From fcb1e088151d631efd28a40d576dc67c37ca4527 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 9 Apr 2019 18:37:55 -0700 Subject: [PATCH] output and input file refresh. related to https://github.com/nwchemgit/nwchem/issues/109 --- .../metagga_li4h4_1_m08hx_0.nw | 2 + .../metagga_li4h4_1_m08hx_0.out | 99679 +++++++++++----- 2 files changed, 68281 insertions(+), 31400 deletions(-) diff --git a/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.nw b/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.nw index 1751f9e76e..e972a7a864 100644 --- a/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.nw +++ b/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.nw @@ -20,6 +20,8 @@ dft direct odft mult 2 + grid fine + convergence energy 1d-9 xc xm08-hx maxiter 100 end diff --git a/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.out b/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.out index 53fda3ac02..51cc06ab45 100644 --- a/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.out +++ b/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.out @@ -1,5 +1,4 @@ - argument 1 = metagga_li4h4_1_m08hx_0.nw -All connections between all procs tested: SUCCESS + argument 1 = /home/edo/cascade/git/nwchem/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.nw @@ -26,6 +25,8 @@ dft direct odft mult 2 + grid fine + convergence energy 1d-9 xc xm08-hx maxiter 100 end @@ -44,7 +45,7 @@ task dft frequencies numerical - Northwest Computational Chemistry Package (NWChem) 6.5 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -52,7 +53,7 @@ task dft frequencies numerical Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -77,20 +78,21 @@ task dft frequencies numerical Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16/bin/LINUX64/nwchem - date = Tue Feb 3 08:19:59 2015 + hostname = g20 + program = /home/edo/cascade/git/nwchem/bin/LINUX64/nwchem.sos + date = Tue Apr 9 17:55:13 2019 - compiled = Mon_Feb_02_10:11:44_2015 - source = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16 + compiled = Tue_Apr_09_15:44:41_2019 + source = /home/edo/cascade/git/nwchem nwchem branch = Development - nwchem revision = 26704 - ga revision = 10514 - input = metagga_li4h4_1_m08hx_0.nw + nwchem revision = nwchem_on_git-759-g1115f56 + ga revision = 5.6.5 + use scalapack = T + input = /home/edo/cascade/git/nwchem/QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.nw prefix = metagga_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.db + data base = /dtemp/emsls49645/edo/metagga_dat.db status = startup - nproc = 4 + nproc = 32 time left = -1s @@ -98,8 +100,8 @@ task dft frequencies numerical Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + 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 verify = yes @@ -109,8 +111,8 @@ task dft frequencies numerical Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir + 0 permanent = /dtemp/emsls49645/edo + 0 scratch = /dtemp/emsls49645/edo @@ -127,12 +129,8 @@ task dft frequencies numerical ------ auto-z ------ - autoz: excessive number of variables 202 - 18 - - AUTOZ failed to generate good internal coordinates. - Cartesian coordinates will be used in optimizations. - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -166,6 +164,218 @@ task dft frequencies numerical ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.80084 + 2 Stretch 1 4 1.80288 + 3 Stretch 1 5 2.82858 + 4 Stretch 1 6 2.50837 + 5 Stretch 1 7 2.82732 + 6 Stretch 2 6 1.80143 + 7 Stretch 2 7 1.71002 + 8 Stretch 3 5 1.85993 + 9 Stretch 3 7 1.85777 + 10 Stretch 3 8 0.92926 + 11 Stretch 4 5 1.70870 + 12 Stretch 4 6 1.80383 + 13 Stretch 5 6 2.82773 + 14 Stretch 5 8 1.86789 + 15 Stretch 6 7 2.82160 + 16 Stretch 7 8 1.86239 + 17 Bend 1 2 6 88.26684 + 18 Bend 1 2 7 107.25191 + 19 Bend 1 4 5 107.28671 + 20 Bend 1 4 6 88.13013 + 21 Bend 1 5 3 60.44036 + 22 Bend 1 5 4 37.48759 + 23 Bend 1 5 6 52.65033 + 24 Bend 1 5 8 73.96664 + 25 Bend 1 6 2 45.85684 + 26 Bend 1 6 4 45.91940 + 27 Bend 1 6 5 63.69226 + 28 Bend 1 6 7 63.75493 + 29 Bend 1 7 2 37.46561 + 30 Bend 1 7 3 60.48304 + 31 Bend 1 7 6 52.72435 + 32 Bend 1 7 8 74.06697 + 33 Bend 2 1 4 90.39245 + 34 Bend 2 1 5 93.01641 + 35 Bend 2 1 6 45.87631 + 36 Bend 2 1 7 35.28247 + 37 Bend 2 6 4 90.34316 + 38 Bend 2 6 5 93.03139 + 39 Bend 2 6 7 35.43923 + 40 Bend 2 7 3 91.33430 + 41 Bend 2 7 6 37.64999 + 42 Bend 2 7 8 90.97513 + 43 Bend 3 5 4 91.22279 + 44 Bend 3 5 6 73.53684 + 45 Bend 3 5 8 28.86844 + 46 Bend 3 7 6 73.72329 + 47 Bend 3 7 8 28.92980 + 48 Bend 3 8 5 75.09086 + 49 Bend 3 8 7 75.25936 + 50 Bend 4 1 5 35.22570 + 51 Bend 4 1 6 45.95047 + 52 Bend 4 1 7 92.86090 + 53 Bend 4 5 6 37.54522 + 54 Bend 4 5 8 90.77060 + 55 Bend 4 6 5 35.25750 + 56 Bend 4 6 7 93.02813 + 57 Bend 5 1 6 63.65741 + 58 Bend 5 1 7 75.40830 + 59 Bend 5 3 7 137.00357 + 60 Bend 5 3 8 76.04070 + 61 Bend 5 4 6 107.19728 + 62 Bend 5 6 7 75.51132 + 63 Bend 5 8 7 136.03342 + 64 Bend 6 1 7 63.52072 + 65 Bend 6 2 7 106.91078 + 66 Bend 6 5 8 59.44681 + 67 Bend 6 7 8 59.62211 + 68 Bend 7 3 8 75.81084 + 69 Torsion 1 2 6 4 12.76958 + 70 Torsion 1 2 6 5 47.94345 + 71 Torsion 1 2 6 7 107.51285 + 72 Torsion 1 2 7 3 -32.80035 + 73 Torsion 1 2 7 6 -93.51522 + 74 Torsion 1 2 7 8 -61.73397 + 75 Torsion 1 4 5 3 33.00477 + 76 Torsion 1 4 5 6 93.47122 + 77 Torsion 1 4 5 8 61.87420 + 78 Torsion 1 4 6 2 -12.75585 + 79 Torsion 1 4 6 5 -107.52498 + 80 Torsion 1 4 6 7 -48.11229 + 81 Torsion 1 5 3 7 61.34732 + 82 Torsion 1 5 3 8 111.78044 + 83 Torsion 1 5 4 6 -93.47122 + 84 Torsion 1 5 6 2 -36.46765 + 85 Torsion 1 5 6 4 49.83295 + 86 Torsion 1 5 6 7 -67.55772 + 87 Torsion 1 5 8 3 -57.18651 + 88 Torsion 1 5 8 7 -8.12955 + 89 Torsion 1 6 2 7 -107.51285 + 90 Torsion 1 6 4 5 107.52498 + 91 Torsion 1 6 5 3 65.06536 + 92 Torsion 1 6 5 4 -49.83295 + 93 Torsion 1 6 5 8 92.69601 + 94 Torsion 1 6 7 2 49.72917 + 95 Torsion 1 6 7 3 -64.99007 + 96 Torsion 1 6 7 8 -92.65208 + 97 Torsion 1 7 2 6 93.51522 + 98 Torsion 1 7 3 5 -61.34967 + 99 Torsion 1 7 3 8 -111.85262 + 100 Torsion 1 7 6 2 -49.72917 + 101 Torsion 1 7 6 4 36.60218 + 102 Torsion 1 7 6 5 67.48294 + 103 Torsion 1 7 8 3 57.13468 + 104 Torsion 1 7 8 5 8.12908 + 105 Torsion 2 1 4 5 -94.67666 + 106 Torsion 2 1 4 6 12.76019 + 107 Torsion 2 1 5 3 -54.83598 + 108 Torsion 2 1 5 4 86.40305 + 109 Torsion 2 1 5 6 36.48103 + 110 Torsion 2 1 5 8 -27.02995 + 111 Torsion 2 1 6 4 -162.08042 + 112 Torsion 2 1 6 5 -124.19681 + 113 Torsion 2 1 6 7 -38.06244 + 114 Torsion 2 1 7 3 141.51278 + 115 Torsion 2 1 7 6 50.01364 + 116 Torsion 2 1 7 8 113.67850 + 117 Torsion 2 6 1 4 162.08042 + 118 Torsion 2 6 1 5 124.19681 + 119 Torsion 2 6 1 7 38.06244 + 120 Torsion 2 6 4 5 94.76914 + 121 Torsion 2 6 5 3 28.59771 + 122 Torsion 2 6 5 4 -86.30060 + 123 Torsion 2 6 5 8 56.22836 + 124 Torsion 2 6 7 3 -114.71924 + 125 Torsion 2 6 7 8 -142.38125 + 126 Torsion 2 7 1 4 -86.63176 + 127 Torsion 2 7 1 5 -117.51945 + 128 Torsion 2 7 1 6 -50.01364 + 129 Torsion 2 7 3 5 -39.09879 + 130 Torsion 2 7 3 8 -89.60174 + 131 Torsion 2 7 6 4 86.33135 + 132 Torsion 2 7 6 5 117.21211 + 133 Torsion 2 7 8 3 90.99405 + 134 Torsion 2 7 8 5 41.98845 + 135 Torsion 3 5 1 4 -141.23903 + 136 Torsion 3 5 1 6 -91.31701 + 137 Torsion 3 5 1 7 -23.97448 + 138 Torsion 3 5 4 6 -60.46645 + 139 Torsion 3 5 6 4 114.89831 + 140 Torsion 3 5 6 7 -2.49236 + 141 Torsion 3 5 8 7 49.05696 + 142 Torsion 3 7 1 4 54.88101 + 143 Torsion 3 7 1 5 23.99333 + 144 Torsion 3 7 1 6 91.49914 + 145 Torsion 3 7 2 6 60.71487 + 146 Torsion 3 7 6 4 -28.38789 + 147 Torsion 3 7 6 5 2.49287 + 148 Torsion 3 7 8 5 -49.00560 + 149 Torsion 3 8 5 4 -91.13498 + 150 Torsion 3 8 5 6 -112.89752 + 151 Torsion 3 8 7 6 112.88932 + 152 Torsion 4 1 2 6 -12.77647 + 153 Torsion 4 1 2 7 94.40075 + 154 Torsion 4 1 5 6 -49.92202 + 155 Torsion 4 1 5 8 -113.43300 + 156 Torsion 4 1 6 5 37.88362 + 157 Torsion 4 1 6 7 124.01799 + 158 Torsion 4 1 7 6 -36.61813 + 159 Torsion 4 1 7 8 27.04673 + 160 Torsion 4 5 1 6 49.92202 + 161 Torsion 4 5 1 7 117.26455 + 162 Torsion 4 5 3 7 38.94498 + 163 Torsion 4 5 3 8 89.37809 + 164 Torsion 4 5 6 7 -117.39067 + 165 Torsion 4 5 8 7 -42.07802 + 166 Torsion 4 6 1 5 -37.88362 + 167 Torsion 4 6 1 7 -124.01799 + 168 Torsion 4 6 2 7 -94.74326 + 169 Torsion 4 6 5 8 142.52896 + 170 Torsion 4 6 7 8 -56.04990 + 171 Torsion 5 1 2 6 -47.92346 + 172 Torsion 5 1 2 7 59.25376 + 173 Torsion 5 1 4 6 107.43686 + 174 Torsion 5 1 6 7 86.13437 + 175 Torsion 5 1 7 6 -67.50581 + 176 Torsion 5 1 7 8 -3.84095 + 177 Torsion 5 3 7 6 -5.38707 + 178 Torsion 5 3 7 8 50.50295 + 179 Torsion 5 3 8 7 -147.16321 + 180 Torsion 5 4 1 6 -107.43686 + 181 Torsion 5 4 1 7 -59.46324 + 182 Torsion 5 4 6 7 59.41270 + 183 Torsion 5 6 1 7 -86.13437 + 184 Torsion 5 6 2 7 -59.56940 + 185 Torsion 5 6 7 8 -25.16913 + 186 Torsion 5 8 3 7 147.16321 + 187 Torsion 5 8 7 6 63.88372 + 188 Torsion 6 1 2 7 107.17722 + 189 Torsion 6 1 5 8 -63.51098 + 190 Torsion 6 1 7 8 63.66486 + 191 Torsion 6 2 1 7 -107.17722 + 192 Torsion 6 2 7 8 31.78125 + 193 Torsion 6 4 1 7 47.97361 + 194 Torsion 6 4 5 8 -31.59702 + 195 Torsion 6 5 1 7 67.34253 + 196 Torsion 6 5 3 7 5.38052 + 197 Torsion 6 5 3 8 55.81364 + 198 Torsion 6 5 8 7 -63.84056 + 199 Torsion 6 7 3 8 -55.89002 + 200 Torsion 7 1 5 8 3.83156 + 201 Torsion 7 3 5 8 -50.43312 + 202 Torsion 7 6 5 8 25.13829 + XYZ format geometry ------------------- @@ -194,10 +404,6 @@ task dft frequencies numerical - library name resolved from: environment - library file name is: < - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/../src/basis/libraries/> - Summary of "ao basis" -> "" (cartesian) @@ -216,6 +422,7 @@ task dft frequencies numerical ---------------------------- + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -232,7 +439,7 @@ task dft frequencies numerical initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F - source of zmatrix = + source of zmatrix = autoz ------------------- @@ -240,7 +447,54 @@ task dft frequencies numerical ------------------- + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 94 95 + 96 97 98 99 100 + 101 102 103 104 105 + 106 107 108 109 110 + 111 112 113 114 115 + 116 117 118 119 120 + 121 122 123 124 125 + 126 127 128 129 130 + 131 132 133 134 135 + 136 137 138 139 140 + 141 142 143 144 145 + 146 147 148 149 150 + 151 152 153 154 155 + 156 157 158 159 160 + 161 162 163 164 165 + 166 167 168 169 170 + 171 172 173 174 175 + 176 177 178 179 180 + 181 182 183 184 185 + 186 187 188 189 190 + 191 192 193 194 195 + 196 197 198 199 200 + 201 202 + + 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 @@ -359,6 +613,10 @@ task dft frequencies numerical Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. General Information ------------------- @@ -375,9 +633,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -386,15 +644,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 18.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -402,7 +660,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -414,11 +672,11 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Superposition of Atomic Density Guess @@ -437,1944 +695,3181 @@ task dft frequencies numerical HOMO = -0.316863 LUMO = -0.230633 - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 14.999979286744 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.8890253239 -5.56D+01 9.55D-03 8.97D-02 4.9 - 5.68D-03 7.82D-02 - d= 0,ls=0.0,diis 2 -31.9471536461 -5.81D-02 1.07D-03 5.65D-03 9.5 - 7.36D-04 5.65D-03 - Grid integrated density: 14.999984367813 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9503791554 -3.23D-03 7.65D-04 9.20D-04 14.0 - 2.15D-04 8.57D-04 - Grid integrated density: 14.999984131641 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9509419381 -5.63D-04 4.52D-04 3.06D-05 18.6 - 7.35D-05 3.07D-05 - Grid integrated density: 14.999984079022 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -31.9509709603 -2.90D-05 1.25D-04 1.10D-06 23.2 - 1.78D-05 5.62D-07 - Grid integrated density: 14.999984053920 - Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 1 -31.8890274926 -5.56D+01 9.56D-03 8.97D-02 1.2 + 5.68D-03 7.81D-02 + d= 0,ls=0.0,diis 2 -31.9471461229 -5.81D-02 1.07D-03 5.66D-03 1.7 + 7.34D-04 5.65D-03 + d= 0,ls=0.0,diis 3 -31.9503725144 -3.23D-03 7.35D-04 9.21D-04 2.2 + 2.16D-04 8.58D-04 + d= 0,ls=0.0,diis 4 -31.9509356252 -5.63D-04 4.60D-04 3.06D-05 2.7 + 7.21D-05 3.07D-05 + d= 0,ls=0.0,diis 5 -31.9509646663 -2.90D-05 1.33D-04 1.10D-06 3.3 + 1.77D-05 5.62D-07 Resetting Diis - d= 0,ls=0.0,diis 6 -31.9509731000 -2.14D-06 3.04D-05 1.06D-07 27.8 - 5.52D-06 7.04D-08 - Grid integrated density: 14.999984051197 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 7 -31.9509733166 -2.17D-07 4.74D-06 9.69D-09 32.6 - 1.23D-06 6.52D-09 + d= 0,ls=0.0,diis 6 -31.9509668073 -2.14D-06 3.06D-05 1.06D-07 3.8 + 5.49D-06 7.01D-08 + d= 0,ls=0.0,diis 7 -31.9509670236 -2.16D-07 4.64D-06 9.65D-09 4.4 + 1.23D-06 6.49D-09 + d= 0,ls=0.0,diis 8 -31.9509670382 -1.46D-08 1.93D-06 1.61D-09 4.9 + 4.28D-07 1.81D-09 + d= 0,ls=0.0,diis 9 -31.9509670410 -2.85D-09 1.58D-06 4.40D-10 5.4 + 2.98D-07 3.29D-10 + d= 0,ls=0.0,diis 10 -31.9509670417 -7.10D-10 5.79D-08 1.70D-11 6.0 + 2.39D-08 1.59D-11 - Total DFT energy = -31.950973316601 - One electron energy = -86.182303089299 - Coulomb energy = 39.013706151829 - Exchange-Corr. energy = -8.484949975049 + Total DFT energy = -31.950967041713 + One electron energy = -86.182345521950 + Coulomb energy = 39.013739664909 + Exchange-Corr. energy = -8.484934780592 Nuclear repulsion energy = 23.702573595919 - Numeric. integr. density = 14.999984051197 + Numeric. integr. density = 15.000000879875 - Total iterative time = 32.2s + Total iterative time = 5.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.279819D+00 - MO Center= 8.7D-01, 8.4D-01, -8.6D-01, r^2= 1.6D+00 + Vector 1 Occ=1.000000D+00 E=-2.279816D+00 + MO Center= 8.8D-01, 8.4D-01, -8.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.572582 5 Li s 61 0.368977 5 Li s - 118 0.237593 7 Li s 119 0.153315 7 Li s + 60 0.573945 5 Li s 61 0.369855 5 Li s + 118 0.234281 7 Li s 119 0.151183 7 Li s + 73 0.055740 5 Li s 83 -0.052682 5 Li dxx + 88 -0.052711 5 Li dzz 86 -0.052402 5 Li dyy + 65 0.047108 5 Li s 66 0.043066 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.279644D+00 - MO Center= -8.4D-01, 8.3D-01, 8.9D-01, r^2= 1.6D+00 + Vector 2 Occ=1.000000D+00 E=-2.279639D+00 + MO Center= -8.5D-01, 8.3D-01, 9.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.572725 7 Li s 119 0.368835 7 Li s - 60 -0.237956 5 Li s 61 -0.153040 5 Li s + 118 0.574087 7 Li s 119 0.369714 7 Li s + 60 -0.234645 5 Li s 61 -0.150905 5 Li s + 123 0.059259 7 Li s 144 -0.055787 7 Li dyy + 131 0.054734 7 Li s 146 -0.052878 7 Li dzz + 141 -0.052118 7 Li dxx 69 -0.043518 5 Li s - Vector 3 Occ=1.000000D+00 E=-2.263954D+00 + Vector 3 Occ=1.000000D+00 E=-2.263936D+00 MO Center= -2.4D-01, -1.0D+00, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.489573 1 Li s 89 0.379790 6 Li s - 2 0.315143 1 Li s 90 0.245084 6 Li s + 1 0.489556 1 Li s 89 0.379813 6 Li s + 2 0.315143 1 Li s 90 0.245106 6 Li s + 6 0.068649 1 Li s 94 0.063645 6 Li s + 14 0.049620 1 Li s 24 -0.047801 1 Li dxx + 29 -0.047829 1 Li dzz 27 -0.044670 1 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.262946D+00 + Vector 4 Occ=1.000000D+00 E=-2.262928D+00 MO Center= 2.0D-01, -1.0D+00, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.490475 6 Li s 1 -0.380953 1 Li s - 90 0.313269 6 Li s 102 0.303528 6 Li s - 14 -0.300447 1 Li s 2 -0.242713 1 Li s + 89 0.490457 6 Li s 1 -0.380975 1 Li s + 90 0.313276 6 Li s 102 0.303536 6 Li s + 14 -0.300450 1 Li s 2 -0.242742 1 Li s + 98 0.096065 6 Li s 10 -0.087992 1 Li s + 112 -0.051743 6 Li dxx 117 -0.051429 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.700818D-01 + Vector 5 Occ=1.000000D+00 E=-6.700802D-01 MO Center= 3.1D-02, 1.2D+00, 3.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229678 3 H s 148 0.229462 8 H s - 40 0.185333 3 H s 147 0.185228 8 H s - 42 0.161808 3 H s 149 0.162032 8 H s + 41 0.229684 3 H s 148 0.229457 8 H s + 40 0.185331 3 H s 147 0.185224 8 H s + 42 0.161793 3 H s 149 0.162011 8 H s + 65 0.097712 5 Li s 123 0.097698 7 Li s + 14 0.066036 1 Li s 102 0.066038 6 Li s - Vector 6 Occ=1.000000D+00 E=-4.715667D-01 + Vector 6 Occ=1.000000D+00 E=-4.715778D-01 MO Center= -1.7D-02, -6.7D-01, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.235876 2 H s 52 0.235174 4 H s - 6 0.196326 1 Li s 94 0.193848 6 Li s - 31 0.186138 2 H s 51 0.185328 4 H s + 32 0.235869 2 H s 52 0.235164 4 H s + 6 0.196365 1 Li s 94 0.193878 6 Li s + 31 0.186143 2 H s 51 0.185331 4 H s + 30 0.147557 2 H s 50 0.146935 4 H s + 65 0.114840 5 Li s 123 0.115053 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.296072D-01 + Vector 7 Occ=1.000000D+00 E=-4.296206D-01 MO Center= -1.1D-02, -7.5D-01, -2.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.230114 2 H s 52 -0.230906 4 H s - 31 0.202816 2 H s 51 -0.203432 4 H s - 30 0.160820 2 H s 50 -0.161360 4 H s - 65 -0.157834 5 Li s 123 0.157050 7 Li s + 32 0.230135 2 H s 52 -0.230940 4 H s + 31 0.202821 2 H s 51 -0.203442 4 H s + 30 0.160816 2 H s 50 -0.161359 4 H s + 65 -0.157854 5 Li s 123 0.157064 7 Li s + 63 0.067980 5 Li py 121 -0.067511 7 Li py - Vector 8 Occ=1.000000D+00 E=-3.115772D-01 + Vector 8 Occ=1.000000D+00 E=-3.115740D-01 MO Center= 1.8D-02, 9.4D-01, 2.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.474725 3 H s 149 -0.476219 8 H s - 150 -0.374359 8 H s 43 0.372236 3 H s - 94 -0.201993 6 Li s 6 0.199718 1 Li s - 10 0.189835 1 Li s 98 -0.185974 6 Li s - 41 0.166606 3 H s 148 -0.167020 8 H s + 42 0.474696 3 H s 149 -0.476200 8 H s + 150 -0.374574 8 H s 43 0.372434 3 H s + 94 -0.201868 6 Li s 6 0.199585 1 Li s + 10 0.189648 1 Li s 98 -0.185802 6 Li s + 41 0.166614 3 H s 148 -0.167028 8 H s - Vector 9 Occ=0.000000D+00 E=-1.526522D-01 + Vector 9 Occ=0.000000D+00 E=-1.526506D-01 MO Center= 1.1D-02, 6.8D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.603383 6 Li s 102 0.597945 6 Li s - 10 0.572545 1 Li s 14 0.561476 1 Li s - 73 -0.538332 5 Li s 131 -0.540321 7 Li s - 33 -0.287044 2 H s 53 -0.287169 4 H s - 100 0.211980 6 Li py 12 0.202047 1 Li py + 98 0.603257 6 Li s 102 0.598333 6 Li s + 10 0.572550 1 Li s 14 0.561662 1 Li s + 73 -0.538621 5 Li s 131 -0.540684 7 Li s + 33 -0.287220 2 H s 53 -0.287314 4 H s + 100 0.211985 6 Li py 12 0.202070 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.286475D-01 + Vector 10 Occ=0.000000D+00 E=-1.286515D-01 MO Center= 2.2D-02, 1.5D+00, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.177751 5 Li s 127 -1.179383 7 Li s - 65 0.452504 5 Li s 123 -0.452444 7 Li s - 73 0.384057 5 Li s 131 -0.383607 7 Li s - 33 0.326439 2 H s 53 -0.325146 4 H s - 130 0.157088 7 Li pz 70 -0.154493 5 Li px + 69 1.177496 5 Li s 127 -1.179171 7 Li s + 65 0.452570 5 Li s 123 -0.452576 7 Li s + 73 0.385862 5 Li s 131 -0.384924 7 Li s + 33 0.326360 2 H s 53 -0.325031 4 H s + 130 0.156966 7 Li pz 70 -0.154372 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.176280D-01 + Vector 11 Occ=0.000000D+00 E=-1.176348D-01 MO Center= 1.6D-02, 2.5D-01, 1.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.258216 7 Li px 66 0.254845 5 Li px - 68 0.251947 5 Li pz 126 -0.249321 7 Li pz - 128 -0.164395 7 Li px 70 0.163129 5 Li px - 72 0.161118 5 Li pz 130 -0.160238 7 Li pz - 9 0.152367 1 Li pz 97 -0.152001 6 Li pz + 124 -0.258227 7 Li px 66 0.254868 5 Li px + 68 0.251990 5 Li pz 126 -0.249370 7 Li pz + 128 -0.164431 7 Li px 70 0.163184 5 Li px + 72 0.161182 5 Li pz 130 -0.160317 7 Li pz + 9 0.152324 1 Li pz 97 -0.151970 6 Li pz - Vector 12 Occ=0.000000D+00 E=-1.164461D-01 - MO Center= 6.3D-02, -2.0D+00, 5.4D-02, r^2= 7.8D+00 + Vector 12 Occ=0.000000D+00 E=-1.164316D-01 + MO Center= 6.2D-02, -2.0D+00, 5.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.422165 5 Li s 127 0.422612 7 Li s - 102 -0.308136 6 Li s 65 0.305492 5 Li s - 123 0.305836 7 Li s 43 -0.301851 3 H s - 33 -0.286650 2 H s 53 -0.287266 4 H s - 14 -0.280471 1 Li s 131 0.252709 7 Li s + 69 0.421649 5 Li s 127 0.422120 7 Li s + 102 -0.309239 6 Li s 65 0.305653 5 Li s + 123 0.306022 7 Li s 43 -0.301314 3 H s + 33 -0.286461 2 H s 53 -0.287094 4 H s + 14 -0.282518 1 Li s 131 0.254602 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.151799D-01 + Vector 13 Occ=0.000000D+00 E=-1.151606D-01 MO Center= -2.6D-01, -1.1D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.269177 1 Li s 150 1.151072 8 H s - 43 -1.136889 3 H s 98 -1.115142 6 Li s - 14 0.505174 1 Li s 149 0.418332 8 H s - 6 0.399864 1 Li s 42 -0.398821 3 H s - 102 -0.391480 6 Li s 94 -0.347364 6 Li s + 10 1.269597 1 Li s 150 1.151275 8 H s + 43 -1.137237 3 H s 98 -1.115629 6 Li s + 14 0.511826 1 Li s 149 0.418284 8 H s + 6 0.400166 1 Li s 42 -0.398862 3 H s + 102 -0.397741 6 Li s 94 -0.347729 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.081603D-01 + Vector 14 Occ=0.000000D+00 E=-1.081453D-01 MO Center= 1.4D-01, 7.7D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.286404 6 Li s 10 1.154393 1 Li s - 127 -0.789303 7 Li s 69 -0.777715 5 Li s - 131 -0.756035 7 Li s 73 -0.751555 5 Li s - 102 0.742905 6 Li s 14 0.703989 1 Li s - 53 -0.518567 4 H s 33 -0.515180 2 H s + 98 1.287708 6 Li s 10 1.155077 1 Li s + 127 -0.790102 7 Li s 69 -0.778350 5 Li s + 131 -0.758927 7 Li s 73 -0.753692 5 Li s + 102 0.747837 6 Li s 14 0.704280 1 Li s + 53 -0.519247 4 H s 33 -0.515852 2 H s - Vector 15 Occ=0.000000D+00 E=-7.323299D-02 + Vector 15 Occ=0.000000D+00 E=-7.322396D-02 MO Center= 4.6D-02, 1.3D+00, 1.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.914229 6 Li s 10 0.890487 1 Li s - 127 -0.650744 7 Li s 69 -0.641302 5 Li s - 33 -0.509876 2 H s 53 -0.510166 4 H s - 131 0.344985 7 Li s 123 -0.325962 7 Li s - 65 -0.322190 5 Li s 73 0.317510 5 Li s + 98 0.914502 6 Li s 10 0.890691 1 Li s + 127 -0.649590 7 Li s 69 -0.640127 5 Li s + 33 -0.509199 2 H s 53 -0.509462 4 H s + 131 0.366163 7 Li s 73 0.338963 5 Li s + 123 -0.325802 7 Li s 65 -0.322031 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.628143D-02 - MO Center= -3.0D-02, -7.9D-01, -2.0D-03, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-6.626307D-02 + MO Center= -3.0D-02, -7.8D-01, -1.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.126630 7 Li s 73 1.111508 5 Li s - 69 -0.611977 5 Li s 127 0.604341 7 Li s - 133 0.394522 7 Li py 75 -0.391109 5 Li py - 65 -0.359913 5 Li s 123 0.357035 7 Li s - 68 -0.246908 5 Li pz 129 0.246499 7 Li py + 131 -1.186759 7 Li s 73 1.173197 5 Li s + 69 -0.616097 5 Li s 127 0.608666 7 Li s + 133 0.399136 7 Li py 75 -0.396066 5 Li py + 65 -0.359980 5 Li s 123 0.357130 7 Li s + 68 -0.247099 5 Li pz 129 0.246809 7 Li py - Vector 17 Occ=0.000000D+00 E=-6.117245D-02 - MO Center= 2.0D-02, 2.0D+00, 3.0D-02, r^2= 3.3D+01 + Vector 17 Occ=0.000000D+00 E=-6.111844D-02 + MO Center= 2.1D-02, 2.0D+00, 3.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.708737 6 Li s 10 1.684762 1 Li s - 150 0.811458 8 H s 43 -0.785430 3 H s - 94 -0.366565 6 Li s 6 0.364097 1 Li s - 104 0.302572 6 Li py 16 -0.297891 1 Li py - 99 0.287972 6 Li px 101 0.284226 6 Li pz + 98 -1.719175 6 Li s 10 1.695066 1 Li s + 150 0.810407 8 H s 43 -0.784317 3 H s + 94 -0.368075 6 Li s 6 0.365601 1 Li s + 104 0.325171 6 Li py 16 -0.318076 1 Li py + 99 0.288783 6 Li px 101 0.284991 6 Li pz - Vector 18 Occ=0.000000D+00 E=-5.202952D-02 - MO Center= 3.4D-02, 8.7D-01, 3.7D-02, r^2= 6.3D+01 + Vector 18 Occ=0.000000D+00 E=-5.186650D-02 + MO Center= 3.4D-02, 8.6D-01, 3.6D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.030123 5 Li s 131 1.019085 7 Li s - 15 -0.399249 1 Li px 103 0.400077 6 Li px - 17 -0.393963 1 Li pz 105 0.393590 6 Li pz - 104 -0.334999 6 Li py 16 -0.294354 1 Li py - 102 -0.243520 6 Li s 75 0.215832 5 Li py + 73 0.988853 5 Li s 131 0.979886 7 Li s + 15 -0.389020 1 Li px 103 0.390097 6 Li px + 17 -0.383738 1 Li pz 105 0.383610 6 Li pz + 104 -0.320008 6 Li py 16 -0.279988 1 Li py + 75 0.213262 5 Li py 134 0.212157 7 Li pz - Vector 19 Occ=0.000000D+00 E=-4.405994D-02 - MO Center= 1.1D-01, 3.6D+00, 2.3D-02, r^2= 5.8D+01 + Vector 19 Occ=0.000000D+00 E=-4.387536D-02 + MO Center= 1.1D-01, 3.6D+00, 2.4D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.990041 5 Li s 131 -8.721884 7 Li s - 75 -1.765054 5 Li py 74 -1.707742 5 Li px - 133 1.704696 7 Li py 134 1.705294 7 Li pz - 76 1.669461 5 Li pz 132 -1.617853 7 Li px - 69 0.901193 5 Li s 127 -0.886134 7 Li s + 73 8.656961 5 Li s 131 -8.410210 7 Li s + 75 -1.713333 5 Li py 74 -1.671959 5 Li px + 134 1.671041 7 Li pz 133 1.656483 7 Li py + 76 1.633531 5 Li pz 132 -1.584814 7 Li px + 69 0.932048 5 Li s 127 -0.916809 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.343438D-02 - MO Center= -1.8D-01, -3.2D+00, -1.1D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.321640D-02 + MO Center= -1.7D-01, -3.2D+00, -1.1D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.541519 1 Li s 131 -13.384864 7 Li s - 73 -13.013343 5 Li s 102 12.617841 6 Li s - 16 2.724923 1 Li py 104 2.682448 6 Li py - 133 1.954326 7 Li py 75 1.908241 5 Li py - 134 1.720544 7 Li pz 74 1.636871 5 Li px + 14 13.223013 1 Li s 131 -13.080329 7 Li s + 73 -12.698647 5 Li s 102 12.312575 6 Li s + 16 2.675596 1 Li py 104 2.632282 6 Li py + 133 1.906790 7 Li py 75 1.860645 5 Li py + 134 1.689157 7 Li pz 74 1.604538 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.187378D-02 - MO Center= -1.2D-01, -3.8D+00, -1.5D-01, r^2= 5.7D+01 + Vector 21 Occ=0.000000D+00 E=-4.168167D-02 + MO Center= -1.2D-01, -3.8D+00, -1.5D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.779968 6 Li s 14 23.254607 1 Li s - 15 3.185267 1 Li px 17 3.188740 1 Li pz - 103 3.087751 6 Li px 105 3.049052 6 Li pz - 104 -2.839591 6 Li py 16 2.459049 1 Li py - 10 1.136042 1 Li s 98 -1.134367 6 Li s + 102 -23.276513 6 Li s 14 22.761064 1 Li s + 15 3.127249 1 Li px 17 3.133049 1 Li pz + 103 3.030428 6 Li px 105 2.993993 6 Li pz + 104 -2.793850 6 Li py 16 2.419210 1 Li py + 10 1.176682 1 Li s 98 -1.177663 6 Li s - Vector 22 Occ=0.000000D+00 E=-3.961870D-02 - MO Center= -6.0D-01, 4.2D-01, -5.7D-01, r^2= 6.7D+01 + Vector 22 Occ=0.000000D+00 E=-3.941534D-02 + MO Center= -1.2D+00, 8.4D-02, -1.2D+00, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -2.688013 7 Li s 73 2.602771 5 Li s - 132 -1.171623 7 Li px 76 1.135608 5 Li pz - 17 0.857241 1 Li pz 74 0.847828 5 Li px - 15 -0.829269 1 Li px 134 -0.811160 7 Li pz - 133 0.562311 7 Li py 75 -0.496161 5 Li py + 131 -5.786499 7 Li s 73 5.724333 5 Li s + 17 1.335308 1 Li pz 15 -1.321511 1 Li px + 132 -1.257312 7 Li px 76 1.227825 5 Li pz + 133 1.142440 7 Li py 75 -1.092074 5 Li py + 74 0.568702 5 Li px 103 -0.569624 6 Li px - Vector 23 Occ=0.000000D+00 E=-3.947495D-02 - MO Center= 5.4D-01, -2.0D+00, 5.0D-01, r^2= 4.4D+01 + Vector 23 Occ=0.000000D+00 E=-3.934855D-02 + MO Center= 1.2D+00, -1.7D+00, 1.1D+00, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.068546 5 Li s 131 -13.755077 7 Li s - 75 -2.692770 5 Li py 133 2.478696 7 Li py - 105 2.394102 6 Li pz 15 -2.255270 1 Li px - 103 -2.228438 6 Li px 17 2.089081 1 Li pz - 74 -1.106833 5 Li px 134 1.035713 7 Li pz + 73 12.752089 5 Li s 131 -12.559992 7 Li s + 75 -2.441688 5 Li py 133 2.300547 7 Li py + 105 2.282659 6 Li pz 103 -2.172498 6 Li px + 15 -1.940811 1 Li px 17 1.827095 1 Li pz + 74 -1.237678 5 Li px 134 1.184392 7 Li pz - Vector 24 Occ=0.000000D+00 E=-3.939073D-02 - MO Center= 1.1D-01, 8.8D-01, 1.4D-01, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.919753D-02 + MO Center= 1.1D-01, 9.0D-01, 1.3D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.754511 7 Li s 102 -2.493263 6 Li s - 133 -1.429489 7 Li py 103 1.273886 6 Li px - 75 -1.015836 5 Li py 17 -0.977185 1 Li pz - 105 0.861899 6 Li pz 14 -0.751110 1 Li s - 16 0.697677 1 Li py 15 -0.683390 1 Li px + 102 2.393092 6 Li s 131 -2.173749 7 Li s + 133 1.322801 7 Li py 103 -1.187111 6 Li px + 75 1.094790 5 Li py 73 -0.951266 5 Li s + 105 -0.934913 6 Li pz 17 0.892040 1 Li pz + 15 0.761365 1 Li px 16 -0.703518 1 Li py - Vector 25 Occ=0.000000D+00 E=-3.388154D-02 - MO Center= 1.4D-02, -7.1D-01, -2.9D-03, r^2= 5.4D+01 + Vector 25 Occ=0.000000D+00 E=-3.374482D-02 + MO Center= 1.4D-02, -7.0D-01, -3.3D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.105376 1 Li pz 103 -4.079058 6 Li px - 105 4.024601 6 Li pz 15 3.921872 1 Li px - 74 2.860194 5 Li px 76 2.861970 5 Li pz - 132 -2.830885 7 Li px 134 -2.747768 7 Li pz - 13 -0.685881 1 Li pz 99 -0.672343 6 Li px + 17 -4.065083 1 Li pz 103 -4.038989 6 Li px + 105 3.977033 6 Li pz 15 3.874728 1 Li px + 74 2.828088 5 Li px 76 2.833214 5 Li pz + 132 -2.799333 7 Li px 134 -2.715531 7 Li pz + 13 -0.699594 1 Li pz 99 -0.685743 6 Li px - Vector 26 Occ=0.000000D+00 E=-3.302165D-02 - MO Center= -1.3D-01, -3.6D-01, -1.0D-01, r^2= 5.9D+01 + Vector 26 Occ=0.000000D+00 E=-3.288573D-02 + MO Center= -9.9D-02, -3.7D-01, -6.9D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.503688 6 Li s 14 -10.728479 1 Li s - 16 4.888151 1 Li py 104 -4.416611 6 Li py - 105 -4.148131 6 Li pz 103 -4.033652 6 Li px - 15 -3.969744 1 Li px 17 -3.726643 1 Li pz - 134 2.322061 7 Li pz 132 2.276086 7 Li px + 102 12.378864 6 Li s 14 -11.074342 1 Li s + 16 4.809361 1 Li py 104 -4.396046 6 Li py + 105 -4.129351 6 Li pz 103 -4.012028 6 Li px + 15 -3.969714 1 Li px 17 -3.724127 1 Li pz + 134 2.279772 7 Li pz 132 2.261154 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.271825D-02 - MO Center= 1.7D-01, 4.6D-01, 1.3D-01, r^2= 7.4D+01 + Vector 27 Occ=0.000000D+00 E=-3.248427D-02 + MO Center= 1.4D-01, 4.8D-01, 9.1D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.259146 1 Li s 73 -16.501222 5 Li s - 131 -16.498706 7 Li s 102 15.502680 6 Li s - 75 3.319834 5 Li py 133 3.276469 7 Li py - 104 2.274083 6 Li py 16 1.667419 1 Li py - 76 -1.038662 5 Li pz 132 -1.011934 7 Li px + 14 17.099858 1 Li s 131 -16.517450 7 Li s + 73 -16.426828 5 Li s 102 15.601653 6 Li s + 75 3.319303 5 Li py 133 3.278754 7 Li py + 104 2.195748 6 Li py 16 1.731390 1 Li py + 76 -0.996917 5 Li pz 132 -0.987457 7 Li px - Vector 28 Occ=0.000000D+00 E=-3.083268D-02 - MO Center= -1.4D-02, 5.4D-01, 1.6D-02, r^2= 7.8D+01 + Vector 28 Occ=0.000000D+00 E=-3.060316D-02 + MO Center= -2.2D-02, 5.1D-01, 2.3D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.148863 5 Li s 131 -21.932745 7 Li s - 76 4.662768 5 Li pz 134 4.625836 7 Li pz - 74 -4.569196 5 Li px 132 -4.552120 7 Li px - 133 -1.228660 7 Li py 75 1.142407 5 Li py - 53 -0.684790 4 H s 33 0.680904 2 H s + 73 22.261846 5 Li s 131 -22.131117 7 Li s + 76 4.657594 5 Li pz 134 4.633622 7 Li pz + 74 -4.567247 5 Li px 132 -4.558504 7 Li px + 133 -1.181850 7 Li py 75 1.106163 5 Li py + 53 -0.689323 4 H s 33 0.684278 2 H s - Vector 29 Occ=0.000000D+00 E=-2.799318D-02 - MO Center= 2.4D-02, 2.7D+00, 3.2D-02, r^2= 7.7D+01 + Vector 29 Occ=0.000000D+00 E=-2.774316D-02 + MO Center= 6.9D-03, 2.7D+00, 1.6D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 76.085862 1 Li s 102 -76.442839 6 Li s - 15 8.231332 1 Li px 17 8.098213 1 Li pz - 103 8.070865 6 Li px 105 7.921956 6 Li pz - 104 -4.915692 6 Li py 16 4.350005 1 Li py - 132 3.377789 7 Li px 74 3.313910 5 Li px + 102 -76.826790 6 Li s 14 76.025496 1 Li s + 15 8.240725 1 Li px 17 8.108703 1 Li pz + 103 8.089463 6 Li px 105 7.939226 6 Li pz + 104 -4.963290 6 Li py 16 4.346885 1 Li py + 132 3.417776 7 Li px 76 3.348190 5 Li pz - Vector 30 Occ=0.000000D+00 E=-2.759973D-02 - MO Center= 3.0D-02, 1.3D+00, 3.8D-02, r^2= 5.7D+01 + Vector 30 Occ=0.000000D+00 E=-2.748095D-02 + MO Center= 4.6D-02, 1.3D+00, 5.4D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.724940 1 Li s 73 -17.605062 5 Li s - 131 -17.633399 7 Li s 102 16.492605 6 Li s - 75 3.301885 5 Li py 133 3.266997 7 Li py - 134 2.734169 7 Li pz 74 2.701809 5 Li px - 10 2.587163 1 Li s 98 2.580218 6 Li s + 14 18.551090 1 Li s 73 -17.586660 5 Li s + 131 -17.637067 7 Li s 102 15.660039 6 Li s + 75 3.286522 5 Li py 133 3.260149 7 Li py + 134 2.765391 7 Li pz 74 2.733412 5 Li px + 10 2.639144 1 Li s 98 2.633209 6 Li s - Vector 31 Occ=0.000000D+00 E=-2.248073D-02 - MO Center= 1.4D-01, -1.0D+00, 1.3D-01, r^2= 3.9D+01 + Vector 31 Occ=0.000000D+00 E=-2.240836D-02 + MO Center= 1.3D-01, -1.0D+00, 1.3D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 54.888290 6 Li s 14 -45.142230 1 Li s - 103 -6.622599 6 Li px 43 -6.523143 3 H s - 105 -6.512274 6 Li pz 150 6.528275 8 H s - 15 -5.856282 1 Li px 17 -5.856294 1 Li pz - 73 -5.086079 5 Li s 10 4.722753 1 Li s + 102 54.936391 6 Li s 14 -45.419510 1 Li s + 103 -6.641602 6 Li px 43 -6.525290 3 H s + 105 -6.527378 6 Li pz 150 6.532633 8 H s + 15 -5.894076 1 Li px 17 -5.890501 1 Li pz + 73 -4.957612 5 Li s 10 4.703638 1 Li s - Vector 32 Occ=0.000000D+00 E=-2.075829D-02 - MO Center= -2.1D-01, -2.3D+00, -2.2D-01, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E=-2.061269D-02 + MO Center= -2.0D-01, -2.3D+00, -2.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 62.148293 1 Li s 73 -57.292107 5 Li s - 131 -57.035763 7 Li s 102 53.140690 6 Li s - 16 9.694006 1 Li py 104 9.391776 6 Li py - 75 7.878869 5 Li py 133 7.781111 7 Li py - 15 5.787589 1 Li px 17 5.663202 1 Li pz + 14 61.867597 1 Li s 131 -57.266021 7 Li s + 73 -56.655042 5 Li s 102 53.012713 6 Li s + 16 9.656315 1 Li py 104 9.366520 6 Li py + 133 7.825303 7 Li py 75 7.778987 5 Li py + 15 5.711971 1 Li px 17 5.685137 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.018355D-02 - MO Center= -5.2D-02, -1.7D+00, -5.2D-02, r^2= 6.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.000788D-02 + MO Center= -5.7D-02, -1.7D+00, -4.7D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -44.830872 7 Li s 73 44.104191 5 Li s - 133 7.764434 7 Li py 75 -7.686767 5 Li py - 17 5.591582 1 Li pz 15 -5.458690 1 Li px - 105 5.465495 6 Li pz 103 -5.432697 6 Li px - 69 3.721912 5 Li s 127 -3.736185 7 Li s + 73 44.522930 5 Li s 131 -44.390501 7 Li s + 75 -7.746849 5 Li py 133 7.706742 7 Li py + 17 5.552385 1 Li pz 15 -5.500300 1 Li px + 105 5.500892 6 Li pz 103 -5.399833 6 Li px + 69 3.806486 5 Li s 127 -3.758920 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.325805D-02 - MO Center= -7.7D-01, 6.1D-01, -8.0D-01, r^2= 6.4D+01 + Vector 34 Occ=0.000000D+00 E=-1.306073D-02 + MO Center= -8.2D-01, 7.8D-01, -8.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.840306 5 Li s 131 -28.690652 7 Li s - 76 7.352814 5 Li pz 132 -7.303536 7 Li px - 103 -6.170281 6 Li px 105 6.136322 6 Li pz - 75 -3.421857 5 Li py 133 3.349097 7 Li py - 17 -2.834967 1 Li pz 15 2.636485 1 Li px + 73 32.125966 5 Li s 131 -31.926528 7 Li s + 76 7.690080 5 Li pz 132 -7.632801 7 Li px + 103 -6.181299 6 Li px 105 6.149385 6 Li pz + 75 -3.789794 5 Li py 133 3.705176 7 Li py + 17 -2.469496 1 Li pz 15 2.270640 1 Li px - Vector 35 Occ=0.000000D+00 E=-1.315706D-02 - MO Center= 8.4D-01, 1.7D+00, 8.5D-01, r^2= 7.2D+01 + Vector 35 Occ=0.000000D+00 E=-1.296870D-02 + MO Center= 8.9D-01, 1.6D+00, 9.0D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -47.081275 7 Li s 73 46.503489 5 Li s - 134 8.862231 7 Li pz 74 -8.772856 5 Li px - 17 5.459712 1 Li pz 15 -5.312140 1 Li px - 75 -5.174974 5 Li py 133 5.188235 7 Li py - 76 4.662495 5 Li pz 132 -4.664766 7 Li px + 131 -44.929868 7 Li s 73 44.459291 5 Li s + 134 8.789264 7 Li pz 74 -8.718689 5 Li px + 17 5.664557 1 Li pz 15 -5.505991 1 Li px + 75 -4.934881 5 Li py 133 4.937468 7 Li py + 76 4.132223 5 Li pz 132 -4.129330 7 Li px - Vector 36 Occ=0.000000D+00 E=-1.137278D-02 - MO Center= -3.9D-03, -8.5D-01, -2.5D-03, r^2= 5.6D+01 + Vector 36 Occ=0.000000D+00 E=-1.119396D-02 + MO Center= -2.1D-03, -8.5D-01, -1.2D-03, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.067279 1 Li s 102 -9.926517 6 Li s - 16 -6.040597 1 Li py 104 6.017870 6 Li py - 105 4.446102 6 Li pz 15 4.379683 1 Li px - 103 4.392475 6 Li px 17 4.136322 1 Li pz - 132 -2.974086 7 Li px 76 -2.880387 5 Li pz + 14 12.087139 1 Li s 102 -9.615038 6 Li s + 16 -6.058533 1 Li py 104 6.079665 6 Li py + 105 4.440335 6 Li pz 15 4.386250 1 Li px + 103 4.384830 6 Li px 17 4.134981 1 Li pz + 132 -3.016967 7 Li px 76 -2.922553 5 Li pz - Vector 37 Occ=0.000000D+00 E=-1.117702D-02 - MO Center= 2.3D-02, 2.4D+00, 5.1D-02, r^2= 5.3D+01 + Vector 37 Occ=0.000000D+00 E=-1.102675D-02 + MO Center= 2.5D-02, 2.4D+00, 4.6D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.142994 6 Li s 14 17.045137 1 Li s - 131 -17.028313 7 Li s 73 -16.655848 5 Li s - 69 7.609165 5 Li s 127 7.564516 7 Li s - 98 -5.127116 6 Li s 10 -4.946107 1 Li s - 75 3.149323 5 Li py 133 3.126398 7 Li py + 102 17.344360 6 Li s 14 17.085026 1 Li s + 131 -17.112238 7 Li s 73 -16.813427 5 Li s + 69 7.575958 5 Li s 127 7.525920 7 Li s + 98 -5.083992 6 Li s 10 -4.899575 1 Li s + 75 3.178055 5 Li py 133 3.144433 7 Li py - Vector 38 Occ=0.000000D+00 E=-7.137450D-03 - MO Center= -2.2D-02, -9.7D-02, 1.6D-02, r^2= 3.5D+01 + Vector 38 Occ=0.000000D+00 E=-7.065001D-03 + MO Center= -2.1D-02, -1.0D-01, 1.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.505728 7 Li s 69 9.418833 5 Li s - 131 -9.458566 7 Li s 73 8.899629 5 Li s - 33 3.425385 2 H s 53 -3.284034 4 H s - 129 3.111959 7 Li py 71 -3.087530 5 Li py - 132 -2.505403 7 Li px 76 2.485216 5 Li pz + 127 -9.493391 7 Li s 69 9.392166 5 Li s + 131 -9.098091 7 Li s 73 8.587331 5 Li s + 33 3.414084 2 H s 53 -3.287981 4 H s + 129 3.104476 7 Li py 71 -3.078331 5 Li py + 132 -2.475844 7 Li px 76 2.461770 5 Li pz - Vector 39 Occ=0.000000D+00 E=-5.928534D-03 - MO Center= 3.8D-03, -1.6D+00, -2.3D-02, r^2= 4.3D+01 + Vector 39 Occ=0.000000D+00 E=-5.831384D-03 + MO Center= 1.3D-03, -1.6D+00, -2.6D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.611112 1 Li s 73 -22.349240 5 Li s - 131 -22.351546 7 Li s 102 21.834515 6 Li s - 98 -8.663247 6 Li s 10 -8.357632 1 Li s - 53 5.646429 4 H s 33 5.559332 2 H s - 127 4.101099 7 Li s 104 4.012855 6 Li py + 14 23.325122 1 Li s 73 -22.882832 5 Li s + 131 -22.820473 7 Li s 102 22.128503 6 Li s + 98 -8.653038 6 Li s 10 -8.305683 1 Li s + 53 5.623484 4 H s 33 5.546457 2 H s + 104 4.084150 6 Li py 127 4.063983 7 Li s - Vector 40 Occ=0.000000D+00 E=-2.037418D-03 - MO Center= 3.4D-03, -2.0D-01, 4.9D-03, r^2= 6.5D+01 + Vector 40 Occ=0.000000D+00 E=-2.026102D-03 + MO Center= 5.7D-03, -2.0D-01, 7.3D-03, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -123.025812 6 Li s 14 121.911517 1 Li s - 15 14.387048 1 Li px 17 14.212480 1 Li pz - 103 14.183626 6 Li px 105 13.945035 6 Li pz - 10 11.956954 1 Li s 98 -11.779681 6 Li s - 104 -8.867810 6 Li py 16 7.689172 1 Li py + 102 -123.234233 6 Li s 14 122.068224 1 Li s + 15 14.409669 1 Li px 17 14.231452 1 Li pz + 103 14.210049 6 Li px 105 13.971985 6 Li pz + 10 12.002902 1 Li s 98 -11.802836 6 Li s + 104 -8.883281 6 Li py 16 7.693858 1 Li py - Vector 41 Occ=0.000000D+00 E= 8.763966D-03 - MO Center= -4.3D-02, -1.5D+00, -4.1D-02, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E= 8.885667D-03 + MO Center= -4.3D-02, -1.5D+00, -4.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.202625 6 Li s 131 -11.983085 7 Li s - 73 -11.869183 5 Li s 14 9.913162 1 Li s - 69 -5.773827 5 Li s 127 -5.764081 7 Li s - 98 4.824822 6 Li s 10 4.341519 1 Li s - 100 2.756518 6 Li py 12 2.701353 1 Li py + 102 14.146622 6 Li s 131 -11.956640 7 Li s + 73 -11.851539 5 Li s 14 9.924211 1 Li s + 69 -5.771061 5 Li s 127 -5.760027 7 Li s + 98 4.824008 6 Li s 10 4.342668 1 Li s + 100 2.754816 6 Li py 12 2.699955 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.168446D-02 - MO Center= 6.9D-04, 8.4D-02, -4.5D-04, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.179678D-02 + MO Center= 5.5D-04, 8.5D-02, -4.5D-04, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.922135 7 Li px 70 0.885900 5 Li px - 72 0.886745 5 Li pz 130 -0.839888 7 Li pz - 13 0.732937 1 Li pz 99 0.718465 6 Li px - 11 -0.706423 1 Li px 101 -0.704276 6 Li pz - 15 0.680997 1 Li px 105 0.677427 6 Li pz + 128 -0.922753 7 Li px 70 0.886212 5 Li px + 72 0.887135 5 Li pz 130 -0.839952 7 Li pz + 13 0.732327 1 Li pz 99 0.717754 6 Li px + 11 -0.705927 1 Li px 101 -0.703671 6 Li pz + 15 0.681329 1 Li px 105 0.676887 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.620395D-02 + Vector 43 Occ=0.000000D+00 E= 2.628142D-02 MO Center= 2.9D-02, 1.4D+00, 1.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.285752 5 Li s 131 -26.280138 7 Li s - 69 -4.660128 5 Li s 127 4.641088 7 Li s - 76 4.377597 5 Li pz 134 4.398589 7 Li pz - 74 -4.215131 5 Li px 132 -4.186726 7 Li px - 33 -3.589913 2 H s 53 3.572760 4 H s + 73 26.243537 5 Li s 131 -26.278829 7 Li s + 69 -4.667145 5 Li s 127 4.633003 7 Li s + 134 4.408835 7 Li pz 76 4.385051 5 Li pz + 74 -4.211572 5 Li px 132 -4.185902 7 Li px + 33 -3.572104 2 H s 53 3.566445 4 H s - Vector 44 Occ=0.000000D+00 E= 2.728605D-02 - MO Center= -2.5D-02, -9.5D-01, -2.7D-02, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.731836D-02 + MO Center= -2.4D-02, -9.5D-01, -2.7D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 82.526803 1 Li s 102 -81.644110 6 Li s - 10 20.936739 1 Li s 98 -20.880174 6 Li s - 15 8.653021 1 Li px 17 8.540331 1 Li pz - 103 8.416048 6 Li px 105 8.245449 6 Li pz - 11 6.132127 1 Li px 13 6.034514 1 Li pz + 14 82.208816 1 Li s 102 -81.328319 6 Li s + 10 20.918794 1 Li s 98 -20.867134 6 Li s + 15 8.614462 1 Li px 17 8.499361 1 Li pz + 103 8.378407 6 Li px 105 8.206059 6 Li pz + 11 6.128406 1 Li px 13 6.028283 1 Li pz - Vector 45 Occ=0.000000D+00 E= 3.176332D-02 - MO Center= 3.5D-02, 5.7D-01, 1.6D-02, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 3.184646D-02 + MO Center= 3.2D-02, 5.7D-01, 1.9D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.249350 6 Li s 73 -30.485716 5 Li s - 131 -30.453413 7 Li s 14 29.787811 1 Li s - 104 4.686958 6 Li py 16 4.451867 1 Li py - 75 4.276285 5 Li py 133 4.236493 7 Li py - 69 -4.086093 5 Li s 127 -4.039876 7 Li s + 102 31.239521 6 Li s 73 -30.510830 5 Li s + 131 -30.447910 7 Li s 14 29.815313 1 Li s + 104 4.686296 6 Li py 16 4.453810 1 Li py + 75 4.276472 5 Li py 133 4.239830 7 Li py + 69 -4.096450 5 Li s 127 -4.067319 7 Li s - Vector 46 Occ=0.000000D+00 E= 3.895168D-02 - MO Center= 1.9D-02, 4.5D-01, 2.2D-03, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.902614D-02 + MO Center= 2.5D-02, 4.5D-01, -3.4D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -38.133670 7 Li s 73 37.478124 5 Li s - 127 -5.709802 7 Li s 69 5.618154 5 Li s - 53 5.201971 4 H s 33 -5.138263 2 H s - 133 5.042371 7 Li py 75 -4.995152 5 Li py - 134 4.130221 7 Li pz 74 -4.002048 5 Li px + 131 -38.168266 7 Li s 73 37.545592 5 Li s + 127 -5.728034 7 Li s 69 5.602468 5 Li s + 53 5.207626 4 H s 33 -5.135238 2 H s + 133 5.043738 7 Li py 75 -5.004433 5 Li py + 134 4.132810 7 Li pz 74 -4.010236 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.127607D-02 - MO Center= -9.8D-03, -5.2D-01, 1.7D-03, r^2= 4.0D+01 + Vector 47 Occ=0.000000D+00 E= 4.134119D-02 + MO Center= -1.4D-02, -5.2D-01, 4.4D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 15.253993 5 Li s 127 15.254304 7 Li s - 102 -13.187752 6 Li s 14 -12.544575 1 Li s - 73 11.452697 5 Li s 131 11.301150 7 Li s - 10 -5.520090 1 Li s 98 -5.481681 6 Li s - 33 -4.675352 2 H s 53 -4.643181 4 H s + 69 15.277182 5 Li s 127 15.261900 7 Li s + 102 -13.172229 6 Li s 14 -12.590792 1 Li s + 73 11.534045 5 Li s 131 11.248224 7 Li s + 10 -5.526505 1 Li s 98 -5.478339 6 Li s + 33 -4.682560 2 H s 53 -4.633950 4 H s - Vector 48 Occ=0.000000D+00 E= 4.370907D-02 - MO Center= 1.5D-02, 1.6D+00, 6.2D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 4.378401D-02 + MO Center= 1.4D-02, 1.6D+00, 6.2D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 6.437405 3 H s 150 6.073418 8 H s - 127 -4.419635 7 Li s 69 -4.292540 5 Li s - 73 4.170729 5 Li s 131 4.089883 7 Li s - 14 -3.736387 1 Li s 102 -3.707908 6 Li s - 128 -1.823642 7 Li px 72 -1.808492 5 Li pz + 43 6.425801 3 H s 150 6.063072 8 H s + 127 -4.376832 7 Li s 69 -4.247822 5 Li s + 73 4.199888 5 Li s 131 4.100694 7 Li s + 14 -3.762022 1 Li s 102 -3.728488 6 Li s + 128 -1.818121 7 Li px 72 -1.801787 5 Li pz - Vector 49 Occ=0.000000D+00 E= 5.850087D-02 - MO Center= -4.0D-03, 2.0D-02, -1.1D-02, r^2= 3.0D+01 + Vector 49 Occ=0.000000D+00 E= 5.853024D-02 + MO Center= -3.9D-03, 1.8D-02, -1.1D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.940596 1 Li s 102 -29.566113 6 Li s - 10 -26.963054 1 Li s 98 26.947285 6 Li s - 11 -4.401558 1 Li px 100 4.393508 6 Li py - 13 -4.340292 1 Li pz 99 -4.261762 6 Li px - 101 -4.184674 6 Li pz 12 -4.074393 1 Li py + 14 30.040615 1 Li s 102 -29.673766 6 Li s + 10 -26.961648 1 Li s 98 26.954111 6 Li s + 11 -4.401853 1 Li px 100 4.393241 6 Li py + 13 -4.340724 1 Li pz 99 -4.262874 6 Li px + 101 -4.185321 6 Li pz 12 -4.072238 1 Li py - Vector 50 Occ=0.000000D+00 E= 6.449161D-02 + Vector 50 Occ=0.000000D+00 E= 6.452439D-02 MO Center= 4.2D-02, -9.3D-01, -4.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -8.223702 8 H s 43 7.686854 3 H s - 98 -6.550813 6 Li s 10 5.535500 1 Li s - 102 3.264862 6 Li s 12 -1.973305 1 Li py - 16 1.967821 1 Li py 149 1.913587 8 H s - 42 -1.900443 3 H s 100 1.755804 6 Li py + 150 -8.226234 8 H s 43 7.688936 3 H s + 98 -6.544191 6 Li s 10 5.528293 1 Li s + 102 3.282403 6 Li s 12 -1.972199 1 Li py + 16 1.969902 1 Li py 149 1.914384 8 H s + 42 -1.901391 3 H s 100 1.755209 6 Li py - Vector 51 Occ=0.000000D+00 E= 6.539724D-02 + Vector 51 Occ=0.000000D+00 E= 6.542772D-02 MO Center= -3.1D-01, -1.3D+00, -2.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.735806 7 Li s 73 15.563400 5 Li s - 127 9.959966 7 Li s 69 -9.763858 5 Li s - 53 -5.114523 4 H s 33 5.077184 2 H s - 13 -3.046133 1 Li pz 11 2.921897 1 Li px - 133 2.479543 7 Li py 17 2.460460 1 Li pz + 131 -15.809197 7 Li s 73 15.612503 5 Li s + 127 9.980573 7 Li s 69 -9.757990 5 Li s + 53 -5.112377 4 H s 33 5.074979 2 H s + 13 -3.043131 1 Li pz 11 2.917216 1 Li px + 133 2.490353 7 Li py 17 2.465158 1 Li pz - Vector 52 Occ=0.000000D+00 E= 6.605615D-02 + Vector 52 Occ=0.000000D+00 E= 6.609133D-02 MO Center= 2.3D-01, -3.4D-01, 2.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -3.018559 6 Li px 105 2.975619 6 Li pz - 99 2.954242 6 Li px 101 -2.911101 6 Li pz - 73 2.721131 5 Li s 17 -2.493705 1 Li pz - 13 2.275698 1 Li pz 15 2.279130 1 Li px - 76 2.172699 5 Li pz 131 -2.178776 7 Li s + 103 -3.025121 6 Li px 105 2.983211 6 Li pz + 99 2.951909 6 Li px 101 -2.908455 6 Li pz + 73 2.708965 5 Li s 17 -2.504961 1 Li pz + 13 2.281444 1 Li pz 15 2.290446 1 Li px + 76 2.179151 5 Li pz 131 -2.161911 7 Li s - Vector 53 Occ=0.000000D+00 E= 6.793320D-02 - MO Center= 1.9D-03, -1.3D-01, -9.7D-03, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 6.797262D-02 + MO Center= 2.0D-03, -1.3D-01, -1.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.182155 1 Li s 73 -28.809832 5 Li s - 102 28.761890 6 Li s 131 -28.862711 7 Li s - 69 23.068045 5 Li s 127 23.134616 7 Li s - 10 -17.908363 1 Li s 98 -17.584096 6 Li s - 43 -9.931794 3 H s 150 -8.675915 8 H s + 14 29.262759 1 Li s 73 -28.912663 5 Li s + 102 28.863686 6 Li s 131 -28.941886 7 Li s + 69 23.070629 5 Li s 127 23.127770 7 Li s + 10 -17.920181 1 Li s 98 -17.578107 6 Li s + 43 -9.937616 3 H s 150 -8.681425 8 H s - Vector 54 Occ=0.000000D+00 E= 7.379597D-02 + Vector 54 Occ=0.000000D+00 E= 7.382026D-02 MO Center= -3.7D-02, -1.7D-01, -2.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.912472 1 Li s 102 -38.940606 6 Li s - 98 7.996790 6 Li s 10 -7.780292 1 Li s - 15 5.826348 1 Li px 103 5.774844 6 Li px - 17 5.713695 1 Li pz 105 5.736786 6 Li pz - 43 4.849485 3 H s 150 -4.759315 8 H s + 14 38.843673 1 Li s 102 -38.868990 6 Li s + 98 7.977526 6 Li s 10 -7.760306 1 Li s + 15 5.824131 1 Li px 103 5.771886 6 Li px + 17 5.710302 1 Li pz 105 5.734653 6 Li pz + 43 4.839444 3 H s 150 -4.749530 8 H s - Vector 55 Occ=0.000000D+00 E= 8.087895D-02 - MO Center= -2.6D-02, -6.2D-01, -9.2D-04, r^2= 1.6D+01 + Vector 55 Occ=0.000000D+00 E= 8.085378D-02 + MO Center= -2.5D-02, -6.3D-01, -1.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.407987 2 H s 53 9.338378 4 H s - 98 -4.290805 6 Li s 10 -4.143688 1 Li s - 43 -3.604675 3 H s 150 -3.027556 8 H s - 67 2.464750 5 Li py 125 2.433629 7 Li py - 14 -1.406292 1 Li s 99 1.313208 6 Li px + 33 9.410387 2 H s 53 9.345275 4 H s + 98 -4.271164 6 Li s 10 -4.116908 1 Li s + 43 -3.593718 3 H s 150 -3.015170 8 H s + 67 2.464047 5 Li py 125 2.434459 7 Li py + 14 -1.424420 1 Li s 99 1.312750 6 Li px - Vector 56 Occ=0.000000D+00 E= 8.301435D-02 - MO Center= 2.3D-03, -8.4D-01, -2.8D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 8.304505D-02 + MO Center= 2.2D-03, -8.4D-01, -2.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.861567 5 Li s 131 -20.929413 7 Li s - 134 3.475745 7 Li pz 74 -3.405604 5 Li px - 76 3.407159 5 Li pz 132 -3.351108 7 Li px - 9 -1.928143 1 Li pz 97 -1.936651 6 Li pz - 95 1.909527 6 Li px 7 1.889944 1 Li px + 73 20.864828 5 Li s 131 -20.914946 7 Li s + 134 3.476945 7 Li pz 74 -3.408486 5 Li px + 76 3.410253 5 Li pz 132 -3.352480 7 Li px + 9 -1.927783 1 Li pz 97 -1.936592 6 Li pz + 95 1.909157 6 Li px 7 1.889871 1 Li px - Vector 57 Occ=0.000000D+00 E= 8.849673D-02 - MO Center= 9.1D-03, 1.1D+00, 2.2D-02, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 8.852198D-02 + MO Center= 9.4D-03, 1.1D+00, 2.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.622704 7 Li s 73 12.492925 5 Li s - 127 8.959730 7 Li s 69 -8.749776 5 Li s - 53 5.811703 4 H s 33 -5.746180 2 H s - 71 3.342252 5 Li py 129 -3.349599 7 Li py - 75 -2.355585 5 Li py 133 2.360209 7 Li py + 131 -12.694832 7 Li s 73 12.585593 5 Li s + 127 8.952856 7 Li s 69 -8.746020 5 Li s + 53 5.814257 4 H s 33 -5.754191 2 H s + 71 3.339811 5 Li py 129 -3.347841 7 Li py + 75 -2.366393 5 Li py 133 2.367920 7 Li py - Vector 58 Occ=0.000000D+00 E= 1.098505D-01 - MO Center= 1.1D-03, -7.5D-01, -5.8D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.098635D-01 + MO Center= 1.1D-03, -7.5D-01, -5.3D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.148238 6 Li s 73 -9.049480 5 Li s - 131 -9.093025 7 Li s 14 8.622943 1 Li s - 33 7.733414 2 H s 53 7.747527 4 H s - 69 -7.239394 5 Li s 127 -7.230796 7 Li s - 43 5.467597 3 H s 150 5.410492 8 H s + 102 10.181769 6 Li s 73 -9.098958 5 Li s + 131 -9.121894 7 Li s 14 8.668820 1 Li s + 33 7.732861 2 H s 53 7.744406 4 H s + 69 -7.242404 5 Li s 127 -7.238024 7 Li s + 43 5.467988 3 H s 150 5.411812 8 H s - Vector 59 Occ=0.000000D+00 E= 1.192022D-01 - MO Center= 2.9D-03, -2.0D-01, 3.0D-03, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 1.192048D-01 + MO Center= 2.6D-03, -2.0D-01, 2.8D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 58.461153 1 Li s 102 -58.601716 6 Li s - 98 -14.118293 6 Li s 10 14.006550 1 Li s - 15 6.316457 1 Li px 17 6.251126 1 Li pz - 103 6.176044 6 Li px 105 6.069192 6 Li pz - 6 -4.907638 1 Li s 94 4.887947 6 Li s + 14 58.382111 1 Li s 102 -58.526864 6 Li s + 98 -14.119449 6 Li s 10 14.010304 1 Li s + 15 6.307162 1 Li px 17 6.241661 1 Li pz + 103 6.167250 6 Li px 105 6.060644 6 Li pz + 6 -4.907730 1 Li s 94 4.887464 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.397095D-01 - MO Center= 6.8D-05, 4.6D-01, 7.6D-03, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.397192D-01 + MO Center= 2.2D-05, 4.6D-01, 7.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 5.325898 7 Li s 131 -5.315602 7 Li s - 65 5.283007 5 Li s 73 -5.169579 5 Li s - 14 5.100409 1 Li s 102 5.109044 6 Li s - 126 -3.817524 7 Li pz 66 -3.726139 5 Li px - 68 3.724907 5 Li pz 124 3.696662 7 Li px + 123 5.325007 7 Li s 131 -5.310806 7 Li s + 65 5.282171 5 Li s 73 -5.168586 5 Li s + 102 5.115233 6 Li s 14 5.088156 1 Li s + 126 -3.816987 7 Li pz 66 -3.725643 5 Li px + 68 3.724543 5 Li pz 124 3.696276 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.775209D-01 + Vector 61 Occ=0.000000D+00 E= 1.775381D-01 MO Center= -1.1D-02, -7.0D-01, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.775195 6 Li s 69 -10.713569 5 Li s - 127 -10.751340 7 Li s 14 10.100447 1 Li s - 131 -10.058576 7 Li s 73 -9.986586 5 Li s - 98 6.479139 6 Li s 10 6.347931 1 Li s - 43 4.116334 3 H s 150 3.840193 8 H s + 102 10.775157 6 Li s 69 -10.715255 5 Li s + 127 -10.753350 7 Li s 14 10.111390 1 Li s + 131 -10.060373 7 Li s 73 -9.995459 5 Li s + 98 6.479782 6 Li s 10 6.348611 1 Li s + 43 4.116504 3 H s 150 3.840295 8 H s - Vector 62 Occ=0.000000D+00 E= 1.828631D-01 + Vector 62 Occ=0.000000D+00 E= 1.828652D-01 MO Center= 1.2D-02, 5.9D-01, 6.8D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.823316 5 Li dxy 145 -0.811058 7 Li dyz - 142 -0.781985 7 Li dxy 87 0.766143 5 Li dyz - 88 0.542384 5 Li dzz 141 -0.537465 7 Li dxx - 83 -0.504635 5 Li dxx 146 0.501251 7 Li dzz - 9 0.301841 1 Li pz 97 -0.298804 6 Li pz + 84 0.823316 5 Li dxy 145 -0.811052 7 Li dyz + 142 -0.781992 7 Li dxy 87 0.766148 5 Li dyz + 88 0.542378 5 Li dzz 141 -0.537460 7 Li dxx + 83 -0.504655 5 Li dxx 146 0.501259 7 Li dzz + 9 0.301846 1 Li pz 97 -0.298852 6 Li pz - Vector 63 Occ=0.000000D+00 E= 2.039533D-01 + Vector 63 Occ=0.000000D+00 E= 2.039628D-01 MO Center= -8.0D-03, -3.2D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.884505 6 Li pz 7 0.861086 1 Li px - 95 -0.808770 6 Li px 9 -0.794124 1 Li pz - 28 0.610991 1 Li dyz 25 -0.592880 1 Li dxy - 116 -0.576953 6 Li dyz 113 0.569409 6 Li dxy - 87 -0.516873 5 Li dyz 142 0.506556 7 Li dxy + 97 0.884701 6 Li pz 7 0.861127 1 Li px + 95 -0.808862 6 Li px 9 -0.794098 1 Li pz + 28 0.611007 1 Li dyz 25 -0.592896 1 Li dxy + 116 -0.576966 6 Li dyz 113 0.569424 6 Li dxy + 87 -0.516952 5 Li dyz 142 0.506613 7 Li dxy - Vector 64 Occ=0.000000D+00 E= 2.062479D-01 - MO Center= 1.6D-02, 3.8D-01, -1.7D-04, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 2.062588D-01 + MO Center= 1.6D-02, 3.7D-01, -2.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.712992 5 Li s 131 -6.692810 7 Li s - 53 4.550349 4 H s 33 -4.489073 2 H s - 14 -2.627850 1 Li s 102 2.611843 6 Li s - 52 2.178519 4 H s 32 -2.116815 2 H s - 65 -1.626771 5 Li s 123 1.575270 7 Li s + 73 6.718068 5 Li s 131 -6.693018 7 Li s + 53 4.548208 4 H s 33 -4.487112 2 H s + 14 -2.650989 1 Li s 102 2.630057 6 Li s + 52 2.176880 4 H s 32 -2.114457 2 H s + 65 -1.624949 5 Li s 123 1.573496 7 Li s - Vector 65 Occ=0.000000D+00 E= 2.071648D-01 + Vector 65 Occ=0.000000D+00 E= 2.071685D-01 MO Center= -3.5D-02, -5.6D-01, -2.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.401049 1 Li s 102 -12.328836 6 Li s - 149 -2.899247 8 H s 42 2.856517 3 H s - 43 2.698427 3 H s 94 2.655932 6 Li s - 150 -2.594413 8 H s 6 -2.581219 1 Li s - 98 2.209553 6 Li s 95 -2.143257 6 Li px + 14 12.392509 1 Li s 102 -12.323062 6 Li s + 149 -2.898316 8 H s 42 2.855927 3 H s + 43 2.697423 3 H s 94 2.655490 6 Li s + 6 -2.580311 1 Li s 150 -2.592815 8 H s + 98 2.208295 6 Li s 95 -2.144083 6 Li px - Vector 66 Occ=0.000000D+00 E= 2.335689D-01 - MO Center= 8.2D-03, 3.7D-01, 4.8D-03, r^2= 1.7D+01 + Vector 66 Occ=0.000000D+00 E= 2.335879D-01 + MO Center= 8.3D-03, 3.7D-01, 4.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -12.492327 5 Li s 14 12.376692 1 Li s - 131 -12.394792 7 Li s 102 12.092780 6 Li s - 65 6.928748 5 Li s 123 6.925572 7 Li s - 69 6.750169 5 Li s 127 6.752564 7 Li s - 43 -5.330310 3 H s 150 -4.994667 8 H s + 73 -12.498287 5 Li s 14 12.369536 1 Li s + 131 -12.395346 7 Li s 102 12.106137 6 Li s + 65 6.929183 5 Li s 123 6.925848 7 Li s + 69 6.750779 5 Li s 127 6.752828 7 Li s + 43 -5.330708 3 H s 150 -4.995291 8 H s - Vector 67 Occ=0.000000D+00 E= 2.369015D-01 + Vector 67 Occ=0.000000D+00 E= 2.369191D-01 MO Center= -1.6D-02, -3.1D-01, -2.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.979170 7 Li s 73 10.480119 5 Li s - 53 5.273611 4 H s 33 -5.243768 2 H s - 52 2.962287 4 H s 32 -2.900107 2 H s - 123 2.572362 7 Li s 65 -2.353958 5 Li s - 125 -2.218506 7 Li py 67 2.158321 5 Li py + 131 -10.981770 7 Li s 73 10.486425 5 Li s + 53 5.275832 4 H s 33 -5.246392 2 H s + 52 2.963208 4 H s 32 -2.901083 2 H s + 123 2.571858 7 Li s 65 -2.352724 5 Li s + 125 -2.218104 7 Li py 67 2.157431 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.471384D-01 - MO Center= -1.2D-02, -4.0D-01, -8.3D-03, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.471364D-01 + MO Center= -1.2D-02, -4.0D-01, -8.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -8.347504 1 Li s 98 7.729950 6 Li s - 10 7.626997 1 Li s 131 7.076819 7 Li s - 32 -6.966186 2 H s 52 -6.895230 4 H s - 73 6.893236 5 Li s 69 -6.746643 5 Li s - 127 -6.693966 7 Li s 102 -5.876384 6 Li s + 14 -8.349496 1 Li s 98 7.731410 6 Li s + 10 7.629045 1 Li s 131 7.086206 7 Li s + 32 -6.966403 2 H s 52 -6.895352 4 H s + 73 6.905191 5 Li s 69 -6.754056 5 Li s + 127 -6.700986 7 Li s 102 -5.895273 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.553835D-01 - MO Center= 7.5D-03, -1.0D+00, 3.0D-03, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.553920D-01 + MO Center= 7.4D-03, -1.0D+00, 2.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -40.856982 6 Li s 14 40.418357 1 Li s - 94 10.116238 6 Li s 6 -9.916593 1 Li s - 95 -6.693253 6 Li px 7 -6.635716 1 Li px - 9 -6.543776 1 Li pz 97 -6.557345 6 Li pz - 15 4.267209 1 Li px 17 4.212081 1 Li pz + 102 -40.841793 6 Li s 14 40.403051 1 Li s + 94 10.117207 6 Li s 6 -9.917964 1 Li s + 95 -6.693829 6 Li px 7 -6.636470 1 Li px + 9 -6.544539 1 Li pz 97 -6.558028 6 Li pz + 15 4.265141 1 Li px 17 4.210017 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.646796D-01 - MO Center= 1.7D-02, 6.8D-01, 9.6D-04, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.646736D-01 + MO Center= 1.7D-02, 6.8D-01, 9.1D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.270624 5 Li s 131 -15.264374 7 Li s - 69 4.774031 5 Li s 127 -4.759738 7 Li s - 72 2.027954 5 Li pz 130 2.021850 7 Li pz - 70 -1.984956 5 Li px 128 -1.989886 7 Li px - 97 -1.855491 6 Li pz 95 1.835390 6 Li px + 73 15.278170 5 Li s 131 -15.270688 7 Li s + 69 4.774465 5 Li s 127 -4.761422 7 Li s + 72 2.028593 5 Li pz 130 2.022622 7 Li pz + 70 -1.985497 5 Li px 128 -1.990736 7 Li px + 97 -1.853975 6 Li pz 95 1.834413 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.698239D-01 - MO Center= -2.2D-03, -9.4D-02, 9.7D-04, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.698374D-01 + MO Center= -2.2D-03, -9.3D-02, 1.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.287812 7 Li s 69 11.214492 5 Li s - 10 -5.399748 1 Li s 98 -5.278139 6 Li s - 43 -5.032809 3 H s 150 -4.630700 8 H s - 53 -3.242661 4 H s 33 -3.222896 2 H s - 65 2.945725 5 Li s 123 2.938236 7 Li s + 127 11.284057 7 Li s 69 11.211227 5 Li s + 10 -5.396600 1 Li s 98 -5.273853 6 Li s + 43 -5.029971 3 H s 150 -4.628956 8 H s + 53 -3.244038 4 H s 33 -3.225082 2 H s + 65 2.944413 5 Li s 123 2.936956 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.725538D-01 - MO Center= 3.5D-03, -5.0D-01, -8.7D-04, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.725573D-01 + MO Center= 3.6D-03, -5.0D-01, -8.3D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.142594 1 Li dxx 29 -1.124209 1 Li dzz - 112 1.125034 6 Li dxx 117 -1.107852 6 Li dzz - 9 -0.585521 1 Li pz 130 0.583655 7 Li pz - 7 0.565479 1 Li px 127 -0.528599 7 Li s - 131 -0.500747 7 Li s 72 -0.472097 5 Li pz + 24 1.142562 1 Li dxx 29 -1.124125 1 Li dzz + 112 1.125000 6 Li dxx 117 -1.107760 6 Li dzz + 9 -0.585458 1 Li pz 130 0.584268 7 Li pz + 7 0.565320 1 Li px 127 -0.530899 7 Li s + 131 -0.502475 7 Li s 72 -0.472301 5 Li pz - Vector 73 Occ=0.000000D+00 E= 2.954750D-01 - MO Center= 4.2D-03, 3.3D-01, 2.8D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.954833D-01 + MO Center= 4.1D-03, 3.3D-01, 2.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.710540 7 Li s 73 13.592128 5 Li s - 65 -4.070631 5 Li s 123 4.063205 7 Li s - 125 -3.965059 7 Li py 67 3.929007 5 Li py - 126 -3.515439 7 Li pz 66 3.466707 5 Li px - 68 -3.434247 5 Li pz 97 -3.418637 6 Li pz + 131 -13.716757 7 Li s 73 13.598969 5 Li s + 65 -4.070634 5 Li s 123 4.064564 7 Li s + 125 -3.966215 7 Li py 67 3.929218 5 Li py + 126 -3.516505 7 Li pz 66 3.466739 5 Li px + 68 -3.434338 5 Li pz 97 -3.418952 6 Li pz - Vector 74 Occ=0.000000D+00 E= 3.000339D-01 - MO Center= -1.5D-01, 1.5D-01, -1.5D-01, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.000394D-01 + MO Center= -1.4D-01, 1.5D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.681949 1 Li s 102 -15.139447 6 Li s - 6 -5.275271 1 Li s 10 -5.018966 1 Li s - 150 4.232856 8 H s 7 -3.687608 1 Li px - 98 3.693633 6 Li s 9 -3.565005 1 Li pz - 43 -3.510345 3 H s 94 3.285094 6 Li s + 14 18.667345 1 Li s 102 -15.139794 6 Li s + 6 -5.271747 1 Li s 10 -5.013754 1 Li s + 150 4.233689 8 H s 7 -3.686291 1 Li px + 98 3.690911 6 Li s 9 -3.562894 1 Li pz + 43 -3.515325 3 H s 94 3.289302 6 Li s - Vector 75 Occ=0.000000D+00 E= 3.012753D-01 + Vector 75 Occ=0.000000D+00 E= 3.012804D-01 MO Center= 1.5D-01, 1.8D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.387838 6 Li s 73 -5.057837 5 Li s - 131 -5.067276 7 Li s 94 -4.386600 6 Li s - 123 3.950024 7 Li s 65 3.902067 5 Li s - 98 -3.608168 6 Li s 96 -3.554172 6 Li py - 127 3.052257 7 Li s 68 2.995597 5 Li pz + 102 11.362915 6 Li s 73 -5.064524 5 Li s + 131 -5.068180 7 Li s 94 -4.380692 6 Li s + 123 3.952241 7 Li s 65 3.905634 5 Li s + 98 -3.602231 6 Li s 96 -3.554046 6 Li py + 127 3.056506 7 Li s 68 2.996840 5 Li pz - Vector 76 Occ=0.000000D+00 E= 3.198864D-01 - MO Center= -1.5D-02, -1.6D-02, -1.2D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.198966D-01 + MO Center= -1.5D-02, -1.7D-02, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -11.043726 6 Li s 10 10.793301 1 Li s - 102 5.331251 6 Li s 14 -4.586584 1 Li s - 149 4.561077 8 H s 42 -3.783538 3 H s - 11 2.218168 1 Li px 13 2.189821 1 Li pz - 99 2.150642 6 Li px 101 2.115527 6 Li pz + 98 -11.044237 6 Li s 10 10.796058 1 Li s + 102 5.351445 6 Li s 14 -4.606624 1 Li s + 149 4.560775 8 H s 42 -3.783473 3 H s + 11 2.218602 1 Li px 13 2.190252 1 Li pz + 99 2.151027 6 Li px 101 2.115900 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.315378D-01 + Vector 77 Occ=0.000000D+00 E= 3.315571D-01 MO Center= 3.0D-02, 8.6D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.661782 7 Li s 69 7.566456 5 Li s - 14 6.648278 1 Li s 43 -6.506457 3 H s - 150 -6.385643 8 H s 131 -6.186913 7 Li s - 73 -6.152824 5 Li s 102 5.818780 6 Li s - 10 -4.753867 1 Li s 98 -2.823032 6 Li s + 127 7.664778 7 Li s 69 7.569525 5 Li s + 14 6.649613 1 Li s 43 -6.509697 3 H s + 150 -6.388278 8 H s 131 -6.188150 7 Li s + 73 -6.154913 5 Li s 102 5.820479 6 Li s + 10 -4.753734 1 Li s 98 -2.824370 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.441532D-01 - MO Center= -7.4D-02, 7.6D-01, -9.5D-02, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.441630D-01 + MO Center= -7.4D-02, 7.6D-01, -9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.175497 2 H s 52 -7.144756 4 H s - 67 -3.716242 5 Li py 125 3.627690 7 Li py - 73 -3.388625 5 Li s 131 3.175561 7 Li s - 123 -3.011944 7 Li s 65 2.961250 5 Li s - 9 -1.586275 1 Li pz 7 1.515467 1 Li px + 32 7.176130 2 H s 52 -7.145374 4 H s + 67 -3.715826 5 Li py 125 3.629147 7 Li py + 73 -3.391580 5 Li s 131 3.179994 7 Li s + 123 -3.011491 7 Li s 65 2.962019 5 Li s + 9 -1.585746 1 Li pz 7 1.515090 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.458308D-01 - MO Center= 2.8D-03, -1.8D-01, 1.5D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.458402D-01 + MO Center= 3.1D-03, -1.8D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.205674 6 Li pz 7 3.006306 1 Li px - 95 -2.957984 6 Li px 9 -2.781284 1 Li pz - 126 -2.433202 7 Li pz 124 -2.358464 7 Li px - 68 2.018636 5 Li pz 66 1.882015 5 Li px - 101 -1.873830 6 Li pz 11 -1.823226 1 Li px + 97 3.205155 6 Li pz 7 3.006094 1 Li px + 95 -2.958698 6 Li px 9 -2.782255 1 Li pz + 126 -2.431854 7 Li pz 124 -2.357160 7 Li px + 68 2.020086 5 Li pz 66 1.883455 5 Li px + 101 -1.873506 6 Li pz 11 -1.823081 1 Li px - Vector 80 Occ=0.000000D+00 E= 3.485275D-01 - MO Center= 9.0D-02, -3.0D-01, -7.0D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.485500D-01 + MO Center= 8.9D-02, -3.0D-01, -6.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.833489 6 Li s 14 11.898961 1 Li s - 96 4.429166 6 Li py 8 -4.338955 1 Li py - 66 -2.655706 5 Li px 12 2.494229 1 Li py - 100 -2.481309 6 Li py 68 -2.467399 5 Li pz - 103 2.347272 6 Li px 43 -2.317897 3 H s + 102 -12.826376 6 Li s 14 11.893998 1 Li s + 96 4.428879 6 Li py 8 -4.339237 1 Li py + 66 -2.654646 5 Li px 12 2.495003 1 Li py + 100 -2.482262 6 Li py 68 -2.466524 5 Li pz + 103 2.346482 6 Li px 43 -2.318515 3 H s - Vector 81 Occ=0.000000D+00 E= 3.515331D-01 - MO Center= -4.3D-02, 2.6D-01, 2.2D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.515352D-01 + MO Center= -4.3D-02, 2.6D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.625768 1 Li s 73 -7.719353 5 Li s - 131 -7.549128 7 Li s 102 7.419829 6 Li s - 43 5.993213 3 H s 127 -5.720938 7 Li s - 42 5.684312 3 H s 69 -5.584575 5 Li s - 150 5.537839 8 H s 149 5.443093 8 H s + 14 8.629608 1 Li s 73 -7.727681 5 Li s + 131 -7.552670 7 Li s 102 7.428116 6 Li s + 43 5.991277 3 H s 127 -5.719359 7 Li s + 42 5.685517 3 H s 69 -5.583153 5 Li s + 150 5.535317 8 H s 149 5.444094 8 H s - Vector 82 Occ=0.000000D+00 E= 3.735514D-01 + Vector 82 Occ=0.000000D+00 E= 3.735582D-01 MO Center= 1.1D-02, -4.0D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.819773 7 Li s 73 7.686578 5 Li s - 69 -4.895968 5 Li s 127 4.855871 7 Li s - 65 -2.957906 5 Li s 123 2.913494 7 Li s - 68 -1.823815 5 Li pz 126 -1.821610 7 Li pz - 66 1.810670 5 Li px 124 1.744298 7 Li px + 131 -7.825038 7 Li s 73 7.693909 5 Li s + 69 -4.896005 5 Li s 127 4.857222 7 Li s + 65 -2.958081 5 Li s 123 2.914157 7 Li s + 68 -1.823605 5 Li pz 126 -1.821884 7 Li pz + 66 1.810503 5 Li px 124 1.744534 7 Li px - Vector 83 Occ=0.000000D+00 E= 3.944047D-01 + Vector 83 Occ=0.000000D+00 E= 3.944162D-01 MO Center= -1.6D-02, -2.2D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.299673 6 Li s 73 -5.025547 5 Li s - 131 -4.909897 7 Li s 69 4.390947 5 Li s - 127 4.344230 7 Li s 14 4.250338 1 Li s - 10 -3.793696 1 Li s 98 -3.621596 6 Li s - 94 -2.728265 6 Li s 6 -2.690196 1 Li s + 102 6.301119 6 Li s 73 -5.027279 5 Li s + 131 -4.910683 7 Li s 69 4.389000 5 Li s + 127 4.341900 7 Li s 14 4.251639 1 Li s + 10 -3.793636 1 Li s 98 -3.621467 6 Li s + 94 -2.729210 6 Li s 6 -2.691019 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.987656D-01 + Vector 84 Occ=0.000000D+00 E= 3.987671D-01 MO Center= 4.3D-02, 2.7D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.723393 1 Li s 102 -14.707985 6 Li s - 98 -6.712767 6 Li s 10 6.016130 1 Li s - 42 -4.190315 3 H s 149 4.076191 8 H s - 150 -3.438676 8 H s 43 3.090992 3 H s - 15 1.875477 1 Li px 17 1.848795 1 Li pz + 14 15.719128 1 Li s 102 -14.702298 6 Li s + 98 -6.716844 6 Li s 10 6.020700 1 Li s + 42 -4.188312 3 H s 149 4.074457 8 H s + 150 -3.438583 8 H s 43 3.091102 3 H s + 15 1.875110 1 Li px 17 1.848407 1 Li pz - Vector 85 Occ=0.000000D+00 E= 4.038965D-01 + Vector 85 Occ=0.000000D+00 E= 4.039012D-01 MO Center= -3.7D-02, -8.7D-01, -2.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.270953 1 Li s 73 -5.124684 5 Li s - 102 4.907306 6 Li s 131 -4.918097 7 Li s - 33 4.317435 2 H s 53 4.210272 4 H s - 32 -3.796561 2 H s 52 -3.406549 4 H s - 98 -2.895683 6 Li s 10 -2.181911 1 Li s + 14 5.270956 1 Li s 73 -5.129995 5 Li s + 102 4.916295 6 Li s 131 -4.921900 7 Li s + 33 4.317060 2 H s 53 4.210324 4 H s + 32 -3.795729 2 H s 52 -3.407270 4 H s + 98 -2.894097 6 Li s 10 -2.181135 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.079358D-01 + Vector 86 Occ=0.000000D+00 E= 4.079477D-01 MO Center= 3.6D-02, 4.5D-02, -1.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.591005 5 Li px 68 1.572719 5 Li pz - 124 -1.531127 7 Li px 126 -1.494261 7 Li pz - 25 1.092551 1 Li dxy 84 -1.091850 5 Li dxy - 142 1.091261 7 Li dxy 28 -1.084856 1 Li dyz - 87 -1.077496 5 Li dyz 116 1.027785 6 Li dyz + 66 1.591231 5 Li px 68 1.572867 5 Li pz + 124 -1.531537 7 Li px 126 -1.494736 7 Li pz + 25 1.092699 1 Li dxy 84 -1.091907 5 Li dxy + 142 1.091494 7 Li dxy 28 -1.085014 1 Li dyz + 87 -1.077757 5 Li dyz 116 1.028110 6 Li dyz - Vector 87 Occ=0.000000D+00 E= 4.119963D-01 + Vector 87 Occ=0.000000D+00 E= 4.119854D-01 MO Center= -8.3D-03, -1.6D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.514337 7 Li s 52 -6.340384 4 H s - 73 6.194785 5 Li s 32 6.143263 2 H s - 53 2.792900 4 H s 127 2.622418 7 Li s - 33 -2.592371 2 H s 69 -2.562927 5 Li s - 97 -2.303029 6 Li pz 9 -2.240137 1 Li pz + 131 -6.517201 7 Li s 52 -6.342593 4 H s + 73 6.200497 5 Li s 32 6.145947 2 H s + 53 2.792129 4 H s 127 2.622253 7 Li s + 33 -2.592933 2 H s 69 -2.561105 5 Li s + 97 -2.304063 6 Li pz 9 -2.241170 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.159455D-01 - MO Center= -2.0D-02, 4.1D-01, 3.1D-02, r^2= 8.7D+00 + Vector 88 Occ=0.000000D+00 E= 4.159467D-01 + MO Center= -1.9D-02, 4.1D-01, 3.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.367479 1 Li s 98 -7.826747 6 Li s - 149 -6.386235 8 H s 42 6.284992 3 H s - 102 -5.444898 6 Li s 14 4.707434 1 Li s - 11 2.160195 1 Li px 13 2.129550 1 Li pz - 99 2.039875 6 Li px 101 1.987543 6 Li pz + 10 8.367041 1 Li s 98 -7.826842 6 Li s + 149 -6.387033 8 H s 42 6.286016 3 H s + 102 -5.430905 6 Li s 14 4.692496 1 Li s + 11 2.159911 1 Li px 13 2.129179 1 Li pz + 99 2.039508 6 Li px 101 1.987175 6 Li pz - Vector 89 Occ=0.000000D+00 E= 4.383734D-01 - MO Center= -4.0D-02, 3.8D-01, -3.4D-02, r^2= 9.9D+00 + Vector 89 Occ=0.000000D+00 E= 4.383764D-01 + MO Center= -4.0D-02, 3.9D-01, -3.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.897808 7 Li s 69 6.815892 5 Li s - 10 -5.675714 1 Li s 14 4.215426 1 Li s - 98 -4.098967 6 Li s 150 -3.841738 8 H s - 131 -3.282777 7 Li s 73 -3.220288 5 Li s - 43 -2.325552 3 H s 102 2.120108 6 Li s + 127 6.900858 7 Li s 69 6.819095 5 Li s + 10 -5.677833 1 Li s 14 4.216387 1 Li s + 98 -4.096231 6 Li s 150 -3.845466 8 H s + 131 -3.283975 7 Li s 73 -3.220903 5 Li s + 43 -2.325972 3 H s 102 2.120764 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.408873D-01 + Vector 90 Occ=0.000000D+00 E= 4.408902D-01 MO Center= 3.9D-02, 5.9D-02, 3.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -5.134301 6 Li s 43 5.012586 3 H s - 98 4.781104 6 Li s 14 3.963052 1 Li s - 150 -3.561245 8 H s 42 -2.525311 3 H s - 10 -2.482134 1 Li s 149 1.683506 8 H s - 69 -1.672799 5 Li s 127 -1.624204 7 Li s + 102 -5.129815 6 Li s 43 5.013050 3 H s + 98 4.783189 6 Li s 14 3.955871 1 Li s + 150 -3.558380 8 H s 42 -2.524271 3 H s + 10 -2.480194 1 Li s 69 -1.676275 5 Li s + 149 1.681400 8 H s 127 -1.627740 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.518094D-01 + Vector 91 Occ=0.000000D+00 E= 4.518134D-01 MO Center= -1.0D-02, -2.4D-01, -1.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -6.996865 4 H s 32 6.843635 2 H s - 73 -4.035644 5 Li s 131 3.883213 7 Li s - 33 3.302708 2 H s 53 -3.173467 4 H s - 67 -2.649640 5 Li py 125 2.611267 7 Li py - 86 2.017102 5 Li dyy 144 -2.015433 7 Li dyy + 52 -6.994969 4 H s 32 6.841443 2 H s + 73 -4.040493 5 Li s 131 3.884928 7 Li s + 33 3.303882 2 H s 53 -3.174189 4 H s + 67 -2.650649 5 Li py 125 2.612163 7 Li py + 86 2.017470 5 Li dyy 144 -2.015908 7 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.577221D-01 + Vector 92 Occ=0.000000D+00 E= 4.577127D-01 MO Center= -8.3D-03, -4.3D-01, 3.2D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.038867 5 Li s 127 5.061509 7 Li s - 53 -4.676772 4 H s 32 4.644516 2 H s - 33 -4.641310 2 H s 52 4.497623 4 H s - 102 -4.224967 6 Li s 14 -4.045809 1 Li s - 131 3.983561 7 Li s 73 3.947662 5 Li s + 69 5.037766 5 Li s 127 5.060446 7 Li s + 53 -4.677344 4 H s 32 4.646100 2 H s + 33 -4.641935 2 H s 52 4.498998 4 H s + 102 -4.231163 6 Li s 14 -4.052818 1 Li s + 131 3.988971 7 Li s 73 3.955369 5 Li s - Vector 93 Occ=0.000000D+00 E= 4.654339D-01 + Vector 93 Occ=0.000000D+00 E= 4.654331D-01 MO Center= -6.1D-02, -4.4D-01, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.960738 1 Li pz 7 3.901307 1 Li px - 97 3.762766 6 Li pz 95 -3.711248 6 Li px - 28 -2.467074 1 Li dyz 25 2.444887 1 Li dxy - 116 2.389502 6 Li dyz 113 -2.347846 6 Li dxy - 66 2.049490 5 Li px 126 -1.997952 7 Li pz + 9 -3.960342 1 Li pz 7 3.900848 1 Li px + 97 3.763305 6 Li pz 95 -3.711855 6 Li px + 28 -2.466543 1 Li dyz 25 2.444439 1 Li dxy + 116 2.390080 6 Li dyz 113 -2.348345 6 Li dxy + 66 2.049093 5 Li px 126 -1.997459 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.720692D-01 - MO Center= 5.1D-02, -2.3D-01, 3.8D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.720796D-01 + MO Center= 5.0D-02, -2.3D-01, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.621749 7 Li s 73 4.579833 5 Li s - 69 -3.519613 5 Li s 127 3.439205 7 Li s - 67 -3.349829 5 Li py 125 3.307646 7 Li py - 123 -2.558164 7 Li s 65 2.526083 5 Li s - 97 2.309510 6 Li pz 95 -2.277627 6 Li px + 131 -4.629864 7 Li s 73 4.589132 5 Li s + 69 -3.519438 5 Li s 127 3.440064 7 Li s + 67 -3.348585 5 Li py 125 3.306623 7 Li py + 123 -2.557269 7 Li s 65 2.525660 5 Li s + 97 2.308675 6 Li pz 95 -2.276751 6 Li px - Vector 95 Occ=0.000000D+00 E= 4.924064D-01 + Vector 95 Occ=0.000000D+00 E= 4.923968D-01 MO Center= -2.3D-02, -6.2D-01, -2.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.243126 6 Li s 14 11.027002 1 Li s - 8 -4.652607 1 Li py 96 4.548332 6 Li py - 10 3.930307 1 Li s 98 -3.875641 6 Li s - 114 -2.570245 6 Li dxz 115 2.492609 6 Li dyy - 26 2.446110 1 Li dxz 27 -2.392164 1 Li dyy + 102 -11.237334 6 Li s 14 11.019305 1 Li s + 8 -4.652449 1 Li py 96 4.548541 6 Li py + 10 3.926963 1 Li s 98 -3.872978 6 Li s + 114 -2.570612 6 Li dxz 115 2.492229 6 Li dyy + 26 2.446372 1 Li dxz 27 -2.391527 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.038601D-01 + Vector 96 Occ=0.000000D+00 E= 5.038588D-01 MO Center= 9.2D-03, 2.2D-01, 1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.934093 3 H s 149 6.534419 8 H s - 125 -2.837258 7 Li py 67 -2.805972 5 Li py - 32 2.686282 2 H s 52 2.648478 4 H s - 68 -2.424659 5 Li pz 126 2.400363 7 Li pz - 124 -2.384820 7 Li px 66 2.334902 5 Li px + 42 6.934461 3 H s 149 6.535005 8 H s + 125 -2.836883 7 Li py 67 -2.805781 5 Li py + 32 2.685725 2 H s 52 2.647816 4 H s + 68 -2.425406 5 Li pz 126 2.400870 7 Li pz + 124 -2.385579 7 Li px 66 2.335389 5 Li px + + Vector 97 Occ=0.000000D+00 E= 5.549469D-01 + MO Center= 1.5D-02, 1.6D-01, 1.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.593374 6 Li s 73 7.038934 5 Li s + 131 7.040984 7 Li s 14 -6.337295 1 Li s + 123 -5.571468 7 Li s 65 -5.507127 5 Li s + 126 5.028640 7 Li pz 66 4.929695 5 Li px + 68 -4.954053 5 Li pz 124 -4.890589 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.899669D-01 + MO Center= -5.2D-02, -9.9D-01, -5.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.235371 1 Li s 102 -28.613247 6 Li s + 6 -9.199364 1 Li s 94 8.958221 6 Li s + 7 -7.814186 1 Li px 9 -7.700302 1 Li pz + 95 -7.493142 6 Li px 97 -7.352622 6 Li pz + 26 -4.198265 1 Li dxz 114 4.031421 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.012695D-01 + MO Center= 7.5D-03, 5.9D-01, 1.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.484298 7 Li s 73 15.349888 5 Li s + 126 -5.153915 7 Li pz 66 5.039499 5 Li px + 68 -4.956467 5 Li pz 124 4.894632 7 Li px + 67 4.555259 5 Li py 125 -4.548136 7 Li py + 85 3.328173 5 Li dxz 143 -3.341604 7 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.501332D-01 + MO Center= 2.2D-02, 3.9D-01, 2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.049414 6 Li s 73 -6.289506 5 Li s + 131 -6.283822 7 Li s 14 5.873224 1 Li s + 123 4.521536 7 Li s 65 4.488052 5 Li s + 32 3.869717 2 H s 52 3.840217 4 H s + 42 -3.129315 3 H s 149 -2.873401 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.430729D-01 + MO Center= 8.4D-02, 8.2D-01, 2.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.702405 8 H pz 9 0.679370 1 Li pz + 95 0.657269 6 Li px 154 0.659820 8 H px + 7 -0.583051 1 Li px 49 0.579345 3 H pz + 83 0.574044 5 Li dxx 97 -0.564927 6 Li pz + 47 -0.548027 3 H px 146 -0.538633 7 Li dzz + + Vector 102 Occ=0.000000D+00 E= 8.460243D-01 + MO Center= -9.5D-03, -1.0D-01, 4.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.939672 6 Li s 14 7.618359 1 Li s + 149 -2.478166 8 H s 10 -2.310690 1 Li s + 42 2.315068 3 H s 96 2.130119 6 Li py + 98 2.124093 6 Li s 8 -2.006045 1 Li py + 115 1.548294 6 Li dyy 27 -1.325090 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.544297D-01 + MO Center= -3.6D-02, 6.0D-01, -7.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.745474 2 H s 52 -3.589763 4 H s + 67 -2.017463 5 Li py 125 2.014654 7 Li py + 33 -1.625333 2 H s 53 1.564977 4 H s + 86 1.426622 5 Li dyy 144 -1.361798 7 Li dyy + 145 -1.209400 7 Li dyz 84 1.185452 5 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.570003D-01 + MO Center= 3.1D-02, 6.0D-01, 2.4D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.309211 5 Li s 127 5.237649 7 Li s + 43 -3.080038 3 H s 98 -2.975478 6 Li s + 150 -2.792280 8 H s 10 -2.693667 1 Li s + 6 -2.331586 1 Li s 94 -2.326704 6 Li s + 52 1.811318 4 H s 65 -1.476200 5 Li s + + Vector 105 Occ=0.000000D+00 E= 8.951306D-01 + MO Center= 1.7D-02, -5.7D-01, 9.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.549604 2 H s 52 -4.552461 4 H s + 97 -1.020659 6 Li pz 95 1.006265 6 Li px + 9 -0.922656 1 Li pz 112 -0.905031 6 Li dxx + 7 0.898678 1 Li px 127 -0.903010 7 Li s + 69 0.893870 5 Li s 117 0.894116 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 9.076875D-01 + MO Center= -2.6D-02, -4.1D-01, -3.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.107162 1 Li px 9 -1.093643 1 Li pz + 24 1.023540 1 Li dxx 97 1.027888 6 Li pz + 29 -1.018781 1 Li dzz 95 -0.987323 6 Li px + 117 -0.946098 6 Li dzz 112 0.931958 6 Li dxx + 57 0.543658 4 H px 116 0.540779 6 Li dyz + + Vector 107 Occ=0.000000D+00 E= 9.432469D-01 + MO Center= -1.2D-02, 2.3D-01, 1.5D-04, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.382610 1 Li s 102 4.379997 6 Li s + 149 4.326627 8 H s 42 4.234667 3 H s + 94 4.100781 6 Li s 73 -3.823779 5 Li s + 131 -3.778919 7 Li s 14 3.661918 1 Li s + 69 -2.080675 5 Li s 127 -2.056890 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.694902D-01 + MO Center= 3.1D-03, 2.4D-01, 1.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.896499 1 Li s 102 -10.603585 6 Li s + 42 2.852283 3 H s 149 -2.301583 8 H s + 98 -1.995354 6 Li s 10 1.942066 1 Li s + 94 1.939955 6 Li s 6 -1.650035 1 Li s + 7 -1.491568 1 Li px 43 -1.495108 3 H s + + Vector 109 Occ=0.000000D+00 E= 9.984553D-01 + MO Center= -8.9D-03, 1.3D-01, 7.4D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.658639 4 H s 32 3.588130 2 H s + 65 3.137379 5 Li s 123 -3.095743 7 Li s + 53 1.829471 4 H s 33 -1.642408 2 H s + 143 1.367068 7 Li dxz 85 -1.344163 5 Li dxz + 127 -1.166226 7 Li s 131 -1.019555 7 Li s + + Vector 110 Occ=0.000000D+00 E= 1.002728D+00 + MO Center= 2.8D-03, -6.0D-01, -1.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.599975 5 Li s 127 2.510627 7 Li s + 33 -2.053472 2 H s 53 -1.904234 4 H s + 94 -1.852897 6 Li s 6 -1.729259 1 Li s + 149 1.416161 8 H s 123 -1.233006 7 Li s + 42 1.143403 3 H s 27 1.087819 1 Li dyy + + Vector 111 Occ=0.000000D+00 E= 1.084572D+00 + MO Center= -6.4D-03, -2.3D-01, -8.4D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.446293 5 Li s 123 2.415130 7 Li s + 69 1.287341 5 Li s 127 1.274594 7 Li s + 108 -0.912717 6 Li dxz 20 -0.897710 1 Li dxz + 43 -0.874634 3 H s 150 -0.830435 8 H s + 83 -0.826291 5 Li dxx 88 -0.816831 5 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.114959D+00 + MO Center= -1.4D-02, -4.3D-01, -3.5D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.766093 1 Li dyz 110 0.748600 6 Li dyz + 19 0.743319 1 Li dxy 107 -0.741839 6 Li dxy + 28 0.586811 1 Li dyz 116 -0.588545 6 Li dyz + 25 -0.563073 1 Li dxy 113 0.563728 6 Li dxy + 136 -0.547401 7 Li dxy 81 0.534572 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.126664D+00 + MO Center= -4.7D-02, -1.2D-01, -4.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.129738 2 H s 52 5.109898 4 H s + 65 -3.678956 5 Li s 123 -3.668730 7 Li s + 127 3.128989 7 Li s 69 3.110459 5 Li s + 149 2.935924 8 H s 42 2.904466 3 H s + 10 -2.666450 1 Li s 102 2.624355 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.151948D+00 + MO Center= 5.9D-02, 3.9D-01, 4.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.641812 1 Li s 94 -2.469059 6 Li s + 41 1.679798 3 H s 148 -1.656380 8 H s + 43 -1.308378 3 H s 98 -1.294355 6 Li s + 150 0.999970 8 H s 10 0.988292 1 Li s + 47 0.883554 3 H px 154 0.886060 8 H px + + Vector 115 Occ=0.000000D+00 E= 1.171730D+00 + MO Center= 3.2D-02, 7.1D-01, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.244208 1 Li s 98 -2.214431 6 Li s + 102 -2.166704 6 Li s 149 2.092797 8 H s + 10 2.080052 1 Li s 42 -2.050954 3 H s + 41 -1.682256 3 H s 148 1.649644 8 H s + 150 1.098842 8 H s 47 -0.980103 3 H px + + Vector 116 Occ=0.000000D+00 E= 1.202082D+00 + MO Center= 3.6D-02, -4.0D-02, -7.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.939315 5 Li s 102 -3.741388 6 Li s + 14 -3.499699 1 Li s 94 3.413928 6 Li s + 6 3.350371 1 Li s 131 3.223177 7 Li s + 65 -2.764863 5 Li s 33 -2.308969 2 H s + 10 2.167786 1 Li s 98 1.991804 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.203128D+00 + MO Center= -5.2D-02, 2.8D-02, 2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 5.999775 7 Li s 65 -5.358582 5 Li s + 127 2.344510 7 Li s 131 -2.248213 7 Li s + 69 -2.163286 5 Li s 141 -1.891759 7 Li dxx + 146 -1.879953 7 Li dzz 88 1.709484 5 Li dzz + 83 1.700325 5 Li dxx 53 1.640766 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.238243D+00 + MO Center= -1.2D-03, 3.6D-01, 9.8D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.684643 7 Li s 73 2.655316 5 Li s + 65 -2.413588 5 Li s 123 2.397502 7 Li s + 52 -2.210583 4 H s 32 2.110963 2 H s + 69 -1.386615 5 Li s 127 1.302271 7 Li s + 126 -1.271856 7 Li pz 66 1.249599 5 Li px + + Vector 119 Occ=0.000000D+00 E= 1.253610D+00 + MO Center= -3.8D-03, -6.9D-01, -1.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.553043 6 Li s 6 5.496895 1 Li s + 10 4.359419 1 Li s 98 -4.364145 6 Li s + 96 -1.407428 6 Li py 8 1.327561 1 Li py + 27 -1.162324 1 Li dyy 112 1.151025 6 Li dxx + 117 1.154050 6 Li dzz 29 -1.126041 1 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.257511D+00 + MO Center= -3.4D-03, 5.0D-01, 1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.118061 7 Li s 69 5.062257 5 Li s + 123 4.880116 7 Li s 65 4.806017 5 Li s + 14 4.057725 1 Li s 131 -3.930437 7 Li s + 73 -3.879257 5 Li s 102 3.788582 6 Li s + 43 -3.121968 3 H s 98 -3.019072 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.273715D+00 + MO Center= 1.2D-02, -6.0D-02, 7.9D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.435648 1 Li pz 95 -1.424529 6 Li px + 97 1.431517 6 Li pz 7 1.371986 1 Li px + 113 -1.189474 6 Li dxy 116 1.189824 6 Li dyz + 28 -1.146186 1 Li dyz 25 1.098440 1 Li dxy + 142 0.996949 7 Li dxy 124 -0.991546 7 Li px + + Vector 122 Occ=0.000000D+00 E= 1.333598D+00 + MO Center= 3.4D-03, -3.7D-01, 9.7D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.712873 6 Li s 33 2.633765 2 H s + 53 2.624063 4 H s 6 2.530320 1 Li s + 32 -2.292649 2 H s 52 -2.286164 4 H s + 149 -1.572641 8 H s 42 -1.526533 3 H s + 43 -1.256923 3 H s 150 -1.102127 8 H s + + Vector 123 Occ=0.000000D+00 E= 1.351715D+00 + MO Center= -1.0D-02, 3.2D-01, 5.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.861184 6 Li s 14 2.783086 1 Li s + 41 -1.940327 3 H s 148 1.928804 8 H s + 6 1.621737 1 Li s 43 1.623619 3 H s + 150 -1.594999 8 H s 94 -1.430496 6 Li s + 154 -1.236406 8 H px 47 -1.212115 3 H px + + Vector 124 Occ=0.000000D+00 E= 1.368631D+00 + MO Center= -1.7D-03, -3.6D-01, -9.6D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.641944 1 Li dzz 18 0.638507 1 Li dxx + 106 0.638673 6 Li dxx 111 -0.627352 6 Li dzz + 57 0.533806 4 H px 37 -0.526616 2 H px + 59 0.518590 4 H pz 39 -0.512986 2 H pz + 154 0.434668 8 H px 156 -0.426085 8 H pz + + Vector 125 Occ=0.000000D+00 E= 1.389218D+00 + MO Center= -1.5D-02, -2.0D-01, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.343685 7 Li s 65 2.310399 5 Li s + 73 1.320269 5 Li s 131 -1.296992 7 Li s + 33 -1.194206 2 H s 53 1.192803 4 H s + 69 -1.124304 5 Li s 127 1.118461 7 Li s + 79 -0.779010 5 Li dxz 137 0.777993 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.389837D+00 + MO Center= 1.3D-03, -3.5D-01, -1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.600628 6 Li s 6 5.481725 1 Li s + 102 4.914777 6 Li s 14 -4.827122 1 Li s + 43 -2.224857 3 H s 150 2.194298 8 H s + 98 -1.947237 6 Li s 10 1.835478 1 Li s + 42 1.728538 3 H s 149 -1.734735 8 H s + + Vector 127 Occ=0.000000D+00 E= 1.414713D+00 + MO Center= 4.5D-03, -3.2D-01, 5.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.974374 6 Li s 14 5.863564 1 Li s + 6 4.842329 1 Li s 94 -4.670624 6 Li s + 42 -2.355992 3 H s 149 2.357851 8 H s + 115 2.082945 6 Li dyy 27 -2.039344 1 Li dyy + 43 1.878937 3 H s 150 -1.888186 8 H s + + Vector 128 Occ=0.000000D+00 E= 1.440140D+00 + MO Center= 2.8D-02, 4.7D-01, 4.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.626472 3 H pz 82 0.621572 5 Li dzz + 154 -0.610863 8 H px 156 0.607762 8 H pz + 47 0.598710 3 H px 135 -0.582707 7 Li dxx + 140 0.559579 7 Li dzz 77 -0.509122 5 Li dxx + 131 0.440654 7 Li s 106 0.428270 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.441381D+00 + MO Center= -1.0D-02, 1.8D-02, 3.7D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.354856 7 Li s 65 2.337156 5 Li s + 94 -1.990239 6 Li s 6 -1.927735 1 Li s + 14 1.310212 1 Li s 131 -0.960442 7 Li s + 73 -0.937818 5 Li s 32 0.826499 2 H s + 52 0.811020 4 H s 144 -0.632074 7 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.477009D+00 + MO Center= -2.4D-02, -6.2D-01, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.051692 5 Li s 131 -6.052649 7 Li s + 65 2.776467 5 Li s 123 -2.789967 7 Li s + 33 -1.812690 2 H s 53 1.815391 4 H s + 86 -1.742132 5 Li dyy 144 1.737611 7 Li dyy + 146 1.545129 7 Li dzz 83 -1.533709 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.531071D+00 + MO Center= -6.5D-03, -2.4D-01, -1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.882338 6 Li s 6 4.845186 1 Li s + 65 3.888145 5 Li s 123 3.836798 7 Li s + 14 -2.738165 1 Li s 102 -2.731749 6 Li s + 73 2.687346 5 Li s 131 2.651672 7 Li s + 69 -2.178996 5 Li s 127 -2.188997 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.588960D+00 + MO Center= 6.6D-03, 7.1D-01, 1.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.842505 5 Li s 131 -2.816589 7 Li s + 123 -2.022938 7 Li s 65 1.874834 5 Li s + 144 1.280714 7 Li dyy 86 -1.223495 5 Li dyy + 146 1.116394 7 Li dzz 141 1.095975 7 Li dxx + 83 -1.050228 5 Li dxx 88 -1.041096 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.617673D+00 + MO Center= -7.8D-03, -5.5D-02, -1.1D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.699206 1 Li s 94 12.538628 6 Li s + 65 10.861161 5 Li s 123 10.858068 7 Li s + 24 -4.816815 1 Li dxx 29 -4.807088 1 Li dzz + 112 -4.739899 6 Li dxx 117 -4.721424 6 Li dzz + 86 -4.453799 5 Li dyy 144 -4.448757 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.677437D+00 + MO Center= 1.4D-02, 6.9D-01, 6.0D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.317039 5 Li s 123 -15.261245 7 Li s + 86 -6.410292 5 Li dyy 144 6.380999 7 Li dyy + 83 -6.212415 5 Li dxx 88 -6.197423 5 Li dzz + 146 6.208378 7 Li dzz 141 6.161826 7 Li dxx + 131 -4.296174 7 Li s 73 4.267944 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.737816D+00 + MO Center= 3.9D-01, -2.9D-01, 4.0D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 15.271389 6 Li s 102 9.702143 6 Li s + 123 -8.406335 7 Li s 65 -8.342875 5 Li s + 6 7.514610 1 Li s 112 -6.965610 6 Li dxx + 115 -6.972742 6 Li dyy 117 -6.954085 6 Li dzz + 141 4.520700 7 Li dxx 88 4.491848 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.739262D+00 + MO Center= -4.2D-01, -9.7D-01, -4.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.493608 1 Li s 102 -16.979214 6 Li s + 6 15.801598 1 Li s 94 -8.770971 6 Li s + 24 -7.885390 1 Li dxx 29 -7.868596 1 Li dzz + 27 -7.288446 1 Li dyy 112 4.767781 6 Li dxx + 117 4.745262 6 Li dzz 115 4.126415 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.327904D+00 + MO Center= 3.7D-02, 1.2D+00, 4.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.862671 8 H s 41 4.834161 3 H s + 149 2.446280 8 H s 42 -2.422138 3 H s + 6 -2.300902 1 Li s 94 2.238286 6 Li s + 154 1.387220 8 H px 47 1.372823 3 H px + 156 1.362496 8 H pz 49 1.354249 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.522216D+00 + MO Center= 1.8D-02, 2.4D-01, -6.1D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.523106 4 H s 32 2.448173 2 H s + 42 -1.802146 3 H s 149 -1.724239 8 H s + 51 -1.545471 4 H s 31 -1.496820 2 H s + 41 1.386238 3 H s 148 1.316621 8 H s + 40 -0.864090 3 H s 50 0.857638 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.592482D+00 + MO Center= -2.3D-02, -7.2D-01, -8.5D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.258759 2 H s 52 -3.207518 4 H s + 31 -2.298991 2 H s 51 2.278016 4 H s + 131 -1.600098 7 Li s 73 1.584863 5 Li s + 30 1.193279 2 H s 50 -1.181079 4 H s + 33 -0.921088 2 H s 53 0.916726 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.703775D+00 + MO Center= 4.9D-04, 2.7D-01, 1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.002962 6 Li s 73 -1.778776 5 Li s + 131 -1.776338 7 Li s 14 1.736172 1 Li s + 31 1.710230 2 H s 51 1.693908 4 H s + 42 -1.671073 3 H s 149 -1.567789 8 H s + 41 1.530675 3 H s 148 1.437526 8 H s + + Vector 141 Occ=0.000000D+00 E= 2.937147D+00 + MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.354178 1 Li s 127 1.276867 7 Li s + 69 1.270300 5 Li s 131 -1.231559 7 Li s + 73 -1.212667 5 Li s 94 -1.190017 6 Li s + 6 -1.162957 1 Li s 102 1.059756 6 Li s + 98 -0.941095 6 Li s 43 -0.918701 3 H s + + Vector 142 Occ=0.000000D+00 E= 3.499395D+00 + MO Center= 4.7D-01, -8.0D-01, -5.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.699873 1 Li s 94 -1.688381 6 Li s + 98 0.911285 6 Li s 10 -0.888397 1 Li s + 54 -0.822741 4 H px 56 -0.810381 4 H pz + 57 0.767801 4 H px 59 0.756928 4 H pz + 115 0.636517 6 Li dyy 27 -0.633075 1 Li dyy + + Vector 143 Occ=0.000000D+00 E= 3.499930D+00 + MO Center= -5.0D-01, -8.2D-01, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.828389 2 H px 36 0.811403 2 H pz + 37 -0.773458 2 H px 39 -0.757086 2 H pz + 9 -0.641300 1 Li pz 95 -0.640278 6 Li px + 97 0.629287 6 Li pz 7 0.616686 1 Li px + 6 -0.500467 1 Li s 24 0.501614 1 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.539478D+00 + MO Center= -2.0D-02, -8.3D-01, -1.5D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.757057 5 Li s 123 -1.758009 7 Li s + 38 0.783672 2 H py 58 -0.784952 4 H py + 35 -0.776356 2 H py 55 0.777260 4 H py + 73 -0.551666 5 Li s 131 0.544789 7 Li s + 141 0.520099 7 Li dxx 88 -0.517127 5 Li dzz + + Vector 145 Occ=0.000000D+00 E= 3.573939D+00 + MO Center= -1.1D-02, -8.3D-01, -2.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -1.181458 7 Li s 65 1.171721 5 Li s + 69 -1.174323 5 Li s 123 1.147499 7 Li s + 10 1.011627 1 Li s 98 0.995605 6 Li s + 6 -0.897952 1 Li s 58 -0.865104 4 H py + 94 -0.868093 6 Li s 38 -0.854895 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.682967D+00 + MO Center= -1.5D-02, -7.6D-01, -1.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.933163 4 H s 32 1.905308 2 H s + 65 1.661889 5 Li s 123 -1.666479 7 Li s + 33 -0.632903 2 H s 53 0.635488 4 H s + 56 0.568212 4 H pz 59 -0.561588 4 H pz + 34 -0.557638 2 H px 37 0.549831 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.699527D+00 + MO Center= 8.8D-02, 1.3D+00, 9.1D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.768746 8 H pz 153 0.732118 8 H pz + 154 0.708658 8 H px 151 -0.683958 8 H px + 49 0.657811 3 H pz 46 -0.618095 3 H pz + 47 -0.602957 3 H px 44 0.585126 3 H px + 131 -0.382450 7 Li s 68 -0.277831 5 Li pz + + Vector 148 Occ=0.000000D+00 E= 3.700662D+00 + MO Center= -7.4D-02, 5.9D-01, -8.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.350938 1 Li s 42 1.768317 3 H s + 94 1.735684 6 Li s 73 -1.600504 5 Li s + 131 -1.546983 7 Li s 149 1.336292 8 H s + 6 1.139874 1 Li s 102 0.949343 6 Li s + 45 0.896320 3 H py 48 -0.810108 3 H py + + Vector 149 Occ=0.000000D+00 E= 3.705545D+00 + MO Center= 1.4D-01, 1.2D+00, 1.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.041710 6 Li s 14 -3.265565 1 Li s + 6 1.776040 1 Li s 149 1.444505 8 H s + 94 -1.330501 6 Li s 152 1.053533 8 H py + 155 -0.987841 8 H py 96 -0.828306 6 Li py + 42 -0.779361 3 H s 45 -0.733297 3 H py + + Vector 150 Occ=0.000000D+00 E= 3.723918D+00 + MO Center= -2.0D-02, 1.4D+00, -1.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.877706 5 Li s 123 -1.884224 7 Li s + 73 -1.046218 5 Li s 131 1.045358 7 Li s + 49 0.796907 3 H pz 47 -0.790632 3 H px + 46 -0.748675 3 H pz 44 0.736916 3 H px + 156 0.673764 8 H pz 144 0.666849 7 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.845228D+00 + MO Center= -1.6D-02, -6.6D-02, 3.6D-04, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.065242 2 H s 52 3.036173 4 H s + 102 2.369672 6 Li s 14 2.188855 1 Li s + 73 -2.152033 5 Li s 131 -2.141784 7 Li s + 42 1.710767 3 H s 149 1.645430 8 H s + 7 -1.259670 1 Li px 95 1.262331 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.288586D+00 + MO Center= 2.2D-02, 1.2D+00, 2.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.944210 6 Li s 14 1.872286 1 Li s + 42 -1.589653 3 H s 149 1.590683 8 H s + 43 1.077979 3 H s 150 -1.045310 8 H s + 6 1.026132 1 Li s 41 -1.012757 3 H s + 148 1.002581 8 H s 154 -0.912002 8 H px + + Vector 153 Occ=0.000000D+00 E= 4.327923D+00 + MO Center= 2.7D-02, -6.1D-04, -2.9D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.633654 5 Li s 123 2.588047 7 Li s + 94 -1.756766 6 Li s 6 -1.670002 1 Li s + 60 -0.876564 5 Li s 118 -0.857756 7 Li s + 61 0.822419 5 Li s 119 0.806435 7 Li s + 89 0.794491 6 Li s 1 0.766737 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.363819D+00 + MO Center= -1.2D-02, 8.3D-01, 4.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.102709 7 Li s 65 3.033127 5 Li s + 118 1.169528 7 Li s 60 -1.145962 5 Li s + 119 -1.032453 7 Li s 61 1.010901 5 Li s + 138 0.719458 7 Li dyy 127 0.709362 7 Li s + 69 -0.703693 5 Li s 80 -0.705900 5 Li dyy + + Vector 155 Occ=0.000000D+00 E= 4.393896D+00 + MO Center= -1.4D-01, -8.3D-01, -1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.369587 1 Li s 14 -3.285411 1 Li s + 102 3.297368 6 Li s 94 -2.948792 6 Li s + 10 -1.448696 1 Li s 98 1.376687 6 Li s + 1 -1.209785 1 Li s 2 1.138893 1 Li s + 89 1.040808 6 Li s 90 -1.000541 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.404627D+00 + MO Center= 1.3D-01, -2.0D-01, 1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.466193 5 Li s 94 2.477247 6 Li s + 123 2.433046 7 Li s 6 1.919137 1 Li s + 89 -0.956432 6 Li s 90 0.788615 6 Li s + 60 -0.759312 5 Li s 1 -0.743081 1 Li s + 118 -0.743328 7 Li s 106 -0.709543 6 Li dxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.278395D+00 - MO Center= 1.0D+00, 8.4D-01, -1.0D+00, r^2= 9.9D-01 + Vector 1 Occ=1.000000D+00 E=-2.278391D+00 + MO Center= 1.0D+00, 8.4D-01, -1.0D+00, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.595836 5 Li s 61 0.383747 5 Li s - 118 0.173262 7 Li s + 60 0.596657 5 Li s 61 0.384274 5 Li s + 118 0.170410 7 Li s 119 0.110007 7 Li s + 73 0.060338 5 Li s 83 -0.054431 5 Li dxx + 86 -0.054297 5 Li dyy 88 -0.054450 5 Li dzz + 65 0.047297 5 Li s 66 0.045006 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.278236D+00 - MO Center= -1.0D+00, 8.3D-01, 1.1D+00, r^2= 9.9D-01 + Vector 2 Occ=1.000000D+00 E=-2.278229D+00 + MO Center= -1.0D+00, 8.3D-01, 1.1D+00, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.595931 7 Li s 119 0.383608 7 Li s - 60 -0.173594 5 Li s + 118 0.596751 7 Li s 119 0.384138 7 Li s + 60 -0.170743 5 Li s 61 -0.109656 5 Li s + 131 0.060286 7 Li s 144 -0.056832 7 Li dyy + 123 0.056231 7 Li s 146 -0.054792 7 Li dzz + 141 -0.054022 7 Li dxx 69 -0.043716 5 Li s - Vector 3 Occ=1.000000D+00 E=-2.261783D+00 + Vector 3 Occ=1.000000D+00 E=-2.261768D+00 MO Center= -2.8D-01, -1.0D+00, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498151 1 Li s 89 0.368632 6 Li s - 2 0.320706 1 Li s 90 0.237988 6 Li s + 1 0.498148 1 Li s 89 0.368637 6 Li s + 2 0.320716 1 Li s 90 0.237997 6 Li s + 6 0.068325 1 Li s 94 0.063269 6 Li s + 14 0.055833 1 Li s 24 -0.048838 1 Li dxx + 29 -0.048855 1 Li dzz 27 -0.045485 1 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.260733D+00 + Vector 4 Occ=1.000000D+00 E=-2.260717D+00 MO Center= 2.4D-01, -1.0D+00, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.499004 6 Li s 1 -0.369776 1 Li s - 90 0.318903 6 Li s 102 0.307526 6 Li s - 14 -0.304242 1 Li s 2 -0.235652 1 Li s + 89 0.499002 6 Li s 1 -0.369780 1 Li s + 90 0.318917 6 Li s 102 0.307434 6 Li s + 14 -0.304147 1 Li s 2 -0.235668 1 Li s + 98 0.095884 6 Li s 10 -0.086541 1 Li s + 112 -0.052751 6 Li dxx 117 -0.052420 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.405001D-01 + Vector 5 Occ=1.000000D+00 E=-6.404903D-01 MO Center= 3.1D-02, 1.2D+00, 3.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.236378 3 H s 148 0.236225 8 H s - 40 0.177711 3 H s 147 0.177525 8 H s - 42 0.168479 3 H s 149 0.167725 8 H s + 41 0.236375 3 H s 148 0.236225 8 H s + 40 0.177713 3 H s 147 0.177528 8 H s + 42 0.168476 3 H s 149 0.167720 8 H s + 65 0.101534 5 Li s 123 0.101735 7 Li s + 69 0.071675 5 Li s 127 0.071850 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.706957D-01 + Vector 6 Occ=1.000000D+00 E=-4.707128D-01 MO Center= -1.7D-02, -6.9D-01, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.252519 2 H s 52 0.251599 4 H s - 31 0.190113 2 H s 51 0.189239 4 H s - 6 0.175018 1 Li s 94 0.174366 6 Li s - 30 0.150274 2 H s + 32 0.252523 2 H s 52 0.251602 4 H s + 31 0.190114 2 H s 51 0.189238 4 H s + 6 0.175021 1 Li s 94 0.174362 6 Li s + 30 0.150274 2 H s 50 0.149617 4 H s + 65 0.088540 5 Li s 123 0.088582 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.295317D-01 + Vector 7 Occ=1.000000D+00 E=-4.295483D-01 MO Center= -1.2D-02, -7.7D-01, -2.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254129 2 H s 52 -0.255000 4 H s - 31 0.209759 2 H s 51 -0.210412 4 H s - 30 0.163626 2 H s 50 -0.164191 4 H s + 32 0.254161 2 H s 52 -0.255048 4 H s + 31 0.209760 2 H s 51 -0.210418 4 H s + 30 0.163626 2 H s 50 -0.164193 4 H s + 65 -0.116736 5 Li s 123 0.116030 7 Li s + 73 -0.111837 5 Li s 131 0.112059 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.569217D-01 - MO Center= 3.1D-03, 5.2D-01, 6.1D-03, r^2= 6.7D+00 + Vector 8 Occ=0.000000D+00 E=-1.569207D-01 + MO Center= 3.1D-03, 5.2D-01, 6.0D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.776574 6 Li s 14 0.760110 1 Li s - 42 0.355286 3 H s 149 -0.353877 8 H s - 6 0.221126 1 Li s 94 -0.219034 6 Li s - 98 -0.192669 6 Li s 10 0.191008 1 Li s - 43 0.150598 3 H s + 102 -0.776357 6 Li s 14 0.760066 1 Li s + 42 0.355229 3 H s 149 -0.353832 8 H s + 6 0.221256 1 Li s 94 -0.219176 6 Li s + 98 -0.192443 6 Li s 10 0.190763 1 Li s + 43 0.150455 3 H s 150 -0.148868 8 H s - Vector 9 Occ=0.000000D+00 E=-1.249971D-01 + Vector 9 Occ=0.000000D+00 E=-1.249928D-01 MO Center= 1.7D-02, 4.3D-01, 8.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212018 5 Li s 127 0.210205 7 Li s - 102 0.199155 6 Li s 14 0.183607 1 Li s - 65 0.183040 5 Li s 123 0.181343 7 Li s - 33 0.166401 2 H s 53 0.165880 4 H s + 69 0.211974 5 Li s 127 0.210144 7 Li s + 102 0.199549 6 Li s 14 0.183969 1 Li s + 65 0.183087 5 Li s 123 0.181346 7 Li s + 33 0.166472 2 H s 53 0.165967 4 H s + 32 -0.134988 2 H s 52 -0.135528 4 H s - Vector 10 Occ=0.000000D+00 E=-1.089109D-01 - MO Center= 5.2D-03, -1.8D+00, -8.9D-02, r^2= 9.1D+00 + Vector 10 Occ=0.000000D+00 E=-1.089131D-01 + MO Center= 4.5D-03, -1.8D+00, -8.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.659435 1 Li s 102 0.659057 6 Li s - 73 -0.654304 5 Li s 131 -0.606114 7 Li s - 69 -0.411580 5 Li s 127 -0.380463 7 Li s - 65 -0.349297 5 Li s 10 0.334683 1 Li s - 98 0.327641 6 Li s 123 -0.324057 7 Li s + 14 0.660863 1 Li s 102 0.658961 6 Li s + 73 -0.654240 5 Li s 131 -0.607677 7 Li s + 69 -0.410651 5 Li s 127 -0.380085 7 Li s + 65 -0.349294 5 Li s 10 0.334350 1 Li s + 98 0.326953 6 Li s 123 -0.324484 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.085247D-01 + Vector 11 Occ=0.000000D+00 E=-1.085151D-01 MO Center= -1.1D-02, 1.4D+00, 8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.960163 7 Li s 73 0.923601 5 Li s - 127 -0.555988 7 Li s 69 0.532791 5 Li s - 123 -0.457389 7 Li s 65 0.438308 5 Li s - 52 -0.217092 4 H s 32 0.214224 2 H s - 33 0.201106 2 H s 53 -0.198109 4 H s + 131 -0.961918 7 Li s 73 0.925533 5 Li s + 127 -0.555097 7 Li s 69 0.532337 5 Li s + 123 -0.457418 7 Li s 65 0.438685 5 Li s + 52 -0.217221 4 H s 32 0.214421 2 H s + 33 0.201174 2 H s 53 -0.198215 4 H s - Vector 12 Occ=0.000000D+00 E=-8.995795D-02 + Vector 12 Occ=0.000000D+00 E=-8.995559D-02 MO Center= -1.7D-02, -9.4D-02, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.217534 1 Li pz 7 0.213974 1 Li px - 97 0.214469 6 Li pz 95 -0.211176 6 Li px - 13 -0.171639 1 Li pz 101 0.171314 6 Li pz - 11 0.169267 1 Li px 124 0.169542 7 Li px - 68 -0.166985 5 Li pz 99 -0.167305 6 Li px + 9 -0.217571 1 Li pz 7 0.214015 1 Li px + 97 0.214506 6 Li pz 95 -0.211213 6 Li px + 13 -0.171806 1 Li pz 101 0.171483 6 Li pz + 11 0.169436 1 Li px 124 0.169466 7 Li px + 68 -0.166913 5 Li pz 99 -0.167467 6 Li px - Vector 13 Occ=0.000000D+00 E=-8.555808D-02 + Vector 13 Occ=0.000000D+00 E=-8.555990D-02 MO Center= -2.0D-01, -1.3D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.999999 1 Li s 102 -1.678765 6 Li s - 10 1.131124 1 Li s 98 -1.048319 6 Li s - 43 -0.919554 3 H s 150 0.897173 8 H s - 6 0.356732 1 Li s 42 -0.330194 3 H s - 94 -0.328324 6 Li s 149 0.314834 8 H s + 14 2.013034 1 Li s 102 -1.692974 6 Li s + 10 1.128987 1 Li s 98 -1.046364 6 Li s + 43 -0.919095 3 H s 150 0.896739 8 H s + 6 0.357312 1 Li s 42 -0.330304 3 H s + 94 -0.328867 6 Li s 149 0.314949 8 H s - Vector 14 Occ=0.000000D+00 E=-8.183785D-02 + Vector 14 Occ=0.000000D+00 E=-8.183274D-02 MO Center= 1.9D-01, 6.6D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -2.058049 6 Li s 131 1.906234 7 Li s - 73 1.889230 5 Li s 14 -1.709537 1 Li s - 98 -0.694134 6 Li s 10 -0.457913 1 Li s - 53 0.405942 4 H s 33 0.402640 2 H s - 104 -0.315829 6 Li py 16 -0.313266 1 Li py + 102 -2.061320 6 Li s 131 1.907307 7 Li s + 73 1.889206 5 Li s 14 -1.707153 1 Li s + 98 -0.693795 6 Li s 10 -0.458283 1 Li s + 53 0.406092 4 H s 33 0.402816 2 H s + 104 -0.315908 6 Li py 16 -0.312735 1 Li py - Vector 15 Occ=0.000000D+00 E=-6.196867D-02 - MO Center= 8.2D-02, 1.4D+00, -2.2D-03, r^2= 2.9D+01 + Vector 15 Occ=0.000000D+00 E=-6.191936D-02 + MO Center= 8.3D-02, 1.4D+00, -2.2D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.577205 1 Li s 98 0.554624 6 Li s - 102 0.545710 6 Li s 14 0.542402 1 Li s - 73 -0.428769 5 Li s 131 -0.426384 7 Li s - 43 -0.310563 3 H s 127 -0.308616 7 Li s - 75 0.297733 5 Li py 69 -0.286017 5 Li s + 10 0.578645 1 Li s 98 0.556421 6 Li s + 102 0.483001 6 Li s 14 0.465267 1 Li s + 73 -0.360764 5 Li s 131 -0.357857 7 Li s + 43 -0.314254 3 H s 127 -0.308085 7 Li s + 69 -0.285264 5 Li s 75 0.285241 5 Li py - Vector 16 Occ=0.000000D+00 E=-5.982733D-02 - MO Center= -4.9D-02, -1.3D+00, 2.4D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-5.977913D-02 + MO Center= -4.9D-02, -1.3D+00, 2.5D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.771793 5 Li s 127 -0.764498 7 Li s - 73 0.477993 5 Li s 131 -0.453121 7 Li s - 133 -0.362653 7 Li py 75 0.350302 5 Li py - 65 0.333157 5 Li s 123 -0.329308 7 Li s - 129 -0.206263 7 Li py 71 0.198190 5 Li py + 69 0.778888 5 Li s 127 -0.771872 7 Li s + 73 0.374486 5 Li s 133 -0.369647 7 Li py + 75 0.358223 5 Li py 131 -0.354648 7 Li s + 65 0.333364 5 Li s 123 -0.329474 7 Li s + 129 -0.207212 7 Li py 71 0.199057 5 Li py - Vector 17 Occ=0.000000D+00 E=-5.224647D-02 - MO Center= -1.3D-01, 1.9D+00, -1.2D-01, r^2= 5.2D+01 + Vector 17 Occ=0.000000D+00 E=-5.207294D-02 + MO Center= -1.2D-01, 1.9D+00, -1.2D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.377589 6 Li s 14 10.300913 1 Li s - 98 -1.684493 6 Li s 10 1.661638 1 Li s - 15 1.259396 1 Li px 17 1.240523 1 Li pz - 103 1.234666 6 Li px 105 1.216058 6 Li pz - 132 0.661781 7 Li px 76 0.651615 5 Li pz + 102 -10.019801 6 Li s 14 9.941538 1 Li s + 98 -1.727010 6 Li s 10 1.703166 1 Li s + 15 1.213394 1 Li px 17 1.195061 1 Li pz + 103 1.190316 6 Li px 105 1.172347 6 Li pz + 132 0.651793 7 Li px 76 0.641483 5 Li pz - Vector 18 Occ=0.000000D+00 E=-5.082998D-02 - MO Center= 1.4D-01, -4.2D-03, 1.4D-01, r^2= 6.6D+01 + Vector 18 Occ=0.000000D+00 E=-5.063457D-02 + MO Center= 1.4D-01, 7.4D-03, 1.4D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.706024 5 Li s 131 1.694507 7 Li s - 102 -1.235930 6 Li s 104 -0.516292 6 Li py - 103 0.489392 6 Li px 105 0.480607 6 Li pz - 14 -0.465939 1 Li s 16 -0.456059 1 Li py - 15 -0.414104 1 Li px 17 -0.407982 1 Li pz + 73 1.632141 5 Li s 131 1.624809 7 Li s + 102 -1.132788 6 Li s 104 -0.497869 6 Li py + 103 0.472598 6 Li px 105 0.463986 6 Li pz + 16 -0.441984 1 Li py 14 -0.422109 1 Li s + 15 -0.403534 1 Li px 17 -0.397848 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.333336D-02 - MO Center= 8.6D-02, 3.9D+00, 6.2D-02, r^2= 6.0D+01 + Vector 19 Occ=0.000000D+00 E=-4.313406D-02 + MO Center= 8.5D-02, 3.9D+00, 6.3D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.357165 5 Li s 131 -10.275456 7 Li s - 75 -2.077883 5 Li py 133 2.046734 7 Li py - 134 1.807845 7 Li pz 74 -1.785708 5 Li px - 76 1.737760 5 Li pz 132 -1.707470 7 Li px - 105 0.753679 6 Li pz 15 -0.733744 1 Li px + 73 10.088857 5 Li s 131 -10.021909 7 Li s + 75 -2.047983 5 Li py 133 2.019410 7 Li py + 134 1.771779 7 Li pz 74 -1.748853 5 Li px + 76 1.701697 5 Li pz 132 -1.673493 7 Li px + 105 0.734753 6 Li pz 15 -0.714962 1 Li px - Vector 20 Occ=0.000000D+00 E=-4.214522D-02 - MO Center= -1.1D-01, -3.0D+00, -1.0D-01, r^2= 6.6D+01 + Vector 20 Occ=0.000000D+00 E=-4.192739D-02 + MO Center= -1.1D-01, -3.0D+00, -1.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.463676 1 Li s 131 -14.278866 7 Li s - 73 -14.054405 5 Li s 102 13.793318 6 Li s - 104 2.972898 6 Li py 16 2.954649 1 Li py - 133 1.929215 7 Li py 75 1.913433 5 Li py - 134 1.907950 7 Li pz 74 1.848012 5 Li px + 14 14.195831 1 Li s 131 -14.038243 7 Li s + 73 -13.792011 5 Li s 102 13.555067 6 Li s + 104 2.930556 6 Li py 16 2.910997 1 Li py + 133 1.895166 7 Li py 75 1.877480 5 Li py + 134 1.881893 7 Li pz 74 1.819273 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.849130D-02 - MO Center= -2.1D-02, 8.0D-01, -2.2D-02, r^2= 6.9D+01 + Vector 21 Occ=0.000000D+00 E=-3.824133D-02 + MO Center= -2.1D-02, 8.1D-01, -2.3D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.279750 7 Li px 74 1.252670 5 Li px - 76 1.254355 5 Li pz 134 -1.222241 7 Li pz - 131 -0.225339 7 Li s 17 0.210241 1 Li pz - 15 -0.184425 1 Li px 73 0.172203 5 Li s - 101 0.169703 6 Li pz 13 -0.166076 1 Li pz + 132 -1.280796 7 Li px 74 1.254406 5 Li px + 76 1.255186 5 Li pz 134 -1.222791 7 Li pz + 131 -0.231264 7 Li s 17 0.206588 1 Li pz + 15 -0.177693 1 Li px 73 0.173479 5 Li s + 101 0.170398 6 Li pz 13 -0.166336 1 Li pz - Vector 22 Occ=0.000000D+00 E=-3.765483D-02 - MO Center= -1.0D+00, 8.4D-01, -9.7D-01, r^2= 6.9D+01 + Vector 22 Occ=0.000000D+00 E=-3.741701D-02 + MO Center= -1.1D+00, 7.5D-01, -1.1D+00, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.663950 1 Li s 131 -3.595522 7 Li s - 73 -3.521091 5 Li s 102 -2.556903 6 Li s - 15 2.108469 1 Li px 17 2.079049 1 Li pz - 133 1.493507 7 Li py 75 1.483570 5 Li py - 104 -0.832099 6 Li py 134 0.566944 7 Li pz + 14 10.272791 1 Li s 131 -3.509659 7 Li s + 73 -3.414105 5 Li s 102 -3.359769 6 Li s + 15 2.199427 1 Li px 17 2.172020 1 Li pz + 133 1.467638 7 Li py 75 1.454913 5 Li py + 104 -0.917961 6 Li py 134 0.558017 7 Li pz - Vector 23 Occ=0.000000D+00 E=-3.739406D-02 - MO Center= 9.9D-01, -2.9D+00, 9.6D-01, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.717526D-02 + MO Center= 1.1D+00, -2.8D+00, 1.1D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.695458 6 Li s 14 -19.008264 1 Li s - 103 -3.462839 6 Li px 105 -3.416923 6 Li pz - 15 -2.785033 1 Li px 17 -2.793887 1 Li pz - 104 2.417748 6 Li py 16 -2.192369 1 Li py - 73 -1.418929 5 Li s 131 -1.273716 7 Li s + 102 21.545925 6 Li s 14 -18.636937 1 Li s + 103 -3.466738 6 Li px 105 -3.422269 6 Li pz + 15 -2.709336 1 Li px 17 -2.721375 1 Li pz + 104 2.369537 6 Li py 16 -2.160548 1 Li py + 73 -1.533327 5 Li s 131 -1.381830 7 Li s - Vector 24 Occ=0.000000D+00 E=-3.539409D-02 - MO Center= -5.1D-02, -2.2D+00, -4.4D-02, r^2= 4.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.525237D-02 + MO Center= -4.9D-02, -2.2D+00, -4.3D-02, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.588881 7 Li s 73 15.495479 5 Li s - 133 3.569476 7 Li py 75 -3.549788 5 Li py - 15 -2.995764 1 Li px 17 2.999238 1 Li pz - 103 -2.917288 6 Li px 105 2.911957 6 Li pz - 71 -0.531517 5 Li py 129 0.531061 7 Li py + 131 -15.379119 7 Li s 73 15.270279 5 Li s + 133 3.536632 7 Li py 75 -3.514520 5 Li py + 15 -2.967412 1 Li px 17 2.970863 1 Li pz + 103 -2.890480 6 Li px 105 2.882769 6 Li pz + 71 -0.536064 5 Li py 129 0.536055 7 Li py - Vector 25 Occ=0.000000D+00 E=-3.043441D-02 - MO Center= -5.0D-03, -1.1D+00, -9.0D-03, r^2= 7.2D+01 + Vector 25 Occ=0.000000D+00 E=-3.022111D-02 + MO Center= -5.5D-03, -1.1D+00, -8.1D-03, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -5.241933 1 Li pz 103 -5.266033 6 Li px - 105 5.241522 6 Li pz 15 5.064501 1 Li px - 74 3.703958 5 Li px 76 3.538380 5 Li pz - 134 -3.542754 7 Li pz 132 -3.510155 7 Li px - 13 -0.338900 1 Li pz 99 -0.340244 6 Li px + 17 -5.219159 1 Li pz 103 -5.242547 6 Li px + 105 5.214766 6 Li pz 15 5.038665 1 Li px + 74 3.680395 5 Li px 76 3.516369 5 Li pz + 134 -3.523533 7 Li pz 132 -3.491525 7 Li px + 13 -0.350694 1 Li pz 99 -0.352008 6 Li px - Vector 26 Occ=0.000000D+00 E=-3.003261D-02 - MO Center= 1.8D-02, -5.4D-01, 2.9D-02, r^2= 7.6D+01 + Vector 26 Occ=0.000000D+00 E=-2.979268D-02 + MO Center= 1.8D-02, -5.5D-01, 2.8D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.916792 1 Li py 104 -6.784700 6 Li py - 105 -3.537233 6 Li pz 132 3.396380 7 Li px - 15 -3.359888 1 Li px 103 -3.376023 6 Li px - 134 3.279767 7 Li pz 74 3.215911 5 Li px - 76 3.198335 5 Li pz 17 -3.108815 1 Li pz + 16 6.883644 1 Li py 104 -6.752029 6 Li py + 105 -3.525339 6 Li pz 103 -3.367086 6 Li px + 132 3.377628 7 Li px 15 -3.349197 1 Li px + 134 3.260227 7 Li pz 74 3.201345 5 Li px + 76 3.179902 5 Li pz 17 -3.102687 1 Li pz - Vector 27 Occ=0.000000D+00 E=-2.949676D-02 - MO Center= 1.7D-01, 4.4D-01, -1.7D-01, r^2= 7.4D+01 + Vector 27 Occ=0.000000D+00 E=-2.922241D-02 + MO Center= 2.4D-01, 4.5D-01, -2.4D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.475926 1 Li s 131 -26.574765 7 Li s - 73 -25.504200 5 Li s 102 25.620457 6 Li s - 75 4.642120 5 Li py 133 4.525553 7 Li py - 16 3.718946 1 Li py 104 3.597869 6 Li py - 134 2.239515 7 Li pz 74 1.919412 5 Li px + 131 -26.769988 7 Li s 14 26.317280 1 Li s + 102 25.565082 6 Li s 73 -25.100164 5 Li s + 75 4.633602 5 Li py 133 4.509512 7 Li py + 16 3.699489 1 Li py 104 3.580899 6 Li py + 134 2.288366 7 Li pz 132 -1.945071 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.912523D-02 - MO Center= -1.3D-01, 3.6D-01, 1.9D-01, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E=-2.885128D-02 + MO Center= -2.0D-01, 3.3D-01, 2.6D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.759689 5 Li s 131 -24.154346 7 Li s - 76 5.164066 5 Li pz 74 -4.965940 5 Li px - 132 -4.946671 7 Li px 134 4.913055 7 Li pz - 133 -1.029117 7 Li py 14 -0.919353 1 Li s - 75 0.698630 5 Li py 102 -0.684968 6 Li s + 73 26.002379 5 Li s 131 -23.983676 7 Li s + 76 5.166541 5 Li pz 74 -4.972082 5 Li px + 132 -4.923873 7 Li px 134 4.890581 7 Li pz + 14 -1.128558 1 Li s 133 -1.042211 7 Li py + 102 -0.889071 6 Li s 75 0.634812 5 Li py - Vector 29 Occ=0.000000D+00 E=-2.526386D-02 - MO Center= -3.7D-03, 1.8D+00, 5.2D-03, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.513123D-02 + MO Center= -5.7D-03, 1.8D+00, 5.6D-03, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.622592 6 Li s 73 -24.643317 5 Li s - 131 -24.757386 7 Li s 14 22.646963 1 Li s - 75 4.501718 5 Li py 133 4.464763 7 Li py - 134 3.396568 7 Li pz 74 3.323193 5 Li px - 76 -3.312266 5 Li pz 132 -3.309151 7 Li px + 102 25.596481 6 Li s 131 -24.726278 7 Li s + 73 -24.556742 5 Li s 14 22.560287 1 Li s + 75 4.482600 5 Li py 133 4.459824 7 Li py + 134 3.387250 7 Li pz 74 3.310141 5 Li px + 76 -3.304557 5 Li pz 132 -3.304562 7 Li px - Vector 30 Occ=0.000000D+00 E=-2.235910D-02 - MO Center= 2.9D-02, 8.2D-01, 2.9D-02, r^2= 9.3D+01 + Vector 30 Occ=0.000000D+00 E=-2.222742D-02 + MO Center= 3.4D-02, 8.2D-01, 3.4D-02, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 115.323050 1 Li s 102 -115.162041 6 Li s - 15 13.493762 1 Li px 17 13.294065 1 Li pz - 103 13.278891 6 Li px 105 13.032468 6 Li pz - 104 -7.101277 6 Li py 16 6.199997 1 Li py - 74 3.825201 5 Li px 132 3.787343 7 Li px + 14 115.796375 1 Li s 102 -115.711190 6 Li s + 15 13.547405 1 Li px 17 13.349917 1 Li pz + 103 13.339440 6 Li px 105 13.096083 6 Li pz + 104 -7.145044 6 Li py 16 6.225702 1 Li py + 74 3.836158 5 Li px 132 3.804248 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.775130D-02 - MO Center= -3.5D-02, -2.6D+00, -4.2D-02, r^2= 7.1D+01 + Vector 31 Occ=0.000000D+00 E=-1.757841D-02 + MO Center= -3.0D-02, -2.6D+00, -5.5D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 54.474572 6 Li s 14 53.738773 1 Li s - 73 -53.796142 5 Li s 131 -53.397977 7 Li s - 104 9.502011 6 Li py 16 9.083471 1 Li py - 75 7.003274 5 Li py 133 6.895558 7 Li py - 15 5.267869 1 Li px 17 5.160139 1 Li pz + 102 54.345770 6 Li s 14 53.759840 1 Li s + 131 -53.837452 7 Li s 73 -53.251880 5 Li s + 104 9.491130 6 Li py 16 9.081810 1 Li py + 133 6.959697 7 Li py 75 6.922251 5 Li py + 15 5.226592 1 Li px 17 5.209940 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.625597D-02 - MO Center= -6.3D-03, 3.3D-01, 4.2D-03, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-1.608477D-02 + MO Center= -1.5D-02, 3.1D-01, 1.2D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -65.646145 7 Li s 73 64.656890 5 Li s - 133 9.644139 7 Li py 75 -9.570089 5 Li py - 134 7.156221 7 Li pz 74 -6.916044 5 Li px - 76 6.655125 5 Li pz 132 -6.659508 7 Li px - 17 6.332870 1 Li pz 105 6.223833 6 Li pz + 73 65.061247 5 Li s 131 -65.260203 7 Li s + 75 -9.633531 5 Li py 133 9.603381 7 Li py + 134 7.112309 7 Li pz 74 -6.946026 5 Li px + 76 6.681999 5 Li pz 132 -6.618804 7 Li px + 17 6.303101 1 Li pz 105 6.266178 6 Li pz - Vector 33 Occ=0.000000D+00 E=-1.005197D-02 - MO Center= -3.6D-02, -3.7D-01, -4.7D-02, r^2= 6.2D+01 + Vector 33 Occ=0.000000D+00 E=-9.880422D-03 + MO Center= -3.8D-02, -3.7D-01, -4.5D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -28.997074 7 Li s 73 28.685330 5 Li s - 76 5.684635 5 Li pz 134 5.677970 7 Li pz - 132 -5.636975 7 Li px 74 -5.560164 5 Li px - 75 -1.478789 5 Li py 133 1.460129 7 Li py - 33 -1.416009 2 H s 53 1.416905 4 H s + 131 -29.002250 7 Li s 73 28.775989 5 Li s + 76 5.706077 5 Li pz 134 5.691375 7 Li pz + 132 -5.651594 7 Li px 74 -5.580192 5 Li px + 75 -1.476040 5 Li py 133 1.445950 7 Li py + 13 1.402254 1 Li pz 33 -1.398309 2 H s - Vector 34 Occ=0.000000D+00 E=-6.739402D-03 - MO Center= 1.5D-02, 2.1D+00, -9.4D-03, r^2= 5.3D+01 + Vector 34 Occ=0.000000D+00 E=-6.605152D-03 + MO Center= 1.7D-02, 2.1D+00, -1.5D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.184214 1 Li s 131 -23.604034 7 Li s - 73 -23.465259 5 Li s 102 20.564445 6 Li s - 69 9.182065 5 Li s 127 9.097447 7 Li s - 10 -7.739330 1 Li s 98 -7.411109 6 Li s - 16 3.915550 1 Li py 75 3.721819 5 Li py + 14 27.533590 1 Li s 73 -23.755905 5 Li s + 131 -23.805321 7 Li s 102 20.707713 6 Li s + 69 9.148245 5 Li s 127 9.069964 7 Li s + 10 -7.711277 1 Li s 98 -7.365816 6 Li s + 16 3.956561 1 Li py 75 3.765543 5 Li py - Vector 35 Occ=0.000000D+00 E=-4.750665D-03 - MO Center= -3.6D-02, -4.9D-01, -8.8D-02, r^2= 3.6D+01 + Vector 35 Occ=0.000000D+00 E=-4.703446D-03 + MO Center= -3.5D-02, -4.9D-01, -8.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -42.440839 6 Li s 14 40.394216 1 Li s - 43 7.273668 3 H s 150 -7.008029 8 H s - 103 5.692005 6 Li px 17 5.607459 1 Li pz - 15 5.574988 1 Li px 105 5.453573 6 Li pz - 98 4.653132 6 Li s 10 -3.964981 1 Li s + 102 -42.336275 6 Li s 14 40.195891 1 Li s + 43 7.284049 3 H s 150 -7.006147 8 H s + 103 5.675892 6 Li px 17 5.586986 1 Li pz + 15 5.555497 1 Li px 105 5.438225 6 Li pz + 98 4.666466 6 Li s 10 -3.945070 1 Li s - Vector 36 Occ=0.000000D+00 E=-2.629566D-03 - MO Center= -1.8D-02, 3.8D-01, 2.8D-02, r^2= 4.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.510692D-03 + MO Center= -2.3D-02, 3.8D-01, 2.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.239917 6 Li pz 15 4.111037 1 Li px - 17 -4.081368 1 Li pz 103 -4.084303 6 Li px - 74 3.357919 5 Li px 134 -3.265954 7 Li pz - 132 -3.144611 7 Li px 76 3.100817 5 Li pz - 101 -1.749525 6 Li pz 99 1.687540 6 Li px + 105 4.264875 6 Li pz 15 4.130524 1 Li px + 17 -4.106104 1 Li pz 103 -4.113606 6 Li px + 74 3.385959 5 Li px 134 -3.293938 7 Li pz + 132 -3.153672 7 Li px 76 3.108613 5 Li pz + 101 -1.755342 6 Li pz 99 1.691913 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.342462D-03 - MO Center= 2.3D-02, 1.4D+00, 7.3D-02, r^2= 3.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.281378D-03 + MO Center= 2.9D-02, 1.4D+00, 7.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.501974 7 Li s 69 10.303491 5 Li s - 73 6.865641 5 Li s 131 -6.676747 7 Li s - 33 4.297611 2 H s 53 -4.292962 4 H s - 129 3.467024 7 Li py 71 -3.448661 5 Li py - 130 2.904096 7 Li pz 70 -2.790778 5 Li px + 127 -10.492760 7 Li s 69 10.294631 5 Li s + 73 6.581761 5 Li s 131 -6.415661 7 Li s + 33 4.297986 2 H s 53 -4.301180 4 H s + 129 3.461473 7 Li py 71 -3.443609 5 Li py + 130 2.911180 7 Li pz 70 -2.798283 5 Li px - Vector 38 Occ=0.000000D+00 E= 8.382377D-04 - MO Center= 6.6D-02, -1.7D+00, 5.2D-02, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 8.769455D-04 + MO Center= 6.7D-02, -1.7D+00, 5.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 8.459044 6 Li s 10 8.062420 1 Li s - 33 -6.074710 2 H s 53 -6.081635 4 H s - 127 -3.410916 7 Li s 69 -3.349538 5 Li s - 102 -3.005781 6 Li s 99 -2.931773 6 Li px - 100 2.877120 6 Li py 101 -2.854380 6 Li pz + 98 8.465470 6 Li s 10 8.043099 1 Li s + 33 -6.080168 2 H s 53 -6.083532 4 H s + 127 -3.390061 7 Li s 69 -3.336401 5 Li s + 102 -3.241515 6 Li s 99 -2.929430 6 Li px + 100 2.875986 6 Li py 101 -2.852311 6 Li pz - Vector 39 Occ=0.000000D+00 E= 2.105350D-03 - MO Center= -3.0D-02, -6.7D-01, -2.4D-02, r^2= 4.3D+01 + Vector 39 Occ=0.000000D+00 E= 2.218725D-03 + MO Center= -2.9D-02, -6.7D-01, -2.3D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 5.767058 1 Li py 104 -5.666338 6 Li py - 102 -3.838395 6 Li s 14 3.680364 1 Li s - 132 2.723926 7 Li px 74 2.654384 5 Li px - 134 2.665880 7 Li pz 76 2.648044 5 Li pz - 100 2.564398 6 Li py 12 -2.483054 1 Li py + 16 5.784408 1 Li py 104 -5.680280 6 Li py + 102 -3.548263 6 Li s 14 3.384658 1 Li s + 132 2.732377 7 Li px 74 2.662700 5 Li px + 134 2.674523 7 Li pz 76 2.656308 5 Li pz + 100 2.559325 6 Li py 12 -2.485870 1 Li py - Vector 40 Occ=0.000000D+00 E= 1.312226D-02 - MO Center= 6.3D-04, 2.3D-01, 5.2D-03, r^2= 5.1D+01 + Vector 40 Occ=0.000000D+00 E= 1.315626D-02 + MO Center= 2.3D-04, 2.4D-01, 5.0D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 116.625546 1 Li s 102 -117.156005 6 Li s - 10 21.536013 1 Li s 98 -21.534760 6 Li s - 15 13.407644 1 Li px 17 13.252465 1 Li pz - 103 13.177337 6 Li px 105 12.958775 6 Li pz - 104 -8.332720 6 Li py 16 7.326563 1 Li py + 14 116.327251 1 Li s 102 -116.850876 6 Li s + 10 21.533225 1 Li s 98 -21.527060 6 Li s + 15 13.366860 1 Li px 17 13.210646 1 Li pz + 103 13.136086 6 Li px 105 12.918945 6 Li pz + 104 -8.326729 6 Li py 16 7.324569 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.799590D-02 - MO Center= -3.2D-02, -1.7D+00, -3.2D-02, r^2= 3.7D+01 + Vector 41 Occ=0.000000D+00 E= 1.810047D-02 + MO Center= -3.2D-02, -1.7D+00, -3.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 19.457555 6 Li s 131 -17.451116 7 Li s - 73 -17.357954 5 Li s 14 16.119441 1 Li s - 69 -5.293877 5 Li s 127 -5.289375 7 Li s - 75 3.091631 5 Li py 133 3.100016 7 Li py - 98 2.683569 6 Li s 100 2.508690 6 Li py + 102 19.403389 6 Li s 131 -17.446693 7 Li s + 73 -17.355009 5 Li s 14 16.165419 1 Li s + 69 -5.301725 5 Li s 127 -5.296045 7 Li s + 75 3.094169 5 Li py 133 3.101710 7 Li py + 98 2.684411 6 Li s 100 2.508818 6 Li py - Vector 42 Occ=0.000000D+00 E= 2.275619D-02 - MO Center= 3.1D-03, -4.0D-01, -6.6D-04, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.285753D-02 + MO Center= 3.1D-03, -4.0D-01, -6.8D-04, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.097414 6 Li pz 15 -1.078871 1 Li px - 103 1.081645 6 Li px 13 -1.063589 1 Li pz - 17 1.058773 1 Li pz 99 -1.062298 6 Li px - 101 1.063110 6 Li pz 11 1.045260 1 Li px - 128 0.670643 7 Li px 72 -0.654804 5 Li pz + 105 -1.102298 6 Li pz 15 -1.083690 1 Li px + 103 1.084613 6 Li px 13 -1.063512 1 Li pz + 17 1.061459 1 Li pz 99 -1.062304 6 Li px + 101 1.062572 6 Li pz 11 1.044657 1 Li px + 128 0.670880 7 Li px 72 -0.655253 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.485549D-02 - MO Center= 2.3D-02, 1.1D+00, 2.2D-03, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.493528D-02 + MO Center= 2.2D-02, 1.1D+00, 2.9D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.511638 5 Li s 131 -28.018743 7 Li s - 33 -4.964592 2 H s 53 4.854205 4 H s - 76 4.537532 5 Li pz 134 4.507990 7 Li pz - 74 -4.445101 5 Li px 132 -4.380485 7 Li px - 127 3.335056 7 Li s 69 -3.297962 5 Li s + 73 28.444761 5 Li s 131 -28.083866 7 Li s + 33 -4.934281 2 H s 53 4.855196 4 H s + 76 4.538512 5 Li pz 134 4.520141 7 Li pz + 74 -4.444356 5 Li px 132 -4.391625 7 Li px + 69 -3.304768 5 Li s 127 3.319195 7 Li s - Vector 44 Occ=0.000000D+00 E= 3.736220D-02 - MO Center= -6.3D-02, 7.3D-01, -5.9D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.744868D-02 + MO Center= -6.9D-02, 7.3D-01, -6.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.151484 1 Li s 131 -30.861105 7 Li s - 73 -30.274736 5 Li s 102 28.157734 6 Li s - 53 5.200900 4 H s 33 5.131399 2 H s - 16 4.723530 1 Li py 104 4.601824 6 Li py - 75 4.136501 5 Li py 133 4.129447 7 Li py + 14 33.388895 1 Li s 131 -30.850577 7 Li s + 73 -30.383410 5 Li s 102 28.018043 6 Li s + 53 5.187328 4 H s 33 5.134848 2 H s + 16 4.739641 1 Li py 104 4.598557 6 Li py + 75 4.142990 5 Li py 133 4.136775 7 Li py - Vector 45 Occ=0.000000D+00 E= 3.772431D-02 - MO Center= 6.2D-02, -7.8D-01, 5.6D-02, r^2= 3.2D+01 + Vector 45 Occ=0.000000D+00 E= 3.777120D-02 + MO Center= 6.8D-02, -7.9D-01, 6.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -55.112805 6 Li s 14 52.945023 1 Li s - 10 11.773186 1 Li s 98 -11.696049 6 Li s - 103 5.704893 6 Li px 15 5.674515 1 Li px - 17 5.622223 1 Li pz 105 5.622399 6 Li pz - 150 -3.823372 8 H s 11 3.735745 1 Li px + 102 -55.053293 6 Li s 14 52.664368 1 Li s + 10 11.764253 1 Li s 98 -11.693723 6 Li s + 103 5.691066 6 Li px 15 5.645340 1 Li px + 17 5.593041 1 Li pz 105 5.608773 6 Li pz + 150 -3.819810 8 H s 11 3.732105 1 Li px - Vector 46 Occ=0.000000D+00 E= 4.348016D-02 - MO Center= 3.7D-02, 4.5D-01, -8.5D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.356809D-02 + MO Center= 3.9D-02, 4.5D-01, -1.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -33.856118 7 Li s 73 33.414979 5 Li s - 53 5.816919 4 H s 33 -5.749647 2 H s - 127 -5.114453 7 Li s 69 4.994214 5 Li s - 75 -4.960248 5 Li py 133 4.980885 7 Li py - 134 3.528315 7 Li pz 74 -3.440063 5 Li px + 131 -33.886562 7 Li s 73 33.523632 5 Li s + 53 5.819136 4 H s 33 -5.756532 2 H s + 127 -5.121246 7 Li s 69 4.993584 5 Li s + 75 -4.975610 5 Li py 133 4.984208 7 Li py + 134 3.531060 7 Li pz 74 -3.451559 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.795352D-02 - MO Center= -1.7D-02, 2.2D-01, 2.6D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 4.802415D-02 + MO Center= -1.9D-02, 2.2D-01, 2.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.940122 5 Li s 127 12.873216 7 Li s - 98 -6.814943 6 Li s 10 -6.769844 1 Li s - 33 -4.387041 2 H s 53 -4.329805 4 H s - 102 -3.589818 6 Li s 71 -3.463020 5 Li py - 129 -3.466071 7 Li py 14 -2.726624 1 Li s + 69 12.935429 5 Li s 127 12.863582 7 Li s + 98 -6.810151 6 Li s 10 -6.772920 1 Li s + 33 -4.388883 2 H s 53 -4.323781 4 H s + 102 -3.535910 6 Li s 71 -3.463636 5 Li py + 129 -3.465982 7 Li py 14 -2.749579 1 Li s - Vector 48 Occ=0.000000D+00 E= 5.309311D-02 - MO Center= 9.2D-03, 8.3D-01, 3.5D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 5.316952D-02 + MO Center= 8.7D-03, 8.3D-01, 3.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.416113 7 Li s 69 11.316623 5 Li s - 43 -7.017121 3 H s 150 -6.631107 8 H s - 102 -5.248290 6 Li s 14 -4.523832 1 Li s - 73 3.824877 5 Li s 131 3.813228 7 Li s - 72 2.507047 5 Li pz 128 2.501276 7 Li px + 127 11.414481 7 Li s 69 11.317435 5 Li s + 43 -7.012612 3 H s 150 -6.626776 8 H s + 102 -5.263330 6 Li s 14 -4.581183 1 Li s + 73 3.868940 5 Li s 131 3.839176 7 Li s + 72 2.506643 5 Li pz 128 2.499875 7 Li px - Vector 49 Occ=0.000000D+00 E= 6.990371D-02 + Vector 49 Occ=0.000000D+00 E= 6.993829D-02 MO Center= -7.4D-02, -1.5D+00, -7.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.732184 7 Li s 73 14.581067 5 Li s - 127 10.472339 7 Li s 69 -10.304221 5 Li s - 53 -4.197865 4 H s 33 4.147589 2 H s - 11 2.850391 1 Li px 99 2.751390 6 Li px - 13 -2.698294 1 Li pz 101 -2.587284 6 Li pz + 131 -14.772035 7 Li s 73 14.619662 5 Li s + 127 10.481094 7 Li s 69 -10.302745 5 Li s + 53 -4.197871 4 H s 33 4.147356 2 H s + 11 2.857521 1 Li px 99 2.759147 6 Li px + 13 -2.691572 1 Li pz 101 -2.579876 6 Li pz - Vector 50 Occ=0.000000D+00 E= 7.018023D-02 - MO Center= 1.5D-02, -2.6D-01, -4.0D-03, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.019159D-02 + MO Center= 1.6D-02, -2.6D-01, -3.2D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.677538 6 Li s 14 31.399358 1 Li s - 98 28.650561 6 Li s 10 -28.489532 1 Li s - 11 -4.900169 1 Li px 13 -4.919543 1 Li pz - 101 -4.822367 6 Li pz 99 -4.782940 6 Li px - 100 3.683692 6 Li py 17 3.348746 1 Li pz + 102 -31.704887 6 Li s 14 31.411377 1 Li s + 98 28.655936 6 Li s 10 -28.486229 1 Li s + 13 -4.923800 1 Li pz 11 -4.895576 1 Li px + 101 -4.826298 6 Li pz 99 -4.779525 6 Li px + 100 3.684512 6 Li py 17 3.352546 1 Li pz - Vector 51 Occ=0.000000D+00 E= 7.490018D-02 - MO Center= 2.8D-02, -5.6D-02, 3.4D-02, r^2= 2.5D+01 + Vector 51 Occ=0.000000D+00 E= 7.492782D-02 + MO Center= 2.9D-02, -5.5D-02, 3.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.491165 6 Li px 105 -2.481941 6 Li pz - 17 2.465602 1 Li pz 99 -2.433559 6 Li px - 101 2.425850 6 Li pz 13 -2.384721 1 Li pz - 15 -2.274200 1 Li px 11 2.221241 1 Li px - 72 1.906508 5 Li pz 76 -1.879932 5 Li pz + 103 2.496993 6 Li px 105 -2.489903 6 Li pz + 17 2.471040 1 Li pz 99 -2.434087 6 Li px + 101 2.426866 6 Li pz 13 -2.385348 1 Li pz + 15 -2.281839 1 Li px 11 2.222523 1 Li px + 72 1.907215 5 Li pz 76 -1.885577 5 Li pz - Vector 52 Occ=0.000000D+00 E= 7.638174D-02 - MO Center= -5.2D-03, -1.3D-01, -1.2D-02, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 7.641653D-02 + MO Center= -5.5D-03, -1.2D-01, -1.2D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.401585 1 Li s 131 -27.010396 7 Li s - 73 -26.846576 5 Li s 102 26.788971 6 Li s - 69 21.925509 5 Li s 127 22.005445 7 Li s - 10 -17.129660 1 Li s 98 -17.019920 6 Li s - 43 -8.881959 3 H s 150 -8.320609 8 H s + 14 27.472421 1 Li s 131 -27.081085 7 Li s + 73 -26.924431 5 Li s 102 26.866658 6 Li s + 69 21.930789 5 Li s 127 22.008664 7 Li s + 10 -17.143666 1 Li s 98 -17.012665 6 Li s + 43 -8.888522 3 H s 150 -8.326708 8 H s - Vector 53 Occ=0.000000D+00 E= 8.541630D-02 + Vector 53 Occ=0.000000D+00 E= 8.543684D-02 MO Center= -1.5D-02, -8.6D-01, -1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.568005 1 Li s 102 -7.383128 6 Li s - 10 -6.674703 1 Li s 98 6.695539 6 Li s - 99 -2.738458 6 Li px 101 -2.721661 6 Li pz - 11 -2.663019 1 Li px 13 -2.579368 1 Li pz - 16 -2.516399 1 Li py 12 2.424107 1 Li py + 14 7.553280 1 Li s 102 -7.367704 6 Li s + 10 -6.671344 1 Li s 98 6.694726 6 Li s + 99 -2.739104 6 Li px 101 -2.722344 6 Li pz + 11 -2.663334 1 Li px 13 -2.579341 1 Li pz + 16 -2.525292 1 Li py 12 2.426009 1 Li py - Vector 54 Occ=0.000000D+00 E= 8.855913D-02 - MO Center= -1.1D-01, -5.4D-01, 9.6D-02, r^2= 2.1D+01 + Vector 54 Occ=0.000000D+00 E= 8.858632D-02 + MO Center= -1.4D-01, -5.4D-01, 1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.143433 7 Li s 73 21.844566 5 Li s - 134 3.497056 7 Li pz 74 -3.344270 5 Li px - 76 3.358622 5 Li pz 127 3.333787 7 Li s - 132 -3.343438 7 Li px 69 -2.426613 5 Li s - 97 -2.019221 6 Li pz 9 -1.976400 1 Li pz + 131 -22.115769 7 Li s 73 21.754349 5 Li s + 134 3.495673 7 Li pz 127 3.442121 7 Li s + 74 -3.329022 5 Li px 76 3.342611 5 Li pz + 132 -3.343702 7 Li px 69 -2.265878 5 Li s + 33 2.097330 2 H s 97 -2.012090 6 Li pz - Vector 55 Occ=0.000000D+00 E= 8.885728D-02 - MO Center= 1.0D-01, -2.0D-01, -1.1D-01, r^2= 1.6D+01 + Vector 55 Occ=0.000000D+00 E= 8.883098D-02 + MO Center= 1.3D-01, -2.0D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 8.504549 4 H s 33 8.377221 2 H s - 10 -6.646137 1 Li s 98 -6.116384 6 Li s - 43 -4.860019 3 H s 69 4.811809 5 Li s - 150 -4.474156 8 H s 127 4.112996 7 Li s - 73 -4.015877 5 Li s 125 2.675864 7 Li py + 53 8.494263 4 H s 33 8.319508 2 H s + 10 -6.610372 1 Li s 98 -6.079305 6 Li s + 69 4.866553 5 Li s 43 -4.837210 3 H s + 73 -4.717788 5 Li s 150 -4.447831 8 H s + 127 3.994313 7 Li s 125 2.695277 7 Li py - Vector 56 Occ=0.000000D+00 E= 1.001183D-01 - MO Center= 7.5D-03, 9.7D-01, 2.0D-02, r^2= 1.9D+01 + Vector 56 Occ=0.000000D+00 E= 1.001373D-01 + MO Center= 7.7D-03, 9.7D-01, 2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.355295 7 Li s 73 -9.251369 5 Li s - 127 -9.231514 7 Li s 69 9.005974 5 Li s - 53 -5.273282 4 H s 33 5.237797 2 H s - 71 -3.082825 5 Li py 129 3.091814 7 Li py - 130 2.062308 7 Li pz 70 -1.976213 5 Li px + 131 9.391786 7 Li s 73 -9.305496 5 Li s + 127 -9.227312 7 Li s 69 9.005424 5 Li s + 53 -5.276192 4 H s 33 5.242168 2 H s + 71 -3.082421 5 Li py 129 3.091590 7 Li py + 130 2.060596 7 Li pz 70 -1.975679 5 Li px - Vector 57 Occ=0.000000D+00 E= 1.021219D-01 + Vector 57 Occ=0.000000D+00 E= 1.021336D-01 MO Center= -2.6D-02, 6.7D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.936909 1 Li s 102 -24.765197 6 Li s - 43 10.317429 3 H s 150 -9.739618 8 H s - 98 3.551586 6 Li s 15 3.199971 1 Li px - 17 3.130613 1 Li pz 103 3.086826 6 Li px - 105 3.028919 6 Li pz 10 -2.998258 1 Li s + 14 24.898866 1 Li s 102 -24.722949 6 Li s + 43 10.318094 3 H s 150 -9.739580 8 H s + 98 3.551626 6 Li s 15 3.196203 1 Li px + 17 3.126414 1 Li pz 103 3.082513 6 Li px + 105 3.024547 6 Li pz 10 -2.997318 1 Li s - Vector 58 Occ=0.000000D+00 E= 1.208452D-01 + Vector 58 Occ=0.000000D+00 E= 1.208504D-01 MO Center= 2.7D-02, -5.3D-01, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -8.534575 5 Li s 127 -8.523724 7 Li s - 33 7.894016 2 H s 53 7.912603 4 H s - 102 7.219942 6 Li s 150 6.366107 8 H s - 73 -6.306107 5 Li s 131 -6.327686 7 Li s - 43 6.149625 3 H s 14 6.020815 1 Li s + 69 -8.536609 5 Li s 127 -8.529844 7 Li s + 33 7.891997 2 H s 53 7.908372 4 H s + 102 7.247774 6 Li s 73 -6.343297 5 Li s + 131 -6.348597 7 Li s 150 6.367704 8 H s + 43 6.150327 3 H s 14 6.051777 1 Li s - Vector 59 Occ=0.000000D+00 E= 1.364718D-01 + Vector 59 Occ=0.000000D+00 E= 1.364762D-01 MO Center= -1.1D-02, -2.2D-01, -1.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.652673 6 Li s 14 56.353737 1 Li s - 10 12.547123 1 Li s 98 -12.606794 6 Li s - 15 6.231585 1 Li px 17 6.162477 1 Li pz - 103 6.127178 6 Li px 105 6.024519 6 Li pz - 6 -5.320970 1 Li s 94 5.308797 6 Li s + 102 -56.613366 6 Li s 14 56.313577 1 Li s + 10 12.552705 1 Li s 98 -12.611554 6 Li s + 15 6.226331 1 Li px 17 6.157071 1 Li pz + 103 6.121974 6 Li px 105 6.019516 6 Li pz + 6 -5.320779 1 Li s 94 5.308127 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.560766D-01 + Vector 60 Occ=0.000000D+00 E= 1.560923D-01 MO Center= 6.0D-03, 4.6D-01, 1.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.029100 1 Li s 131 -6.877539 7 Li s - 73 -6.733744 5 Li s 102 6.234081 6 Li s - 123 5.935905 7 Li s 65 5.887541 5 Li s - 69 4.571618 5 Li s 127 4.582684 7 Li s - 126 -4.200395 7 Li pz 66 -4.100741 5 Li px + 14 7.021200 1 Li s 131 -6.878415 7 Li s + 73 -6.737643 5 Li s 102 6.246549 6 Li s + 123 5.934800 7 Li s 65 5.886358 5 Li s + 69 4.570573 5 Li s 127 4.581371 7 Li s + 126 -4.199875 7 Li pz 66 -4.100234 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.907623D-01 + Vector 61 Occ=0.000000D+00 E= 1.907745D-01 MO Center= -1.4D-02, -8.6D-01, -1.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.317621 6 Li s 14 11.812559 1 Li s - 131 -11.705662 7 Li s 73 -11.623536 5 Li s - 69 -8.853340 5 Li s 127 -8.883775 7 Li s - 98 5.019051 6 Li s 10 4.885456 1 Li s - 43 3.143418 3 H s 33 3.027089 2 H s + 102 12.320420 6 Li s 14 11.826405 1 Li s + 131 -11.710305 7 Li s 73 -11.635093 5 Li s + 69 -8.856553 5 Li s 127 -8.887448 7 Li s + 98 5.019773 6 Li s 10 4.887047 1 Li s + 43 3.144610 3 H s 33 3.028988 2 H s - Vector 62 Occ=0.000000D+00 E= 2.012199D-01 + Vector 62 Occ=0.000000D+00 E= 2.012270D-01 MO Center= 1.2D-02, 6.3D-01, 7.6D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.900319 5 Li dxy 145 -0.884547 7 Li dyz - 142 -0.869234 7 Li dxy 87 0.852319 5 Li dyz - 88 0.470158 5 Li dzz 141 -0.465355 7 Li dxx - 83 -0.427940 5 Li dxx 146 0.424469 7 Li dzz - 97 -0.390002 6 Li pz 7 -0.379441 1 Li px + 84 0.900336 5 Li dxy 145 -0.884557 7 Li dyz + 142 -0.869262 7 Li dxy 87 0.852347 5 Li dyz + 88 0.470106 5 Li dzz 141 -0.465295 7 Li dxx + 83 -0.427899 5 Li dxx 146 0.424429 7 Li dzz + 97 -0.390049 6 Li pz 7 -0.379441 1 Li px - Vector 63 Occ=0.000000D+00 E= 2.194897D-01 + Vector 63 Occ=0.000000D+00 E= 2.195062D-01 MO Center= 9.3D-03, 4.0D-01, -1.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.271089 5 Li s 131 -9.293479 7 Li s - 53 5.153104 4 H s 33 -5.119209 2 H s - 32 -2.197790 2 H s 52 2.201859 4 H s - 65 -1.976814 5 Li s 123 1.942264 7 Li s - 67 1.871661 5 Li py 125 -1.856153 7 Li py + 73 9.279498 5 Li s 131 -9.296514 7 Li s + 53 5.151936 4 H s 33 -5.118548 2 H s + 32 -2.196128 2 H s 52 2.200174 4 H s + 65 -1.975068 5 Li s 123 1.940691 7 Li s + 67 1.870216 5 Li py 125 -1.854840 7 Li py - Vector 64 Occ=0.000000D+00 E= 2.240254D-01 + Vector 64 Occ=0.000000D+00 E= 2.240280D-01 MO Center= -1.3D-02, -4.1D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.834583 1 Li px 97 0.819058 6 Li pz - 9 -0.775343 1 Li pz 95 -0.761524 6 Li px - 28 0.677843 1 Li dyz 25 -0.654839 1 Li dxy - 116 -0.605498 6 Li dyz 113 0.596916 6 Li dxy - 101 -0.511897 6 Li pz 99 0.504709 6 Li px + 7 0.834670 1 Li px 97 0.819055 6 Li pz + 9 -0.775403 1 Li pz 95 -0.761472 6 Li px + 28 0.677930 1 Li dyz 25 -0.654941 1 Li dxy + 116 -0.605518 6 Li dyz 113 0.596938 6 Li dxy + 101 -0.512057 6 Li pz 99 0.504840 6 Li px - Vector 65 Occ=0.000000D+00 E= 2.277441D-01 + Vector 65 Occ=0.000000D+00 E= 2.277406D-01 MO Center= -3.8D-02, -5.0D-01, -3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.431552 1 Li s 102 -13.320388 6 Li s - 149 -3.424230 8 H s 42 3.382315 3 H s - 94 3.297525 6 Li s 6 -3.217144 1 Li s - 95 -2.429144 6 Li px 7 -2.348851 1 Li px - 97 -2.352655 6 Li pz 9 -2.312669 1 Li pz + 14 13.424393 1 Li s 102 -13.316664 6 Li s + 149 -3.423759 8 H s 42 3.382406 3 H s + 94 3.297709 6 Li s 6 -3.216404 1 Li s + 95 -2.429352 6 Li px 7 -2.348448 1 Li px + 97 -2.352802 6 Li pz 9 -2.312220 1 Li pz - Vector 66 Occ=0.000000D+00 E= 2.411232D-01 + Vector 66 Occ=0.000000D+00 E= 2.411398D-01 MO Center= 1.2D-02, 3.0D-01, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -10.981414 5 Li s 131 -10.944818 7 Li s - 102 10.827160 6 Li s 14 10.728678 1 Li s - 65 6.325304 5 Li s 123 6.339208 7 Li s - 69 5.901433 5 Li s 127 5.919023 7 Li s - 43 -4.883397 3 H s 150 -4.554408 8 H s + 73 -10.987594 5 Li s 131 -10.951778 7 Li s + 102 10.840793 6 Li s 14 10.727974 1 Li s + 65 6.325747 5 Li s 123 6.340602 7 Li s + 69 5.902170 5 Li s 127 5.919537 7 Li s + 43 -4.884045 3 H s 150 -4.555345 8 H s - Vector 67 Occ=0.000000D+00 E= 2.447695D-01 - MO Center= -3.3D-03, -2.2D-01, 6.4D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.447809D-01 + MO Center= -3.2D-03, -2.2D-01, 6.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.727174 7 Li s 73 11.366084 5 Li s - 33 -4.856676 2 H s 53 4.879588 4 H s - 52 2.813970 4 H s 32 -2.744565 2 H s - 123 2.582880 7 Li s 65 -2.424362 5 Li s - 125 -2.210097 7 Li py 67 2.177739 5 Li py + 131 -11.732705 7 Li s 73 11.380818 5 Li s + 33 -4.860856 2 H s 53 4.883282 4 H s + 52 2.815131 4 H s 32 -2.745613 2 H s + 123 2.581180 7 Li s 65 -2.424982 5 Li s + 125 -2.209249 7 Li py 67 2.177674 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.590344D-01 - MO Center= 3.0D-03, -3.9D-01, 8.3D-03, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.590255D-01 + MO Center= 3.2D-03, -3.9D-01, 8.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.036508 1 Li s 98 8.020463 6 Li s - 69 -7.826458 5 Li s 127 -7.808287 7 Li s - 14 -7.259363 1 Li s 32 -7.086619 2 H s - 52 -7.014219 4 H s 131 6.277416 7 Li s - 73 6.183379 5 Li s 102 -5.313581 6 Li s + 10 8.036707 1 Li s 98 8.019385 6 Li s + 69 -7.828181 5 Li s 127 -7.809733 7 Li s + 14 -7.255905 1 Li s 32 -7.086194 2 H s + 52 -7.013892 4 H s 131 6.284861 7 Li s + 73 6.192047 5 Li s 102 -5.333149 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.676065D-01 - MO Center= -4.2D-03, -9.6D-01, -7.7D-03, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.676052D-01 + MO Center= -4.3D-03, -9.6D-01, -7.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -38.143920 6 Li s 14 37.886365 1 Li s - 94 9.858063 6 Li s 6 -9.716309 1 Li s - 7 -6.448211 1 Li px 95 -6.463620 6 Li px - 9 -6.351558 1 Li pz 97 -6.319680 6 Li pz - 15 4.016758 1 Li px 17 3.960467 1 Li pz + 102 -38.134280 6 Li s 14 37.877559 1 Li s + 94 9.858799 6 Li s 6 -9.718074 1 Li s + 7 -6.449359 1 Li px 95 -6.464108 6 Li px + 9 -6.352604 1 Li pz 97 -6.320143 6 Li pz + 15 4.015302 1 Li px 17 3.958930 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.789628D-01 - MO Center= 1.5D-02, 4.9D-01, -6.7D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.789781D-01 + MO Center= 1.5D-02, 4.9D-01, -6.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.314179 5 Li s 131 -15.335889 7 Li s - 69 3.972381 5 Li s 127 -3.979510 7 Li s - 97 -2.466071 6 Li pz 95 2.404183 6 Li px - 9 -2.376406 1 Li pz 7 2.360073 1 Li px - 66 2.043209 5 Li px 126 -2.051954 7 Li pz + 73 15.319831 5 Li s 131 -15.340059 7 Li s + 69 3.973040 5 Li s 127 -3.982837 7 Li s + 97 -2.465126 6 Li pz 95 2.403363 6 Li px + 9 -2.375548 1 Li pz 7 2.359127 1 Li px + 66 2.042820 5 Li px 126 -2.051161 7 Li pz - Vector 71 Occ=0.000000D+00 E= 2.822084D-01 - MO Center= -6.1D-03, -3.0D-04, -2.8D-04, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.822204D-01 + MO Center= -6.1D-03, -1.5D-04, -2.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.966783 7 Li s 69 9.916882 5 Li s - 10 -4.509738 1 Li s 43 -4.485255 3 H s - 98 -4.387799 6 Li s 150 -4.130751 8 H s - 33 -3.077393 2 H s 53 -3.073342 4 H s - 65 2.612621 5 Li s 123 2.587560 7 Li s + 69 9.917783 5 Li s 127 9.966608 7 Li s + 10 -4.509891 1 Li s 43 -4.484681 3 H s + 98 -4.387385 6 Li s 150 -4.130606 8 H s + 33 -3.078434 2 H s 53 -3.073726 4 H s + 65 2.611266 5 Li s 123 2.586187 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.866380D-01 + Vector 72 Occ=0.000000D+00 E= 2.866332D-01 MO Center= 6.5D-03, -5.0D-01, 2.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.112046 1 Li dxx 29 -1.108818 1 Li dzz - 112 1.064267 6 Li dxx 117 -1.061369 6 Li dzz - 131 -0.609450 7 Li s 73 0.536640 5 Li s - 9 -0.513369 1 Li pz 7 0.475804 1 Li px - 130 0.475918 7 Li pz 70 -0.407246 5 Li px + 24 1.111941 1 Li dxx 29 -1.108699 1 Li dzz + 112 1.064202 6 Li dxx 117 -1.061282 6 Li dzz + 131 -0.610198 7 Li s 73 0.537328 5 Li s + 9 -0.513120 1 Li pz 7 0.475516 1 Li px + 130 0.476248 7 Li pz 70 -0.407285 5 Li px - Vector 73 Occ=0.000000D+00 E= 3.014982D-01 + Vector 73 Occ=0.000000D+00 E= 3.015081D-01 MO Center= 4.8D-03, 4.2D-01, -2.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.086411 7 Li s 73 11.019243 5 Li s - 65 -3.863064 5 Li s 123 3.825840 7 Li s - 125 -3.703645 7 Li py 67 3.679868 5 Li py - 69 -3.335784 5 Li s 66 3.250797 5 Li px - 126 -3.257678 7 Li pz 127 3.258509 7 Li s + 131 -11.095618 7 Li s 73 11.030803 5 Li s + 65 -3.864343 5 Li s 123 3.826964 7 Li s + 125 -3.705098 7 Li py 67 3.681276 5 Li py + 69 -3.333270 5 Li s 66 3.251722 5 Li px + 126 -3.258531 7 Li pz 127 3.256948 7 Li s - Vector 74 Occ=0.000000D+00 E= 3.084434D-01 + Vector 74 Occ=0.000000D+00 E= 3.084480D-01 MO Center= -2.5D-02, 1.5D-01, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.304946 1 Li s 73 -5.486636 5 Li s - 131 -5.500857 7 Li s 102 4.354876 6 Li s - 123 4.261156 7 Li s 65 4.228602 5 Li s - 127 3.334978 7 Li s 69 3.300212 5 Li s - 8 -3.207797 1 Li py 96 -3.186945 6 Li py + 14 6.308053 1 Li s 73 -5.492437 5 Li s + 131 -5.504357 7 Li s 102 4.360924 6 Li s + 123 4.262005 7 Li s 65 4.229713 5 Li s + 127 3.338916 7 Li s 69 3.303888 5 Li s + 8 -3.208645 1 Li py 96 -3.188088 6 Li py - Vector 75 Occ=0.000000D+00 E= 3.180143D-01 - MO Center= 3.4D-02, 2.0D-01, 3.7D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.180121D-01 + MO Center= 3.3D-02, 2.0D-01, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.297410 6 Li s 14 17.626526 1 Li s - 94 4.163267 6 Li s 6 -3.769326 1 Li s - 43 -3.465634 3 H s 150 3.417063 8 H s - 95 -3.115291 6 Li px 97 -3.047434 6 Li pz - 7 -2.969407 1 Li px 98 2.944190 6 Li s + 102 -18.284946 6 Li s 14 17.612347 1 Li s + 94 4.162006 6 Li s 6 -3.768540 1 Li s + 43 -3.465864 3 H s 150 3.417346 8 H s + 95 -3.114561 6 Li px 97 -3.046702 6 Li pz + 7 -2.968754 1 Li px 98 2.943654 6 Li s - Vector 76 Occ=0.000000D+00 E= 3.433786D-01 - MO Center= 2.2D-02, -3.2D-02, 2.8D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.433796D-01 + MO Center= 2.2D-02, -3.3D-02, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.521103 6 Li s 10 10.028620 1 Li s - 102 9.373142 6 Li s 14 -7.597406 1 Li s - 149 4.567450 8 H s 42 -3.369183 3 H s - 96 -2.819051 6 Li py 8 2.425118 1 Li py - 11 2.251045 1 Li px 13 2.208784 1 Li pz + 98 -10.521957 6 Li s 10 10.031142 1 Li s + 102 9.373276 6 Li s 14 -7.597150 1 Li s + 149 4.567430 8 H s 42 -3.369556 3 H s + 96 -2.819029 6 Li py 8 2.425888 1 Li py + 11 2.251502 1 Li px 13 2.209335 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.513999D-01 + Vector 77 Occ=0.000000D+00 E= 3.514117D-01 MO Center= -5.2D-02, 2.9D-01, -3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.892622 1 Li s 73 -9.550545 5 Li s - 131 -9.489340 7 Li s 102 8.753896 6 Li s - 42 5.652572 3 H s 149 4.585783 8 H s - 10 -3.535672 1 Li s 65 -2.508692 5 Li s - 69 2.507402 5 Li s 127 2.512035 7 Li s + 14 10.897939 1 Li s 73 -9.556801 5 Li s + 131 -9.493366 7 Li s 102 8.759434 6 Li s + 42 5.653733 3 H s 149 4.587689 8 H s + 10 -3.532828 1 Li s 65 -2.510167 5 Li s + 69 2.501323 5 Li s 123 -2.498681 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.540716D-01 + Vector 78 Occ=0.000000D+00 E= 3.540819D-01 MO Center= 6.1D-02, 7.1D-01, -8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.542635 4 H s 32 7.403205 2 H s - 67 -3.912417 5 Li py 125 3.497045 7 Li py - 123 -3.147149 7 Li s 73 -3.066028 5 Li s - 65 3.005068 5 Li s 131 2.712824 7 Li s - 127 -1.723561 7 Li s 84 1.515799 5 Li dxy + 52 -7.543072 4 H s 32 7.404453 2 H s + 67 -3.912819 5 Li py 125 3.498026 7 Li py + 123 -3.147429 7 Li s 73 -3.071864 5 Li s + 65 3.005070 5 Li s 131 2.715933 7 Li s + 127 -1.722193 7 Li s 84 1.515685 5 Li dxy - Vector 79 Occ=0.000000D+00 E= 3.568967D-01 + Vector 79 Occ=0.000000D+00 E= 3.568998D-01 MO Center= -6.9D-02, 7.9D-01, 8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.691289 7 Li s 69 -9.637299 5 Li s - 43 9.054053 3 H s 150 8.340172 8 H s - 10 4.067739 1 Li s 125 -3.863795 7 Li py - 67 -3.492080 5 Li py 98 3.320433 6 Li s - 42 2.812576 3 H s 102 2.818298 6 Li s + 127 -9.694882 7 Li s 69 -9.640971 5 Li s + 43 9.056296 3 H s 150 8.342366 8 H s + 10 4.069621 1 Li s 125 -3.862500 7 Li py + 67 -3.492018 5 Li py 98 3.321277 6 Li s + 149 2.825390 8 H s 42 2.810689 3 H s - Vector 80 Occ=0.000000D+00 E= 3.577927D-01 + Vector 80 Occ=0.000000D+00 E= 3.577991D-01 MO Center= -4.6D-03, -2.8D-01, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.104240 6 Li pz 7 2.995352 1 Li px - 9 -2.984389 1 Li pz 95 -2.931092 6 Li px - 124 -2.525926 7 Li px 66 2.352641 5 Li px - 13 1.815437 1 Li pz 101 -1.792034 6 Li pz - 126 -1.688465 7 Li pz 11 -1.668010 1 Li px + 97 3.104739 6 Li pz 7 2.995611 1 Li px + 9 -2.984745 1 Li pz 95 -2.931826 6 Li px + 124 -2.524411 7 Li px 66 2.351227 5 Li px + 13 1.815562 1 Li pz 101 -1.792298 6 Li pz + 126 -1.690368 7 Li pz 11 -1.668737 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.668387D-01 + Vector 81 Occ=0.000000D+00 E= 3.668484D-01 MO Center= 2.5D-02, -4.5D-01, 5.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.255800 6 Li s 14 9.397870 1 Li s - 96 3.885098 6 Li py 8 -3.861672 1 Li py - 12 2.483162 1 Li py 100 -2.375102 6 Li py - 68 -2.350815 5 Li pz 66 -2.337579 5 Li px - 124 -2.325488 7 Li px 126 -2.211107 7 Li pz + 102 -10.256502 6 Li s 14 9.398590 1 Li s + 96 3.885124 6 Li py 8 -3.861724 1 Li py + 12 2.483379 1 Li py 100 -2.375329 6 Li py + 68 -2.350781 5 Li pz 66 -2.337557 5 Li px + 124 -2.325630 7 Li px 126 -2.211266 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.783992D-01 + Vector 82 Occ=0.000000D+00 E= 3.784118D-01 MO Center= 1.2D-02, -3.6D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.806575 7 Li s 73 7.724193 5 Li s - 69 -4.835784 5 Li s 127 4.754433 7 Li s - 65 -2.907243 5 Li s 123 2.873881 7 Li s - 68 -1.803775 5 Li pz 126 -1.808676 7 Li pz - 66 1.779202 5 Li px 124 1.709193 7 Li px + 131 -7.811594 7 Li s 73 7.730888 5 Li s + 69 -4.835580 5 Li s 127 4.755533 7 Li s + 65 -2.907593 5 Li s 123 2.874503 7 Li s + 68 -1.803684 5 Li pz 126 -1.808973 7 Li pz + 66 1.779221 5 Li px 124 1.709360 7 Li px - Vector 83 Occ=0.000000D+00 E= 4.002511D-01 + Vector 83 Occ=0.000000D+00 E= 4.002562D-01 MO Center= -1.0D-02, -1.6D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.825623 6 Li s 14 4.486856 1 Li s - 73 -4.416526 5 Li s 69 4.390743 5 Li s - 127 4.352655 7 Li s 131 -4.313607 7 Li s - 98 -3.680822 6 Li s 10 -3.549812 1 Li s - 94 -2.717763 6 Li s 6 -2.653904 1 Li s + 102 4.827518 6 Li s 14 4.488993 1 Li s + 73 -4.418410 5 Li s 69 4.390360 5 Li s + 127 4.352129 7 Li s 131 -4.315531 7 Li s + 98 -3.681946 6 Li s 10 -3.550647 1 Li s + 94 -2.717973 6 Li s 6 -2.653983 1 Li s - Vector 84 Occ=0.000000D+00 E= 4.134794D-01 - MO Center= -3.8D-02, -8.3D-01, -1.1D-02, r^2= 9.0D+00 + Vector 84 Occ=0.000000D+00 E= 4.134909D-01 + MO Center= -3.8D-02, -8.3D-01, -1.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.151245 1 Li s 73 -5.624172 5 Li s - 131 -5.338375 7 Li s 102 4.946922 6 Li s - 33 4.542349 2 H s 53 4.395603 4 H s - 32 -4.181739 2 H s 52 -3.765315 4 H s - 98 -3.305733 6 Li s 10 -2.503400 1 Li s + 14 6.152191 1 Li s 73 -5.627327 5 Li s + 131 -5.340563 7 Li s 102 4.951142 6 Li s + 33 4.542305 2 H s 53 4.396129 4 H s + 32 -4.180872 2 H s 52 -3.766090 4 H s + 98 -3.304001 6 Li s 10 -2.498965 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.189978D-01 - MO Center= 6.9D-03, -4.6D-01, -4.2D-04, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.189977D-01 + MO Center= 6.9D-03, -4.6D-01, -5.3D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.093054 6 Li s 14 12.912371 1 Li s - 10 9.636966 1 Li s 98 -9.680604 6 Li s - 11 2.165645 1 Li px 99 2.125300 6 Li px - 13 2.056134 1 Li pz 101 1.999138 6 Li pz - 112 1.913874 6 Li dxx 24 -1.826749 1 Li dxx + 102 -13.090429 6 Li s 14 12.907972 1 Li s + 10 9.639608 1 Li s 98 -9.681143 6 Li s + 11 2.166604 1 Li px 99 2.125821 6 Li px + 13 2.056311 1 Li pz 101 1.998905 6 Li pz + 112 1.914200 6 Li dxx 24 -1.827539 1 Li dxx - Vector 86 Occ=0.000000D+00 E= 4.202599D-01 - MO Center= 2.5D-02, -1.1D-01, -2.0D-04, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 4.202519D-01 + MO Center= 2.5D-02, -1.1D-01, -1.9D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.735980 7 Li s 73 6.383486 5 Li s - 52 -5.812824 4 H s 32 5.575834 2 H s - 53 3.009658 4 H s 33 -2.771381 2 H s - 127 2.679647 7 Li s 69 -2.611150 5 Li s - 9 -2.220277 1 Li pz 97 -2.196627 6 Li pz + 131 -6.739405 7 Li s 73 6.390721 5 Li s + 52 -5.812877 4 H s 32 5.577042 2 H s + 53 3.009147 4 H s 33 -2.772853 2 H s + 127 2.679416 7 Li s 69 -2.609162 5 Li s + 9 -2.221500 1 Li pz 97 -2.197950 6 Li pz - Vector 87 Occ=0.000000D+00 E= 4.261218D-01 + Vector 87 Occ=0.000000D+00 E= 4.261258D-01 MO Center= 1.1D-02, 2.9D-01, -3.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.808744 5 Li px 68 1.730050 5 Li pz - 126 -1.717927 7 Li pz 124 -1.703325 7 Li px - 87 -1.240289 5 Li dyz 142 1.233387 7 Li dxy - 116 1.196683 6 Li dyz 113 -1.175552 6 Li dxy - 28 -1.132444 1 Li dyz 25 1.119581 1 Li dxy + 66 1.808759 5 Li px 68 1.730219 5 Li pz + 126 -1.718145 7 Li pz 124 -1.703676 7 Li px + 87 -1.240196 5 Li dyz 142 1.233355 7 Li dxy + 116 1.196659 6 Li dyz 113 -1.175423 6 Li dxy + 28 -1.132728 1 Li dyz 25 1.119969 1 Li dxy - Vector 88 Occ=0.000000D+00 E= 4.401476D-01 + Vector 88 Occ=0.000000D+00 E= 4.401467D-01 MO Center= -3.8D-03, 3.0D-01, 4.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -5.792253 8 H s 42 5.686321 3 H s - 10 5.086621 1 Li s 98 -4.608091 6 Li s - 102 -3.043349 6 Li s 14 2.729517 1 Li s - 6 2.206805 1 Li s 94 -2.119489 6 Li s - 126 1.896495 7 Li pz 66 1.862123 5 Li px + 149 -5.792730 8 H s 42 5.686750 3 H s + 10 5.084928 1 Li s 98 -4.605732 6 Li s + 102 -3.037504 6 Li s 14 2.722109 1 Li s + 6 2.206378 1 Li s 94 -2.119015 6 Li s + 126 1.896306 7 Li pz 66 1.861957 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.538172D-01 - MO Center= 4.6D-03, 4.8D-01, -9.2D-03, r^2= 9.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.538160D-01 + MO Center= 4.8D-03, 4.8D-01, -9.3D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.218485 7 Li s 69 7.169778 5 Li s - 10 -4.593338 1 Li s 98 -4.534670 6 Li s - 150 -3.334883 8 H s 43 -3.286848 3 H s - 14 2.088104 1 Li s 131 -2.086504 7 Li s - 73 -1.986490 5 Li s 86 -1.964459 5 Li dyy + 127 7.219999 7 Li s 69 7.171753 5 Li s + 10 -4.593344 1 Li s 98 -4.535861 6 Li s + 150 -3.335756 8 H s 43 -3.287902 3 H s + 14 2.090552 1 Li s 131 -2.088808 7 Li s + 73 -1.987261 5 Li s 86 -1.965136 5 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.598206D-01 - MO Center= -1.0D-02, -1.2D-01, 6.7D-03, r^2= 8.6D+00 + Vector 90 Occ=0.000000D+00 E= 4.598157D-01 + MO Center= -1.0D-02, -1.2D-01, 6.8D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.320675 4 H s 32 7.240939 2 H s - 125 3.042224 7 Li py 67 -3.025823 5 Li py - 73 -3.040360 5 Li s 131 2.892688 7 Li s - 33 2.829645 2 H s 53 -2.769639 4 H s - 144 -2.288158 7 Li dyy 86 2.241764 5 Li dyy + 52 -7.319588 4 H s 32 7.239759 2 H s + 73 -3.044639 5 Li s 125 3.043158 7 Li py + 67 -3.026516 5 Li py 131 2.893813 7 Li s + 33 2.830456 2 H s 53 -2.770167 4 H s + 144 -2.288896 7 Li dyy 86 2.242054 5 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.695775D-01 - MO Center= -6.3D-03, -4.7D-01, 7.0D-05, r^2= 8.7D+00 + Vector 91 Occ=0.000000D+00 E= 4.695724D-01 + MO Center= -6.4D-03, -4.7D-01, 6.5D-05, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.339348 1 Li s 32 -4.300214 2 H s - 33 4.300708 2 H s 53 4.302914 4 H s - 102 4.316159 6 Li s 52 -4.218139 4 H s - 73 -4.181554 5 Li s 131 -4.167140 7 Li s - 127 -3.221822 7 Li s 69 -3.201879 5 Li s + 14 4.345996 1 Li s 32 -4.301637 2 H s + 33 4.301169 2 H s 53 4.303506 4 H s + 102 4.321338 6 Li s 52 -4.219135 4 H s + 73 -4.188271 5 Li s 131 -4.172192 7 Li s + 127 -3.221125 7 Li s 69 -3.201471 5 Li s - Vector 92 Occ=0.000000D+00 E= 4.768313D-01 - MO Center= -6.8D-02, -3.7D-01, -9.6D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.768284D-01 + MO Center= -6.7D-02, -3.7D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.907813 1 Li px 9 -3.925055 1 Li pz - 97 3.596051 6 Li pz 95 -3.519792 6 Li px - 25 2.501282 1 Li dxy 28 -2.433693 1 Li dyz - 116 2.339252 6 Li dyz 113 -2.226509 6 Li dxy - 66 2.074937 5 Li px 126 -1.919894 7 Li pz + 7 3.907255 1 Li px 9 -3.924599 1 Li pz + 97 3.596685 6 Li pz 95 -3.520506 6 Li px + 25 2.500789 1 Li dxy 28 -2.433177 1 Li dyz + 116 2.339825 6 Li dyz 113 -2.227043 6 Li dxy + 66 2.074551 5 Li px 126 -1.919464 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.829965D-01 + Vector 93 Occ=0.000000D+00 E= 4.830033D-01 MO Center= 7.5D-02, -2.8D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.050932 7 Li s 73 3.993746 5 Li s - 69 -3.458441 5 Li s 127 3.302288 7 Li s - 67 -3.098959 5 Li py 125 3.031597 7 Li py - 97 2.657774 6 Li pz 95 -2.524613 6 Li px - 116 2.512134 6 Li dyz 123 -2.374734 7 Li s + 131 -4.057758 7 Li s 73 4.001661 5 Li s + 69 -3.458097 5 Li s 127 3.302782 7 Li s + 67 -3.097775 5 Li py 125 3.030588 7 Li py + 97 2.656732 6 Li pz 95 -2.523391 6 Li px + 116 2.511968 6 Li dyz 123 -2.373742 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.847485D-01 + Vector 94 Occ=0.000000D+00 E= 4.847498D-01 MO Center= -4.6D-02, -4.5D-02, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.114219 3 H s 96 -4.095830 6 Li py - 8 4.063738 1 Li py 98 4.036180 6 Li s - 150 -3.896579 8 H s 10 -3.688739 1 Li s - 102 2.953897 6 Li s 14 -2.835381 1 Li s - 115 -2.331417 6 Li dyy 27 2.240935 1 Li dyy + 43 4.113506 3 H s 96 -4.096136 6 Li py + 8 4.063966 1 Li py 98 4.034646 6 Li s + 150 -3.895596 8 H s 10 -3.686821 1 Li s + 102 2.955372 6 Li s 14 -2.834811 1 Li s + 115 -2.331167 6 Li dyy 27 2.240565 1 Li dyy - Vector 95 Occ=0.000000D+00 E= 5.088552D-01 + Vector 95 Occ=0.000000D+00 E= 5.088524D-01 MO Center= 7.9D-03, 2.9D-01, 1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 7.096399 3 H s 149 6.815270 8 H s - 125 -2.960866 7 Li py 67 -2.924101 5 Li py - 32 2.660764 2 H s 52 2.628837 4 H s - 68 -2.404823 5 Li pz 124 -2.363725 7 Li px - 126 2.322879 7 Li pz 66 2.262094 5 Li px + 42 7.096386 3 H s 149 6.815371 8 H s + 125 -2.961155 7 Li py 67 -2.924525 5 Li py + 32 2.659648 2 H s 52 2.627705 4 H s + 68 -2.404678 5 Li pz 124 -2.363607 7 Li px + 126 2.322639 7 Li pz 66 2.261820 5 Li px + + Vector 96 Occ=0.000000D+00 E= 5.389778D-01 + MO Center= 2.1D-02, 3.7D-01, 2.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.770382 1 Li s 102 -5.708080 6 Li s + 42 -4.971930 3 H s 149 4.828141 8 H s + 94 -3.768932 6 Li s 6 3.673424 1 Li s + 150 -3.664946 8 H s 43 3.608453 3 H s + 95 2.631891 6 Li px 114 -2.614837 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 5.631765D-01 + MO Center= 2.3D-03, 1.1D-01, 5.7D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.181080 6 Li s 73 -7.740528 5 Li s + 131 -7.763821 7 Li s 14 7.212760 1 Li s + 123 6.069290 7 Li s 65 5.996355 5 Li s + 126 -5.299097 7 Li pz 68 5.241683 5 Li pz + 66 -5.186580 5 Li px 124 5.180077 7 Li px + + Vector 98 Occ=0.000000D+00 E= 6.057743D-01 + MO Center= -4.0D-02, -8.1D-01, -4.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.979178 1 Li s 102 -30.526310 6 Li s + 6 -8.477273 1 Li s 94 8.306344 6 Li s + 7 -7.385625 1 Li px 9 -7.266381 1 Li pz + 95 -7.105984 6 Li px 97 -6.962246 6 Li pz + 26 -3.832887 1 Li dxz 114 3.658797 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.138985D-01 + MO Center= 9.0D-03, 6.1D-01, 9.9D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.796785 7 Li s 73 15.672688 5 Li s + 126 -5.163712 7 Li pz 66 5.042866 5 Li px + 68 -4.977169 5 Li pz 124 4.894275 7 Li px + 67 4.432509 5 Li py 125 -4.418215 7 Li py + 85 3.386347 5 Li dxz 143 -3.396599 7 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.906957D-01 + MO Center= 1.8D-02, 3.1D-01, 2.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.408147 6 Li s 73 -5.599405 5 Li s + 131 -5.587819 7 Li s 14 5.210029 1 Li s + 123 3.956317 7 Li s 65 3.931614 5 Li s + 32 3.679517 2 H s 52 3.645583 4 H s + 42 -2.598999 3 H s 149 -2.389551 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.782998D-01 + MO Center= 4.1D-01, -2.6D-02, -4.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.397054 6 Li s 14 3.270488 1 Li s + 10 -1.634539 1 Li s 98 1.583817 6 Li s + 149 -1.325852 8 H s 42 1.188839 3 H s + 96 1.140275 6 Li py 9 -1.092741 1 Li pz + 8 -1.087208 1 Li py 95 -0.945921 6 Li px + + Vector 102 Occ=0.000000D+00 E= 8.788614D-01 + MO Center= -3.9D-01, -8.8D-02, 4.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.816038 6 Li s 14 3.649215 1 Li s + 10 -1.857389 1 Li s 98 1.767625 6 Li s + 149 -1.499577 8 H s 42 1.354047 3 H s + 96 1.285993 6 Li py 8 -1.229852 1 Li py + 115 1.051239 6 Li dyy 7 -1.041789 1 Li px + + Vector 103 Occ=0.000000D+00 E= 8.842596D-01 + MO Center= 6.9D-03, 1.7D-01, 1.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845799 2 H s 52 -1.803435 4 H s + 67 -1.519096 5 Li py 125 1.524929 7 Li py + 33 -1.338123 2 H s 53 1.327364 4 H s + 127 1.105653 7 Li s 86 1.076297 5 Li dyy + 144 -1.062436 7 Li dyy 69 -0.983066 5 Li s + + Vector 104 Occ=0.000000D+00 E= 9.001776D-01 + MO Center= 4.1D-02, 2.4D-01, -3.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.401803 7 Li s 69 5.281051 5 Li s + 52 3.224666 4 H s 98 -3.203459 6 Li s + 6 -3.063436 1 Li s 94 -3.025580 6 Li s + 10 -2.988452 1 Li s 43 -2.722388 3 H s + 150 -2.438952 8 H s 32 1.939222 2 H s + + Vector 105 Occ=0.000000D+00 E= 9.020429D-01 + MO Center= -3.2D-02, -3.9D-01, 2.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.207449 2 H s 52 -5.672874 4 H s + 125 1.675955 7 Li py 33 -1.655264 2 H s + 67 -1.599869 5 Li py 53 1.508169 4 H s + 69 1.156265 5 Li s 66 -0.969055 5 Li px + 117 0.942422 6 Li dzz 9 -0.921132 1 Li pz + + Vector 106 Occ=0.000000D+00 E= 9.279237D-01 + MO Center= -1.2D-03, 1.8D-01, -1.4D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.845776 1 Li px 9 -0.833197 1 Li pz + 29 -0.834790 1 Li dzz 24 0.827685 1 Li dxx + 117 -0.803508 6 Li dzz 97 0.791463 6 Li pz + 112 0.780358 6 Li dxx 95 -0.765420 6 Li px + 156 -0.480465 8 H pz 47 -0.475105 3 H px + + Vector 107 Occ=0.000000D+00 E= 9.852026D-01 + MO Center= -9.3D-03, 1.6D-01, -1.5D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.292386 1 Li s 94 3.950110 6 Li s + 102 3.712677 6 Li s 149 3.562913 8 H s + 42 3.138847 3 H s 73 -2.863932 5 Li s + 131 -2.820491 7 Li s 14 2.321090 1 Li s + 33 1.883302 2 H s 53 1.840437 4 H s + + Vector 108 Occ=0.000000D+00 E= 1.010807D+00 + MO Center= 9.8D-03, 4.5D-01, 1.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.160154 1 Li s 102 -10.541313 6 Li s + 42 3.575210 3 H s 149 -2.394741 8 H s + 96 1.621319 6 Li py 43 -1.579360 3 H s + 98 -1.561397 6 Li s 94 1.524354 6 Li s + 8 -1.482758 1 Li py 7 -1.469129 1 Li px + + Vector 109 Occ=0.000000D+00 E= 1.019132D+00 + MO Center= -5.5D-02, -1.3D-01, 7.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -2.744153 7 Li s 65 2.525445 5 Li s + 102 -2.293877 6 Li s 149 -2.301303 8 H s + 53 2.025123 4 H s 69 -1.786500 5 Li s + 52 -1.539823 4 H s 42 -1.426530 3 H s + 150 1.343442 8 H s 94 1.170601 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.019947D+00 + MO Center= 6.8D-02, 2.8D-01, -5.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.422578 7 Li s 32 -2.714211 2 H s + 52 2.397909 4 H s 65 -2.232860 5 Li s + 69 -2.065636 5 Li s 33 1.876628 2 H s + 143 -1.346129 7 Li dxz 85 1.213562 5 Li dxz + 102 -1.171549 6 Li s 149 -1.100468 8 H s + + Vector 111 Occ=0.000000D+00 E= 1.092562D+00 + MO Center= -8.4D-03, -2.6D-01, -9.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.363767 5 Li s 123 2.338108 7 Li s + 69 1.552258 5 Li s 127 1.541346 7 Li s + 43 -0.931322 3 H s 108 -0.906237 6 Li dxz + 20 -0.892494 1 Li dxz 150 -0.895841 8 H s + 83 -0.802642 5 Li dxx 146 -0.796044 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.125458D+00 + MO Center= -1.2D-02, -4.5D-01, -5.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.768691 1 Li dyz 19 0.750038 1 Li dxy + 110 0.750138 6 Li dyz 107 -0.743876 6 Li dxy + 28 0.586095 1 Li dyz 116 -0.584354 6 Li dyz + 25 -0.573158 1 Li dxy 113 0.568545 6 Li dxy + 136 -0.541093 7 Li dxy 81 0.530205 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.157453D+00 + MO Center= -3.6D-02, 1.8D-02, -3.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.858114 5 Li s 123 -4.828733 7 Li s + 32 4.635793 2 H s 52 4.617169 4 H s + 42 2.944664 3 H s 149 2.661595 8 H s + 127 1.985368 7 Li s 69 1.960975 5 Li s + 10 -1.779625 1 Li s 102 1.670309 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.177270D+00 + MO Center= 3.9D-02, 4.2D-01, 2.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.332784 1 Li s 94 -2.243496 6 Li s + 98 -2.064027 6 Li s 10 1.903032 1 Li s + 149 1.641781 8 H s 42 -1.352529 3 H s + 43 -1.136976 3 H s 150 1.045985 8 H s + 78 0.795414 5 Li dxy 139 0.781025 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.212149D+00 + MO Center= 7.1D-02, 2.7D-02, -5.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.846685 5 Li s 123 -4.341223 7 Li s + 73 -3.416175 5 Li s 14 2.380290 1 Li s + 6 -2.177085 1 Li s 33 2.134772 2 H s + 69 2.007097 5 Li s 94 -1.964040 6 Li s + 102 1.919034 6 Li s 127 -1.681870 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.212723D+00 + MO Center= -2.7D-02, 2.0D-02, 7.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.836009 7 Li s 131 -3.689740 7 Li s + 65 -3.157714 5 Li s 14 3.001988 1 Li s + 6 -2.841400 1 Li s 102 2.527422 6 Li s + 94 -2.508091 6 Li s 53 2.316816 4 H s + 98 -1.897284 6 Li s 73 -1.761044 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.223799D+00 + MO Center= -3.8D-02, 4.7D-01, -4.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.526248 6 Li s 10 2.375117 1 Li s + 148 1.763586 8 H s 41 -1.629103 3 H s + 98 -1.550577 6 Li s 42 -1.495796 3 H s + 94 1.330791 6 Li s 47 -0.937795 3 H px + 49 -0.929597 3 H pz 14 0.896683 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.238019D+00 + MO Center= -5.8D-03, 3.6D-01, 1.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.855202 7 Li s 73 2.773495 5 Li s + 52 -2.228111 4 H s 32 2.122351 2 H s + 123 2.009215 7 Li s 65 -1.993795 5 Li s + 126 -1.311043 7 Li pz 68 -1.295888 5 Li pz + 69 -1.301830 5 Li s 66 1.288623 5 Li px + + Vector 119 Occ=0.000000D+00 E= 1.265955D+00 + MO Center= 1.1D-02, -5.2D-01, -3.3D-04, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.017917 6 Li s 6 5.834047 1 Li s + 98 -4.133699 6 Li s 10 4.084137 1 Li s + 96 -1.486438 6 Li py 8 1.365818 1 Li py + 112 1.256666 6 Li dxx 117 1.254453 6 Li dzz + 27 -1.226114 1 Li dyy 29 -1.213354 1 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.276288D+00 + MO Center= 2.1D-03, 5.6D-01, 1.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.362671 7 Li s 69 5.316947 5 Li s + 14 4.657858 1 Li s 131 -4.536035 7 Li s + 73 -4.504349 5 Li s 102 4.493273 6 Li s + 123 3.877167 7 Li s 65 3.839822 5 Li s + 98 -3.382698 6 Li s 10 -3.359958 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.286863D+00 + MO Center= 8.0D-03, -2.3D-02, 9.6D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.426777 1 Li pz 97 1.414997 6 Li pz + 95 -1.405548 6 Li px 7 1.364144 1 Li px + 113 -1.170682 6 Li dxy 116 1.173823 6 Li dyz + 28 -1.132781 1 Li dyz 25 1.087650 1 Li dxy + 142 0.990209 7 Li dxy 124 -0.985190 7 Li px + + Vector 122 Occ=0.000000D+00 E= 1.342250D+00 + MO Center= -4.9D-04, -4.0D-01, -2.1D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.702412 2 H s 53 2.694584 4 H s + 32 -2.363976 2 H s 52 -2.360013 4 H s + 94 2.106877 6 Li s 6 2.089834 1 Li s + 42 -1.530134 3 H s 149 -1.474432 8 H s + 43 -1.202105 3 H s 150 -1.196982 8 H s + + Vector 123 Occ=0.000000D+00 E= 1.379894D+00 + MO Center= 2.6D-03, -4.0D-01, -2.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.683671 1 Li s 94 -2.673447 6 Li s + 14 -1.506835 1 Li s 102 1.451514 6 Li s + 10 1.074443 1 Li s 98 -1.047798 6 Li s + 148 0.708249 8 H s 41 -0.695659 3 H s + 21 -0.678117 1 Li dyy 109 0.674645 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.384871D+00 + MO Center= -2.3D-02, -6.3D-01, 5.6D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.705672 1 Li dzz 106 0.703919 6 Li dxx + 18 0.687775 1 Li dxx 111 -0.678407 6 Li dzz + 37 -0.595978 2 H px 39 -0.579330 2 H pz + 57 0.576398 4 H px 59 0.559610 4 H pz + 9 -0.347507 1 Li pz 7 0.337508 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.401180D+00 + MO Center= -1.2D-02, -2.5D-01, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.343947 7 Li s 65 2.311323 5 Li s + 73 1.378692 5 Li s 131 -1.356447 7 Li s + 33 -1.214307 2 H s 53 1.209383 4 H s + 69 -1.094562 5 Li s 127 1.087527 7 Li s + 38 0.783221 2 H py 58 -0.785151 4 H py + + Vector 126 Occ=0.000000D+00 E= 1.407564D+00 + MO Center= -1.5D-02, -8.9D-01, -2.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.657179 1 Li s 94 -6.664786 6 Li s + 115 2.241742 6 Li dyy 27 -2.219286 1 Li dyy + 98 -2.115690 6 Li s 10 2.057095 1 Li s + 114 -1.765530 6 Li dxz 26 1.722409 1 Li dxz + 97 1.398399 6 Li pz 95 1.382599 6 Li px + + Vector 127 Occ=0.000000D+00 E= 1.443757D+00 + MO Center= -6.8D-03, 4.2D-02, 6.4D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.288935 5 Li s 123 2.278750 7 Li s + 6 -1.876457 1 Li s 94 -1.735094 6 Li s + 14 0.928208 1 Li s 131 -0.931493 7 Li s + 73 -0.858150 5 Li s 102 0.848536 6 Li s + 32 0.843722 2 H s 52 0.828425 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.470876D+00 + MO Center= 1.0D-01, 6.9D-01, 1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.559818 5 Li s 131 -1.551423 7 Li s + 135 0.757835 7 Li dxx 82 -0.744175 5 Li dzz + 156 -0.719379 8 H pz 123 -0.713464 7 Li s + 47 -0.686306 3 H px 154 0.689007 8 H px + 49 0.676961 3 H pz 65 0.674486 5 Li s + + Vector 129 Occ=0.000000D+00 E= 1.477939D+00 + MO Center= -9.0D-02, -5.7D-01, -1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.758374 5 Li s 131 -5.758923 7 Li s + 65 2.786017 5 Li s 123 -2.790377 7 Li s + 33 -1.738191 2 H s 53 1.742777 4 H s + 86 -1.696773 5 Li dyy 144 1.688970 7 Li dyy + 88 -1.519382 5 Li dzz 141 1.505235 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.536251D+00 + MO Center= -6.0D-03, -2.5D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.498956 6 Li s 6 4.460417 1 Li s + 65 3.401954 5 Li s 123 3.345853 7 Li s + 14 -2.777443 1 Li s 102 -2.781274 6 Li s + 73 2.724795 5 Li s 131 2.680953 7 Li s + 69 -2.080785 5 Li s 127 -2.089133 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.558346D+00 + MO Center= 2.8D-02, 1.1D+00, 3.6D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.366556 6 Li s 14 7.256431 1 Li s + 41 -4.021448 3 H s 148 4.002809 8 H s + 43 2.955302 3 H s 150 -2.878592 8 H s + 42 -2.637744 3 H s 149 2.646572 8 H s + 154 -2.394865 8 H px 47 -2.365340 3 H px + + Vector 132 Occ=0.000000D+00 E= 1.613018D+00 + MO Center= 3.3D-03, 8.3D-01, 1.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.295560 5 Li s 123 -3.248270 7 Li s + 131 -3.254510 7 Li s 65 2.946817 5 Li s + 144 1.819499 7 Li dyy 86 -1.699214 5 Li dyy + 146 1.664403 7 Li dzz 141 1.641804 7 Li dxx + 83 -1.533950 5 Li dxx 88 -1.527187 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.624737D+00 + MO Center= -2.6D-03, -4.1D-02, -1.9D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.855010 1 Li s 94 12.661352 6 Li s + 65 11.123634 5 Li s 123 11.019113 7 Li s + 24 -4.880487 1 Li dxx 29 -4.869351 1 Li dzz + 112 -4.783425 6 Li dxx 117 -4.766802 6 Li dzz + 86 -4.576494 5 Li dyy 144 -4.522699 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.689276D+00 + MO Center= 1.3D-02, 6.9D-01, 6.1D-03, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.237641 5 Li s 123 -15.189162 7 Li s + 86 -6.308343 5 Li dyy 144 6.280499 7 Li dyy + 83 -6.104235 5 Li dxx 88 -6.089827 5 Li dzz + 146 6.097694 7 Li dzz 141 6.054957 7 Li dxx + 73 3.911899 5 Li s 131 -3.921817 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.744441D+00 + MO Center= 2.9D-02, -1.9D-01, 4.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.334385 6 Li s 6 11.578990 1 Li s + 123 -8.870898 7 Li s 65 -8.770181 5 Li s + 115 -5.577897 6 Li dyy 112 -5.415549 6 Li dxx + 117 -5.410454 6 Li dzz 27 -5.173764 1 Li dyy + 24 -5.060644 1 Li dxx 29 -5.068780 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.752441D+00 + MO Center= -5.5D-02, -1.1D+00, -5.8D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.320747 1 Li s 102 -19.099746 6 Li s + 6 13.257010 1 Li s 94 -12.735078 6 Li s + 24 -6.794411 1 Li dxx 29 -6.775031 1 Li dzz + 112 6.527691 6 Li dxx 117 6.503023 6 Li dzz + 27 -6.147883 1 Li dyy 115 5.925265 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.584912D+00 + MO Center= 6.2D-02, -4.2D-01, -8.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.619752 4 H s 32 2.313649 2 H s + 51 -2.177059 4 H s 31 -1.965633 2 H s + 131 1.516928 7 Li s 102 -1.490297 6 Li s + 14 -1.404003 1 Li s 73 1.340645 5 Li s + 53 -1.186829 4 H s 50 1.151993 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.602616D+00 + MO Center= -8.3D-02, -7.2D-01, 5.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.345498 2 H s 52 -3.114972 4 H s + 31 -2.385830 2 H s 51 2.194912 4 H s + 73 1.695983 5 Li s 131 -1.585619 7 Li s + 30 1.234915 2 H s 50 -1.133995 4 H s + 33 -0.974610 2 H s 53 0.872182 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.700637D+00 + MO Center= 4.1D-02, 1.3D+00, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.196410 8 H s 41 4.146047 3 H s + 149 2.610945 8 H s 42 -2.569703 3 H s + 6 -1.737825 1 Li s 94 1.698250 6 Li s + 147 1.208159 8 H s 150 -1.211372 8 H s + 40 -1.168288 3 H s 43 1.140056 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.866147D+00 + MO Center= 1.5D-02, 9.2D-01, 2.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.931281 6 Li s 42 -1.809244 3 H s + 14 1.790283 1 Li s 73 -1.764670 5 Li s + 131 -1.765875 7 Li s 41 1.633442 3 H s + 149 -1.640157 8 H s 148 1.467359 8 H s + 33 1.041826 2 H s 40 -1.045102 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.483023D+00 + MO Center= 3.0D-02, 1.1D+00, 3.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.923239 5 Li s 127 1.930064 7 Li s + 43 -1.396507 3 H s 14 1.377047 1 Li s + 150 -1.317429 8 H s 131 -1.284298 7 Li s + 73 -1.263358 5 Li s 102 1.136870 6 Li s + 98 -1.111950 6 Li s 10 -1.096304 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.505350D+00 + MO Center= 5.7D-01, -8.2D-01, -6.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.852588 4 H px 56 0.844911 4 H pz + 57 -0.795375 4 H px 59 -0.789125 4 H pz + 6 -0.644293 1 Li s 97 -0.646243 6 Li pz + 7 -0.628755 1 Li px 94 0.630143 6 Li s + 9 0.597678 1 Li pz 95 0.596875 6 Li px + + Vector 143 Occ=0.000000D+00 E= 3.505749D+00 + MO Center= -6.0D-01, -8.2D-01, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.746386 1 Li s 94 -1.740413 6 Li s + 98 0.908167 6 Li s 10 -0.865015 1 Li s + 34 -0.856012 2 H px 36 -0.836864 2 H pz + 37 0.801985 2 H px 39 0.782857 2 H pz + 115 0.630376 6 Li dyy 27 -0.624911 1 Li dyy + + Vector 144 Occ=0.000000D+00 E= 3.530490D+00 + MO Center= -2.2D-02, -8.3D-01, -1.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.751572 5 Li s 123 -1.759235 7 Li s + 38 0.792597 2 H py 58 -0.790468 4 H py + 35 -0.784083 2 H py 55 0.781732 4 H py + 73 -0.529532 5 Li s 141 0.523191 7 Li dxx + 88 -0.517330 5 Li dzz 146 0.518197 7 Li dzz + + Vector 145 Occ=0.000000D+00 E= 3.569218D+00 + MO Center= -8.1D-03, -7.4D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.133321 1 Li s 94 1.091828 6 Li s + 65 -1.044196 5 Li s 123 -1.020482 7 Li s + 58 0.815544 4 H py 10 -0.809649 1 Li s + 38 0.804446 2 H py 127 0.797186 7 Li s + 69 0.792374 5 Li s 42 -0.785107 3 H s + + Vector 146 Occ=0.000000D+00 E= 3.675622D+00 + MO Center= -8.8D-03, -7.8D-01, -2.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.935206 4 H s 32 1.912332 2 H s + 65 1.511575 5 Li s 123 -1.512423 7 Li s + 53 0.626802 4 H s 33 -0.621159 2 H s + 56 0.574306 4 H pz 59 -0.566212 4 H pz + 34 -0.560199 2 H px 37 0.552242 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.798529D+00 + MO Center= -1.8D-02, -5.5D-01, -6.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.461450 2 H s 52 2.442522 4 H s + 33 -0.904707 2 H s 53 -0.897061 4 H s + 94 -0.751093 6 Li s 59 0.707514 4 H pz + 37 0.701299 2 H px 95 0.694648 6 Li px + 39 -0.685957 2 H pz 97 0.680248 6 Li pz + + Vector 148 Occ=0.000000D+00 E= 4.148573D+00 + MO Center= 5.6D-02, 1.1D+00, 6.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.085786 6 Li s 14 3.945116 1 Li s + 94 2.168120 6 Li s 6 -2.066933 1 Li s + 149 -1.230971 8 H s 42 1.136433 3 H s + 152 -0.903707 8 H py 45 0.848523 3 H py + 155 0.836290 8 H py 96 0.824998 6 Li py + + Vector 149 Occ=0.000000D+00 E= 4.187089D+00 + MO Center= 5.9D-02, 1.4D+00, 6.5D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.708424 8 H pz 154 0.701384 8 H px + 153 0.692208 8 H pz 151 -0.681463 8 H px + 49 0.671088 3 H pz 47 -0.657121 3 H px + 46 -0.645290 3 H pz 44 0.636276 3 H px + 68 -0.202040 5 Li pz 124 0.189971 7 Li px + + Vector 150 Occ=0.000000D+00 E= 4.236099D+00 + MO Center= 5.0D-03, 1.4D+00, 2.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.432898 5 Li s 123 -1.329278 7 Li s + 131 1.081399 7 Li s 73 -0.785729 5 Li s + 47 -0.730823 3 H px 49 0.725472 3 H pz + 46 -0.712834 3 H pz 44 0.706917 3 H px + 156 0.681972 8 H pz 153 -0.675046 8 H pz + + Vector 151 Occ=0.000000D+00 E= 4.238490D+00 + MO Center= 1.5D-02, 1.2D+00, 1.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.447075 6 Li s 14 2.354535 1 Li s + 73 -2.340482 5 Li s 42 2.201487 3 H s + 131 -2.196379 7 Li s 149 2.113491 8 H s + 32 1.709275 2 H s 52 1.710035 4 H s + 95 0.986092 6 Li px 9 -0.975918 1 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.336798D+00 + MO Center= 1.2D-02, -9.0D-02, -3.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.535087 5 Li s 123 2.476840 7 Li s + 6 -1.821761 1 Li s 94 -1.762312 6 Li s + 60 -0.841337 5 Li s 1 0.830456 1 Li s + 89 0.813582 6 Li s 118 -0.808612 7 Li s + 2 -0.796365 1 Li s 61 0.797134 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.370202D+00 + MO Center= -1.7D-02, 8.4D-01, 4.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.266906 7 Li s 65 3.183533 5 Li s + 118 1.157255 7 Li s 60 -1.129436 5 Li s + 119 -0.998950 7 Li s 61 0.972503 5 Li s + 138 0.734243 7 Li dyy 127 0.725743 7 Li s + 80 -0.720650 5 Li dyy 69 -0.707130 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.407797D+00 + MO Center= -3.6D-01, -7.2D-01, -3.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.468990 1 Li s 94 -2.145261 6 Li s + 102 1.873921 6 Li s 14 -1.629522 1 Li s + 10 -1.406052 1 Li s 1 -1.305292 1 Li s + 2 1.204603 1 Li s 98 1.139508 6 Li s + 89 0.832402 6 Li s 90 -0.834191 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.416076D+00 + MO Center= 3.5D-01, -1.5D-01, 3.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.006743 6 Li s 65 2.462486 5 Li s + 123 2.446582 7 Li s 6 1.344444 1 Li s + 89 -1.095404 6 Li s 14 1.017242 1 Li s + 90 0.918417 6 Li s 98 -0.881897 6 Li s + 106 -0.784267 6 Li dxx 111 -0.783594 6 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.407748D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.941285 6 Li s 14 2.908686 1 Li s + 42 -1.492426 3 H s 149 1.479825 8 H s + 41 -1.208103 3 H s 148 1.211919 8 H s + 43 1.078394 3 H s 150 -1.067624 8 H s + 154 -0.986031 8 H px 47 -0.981026 3 H px alpha - beta orbital overlaps @@ -2388,37 +3883,37 @@ task dft frequencies numerical alpha 11 12 13 14 15 16 17 18 19 20 beta 12 10 13 14 15 16 17 18 19 20 - overlap 0.986 0.974 0.928 0.944 0.930 0.976 0.923 0.985 0.986 0.978 + overlap 0.986 0.974 0.928 0.944 0.931 0.976 0.923 0.985 0.984 0.979 alpha 21 22 23 24 25 26 27 28 29 30 beta 23 21 24 22 25 26 27 28 30 29 - overlap 0.844 0.976 0.931 0.927 0.957 0.947 0.950 0.986 0.888 0.984 + overlap 0.833 0.907 0.867 0.917 0.956 0.946 0.950 0.986 0.888 0.984 alpha 31 32 33 34 35 36 37 38 39 40 beta 35 31 32 36 33 39 34 37 38 40 - overlap 0.888 0.941 0.853 0.816 0.680 0.927 0.930 0.889 0.931 0.865 + overlap 0.887 0.941 0.853 0.780 0.649 0.926 0.929 0.887 0.930 0.865 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 46 47 48 50 57 - overlap 0.974 0.988 0.975 0.899 0.964 0.973 0.814 0.806 0.943 0.721 + overlap 0.974 0.988 0.975 0.899 0.964 0.973 0.812 0.804 0.943 0.721 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 51 52 53 55 54 56 58 59 60 - overlap 0.972 0.980 0.968 0.760 0.966 0.975 0.986 0.985 0.985 0.990 + overlap 0.972 0.980 0.968 0.761 0.962 0.970 0.986 0.985 0.985 0.990 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 68 69 70 - overlap 0.995 0.989 0.987 0.973 0.970 0.993 0.992 0.988 0.995 0.977 + overlap 0.995 0.989 0.987 0.972 0.970 0.993 0.992 0.988 0.995 0.977 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 75 74 76 77 78 80 81 - overlap 0.987 0.996 0.988 0.901 0.908 0.959 0.770 0.993 0.970 0.951 + overlap 0.987 0.996 0.988 0.901 0.909 0.960 0.770 0.993 0.970 0.951 alpha 81 82 83 84 85 86 87 88 89 90 @@ -2428,42 +3923,42 @@ task dft frequencies numerical alpha 91 92 93 94 95 96 97 98 99 100 beta 90 91 92 93 96 95 97 98 99 100 - overlap 0.990 0.980 0.998 0.979 0.767 0.998 0.990 0.974 0.998 0.979 + overlap 0.990 0.980 0.998 0.979 0.766 0.998 0.990 0.974 0.998 0.979 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.705 0.739 0.907 0.944 0.912 0.927 0.922 0.965 0.886 0.856 + overlap 0.725 0.761 0.907 0.944 0.912 0.927 0.922 0.965 0.883 0.853 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.993 0.999 0.978 0.847 0.806 0.741 0.754 0.999 0.984 0.981 + overlap 0.993 0.999 0.978 0.846 0.805 0.761 0.776 0.999 0.984 0.981 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 126 128 127 129 - overlap 0.999 0.998 0.842 0.981 0.996 0.689 0.689 0.962 0.997 0.981 + overlap 0.999 0.998 0.842 0.981 0.996 0.688 0.689 0.962 0.997 0.981 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 135 136 139 137 138 140 - overlap 0.998 0.992 0.999 0.996 0.959 0.958 0.985 0.914 0.999 0.884 + overlap 0.998 0.992 0.999 0.996 0.962 0.961 0.985 0.914 0.999 0.884 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 143 142 144 145 146 149 147 148 150 - overlap 0.902 0.799 0.801 1.000 0.980 0.997 0.987 0.696 0.960 0.987 + overlap 0.902 0.803 0.804 1.000 0.980 0.997 0.988 0.696 0.960 0.987 alpha 151 152 153 154 155 156 beta 151 156 152 153 154 155 - overlap 0.707 0.957 0.997 0.994 0.926 0.968 + overlap 0.707 0.957 0.997 0.994 0.926 0.969 -------------------------- Expectation value of S2: -------------------------- - = 0.7533 (Exact = 0.7500) + = 0.7534 (Exact = 0.7500) center of mass @@ -2483,18 +3978,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.000822 -0.016877 0.017699 -0.000000 - 1 0 1 0 0.340536 -0.759040 1.099576 0.000000 - 1 0 0 1 -0.002028 -0.024681 0.022653 0.000000 + 1 1 0 0 0.000782 -0.016926 0.017708 -0.000000 + 1 0 1 0 0.340239 -0.759522 1.099761 0.000000 + 1 0 0 1 -0.002060 -0.024727 0.022667 0.000000 - 2 2 0 0 -4.041176 -32.769848 -26.392667 55.121339 - 2 1 1 0 0.046030 -0.252331 -0.339728 0.638089 - 2 1 0 1 -1.898417 7.982962 10.360624 -20.242003 - 2 0 2 0 -6.121132 -33.307547 -27.454421 54.640836 - 2 0 1 1 0.000004 -0.176252 -0.247500 0.423756 - 2 0 0 2 -3.943214 -33.091725 -26.768591 55.917103 + 2 2 0 0 -4.040400 -32.769552 -26.392187 55.121339 + 2 1 1 0 0.045966 -0.252389 -0.339734 0.638089 + 2 1 0 1 -1.898275 7.983652 10.360075 -20.242003 + 2 0 2 0 -6.121694 -33.307836 -27.454695 54.640836 + 2 0 1 1 -0.000118 -0.176329 -0.247544 0.423756 + 2 0 0 2 -3.942398 -33.091403 -26.768098 55.917103 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 18.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -2510,28 +4066,249 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.723553 -1.858226 -1.704551 0.004809 0.004658 0.004845 - 2 h -1.724988 -1.545656 1.684152 0.004438 0.004181 -0.004272 - 3 h -0.560370 2.577460 -0.538265 -0.005598 -0.004630 -0.005558 - 4 h 1.666513 -1.523627 -1.757413 -0.004114 0.004285 0.004446 - 5 li 2.314755 1.592110 -2.303566 -0.005014 -0.004128 0.004792 - 6 li 1.651748 -1.972723 1.621578 -0.004789 0.005004 -0.004511 - 7 li -2.266332 1.567805 2.359176 0.004931 -0.004012 -0.005169 - 8 h 0.688991 2.504926 0.693614 0.005335 -0.005358 0.005426 + 1 li -1.723553 -1.858226 -1.704551 0.004803 0.004663 0.004841 + 2 h -1.724988 -1.545656 1.684152 0.004432 0.004180 -0.004267 + 3 h -0.560370 2.577460 -0.538265 -0.005601 -0.004639 -0.005561 + 4 h 1.666513 -1.523627 -1.757413 -0.004107 0.004283 0.004438 + 5 li 2.314755 1.592110 -2.303566 -0.005014 -0.004124 0.004791 + 6 li 1.651748 -1.972723 1.621578 -0.004783 0.005009 -0.004503 + 7 li -2.266332 1.567805 2.359176 0.004933 -0.004007 -0.005171 + 8 h 0.688991 2.504926 0.693614 0.005338 -0.005365 0.005431 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.06 | + | CPU | 0.00 | 0.46 | ---------------------------------------- - | WALL | 0.01 | 7.10 | + | WALL | 0.00 | 0.65 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -31.95097332 0.0D+00 0.00560 0.00479 0.00000 0.00000 47.6 +@ 0 -31.95096704 0.0D+00 0.00364 0.00078 0.00000 0.00000 8.0 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.80084 -0.00215 + 2 Stretch 1 4 1.80288 -0.00214 + 3 Stretch 1 5 2.82858 -0.00364 + 4 Stretch 1 6 2.50837 -0.00286 + 5 Stretch 1 7 2.82732 -0.00364 + 6 Stretch 2 6 1.80143 -0.00215 + 7 Stretch 2 7 1.71002 -0.00262 + 8 Stretch 3 5 1.85993 -0.00188 + 9 Stretch 3 7 1.85777 -0.00192 + 10 Stretch 3 8 0.92926 0.00029 + 11 Stretch 4 5 1.70870 -0.00264 + 12 Stretch 4 6 1.80383 -0.00212 + 13 Stretch 5 6 2.82773 -0.00361 + 14 Stretch 5 8 1.86789 -0.00186 + 15 Stretch 6 7 2.82160 -0.00363 + 16 Stretch 7 8 1.86239 -0.00192 + 17 Bend 1 2 6 88.26684 0.00010 + 18 Bend 1 2 7 107.25191 0.00018 + 19 Bend 1 4 5 107.28671 0.00019 + 20 Bend 1 4 6 88.13013 0.00008 + 21 Bend 1 5 3 60.44036 -0.00024 + 22 Bend 1 5 4 37.48759 0.00003 + 23 Bend 1 5 6 52.65033 0.00014 + 24 Bend 1 5 8 73.96664 0.00011 + 25 Bend 1 6 2 45.85684 -0.00005 + 26 Bend 1 6 4 45.91940 -0.00004 + 27 Bend 1 6 5 63.69226 -0.00008 + 28 Bend 1 6 7 63.75493 -0.00008 + 29 Bend 1 7 2 37.46561 0.00003 + 30 Bend 1 7 3 60.48304 -0.00023 + 31 Bend 1 7 6 52.72435 0.00015 + 32 Bend 1 7 8 74.06697 0.00013 + 33 Bend 2 1 4 90.39245 -0.00011 + 34 Bend 2 1 5 93.01641 -0.00003 + 35 Bend 2 1 6 45.87631 -0.00005 + 36 Bend 2 1 7 35.28247 -0.00021 + 37 Bend 2 6 4 90.34316 -0.00012 + 38 Bend 2 6 5 93.03139 -0.00004 + 39 Bend 2 6 7 35.43923 -0.00022 + 40 Bend 2 7 3 91.33430 -0.00014 + 41 Bend 2 7 6 37.64999 0.00003 + 42 Bend 2 7 8 90.97513 -0.00014 + 43 Bend 3 5 4 91.22279 -0.00014 + 44 Bend 3 5 6 73.53684 0.00011 + 45 Bend 3 5 8 28.86844 0.00068 + 46 Bend 3 7 6 73.72329 0.00013 + 47 Bend 3 7 8 28.92980 0.00069 + 48 Bend 3 8 5 75.09086 -0.00036 + 49 Bend 3 8 7 75.25936 -0.00034 + 50 Bend 4 1 5 35.22570 -0.00022 + 51 Bend 4 1 6 45.95047 -0.00003 + 52 Bend 4 1 7 92.86090 -0.00004 + 53 Bend 4 5 6 37.54522 0.00003 + 54 Bend 4 5 8 90.77060 -0.00016 + 55 Bend 4 6 5 35.25750 -0.00023 + 56 Bend 4 6 7 93.02813 -0.00005 + 57 Bend 5 1 6 63.65741 -0.00006 + 58 Bend 5 1 7 75.40830 0.00025 + 59 Bend 5 3 7 137.00357 -0.00051 + 60 Bend 5 3 8 76.04070 -0.00032 + 61 Bend 5 4 6 107.19728 0.00020 + 62 Bend 5 6 7 75.51132 0.00025 + 63 Bend 5 8 7 136.03342 -0.00055 + 64 Bend 6 1 7 63.52072 -0.00007 + 65 Bend 6 2 7 106.91078 0.00019 + 66 Bend 6 5 8 59.44681 -0.00026 + 67 Bend 6 7 8 59.62211 -0.00024 + 68 Bend 7 3 8 75.81084 -0.00035 + 69 Torsion 1 2 6 4 12.76958 0.00012 + 70 Torsion 1 2 6 5 47.94345 -0.00012 + 71 Torsion 1 2 6 7 107.51285 0.00024 + 72 Torsion 1 2 7 3 -32.80035 0.00022 + 73 Torsion 1 2 7 6 -93.51522 -0.00024 + 74 Torsion 1 2 7 8 -61.73397 -0.00047 + 75 Torsion 1 4 5 3 33.00477 -0.00022 + 76 Torsion 1 4 5 6 93.47122 0.00022 + 77 Torsion 1 4 5 8 61.87420 0.00046 + 78 Torsion 1 4 6 2 -12.75585 -0.00012 + 79 Torsion 1 4 6 5 -107.52498 -0.00024 + 80 Torsion 1 4 6 7 -48.11229 0.00011 + 81 Torsion 1 5 3 7 61.34732 0.00044 + 82 Torsion 1 5 3 8 111.78044 -0.00011 + 83 Torsion 1 5 4 6 -93.47122 -0.00022 + 84 Torsion 1 5 6 2 -36.46765 0.00009 + 85 Torsion 1 5 6 4 49.83295 -0.00009 + 86 Torsion 1 5 6 7 -67.55772 0.00018 + 87 Torsion 1 5 8 3 -57.18651 0.00019 + 88 Torsion 1 5 8 7 -8.12955 -0.00035 + 89 Torsion 1 6 2 7 -107.51285 -0.00024 + 90 Torsion 1 6 4 5 107.52498 0.00024 + 91 Torsion 1 6 5 3 65.06536 -0.00037 + 92 Torsion 1 6 5 4 -49.83295 0.00009 + 93 Torsion 1 6 5 8 92.69601 0.00028 + 94 Torsion 1 6 7 2 49.72917 -0.00010 + 95 Torsion 1 6 7 3 -64.99007 0.00038 + 96 Torsion 1 6 7 8 -92.65208 -0.00029 + 97 Torsion 1 7 2 6 93.51522 0.00024 + 98 Torsion 1 7 3 5 -61.34967 -0.00044 + 99 Torsion 1 7 3 8 -111.85262 0.00010 + 100 Torsion 1 7 6 2 -49.72917 0.00010 + 101 Torsion 1 7 6 4 36.60218 -0.00007 + 102 Torsion 1 7 6 5 67.48294 -0.00019 + 103 Torsion 1 7 8 3 57.13468 -0.00020 + 104 Torsion 1 7 8 5 8.12908 0.00035 + 105 Torsion 2 1 4 5 -94.67666 -0.00013 + 106 Torsion 2 1 4 6 12.76019 0.00012 + 107 Torsion 2 1 5 3 -54.83598 -0.00034 + 108 Torsion 2 1 5 4 86.40305 -0.00018 + 109 Torsion 2 1 5 6 36.48103 -0.00009 + 110 Torsion 2 1 5 8 -27.02995 0.00031 + 111 Torsion 2 1 6 4 -162.08042 0.00019 + 112 Torsion 2 1 6 5 -124.19681 -0.00010 + 113 Torsion 2 1 6 7 -38.06244 0.00027 + 114 Torsion 2 1 7 3 141.51278 0.00016 + 115 Torsion 2 1 7 6 50.01364 -0.00011 + 116 Torsion 2 1 7 8 113.67850 -0.00050 + 117 Torsion 2 6 1 4 162.08042 -0.00019 + 118 Torsion 2 6 1 5 124.19681 0.00010 + 119 Torsion 2 6 1 7 38.06244 -0.00027 + 120 Torsion 2 6 4 5 94.76914 0.00012 + 121 Torsion 2 6 5 3 28.59771 -0.00028 + 122 Torsion 2 6 5 4 -86.30060 0.00018 + 123 Torsion 2 6 5 8 56.22836 0.00037 + 124 Torsion 2 6 7 3 -114.71924 0.00048 + 125 Torsion 2 6 7 8 -142.38125 -0.00018 + 126 Torsion 2 7 1 4 -86.63176 0.00017 + 127 Torsion 2 7 1 5 -117.51945 0.00028 + 128 Torsion 2 7 1 6 -50.01364 0.00011 + 129 Torsion 2 7 3 5 -39.09879 -0.00051 + 130 Torsion 2 7 3 8 -89.60174 0.00003 + 131 Torsion 2 7 6 4 86.33135 -0.00018 + 132 Torsion 2 7 6 5 117.21211 -0.00029 + 133 Torsion 2 7 8 3 90.99405 -0.00003 + 134 Torsion 2 7 8 5 41.98845 0.00053 + 135 Torsion 3 5 1 4 -141.23903 -0.00016 + 136 Torsion 3 5 1 6 -91.31701 -0.00025 + 137 Torsion 3 5 1 7 -23.97448 -0.00044 + 138 Torsion 3 5 4 6 -60.46645 -0.00043 + 139 Torsion 3 5 6 4 114.89831 -0.00047 + 140 Torsion 3 5 6 7 -2.49236 -0.00019 + 141 Torsion 3 5 8 7 49.05696 -0.00055 + 142 Torsion 3 7 1 4 54.88101 0.00034 + 143 Torsion 3 7 1 5 23.99333 0.00044 + 144 Torsion 3 7 1 6 91.49914 0.00027 + 145 Torsion 3 7 2 6 60.71487 0.00046 + 146 Torsion 3 7 6 4 -28.38789 0.00030 + 147 Torsion 3 7 6 5 2.49287 0.00019 + 148 Torsion 3 7 8 5 -49.00560 0.00055 + 149 Torsion 3 8 5 4 -91.13498 0.00002 + 150 Torsion 3 8 5 6 -112.89752 0.00010 + 151 Torsion 3 8 7 6 112.88932 -0.00011 + 152 Torsion 4 1 2 6 -12.77647 -0.00012 + 153 Torsion 4 1 2 7 94.40075 0.00012 + 154 Torsion 4 1 5 6 -49.92202 0.00010 + 155 Torsion 4 1 5 8 -113.43300 0.00050 + 156 Torsion 4 1 6 5 37.88362 -0.00028 + 157 Torsion 4 1 6 7 124.01799 0.00008 + 158 Torsion 4 1 7 6 -36.61813 0.00007 + 159 Torsion 4 1 7 8 27.04673 -0.00033 + 160 Torsion 4 5 1 6 49.92202 -0.00010 + 161 Torsion 4 5 1 7 117.26455 -0.00028 + 162 Torsion 4 5 3 7 38.94498 0.00051 + 163 Torsion 4 5 3 8 89.37809 -0.00004 + 164 Torsion 4 5 6 7 -117.39067 0.00028 + 165 Torsion 4 5 8 7 -42.07802 -0.00053 + 166 Torsion 4 6 1 5 -37.88362 0.00028 + 167 Torsion 4 6 1 7 -124.01799 -0.00008 + 168 Torsion 4 6 2 7 -94.74326 -0.00012 + 169 Torsion 4 6 5 8 142.52896 0.00018 + 170 Torsion 4 6 7 8 -56.04990 -0.00036 + 171 Torsion 5 1 2 6 -47.92346 0.00011 + 172 Torsion 5 1 2 7 59.25376 0.00035 + 173 Torsion 5 1 4 6 107.43686 0.00025 + 174 Torsion 5 1 6 7 86.13437 0.00037 + 175 Torsion 5 1 7 6 -67.50581 0.00017 + 176 Torsion 5 1 7 8 -3.84095 -0.00022 + 177 Torsion 5 3 7 6 -5.38707 -0.00034 + 178 Torsion 5 3 7 8 50.50295 -0.00054 + 179 Torsion 5 3 8 7 -147.16321 0.00012 + 180 Torsion 5 4 1 6 -107.43686 -0.00025 + 181 Torsion 5 4 1 7 -59.46324 -0.00035 + 182 Torsion 5 4 6 7 59.41270 0.00035 + 183 Torsion 5 6 1 7 -86.13437 -0.00037 + 184 Torsion 5 6 2 7 -59.56940 -0.00036 + 185 Torsion 5 6 7 8 -25.16913 -0.00047 + 186 Torsion 5 8 3 7 147.16321 -0.00012 + 187 Torsion 5 8 7 6 63.88372 0.00044 + 188 Torsion 6 1 2 7 107.17722 0.00024 + 189 Torsion 6 1 5 8 -63.51098 0.00040 + 190 Torsion 6 1 7 8 63.66486 -0.00039 + 191 Torsion 6 2 1 7 -107.17722 -0.00024 + 192 Torsion 6 2 7 8 31.78125 -0.00024 + 193 Torsion 6 4 1 7 47.97361 -0.00010 + 194 Torsion 6 4 5 8 -31.59702 0.00024 + 195 Torsion 6 5 1 7 67.34253 -0.00018 + 196 Torsion 6 5 3 7 5.38052 0.00034 + 197 Torsion 6 5 3 8 55.81364 -0.00021 + 198 Torsion 6 5 8 7 -63.84056 -0.00044 + 199 Torsion 6 7 3 8 -55.89002 0.00020 + 200 Torsion 7 1 5 8 3.83156 0.00022 + 201 Torsion 7 3 5 8 -50.43312 0.00055 + 202 Torsion 7 6 5 8 25.13829 0.00046 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -2564,9 +4341,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2575,15 +4352,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 18.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -2591,7 +4368,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2603,1957 +4380,3185 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 46.3 - Time prior to 1st pass: 46.3 + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 14.999979209768 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9519877564 -5.56D+01 2.05D-04 1.75D-04 51.0 - 1.00D-04 1.42D-04 - Grid integrated density: 14.999979221710 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9521204184 -1.33D-04 7.73D-05 2.17D-05 55.6 - 1.49D-05 5.47D-06 - Grid integrated density: 14.999979206887 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9521296103 -9.19D-06 4.60D-05 1.16D-06 60.2 - 1.08D-05 8.83D-07 - Grid integrated density: 14.999979203083 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9521310088 -1.40D-06 2.21D-05 1.63D-07 64.8 - 2.40D-06 8.30D-08 - Grid integrated density: 14.999979200293 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -31.9521311467 -1.38D-07 6.82D-06 1.26D-08 69.3 - 1.15D-06 5.19D-09 + d= 0,ls=0.0,diis 1 -31.9518401990 -5.56D+01 1.52D-04 5.31D-05 8.9 + 9.21D-05 3.87D-05 + d= 0,ls=0.0,diis 2 -31.9518808190 -4.06D-05 4.44D-05 6.42D-06 9.4 + 1.17D-05 2.01D-06 + d= 0,ls=0.0,diis 3 -31.9518836274 -2.81D-06 2.28D-05 4.70D-07 10.0 + 5.76D-06 3.72D-07 + d= 0,ls=0.0,diis 4 -31.9518840879 -4.61D-07 1.37D-05 6.01D-08 10.5 + 1.57D-06 4.57D-08 + d= 0,ls=0.0,diis 5 -31.9518841465 -5.85D-08 4.15D-06 5.03D-09 11.1 + 7.38D-07 1.45D-09 + d= 0,ls=0.0,diis 6 -31.9518841511 -4.63D-09 1.42D-06 1.43D-10 11.6 + 1.30D-07 7.72D-11 + d= 0,ls=0.0,diis 7 -31.9518841514 -2.68D-10 4.91D-07 1.12D-11 12.2 + 7.19D-08 5.80D-12 - Total DFT energy = -31.952131146715 - One electron energy = -86.032830916804 - Coulomb energy = 38.926119555434 - Exchange-Corr. energy = -8.483303540140 - Nuclear repulsion energy = 23.637883754795 + Total DFT energy = -31.951884151356 + One electron energy = -86.021805372826 + Coulomb energy = 38.928186246909 + Exchange-Corr. energy = -8.482525655997 + Nuclear repulsion energy = 23.624260630559 - Numeric. integr. density = 14.999979200293 + Numeric. integr. density = 15.000001356408 - Total iterative time = 23.0s + Total iterative time = 3.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.281526D+00 - MO Center= 9.0D-01, 8.4D-01, -8.9D-01, r^2= 1.5D+00 + Vector 1 Occ=1.000000D+00 E=-2.280638D+00 + MO Center= 9.1D-01, 8.4D-01, -8.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.577341 5 Li s 61 0.372090 5 Li s - 118 0.225864 7 Li s + 60 0.577373 5 Li s 61 0.372102 5 Li s + 118 0.225798 7 Li s 119 0.145763 7 Li s + 73 0.054365 5 Li s 83 -0.052786 5 Li dxx + 86 -0.052660 5 Li dyy 88 -0.052812 5 Li dzz + 65 0.048993 5 Li s 66 0.042551 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.281351D+00 + Vector 2 Occ=1.000000D+00 E=-2.280462D+00 MO Center= -8.8D-01, 8.3D-01, 9.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.577474 7 Li s 119 0.371912 7 Li s - 60 -0.226222 5 Li s + 118 0.577504 7 Li s 119 0.371939 7 Li s + 60 -0.226151 5 Li s 61 -0.145412 5 Li s + 123 0.060577 7 Li s 144 -0.055942 7 Li dyy + 146 -0.053068 7 Li dzz 131 0.052605 7 Li s + 141 -0.052313 7 Li dxx 69 -0.042350 5 Li s - Vector 3 Occ=1.000000D+00 E=-2.264897D+00 - MO Center= -2.1D-01, -1.0D+00, -2.1D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.264282D+00 + MO Center= -2.3D-01, -1.0D+00, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.483224 1 Li s 89 0.387887 6 Li s - 2 0.311071 1 Li s 90 0.250232 6 Li s + 1 0.488014 1 Li s 89 0.381841 6 Li s + 2 0.314195 1 Li s 90 0.246432 6 Li s + 6 0.069197 1 Li s 94 0.064200 6 Li s + 24 -0.047418 1 Li dxx 29 -0.047445 1 Li dzz + 14 0.046743 1 Li s 27 -0.044462 1 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.263900D+00 - MO Center= 1.7D-01, -1.0D+00, 1.7D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.263293D+00 + MO Center= 2.0D-01, -1.0D+00, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.484123 6 Li s 1 -0.389010 1 Li s - 90 0.309173 6 Li s 102 0.303536 6 Li s - 14 -0.301185 1 Li s 2 -0.247906 1 Li s + 89 0.488900 6 Li s 1 -0.382976 1 Li s + 90 0.312303 6 Li s 102 0.299947 6 Li s + 14 -0.297210 1 Li s 2 -0.244052 1 Li s + 98 0.094808 6 Li s 10 -0.087006 1 Li s + 112 -0.051500 6 Li dxx 117 -0.051186 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.757653D-01 - MO Center= 3.2D-02, 1.3D+00, 3.8D-02, r^2= 1.0D+00 + Vector 5 Occ=1.000000D+00 E=-6.718985D-01 + MO Center= 3.1D-02, 1.2D+00, 3.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229820 3 H s 148 0.229579 8 H s - 40 0.187702 3 H s 147 0.187596 8 H s - 42 0.162274 3 H s 149 0.162359 8 H s + 41 0.229599 3 H s 148 0.229369 8 H s + 40 0.186471 3 H s 147 0.186363 8 H s + 42 0.162480 3 H s 149 0.162622 8 H s + 65 0.096874 5 Li s 123 0.096848 7 Li s + 14 0.066233 1 Li s 102 0.066273 6 Li s - Vector 6 Occ=1.000000D+00 E=-4.716111D-01 - MO Center= -1.7D-02, -6.9D-01, -1.4D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.712913D-01 + MO Center= -1.7D-02, -6.8D-01, -1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.235117 2 H s 52 0.234454 4 H s - 6 0.198409 1 Li s 94 0.195842 6 Li s - 31 0.186356 2 H s 51 0.185599 4 H s + 32 0.235461 2 H s 52 0.234792 4 H s + 6 0.197117 1 Li s 94 0.194648 6 Li s + 31 0.186081 2 H s 51 0.185313 4 H s + 30 0.147356 2 H s 50 0.146768 4 H s + 65 0.116788 5 Li s 123 0.117012 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.301932D-01 + Vector 7 Occ=1.000000D+00 E=-4.292792D-01 MO Center= -1.1D-02, -7.5D-01, -2.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.230189 2 H s 52 -0.230948 4 H s - 31 0.203219 2 H s 51 -0.203800 4 H s - 30 0.160445 2 H s 50 -0.160948 4 H s - 65 -0.157769 5 Li s 123 0.157016 7 Li s + 32 0.230461 2 H s 52 -0.231227 4 H s + 31 0.203004 2 H s 51 -0.203590 4 H s + 30 0.160629 2 H s 50 -0.161141 4 H s + 65 -0.158282 5 Li s 123 0.157534 7 Li s + 63 0.067351 5 Li py 121 -0.066911 7 Li py - Vector 8 Occ=1.000000D+00 E=-3.089582D-01 - MO Center= 1.7D-02, 9.3D-01, 2.4D-02, r^2= 4.4D+00 + Vector 8 Occ=1.000000D+00 E=-3.095662D-01 + MO Center= 1.8D-02, 9.3D-01, 2.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.476752 3 H s 149 -0.478179 8 H s - 150 -0.390063 8 H s 43 0.387242 3 H s - 94 -0.208606 6 Li s 6 0.206281 1 Li s - 10 0.198459 1 Li s 98 -0.195146 6 Li s - 41 0.159950 3 H s 148 -0.160374 8 H s + 42 0.475283 3 H s 149 -0.476709 8 H s + 150 -0.384213 8 H s 43 0.381841 3 H s + 94 -0.205336 6 Li s 6 0.203129 1 Li s + 10 0.195312 1 Li s 98 -0.191932 6 Li s + 41 0.163022 3 H s 148 -0.163423 8 H s - Vector 9 Occ=0.000000D+00 E=-1.533069D-01 - MO Center= 1.3D-02, 7.0D-01, 1.7D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.527769D-01 + MO Center= 1.2D-02, 6.9D-01, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.600663 6 Li s 98 0.591475 6 Li s - 14 0.561802 1 Li s 10 0.558354 1 Li s - 73 -0.541146 5 Li s 131 -0.542912 7 Li s - 33 -0.301548 2 H s 53 -0.301690 4 H s - 100 0.209892 6 Li py 12 0.199369 1 Li py + 102 0.599899 6 Li s 98 0.594399 6 Li s + 10 0.563352 1 Li s 14 0.562430 1 Li s + 73 -0.540380 5 Li s 131 -0.542451 7 Li s + 33 -0.297128 2 H s 53 -0.297263 4 H s + 100 0.210391 6 Li py 12 0.200236 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.296715D-01 - MO Center= 2.3D-02, 1.5D+00, 2.2D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.291132D-01 + MO Center= 2.3D-02, 1.5D+00, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.171676 5 Li s 127 -1.173109 7 Li s - 65 0.456254 5 Li s 123 -0.456087 7 Li s - 73 0.351059 5 Li s 131 -0.350135 7 Li s - 33 0.319094 2 H s 53 -0.318046 4 H s - 130 0.157188 7 Li pz 70 -0.154562 5 Li px + 69 1.171013 5 Li s 127 -1.172579 7 Li s + 65 0.452564 5 Li s 123 -0.452537 7 Li s + 73 0.371481 5 Li s 131 -0.370432 7 Li s + 33 0.323171 2 H s 53 -0.321868 4 H s + 130 0.156680 7 Li pz 70 -0.154085 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.184982D-01 - MO Center= 1.4D-02, 2.6D-01, 2.7D-03, r^2= 1.0D+01 + Vector 11 Occ=0.000000D+00 E=-1.178900D-01 + MO Center= 1.5D-02, 2.6D-01, 2.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.258816 7 Li px 66 0.255411 5 Li px - 68 0.252879 5 Li pz 126 -0.250157 7 Li pz - 128 -0.164394 7 Li px 70 0.163254 5 Li px - 72 0.161267 5 Li pz 130 -0.160433 7 Li pz - 9 0.151934 1 Li pz 97 -0.151827 6 Li pz + 124 -0.258144 7 Li px 66 0.254831 5 Li px + 68 0.251801 5 Li pz 126 -0.249181 7 Li pz + 128 -0.165137 7 Li px 70 0.163952 5 Li px + 72 0.161864 5 Li pz 130 -0.160999 7 Li pz + 9 0.151829 1 Li pz 97 -0.151596 6 Li pz - Vector 12 Occ=0.000000D+00 E=-1.170136D-01 - MO Center= 4.4D-02, -2.0D+00, 3.5D-02, r^2= 7.6D+00 + Vector 12 Occ=0.000000D+00 E=-1.168468D-01 + MO Center= 3.9D-02, -2.0D+00, 3.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.425798 5 Li s 127 0.426850 7 Li s - 65 0.308233 5 Li s 123 0.308717 7 Li s - 43 -0.302907 3 H s 33 -0.294157 2 H s - 53 -0.294516 4 H s 102 -0.278548 6 Li s - 14 -0.264059 1 Li s 131 0.228046 7 Li s + 69 0.429228 5 Li s 127 0.429949 7 Li s + 65 0.306855 5 Li s 123 0.307274 7 Li s + 43 -0.290830 3 H s 102 -0.289209 6 Li s + 33 -0.287493 2 H s 53 -0.288025 4 H s + 14 -0.276295 1 Li s 131 0.240813 7 Li s - Vector 13 Occ=0.000000D+00 E=-1.152810D-01 - MO Center= -2.6D-01, -1.0D+00, -2.5D-01, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.152585D-01 + MO Center= -2.4D-01, -1.1D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.272212 1 Li s 150 1.193471 8 H s - 43 -1.186505 3 H s 98 -1.095810 6 Li s - 14 0.475345 1 Li s 149 0.426730 8 H s - 42 -0.411590 3 H s 6 0.400052 1 Li s - 102 -0.354142 6 Li s 94 -0.345278 6 Li s + 10 1.258498 1 Li s 150 1.168076 8 H s + 43 -1.160497 3 H s 98 -1.105031 6 Li s + 14 0.488290 1 Li s 149 0.420271 8 H s + 42 -0.405477 3 H s 6 0.397188 1 Li s + 102 -0.381014 6 Li s 94 -0.348436 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.092209D-01 - MO Center= 1.6D-01, 7.7D-01, 1.7D-01, r^2= 1.1D+01 + Vector 14 Occ=0.000000D+00 E=-1.085879D-01 + MO Center= 1.4D-01, 7.7D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.285267 6 Li s 10 1.128576 1 Li s - 127 -0.772405 7 Li s 69 -0.761916 5 Li s - 131 -0.748531 7 Li s 73 -0.744652 5 Li s - 102 0.738624 6 Li s 14 0.696108 1 Li s - 53 -0.509751 4 H s 33 -0.506825 2 H s + 98 1.275749 6 Li s 10 1.140377 1 Li s + 127 -0.773651 7 Li s 69 -0.762381 5 Li s + 131 -0.756643 7 Li s 73 -0.751459 5 Li s + 102 0.744771 6 Li s 14 0.703127 1 Li s + 53 -0.517967 4 H s 33 -0.514692 2 H s - Vector 15 Occ=0.000000D+00 E=-7.382181D-02 - MO Center= 4.7D-02, 1.3D+00, 1.6D-02, r^2= 2.1D+01 + Vector 15 Occ=0.000000D+00 E=-7.351321D-02 + MO Center= 4.7D-02, 1.3D+00, 1.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.860069 6 Li s 10 0.837769 1 Li s - 127 -0.594769 7 Li s 69 -0.586460 5 Li s - 33 -0.502803 2 H s 53 -0.502859 4 H s - 131 0.409369 7 Li s 73 0.381892 5 Li s - 14 -0.364812 1 Li s 123 -0.320986 7 Li s + 98 0.883816 6 Li s 10 0.860959 1 Li s + 127 -0.613523 7 Li s 69 -0.604719 5 Li s + 33 -0.509595 2 H s 53 -0.509728 4 H s + 131 0.384062 7 Li s 73 0.357631 5 Li s + 14 -0.339164 1 Li s 123 -0.320780 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.663008D-02 - MO Center= -2.8D-02, -7.3D-01, -8.1D-04, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-6.646838D-02 + MO Center= -2.9D-02, -7.6D-01, -1.4D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.210284 7 Li s 73 1.197624 5 Li s - 69 -0.580101 5 Li s 127 0.573123 7 Li s - 133 0.396298 7 Li py 75 -0.393325 5 Li py - 65 -0.364127 5 Li s 123 0.361262 7 Li s - 68 -0.255121 5 Li pz 124 0.249871 7 Li px + 131 -1.208603 7 Li s 73 1.196168 5 Li s + 69 -0.594317 5 Li s 127 0.587434 7 Li s + 133 0.396699 7 Li py 75 -0.393822 5 Li py + 65 -0.360197 5 Li s 123 0.357398 7 Li s + 68 -0.249765 5 Li pz 129 0.248552 7 Li py - Vector 17 Occ=0.000000D+00 E=-6.138495D-02 - MO Center= 2.0D-02, 2.0D+00, 2.9D-02, r^2= 3.3D+01 + Vector 17 Occ=0.000000D+00 E=-6.117519D-02 + MO Center= 2.1D-02, 2.0D+00, 3.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.735997 6 Li s 10 1.711939 1 Li s - 150 0.845467 8 H s 43 -0.818083 3 H s - 94 -0.369202 6 Li s 6 0.366604 1 Li s - 104 0.303554 6 Li py 16 -0.297326 1 Li py - 99 0.297842 6 Li px 101 0.293850 6 Li pz + 98 -1.722722 6 Li s 10 1.699614 1 Li s + 150 0.809543 8 H s 43 -0.783681 3 H s + 94 -0.367091 6 Li s 6 0.364653 1 Li s + 104 0.319966 6 Li py 16 -0.312775 1 Li py + 99 0.293048 6 Li px 101 0.289196 6 Li pz - Vector 18 Occ=0.000000D+00 E=-5.205253D-02 - MO Center= 3.8D-02, 9.5D-01, 4.0D-02, r^2= 6.3D+01 + Vector 18 Occ=0.000000D+00 E=-5.182334D-02 + MO Center= 3.5D-02, 8.8D-01, 3.7D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.969863 5 Li s 131 0.960480 7 Li s - 103 0.392825 6 Li px 15 -0.388922 1 Li px - 105 0.386033 6 Li pz 17 -0.383480 1 Li pz - 104 -0.321979 6 Li py 16 -0.279653 1 Li py - 75 0.226901 5 Li py 133 0.224378 7 Li py + 73 0.982079 5 Li s 131 0.973355 7 Li s + 15 -0.386926 1 Li px 103 0.388444 6 Li px + 17 -0.381675 1 Li pz 105 0.381980 6 Li pz + 104 -0.317765 6 Li py 16 -0.277405 1 Li py + 75 0.213730 5 Li py 134 0.212631 7 Li pz - Vector 19 Occ=0.000000D+00 E=-4.414326D-02 - MO Center= 1.2D-01, 3.6D+00, 2.4D-02, r^2= 5.8D+01 + Vector 19 Occ=0.000000D+00 E=-4.389287D-02 + MO Center= 1.2D-01, 3.6D+00, 2.3D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.667381 5 Li s 131 -8.387586 7 Li s - 75 -1.741292 5 Li py 133 1.679621 7 Li py - 74 -1.666739 5 Li px 134 1.662437 7 Li pz - 76 1.626233 5 Li pz 132 -1.574316 7 Li px - 69 0.917974 5 Li s 127 -0.902457 7 Li s + 73 8.415288 5 Li s 131 -8.159423 7 Li s + 75 -1.686292 5 Li py 74 -1.647777 5 Li px + 134 1.645114 7 Li pz 133 1.628294 7 Li py + 76 1.609099 5 Li pz 132 -1.559833 7 Li px + 69 0.935933 5 Li s 127 -0.919991 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.347185D-02 + Vector 20 Occ=0.000000D+00 E=-4.324578D-02 MO Center= -1.7D-01, -3.3D+00, -1.0D-01, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.475477 1 Li s 131 -13.351077 7 Li s - 73 -12.984959 5 Li s 102 12.604117 6 Li s - 16 2.720926 1 Li py 104 2.683316 6 Li py - 133 1.949589 7 Li py 75 1.903133 5 Li py - 134 1.709300 7 Li pz 74 1.625309 5 Li px + 14 13.054990 1 Li s 131 -12.938425 7 Li s + 73 -12.556645 5 Li s 102 12.193112 6 Li s + 16 2.662510 1 Li py 104 2.623341 6 Li py + 133 1.893866 7 Li py 75 1.846578 5 Li py + 134 1.672802 7 Li pz 74 1.587641 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.170344D-02 - MO Center= -1.3D-01, -3.9D+00, -1.7D-01, r^2= 5.7D+01 + Vector 21 Occ=0.000000D+00 E=-4.160421D-02 + MO Center= -1.2D-01, -3.8D+00, -1.5D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.931567 6 Li s 14 23.442191 1 Li s - 15 3.206353 1 Li px 17 3.215915 1 Li pz - 103 3.098487 6 Li px 105 3.065530 6 Li pz - 104 -2.868074 6 Li py 16 2.488674 1 Li py - 10 1.130190 1 Li s 98 -1.127416 6 Li s + 102 -23.023449 6 Li s 14 22.542943 1 Li s + 15 3.100889 1 Li px 17 3.110805 1 Li pz + 103 3.000023 6 Li px 105 2.967588 6 Li pz + 104 -2.794614 6 Li py 16 2.426848 1 Li py + 10 1.171509 1 Li s 98 -1.171537 6 Li s - Vector 22 Occ=0.000000D+00 E=-3.988439D-02 - MO Center= -4.0D-01, -2.0D+00, -3.9D-01, r^2= 4.4D+01 + Vector 22 Occ=0.000000D+00 E=-3.960480D-02 + MO Center= -4.1D-01, -2.0D+00, -4.0D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.806390 5 Li s 131 -13.705414 7 Li s - 75 -2.579366 5 Li py 133 2.531529 7 Li py - 15 -2.285815 1 Li px 17 2.221150 1 Li pz - 103 -2.150734 6 Li px 105 2.155263 6 Li pz - 76 0.928785 5 Li pz 132 -0.914103 7 Li px + 73 13.526197 5 Li s 131 -13.456231 7 Li s + 75 -2.579600 5 Li py 133 2.540000 7 Li py + 15 -2.274479 1 Li px 17 2.217128 1 Li pz + 103 -2.135555 6 Li px 105 2.137931 6 Li pz + 76 0.883229 5 Li pz 132 -0.871984 7 Li px - Vector 23 Occ=0.000000D+00 E=-3.965043D-02 - MO Center= 3.4D-01, 5.0D-01, 3.5D-01, r^2= 6.7D+01 + Vector 23 Occ=0.000000D+00 E=-3.938515D-02 + MO Center= 3.5D-01, 4.5D-01, 3.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.614187 5 Li s 131 -1.381629 7 Li s - 74 -1.163738 5 Li px 134 1.093721 7 Li pz - 132 0.988679 7 Li px 76 -0.919324 5 Li pz - 105 0.701834 6 Li pz 103 -0.542833 6 Li px - 75 -0.323734 5 Li py 102 -0.194215 6 Li s + 73 1.617499 5 Li s 131 -1.409138 7 Li s + 74 -1.132511 5 Li px 134 1.066807 7 Li pz + 132 0.959650 7 Li px 76 -0.895986 5 Li pz + 105 0.738095 6 Li pz 103 -0.593087 6 Li px + 75 -0.326152 5 Li py 17 -0.212962 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.953827D-02 - MO Center= 1.2D-01, 8.9D-01, 1.3D-01, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.924947D-02 + MO Center= 1.1D-01, 9.2D-01, 1.2D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.619614 6 Li s 131 -2.015246 7 Li s - 73 -1.369908 5 Li s 133 1.284699 7 Li py - 75 1.168699 5 Li py 103 -1.160471 6 Li px - 105 -0.990528 6 Li pz 17 0.825705 1 Li pz - 15 0.799512 1 Li px 14 0.712152 1 Li s + 102 2.493819 6 Li s 131 -1.973088 7 Li s + 73 -1.384109 5 Li s 133 1.275996 7 Li py + 75 1.168342 5 Li py 103 -1.142923 6 Li px + 105 -0.980568 6 Li pz 17 0.837523 1 Li pz + 14 0.820679 1 Li s 15 0.821597 1 Li px - Vector 25 Occ=0.000000D+00 E=-3.408029D-02 - MO Center= 1.3D-02, -7.6D-01, -2.8D-03, r^2= 5.3D+01 + Vector 25 Occ=0.000000D+00 E=-3.391334D-02 + MO Center= 1.3D-02, -7.2D-01, -2.7D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -4.032209 1 Li pz 103 -4.010347 6 Li px - 105 3.961750 6 Li pz 15 3.857090 1 Li px - 74 2.782908 5 Li px 76 2.789481 5 Li pz - 132 -2.760108 7 Li px 134 -2.676494 7 Li pz - 13 -0.698120 1 Li pz 99 -0.685420 6 Li px + 17 -3.983249 1 Li pz 103 -3.958378 6 Li px + 105 3.907047 6 Li pz 15 3.803793 1 Li px + 74 2.760014 5 Li px 76 2.766328 5 Li pz + 132 -2.736631 7 Li px 134 -2.657224 7 Li pz + 13 -0.705716 1 Li pz 99 -0.692274 6 Li px - Vector 26 Occ=0.000000D+00 E=-3.318180D-02 - MO Center= -1.1D-01, -3.5D-01, -8.0D-02, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-3.298626D-02 + MO Center= -8.3D-02, -3.6D-01, -5.5D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.106008 6 Li s 14 -10.737730 1 Li s - 16 4.789366 1 Li py 104 -4.376183 6 Li py - 105 -4.074864 6 Li pz 103 -3.968329 6 Li px - 15 -3.914981 1 Li px 17 -3.682838 1 Li pz - 134 2.269207 7 Li pz 132 2.253342 7 Li px + 102 -12.356180 6 Li s 14 11.315220 1 Li s + 16 -4.714218 1 Li py 104 4.333202 6 Li py + 105 4.097692 6 Li pz 103 3.993960 6 Li px + 15 3.950556 1 Li px 17 3.719133 1 Li pz + 132 -2.223232 7 Li px 134 -2.225977 7 Li pz - Vector 27 Occ=0.000000D+00 E=-3.282781D-02 - MO Center= 1.4D-01, 5.1D-01, 1.1D-01, r^2= 7.4D+01 + Vector 27 Occ=0.000000D+00 E=-3.252884D-02 + MO Center= 1.3D-01, 5.0D-01, 7.6D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.355031 1 Li s 73 -15.662851 5 Li s - 131 -15.661736 7 Li s 102 14.740104 6 Li s - 75 3.196550 5 Li py 133 3.156209 7 Li py - 104 2.099042 6 Li py 16 1.589188 1 Li py - 76 -0.925547 5 Li pz 132 -0.904482 7 Li px + 14 16.585555 1 Li s 131 -16.078781 7 Li s + 73 -15.985149 5 Li s 102 15.238840 6 Li s + 75 3.263477 5 Li py 133 3.224508 7 Li py + 104 2.104495 6 Li py 16 1.712907 1 Li py + 76 -0.937763 5 Li pz 134 0.941368 7 Li pz - Vector 28 Occ=0.000000D+00 E=-3.091785D-02 - MO Center= -1.3D-02, 5.2D-01, 1.6D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.065547D-02 + MO Center= -2.2D-02, 4.9D-01, 2.3D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.233170 5 Li s 131 -22.013391 7 Li s - 76 4.675068 5 Li pz 134 4.637988 7 Li pz - 74 -4.583092 5 Li px 132 -4.565288 7 Li px - 133 -1.182118 7 Li py 75 1.094994 5 Li py - 33 0.693280 2 H s 53 -0.695785 4 H s + 73 22.198558 5 Li s 131 -22.072230 7 Li s + 76 4.639791 5 Li pz 134 4.615430 7 Li pz + 74 -4.549103 5 Li px 132 -4.541861 7 Li px + 133 -1.144581 7 Li py 75 1.069352 5 Li py + 53 -0.697846 4 H s 33 0.692764 2 H s - Vector 29 Occ=0.000000D+00 E=-2.808272D-02 - MO Center= -3.3D-02, 2.7D+00, -2.3D-02, r^2= 7.8D+01 + Vector 29 Occ=0.000000D+00 E=-2.775450D-02 + MO Center= -6.9D-02, 2.7D+00, -5.8D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -78.181170 6 Li s 14 76.486609 1 Li s - 15 8.353113 1 Li px 17 8.222554 1 Li pz - 103 8.217847 6 Li px 105 8.065353 6 Li pz - 104 -5.083389 6 Li py 16 4.359734 1 Li py - 132 3.492495 7 Li px 76 3.424054 5 Li pz + 102 -77.130728 6 Li s 14 74.671000 1 Li s + 15 8.194152 1 Li px 17 8.064891 1 Li pz + 103 8.061269 6 Li px 105 7.909760 6 Li pz + 104 -5.043412 6 Li py 16 4.248945 1 Li py + 132 3.518664 7 Li px 76 3.449943 5 Li pz - Vector 30 Occ=0.000000D+00 E=-2.793526D-02 - MO Center= 8.5D-02, 1.3D+00, 9.2D-02, r^2= 5.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.767048D-02 + MO Center= 1.2D-01, 1.3D+00, 1.3D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.986466 1 Li s 73 -18.261176 5 Li s - 131 -18.294564 7 Li s 102 14.575693 6 Li s - 75 3.374922 5 Li py 133 3.338226 7 Li py - 134 2.885195 7 Li pz 74 2.849399 5 Li px - 10 2.645171 1 Li s 98 2.653997 6 Li s + 14 22.095481 1 Li s 73 -17.421412 5 Li s + 131 -17.463936 7 Li s 102 11.787353 6 Li s + 75 3.247915 5 Li py 133 3.220134 7 Li py + 134 2.894780 7 Li pz 74 2.865269 5 Li px + 10 2.639257 1 Li s 98 2.651179 6 Li s - Vector 31 Occ=0.000000D+00 E=-2.297374D-02 - MO Center= 1.1D-01, -9.1D-01, 1.1D-01, r^2= 3.7D+01 + Vector 31 Occ=0.000000D+00 E=-2.276179D-02 + MO Center= 1.1D-01, -9.6D-01, 1.0D-01, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 50.815108 6 Li s 14 -42.423823 1 Li s - 43 -6.731053 3 H s 150 6.743192 8 H s - 103 -6.214689 6 Li px 105 -6.095969 6 Li pz - 15 -5.550601 1 Li px 17 -5.536407 1 Li pz - 10 4.663020 1 Li s 73 -4.338177 5 Li s + 102 52.511915 6 Li s 14 -44.574753 1 Li s + 43 -6.593297 3 H s 150 6.608474 8 H s + 103 -6.385275 6 Li px 105 -6.271227 6 Li pz + 15 -5.771916 1 Li px 17 -5.762479 1 Li pz + 10 4.659869 1 Li s 104 4.400784 6 Li py - Vector 32 Occ=0.000000D+00 E=-2.095590D-02 - MO Center= -1.9D-01, -2.4D+00, -1.9D-01, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-2.068971D-02 + MO Center= -1.8D-01, -2.3D+00, -1.9D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 60.159145 1 Li s 73 -56.166652 5 Li s - 131 -55.679279 7 Li s 102 52.661404 6 Li s - 16 9.474971 1 Li py 104 9.281193 6 Li py - 75 7.718256 5 Li py 133 7.579645 7 Li py - 15 5.620680 1 Li px 17 5.472584 1 Li pz + 14 60.182335 1 Li s 131 -56.388846 7 Li s + 73 -55.752150 5 Li s 102 52.922346 6 Li s + 16 9.510964 1 Li py 104 9.324646 6 Li py + 133 7.743937 7 Li py 75 7.691101 5 Li py + 15 5.542420 1 Li px 17 5.522983 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.050916D-02 - MO Center= -5.3D-02, -1.8D+00, -5.7D-02, r^2= 6.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.019620D-02 + MO Center= -5.8D-02, -1.7D+00, -4.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.661735 7 Li s 73 42.659638 5 Li s - 133 7.629785 7 Li py 75 -7.513493 5 Li py - 17 5.550328 1 Li pz 15 -5.370237 1 Li px - 105 5.394534 6 Li pz 103 -5.364906 6 Li px - 127 -3.747484 7 Li s 69 3.709932 5 Li s + 73 43.399988 5 Li s 131 -43.202315 7 Li s + 75 -7.632929 5 Li py 133 7.584611 7 Li py + 17 5.476984 1 Li pz 15 -5.424251 1 Li px + 105 5.428996 6 Li pz 103 -5.316655 6 Li px + 69 3.767093 5 Li s 127 -3.717911 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.358861D-02 - MO Center= -2.2D-01, -6.7D-02, -2.3D-01, r^2= 6.1D+01 + Vector 34 Occ=0.000000D+00 E=-1.330034D-02 + MO Center= -2.5D-01, -6.3D-02, -2.6D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.038537 5 Li s 131 -7.673896 7 Li s - 103 -5.705290 6 Li px 105 5.685311 6 Li pz - 76 4.903443 5 Li pz 132 -4.863046 7 Li px - 17 -4.788966 1 Li pz 15 4.549616 1 Li px - 74 2.756189 5 Li px 134 -2.691887 7 Li pz + 73 8.854021 5 Li s 131 -8.486452 7 Li s + 103 -5.721646 6 Li px 105 5.696851 6 Li pz + 76 5.020400 5 Li pz 132 -4.977507 7 Li px + 17 -4.734338 1 Li pz 15 4.489375 1 Li px + 74 2.613204 5 Li px 134 -2.547565 7 Li pz - Vector 35 Occ=0.000000D+00 E=-1.326267D-02 - MO Center= 3.0D-01, 2.5D+00, 2.7D-01, r^2= 7.6D+01 + Vector 35 Occ=0.000000D+00 E=-1.301760D-02 + MO Center= 3.2D-01, 2.5D+00, 3.1D-01, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -54.618987 7 Li s 73 54.253481 5 Li s - 134 8.419699 7 Li pz 74 -8.301397 5 Li px - 76 7.110233 5 Li pz 132 -7.077874 7 Li px - 75 -6.313288 5 Li py 133 6.280304 7 Li py - 17 4.035493 1 Li pz 15 -3.967514 1 Li px + 131 -54.155063 7 Li s 73 53.875641 5 Li s + 134 8.494884 7 Li pz 74 -8.389036 5 Li px + 76 7.075232 5 Li pz 132 -7.041557 7 Li px + 75 -6.170504 5 Li py 133 6.127065 7 Li py + 17 4.007478 1 Li pz 15 -3.946469 1 Li px - Vector 36 Occ=0.000000D+00 E=-1.171004D-02 - MO Center= -1.1D-02, -8.8D-01, -9.0D-03, r^2= 5.7D+01 + Vector 36 Occ=0.000000D+00 E=-1.139996D-02 + MO Center= -1.0D-02, -8.7D-01, -8.2D-03, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.203425 1 Li s 102 -11.634955 6 Li s - 16 -6.046901 1 Li py 104 5.940455 6 Li py - 105 4.627237 6 Li pz 103 4.583168 6 Li px - 15 4.552472 1 Li px 17 4.313277 1 Li pz - 132 -2.907358 7 Li px 76 -2.817132 5 Li pz + 14 12.818488 1 Li s 102 -11.503119 6 Li s + 16 -6.077433 1 Li py 104 5.934132 6 Li py + 105 4.606566 6 Li pz 103 4.564089 6 Li px + 15 4.520667 1 Li px 17 4.273899 1 Li pz + 132 -2.893953 7 Li px 76 -2.811626 5 Li pz - Vector 37 Occ=0.000000D+00 E=-1.145060D-02 - MO Center= 2.6D-02, 2.6D+00, 7.2D-02, r^2= 5.3D+01 + Vector 37 Occ=0.000000D+00 E=-1.107720D-02 + MO Center= 3.2D-02, 2.5D+00, 5.8D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.375837 1 Li s 131 -19.214068 7 Li s - 102 19.008127 6 Li s 73 -18.678245 5 Li s - 69 7.561204 5 Li s 127 7.522080 7 Li s - 98 -5.417014 6 Li s 10 -5.225784 1 Li s - 75 3.450137 5 Li py 133 3.445437 7 Li py + 14 17.873405 1 Li s 131 -17.586825 7 Li s + 102 17.421418 6 Li s 73 -17.220369 5 Li s + 69 7.518283 5 Li s 127 7.462374 7 Li s + 98 -5.139642 6 Li s 10 -4.959630 1 Li s + 75 3.259244 5 Li py 133 3.230979 7 Li py - Vector 38 Occ=0.000000D+00 E=-7.508136D-03 - MO Center= -2.2D-02, -2.3D-01, 1.1D-02, r^2= 3.5D+01 + Vector 38 Occ=0.000000D+00 E=-7.366815D-03 + MO Center= -2.2D-02, -1.5D-01, 1.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.780404 7 Li s 73 10.350797 5 Li s - 127 -9.264917 7 Li s 69 9.141904 5 Li s - 33 3.200060 2 H s 53 -3.097236 4 H s - 129 3.032630 7 Li py 71 -3.003737 5 Li py - 76 2.713253 5 Li pz 132 -2.710981 7 Li px + 131 -9.354123 7 Li s 127 -9.303764 7 Li s + 69 9.180495 5 Li s 73 8.921958 5 Li s + 33 3.310867 2 H s 53 -3.202594 4 H s + 129 3.051498 7 Li py 71 -3.021819 5 Li py + 76 2.518248 5 Li pz 132 -2.520900 7 Li px - Vector 39 Occ=0.000000D+00 E=-6.322392D-03 - MO Center= -4.2D-03, -1.7D+00, -3.0D-02, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E=-6.069225D-03 + MO Center= -4.1D-03, -1.7D+00, -3.0D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.391771 1 Li s 73 -22.924276 5 Li s - 131 -22.955639 7 Li s 102 22.228509 6 Li s - 98 -7.823801 6 Li s 10 -7.505656 1 Li s - 53 5.579960 4 H s 33 5.516803 2 H s - 104 4.106924 6 Li py 16 3.928547 1 Li py + 14 23.751683 1 Li s 73 -23.197815 5 Li s + 131 -23.166978 7 Li s 102 22.372874 6 Li s + 98 -8.234049 6 Li s 10 -7.888500 1 Li s + 53 5.589028 4 H s 33 5.522820 2 H s + 104 4.152280 6 Li py 16 3.996624 1 Li py - Vector 40 Occ=0.000000D+00 E=-2.127218D-03 - MO Center= 3.9D-03, -2.5D-01, 5.1D-03, r^2= 6.6D+01 + Vector 40 Occ=0.000000D+00 E=-2.010918D-03 + MO Center= 5.6D-03, -2.4D-01, 7.0D-03, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -123.849014 6 Li s 14 122.669635 1 Li s - 15 14.468834 1 Li px 17 14.290769 1 Li pz - 103 14.267419 6 Li px 105 14.024602 6 Li pz - 10 11.864017 1 Li s 98 -11.639124 6 Li s - 104 -8.976362 6 Li py 16 7.785243 1 Li py + 102 -122.844506 6 Li s 14 121.681512 1 Li s + 15 14.388100 1 Li px 17 14.210603 1 Li pz + 103 14.186890 6 Li px 105 13.947787 6 Li pz + 10 11.863931 1 Li s 98 -11.645083 6 Li s + 104 -8.919303 6 Li py 16 7.726755 1 Li py - Vector 41 Occ=0.000000D+00 E= 7.931265D-03 - MO Center= -4.3D-02, -1.5D+00, -4.3D-02, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E= 8.496094D-03 + MO Center= -4.3D-02, -1.5D+00, -4.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.075757 6 Li s 131 -11.789259 7 Li s - 73 -11.682348 5 Li s 14 9.665447 1 Li s - 69 -6.171128 5 Li s 127 -6.168705 7 Li s - 98 5.339003 6 Li s 10 4.836913 1 Li s - 100 2.906094 6 Li py 12 2.839572 1 Li py + 102 14.050817 6 Li s 131 -11.897668 7 Li s + 73 -11.795606 5 Li s 14 9.906170 1 Li s + 69 -5.910498 5 Li s 127 -5.902382 7 Li s + 98 5.014931 6 Li s 10 4.540260 1 Li s + 100 2.816472 6 Li py 12 2.757776 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.127665D-02 - MO Center= 1.3D-03, 8.8D-02, 1.2D-04, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.167946D-02 + MO Center= 9.1D-04, 9.3D-02, -8.5D-05, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.922789 7 Li px 72 0.891431 5 Li pz - 70 0.884835 5 Li px 130 -0.842853 7 Li pz - 13 0.728721 1 Li pz 99 0.712794 6 Li px - 11 -0.701126 1 Li px 101 -0.701766 6 Li pz - 15 0.677757 1 Li px 105 0.680147 6 Li pz + 128 -0.924525 7 Li px 70 0.888493 5 Li px + 72 0.890641 5 Li pz 130 -0.844233 7 Li pz + 13 0.726384 1 Li pz 99 0.711583 6 Li px + 11 -0.699889 1 Li px 101 -0.699063 6 Li pz + 15 0.670894 1 Li px 105 0.668578 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.533527D-02 - MO Center= 2.8D-02, 1.4D+00, 1.4D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E= 2.590074D-02 + MO Center= 2.9D-02, 1.4D+00, 1.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.627864 5 Li s 131 -25.631395 7 Li s - 69 -4.668199 5 Li s 127 4.647886 7 Li s - 76 4.300395 5 Li pz 134 4.318956 7 Li pz - 74 -4.186125 5 Li px 132 -4.161757 7 Li px - 33 -3.421432 2 H s 53 3.408514 4 H s + 73 25.651391 5 Li s 131 -25.687052 7 Li s + 69 -4.695800 5 Li s 127 4.661009 7 Li s + 76 4.315622 5 Li pz 134 4.337079 7 Li pz + 74 -4.170738 5 Li px 132 -4.147399 7 Li px + 33 -3.486962 2 H s 53 3.482135 4 H s - Vector 44 Occ=0.000000D+00 E= 2.698129D-02 - MO Center= -2.7D-02, -9.6D-01, -2.9D-02, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.718811D-02 + MO Center= -2.5D-02, -9.5D-01, -2.8D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 81.673819 1 Li s 102 -80.790490 6 Li s - 10 20.892677 1 Li s 98 -20.830465 6 Li s - 15 8.537782 1 Li px 17 8.440635 1 Li pz - 103 8.304038 6 Li px 105 8.149884 6 Li pz - 11 6.123171 1 Li px 13 6.037722 1 Li pz + 14 80.975012 1 Li s 102 -80.124654 6 Li s + 10 20.682403 1 Li s 98 -20.629835 6 Li s + 15 8.487199 1 Li px 17 8.382336 1 Li pz + 103 8.254682 6 Li px 105 8.093370 6 Li pz + 11 6.085044 1 Li px 13 5.992788 1 Li pz - Vector 45 Occ=0.000000D+00 E= 3.112577D-02 - MO Center= 3.6D-02, 5.8D-01, 2.0D-02, r^2= 3.6D+01 + Vector 45 Occ=0.000000D+00 E= 3.155492D-02 + MO Center= 3.3D-02, 5.7D-01, 2.0D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.724508 6 Li s 73 -29.910692 5 Li s - 131 -29.882536 7 Li s 14 29.208386 1 Li s - 69 -4.729779 5 Li s 127 -4.698578 7 Li s - 104 4.626342 6 Li py 16 4.391092 1 Li py - 75 4.170697 5 Li py 133 4.134143 7 Li py + 102 30.785084 6 Li s 73 -30.048372 5 Li s + 131 -29.984704 7 Li s 14 29.377254 1 Li s + 104 4.651804 6 Li py 69 -4.518206 5 Li s + 127 -4.494907 7 Li s 16 4.421435 1 Li py + 75 4.213646 5 Li py 133 4.177920 7 Li py - Vector 46 Occ=0.000000D+00 E= 3.853973D-02 - MO Center= 2.3D-02, 4.6D-01, -1.5D-03, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.888208D-02 + MO Center= 2.5D-02, 4.5D-01, -3.9D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.861414 7 Li s 73 37.261713 5 Li s - 127 -5.735310 7 Li s 69 5.640197 5 Li s - 53 5.040469 4 H s 33 -4.980108 2 H s - 133 4.980345 7 Li py 75 -4.942546 5 Li py - 134 4.111662 7 Li pz 74 -3.987456 5 Li px + 131 -37.686491 7 Li s 73 37.087447 5 Li s + 127 -5.637202 7 Li s 69 5.502205 5 Li s + 53 5.153628 4 H s 33 -5.081897 2 H s + 133 4.977306 7 Li py 75 -4.941429 5 Li py + 134 4.098329 7 Li pz 74 -3.978334 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.085736D-02 - MO Center= -1.2D-02, -4.7D-01, 3.7D-03, r^2= 3.9D+01 + Vector 47 Occ=0.000000D+00 E= 4.114880D-02 + MO Center= -1.5D-02, -5.0D-01, 5.3D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 15.080429 5 Li s 127 15.069819 7 Li s - 102 -12.361547 6 Li s 14 -11.741918 1 Li s - 73 10.695111 5 Li s 131 10.488953 7 Li s - 10 -5.865790 1 Li s 98 -5.832243 6 Li s - 33 -4.369851 2 H s 53 -4.330961 4 H s + 69 15.084419 5 Li s 127 15.064477 7 Li s + 102 -12.695071 6 Li s 14 -12.125345 1 Li s + 73 11.084851 5 Li s 131 10.777874 7 Li s + 10 -5.615500 1 Li s 98 -5.570049 6 Li s + 33 -4.501930 2 H s 53 -4.450465 4 H s - Vector 48 Occ=0.000000D+00 E= 4.294374D-02 - MO Center= 1.7D-02, 1.6D+00, 6.4D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 4.341747D-02 + MO Center= 1.6D-02, 1.6D+00, 6.2D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 6.552367 3 H s 150 6.182372 8 H s - 127 -5.413218 7 Li s 69 -5.284168 5 Li s - 73 3.041491 5 Li s 131 2.890089 7 Li s - 14 -2.517661 1 Li s 102 -2.435325 6 Li s - 128 -1.953757 7 Li px 72 -1.938154 5 Li pz + 43 6.418338 3 H s 150 6.066071 8 H s + 127 -4.729241 7 Li s 69 -4.605232 5 Li s + 73 3.589937 5 Li s 131 3.497488 7 Li s + 14 -3.132810 1 Li s 102 -3.072843 6 Li s + 128 -1.855851 7 Li px 72 -1.842083 5 Li pz - Vector 49 Occ=0.000000D+00 E= 5.799377D-02 - MO Center= -5.0D-03, 4.4D-02, -1.2D-02, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 5.820965D-02 + MO Center= -4.7D-03, 2.3D-02, -1.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -28.947678 1 Li s 102 28.539320 6 Li s - 10 26.696178 1 Li s 98 -26.683055 6 Li s - 100 -4.457612 6 Li py 11 4.344575 1 Li px - 13 4.285077 1 Li pz 99 4.205129 6 Li px - 12 4.141103 1 Li py 101 4.126759 6 Li pz + 14 29.567799 1 Li s 102 -29.181130 6 Li s + 10 -26.482177 1 Li s 98 26.475613 6 Li s + 100 4.425728 6 Li py 11 -4.316931 1 Li px + 13 -4.257890 1 Li pz 99 -4.176871 6 Li px + 12 -4.107777 1 Li py 101 -4.099842 6 Li pz - Vector 50 Occ=0.000000D+00 E= 6.480194D-02 - MO Center= 8.4D-02, -1.0D+00, -8.9D-02, r^2= 2.4D+01 + Vector 50 Occ=0.000000D+00 E= 6.456782D-02 + MO Center= 5.4D-02, -9.7D-01, -5.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -8.189922 8 H s 98 -7.696839 6 Li s - 43 7.499106 3 H s 102 6.857744 6 Li s - 10 6.314146 1 Li s 14 -3.607182 1 Li s - 131 -2.418422 7 Li s 12 -1.959310 1 Li py - 42 -1.891348 3 H s 16 1.881792 1 Li py + 150 -8.144107 8 H s 43 7.610914 3 H s + 98 -7.424338 6 Li s 10 6.387486 1 Li s + 102 5.567921 6 Li s 14 -2.910141 1 Li s + 149 1.896651 8 H s 12 -1.881051 1 Li py + 42 -1.885613 3 H s 16 1.842473 1 Li py - Vector 51 Occ=0.000000D+00 E= 6.513292D-02 - MO Center= -4.7D-01, -1.3D+00, -4.2D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 6.525574D-02 + MO Center= -4.0D-01, -1.3D+00, -3.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.833958 5 Li s 131 -15.881601 7 Li s - 127 9.817090 7 Li s 69 -9.703216 5 Li s - 53 -4.908341 4 H s 33 4.875325 2 H s - 13 -3.247294 1 Li pz 11 3.006171 1 Li px - 17 2.711458 1 Li pz 15 -2.510582 1 Li px + 131 -15.721970 7 Li s 73 15.536499 5 Li s + 127 9.824561 7 Li s 69 -9.611007 5 Li s + 53 -5.011745 4 H s 33 4.979195 2 H s + 13 -3.139990 1 Li pz 11 2.976017 1 Li px + 17 2.589814 1 Li pz 133 2.468235 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.555736D-02 - MO Center= 3.5D-01, -3.8D-01, 4.7D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.574932D-02 + MO Center= 3.1D-01, -3.7D-01, 3.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.057870 5 Li s 131 -3.682146 7 Li s - 103 -3.187685 6 Li px 99 3.165788 6 Li px - 105 3.078206 6 Li pz 101 -3.050008 6 Li pz - 69 -2.454445 5 Li s 17 -2.300016 1 Li pz - 76 2.248096 5 Li pz 132 -2.218389 7 Li px + 73 3.414458 5 Li s 103 -3.103329 6 Li px + 99 3.053110 6 Li px 105 3.035632 6 Li pz + 101 -2.986626 6 Li pz 131 -2.999773 7 Li s + 17 -2.376621 1 Li pz 76 2.204319 5 Li pz + 132 -2.179365 7 Li px 15 2.157503 1 Li px - Vector 53 Occ=0.000000D+00 E= 6.752620D-02 - MO Center= -2.4D-03, -2.2D-01, -1.3D-02, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 6.789351D-02 + MO Center= 9.1D-04, -1.7D-01, -1.1D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.869283 1 Li s 73 -29.222153 5 Li s - 131 -29.294862 7 Li s 102 28.964837 6 Li s - 69 22.664384 5 Li s 127 22.740922 7 Li s - 10 -18.130781 1 Li s 98 -17.592585 6 Li s - 43 -9.702517 3 H s 150 -8.305342 8 H s + 14 29.400208 1 Li s 73 -28.931282 5 Li s + 131 -28.958255 7 Li s 102 28.776776 6 Li s + 69 22.796881 5 Li s 127 22.848661 7 Li s + 10 -17.936746 1 Li s 98 -17.530600 6 Li s + 43 -9.754950 3 H s 150 -8.520741 8 H s - Vector 54 Occ=0.000000D+00 E= 7.350463D-02 - MO Center= -3.8D-02, -9.3D-02, -2.6D-02, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 7.373155D-02 + MO Center= -3.7D-02, -1.3D-01, -2.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.329480 1 Li s 102 -39.454211 6 Li s - 98 8.026305 6 Li s 10 -7.733345 1 Li s - 15 5.845840 1 Li px 103 5.797427 6 Li px - 17 5.734007 1 Li pz 105 5.756466 6 Li pz - 43 5.373451 3 H s 150 -5.257289 8 H s + 14 39.063060 1 Li s 102 -39.136102 6 Li s + 98 7.861366 6 Li s 10 -7.615229 1 Li s + 15 5.835903 1 Li px 103 5.786416 6 Li px + 17 5.723539 1 Li pz 105 5.746389 6 Li pz + 43 5.093809 3 H s 150 -4.993542 8 H s - Vector 55 Occ=0.000000D+00 E= 7.968369D-02 - MO Center= -2.2D-02, -6.8D-01, -5.0D-03, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 8.014418D-02 + MO Center= -2.4D-02, -6.5D-01, -3.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.443602 2 H s 53 9.379950 4 H s - 98 -4.065762 6 Li s 10 -3.870311 1 Li s - 43 -3.382631 3 H s 150 -2.746017 8 H s - 67 2.386098 5 Li py 125 2.365335 7 Li py - 14 -1.360754 1 Li s 99 1.331800 6 Li px + 33 9.357977 2 H s 53 9.288365 4 H s + 98 -4.227596 6 Li s 10 -4.064290 1 Li s + 43 -3.528781 3 H s 150 -2.941153 8 H s + 67 2.408906 5 Li py 125 2.382824 7 Li py + 14 -1.407823 1 Li s 99 1.317398 6 Li px - Vector 56 Occ=0.000000D+00 E= 8.264924D-02 - MO Center= -2.7D-03, -8.6D-01, -2.5D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 8.268451D-02 + MO Center= -2.0D-04, -8.4D-01, -2.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.072541 5 Li s 131 -20.115957 7 Li s - 134 3.390962 7 Li pz 74 -3.323901 5 Li px - 76 3.330105 5 Li pz 132 -3.273997 7 Li px - 9 -1.913152 1 Li pz 97 -1.922630 6 Li pz - 95 1.893874 6 Li px 7 1.876601 1 Li px + 73 19.909550 5 Li s 131 -19.944115 7 Li s + 134 3.367865 7 Li pz 74 -3.302030 5 Li px + 76 3.308862 5 Li pz 132 -3.250706 7 Li px + 9 -1.913168 1 Li pz 97 -1.922461 6 Li pz + 95 1.893819 6 Li px 7 1.876070 1 Li px - Vector 57 Occ=0.000000D+00 E= 8.732112D-02 - MO Center= 9.7D-03, 1.1D+00, 2.0D-02, r^2= 2.2D+01 + Vector 57 Occ=0.000000D+00 E= 8.782486D-02 + MO Center= 9.7D-03, 1.1D+00, 2.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.965158 7 Li s 73 13.836406 5 Li s - 127 8.784385 7 Li s 69 -8.607029 5 Li s - 53 5.836385 4 H s 33 -5.779064 2 H s - 71 3.284297 5 Li py 129 -3.288100 7 Li py - 75 -2.474951 5 Li py 133 2.476956 7 Li py + 131 -13.872253 7 Li s 73 13.755118 5 Li s + 127 8.827374 7 Li s 69 -8.634380 5 Li s + 53 5.825835 4 H s 33 -5.763738 2 H s + 71 3.268378 5 Li py 129 -3.274419 7 Li py + 75 -2.454046 5 Li py 133 2.454560 7 Li py - Vector 58 Occ=0.000000D+00 E= 1.090277D-01 - MO Center= 2.5D-03, -6.8D-01, -3.6D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.093546D-01 + MO Center= 9.9D-04, -7.2D-01, -5.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.331784 6 Li s 73 -9.270281 5 Li s - 131 -9.310326 7 Li s 14 8.913310 1 Li s - 69 -8.137370 5 Li s 127 -8.141699 7 Li s - 33 7.569247 2 H s 53 7.579402 4 H s - 43 5.680026 3 H s 150 5.598393 8 H s + 102 10.213054 6 Li s 73 -9.167818 5 Li s + 131 -9.191694 7 Li s 14 8.794339 1 Li s + 33 7.671367 2 H s 53 7.681058 4 H s + 69 -7.635734 5 Li s 127 -7.636413 7 Li s + 43 5.512420 3 H s 150 5.446634 8 H s - Vector 59 Occ=0.000000D+00 E= 1.185717D-01 - MO Center= 1.7D-03, -2.0D-01, 1.8D-03, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 1.186851D-01 + MO Center= 1.9D-03, -2.1D-01, 2.0D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 58.476385 1 Li s 102 -58.625248 6 Li s - 98 -14.153694 6 Li s 10 14.064513 1 Li s - 15 6.314078 1 Li px 17 6.247297 1 Li pz - 103 6.175017 6 Li px 105 6.066623 6 Li pz - 6 -4.894934 1 Li s 94 4.872286 6 Li s + 14 57.895109 1 Li s 102 -58.040868 6 Li s + 98 -14.034680 6 Li s 10 13.942024 1 Li s + 15 6.263651 1 Li px 17 6.198319 1 Li pz + 103 6.123916 6 Li px 105 6.017495 6 Li pz + 6 -4.845881 1 Li s 94 4.824328 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.384114D-01 - MO Center= 1.9D-04, 4.6D-01, 7.6D-03, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.388948D-01 + MO Center= 2.8D-04, 4.6D-01, 7.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.305918 7 Li s 123 5.202113 7 Li s - 65 5.161274 5 Li s 73 -5.166403 5 Li s - 102 5.137676 6 Li s 14 5.087748 1 Li s - 126 -3.755044 7 Li pz 66 -3.665869 5 Li px - 68 3.666179 5 Li pz 124 3.637797 7 Li px + 131 -5.245418 7 Li s 123 5.191493 7 Li s + 65 5.150288 5 Li s 73 -5.109436 5 Li s + 102 5.076742 6 Li s 14 5.024863 1 Li s + 126 -3.761221 7 Li pz 66 -3.671604 5 Li px + 68 3.671830 5 Li pz 124 3.643554 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.757197D-01 - MO Center= -9.8D-03, -7.0D-01, -1.1D-02, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.766193D-01 + MO Center= -1.0D-02, -7.0D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.626513 5 Li s 127 -10.665369 7 Li s - 102 10.484056 6 Li s 14 9.782084 1 Li s - 131 -9.760105 7 Li s 73 -9.697476 5 Li s - 98 6.817839 6 Li s 10 6.654960 1 Li s - 43 3.988083 3 H s 150 3.683356 8 H s + 69 -10.553753 5 Li s 102 10.597557 6 Li s + 127 -10.591177 7 Li s 14 9.934699 1 Li s + 131 -9.889056 7 Li s 73 -9.826694 5 Li s + 98 6.547016 6 Li s 10 6.402617 1 Li s + 43 4.019676 3 H s 150 3.738196 8 H s - Vector 62 Occ=0.000000D+00 E= 1.818579D-01 - MO Center= 1.2D-02, 5.9D-01, 6.9D-03, r^2= 9.9D+00 + Vector 62 Occ=0.000000D+00 E= 1.822018D-01 + MO Center= 1.2D-02, 5.9D-01, 7.0D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.819434 5 Li dxy 145 -0.807576 7 Li dyz - 142 -0.778567 7 Li dxy 87 0.762650 5 Li dyz - 88 0.541843 5 Li dzz 141 -0.537072 7 Li dxx - 83 -0.504569 5 Li dxx 146 0.501039 7 Li dzz - 9 0.296317 1 Li pz 97 -0.293694 6 Li pz + 84 0.821271 5 Li dxy 145 -0.808954 7 Li dyz + 142 -0.780268 7 Li dxy 87 0.764174 5 Li dyz + 88 0.539245 5 Li dzz 141 -0.534388 7 Li dxx + 83 -0.501704 5 Li dxx 146 0.498309 7 Li dzz + 9 0.296558 1 Li pz 97 -0.294020 6 Li pz - Vector 63 Occ=0.000000D+00 E= 2.031241D-01 - MO Center= -7.4D-03, -3.2D-01, -1.1D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 2.033694D-01 + MO Center= -7.8D-03, -3.2D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.888927 6 Li pz 7 0.866568 1 Li px - 95 -0.813942 6 Li px 9 -0.803265 1 Li pz - 28 0.608130 1 Li dyz 25 -0.590768 1 Li dxy - 116 -0.573329 6 Li dyz 113 0.566338 6 Li dxy - 87 -0.518478 5 Li dyz 142 0.508280 7 Li dxy + 97 0.876920 6 Li pz 7 0.854106 1 Li px + 95 -0.802984 6 Li px 9 -0.789565 1 Li pz + 28 0.608322 1 Li dyz 25 -0.590739 1 Li dxy + 116 -0.573653 6 Li dyz 113 0.566154 6 Li dxy + 87 -0.509868 5 Li dyz 142 0.499559 7 Li dxy - Vector 64 Occ=0.000000D+00 E= 2.052215D-01 - MO Center= 1.4D-02, 3.8D-01, 6.5D-04, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 2.057145D-01 + MO Center= 1.6D-02, 3.7D-01, -6.6D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.320839 5 Li s 131 -6.306993 7 Li s - 53 4.362685 4 H s 33 -4.310978 2 H s - 14 -2.145401 1 Li s 102 2.135273 6 Li s - 52 2.087394 4 H s 32 -2.038720 2 H s - 65 -1.537682 5 Li s 123 1.496541 7 Li s + 73 6.330053 5 Li s 131 -6.308470 7 Li s + 53 4.396790 4 H s 33 -4.333250 2 H s + 14 -2.759257 1 Li s 102 2.741865 6 Li s + 52 2.071589 4 H s 32 -2.004847 2 H s + 65 -1.539082 5 Li s 123 1.490189 7 Li s - Vector 65 Occ=0.000000D+00 E= 2.062056D-01 - MO Center= -3.6D-02, -5.7D-01, -2.5D-02, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.065379D-01 + MO Center= -3.5D-02, -5.6D-01, -2.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.288661 1 Li s 102 -12.244693 6 Li s - 149 -2.956925 8 H s 42 2.931309 3 H s - 43 2.687877 3 H s 94 2.642772 6 Li s - 150 -2.599256 8 H s 6 -2.560779 1 Li s - 98 2.252632 6 Li s 95 -2.117145 6 Li px + 14 11.938940 1 Li s 102 -11.886597 6 Li s + 149 -2.879084 8 H s 42 2.846825 3 H s + 43 2.653766 3 H s 150 -2.556081 8 H s + 94 2.541842 6 Li s 6 -2.463940 1 Li s + 98 2.234835 6 Li s 95 -2.093466 6 Li px - Vector 66 Occ=0.000000D+00 E= 2.336366D-01 - MO Center= 1.2D-02, 3.7D-01, 5.7D-03, r^2= 1.7D+01 + Vector 66 Occ=0.000000D+00 E= 2.338424D-01 + MO Center= 1.1D-02, 3.6D-01, 3.1D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -12.009150 5 Li s 14 11.837614 1 Li s - 131 -11.869571 7 Li s 102 11.629778 6 Li s - 65 6.732107 5 Li s 123 6.716566 7 Li s - 69 6.281883 5 Li s 127 6.275488 7 Li s - 43 -5.017737 3 H s 150 -4.697643 8 H s + 73 -12.309621 5 Li s 14 12.141560 1 Li s + 131 -12.131795 7 Li s 102 11.886570 6 Li s + 65 6.812323 5 Li s 123 6.790381 7 Li s + 69 6.531530 5 Li s 127 6.521182 7 Li s + 43 -5.175058 3 H s 150 -4.856425 8 H s - Vector 67 Occ=0.000000D+00 E= 2.364041D-01 - MO Center= -1.6D-02, -3.0D-01, -1.0D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.363817D-01 + MO Center= -1.8D-02, -3.2D-01, -2.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.276078 7 Li s 73 9.746584 5 Li s - 33 -5.016720 2 H s 53 5.036349 4 H s - 52 2.804951 4 H s 32 -2.760138 2 H s - 123 2.441908 7 Li s 65 -2.193174 5 Li s - 125 -2.109108 7 Li py 67 2.029786 5 Li py + 131 -10.474329 7 Li s 73 9.899718 5 Li s + 33 -5.183076 2 H s 53 5.203513 4 H s + 52 2.870919 4 H s 32 -2.830517 2 H s + 123 2.486919 7 Li s 65 -2.216582 5 Li s + 125 -2.141928 7 Li py 67 2.051789 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.450626D-01 - MO Center= -8.3D-03, -4.3D-01, -4.0D-03, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.461573D-01 + MO Center= -9.0D-03, -4.1D-01, -5.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -8.471031 1 Li s 98 7.973856 6 Li s - 10 7.873774 1 Li s 69 -7.450371 5 Li s - 127 -7.403404 7 Li s 131 7.334120 7 Li s - 73 7.178939 5 Li s 32 -6.701270 2 H s - 52 -6.636409 4 H s 102 -6.210972 6 Li s + 14 -8.130174 1 Li s 98 7.773158 6 Li s + 10 7.674441 1 Li s 131 7.006758 7 Li s + 69 -6.916992 5 Li s 32 -6.834973 2 H s + 73 6.836812 5 Li s 127 -6.867135 7 Li s + 52 -6.770678 4 H s 102 -5.936768 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.550979D-01 - MO Center= 3.8D-03, -9.9D-01, -7.4D-04, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.551994D-01 + MO Center= 4.1D-03, -9.9D-01, -3.5D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -40.601568 6 Li s 14 40.223426 1 Li s - 94 10.087349 6 Li s 6 -9.911450 1 Li s - 95 -6.680096 6 Li px 7 -6.637182 1 Li px - 9 -6.546239 1 Li pz 97 -6.546633 6 Li pz - 15 4.242361 1 Li px 17 4.188317 1 Li pz + 102 -40.494412 6 Li s 14 40.102807 1 Li s + 94 10.029984 6 Li s 6 -9.853319 1 Li s + 95 -6.677866 6 Li px 7 -6.634526 1 Li px + 9 -6.542877 1 Li pz 97 -6.543153 6 Li pz + 15 4.239131 1 Li px 17 4.184918 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.633195D-01 - MO Center= 1.7D-02, 7.1D-01, 2.0D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.644783D-01 + MO Center= 1.6D-02, 7.1D-01, 2.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.857466 5 Li s 131 -14.853573 7 Li s - 69 4.878217 5 Li s 127 -4.888185 7 Li s - 72 2.053351 5 Li pz 130 2.051304 7 Li pz - 70 -2.010952 5 Li px 128 -2.018932 7 Li px - 75 -1.780230 5 Li py 133 1.767048 7 Li py + 73 14.683133 5 Li s 131 -14.684445 7 Li s + 69 4.836297 5 Li s 127 -4.808504 7 Li s + 72 2.039432 5 Li pz 130 2.030852 7 Li pz + 70 -1.995870 5 Li px 128 -1.999433 7 Li px + 75 -1.765242 5 Li py 133 1.754341 7 Li py - Vector 71 Occ=0.000000D+00 E= 2.686798D-01 - MO Center= -3.5D-03, -7.9D-02, 2.1D-04, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.689779D-01 + MO Center= -2.5D-03, -9.1D-02, 4.0D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.974030 7 Li s 69 10.910419 5 Li s - 10 -5.133271 1 Li s 98 -4.994688 6 Li s - 43 -4.755337 3 H s 150 -4.371692 8 H s - 53 -3.404846 4 H s 33 -3.386991 2 H s - 65 2.956524 5 Li s 123 2.951936 7 Li s + 127 11.099647 7 Li s 69 11.022425 5 Li s + 10 -5.297088 1 Li s 98 -5.169720 6 Li s + 43 -4.873404 3 H s 150 -4.491991 8 H s + 53 -3.255032 4 H s 33 -3.233123 2 H s + 65 2.906386 5 Li s 123 2.898495 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.720735D-01 - MO Center= 2.8D-03, -5.0D-01, -1.4D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.723446D-01 + MO Center= 3.0D-03, -5.0D-01, -1.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.139390 1 Li dxx 29 -1.125703 1 Li dzz - 112 1.124925 6 Li dxx 117 -1.112714 6 Li dzz - 9 -0.588116 1 Li pz 130 0.570025 7 Li pz - 7 0.564695 1 Li px 70 -0.483129 5 Li px - 95 -0.481888 6 Li px 97 0.476560 6 Li pz + 24 1.137199 1 Li dxx 29 -1.122885 1 Li dzz + 112 1.122010 6 Li dxx 117 -1.109209 6 Li dzz + 9 -0.579196 1 Li pz 130 0.570769 7 Li pz + 7 0.556885 1 Li px 70 -0.479473 5 Li px + 131 -0.478341 7 Li s 95 -0.471880 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.948334D-01 - MO Center= 3.8D-03, 3.1D-01, 2.9D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.960601D-01 + MO Center= 2.7D-03, 3.0D-01, 4.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.180519 7 Li s 73 14.055683 5 Li s - 65 -4.088439 5 Li s 123 4.086241 7 Li s - 125 -4.032359 7 Li py 67 4.000913 5 Li py - 126 -3.533247 7 Li pz 66 3.481450 5 Li px - 68 -3.445638 5 Li pz 97 -3.446142 6 Li pz + 131 -14.076938 7 Li s 73 13.933156 5 Li s + 65 -4.003066 5 Li s 123 4.016318 7 Li s + 125 -3.978113 7 Li py 67 3.935899 5 Li py + 126 -3.535637 7 Li pz 66 3.466092 5 Li px + 97 -3.463702 6 Li pz 9 -3.431892 1 Li pz - Vector 74 Occ=0.000000D+00 E= 2.990406D-01 - MO Center= -2.0D-01, 1.9D-01, -2.0D-01, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.993324D-01 + MO Center= -2.1D-01, 1.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.996547 1 Li s 102 -5.252069 6 Li s - 6 -4.802656 1 Li s 73 -4.601677 5 Li s - 131 -4.404988 7 Li s 10 -3.867900 1 Li s - 65 3.561417 5 Li s 123 3.509947 7 Li s - 8 -3.329833 1 Li py 150 3.118729 8 H s + 14 17.722780 1 Li s 102 -11.655434 6 Li s + 6 -5.331842 1 Li s 10 -4.784376 1 Li s + 150 3.895736 8 H s 7 -3.651171 1 Li px + 9 -3.508953 1 Li pz 73 -3.318900 5 Li s + 131 -2.940703 7 Li s 8 -2.827723 1 Li py - Vector 75 Occ=0.000000D+00 E= 2.999763D-01 - MO Center= 2.0D-01, 1.3D-01, 2.1D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.001951D-01 + MO Center= 2.1D-01, 1.6D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.463058 6 Li s 14 -12.831814 1 Li s - 94 -5.452656 6 Li s 98 -5.095213 6 Li s - 43 4.062221 3 H s 95 3.598400 6 Li px - 97 3.477594 6 Li pz 10 3.271809 1 Li s - 131 -2.959434 7 Li s 96 -2.887925 6 Li py + 102 15.141380 6 Li s 14 -6.572700 1 Li s + 94 -5.042624 6 Li s 131 -4.448278 7 Li s + 98 -4.391145 6 Li s 73 -4.369269 5 Li s + 96 -3.460252 6 Li py 123 3.410723 7 Li s + 65 3.339077 5 Li s 43 3.211764 3 H s - Vector 76 Occ=0.000000D+00 E= 3.183955D-01 - MO Center= -1.6D-02, -4.8D-03, -1.3D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.188901D-01 + MO Center= -1.5D-02, -1.7D-02, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.939895 6 Li s 10 10.658560 1 Li s - 102 5.230969 6 Li s 149 4.606476 8 H s - 14 -4.572280 1 Li s 42 -3.865139 3 H s - 11 2.193774 1 Li px 13 2.165683 1 Li pz - 99 2.131819 6 Li px 101 2.096135 6 Li pz + 98 -10.884060 6 Li s 10 10.635965 1 Li s + 102 5.363158 6 Li s 14 -4.720645 1 Li s + 149 4.528924 8 H s 42 -3.814157 3 H s + 11 2.183549 1 Li px 13 2.155769 1 Li pz + 99 2.120911 6 Li px 101 2.085758 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.297625D-01 - MO Center= 3.3D-02, 8.9D-01, 3.2D-02, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.305965D-01 + MO Center= 3.2D-02, 8.7D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.736583 7 Li s 69 7.644034 5 Li s - 43 -6.583650 3 H s 150 -6.452697 8 H s - 14 6.027307 1 Li s 131 -5.587842 7 Li s - 73 -5.557067 5 Li s 102 5.222070 6 Li s - 10 -4.797872 1 Li s 98 -2.855889 6 Li s + 127 7.700795 7 Li s 69 7.605774 5 Li s + 43 -6.581741 3 H s 150 -6.452439 8 H s + 14 6.214967 1 Li s 131 -5.794540 7 Li s + 73 -5.757335 5 Li s 102 5.447931 6 Li s + 10 -4.722544 1 Li s 98 -2.889141 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.445708D-01 - MO Center= -1.5D-01, 7.5D-01, -1.6D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.443314D-01 + MO Center= -4.2D-02, 7.7D-01, -5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.898959 2 H s 52 -6.874194 4 H s - 67 -3.615398 5 Li py 125 3.557860 7 Li py - 73 -3.060346 5 Li s 131 2.907300 7 Li s - 123 -2.886088 7 Li s 65 2.851099 5 Li s - 9 -1.742461 1 Li pz 7 1.690022 1 Li px + 32 7.081814 2 H s 52 -7.054290 4 H s + 67 -3.704093 5 Li py 125 3.631532 7 Li py + 73 -3.514909 5 Li s 131 3.333392 7 Li s + 123 -3.026329 7 Li s 65 2.984227 5 Li s + 9 -1.444211 1 Li pz 87 -1.388436 5 Li dyz - Vector 79 Occ=0.000000D+00 E= 3.455580D-01 - MO Center= 8.0D-02, -1.6D-01, 2.1D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.469596D-01 + MO Center= -2.9D-02, -1.9D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.219476 6 Li pz 95 -2.997411 6 Li px - 7 2.844327 1 Li px 9 -2.656062 1 Li pz - 124 -2.330963 7 Li px 126 -2.333723 7 Li pz - 68 2.011531 5 Li pz 101 -1.863872 6 Li pz - 66 1.851578 5 Li px 11 -1.772990 1 Li px + 97 3.080330 6 Li pz 7 2.972224 1 Li px + 95 -2.857367 6 Li px 9 -2.768330 1 Li pz + 126 -2.366337 7 Li pz 124 -2.282753 7 Li px + 68 1.975947 5 Li pz 66 1.849474 5 Li px + 101 -1.841117 6 Li pz 11 -1.809690 1 Li px - Vector 80 Occ=0.000000D+00 E= 3.483727D-01 - MO Center= 8.3D-02, -2.9D-01, -6.2D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.497086D-01 + MO Center= 8.7D-02, -2.9D-01, -6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.421236 6 Li s 14 12.519782 1 Li s - 96 4.393263 6 Li py 8 -4.310706 1 Li py - 66 -2.617757 5 Li px 12 2.482895 1 Li py - 100 -2.470183 6 Li py 68 -2.442449 5 Li pz - 103 2.400205 6 Li px 43 -2.279736 3 H s + 102 -13.090374 6 Li s 14 12.020216 1 Li s + 96 4.369324 6 Li py 8 -4.253295 1 Li py + 66 -2.624450 5 Li px 12 2.454065 1 Li py + 100 -2.453915 6 Li py 68 -2.390831 5 Li pz + 43 -2.362335 3 H s 103 2.363291 6 Li px - Vector 81 Occ=0.000000D+00 E= 3.519802D-01 - MO Center= -3.9D-02, 2.6D-01, 1.8D-02, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.523107D-01 + MO Center= -4.1D-02, 2.6D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.921256 1 Li s 73 -8.023416 5 Li s - 131 -7.848325 7 Li s 102 7.736392 6 Li s - 42 5.608455 3 H s 43 5.615148 3 H s - 127 -5.477044 7 Li s 69 -5.347094 5 Li s - 149 5.370087 8 H s 150 5.161349 8 H s + 14 9.016252 1 Li s 73 -7.995022 5 Li s + 131 -7.815108 7 Li s 102 7.578443 6 Li s + 43 5.659934 3 H s 42 5.609873 3 H s + 127 -5.483371 7 Li s 149 5.388737 8 H s + 69 -5.351136 5 Li s 150 5.275529 8 H s - Vector 82 Occ=0.000000D+00 E= 3.725703D-01 + Vector 82 Occ=0.000000D+00 E= 3.729232D-01 MO Center= 1.1D-02, -4.0D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.996996 7 Li s 73 7.868061 5 Li s - 69 -4.929913 5 Li s 127 4.884687 7 Li s - 65 -3.001280 5 Li s 123 2.959998 7 Li s - 126 -1.819563 7 Li pz 66 1.807650 5 Li px - 68 -1.813350 5 Li pz 124 1.735459 7 Li px + 131 -7.877511 7 Li s 73 7.745626 5 Li s + 69 -4.875668 5 Li s 127 4.833107 7 Li s + 65 -2.962285 5 Li s 123 2.920333 7 Li s + 68 -1.813978 5 Li pz 126 -1.815693 7 Li pz + 66 1.803591 5 Li px 124 1.734424 7 Li px - Vector 83 Occ=0.000000D+00 E= 3.931725D-01 - MO Center= -9.6D-03, -2.1D-01, -1.5D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.937480D-01 + MO Center= -1.1D-02, -2.1D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.374125 6 Li s 73 -5.637195 5 Li s - 131 -5.526145 7 Li s 14 5.431000 1 Li s - 69 4.280907 5 Li s 127 4.241003 7 Li s - 98 -4.110172 6 Li s 10 -3.872039 1 Li s - 94 -2.850799 6 Li s 6 -2.776462 1 Li s + 102 6.080022 6 Li s 73 -5.202982 5 Li s + 131 -5.085571 7 Li s 14 4.837170 1 Li s + 69 4.267629 5 Li s 127 4.223154 7 Li s + 98 -3.816565 6 Li s 10 -3.708011 1 Li s + 94 -2.767590 6 Li s 6 -2.706165 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.995079D-01 - MO Center= 4.0D-02, 9.8D-02, 4.1D-02, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 3.992417D-01 + MO Center= 3.6D-02, 1.6D-01, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.579983 1 Li s 102 -14.334560 6 Li s - 98 -7.585692 6 Li s 10 6.868452 1 Li s - 149 3.529582 8 H s 42 -3.347485 3 H s - 150 -3.129501 8 H s 43 2.968156 3 H s - 15 1.824614 1 Li px 17 1.799053 1 Li pz + 14 15.479656 1 Li s 102 -14.561043 6 Li s + 98 -7.297424 6 Li s 10 6.709077 1 Li s + 42 -3.594295 3 H s 149 3.611375 8 H s + 150 -3.234804 8 H s 43 3.010343 3 H s + 15 1.827348 1 Li px 17 1.801885 1 Li pz - Vector 85 Occ=0.000000D+00 E= 4.019712D-01 - MO Center= -4.6D-02, -8.5D-01, -3.3D-02, r^2= 9.0D+00 + Vector 85 Occ=0.000000D+00 E= 4.031752D-01 + MO Center= -4.0D-02, -8.6D-01, -2.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.615016 6 Li s 73 -4.936365 5 Li s - 131 -4.770629 7 Li s 33 4.558541 2 H s - 53 4.468378 4 H s 14 4.184006 1 Li s - 32 -3.636740 2 H s 52 -3.291939 4 H s - 10 -2.454446 1 Li s 42 2.175198 3 H s + 102 5.091558 6 Li s 73 -5.022303 5 Li s + 14 4.858423 1 Li s 131 -4.811366 7 Li s + 33 4.403477 2 H s 53 4.291106 4 H s + 32 -3.765923 2 H s 52 -3.366953 4 H s + 98 -2.683648 6 Li s 10 -2.269305 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.067950D-01 - MO Center= 3.5D-02, 4.5D-02, -1.7D-02, r^2= 9.3D+00 + Vector 86 Occ=0.000000D+00 E= 4.070106D-01 + MO Center= 3.7D-02, 5.1D-02, -1.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.596490 5 Li px 68 1.576435 5 Li pz - 124 -1.529661 7 Li px 126 -1.499717 7 Li pz - 25 1.097353 1 Li dxy 28 -1.097708 1 Li dyz - 142 1.097709 7 Li dxy 84 -1.091731 5 Li dxy - 87 -1.088543 5 Li dyz 116 1.046125 6 Li dyz + 66 1.609455 5 Li px 68 1.591054 5 Li pz + 124 -1.543480 7 Li px 126 -1.507419 7 Li pz + 25 1.120314 1 Li dxy 28 -1.114331 1 Li dyz + 84 -1.108011 5 Li dxy 142 1.109249 7 Li dxy + 87 -1.093221 5 Li dyz 116 1.059896 6 Li dyz - Vector 87 Occ=0.000000D+00 E= 4.106577D-01 - MO Center= -7.2D-03, -2.0D-01, -2.3D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.107872D-01 + MO Center= -7.3D-03, -1.8D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -6.563689 4 H s 131 -6.498953 7 Li s - 32 6.392570 2 H s 73 6.211944 5 Li s - 53 2.807931 4 H s 33 -2.617840 2 H s - 127 2.511862 7 Li s 69 -2.477973 5 Li s - 97 -2.328748 6 Li pz 9 -2.280548 1 Li pz + 52 -6.411407 4 H s 131 -6.329368 7 Li s + 32 6.206604 2 H s 73 6.006060 5 Li s + 53 2.813771 4 H s 33 -2.599598 2 H s + 127 2.459338 7 Li s 69 -2.408097 5 Li s + 97 -2.332504 6 Li pz 9 -2.270013 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.147732D-01 - MO Center= -1.5D-02, 4.7D-01, 3.6D-02, r^2= 8.7D+00 + Vector 88 Occ=0.000000D+00 E= 4.146262D-01 + MO Center= -1.8D-02, 4.6D-01, 3.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.678485 1 Li s 98 -7.082658 6 Li s - 149 -6.663381 8 H s 42 6.538545 3 H s - 102 -4.490145 6 Li s 14 3.701046 1 Li s - 11 2.014584 1 Li px 13 1.980938 1 Li pz - 150 1.929435 8 H s 126 1.918154 7 Li pz + 10 7.773612 1 Li s 98 -7.174170 6 Li s + 149 -6.597087 8 H s 42 6.475163 3 H s + 102 -4.444573 6 Li s 14 3.635092 1 Li s + 11 2.035981 1 Li px 13 2.003088 1 Li pz + 99 1.906125 6 Li px 126 1.908891 7 Li pz - Vector 89 Occ=0.000000D+00 E= 4.355721D-01 - MO Center= -1.8D-02, 4.2D-01, -1.6D-02, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.364254D-01 + MO Center= -2.0D-02, 4.3D-01, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.773477 7 Li s 69 7.703223 5 Li s - 10 -5.536673 1 Li s 98 -4.924860 6 Li s - 150 -3.735131 8 H s 14 3.509337 1 Li s - 43 -3.359065 3 H s 131 -3.178354 7 Li s - 73 -3.116023 5 Li s 102 2.577082 6 Li s + 127 7.629308 7 Li s 69 7.554955 5 Li s + 10 -5.510102 1 Li s 98 -4.757923 6 Li s + 150 -3.775537 8 H s 14 3.587987 1 Li s + 43 -3.242247 3 H s 131 -3.181335 7 Li s + 73 -3.115477 5 Li s 102 2.505539 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.420320D-01 - MO Center= 1.5D-02, 1.2D-01, 9.3D-03, r^2= 9.1D+00 + Vector 90 Occ=0.000000D+00 E= 4.413482D-01 + MO Center= 1.8D-02, 6.7D-02, 1.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.975059 3 H s 102 -4.682890 6 Li s - 14 4.455225 1 Li s 98 4.357606 6 Li s - 150 -4.232870 8 H s 10 -3.312343 1 Li s - 42 -2.644248 3 H s 149 2.329737 8 H s - 115 -1.244859 6 Li dyy 27 1.206014 1 Li dyy + 43 4.877698 3 H s 102 -4.838245 6 Li s + 14 4.453824 1 Li s 98 4.384935 6 Li s + 150 -4.042897 8 H s 10 -3.183974 1 Li s + 42 -2.513451 3 H s 149 2.124134 8 H s + 115 -1.276141 6 Li dyy 117 -1.232319 6 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.459972D-01 - MO Center= -9.9D-03, -1.8D-01, -7.9D-03, r^2= 8.3D+00 + Vector 91 Occ=0.000000D+00 E= 4.485816D-01 + MO Center= -1.1D-02, -2.3D-01, -1.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -6.651035 4 H s 32 6.554695 2 H s - 73 -3.275879 5 Li s 131 3.147707 7 Li s - 33 3.072325 2 H s 53 -2.986840 4 H s - 67 -2.780180 5 Li py 125 2.760024 7 Li py - 86 2.108672 5 Li dyy 144 -2.119174 7 Li dyy + 52 -6.834644 4 H s 32 6.720361 2 H s + 73 -3.707010 5 Li s 131 3.574515 7 Li s + 33 3.201981 2 H s 53 -3.108272 4 H s + 67 -2.671867 5 Li py 125 2.646908 7 Li py + 86 2.042572 5 Li dyy 144 -2.049821 7 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.543045D-01 - MO Center= -5.8D-03, -4.7D-01, 1.1D-03, r^2= 8.8D+00 + Vector 92 Occ=0.000000D+00 E= 4.557340D-01 + MO Center= -6.4D-03, -4.5D-01, 1.7D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.713639 5 Li s 127 4.734927 7 Li s - 33 -4.540010 2 H s 53 -4.547805 4 H s - 102 -4.435392 6 Li s 14 -4.144299 1 Li s - 32 4.147860 2 H s 73 4.127088 5 Li s - 131 4.127713 7 Li s 52 4.067412 4 H s + 69 -4.650558 5 Li s 127 -4.671622 7 Li s + 33 4.567683 2 H s 53 4.580697 4 H s + 32 -4.355775 2 H s 102 4.334873 6 Li s + 52 -4.258627 4 H s 14 4.126363 1 Li s + 73 -4.065986 5 Li s 131 -4.069750 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.643010D-01 - MO Center= -6.3D-02, -4.5D-01, -4.9D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.634210D-01 + MO Center= -5.5D-02, -4.5D-01, -4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.975332 1 Li pz 7 3.911207 1 Li px - 97 3.766959 6 Li pz 95 -3.711311 6 Li px - 28 -2.458114 1 Li dyz 25 2.432087 1 Li dxy - 116 2.394541 6 Li dyz 113 -2.352954 6 Li dxy - 66 2.028004 5 Li px 126 -1.984692 7 Li pz + 9 -3.921895 1 Li pz 7 3.862521 1 Li px + 97 3.755032 6 Li pz 95 -3.703483 6 Li px + 28 -2.434401 1 Li dyz 25 2.410983 1 Li dxy + 116 2.390303 6 Li dyz 113 -2.351846 6 Li dxy + 66 2.009397 5 Li px 126 -1.954353 7 Li pz - Vector 94 Occ=0.000000D+00 E= 4.719070D-01 - MO Center= 4.7D-02, -3.0D-01, 3.8D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.712834D-01 + MO Center= 4.2D-02, -2.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.792673 7 Li s 73 4.762527 5 Li s - 69 -3.447993 5 Li s 127 3.382261 7 Li s - 67 -3.138411 5 Li py 125 3.102458 7 Li py - 97 2.456727 6 Li pz 95 -2.418862 6 Li px - 123 -2.402082 7 Li s 65 2.371253 5 Li s + 131 -4.754877 7 Li s 73 4.717296 5 Li s + 69 -3.484313 5 Li s 127 3.412923 7 Li s + 67 -3.288197 5 Li py 125 3.249539 7 Li py + 123 -2.415659 7 Li s 65 2.384270 5 Li s + 97 2.289497 6 Li pz 95 -2.257374 6 Li px - Vector 95 Occ=0.000000D+00 E= 4.923871D-01 - MO Center= -2.4D-02, -6.1D-01, -2.7D-02, r^2= 9.2D+00 + Vector 95 Occ=0.000000D+00 E= 4.923105D-01 + MO Center= -2.3D-02, -6.1D-01, -2.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.485173 6 Li s 14 11.262644 1 Li s - 8 -4.611666 1 Li py 96 4.503948 6 Li py - 10 4.002155 1 Li s 98 -3.916926 6 Li s - 114 -2.535985 6 Li dxz 149 2.527968 8 H s - 115 2.480053 6 Li dyy 26 2.419620 1 Li dxz + 102 -11.239818 6 Li s 14 11.027723 1 Li s + 8 -4.578756 1 Li py 96 4.468558 6 Li py + 10 3.904532 1 Li s 98 -3.829907 6 Li s + 114 -2.560975 6 Li dxz 149 2.509558 8 H s + 115 2.463050 6 Li dyy 26 2.441427 1 Li dxz - Vector 96 Occ=0.000000D+00 E= 4.993101D-01 - MO Center= 1.1D-02, 1.7D-01, 1.5D-02, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 5.007402D-01 + MO Center= 1.0D-02, 1.9D-01, 1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.794366 3 H s 149 6.371081 8 H s - 32 3.061468 2 H s 52 3.028586 4 H s - 125 -2.641375 7 Li py 67 -2.606727 5 Li py - 33 -2.462258 2 H s 53 -2.456839 4 H s - 68 -2.453997 5 Li pz 126 2.449547 7 Li pz + 42 6.817612 3 H s 149 6.409411 8 H s + 32 2.922633 2 H s 52 2.887129 4 H s + 125 -2.715186 7 Li py 67 -2.682584 5 Li py + 68 -2.415746 5 Li pz 33 -2.399535 2 H s + 53 -2.394680 4 H s 126 2.403244 7 Li pz - Vector 97 Occ=0.000000D+00 E= 5.515695D-01 - MO Center= 1.4D-02, 1.6D-01, 1.5D-02, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.524384D-01 + MO Center= 1.4D-02, 1.7D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -7.349213 6 Li s 73 6.829756 5 Li s - 131 6.836205 7 Li s 14 -6.181631 1 Li s - 123 -5.258003 7 Li s 65 -5.198951 5 Li s - 126 4.831259 7 Li pz 66 4.735087 5 Li px - 68 -4.753032 5 Li pz 96 4.742772 6 Li py + 102 -7.388170 6 Li s 73 6.861586 5 Li s + 131 6.864791 7 Li s 14 -6.196388 1 Li s + 123 -5.289672 7 Li s 65 -5.228698 5 Li s + 126 4.899400 7 Li pz 66 4.802156 5 Li px + 68 -4.822597 5 Li pz 124 -4.761890 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.890982D-01 + MO Center= -5.0D-02, -9.9D-01, -5.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.958247 1 Li s 102 -28.370241 6 Li s + 6 -9.085305 1 Li s 94 8.859386 6 Li s + 7 -7.786065 1 Li px 9 -7.673715 1 Li pz + 95 -7.478056 6 Li px 97 -7.338844 6 Li pz + 26 -4.193303 1 Li dxz 114 4.029881 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.025953D-01 + MO Center= 7.7D-03, 5.9D-01, 1.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.298266 7 Li s 73 15.167888 5 Li s + 126 -5.101960 7 Li pz 66 4.988570 5 Li px + 68 -4.903976 5 Li pz 124 4.844087 7 Li px + 67 4.539087 5 Li py 125 -4.530001 7 Li py + 85 3.305293 5 Li dxz 143 -3.319354 7 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.490295D-01 + MO Center= 2.1D-02, 3.8D-01, 2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.076198 6 Li s 73 -6.366400 5 Li s + 131 -6.357575 7 Li s 14 5.987002 1 Li s + 123 4.660017 7 Li s 65 4.627144 5 Li s + 32 3.776567 2 H s 52 3.747853 4 H s + 42 -3.267266 3 H s 149 -3.021324 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.424461D-01 + MO Center= 8.8D-02, 8.1D-01, 4.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.718818 8 H pz 32 0.705566 2 H s + 9 0.676615 1 Li pz 154 0.678141 8 H px + 52 -0.649694 4 H s 95 0.638696 6 Li px + 7 -0.605714 1 Li px 83 0.589468 5 Li dxx + 97 -0.571460 6 Li pz 66 -0.561674 5 Li px + + Vector 102 Occ=0.000000D+00 E= 8.465560D-01 + MO Center= -4.0D-03, -1.3D-01, 3.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.951536 6 Li s 14 7.636854 1 Li s + 149 -2.428985 8 H s 10 -2.321547 1 Li s + 42 2.252128 3 H s 98 2.156773 6 Li s + 96 2.111085 6 Li py 8 -1.990153 1 Li py + 115 1.559235 6 Li dyy 27 -1.344397 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.506261D-01 + MO Center= -3.7D-02, 6.3D-01, -3.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.653985 2 H s 52 -3.610886 4 H s + 67 -2.021740 5 Li py 125 2.020797 7 Li py + 33 -1.575567 2 H s 53 1.560517 4 H s + 86 1.416513 5 Li dyy 144 -1.392209 7 Li dyy + 145 -1.212769 7 Li dyz 84 1.194658 5 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.568480D-01 + MO Center= 2.0D-02, 5.8D-01, 1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.241183 5 Li s 127 5.234853 7 Li s + 43 -3.050305 3 H s 98 -2.963700 6 Li s + 150 -2.764574 8 H s 10 -2.697908 1 Li s + 6 -2.383614 1 Li s 94 -2.368154 6 Li s + 52 1.667217 4 H s 32 1.487666 2 H s + + Vector 105 Occ=0.000000D+00 E= 8.917961D-01 + MO Center= 1.3D-02, -5.8D-01, 6.4D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.440745 2 H s 52 -4.441746 4 H s + 97 -1.004150 6 Li pz 95 0.990056 6 Li px + 9 -0.919729 1 Li pz 69 0.905694 5 Li s + 127 -0.907919 7 Li s 7 0.896039 1 Li px + 112 -0.894403 6 Li dxx 117 0.884875 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 9.065241D-01 + MO Center= -2.3D-02, -4.0D-01, -2.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099236 1 Li px 9 -1.086582 1 Li pz + 97 1.032694 6 Li pz 24 1.018085 1 Li dxx + 29 -1.013526 1 Li dzz 95 -0.992462 6 Li px + 117 -0.952453 6 Li dzz 112 0.937636 6 Li dxx + 57 0.541655 4 H px 39 -0.534841 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.399074D-01 + MO Center= -9.7D-03, 2.7D-01, 2.2D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.380595 6 Li s 6 4.221562 1 Li s + 149 4.231962 8 H s 42 4.142698 3 H s + 94 3.955410 6 Li s 73 -3.849747 5 Li s + 131 -3.809614 7 Li s 14 3.698253 1 Li s + 69 -1.806964 5 Li s 127 -1.784397 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.678260D-01 + MO Center= 3.2D-03, 2.8D-01, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.349953 1 Li s 102 -11.088758 6 Li s + 42 2.896276 3 H s 149 -2.395513 8 H s + 98 -1.987354 6 Li s 10 1.914547 1 Li s + 94 1.921761 6 Li s 6 -1.686989 1 Li s + 7 -1.563147 1 Li px 9 -1.556434 1 Li pz + + Vector 109 Occ=0.000000D+00 E= 9.954170D-01 + MO Center= -6.6D-03, 9.8D-02, 4.2D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.755767 4 H s 32 3.695710 2 H s + 65 3.038256 5 Li s 123 -3.026099 7 Li s + 53 1.822662 4 H s 33 -1.685410 2 H s + 143 1.360845 7 Li dxz 85 -1.338860 5 Li dxz + 127 -1.113732 7 Li s 125 1.012357 7 Li py + + Vector 110 Occ=0.000000D+00 E= 1.001290D+00 + MO Center= -2.7D-04, -6.1D-01, -1.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.659172 5 Li s 127 2.596190 7 Li s + 33 -2.019376 2 H s 94 -1.940813 6 Li s + 53 -1.910771 4 H s 6 -1.817894 1 Li s + 149 1.297627 8 H s 27 1.111103 1 Li dyy + 123 -1.083602 7 Li s 42 1.016569 3 H s + + Vector 111 Occ=0.000000D+00 E= 1.082579D+00 + MO Center= -6.4D-03, -2.5D-01, -8.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.550645 5 Li s 123 2.523073 7 Li s + 69 1.154636 5 Li s 127 1.142597 7 Li s + 108 -0.932316 6 Li dxz 20 -0.916775 1 Li dxz + 83 -0.837960 5 Li dxx 88 -0.826010 5 Li dzz + 141 -0.828504 7 Li dxx 146 -0.829621 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.115733D+00 + MO Center= -1.4D-02, -4.2D-01, 3.1D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.765838 1 Li dyz 110 0.749199 6 Li dyz + 19 0.743128 1 Li dxy 107 -0.741957 6 Li dxy + 116 -0.594576 6 Li dyz 28 0.591289 1 Li dyz + 25 -0.559526 1 Li dxy 113 0.560520 6 Li dxy + 136 -0.551224 7 Li dxy 81 0.539610 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.122251D+00 + MO Center= -4.3D-02, -1.4D-01, -4.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.035764 2 H s 52 5.015790 4 H s + 65 -3.640905 5 Li s 123 -3.631885 7 Li s + 127 3.153938 7 Li s 69 3.135986 5 Li s + 149 2.882544 8 H s 42 2.852936 3 H s + 10 -2.661251 1 Li s 98 -2.565166 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.149257D+00 + MO Center= 5.6D-02, 3.9D-01, 3.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.654878 1 Li s 94 -2.489619 6 Li s + 41 1.751755 3 H s 148 -1.732327 8 H s + 98 -1.316775 6 Li s 43 -1.257056 3 H s + 10 1.051066 1 Li s 150 0.982473 8 H s + 47 0.898220 3 H px 154 0.899553 8 H px + + Vector 115 Occ=0.000000D+00 E= 1.170733D+00 + MO Center= 3.3D-02, 7.1D-01, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.191260 1 Li s 98 -2.153314 6 Li s + 102 -2.102089 6 Li s 149 2.046697 8 H s + 10 2.013435 1 Li s 42 -1.986072 3 H s + 41 -1.745907 3 H s 148 1.715179 8 H s + 150 1.142562 8 H s 47 -0.984540 3 H px + + Vector 116 Occ=0.000000D+00 E= 1.199437D+00 + MO Center= 3.0D-02, -3.7D-02, -6.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.919857 5 Li s 102 -3.789326 6 Li s + 14 -3.561619 1 Li s 94 3.475168 6 Li s + 6 3.414454 1 Li s 131 3.349301 7 Li s + 65 -2.498119 5 Li s 10 2.216103 1 Li s + 33 -2.226131 2 H s 98 2.047361 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.200765D+00 + MO Center= -4.7D-02, 2.8D-02, 2.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.973779 7 Li s 65 5.461577 5 Li s + 127 -2.360270 7 Li s 69 2.197759 5 Li s + 131 2.096452 7 Li s 141 1.884162 7 Li dxx + 146 1.869923 7 Li dzz 83 -1.730982 5 Li dxx + 88 -1.739301 5 Li dzz 53 -1.515535 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.235252D+00 + MO Center= -1.6D-03, 3.7D-01, 1.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.659667 7 Li s 73 2.623481 5 Li s + 65 -2.355631 5 Li s 123 2.349344 7 Li s + 52 -2.101563 4 H s 32 2.012771 2 H s + 69 -1.376836 5 Li s 127 1.302419 7 Li s + 126 -1.290964 7 Li pz 66 1.268087 5 Li px + + Vector 119 Occ=0.000000D+00 E= 1.251347D+00 + MO Center= -5.4D-03, -7.1D-01, -1.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.430090 6 Li s 6 5.382933 1 Li s + 10 4.314438 1 Li s 98 -4.306302 6 Li s + 96 -1.411528 6 Li py 8 1.336314 1 Li py + 25 1.125394 1 Li dxy 27 -1.121303 1 Li dyy + 112 1.113282 6 Li dxx 116 1.118513 6 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.255023D+00 + MO Center= -6.9D-04, 5.2D-01, 1.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.225493 7 Li s 69 5.173459 5 Li s + 123 4.827104 7 Li s 65 4.760305 5 Li s + 14 3.915375 1 Li s 131 -3.799790 7 Li s + 73 -3.754048 5 Li s 102 3.658633 6 Li s + 43 -3.192545 3 H s 98 -3.059042 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.269304D+00 + MO Center= 1.1D-02, -6.8D-02, 7.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.419742 1 Li pz 95 -1.409424 6 Li px + 97 1.415192 6 Li pz 7 1.354351 1 Li px + 113 -1.187724 6 Li dxy 116 1.186013 6 Li dyz + 28 -1.144854 1 Li dyz 25 1.094353 1 Li dxy + 142 0.992940 7 Li dxy 124 -0.978062 7 Li px + + Vector 122 Occ=0.000000D+00 E= 1.331881D+00 + MO Center= 5.4D-03, -3.8D-01, 3.1D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.669689 2 H s 94 2.683024 6 Li s + 53 2.659991 4 H s 6 2.487895 1 Li s + 32 -2.344156 2 H s 52 -2.337970 4 H s + 149 -1.509593 8 H s 42 -1.461498 3 H s + 43 -1.153631 3 H s 96 1.012097 6 Li py + + Vector 123 Occ=0.000000D+00 E= 1.348638D+00 + MO Center= -1.7D-02, 2.0D-01, -2.6D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.147737 6 Li s 14 2.094733 1 Li s + 41 -1.866813 3 H s 148 1.855351 8 H s + 6 1.766552 1 Li s 94 -1.573944 6 Li s + 43 1.378657 3 H s 150 -1.357119 8 H s + 154 -1.134827 8 H px 156 -1.116856 8 H pz + + Vector 124 Occ=0.000000D+00 E= 1.364215D+00 + MO Center= -2.1D-03, -3.6D-01, -8.6D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.635811 1 Li dxx 23 -0.638761 1 Li dzz + 106 0.635715 6 Li dxx 111 -0.625469 6 Li dzz + 57 0.523435 4 H px 37 -0.517852 2 H px + 59 0.508543 4 H pz 39 -0.504251 2 H pz + 154 0.433189 8 H px 156 -0.426418 8 H pz + + Vector 125 Occ=0.000000D+00 E= 1.384997D+00 + MO Center= -1.4D-02, -1.9D-01, -1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.288381 7 Li s 65 2.260732 5 Li s + 73 1.244430 5 Li s 131 -1.226310 7 Li s + 33 -1.168747 2 H s 53 1.166912 4 H s + 69 -1.105473 5 Li s 127 1.104472 7 Li s + 79 -0.781134 5 Li dxz 137 0.782019 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.389007D+00 + MO Center= 1.2D-04, -3.9D-01, -1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.906047 6 Li s 6 5.781149 1 Li s + 102 4.541628 6 Li s 14 -4.457066 1 Li s + 43 -2.147481 3 H s 150 2.115879 8 H s + 98 -2.007926 6 Li s 10 1.904680 1 Li s + 42 1.564194 3 H s 149 -1.562239 8 H s + + Vector 127 Occ=0.000000D+00 E= 1.415844D+00 + MO Center= 1.2D-02, -1.5D-01, 1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.451525 6 Li s 14 6.305627 1 Li s + 6 4.477541 1 Li s 94 -4.238781 6 Li s + 42 -2.522254 3 H s 149 2.523998 8 H s + 43 2.135612 3 H s 150 -2.144530 8 H s + 41 -2.088468 3 H s 148 2.080838 8 H s + + Vector 128 Occ=0.000000D+00 E= 1.434802D+00 + MO Center= -8.5D-03, 2.6D-02, -1.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.278702 5 Li s 123 2.267848 7 Li s + 94 -2.085813 6 Li s 6 -1.934275 1 Li s + 14 1.438478 1 Li s 131 -1.039312 7 Li s + 73 -0.939474 5 Li s 32 0.810763 2 H s + 52 0.794729 4 H s 82 -0.638274 5 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.435617D+00 + MO Center= 2.2D-02, 4.7D-01, 4.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 -0.641827 7 Li dxx 49 -0.634007 3 H pz + 154 -0.625282 8 H px 47 0.591121 3 H px + 156 0.592019 8 H pz 77 -0.572055 5 Li dxx + 82 0.545059 5 Li dzz 140 0.489464 7 Li dzz + 73 -0.431958 5 Li s 111 -0.423089 6 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.475206D+00 + MO Center= -2.3D-02, -6.3D-01, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.976998 5 Li s 131 -5.979818 7 Li s + 65 2.810958 5 Li s 123 -2.822578 7 Li s + 33 -1.798009 2 H s 53 1.800119 4 H s + 86 -1.741552 5 Li dyy 144 1.737000 7 Li dyy + 146 1.550677 7 Li dzz 83 -1.538723 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.526427D+00 + MO Center= -6.4D-03, -2.4D-01, -1.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.834915 6 Li s 6 4.801640 1 Li s + 65 3.858063 5 Li s 123 3.808485 7 Li s + 102 -2.695857 6 Li s 14 -2.682058 1 Li s + 73 2.642258 5 Li s 131 2.606632 7 Li s + 69 -2.186747 5 Li s 127 -2.195918 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.583070D+00 + MO Center= 7.1D-03, 7.0D-01, 1.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.714222 5 Li s 131 -2.692690 7 Li s + 123 -1.863985 7 Li s 65 1.747241 5 Li s + 144 1.197206 7 Li dyy 86 -1.153306 5 Li dyy + 146 1.032342 7 Li dzz 141 1.012356 7 Li dxx + 83 -0.979639 5 Li dxx 32 -0.968594 2 H s + + Vector 133 Occ=0.000000D+00 E= 1.615164D+00 + MO Center= -7.7D-03, -4.3D-02, -9.1D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.615716 1 Li s 94 12.466581 6 Li s + 65 10.997766 5 Li s 123 11.004909 7 Li s + 24 -4.765758 1 Li dxx 29 -4.756543 1 Li dzz + 112 -4.695315 6 Li dxx 117 -4.676964 6 Li dzz + 86 -4.470108 5 Li dyy 144 -4.470791 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.674768D+00 + MO Center= 1.5D-02, 7.0D-01, 6.0D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.401151 5 Li s 123 -15.341490 7 Li s + 86 -6.431536 5 Li dyy 144 6.400567 7 Li dyy + 83 -6.229049 5 Li dxx 88 -6.213823 5 Li dzz + 146 6.223528 7 Li dzz 141 6.176531 7 Li dxx + 131 -4.222439 7 Li s 73 4.195914 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.735393D+00 + MO Center= 3.1D-01, -2.6D-01, 3.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.780190 6 Li s 6 8.696029 1 Li s + 123 -8.564814 7 Li s 65 -8.499301 5 Li s + 102 8.388566 6 Li s 115 -6.706416 6 Li dyy + 112 -6.642064 6 Li dxx 117 -6.632030 6 Li dzz + 141 4.556324 7 Li dxx 88 4.527666 5 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.737207D+00 + MO Center= -3.4D-01, -1.0D+00, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.312488 1 Li s 102 -17.384095 6 Li s + 6 15.322693 1 Li s 94 -9.776219 6 Li s + 24 -7.660014 1 Li dxx 29 -7.642294 1 Li dzz + 27 -7.048688 1 Li dyy 112 5.212399 6 Li dxx + 117 5.189141 6 Li dzz 115 4.572159 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.317369D+00 + MO Center= 3.7D-02, 1.2D+00, 4.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.979796 8 H s 41 4.951536 3 H s + 149 2.473740 8 H s 42 -2.451647 3 H s + 6 -2.378576 1 Li s 94 2.327128 6 Li s + 154 1.409511 8 H px 47 1.395133 3 H px + 156 1.384612 8 H pz 49 1.376052 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.512089D+00 + MO Center= 1.7D-02, 2.5D-01, -5.0D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.508389 4 H s 32 2.439646 2 H s + 42 -1.800983 3 H s 149 -1.723123 8 H s + 51 -1.526346 4 H s 31 -1.481823 2 H s + 41 1.370222 3 H s 148 1.299868 8 H s + 40 -0.861611 3 H s 50 0.852616 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.585061D+00 + MO Center= -2.2D-02, -7.3D-01, -9.7D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.238089 2 H s 52 -3.192115 4 H s + 31 -2.281682 2 H s 51 2.263863 4 H s + 131 -1.637423 7 Li s 73 1.620744 5 Li s + 30 1.190899 2 H s 50 -1.180355 4 H s + 33 -0.950829 2 H s 53 0.947444 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.686131D+00 + MO Center= 4.3D-04, 2.7D-01, 1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.028239 6 Li s 73 -1.821413 5 Li s + 131 -1.819791 7 Li s 14 1.785780 1 Li s + 31 1.697865 2 H s 42 -1.687324 3 H s + 51 1.681203 4 H s 149 -1.584976 8 H s + 41 1.481672 3 H s 148 1.388005 8 H s + + Vector 141 Occ=0.000000D+00 E= 2.949091D+00 + MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.364233 7 Li s 14 1.350899 1 Li s + 69 1.357375 5 Li s 131 -1.228590 7 Li s + 73 -1.209951 5 Li s 94 -1.193286 6 Li s + 6 -1.169531 1 Li s 102 1.048947 6 Li s + 43 -0.985574 3 H s 98 -0.945389 6 Li s + + Vector 142 Occ=0.000000D+00 E= 3.497352D+00 + MO Center= 2.2D-01, -8.1D-01, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.743356 1 Li s 94 -1.731050 6 Li s + 98 0.959385 6 Li s 10 -0.935155 1 Li s + 54 -0.742788 4 H px 56 -0.731171 4 H pz + 57 0.689056 4 H px 59 0.678911 4 H pz + 115 0.641490 6 Li dyy 27 -0.638292 1 Li dyy + + Vector 143 Occ=0.000000D+00 E= 3.498449D+00 + MO Center= -2.5D-01, -8.3D-01, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.749077 2 H px 36 0.733391 2 H pz + 37 -0.696345 2 H px 39 -0.681362 2 H pz + 9 -0.660478 1 Li pz 95 -0.657146 6 Li px + 97 0.655450 6 Li pz 7 0.640441 1 Li px + 54 -0.573926 4 H px 56 -0.568260 4 H pz + + Vector 144 Occ=0.000000D+00 E= 3.537622D+00 + MO Center= -2.0D-02, -8.4D-01, -1.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.726907 5 Li s 123 -1.727862 7 Li s + 38 0.778875 2 H py 58 -0.780344 4 H py + 35 -0.774856 2 H py 55 0.775947 4 H py + 73 -0.588290 5 Li s 131 0.582189 7 Li s + 141 0.503379 7 Li dxx 88 -0.500591 5 Li dzz + + Vector 145 Occ=0.000000D+00 E= 3.572046D+00 + MO Center= -1.2D-02, -8.4D-01, -2.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.166891 5 Li s 127 -1.161770 7 Li s + 69 -1.154924 5 Li s 123 1.144464 7 Li s + 10 0.995473 1 Li s 98 0.980097 6 Li s + 58 -0.861506 4 H py 6 -0.856811 1 Li s + 38 -0.851836 2 H py 94 -0.827922 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.677597D+00 + MO Center= -2.3D-02, -7.8D-01, -1.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.928660 4 H s 32 1.909072 2 H s + 65 1.574889 5 Li s 123 -1.581714 7 Li s + 33 -0.630622 2 H s 53 0.628376 4 H s + 56 0.565041 4 H pz 34 -0.559401 2 H px + 59 -0.554091 4 H pz 37 0.547265 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.688428D+00 + MO Center= 1.5D-02, 5.7D-01, -1.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.768739 1 Li s 42 1.627691 3 H s + 73 -1.589959 5 Li s 131 -1.592808 7 Li s + 102 1.569957 6 Li s 149 1.559812 8 H s + 94 1.536296 6 Li s 6 1.452974 1 Li s + 45 0.777598 3 H py 152 0.708159 8 H py + + Vector 148 Occ=0.000000D+00 E= 3.709720D+00 + MO Center= 2.4D-01, 1.4D+00, 2.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.896275 8 H pz 154 -0.880076 8 H px + 153 -0.855233 8 H pz 151 0.847773 8 H px + 65 0.610840 5 Li s 123 -0.610692 7 Li s + 47 0.421729 3 H px 49 -0.422480 3 H pz + 46 0.412357 3 H pz 44 -0.401855 3 H px + + Vector 149 Occ=0.000000D+00 E= 3.714633D+00 + MO Center= 5.7D-02, 1.3D+00, 6.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.854750 6 Li s 14 3.619237 1 Li s + 94 1.592304 6 Li s 6 -1.571932 1 Li s + 149 -1.204211 8 H s 42 1.047858 3 H s + 152 -0.951687 8 H py 155 0.899711 8 H py + 45 0.866517 3 H py 48 -0.843014 3 H py + + Vector 150 Occ=0.000000D+00 E= 3.715735D+00 + MO Center= -1.7D-01, 1.4D+00, -1.6D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.835032 5 Li s 123 -1.842303 7 Li s + 73 -0.939681 5 Li s 131 0.926263 7 Li s + 47 -0.921277 3 H px 49 0.914089 3 H pz + 46 -0.880648 3 H pz 44 0.850227 3 H px + 144 0.633734 7 Li dyy 86 -0.626761 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 3.845433D+00 + MO Center= -1.6D-02, -8.0D-02, -7.0D-04, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.024894 2 H s 52 2.997998 4 H s + 102 2.279853 6 Li s 14 2.111697 1 Li s + 73 -2.074107 5 Li s 131 -2.064717 7 Li s + 42 1.655641 3 H s 149 1.589383 8 H s + 7 -1.235018 1 Li px 95 1.236104 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.314487D+00 + MO Center= -1.3D-02, 1.1D+00, -7.1D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.588902 6 Li s 149 1.545883 8 H s + 42 -1.487012 3 H s 6 1.465455 1 Li s + 14 1.445546 1 Li s 94 -1.110913 6 Li s + 43 1.046194 3 H s 41 -1.008154 3 H s + 148 0.969978 8 H s 150 -0.966515 8 H s + + Vector 153 Occ=0.000000D+00 E= 4.324544D+00 + MO Center= 5.7D-02, 1.3D-02, 3.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.624792 5 Li s 123 2.585794 7 Li s + 94 -1.819279 6 Li s 6 -1.539914 1 Li s + 60 -0.875095 5 Li s 118 -0.858802 7 Li s + 61 0.818359 5 Li s 89 0.818326 6 Li s + 119 0.804548 7 Li s 90 -0.784569 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.361530D+00 + MO Center= -8.8D-03, 8.3D-01, 3.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.082530 7 Li s 65 3.022131 5 Li s + 118 1.168714 7 Li s 60 -1.148053 5 Li s + 119 -1.032776 7 Li s 61 1.013805 5 Li s + 138 0.717059 7 Li dyy 80 -0.705263 5 Li dyy + 127 0.698773 7 Li s 69 -0.692819 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.393246D+00 + MO Center= -1.1D-01, -6.9D-01, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.433136 1 Li s 102 3.441588 6 Li s + 6 3.212157 1 Li s 94 -2.873428 6 Li s + 10 -1.409587 1 Li s 98 1.349045 6 Li s + 1 -1.160475 1 Li s 2 1.098870 1 Li s + 89 1.021884 6 Li s 90 -0.984374 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.404930D+00 + MO Center= 9.9D-02, -2.1D-01, 7.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.440023 5 Li s 94 2.414392 6 Li s + 123 2.413638 7 Li s 6 1.986420 1 Li s + 89 -0.938306 6 Li s 1 -0.770943 1 Li s + 90 0.772455 6 Li s 60 -0.755848 5 Li s + 118 -0.742392 7 Li s 106 -0.697864 6 Li dxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.280071D+00 + Vector 1 Occ=1.000000D+00 E=-2.279202D+00 MO Center= 1.1D+00, 8.4D-01, -1.1D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.598893 5 Li s 61 0.385747 5 Li s - 118 0.162533 7 Li s + 60 0.598942 5 Li s 61 0.385783 5 Li s + 118 0.162339 7 Li s 119 0.104853 7 Li s + 73 0.058647 5 Li s 83 -0.054417 5 Li dxx + 86 -0.054427 5 Li dyy 88 -0.054433 5 Li dzz + 65 0.049036 5 Li s 66 0.044417 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.279909D+00 + Vector 2 Occ=1.000000D+00 E=-2.279041D+00 MO Center= -1.0D+00, 8.3D-01, 1.1D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.598980 7 Li s 119 0.385589 7 Li s - 60 -0.162862 5 Li s + 118 0.599029 7 Li s 119 0.385633 7 Li s + 60 -0.162664 5 Li s 61 -0.104429 5 Li s + 131 0.058009 7 Li s 123 0.057460 7 Li s + 144 -0.056855 7 Li dyy 146 -0.054833 7 Li dzz + 141 -0.054071 7 Li dxx 69 -0.042404 5 Li s - Vector 3 Occ=1.000000D+00 E=-2.262667D+00 - MO Center= -2.5D-01, -1.0D+00, -2.5D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.262099D+00 + MO Center= -2.7D-01, -1.0D+00, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.492659 1 Li s 89 0.375997 6 Li s - 2 0.317160 1 Li s 90 0.242654 6 Li s + 1 0.496711 1 Li s 89 0.370620 6 Li s + 2 0.319832 1 Li s 90 0.239294 6 Li s + 6 0.068919 1 Li s 94 0.063802 6 Li s + 14 0.052882 1 Li s 24 -0.048469 1 Li dxx + 29 -0.048484 1 Li dzz 27 -0.045290 1 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.261629D+00 - MO Center= 2.2D-01, -1.0D+00, 2.1D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.261069D+00 + MO Center= 2.4D-01, -1.0D+00, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.493513 6 Li s 1 -0.377107 1 Li s - 90 0.315332 6 Li s 102 0.307442 6 Li s - 14 -0.304897 1 Li s 2 -0.240358 1 Li s + 89 0.497552 6 Li s 1 -0.371739 1 Li s + 90 0.318007 6 Li s 102 0.303683 6 Li s + 14 -0.300790 1 Li s 2 -0.236945 1 Li s + 98 0.094590 6 Li s 10 -0.085527 1 Li s + 112 -0.052527 6 Li dxx 117 -0.052196 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.485612D-01 + Vector 5 Occ=1.000000D+00 E=-6.436340D-01 MO Center= 3.2D-02, 1.3D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.237437 3 H s 148 0.237294 8 H s - 40 0.181002 3 H s 147 0.180826 8 H s - 42 0.170168 3 H s 149 0.169324 8 H s + 41 0.236926 3 H s 148 0.236783 8 H s + 40 0.179328 3 H s 147 0.179149 8 H s + 42 0.169927 3 H s 149 0.169098 8 H s + 65 0.097954 5 Li s 123 0.098127 7 Li s + 69 0.070255 5 Li s 127 0.070424 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.708609D-01 - MO Center= -1.7D-02, -7.2D-01, -1.4D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.704935D-01 + MO Center= -1.7D-02, -7.1D-01, -1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.251938 2 H s 52 0.251079 4 H s - 31 0.190576 2 H s 51 0.189764 4 H s - 6 0.177324 1 Li s 94 0.176639 6 Li s - 30 0.150255 2 H s + 32 0.252157 2 H s 52 0.251287 4 H s + 31 0.190176 2 H s 51 0.189349 4 H s + 6 0.175730 1 Li s 94 0.175063 6 Li s + 30 0.150225 2 H s 50 0.149607 4 H s + 65 0.091208 5 Li s 123 0.091268 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.301455D-01 - MO Center= -1.2D-02, -7.8D-01, -2.2D-02, r^2= 3.1D+00 + Vector 7 Occ=1.000000D+00 E=-4.292277D-01 + MO Center= -1.2D-02, -7.7D-01, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.254754 2 H s 52 -0.255571 4 H s - 31 0.210119 2 H s 51 -0.210727 4 H s - 30 0.163360 2 H s 50 -0.163883 4 H s + 32 0.254779 2 H s 52 -0.255624 4 H s + 31 0.209876 2 H s 51 -0.210496 4 H s + 30 0.163495 2 H s 50 -0.164029 4 H s + 65 -0.117566 5 Li s 123 0.116887 7 Li s + 73 -0.108533 5 Li s 131 0.108761 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.560640D-01 - MO Center= 2.7D-03, 5.1D-01, 5.6D-03, r^2= 6.8D+00 + Vector 8 Occ=0.000000D+00 E=-1.561063D-01 + MO Center= 3.0D-03, 5.1D-01, 5.9D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.781579 6 Li s 14 0.764280 1 Li s - 42 0.356684 3 H s 149 -0.355163 8 H s - 6 0.226343 1 Li s 94 -0.224232 6 Li s - 98 -0.196586 6 Li s 10 0.194728 1 Li s + 102 -0.784475 6 Li s 14 0.767910 1 Li s + 42 0.354722 3 H s 149 -0.353272 8 H s + 6 0.223732 1 Li s 94 -0.221658 6 Li s + 98 -0.196877 6 Li s 10 0.195176 1 Li s + 43 0.148577 3 H s 150 -0.146946 8 H s - Vector 9 Occ=0.000000D+00 E=-1.247953D-01 - MO Center= 1.9D-02, 5.0D-01, 9.9D-03, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E=-1.247212D-01 + MO Center= 1.8D-02, 4.5D-01, 8.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.209302 5 Li s 127 0.207265 7 Li s - 65 0.186849 5 Li s 102 0.185367 6 Li s - 123 0.185037 7 Li s 14 0.168008 1 Li s - 33 0.166299 2 H s 53 0.165731 4 H s + 69 0.207686 5 Li s 127 0.205699 7 Li s + 102 0.192063 6 Li s 65 0.183440 5 Li s + 123 0.181626 7 Li s 14 0.175215 1 Li s + 33 0.166898 2 H s 53 0.166366 4 H s + 32 -0.133049 2 H s 52 -0.133607 4 H s - Vector 10 Occ=0.000000D+00 E=-1.093054D-01 - MO Center= 1.2D-02, -1.8D+00, -9.8D-02, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.092171D-01 + MO Center= -7.2D-03, -1.8D+00, -7.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.643298 1 Li s 73 -0.641940 5 Li s - 102 0.643393 6 Li s 131 -0.581352 7 Li s - 69 -0.412476 5 Li s 127 -0.373944 7 Li s - 65 -0.352875 5 Li s 10 0.332285 1 Li s - 98 0.325153 6 Li s 123 -0.320970 7 Li s + 14 0.647287 1 Li s 102 0.645025 6 Li s + 73 -0.632857 5 Li s 131 -0.599758 7 Li s + 69 -0.405460 5 Li s 127 -0.382740 7 Li s + 65 -0.345519 5 Li s 10 0.333851 1 Li s + 98 0.326545 6 Li s 123 -0.327017 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.089472D-01 - MO Center= -1.9D-02, 1.5D+00, 9.7D-02, r^2= 1.3D+01 + Vector 11 Occ=0.000000D+00 E=-1.086672D-01 + MO Center= 6.4D-04, 1.5D+00, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.943588 7 Li s 73 0.899553 5 Li s - 127 -0.554695 7 Li s 69 0.525920 5 Li s - 123 -0.463502 7 Li s 65 0.439477 5 Li s - 52 -0.213130 4 H s 32 0.209438 2 H s - 33 0.193407 2 H s 53 -0.189108 4 H s + 131 -0.945370 7 Li s 73 0.918543 5 Li s + 127 -0.549349 7 Li s 69 0.532134 5 Li s + 123 -0.456246 7 Li s 65 0.442229 5 Li s + 52 -0.213788 4 H s 32 0.212017 2 H s + 33 0.196435 2 H s 53 -0.194343 4 H s - Vector 12 Occ=0.000000D+00 E=-9.012857D-02 - MO Center= -1.8D-02, -9.1D-02, -2.3D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.987274D-02 + MO Center= -1.7D-02, -9.4D-02, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.217928 1 Li pz 7 0.214330 1 Li px - 97 0.215029 6 Li pz 95 -0.211680 6 Li px - 13 -0.169464 1 Li pz 124 0.170088 7 Li px - 101 0.169167 6 Li pz 11 0.167151 1 Li px - 68 -0.167467 5 Li pz 66 -0.165152 5 Li px + 9 -0.217541 1 Li pz 7 0.213949 1 Li px + 97 0.214632 6 Li pz 95 -0.211316 6 Li px + 13 -0.171329 1 Li pz 101 0.171041 6 Li pz + 11 0.168962 1 Li px 124 0.169210 7 Li px + 68 -0.166597 5 Li pz 99 -0.167038 6 Li px - Vector 13 Occ=0.000000D+00 E=-8.517642D-02 - MO Center= -2.4D-01, -1.3D+00, -2.4D-01, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-8.532421D-02 + MO Center= -2.1D-01, -1.3D+00, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.015152 1 Li s 102 -1.606200 6 Li s - 10 1.148248 1 Li s 98 -1.042843 6 Li s - 43 -0.940047 3 H s 150 0.906766 8 H s - 6 0.360060 1 Li s 42 -0.337831 3 H s - 94 -0.325531 6 Li s 149 0.316909 8 H s + 14 2.009208 1 Li s 102 -1.664501 6 Li s + 10 1.130683 1 Li s 98 -1.042655 6 Li s + 43 -0.924082 3 H s 150 0.897625 8 H s + 6 0.357036 1 Li s 42 -0.333197 3 H s + 94 -0.327059 6 Li s 149 0.316050 8 H s - Vector 14 Occ=0.000000D+00 E=-8.214494D-02 - MO Center= 2.3D-01, 6.3D-01, 2.3D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.193194D-02 + MO Center= 2.0D-01, 6.4D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.127127 6 Li s 131 -1.937534 7 Li s - 73 -1.921782 5 Li s 14 1.707594 1 Li s - 98 0.714137 6 Li s 10 0.430093 1 Li s - 53 -0.413266 4 H s 33 -0.410377 2 H s - 104 0.319826 6 Li py 16 0.316551 1 Li py + 102 -2.078122 6 Li s 131 1.913267 7 Li s + 73 1.894703 5 Li s 14 -1.703299 1 Li s + 98 -0.689446 6 Li s 10 -0.441849 1 Li s + 53 0.409449 4 H s 33 0.406363 2 H s + 104 -0.317358 6 Li py 16 -0.313753 1 Li py - Vector 15 Occ=0.000000D+00 E=-6.228786D-02 - MO Center= 8.1D-02, 1.4D+00, 3.4D-03, r^2= 2.9D+01 + Vector 15 Occ=0.000000D+00 E=-6.204882D-02 + MO Center= 8.2D-02, 1.4D+00, -4.0D-04, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.554981 1 Li s 98 0.529027 6 Li s - 102 0.402234 6 Li s 14 0.396359 1 Li s - 43 -0.310547 3 H s 73 -0.286833 5 Li s - 127 -0.284750 7 Li s 131 -0.280815 7 Li s - 6 0.277463 1 Li s 75 0.275846 5 Li py + 10 0.566634 1 Li s 98 0.543542 6 Li s + 102 0.417322 6 Li s 14 0.398933 1 Li s + 43 -0.311802 3 H s 73 -0.295249 5 Li s + 127 -0.295170 7 Li s 131 -0.292670 7 Li s + 6 0.276323 1 Li s 75 0.275765 5 Li py - Vector 16 Occ=0.000000D+00 E=-5.992007D-02 - MO Center= -4.4D-02, -1.2D+00, 2.2D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-5.985172D-02 + MO Center= -4.8D-02, -1.2D+00, 2.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.757544 5 Li s 127 -0.751344 7 Li s - 73 0.400281 5 Li s 131 -0.380819 7 Li s - 133 -0.366140 7 Li py 75 0.355072 5 Li py - 65 0.334651 5 Li s 123 -0.331056 7 Li s - 129 -0.207626 7 Li py 71 0.200102 5 Li py + 69 0.769734 5 Li s 127 -0.763007 7 Li s + 133 -0.369013 7 Li py 75 0.358070 5 Li py + 73 0.338939 5 Li s 65 0.333461 5 Li s + 123 -0.329676 7 Li s 131 -0.321108 7 Li s + 129 -0.206522 7 Li py 71 0.198474 5 Li py - Vector 17 Occ=0.000000D+00 E=-5.224603D-02 - MO Center= -1.2D-01, 1.9D+00, -1.1D-01, r^2= 5.2D+01 + Vector 17 Occ=0.000000D+00 E=-5.202204D-02 + MO Center= -1.1D-01, 1.9D+00, -1.1D-01, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.462887 6 Li s 14 10.382709 1 Li s - 98 -1.699207 6 Li s 10 1.675472 1 Li s - 15 1.266372 1 Li px 17 1.247477 1 Li pz - 103 1.243705 6 Li px 105 1.224707 6 Li pz - 132 0.666096 7 Li px 76 0.655874 5 Li pz + 102 -10.063438 6 Li s 14 9.987092 1 Li s + 98 -1.720099 6 Li s 10 1.696989 1 Li s + 15 1.220890 1 Li px 17 1.203197 1 Li pz + 103 1.199111 6 Li px 105 1.180933 6 Li pz + 132 0.652834 7 Li px 76 0.643585 5 Li pz - Vector 18 Occ=0.000000D+00 E=-5.079433D-02 - MO Center= 1.3D-01, 9.4D-02, 1.3D-01, r^2= 6.6D+01 + Vector 18 Occ=0.000000D+00 E=-5.056691D-02 + MO Center= 1.3D-01, 3.1D-02, 1.3D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.630617 5 Li s 131 1.617623 7 Li s - 102 -1.138733 6 Li s 104 -0.501150 6 Li py - 103 0.480072 6 Li px 105 0.471500 6 Li pz - 16 -0.442667 1 Li py 14 -0.411623 1 Li s - 15 -0.408987 1 Li px 17 -0.402955 1 Li pz + 73 1.616803 5 Li s 131 1.605077 7 Li s + 102 -1.089709 6 Li s 104 -0.494669 6 Li py + 103 0.468896 6 Li px 105 0.460222 6 Li pz + 16 -0.440937 1 Li py 14 -0.429246 1 Li s + 15 -0.405155 1 Li px 17 -0.399101 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.338412D-02 - MO Center= 8.7D-02, 3.9D+00, 6.6D-02, r^2= 5.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.313171D-02 + MO Center= 8.5D-02, 3.9D+00, 6.4D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.136975 5 Li s 131 -10.057435 7 Li s - 75 -2.080449 5 Li py 133 2.050169 7 Li py - 134 1.772833 7 Li pz 74 -1.750470 5 Li px - 76 1.700156 5 Li pz 132 -1.671026 7 Li px - 105 0.746370 6 Li pz 15 -0.726670 1 Li px + 73 9.914067 5 Li s 131 -9.846840 7 Li s + 75 -2.039706 5 Li py 133 2.011370 7 Li py + 134 1.751102 7 Li pz 74 -1.727795 5 Li px + 76 1.680879 5 Li pz 132 -1.652710 7 Li px + 105 0.725026 6 Li pz 15 -0.704858 1 Li px - Vector 20 Occ=0.000000D+00 E=-4.216232D-02 - MO Center= -1.1D-01, -3.1D+00, -1.0D-01, r^2= 6.5D+01 + Vector 20 Occ=0.000000D+00 E=-4.194447D-02 + MO Center= -1.1D-01, -3.0D+00, -1.0D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.512125 1 Li s 131 -14.339514 7 Li s - 73 -14.125044 5 Li s 102 13.859400 6 Li s - 104 2.989088 6 Li py 16 2.968813 1 Li py - 133 1.937893 7 Li py 75 1.923589 5 Li py - 134 1.907000 7 Li pz 74 1.848019 5 Li px + 14 14.058171 1 Li s 131 -13.914011 7 Li s + 73 -13.672502 5 Li s 102 13.445896 6 Li s + 104 2.924759 6 Li py 16 2.902551 1 Li py + 133 1.885668 7 Li py 75 1.868457 5 Li py + 134 1.867874 7 Li pz 74 1.805512 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.850231D-02 - MO Center= -2.6D-02, 8.3D-01, -2.6D-02, r^2= 6.9D+01 + Vector 21 Occ=0.000000D+00 E=-3.821233D-02 + MO Center= -2.3D-02, 8.2D-01, -2.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.300726 7 Li px 76 1.274991 5 Li pz - 74 1.266705 5 Li px 134 -1.236224 7 Li pz - 131 -0.256740 7 Li s 73 0.203988 5 Li s - 17 0.181632 1 Li pz 101 0.172268 6 Li pz - 13 -0.168012 1 Li pz 99 -0.168227 6 Li px + 132 -1.287383 7 Li px 74 1.255203 5 Li px + 76 1.260059 5 Li pz 134 -1.226826 7 Li pz + 131 -0.240315 7 Li s 17 0.194000 1 Li pz + 73 0.184561 5 Li s 15 -0.170842 1 Li px + 101 0.171456 6 Li pz 13 -0.167566 1 Li pz - Vector 22 Occ=0.000000D+00 E=-3.771549D-02 - MO Center= -6.0D-01, 1.0D+00, -5.7D-01, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.742345D-02 + MO Center= -8.1D-01, 9.6D-01, -7.8D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.183620 1 Li s 131 -3.682388 7 Li s - 73 -3.634698 5 Li s 15 1.747989 1 Li px - 17 1.718299 1 Li pz 75 1.520279 5 Li py - 133 1.525300 7 Li py 103 -0.659375 6 Li px - 105 -0.644399 6 Li pz 134 0.576098 7 Li pz + 14 8.424815 1 Li s 131 -3.698189 7 Li s + 73 -3.622079 5 Li s 15 1.926410 1 Li px + 17 1.899462 1 Li pz 133 1.517236 7 Li py + 75 1.506675 5 Li py 102 -1.121580 6 Li s + 104 -0.656262 6 Li py 134 0.576494 7 Li pz - Vector 23 Occ=0.000000D+00 E=-3.728713D-02 - MO Center= 5.9D-01, -3.1D+00, 5.6D-01, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.710508D-02 + MO Center= 8.0D-01, -3.0D+00, 7.7D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.885777 6 Li s 14 20.128792 1 Li s - 103 3.427914 6 Li px 105 3.388062 6 Li pz - 15 3.046779 1 Li px 17 3.055606 1 Li pz - 104 -2.477991 6 Li py 16 2.204564 1 Li py - 73 0.973086 5 Li s 98 -0.887909 6 Li s + 102 21.488718 6 Li s 14 -19.257247 1 Li s + 103 -3.415086 6 Li px 105 -3.375509 6 Li pz + 15 -2.884562 1 Li px 17 -2.897122 1 Li pz + 104 2.426992 6 Li py 16 -2.171928 1 Li py + 73 -1.209131 5 Li s 131 -1.028714 7 Li s - Vector 24 Occ=0.000000D+00 E=-3.567665D-02 - MO Center= -4.7D-02, -2.3D+00, -4.3D-02, r^2= 4.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.543072D-02 + MO Center= -4.8D-02, -2.2D+00, -4.2D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.424364 7 Li s 73 15.340653 5 Li s - 133 3.452047 7 Li py 75 -3.434132 5 Li py - 15 -2.931653 1 Li px 17 2.930108 1 Li pz - 103 -2.855229 6 Li px 105 2.845400 6 Li pz - 71 -0.524536 5 Li py 129 0.524017 7 Li py + 131 -15.096134 7 Li s 73 15.000263 5 Li s + 133 3.455261 7 Li py 75 -3.435743 5 Li py + 15 -2.911075 1 Li px 17 2.909492 1 Li pz + 103 -2.836964 6 Li px 105 2.826765 6 Li pz + 71 -0.532974 5 Li py 129 0.533229 7 Li py - Vector 25 Occ=0.000000D+00 E=-3.042946D-02 - MO Center= -5.5D-03, -1.1D+00, -8.1D-03, r^2= 7.2D+01 + Vector 25 Occ=0.000000D+00 E=-3.023457D-02 + MO Center= -6.2D-03, -1.1D+00, -8.2D-03, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -5.257630 6 Li px 17 -5.227848 1 Li pz - 105 5.235355 6 Li pz 15 5.059710 1 Li px - 74 3.675917 5 Li px 76 3.508064 5 Li pz - 134 -3.517826 7 Li pz 132 -3.490399 7 Li px - 99 -0.339709 6 Li px 13 -0.337796 1 Li pz + 17 -5.178037 1 Li pz 103 -5.199376 6 Li px + 105 5.180181 6 Li pz 15 5.007952 1 Li px + 74 3.638920 5 Li px 76 3.476666 5 Li pz + 134 -3.490730 7 Li pz 132 -3.460796 7 Li px + 13 -0.348981 1 Li pz 99 -0.350040 6 Li px - Vector 26 Occ=0.000000D+00 E=-3.001335D-02 - MO Center= 3.7D-02, -5.6D-01, 4.6D-02, r^2= 7.6D+01 + Vector 26 Occ=0.000000D+00 E=-2.978197D-02 + MO Center= 2.1D-02, -5.7D-01, 2.9D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.897778 1 Li py 104 -6.832636 6 Li py - 105 -3.480538 6 Li pz 132 3.404124 7 Li px - 15 -3.327278 1 Li px 103 -3.330832 6 Li px - 134 3.254212 7 Li pz 74 3.201306 5 Li px - 76 3.214649 5 Li pz 17 -3.087673 1 Li pz + 16 6.849708 1 Li py 104 -6.728669 6 Li py + 105 -3.507906 6 Li pz 103 -3.363599 6 Li px + 15 -3.335450 1 Li px 132 3.350926 7 Li px + 134 3.224216 7 Li pz 74 3.180857 5 Li px + 76 3.160498 5 Li pz 17 -3.104689 1 Li pz - Vector 27 Occ=0.000000D+00 E=-2.965470D-02 - MO Center= 1.0D-01, 5.0D-01, -1.4D-01, r^2= 7.4D+01 + Vector 27 Occ=0.000000D+00 E=-2.929162D-02 + MO Center= 2.1D-01, 4.8D-01, -2.2D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.180440 1 Li s 131 -25.094164 7 Li s - 73 -24.413845 5 Li s 102 24.363388 6 Li s - 75 4.444811 5 Li py 133 4.341462 7 Li py - 16 3.598276 1 Li py 104 3.350470 6 Li py - 134 2.091307 7 Li pz 74 1.840632 5 Li px + 131 -25.856138 7 Li s 14 25.498101 1 Li s + 102 24.778641 6 Li s 73 -24.396816 5 Li s + 75 4.524650 5 Li py 133 4.408254 7 Li py + 16 3.611839 1 Li py 104 3.470139 6 Li py + 134 2.190881 7 Li pz 132 -1.839424 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.916793D-02 - MO Center= -8.6D-02, 4.1D-01, 1.5D-01, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E=-2.887416D-02 + MO Center= -1.8D-01, 3.5D-01, 2.4D-01, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 25.159779 5 Li s 131 -23.988178 7 Li s - 76 5.152402 5 Li pz 74 -4.950176 5 Li px - 132 -4.966984 7 Li px 134 4.933001 7 Li pz - 133 -1.048444 7 Li py 75 0.792740 5 Li py - 14 -0.679733 1 Li s 127 0.508228 7 Li s + 73 25.521140 5 Li s 131 -23.760460 7 Li s + 76 5.131620 5 Li pz 74 -4.937181 5 Li px + 132 -4.907503 7 Li px 134 4.878200 7 Li pz + 133 -1.046653 7 Li py 14 -0.999889 1 Li s + 102 -0.760006 6 Li s 75 0.682032 5 Li py - Vector 29 Occ=0.000000D+00 E=-2.544823D-02 - MO Center= -1.0D-03, 1.8D+00, 7.2D-03, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.522034D-02 + MO Center= -1.8D-03, 1.8D+00, 8.5D-03, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.758645 6 Li s 73 -25.857814 5 Li s - 131 -25.970694 7 Li s 14 23.963371 1 Li s - 75 4.680888 5 Li py 133 4.641492 7 Li py - 134 3.498387 7 Li pz 74 3.420109 5 Li px - 76 -3.399522 5 Li pz 132 -3.395373 7 Li px + 102 25.768400 6 Li s 131 -25.025375 7 Li s + 73 -24.872537 5 Li s 14 23.009552 1 Li s + 75 4.540232 5 Li py 133 4.514265 7 Li py + 134 3.412209 7 Li pz 74 3.335580 5 Li px + 76 -3.317994 5 Li pz 132 -3.316673 7 Li px - Vector 30 Occ=0.000000D+00 E=-2.238624D-02 - MO Center= 2.9D-02, 7.9D-01, 2.9D-02, r^2= 9.3D+01 + Vector 30 Occ=0.000000D+00 E=-2.218050D-02 + MO Center= 3.2D-02, 8.0D-01, 3.2D-02, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 115.721459 1 Li s 102 -115.661959 6 Li s - 15 13.553716 1 Li px 17 13.355805 1 Li pz - 103 13.346431 6 Li px 105 13.100567 6 Li pz - 104 -7.126488 6 Li py 16 6.211599 1 Li py - 74 3.814425 5 Li px 132 3.787733 7 Li px + 14 115.231386 1 Li s 102 -115.188901 6 Li s + 15 13.519866 1 Li px 17 13.320518 1 Li pz + 103 13.312654 6 Li px 105 13.066672 6 Li pz + 104 -7.137940 6 Li py 16 6.212837 1 Li py + 74 3.811444 5 Li px 132 3.785708 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.776905D-02 - MO Center= -4.0D-02, -2.7D+00, -4.5D-02, r^2= 7.1D+01 + Vector 31 Occ=0.000000D+00 E=-1.754154D-02 + MO Center= -3.0D-02, -2.7D+00, -5.8D-02, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 53.684958 6 Li s 14 53.042311 1 Li s - 73 -53.045187 5 Li s 131 -52.636215 7 Li s - 104 9.405590 6 Li py 16 8.999693 1 Li py - 75 6.890727 5 Li py 133 6.780668 7 Li py - 15 5.216599 1 Li px 17 5.111081 1 Li pz + 102 53.699238 6 Li s 14 53.118949 1 Li s + 131 -53.248609 7 Li s 73 -52.539280 5 Li s + 104 9.433593 6 Li py 16 9.027330 1 Li py + 133 6.912047 7 Li py 75 6.855700 5 Li py + 15 5.174646 1 Li px 17 5.171624 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.642025D-02 - MO Center= -8.9D-03, 1.7D-01, -8.0D-04, r^2= 7.8D+01 + Vector 32 Occ=0.000000D+00 E=-1.618729D-02 + MO Center= -1.8D-02, 2.2D-01, 1.2D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -64.669589 7 Li s 73 63.713834 5 Li s - 133 9.587151 7 Li py 75 -9.516871 5 Li py - 134 6.990900 7 Li pz 74 -6.757006 5 Li px - 76 6.492621 5 Li pz 132 -6.498047 7 Li px - 17 6.337664 1 Li pz 105 6.227514 6 Li pz + 73 63.969389 5 Li s 131 -64.041582 7 Li s + 75 -9.557220 5 Li py 133 9.511589 7 Li py + 134 6.961237 7 Li pz 74 -6.806840 5 Li px + 76 6.542845 5 Li pz 132 -6.469575 7 Li px + 17 6.252481 1 Li pz 105 6.226496 6 Li pz - Vector 33 Occ=0.000000D+00 E=-1.006139D-02 - MO Center= -3.5D-02, -2.9D-01, -4.6D-02, r^2= 6.2D+01 + Vector 33 Occ=0.000000D+00 E=-9.933794D-03 + MO Center= -3.6D-02, -3.4D-01, -4.4D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -30.157359 7 Li s 73 29.853096 5 Li s - 76 5.769938 5 Li pz 134 5.773097 7 Li pz - 132 -5.720171 7 Li px 74 -5.652854 5 Li px - 75 -1.748956 5 Li py 133 1.728466 7 Li py - 33 -1.427490 2 H s 53 1.428258 4 H s + 131 -29.692165 7 Li s 73 29.480532 5 Li s + 76 5.767930 5 Li pz 134 5.759587 7 Li pz + 132 -5.710525 7 Li px 74 -5.647486 5 Li px + 75 -1.622016 5 Li py 133 1.589468 7 Li py + 13 1.402482 1 Li pz 11 -1.385730 1 Li px - Vector 34 Occ=0.000000D+00 E=-6.968730D-03 - MO Center= 9.5D-03, 2.0D+00, -1.2D-02, r^2= 5.3D+01 + Vector 34 Occ=0.000000D+00 E=-6.615372D-03 + MO Center= 1.5D-02, 2.1D+00, -1.7D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.425889 1 Li s 131 -24.094198 7 Li s - 73 -23.935345 5 Li s 102 21.261946 6 Li s - 69 9.049032 5 Li s 127 8.969259 7 Li s - 10 -7.883011 1 Li s 98 -7.608460 6 Li s - 16 3.990070 1 Li py 75 3.787938 5 Li py + 14 27.206114 1 Li s 73 -23.557554 5 Li s + 131 -23.624782 7 Li s 102 20.637812 6 Li s + 69 9.038052 5 Li s 127 8.957103 7 Li s + 10 -7.743791 1 Li s 98 -7.406794 6 Li s + 16 3.941532 1 Li py 75 3.752639 5 Li py - Vector 35 Occ=0.000000D+00 E=-4.631244D-03 - MO Center= -2.5D-02, -4.3D-01, -8.4D-02, r^2= 3.5D+01 + Vector 35 Occ=0.000000D+00 E=-4.652898D-03 + MO Center= -2.8D-02, -4.7D-01, -8.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -41.175105 6 Li s 14 39.342579 1 Li s - 43 7.431824 3 H s 150 -7.206280 8 H s - 103 5.573752 6 Li px 17 5.502145 1 Li pz - 15 5.450660 1 Li px 105 5.329246 6 Li pz - 98 4.613533 6 Li s 10 -3.944958 1 Li s + 102 -41.037820 6 Li s 14 38.960373 1 Li s + 43 7.354343 3 H s 150 -7.093379 8 H s + 103 5.525833 6 Li px 17 5.440118 1 Li pz + 15 5.399713 1 Li px 105 5.286454 6 Li pz + 98 4.722509 6 Li s 10 -3.994740 1 Li s - Vector 36 Occ=0.000000D+00 E=-2.768527D-03 - MO Center= -5.8D-02, 3.9D-01, -5.1D-03, r^2= 4.5D+01 + Vector 36 Occ=0.000000D+00 E=-2.645446D-03 + MO Center= -3.9D-02, 3.8D-01, 9.2D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.237421 6 Li pz 15 4.086879 1 Li px - 103 -4.072346 6 Li px 17 -4.044997 1 Li pz - 74 3.411510 5 Li px 134 -3.322229 7 Li pz - 132 -3.045992 7 Li px 76 2.999291 5 Li pz - 101 -1.801864 6 Li pz 99 1.740005 6 Li px + 105 4.243795 6 Li pz 15 4.101744 1 Li px + 17 -4.072239 1 Li pz 103 -4.090298 6 Li px + 74 3.382390 5 Li px 134 -3.290004 7 Li pz + 132 -3.107116 7 Li px 76 3.060307 5 Li pz + 101 -1.758170 6 Li pz 99 1.695791 6 Li px - Vector 37 Occ=0.000000D+00 E=-2.682435D-03 - MO Center= 6.1D-02, 1.4D+00, 1.1D-01, r^2= 3.3D+01 + Vector 37 Occ=0.000000D+00 E=-2.487787D-03 + MO Center= 4.4D-02, 1.4D+00, 9.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -10.261402 7 Li s 69 10.070406 5 Li s - 73 6.911026 5 Li s 131 -6.734118 7 Li s - 33 4.158733 2 H s 53 -4.168702 4 H s - 71 -3.404812 5 Li py 129 3.420283 7 Li py - 130 2.930525 7 Li pz 70 -2.815363 5 Li px + 127 -10.281766 7 Li s 69 10.085168 5 Li s + 73 6.235156 5 Li s 131 -6.062690 7 Li s + 33 4.234529 2 H s 53 -4.241967 4 H s + 129 3.417597 7 Li py 71 -3.399900 5 Li py + 130 2.899495 7 Li pz 70 -2.786526 5 Li px - Vector 38 Occ=0.000000D+00 E= 7.188344D-04 - MO Center= 6.4D-02, -1.6D+00, 5.2D-02, r^2= 3.3D+01 + Vector 38 Occ=0.000000D+00 E= 8.036447D-04 + MO Center= 6.3D-02, -1.7D+00, 5.1D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.712223 6 Li s 10 7.338405 1 Li s - 33 -6.012214 2 H s 53 -6.011111 4 H s - 102 -3.342018 6 Li s 99 -2.851663 6 Li px - 101 -2.780305 6 Li pz 11 2.756316 1 Li px - 13 2.726406 1 Li pz 131 2.670447 7 Li s + 98 8.061698 6 Li s 10 7.658477 1 Li s + 33 -6.055401 2 H s 53 -6.057530 4 H s + 102 -3.333854 6 Li s 127 -2.938042 7 Li s + 69 -2.892209 5 Li s 99 -2.877641 6 Li px + 101 -2.803953 6 Li pz 11 2.781300 1 Li px - Vector 39 Occ=0.000000D+00 E= 2.090669D-03 - MO Center= -3.1D-02, -6.7D-01, -2.5D-02, r^2= 4.3D+01 + Vector 39 Occ=0.000000D+00 E= 2.170337D-03 + MO Center= -3.0D-02, -6.6D-01, -2.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 5.690262 1 Li py 104 -5.584442 6 Li py - 102 -2.864742 6 Li s 14 2.679053 1 Li s - 132 2.680732 7 Li px 74 2.614521 5 Li px - 134 2.622759 7 Li pz 76 2.608024 5 Li pz - 100 2.572465 6 Li py 12 -2.519312 1 Li py + 16 5.686916 1 Li py 104 -5.571762 6 Li py + 132 2.679619 7 Li px 74 2.613135 5 Li px + 134 2.623338 7 Li pz 76 2.605303 5 Li pz + 100 2.542821 6 Li py 12 -2.490887 1 Li py + 105 -2.408754 6 Li pz 103 -2.364820 6 Li px - Vector 40 Occ=0.000000D+00 E= 1.307574D-02 - MO Center= 5.5D-04, 2.2D-01, 5.0D-03, r^2= 5.1D+01 + Vector 40 Occ=0.000000D+00 E= 1.315366D-02 + MO Center= 1.3D-04, 2.2D-01, 4.9D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 116.782870 1 Li s 102 -117.248786 6 Li s - 10 21.491199 1 Li s 98 -21.456698 6 Li s - 15 13.418202 1 Li px 17 13.259753 1 Li pz - 103 13.179652 6 Li px 105 12.957536 6 Li pz - 104 -8.366628 6 Li py 16 7.371869 1 Li py + 14 115.709654 1 Li s 102 -116.184519 6 Li s + 10 21.317444 1 Li s 98 -21.292913 6 Li s + 15 13.318918 1 Li px 17 13.163671 1 Li pz + 103 13.082776 6 Li px 105 12.864982 6 Li pz + 104 -8.329516 6 Li py 16 7.333010 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.749225D-02 + Vector 41 Occ=0.000000D+00 E= 1.787583D-02 MO Center= -3.2D-02, -1.7D+00, -3.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.084152 6 Li s 73 -17.736912 5 Li s - 131 -17.825370 7 Li s 14 16.279332 1 Li s - 69 -5.768683 5 Li s 127 -5.771263 7 Li s - 98 3.256504 6 Li s 75 3.135417 5 Li py - 133 3.142177 7 Li py 100 2.696432 6 Li py + 102 19.681381 6 Li s 131 -17.646094 7 Li s + 73 -17.557643 5 Li s 14 16.307555 1 Li s + 69 -5.495533 5 Li s 127 -5.492593 7 Li s + 75 3.127461 5 Li py 133 3.133860 7 Li py + 98 2.918282 6 Li s 100 2.593371 6 Li py - Vector 42 Occ=0.000000D+00 E= 2.273353D-02 - MO Center= 4.7D-03, -4.0D-01, 9.1D-04, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.296773D-02 + MO Center= 3.4D-03, -4.0D-01, -4.7D-04, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.100335 6 Li pz 15 -1.078570 1 Li px - 103 1.080687 6 Li px 13 -1.061982 1 Li pz - 17 1.061567 1 Li pz 99 -1.060550 6 Li px - 101 1.063736 6 Li pz 11 1.041927 1 Li px - 128 0.672901 7 Li px 72 -0.658036 5 Li pz + 105 -1.093528 6 Li pz 15 -1.074494 1 Li px + 103 1.074648 6 Li px 13 -1.058431 1 Li pz + 17 1.052936 1 Li pz 99 -1.056789 6 Li px + 101 1.057596 6 Li pz 11 1.038720 1 Li px + 128 0.674368 7 Li px 72 -0.658830 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.424957D-02 - MO Center= 2.1D-02, 1.2D+00, 1.5D-03, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.472240D-02 + MO Center= 2.2D-02, 1.2D+00, 3.0D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.108437 5 Li s 131 -26.695920 7 Li s - 33 -4.676261 2 H s 53 4.585571 4 H s - 76 4.400917 5 Li pz 134 4.370929 7 Li pz - 74 -4.314103 5 Li px 132 -4.263956 7 Li px - 127 3.399099 7 Li s 69 -3.359639 5 Li s + 73 27.391903 5 Li s 131 -27.055532 7 Li s + 33 -4.785200 2 H s 53 4.711647 4 H s + 76 4.432739 5 Li pz 134 4.412278 7 Li pz + 74 -4.342445 5 Li px 132 -4.295882 7 Li px + 127 3.392897 7 Li s 69 -3.374647 5 Li s - Vector 44 Occ=0.000000D+00 E= 3.675972D-02 - MO Center= -2.3D-02, 7.8D-01, -1.8D-02, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 3.717577D-02 + MO Center= -2.8D-02, 7.5D-01, -2.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.974544 1 Li s 131 -29.896615 7 Li s - 73 -29.374239 5 Li s 102 28.491542 6 Li s - 53 4.990446 4 H s 33 4.929478 2 H s - 16 4.546168 1 Li py 104 4.550441 6 Li py - 75 3.980556 5 Li py 133 3.971437 7 Li py + 14 31.422248 1 Li s 131 -30.161855 7 Li s + 73 -29.726470 5 Li s 102 28.663529 6 Li s + 53 5.112550 4 H s 33 5.063058 2 H s + 16 4.610687 1 Li py 104 4.604294 6 Li py + 75 4.050880 5 Li py 133 4.041002 7 Li py - Vector 45 Occ=0.000000D+00 E= 3.760659D-02 - MO Center= 2.2D-02, -8.0D-01, 1.7D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.779891D-02 + MO Center= 2.7D-02, -8.0D-01, 2.2D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.736842 6 Li s 14 53.022896 1 Li s - 10 11.838761 1 Li s 98 -11.782953 6 Li s - 15 5.646720 1 Li px 17 5.603576 1 Li pz - 103 5.580941 6 Li px 105 5.510885 6 Li pz - 150 -3.809386 8 H s 11 3.755664 1 Li px + 102 -53.564376 6 Li s 14 52.647906 1 Li s + 10 11.644329 1 Li s 98 -11.588551 6 Li s + 15 5.622361 1 Li px 17 5.575947 1 Li pz + 103 5.571306 6 Li px 105 5.497679 6 Li pz + 150 -3.800382 8 H s 11 3.720006 1 Li px - Vector 46 Occ=0.000000D+00 E= 4.309828D-02 - MO Center= 3.7D-02, 4.3D-01, -1.0D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.341819D-02 + MO Center= 3.8D-02, 4.3D-01, -1.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -34.173233 7 Li s 73 33.809405 5 Li s - 53 5.750883 4 H s 33 -5.695561 2 H s - 127 -5.078095 7 Li s 69 4.966541 5 Li s - 75 -4.956585 5 Li py 133 4.965443 7 Li py - 134 3.590548 7 Li pz 74 -3.508175 5 Li px + 131 -33.792602 7 Li s 73 33.447228 5 Li s + 53 5.819515 4 H s 33 -5.760703 2 H s + 127 -5.002162 7 Li s 75 -4.941697 5 Li py + 133 4.947904 7 Li py 69 4.878913 5 Li s + 134 3.548598 7 Li pz 74 -3.470345 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.757015D-02 - MO Center= -1.8D-02, 3.0D-01, 2.9D-02, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 4.789038D-02 + MO Center= -1.8D-02, 2.7D-01, 2.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.992849 5 Li s 127 11.920140 7 Li s - 98 -6.801450 6 Li s 10 -6.749265 1 Li s - 33 -3.818215 2 H s 53 -3.756060 4 H s - 71 -3.335775 5 Li py 129 -3.339913 7 Li py - 100 -2.620798 6 Li py 12 -2.530243 1 Li py + 69 12.278122 5 Li s 127 12.205641 7 Li s + 98 -6.718544 6 Li s 10 -6.683481 1 Li s + 33 -4.044561 2 H s 53 -3.980454 4 H s + 71 -3.376087 5 Li py 129 -3.378979 7 Li py + 102 -2.737777 6 Li s 100 -2.652946 6 Li py - Vector 48 Occ=0.000000D+00 E= 5.277738D-02 - MO Center= 1.2D-02, 8.2D-01, 3.4D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 5.303766D-02 + MO Center= 1.0D-02, 8.2D-01, 3.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 12.540401 7 Li s 69 12.446903 5 Li s - 43 -7.078666 3 H s 150 -6.667265 8 H s - 102 -5.378284 6 Li s 14 -4.594744 1 Li s - 73 3.864090 5 Li s 131 3.873496 7 Li s - 98 -2.736314 6 Li s 72 2.639588 5 Li pz + 127 11.937498 7 Li s 69 11.845935 5 Li s + 43 -6.984725 3 H s 150 -6.601970 8 H s + 102 -5.345623 6 Li s 14 -4.642564 1 Li s + 73 3.912088 5 Li s 131 3.876252 7 Li s + 72 2.555706 5 Li pz 128 2.546318 7 Li px - Vector 49 Occ=0.000000D+00 E= 6.983516D-02 - MO Center= -7.5D-02, -1.5D+00, -7.6D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 6.984022D-02 + MO Center= -7.5D-02, -1.5D+00, -7.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.966686 7 Li s 73 14.824602 5 Li s - 127 10.539248 7 Li s 69 -10.388502 5 Li s - 53 -4.147405 4 H s 33 4.102166 2 H s - 11 2.810466 1 Li px 13 -2.731574 1 Li pz - 99 2.708092 6 Li px 101 -2.617003 6 Li pz + 131 -14.682757 7 Li s 73 14.534962 5 Li s + 127 10.410125 7 Li s 69 -10.238072 5 Li s + 53 -4.164175 4 H s 33 4.116346 2 H s + 11 2.806203 1 Li px 13 -2.715106 1 Li pz + 99 2.708534 6 Li px 101 -2.602647 6 Li pz - Vector 50 Occ=0.000000D+00 E= 7.021579D-02 - MO Center= 1.6D-02, -2.6D-01, -4.8D-03, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.024986D-02 + MO Center= 1.6D-02, -2.6D-01, -5.0D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.732501 6 Li s 14 31.448912 1 Li s - 98 28.574014 6 Li s 10 -28.404619 1 Li s - 11 -4.897758 1 Li px 13 -4.875809 1 Li pz - 99 -4.782056 6 Li px 101 -4.782570 6 Li pz - 100 3.693621 6 Li py 12 -3.329383 1 Li py + 102 -31.738231 6 Li s 14 31.464524 1 Li s + 98 28.344621 6 Li s 10 -28.181491 1 Li s + 11 -4.860630 1 Li px 13 -4.846298 1 Li pz + 99 -4.742282 6 Li px 101 -4.751212 6 Li pz + 100 3.674274 6 Li py 15 3.346008 1 Li px - Vector 51 Occ=0.000000D+00 E= 7.459587D-02 - MO Center= 2.9D-02, -6.2D-02, 3.6D-02, r^2= 2.5D+01 + Vector 51 Occ=0.000000D+00 E= 7.466164D-02 + MO Center= 2.8D-02, -6.0D-02, 3.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.493980 6 Li px 105 -2.489305 6 Li pz - 17 2.465878 1 Li pz 99 -2.436319 6 Li px - 101 2.430015 6 Li pz 13 -2.384438 1 Li pz - 15 -2.276252 1 Li px 11 2.220193 1 Li px - 72 1.900586 5 Li pz 76 -1.878159 5 Li pz + 103 2.490889 6 Li px 105 -2.476696 6 Li pz + 17 2.458258 1 Li pz 99 -2.424774 6 Li px + 101 2.412070 6 Li pz 13 -2.371440 1 Li pz + 15 -2.275395 1 Li px 11 2.211584 1 Li px + 72 1.886655 5 Li pz 76 -1.870500 5 Li pz - Vector 52 Occ=0.000000D+00 E= 7.599124D-02 - MO Center= -7.3D-03, -2.2D-01, -1.4D-02, r^2= 3.1D+01 + Vector 52 Occ=0.000000D+00 E= 7.632398D-02 + MO Center= -6.1D-03, -1.8D-01, -1.3D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.719738 1 Li s 131 -27.310170 7 Li s - 73 -27.151856 5 Li s 102 27.121177 6 Li s - 69 21.608830 5 Li s 127 21.688367 7 Li s - 10 -17.278034 1 Li s 98 -17.178079 6 Li s - 43 -8.600435 3 H s 150 -8.028447 8 H s + 14 27.438516 1 Li s 131 -27.055377 7 Li s + 73 -26.905929 5 Li s 102 26.872319 6 Li s + 69 21.674599 5 Li s 127 21.746971 7 Li s + 10 -17.109500 1 Li s 98 -17.007646 6 Li s + 43 -8.696800 3 H s 150 -8.149353 8 H s - Vector 53 Occ=0.000000D+00 E= 8.525440D-02 - MO Center= -1.5D-02, -8.6D-01, -1.4D-02, r^2= 2.2D+01 + Vector 53 Occ=0.000000D+00 E= 8.526715D-02 + MO Center= -1.5D-02, -8.7D-01, -1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.269636 1 Li s 102 -8.103395 6 Li s - 98 6.940600 6 Li s 10 -6.860797 1 Li s - 99 -2.778495 6 Li px 101 -2.758005 6 Li pz - 11 -2.691067 1 Li px 13 -2.606271 1 Li pz - 16 -2.470225 1 Li py 12 2.395533 1 Li py + 14 8.010402 1 Li s 102 -7.830193 6 Li s + 98 6.800002 6 Li s 10 -6.752187 1 Li s + 99 -2.744859 6 Li px 101 -2.726181 6 Li pz + 11 -2.663877 1 Li px 13 -2.580135 1 Li pz + 16 -2.485466 1 Li py 12 2.405255 1 Li py - Vector 54 Occ=0.000000D+00 E= 8.765696D-02 - MO Center= -5.1D-02, -2.6D-01, 3.3D-02, r^2= 1.6D+01 + Vector 54 Occ=0.000000D+00 E= 8.816034D-02 + MO Center= -1.5D-01, -2.2D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.730522 2 H s 53 8.600161 4 H s - 10 -6.575191 1 Li s 98 -5.988165 6 Li s - 43 -4.569595 3 H s 150 -4.205069 8 H s - 127 4.127002 7 Li s 69 3.851974 5 Li s - 131 -2.638830 7 Li s 67 2.542185 5 Li py + 33 8.574857 2 H s 53 8.218937 4 H s + 10 -6.601995 1 Li s 98 -6.106945 6 Li s + 131 -5.145908 7 Li s 127 4.832877 7 Li s + 43 -4.722617 3 H s 150 -4.374974 8 H s + 69 3.917901 5 Li s 67 2.645660 5 Li py - Vector 55 Occ=0.000000D+00 E= 8.836973D-02 - MO Center= 3.6D-02, -5.7D-01, -5.3D-02, r^2= 2.1D+01 + Vector 55 Occ=0.000000D+00 E= 8.837825D-02 + MO Center= 1.4D-01, -5.4D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.837433 5 Li s 131 -21.670351 7 Li s - 134 3.434995 7 Li pz 76 3.393574 5 Li pz - 74 -3.375401 5 Li px 132 -3.280534 7 Li px - 69 -2.746941 5 Li s 127 2.140972 7 Li s - 9 -2.000382 1 Li pz 97 -2.005151 6 Li pz + 73 21.645234 5 Li s 131 -21.116716 7 Li s + 69 -3.410672 5 Li s 76 3.374158 5 Li pz + 74 -3.352478 5 Li px 134 3.343132 7 Li pz + 132 -3.184693 7 Li px 53 -2.293238 4 H s + 9 -1.981754 1 Li pz 97 -1.963174 6 Li pz - Vector 56 Occ=0.000000D+00 E= 9.897245D-02 - MO Center= 8.2D-03, 9.7D-01, 1.9D-02, r^2= 1.9D+01 + Vector 56 Occ=0.000000D+00 E= 9.944960D-02 + MO Center= 8.0D-03, 9.7D-01, 2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.349759 7 Li s 73 10.246901 5 Li s - 127 9.135688 7 Li s 69 -8.943072 5 Li s - 53 5.255731 4 H s 33 -5.219614 2 H s - 71 3.062343 5 Li py 129 -3.067474 7 Li py - 130 -2.016516 7 Li pz 70 1.942280 5 Li px + 131 -10.169841 7 Li s 73 10.078122 5 Li s + 127 9.151070 7 Li s 69 -8.940328 5 Li s + 53 5.255583 4 H s 33 -5.216448 2 H s + 71 3.046614 5 Li py 129 -3.054330 7 Li py + 130 -2.035313 7 Li pz 70 1.955684 5 Li px - Vector 57 Occ=0.000000D+00 E= 1.028370D-01 - MO Center= -2.6D-02, 6.8D-01, -1.2D-02, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.025140D-01 + MO Center= -2.5D-02, 6.9D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.136926 1 Li s 102 -23.931685 6 Li s - 43 10.560938 3 H s 150 -9.945809 8 H s - 98 3.469695 6 Li s 15 3.096491 1 Li px - 17 3.029338 1 Li pz 103 2.981341 6 Li px - 105 2.923782 6 Li pz 10 -2.864504 1 Li s + 14 24.253381 1 Li s 102 -24.072783 6 Li s + 43 10.406836 3 H s 150 -9.836464 8 H s + 98 3.470161 6 Li s 15 3.128767 1 Li px + 17 3.060078 1 Li pz 103 3.017300 6 Li px + 105 2.959222 6 Li pz 10 -2.915916 1 Li s - Vector 58 Occ=0.000000D+00 E= 1.195989D-01 - MO Center= 3.0D-02, -4.5D-01, 2.4D-02, r^2= 1.8D+01 + Vector 58 Occ=0.000000D+00 E= 1.201853D-01 + MO Center= 2.7D-02, -5.0D-01, 2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.391540 5 Li s 127 9.394805 7 Li s - 33 -7.697825 2 H s 53 -7.712005 4 H s - 102 -7.633680 6 Li s 73 6.707842 5 Li s - 131 6.728472 7 Li s 150 -6.552571 8 H s - 14 -6.443414 1 Li s 43 -6.308222 3 H s + 69 8.880411 5 Li s 127 8.878626 7 Li s + 33 -7.808008 2 H s 53 -7.822634 4 H s + 102 -7.394979 6 Li s 73 6.516594 5 Li s + 131 6.524014 7 Li s 150 -6.384619 8 H s + 14 -6.269226 1 Li s 43 -6.163522 3 H s - Vector 59 Occ=0.000000D+00 E= 1.362043D-01 - MO Center= -1.2D-02, -2.2D-01, -1.1D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.361105D-01 + MO Center= -1.1D-02, -2.3D-01, -1.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.659750 6 Li s 14 56.350864 1 Li s - 10 12.550091 1 Li s 98 -12.599695 6 Li s - 15 6.232267 1 Li px 17 6.161781 1 Li pz - 103 6.129719 6 Li px 105 6.025547 6 Li pz - 6 -5.300710 1 Li s 94 5.289350 6 Li s + 102 -56.179179 6 Li s 14 55.879359 1 Li s + 10 12.448591 1 Li s 98 -12.496411 6 Li s + 15 6.190719 1 Li px 17 6.121565 1 Li pz + 103 6.086653 6 Li px 105 5.984188 6 Li pz + 6 -5.245967 1 Li s 94 5.234005 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.553168D-01 - MO Center= 6.6D-03, 4.5D-01, 1.5D-02, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.555711D-01 + MO Center= 6.4D-03, 4.5D-01, 1.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.018895 1 Li s 131 -6.837715 7 Li s - 73 -6.700635 5 Li s 102 6.192700 6 Li s - 123 5.822471 7 Li s 65 5.776227 5 Li s - 69 4.360582 5 Li s 127 4.369204 7 Li s - 126 -4.146716 7 Li pz 66 -4.049051 5 Li px + 14 6.934031 1 Li s 131 -6.779938 7 Li s + 73 -6.646060 5 Li s 102 6.161175 6 Li s + 123 5.795919 7 Li s 65 5.749251 5 Li s + 69 4.402623 5 Li s 127 4.411518 7 Li s + 126 -4.144847 7 Li pz 66 -4.046921 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.894480D-01 - MO Center= -1.3D-02, -8.5D-01, -1.5D-02, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.900655D-01 + MO Center= -1.3D-02, -8.6D-01, -1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.954017 6 Li s 14 11.427764 1 Li s - 131 -11.339434 7 Li s 73 -11.267155 5 Li s - 69 -8.747010 5 Li s 127 -8.779133 7 Li s - 98 5.348826 6 Li s 10 5.189542 1 Li s - 43 3.030245 3 H s 100 3.008127 6 Li py + 102 12.082788 6 Li s 14 11.586117 1 Li s + 131 -11.477965 7 Li s 73 -11.405365 5 Li s + 69 -8.708747 5 Li s 127 -8.739383 7 Li s + 98 5.099848 6 Li s 10 4.956273 1 Li s + 43 3.066066 3 H s 100 2.962321 6 Li py - Vector 62 Occ=0.000000D+00 E= 2.006704D-01 + Vector 62 Occ=0.000000D+00 E= 2.007691D-01 MO Center= 1.2D-02, 6.3D-01, 7.8D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.896168 5 Li dxy 145 -0.881138 7 Li dyz - 142 -0.865785 7 Li dxy 87 0.849120 5 Li dyz - 88 0.471130 5 Li dzz 141 -0.466474 7 Li dxx - 83 -0.429193 5 Li dxx 146 0.425493 7 Li dzz - 97 -0.383668 6 Li pz 7 -0.372917 1 Li px + 84 0.896462 5 Li dxy 145 -0.880931 7 Li dyz + 142 -0.865690 7 Li dxy 87 0.848801 5 Li dyz + 88 0.468022 5 Li dzz 141 -0.463252 7 Li dxx + 83 -0.426013 5 Li dxx 146 0.422542 7 Li dzz + 97 -0.382903 6 Li pz 7 -0.372341 1 Li px - Vector 63 Occ=0.000000D+00 E= 2.188552D-01 - MO Center= 8.4D-03, 4.0D-01, -6.4D-04, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 2.192284D-01 + MO Center= 8.9D-03, 4.0D-01, -1.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.736234 5 Li s 131 -8.755579 7 Li s - 53 4.903438 4 H s 33 -4.874988 2 H s - 32 -2.060226 2 H s 52 2.061941 4 H s - 65 -1.846769 5 Li s 123 1.817957 7 Li s - 67 1.773491 5 Li py 125 -1.760755 7 Li py + 73 8.780480 5 Li s 131 -8.796736 7 Li s + 53 4.991383 4 H s 33 -4.959887 2 H s + 32 -2.070471 2 H s 52 2.073793 4 H s + 65 -1.860903 5 Li s 123 1.828938 7 Li s + 67 1.776496 5 Li py 125 -1.762414 7 Li py - Vector 64 Occ=0.000000D+00 E= 2.236061D-01 - MO Center= -1.3D-02, -4.1D-01, -1.6D-02, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.236981D-01 + MO Center= -1.3D-02, -4.1D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.840514 1 Li px 97 0.827134 6 Li pz - 9 -0.785262 1 Li pz 95 -0.769530 6 Li px - 28 0.673905 1 Li dyz 25 -0.652111 1 Li dxy - 116 -0.601910 6 Li dyz 113 0.594138 6 Li dxy - 101 -0.513804 6 Li pz 99 0.506491 6 Li px + 7 0.827886 1 Li px 97 0.812079 6 Li pz + 9 -0.770233 1 Li pz 95 -0.755058 6 Li px + 28 0.675119 1 Li dyz 25 -0.652825 1 Li dxy + 116 -0.603164 6 Li dyz 113 0.594658 6 Li dxy + 101 -0.507627 6 Li pz 99 0.500676 6 Li px - Vector 65 Occ=0.000000D+00 E= 2.271330D-01 - MO Center= -4.2D-02, -5.0D-01, -4.0D-02, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.272582D-01 + MO Center= -3.8D-02, -5.1D-01, -3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.050131 1 Li s 102 -12.967503 6 Li s - 149 -3.471506 8 H s 42 3.450999 3 H s - 94 3.211565 6 Li s 6 -3.122256 1 Li s - 95 -2.382797 6 Li px 97 -2.309613 6 Li pz - 7 -2.294223 1 Li px 9 -2.261099 1 Li pz + 14 12.869850 1 Li s 102 -12.787191 6 Li s + 149 -3.414448 8 H s 42 3.384867 3 H s + 94 3.147907 6 Li s 6 -3.060947 1 Li s + 95 -2.349561 6 Li px 7 -2.265153 1 Li px + 97 -2.274612 6 Li pz 9 -2.230256 1 Li pz - Vector 66 Occ=0.000000D+00 E= 2.411662D-01 - MO Center= 1.6D-02, 3.0D-01, 1.6D-02, r^2= 1.6D+01 + Vector 66 Occ=0.000000D+00 E= 2.412857D-01 + MO Center= 1.3D-02, 3.0D-01, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -10.624351 5 Li s 131 -10.578383 7 Li s - 102 10.496036 6 Li s 14 10.346701 1 Li s - 65 6.155258 5 Li s 123 6.165098 7 Li s - 69 5.500446 5 Li s 127 5.514745 7 Li s - 43 -4.626489 3 H s 150 -4.309149 8 H s + 73 -10.875676 5 Li s 131 -10.811915 7 Li s + 102 10.702683 6 Li s 14 10.619999 1 Li s + 65 6.236766 5 Li s 123 6.244688 7 Li s + 69 5.723449 5 Li s 127 5.736929 7 Li s + 43 -4.761880 3 H s 150 -4.448431 8 H s - Vector 67 Occ=0.000000D+00 E= 2.446805D-01 - MO Center= -2.7D-03, -2.2D-01, 6.5D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.444413D-01 + MO Center= -3.9D-03, -2.4D-01, 6.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.184931 7 Li s 73 10.830636 5 Li s - 33 -4.711943 2 H s 53 4.731933 4 H s - 52 2.687000 4 H s 32 -2.622761 2 H s - 123 2.456116 7 Li s 65 -2.292694 5 Li s - 125 -2.114798 7 Li py 67 2.078362 5 Li py + 131 -11.291114 7 Li s 73 10.919658 5 Li s + 33 -4.862056 2 H s 53 4.881680 4 H s + 52 2.755159 4 H s 32 -2.695272 2 H s + 123 2.486752 7 Li s 65 -2.315280 5 Li s + 125 -2.136332 7 Li py 67 2.093998 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.569835D-01 - MO Center= 7.2D-03, -4.1D-01, 1.2D-02, r^2= 1.2D+01 + Vector 68 Occ=0.000000D+00 E= 2.581070D-01 + MO Center= 5.5D-03, -4.0D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -8.228757 5 Li s 127 -8.213209 7 Li s - 10 8.140850 1 Li s 98 8.124048 6 Li s - 14 -7.359206 1 Li s 32 -6.781114 2 H s - 52 -6.714476 4 H s 131 6.465831 7 Li s - 73 6.399830 5 Li s 102 -5.553708 6 Li s + 10 8.024217 1 Li s 98 8.010737 6 Li s + 69 -7.878689 5 Li s 127 -7.859978 7 Li s + 14 -7.074427 1 Li s 32 -6.944032 2 H s + 52 -6.876965 4 H s 131 6.213268 7 Li s + 73 6.128552 5 Li s 102 -5.357280 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.676192D-01 - MO Center= -6.8D-03, -9.6D-01, -1.0D-02, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.675208D-01 + MO Center= -6.6D-03, -9.6D-01, -1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -38.043257 6 Li s 14 37.832114 1 Li s - 94 9.861816 6 Li s 6 -9.739348 1 Li s - 7 -6.470196 1 Li px 95 -6.473079 6 Li px - 9 -6.374787 1 Li pz 97 -6.331610 6 Li pz - 15 4.009151 1 Li px 17 3.953582 1 Li pz + 102 -37.965221 6 Li s 14 37.741519 1 Li s + 94 9.802543 6 Li s 6 -9.680752 1 Li s + 7 -6.467743 1 Li px 95 -6.470618 6 Li px + 9 -6.372132 1 Li pz 97 -6.328582 6 Li pz + 15 4.007256 1 Li px 17 3.951855 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.777525D-01 - MO Center= 1.6D-02, 5.4D-01, -4.1D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.788933D-01 + MO Center= 1.5D-02, 5.4D-01, -5.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.860688 5 Li s 131 -14.882234 7 Li s - 69 4.139799 5 Li s 127 -4.153587 7 Li s - 97 -2.308352 6 Li pz 95 2.254625 6 Li px - 9 -2.222408 1 Li pz 7 2.208545 1 Li px - 66 1.903688 5 Li px 126 -1.911396 7 Li pz + 73 14.676854 5 Li s 131 -14.699506 7 Li s + 69 4.120081 5 Li s 127 -4.098393 7 Li s + 97 -2.278430 6 Li pz 95 2.225869 6 Li px + 9 -2.191984 1 Li pz 7 2.180875 1 Li px + 126 -1.880786 7 Li pz 52 -1.869246 4 H s - Vector 71 Occ=0.000000D+00 E= 2.819026D-01 - MO Center= -7.2D-03, 1.7D-02, -1.3D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.817229D-01 + MO Center= -6.4D-03, 3.5D-03, -6.9D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.575069 5 Li s 127 9.619427 7 Li s - 10 -4.282641 1 Li s 43 -4.239182 3 H s - 98 -4.154382 6 Li s 150 -3.902668 8 H s - 33 -3.118437 2 H s 53 -3.115530 4 H s - 65 2.510455 5 Li s 123 2.488547 7 Li s + 127 9.775661 7 Li s 69 9.715594 5 Li s + 10 -4.420533 1 Li s 43 -4.342849 3 H s + 98 -4.297615 6 Li s 150 -4.006982 8 H s + 33 -3.051168 2 H s 53 -3.049566 4 H s + 65 2.524534 5 Li s 123 2.498312 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.865141D-01 - MO Center= 5.5D-03, -5.0D-01, 1.3D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.865603D-01 + MO Center= 5.8D-03, -5.0D-01, 1.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.112040 1 Li dxx 29 -1.109162 1 Li dzz - 112 1.069610 6 Li dxx 117 -1.067475 6 Li dzz - 131 -0.562534 7 Li s 9 -0.511261 1 Li pz - 73 0.498149 5 Li s 7 0.475986 1 Li px - 130 0.472782 7 Li pz 70 -0.413598 5 Li px + 24 1.109845 1 Li dxx 29 -1.106936 1 Li dzz + 112 1.065925 6 Li dxx 117 -1.063733 6 Li dzz + 131 -0.584061 7 Li s 73 0.517615 5 Li s + 9 -0.507168 1 Li pz 130 0.476202 7 Li pz + 7 0.472043 1 Li px 70 -0.416942 5 Li px - Vector 73 Occ=0.000000D+00 E= 3.008222D-01 - MO Center= 4.1D-03, 3.8D-01, -1.0D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 3.019257D-01 + MO Center= 4.8D-03, 3.8D-01, -7.6D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.775880 7 Li s 73 11.705576 5 Li s - 65 -3.907418 5 Li s 123 3.872419 7 Li s - 67 3.789003 5 Li py 125 -3.806385 7 Li py - 66 3.299804 5 Li px 126 -3.311403 7 Li pz - 68 -3.241364 5 Li pz 69 -3.165350 5 Li s + 131 -11.740984 7 Li s 73 11.672166 5 Li s + 65 -3.846013 5 Li s 123 3.809456 7 Li s + 125 -3.759646 7 Li py 67 3.738781 5 Li py + 66 3.301988 5 Li px 126 -3.310638 7 Li pz + 68 -3.243107 5 Li pz 97 -3.159685 6 Li pz - Vector 74 Occ=0.000000D+00 E= 3.070846D-01 - MO Center= -2.2D-02, 1.6D-01, -1.4D-02, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 3.074296D-01 + MO Center= -2.3D-02, 1.5D-01, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.171440 1 Li s 73 -5.449401 5 Li s - 131 -5.470908 7 Li s 102 4.423291 6 Li s - 123 4.235988 7 Li s 65 4.204378 5 Li s - 8 -3.213103 1 Li py 96 -3.200294 6 Li py - 127 3.059323 7 Li s 69 3.026114 5 Li s + 14 6.246658 1 Li s 73 -5.503606 5 Li s + 131 -5.511632 7 Li s 102 4.437352 6 Li s + 123 4.256731 7 Li s 65 4.226212 5 Li s + 127 3.267580 7 Li s 8 -3.218216 1 Li py + 69 3.232709 5 Li s 96 -3.206313 6 Li py - Vector 75 Occ=0.000000D+00 E= 3.178961D-01 - MO Center= 3.0D-02, 2.0D-01, 3.3D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.176473D-01 + MO Center= 3.1D-02, 2.0D-01, 3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.346686 6 Li s 14 17.731837 1 Li s - 94 4.136773 6 Li s 6 -3.782202 1 Li s - 43 -3.453119 3 H s 150 3.395756 8 H s - 95 -3.106364 6 Li px 97 -3.041334 6 Li pz - 7 -2.981524 1 Li px 9 -2.933538 1 Li pz + 102 -18.348498 6 Li s 14 17.708394 1 Li s + 94 4.134136 6 Li s 6 -3.768501 1 Li s + 43 -3.446258 3 H s 150 3.393028 8 H s + 95 -3.120011 6 Li px 97 -3.052780 6 Li pz + 7 -2.986287 1 Li px 9 -2.936623 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.424578D-01 - MO Center= 1.6D-02, -2.7D-02, 2.1D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.427660D-01 + MO Center= 1.5D-02, -2.6D-02, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.480132 6 Li s 10 9.943699 1 Li s - 102 9.471730 6 Li s 14 -7.944101 1 Li s - 149 4.525749 8 H s 42 -3.483336 3 H s - 96 -2.718328 6 Li py 8 2.366643 1 Li py - 11 2.215169 1 Li px 13 2.175083 1 Li pz + 98 -10.410187 6 Li s 10 9.914058 1 Li s + 102 9.234053 6 Li s 14 -7.732073 1 Li s + 149 4.509872 8 H s 42 -3.487125 3 H s + 96 -2.654509 6 Li py 8 2.309111 1 Li py + 11 2.196693 1 Li px 13 2.158153 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.511270D-01 - MO Center= -3.5D-02, 4.8D-01, -2.9D-02, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.515092D-01 + MO Center= -3.6D-02, 4.3D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.989026 1 Li s 73 -8.664422 5 Li s - 131 -8.673013 7 Li s 102 7.831327 6 Li s - 42 4.840722 3 H s 127 4.397734 7 Li s - 69 4.346568 5 Li s 10 -4.224232 1 Li s - 149 3.802815 8 H s 43 -3.248067 3 H s + 14 10.174943 1 Li s 73 -8.914049 5 Li s + 131 -8.936300 7 Li s 102 8.186664 6 Li s + 42 4.982194 3 H s 10 -4.052234 1 Li s + 127 4.044444 7 Li s 69 3.989728 5 Li s + 149 3.974590 8 H s 43 -2.929554 3 H s - Vector 78 Occ=0.000000D+00 E= 3.548764D-01 - MO Center= 8.4D-02, 7.0D-01, -1.1D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.544294D-01 + MO Center= 6.3D-02, 7.1D-01, -7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.348477 4 H s 32 7.230750 2 H s - 67 -3.949507 5 Li py 125 3.345858 7 Li py - 123 -3.108511 7 Li s 73 -2.981686 5 Li s - 65 2.840318 5 Li s 131 2.183686 7 Li s - 127 -1.814769 7 Li s 84 1.520083 5 Li dxy + 52 -7.409246 4 H s 32 7.344466 2 H s + 67 -3.912890 5 Li py 125 3.465187 7 Li py + 73 -3.299473 5 Li s 123 -3.182942 7 Li s + 65 2.978022 5 Li s 131 2.661326 7 Li s + 127 -1.714526 7 Li s 84 1.519760 5 Li dxy - Vector 79 Occ=0.000000D+00 E= 3.565509D-01 - MO Center= -1.0D-01, 6.4D-01, 1.1D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.569808D-01 + MO Center= -6.8D-02, 6.8D-01, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -9.049636 5 Li s 127 -9.048111 7 Li s - 43 8.443019 3 H s 150 7.743805 8 H s - 102 4.862623 6 Li s 14 4.289762 1 Li s - 131 -4.299190 7 Li s 125 -4.248592 7 Li py - 73 -4.186368 5 Li s 42 3.747795 3 H s + 69 -9.142693 5 Li s 127 -9.187223 7 Li s + 43 8.620925 3 H s 150 7.945463 8 H s + 102 4.506267 6 Li s 125 -4.168927 7 Li py + 14 3.925335 1 Li s 131 -3.913203 7 Li s + 73 -3.870348 5 Li s 67 -3.797460 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.578086D-01 - MO Center= -3.5D-03, -3.0D-01, 2.1D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.590230D-01 + MO Center= -1.3D-02, -3.1D-01, 8.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.120476 6 Li pz 9 -3.003295 1 Li pz - 7 2.961489 1 Li px 95 -2.907166 6 Li px - 124 -2.408981 7 Li px 66 2.236053 5 Li px - 13 1.798045 1 Li pz 101 -1.794751 6 Li pz - 126 -1.777071 7 Li pz 68 1.710383 5 Li pz + 97 3.058292 6 Li pz 7 2.953352 1 Li px + 9 -2.961245 1 Li pz 95 -2.870285 6 Li px + 124 -2.284854 7 Li px 66 2.116104 5 Li px + 126 -1.852180 7 Li pz 13 1.771000 1 Li pz + 68 1.776348 5 Li pz 101 -1.771733 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.672065D-01 - MO Center= 2.2D-02, -4.5D-01, 3.9D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.681047D-01 + MO Center= 2.1D-02, -4.6D-01, 1.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.485343 6 Li s 14 9.700909 1 Li s - 8 -3.873053 1 Li py 96 3.890105 6 Li py - 12 2.457457 1 Li py 100 -2.347951 6 Li py - 68 -2.334856 5 Li pz 66 -2.319024 5 Li px - 124 -2.319617 7 Li px 126 -2.200905 7 Li pz + 102 -10.407145 6 Li s 14 9.667092 1 Li s + 8 -3.871231 1 Li py 96 3.882488 6 Li py + 12 2.435653 1 Li py 100 -2.328877 6 Li py + 66 -2.310685 5 Li px 68 -2.319906 5 Li pz + 124 -2.304478 7 Li px 126 -2.188366 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.775631D-01 - MO Center= 1.2D-02, -3.6D-01, -1.6D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.778508D-01 + MO Center= 1.2D-02, -3.5D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.974385 7 Li s 73 7.893333 5 Li s - 69 -4.862553 5 Li s 127 4.776231 7 Li s - 65 -2.948842 5 Li s 123 2.917817 7 Li s - 126 -1.811920 7 Li pz 68 -1.797168 5 Li pz - 66 1.781177 5 Li px 124 1.703592 7 Li px + 131 -7.860468 7 Li s 73 7.778164 5 Li s + 69 -4.810516 5 Li s 127 4.726620 7 Li s + 65 -2.906913 5 Li s 123 2.875470 7 Li s + 126 -1.806571 7 Li pz 68 -1.796503 5 Li pz + 66 1.772989 5 Li px 124 1.698401 7 Li px - Vector 83 Occ=0.000000D+00 E= 3.992648D-01 - MO Center= -1.0D-02, -1.4D-01, -1.4D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.996960D-01 + MO Center= -9.5D-03, -1.4D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.319614 6 Li s 14 5.025124 1 Li s - 73 -4.918446 5 Li s 131 -4.822283 7 Li s - 69 4.349492 5 Li s 127 4.318244 7 Li s - 98 -3.952658 6 Li s 10 -3.809156 1 Li s - 94 -2.797667 6 Li s 6 -2.733088 1 Li s + 102 4.955898 6 Li s 14 4.651343 1 Li s + 73 -4.558122 5 Li s 131 -4.455924 7 Li s + 69 4.308195 5 Li s 127 4.272563 7 Li s + 98 -3.738622 6 Li s 10 -3.605874 1 Li s + 94 -2.732256 6 Li s 6 -2.669705 1 Li s - Vector 84 Occ=0.000000D+00 E= 4.116183D-01 - MO Center= -3.8D-02, -8.1D-01, -1.1D-02, r^2= 9.2D+00 + Vector 84 Occ=0.000000D+00 E= 4.128820D-01 + MO Center= -3.9D-02, -8.2D-01, -8.9D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.158006 1 Li s 73 -5.632781 5 Li s - 131 -5.387945 7 Li s 102 4.968117 6 Li s - 33 4.782232 2 H s 53 4.655038 4 H s - 32 -4.054721 2 H s 52 -3.675311 4 H s - 98 -3.195996 6 Li s 10 -2.431378 1 Li s + 14 6.131628 1 Li s 73 -5.604870 5 Li s + 131 -5.298546 7 Li s 102 4.891038 6 Li s + 33 4.622026 2 H s 53 4.463250 4 H s + 32 -4.153953 2 H s 52 -3.714540 4 H s + 98 -3.322792 6 Li s 10 -2.492608 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.185330D-01 - MO Center= 8.0D-03, -4.6D-01, -2.0D-03, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.184535D-01 + MO Center= 5.5D-03, -4.6D-01, -3.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.822488 6 Li s 14 12.610729 1 Li s - 10 9.714656 1 Li s 98 -9.745310 6 Li s - 11 2.255240 1 Li px 99 2.211673 6 Li px - 13 2.014564 1 Li pz 112 2.000649 6 Li dxx - 101 1.954242 6 Li pz 24 -1.920893 1 Li dxx + 102 -12.797709 6 Li s 14 12.554383 1 Li s + 10 9.754362 1 Li s 98 -9.753203 6 Li s + 11 2.241942 1 Li px 99 2.191403 6 Li px + 13 2.055043 1 Li pz 101 1.987241 6 Li pz + 112 1.958775 6 Li dxx 24 -1.886843 1 Li dxx - Vector 86 Occ=0.000000D+00 E= 4.189750D-01 - MO Center= 2.0D-02, -1.5D-01, -2.2D-03, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.191221D-01 + MO Center= 2.3D-02, -1.2D-01, -3.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.652870 7 Li s 73 6.353899 5 Li s - 52 -5.935344 4 H s 32 5.742317 2 H s - 53 2.950187 4 H s 33 -2.750895 2 H s - 14 2.589246 1 Li s 127 2.576107 7 Li s - 69 -2.507985 5 Li s 9 -2.326575 1 Li pz + 131 -6.554808 7 Li s 73 6.200512 5 Li s + 52 -5.835622 4 H s 32 5.595301 2 H s + 53 3.005806 4 H s 33 -2.762114 2 H s + 127 2.530176 7 Li s 69 -2.452257 5 Li s + 9 -2.286553 1 Li pz 97 -2.269118 6 Li pz - Vector 87 Occ=0.000000D+00 E= 4.255623D-01 - MO Center= 1.2D-02, 2.9D-01, -3.3D-02, r^2= 9.4D+00 + Vector 87 Occ=0.000000D+00 E= 4.255456D-01 + MO Center= 1.4D-02, 3.0D-01, -3.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.810254 5 Li px 68 1.735864 5 Li pz - 126 -1.722914 7 Li pz 124 -1.710940 7 Li px - 87 -1.237417 5 Li dyz 142 1.230729 7 Li dxy - 116 1.201876 6 Li dyz 113 -1.182165 6 Li dxy - 28 -1.154458 1 Li dyz 25 1.139517 1 Li dxy + 66 1.822315 5 Li px 68 1.747870 5 Li pz + 126 -1.729535 7 Li pz 124 -1.719451 7 Li px + 87 -1.249627 5 Li dyz 142 1.242575 7 Li dxy + 116 1.220615 6 Li dyz 113 -1.201457 6 Li dxy + 28 -1.166111 1 Li dyz 25 1.150886 1 Li dxy - Vector 88 Occ=0.000000D+00 E= 4.399751D-01 - MO Center= 1.8D-03, 2.9D-01, 4.5D-02, r^2= 8.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.394603D-01 + MO Center= -5.1D-04, 2.9D-01, 4.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -5.791935 8 H s 42 5.660152 3 H s - 10 4.799995 1 Li s 98 -4.175231 6 Li s - 102 -2.699248 6 Li s 14 2.326605 1 Li s - 6 2.157860 1 Li s 94 -2.057942 6 Li s - 126 1.919732 7 Li pz 66 1.888305 5 Li px + 149 -5.781675 8 H s 42 5.662388 3 H s + 10 4.637864 1 Li s 98 -4.075439 6 Li s + 102 -2.495676 6 Li s 14 2.143986 1 Li s + 6 2.121148 1 Li s 94 -2.024974 6 Li s + 126 1.930809 7 Li pz 66 1.895333 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.509192D-01 - MO Center= 1.1D-02, 4.6D-01, -2.6D-02, r^2= 9.5D+00 + Vector 89 Occ=0.000000D+00 E= 4.515220D-01 + MO Center= 4.2D-03, 4.8D-01, -1.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.824627 5 Li s 127 7.850217 7 Li s - 98 -4.717682 6 Li s 10 -4.652992 1 Li s - 43 -3.677040 3 H s 150 -3.653430 8 H s - 86 -1.982463 5 Li dyy 67 1.866652 5 Li py - 144 -1.862247 7 Li dyy 131 -1.793180 7 Li s + 127 7.710767 7 Li s 69 7.666785 5 Li s + 10 -4.618963 1 Li s 98 -4.621002 6 Li s + 43 -3.629727 3 H s 150 -3.626927 8 H s + 86 -1.964032 5 Li dyy 144 -1.891112 7 Li dyy + 131 -1.865632 7 Li s 14 1.855505 1 Li s - Vector 90 Occ=0.000000D+00 E= 4.539575D-01 - MO Center= -2.3D-02, -8.8D-02, 2.0D-02, r^2= 8.7D+00 + Vector 90 Occ=0.000000D+00 E= 4.566369D-01 + MO Center= -1.4D-02, -1.2D-01, 9.7D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.837799 2 H s 52 -6.844241 4 H s - 125 3.088159 7 Li py 67 -3.017839 5 Li py - 33 2.684416 2 H s 53 -2.687080 4 H s - 73 -2.576141 5 Li s 131 2.408206 7 Li s - 144 -2.344695 7 Li dyy 86 2.246312 5 Li dyy + 52 -7.125611 4 H s 32 7.080130 2 H s + 125 3.025398 7 Li py 67 -2.993890 5 Li py + 73 -2.809073 5 Li s 33 2.763582 2 H s + 53 -2.735856 4 H s 131 2.670344 7 Li s + 144 -2.297552 7 Li dyy 86 2.239022 5 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.669696D-01 - MO Center= -8.7D-03, -4.7D-01, -5.0D-03, r^2= 8.9D+00 + Vector 91 Occ=0.000000D+00 E= 4.681146D-01 + MO Center= -7.2D-03, -4.7D-01, -2.9D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.419211 1 Li s 102 4.433280 6 Li s - 73 -4.295791 5 Li s 131 -4.272699 7 Li s - 33 4.064985 2 H s 53 4.057909 4 H s - 32 -3.706678 2 H s 52 -3.661646 4 H s - 69 -2.561591 5 Li s 127 -2.572090 7 Li s + 14 4.380707 1 Li s 102 4.361421 6 Li s + 73 -4.240172 5 Li s 131 -4.214310 7 Li s + 33 4.134771 2 H s 53 4.128159 4 H s + 32 -3.935026 2 H s 52 -3.882239 4 H s + 69 -2.643892 5 Li s 127 -2.656615 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.761560D-01 - MO Center= -6.5D-02, -3.8D-01, -8.6D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.750239D-01 + MO Center= -6.0D-02, -3.8D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.921451 1 Li pz 7 3.892376 1 Li px - 97 3.617605 6 Li pz 95 -3.539387 6 Li px - 25 2.473603 1 Li dxy 28 -2.424024 1 Li dyz - 116 2.351737 6 Li dyz 113 -2.249343 6 Li dxy - 66 2.045130 5 Li px 126 -1.916910 7 Li pz + 9 -3.874226 1 Li pz 7 3.851019 1 Li px + 97 3.600013 6 Li pz 95 -3.527794 6 Li px + 25 2.454293 1 Li dxy 28 -2.402958 1 Li dyz + 116 2.342990 6 Li dyz 113 -2.247130 6 Li dxy + 66 2.026479 5 Li px 126 -1.880372 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.833406D-01 - MO Center= 6.6D-02, -3.1D-01, 4.3D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.823099D-01 + MO Center= 6.2D-02, -2.9D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.970135 7 Li s 73 3.930968 5 Li s - 69 -3.355695 5 Li s 127 3.238236 7 Li s - 67 -3.010433 5 Li py 125 2.956102 7 Li py - 97 2.716679 6 Li pz 95 -2.601277 6 Li px - 116 2.469758 6 Li dyz 123 -2.298322 7 Li s + 131 -4.096043 7 Li s 73 4.049385 5 Li s + 69 -3.412441 5 Li s 127 3.292558 7 Li s + 67 -3.092855 5 Li py 125 3.036701 7 Li py + 97 2.599888 6 Li pz 95 -2.494857 6 Li px + 116 2.435183 6 Li dyz 123 -2.273467 7 Li s - Vector 94 Occ=0.000000D+00 E= 4.852765D-01 - MO Center= -4.0D-02, -8.3D-02, 4.9D-03, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.844787D-01 + MO Center= -4.0D-02, -6.4D-02, 4.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.187124 6 Li py 8 4.160142 1 Li py - 98 4.129407 6 Li s 43 4.095683 3 H s - 150 -3.907720 8 H s 10 -3.790545 1 Li s - 102 3.452280 6 Li s 14 -3.350691 1 Li s - 115 -2.387559 6 Li dyy 27 2.293770 1 Li dyy + 96 -4.137576 6 Li py 8 4.112553 1 Li py + 43 4.099660 3 H s 98 4.046470 6 Li s + 150 -3.897587 8 H s 10 -3.713116 1 Li s + 102 3.080453 6 Li s 14 -2.976035 1 Li s + 115 -2.374468 6 Li dyy 27 2.280664 1 Li dyy - Vector 95 Occ=0.000000D+00 E= 5.044386D-01 - MO Center= 7.7D-03, 2.4D-01, 1.3D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 5.058241D-01 + MO Center= 7.6D-03, 2.6D-01, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.938847 3 H s 149 6.658199 8 H s - 32 2.982293 2 H s 52 2.954848 4 H s - 125 -2.811909 7 Li py 67 -2.772363 5 Li py - 68 -2.419925 5 Li pz 33 -2.376360 2 H s - 53 -2.372471 4 H s 124 -2.376655 7 Li px + 42 6.967105 3 H s 149 6.693424 8 H s + 32 2.871640 2 H s 125 -2.860481 7 Li py + 52 2.841863 4 H s 67 -2.822661 5 Li py + 68 -2.390244 5 Li pz 124 -2.347837 7 Li px + 33 -2.309509 2 H s 53 -2.306104 4 H s + + Vector 96 Occ=0.000000D+00 E= 5.404904D-01 + MO Center= 2.2D-02, 3.7D-01, 2.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.163159 1 Li s 102 -5.057070 6 Li s + 42 -5.017310 3 H s 149 4.883698 8 H s + 94 -3.939699 6 Li s 6 3.835737 1 Li s + 150 -3.710318 8 H s 43 3.659606 3 H s + 95 2.771809 6 Li px 97 2.731544 6 Li pz + + Vector 97 Occ=0.000000D+00 E= 5.611846D-01 + MO Center= 8.2D-04, 1.1D-01, 4.3D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.049302 6 Li s 73 -7.616455 5 Li s + 131 -7.639775 7 Li s 14 7.103336 1 Li s + 123 5.825865 7 Li s 65 5.756640 5 Li s + 126 -5.198562 7 Li pz 68 5.145817 5 Li pz + 66 -5.087412 5 Li px 124 5.086045 7 Li px + + Vector 98 Occ=0.000000D+00 E= 6.059527D-01 + MO Center= -3.8D-02, -7.9D-01, -4.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.766494 1 Li s 102 -30.325536 6 Li s + 6 -8.293532 1 Li s 94 8.131244 6 Li s + 7 -7.312166 1 Li px 9 -7.197062 1 Li pz + 95 -7.037492 6 Li px 97 -6.897734 6 Li pz + 26 -3.788890 1 Li dxz 98 -3.628733 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.158113D-01 + MO Center= 9.2D-03, 6.1D-01, 9.9D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.598394 7 Li s 73 15.478286 5 Li s + 126 -5.108787 7 Li pz 66 4.990565 5 Li px + 68 -4.921684 5 Li pz 124 4.842362 7 Li px + 67 4.416458 5 Li py 125 -4.400392 7 Li py + 85 3.359318 5 Li dxz 143 -3.370196 7 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.882754D-01 + MO Center= 1.8D-02, 3.0D-01, 2.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.440537 6 Li s 73 -5.653726 5 Li s + 131 -5.639319 7 Li s 14 5.271459 1 Li s + 123 4.070672 7 Li s 65 4.046235 5 Li s + 32 3.615773 2 H s 52 3.582512 4 H s + 42 -2.712902 3 H s 149 -2.513446 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.773621D-01 + MO Center= 3.2D-01, 9.8D-02, -3.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.229842 6 Li s 14 2.154462 1 Li s + 9 -1.158421 1 Li pz 10 -1.078709 1 Li s + 98 1.060160 6 Li s 95 -0.891634 6 Li px + 149 -0.838017 8 H s 28 -0.774050 1 Li dyz + 126 -0.774367 7 Li pz 29 -0.755066 1 Li dzz + + Vector 102 Occ=0.000000D+00 E= 8.780363D-01 + MO Center= -3.0D-01, -2.5D-01, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.564220 6 Li s 14 4.372366 1 Li s + 10 -2.241777 1 Li s 98 2.154910 6 Li s + 149 -1.740104 8 H s 42 1.561688 3 H s + 96 1.526533 6 Li py 8 -1.460175 1 Li py + 115 1.265745 6 Li dyy 27 -1.123723 1 Li dyy + + Vector 103 Occ=0.000000D+00 E= 8.809409D-01 + MO Center= 6.4D-03, 1.9D-01, 2.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848541 2 H s 52 -1.825351 4 H s + 67 -1.506042 5 Li py 125 1.509119 7 Li py + 33 -1.293381 2 H s 53 1.289328 4 H s + 86 1.058832 5 Li dyy 144 -1.047367 7 Li dyy + 127 1.019388 7 Li s 145 -0.969651 7 Li dyz + + Vector 104 Occ=0.000000D+00 E= 8.988028D-01 + MO Center= 4.9D-02, -3.8D-01, -5.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 6.249799 4 H s 32 -5.278126 2 H s + 67 1.671955 5 Li py 53 -1.652201 4 H s + 127 1.640570 7 Li s 125 -1.502023 7 Li py + 33 1.385292 2 H s 126 -1.104972 7 Li pz + 124 1.018705 7 Li px 112 0.997318 6 Li dxx + + Vector 105 Occ=0.000000D+00 E= 8.998177D-01 + MO Center= -4.5D-02, 2.0D-01, 4.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.286608 5 Li s 127 5.043383 7 Li s + 32 3.591630 2 H s 98 -3.102540 6 Li s + 6 -3.054942 1 Li s 94 -3.012043 6 Li s + 10 -2.909124 1 Li s 43 -2.597448 3 H s + 150 -2.328403 8 H s 66 -1.561524 5 Li px + + Vector 106 Occ=0.000000D+00 E= 9.277594D-01 + MO Center= 1.8D-04, 2.0D-01, 4.1D-04, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.834710 1 Li px 9 -0.824121 1 Li pz + 29 -0.826406 1 Li dzz 24 0.819688 1 Li dxx + 117 -0.799691 6 Li dzz 97 0.786261 6 Li pz + 112 0.776862 6 Li dxx 95 -0.759860 6 Li px + 156 -0.492636 8 H pz 47 -0.486314 3 H px + + Vector 107 Occ=0.000000D+00 E= 9.831163D-01 + MO Center= -5.6D-03, 2.4D-01, 2.2D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.103812 1 Li s 94 3.790729 6 Li s + 102 3.679876 6 Li s 149 3.481982 8 H s + 42 3.086505 3 H s 73 -2.891829 5 Li s + 131 -2.851422 7 Li s 14 2.391591 1 Li s + 33 1.795063 2 H s 53 1.751210 4 H s + + Vector 108 Occ=0.000000D+00 E= 1.010800D+00 + MO Center= 5.9D-03, 4.7D-01, 1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.494137 1 Li s 102 -10.884107 6 Li s + 42 3.626833 3 H s 149 -2.413272 8 H s + 96 1.648941 6 Li py 43 -1.608025 3 H s + 98 -1.602980 6 Li s 7 -1.545053 1 Li px + 8 -1.539285 1 Li py 9 -1.538516 1 Li pz + + Vector 109 Occ=0.000000D+00 E= 1.016531D+00 + MO Center= -3.4D-02, 3.0D-01, 4.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -3.195827 5 Li s 52 2.975644 4 H s + 32 -2.683269 2 H s 123 2.677839 7 Li s + 53 -1.752944 4 H s 127 1.740108 7 Li s + 85 1.362167 5 Li dxz 143 -1.348878 7 Li dxz + 33 0.952321 2 H s 125 -0.881617 7 Li py + + Vector 110 Occ=0.000000D+00 E= 1.017823D+00 + MO Center= 4.8D-02, -2.0D-01, -2.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.019898 6 Li s 69 2.817648 5 Li s + 149 2.396672 8 H s 127 2.284522 7 Li s + 33 -1.902192 2 H s 123 -1.889683 7 Li s + 14 -1.700007 1 Li s 150 -1.526566 8 H s + 94 -1.498924 6 Li s 53 -1.257124 4 H s + + Vector 111 Occ=0.000000D+00 E= 1.091053D+00 + MO Center= -8.6D-03, -2.8D-01, -9.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.411113 5 Li s 123 2.388582 7 Li s + 69 1.452127 5 Li s 127 1.442107 7 Li s + 108 -0.930382 6 Li dxz 20 -0.916308 1 Li dxz + 43 -0.867906 3 H s 150 -0.835041 8 H s + 83 -0.809981 5 Li dxx 146 -0.803985 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.126590D+00 + MO Center= -1.2D-02, -4.5D-01, -4.5D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.768446 1 Li dyz 19 0.750153 1 Li dxy + 110 0.750363 6 Li dyz 107 -0.744485 6 Li dxy + 28 0.586403 1 Li dyz 116 -0.585372 6 Li dyz + 25 -0.573009 1 Li dxy 113 0.569334 6 Li dxy + 136 -0.545371 7 Li dxy 81 0.533911 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.152718D+00 + MO Center= -3.3D-02, 1.1D-02, -3.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.833640 5 Li s 123 -4.807374 7 Li s + 32 4.570727 2 H s 52 4.552932 4 H s + 42 2.898942 3 H s 149 2.651352 8 H s + 127 2.004911 7 Li s 69 1.981482 5 Li s + 10 -1.770130 1 Li s 98 -1.629127 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.174967D+00 + MO Center= 3.6D-02, 4.1D-01, 2.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.328758 1 Li s 94 -2.239120 6 Li s + 98 -2.006475 6 Li s 10 1.879635 1 Li s + 149 1.556225 8 H s 42 -1.314019 3 H s + 43 -1.118738 3 H s 150 1.047491 8 H s + 78 0.799382 5 Li dxy 139 0.784355 7 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.209956D+00 + MO Center= 9.1D-02, 2.7D-02, -5.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.336667 5 Li s 73 -3.687069 5 Li s + 123 -3.669800 7 Li s 14 2.785499 1 Li s + 6 -2.603453 1 Li s 94 -2.354801 6 Li s + 102 2.315181 6 Li s 33 2.194995 2 H s + 69 1.858466 5 Li s 98 -1.734965 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.210510D+00 + MO Center= -4.7D-02, 2.7D-02, 7.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.463202 7 Li s 65 -3.806924 5 Li s + 131 -3.574889 7 Li s 14 2.597676 1 Li s + 6 -2.506376 1 Li s 102 2.248269 6 Li s + 94 -2.222296 6 Li s 53 2.200637 4 H s + 127 1.904913 7 Li s 98 -1.654611 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.221481D+00 + MO Center= -3.7D-02, 4.9D-01, -3.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.386887 6 Li s 10 2.278746 1 Li s + 148 1.829088 8 H s 41 -1.705379 3 H s + 98 -1.501552 6 Li s 42 -1.477463 3 H s + 94 1.338545 6 Li s 47 -0.952039 3 H px + 49 -0.943522 3 H pz 154 -0.905228 8 H px + + Vector 118 Occ=0.000000D+00 E= 1.235088D+00 + MO Center= -5.9D-03, 3.6D-01, 1.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.813030 7 Li s 73 2.729308 5 Li s + 52 -2.121480 4 H s 32 2.026912 2 H s + 123 1.909164 7 Li s 65 -1.890519 5 Li s + 126 -1.330222 7 Li pz 68 -1.314072 5 Li pz + 66 1.307500 5 Li px 124 1.283863 7 Li px + + Vector 119 Occ=0.000000D+00 E= 1.263856D+00 + MO Center= 8.3D-03, -5.5D-01, -2.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.909462 6 Li s 6 5.741698 1 Li s + 98 -4.110078 6 Li s 10 4.078006 1 Li s + 96 -1.483048 6 Li py 8 1.370419 1 Li py + 112 1.226073 6 Li dxx 117 1.222994 6 Li dzz + 27 -1.196163 1 Li dyy 29 -1.181462 1 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.273891D+00 + MO Center= 4.3D-03, 5.8D-01, 1.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.468667 7 Li s 69 5.424972 5 Li s + 14 4.499397 1 Li s 131 -4.388792 7 Li s + 73 -4.359217 5 Li s 102 4.339622 6 Li s + 123 3.872178 7 Li s 65 3.837390 5 Li s + 98 -3.422234 6 Li s 10 -3.383022 1 Li s + + Vector 121 Occ=0.000000D+00 E= 1.282881D+00 + MO Center= 7.8D-03, -3.0D-02, 9.5D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.410666 1 Li pz 97 1.397901 6 Li pz + 95 -1.388578 6 Li px 7 1.345458 1 Li px + 113 -1.167687 6 Li dxy 116 1.169719 6 Li dyz + 28 -1.131062 1 Li dyz 25 1.082835 1 Li dxy + 142 0.985366 7 Li dxy 124 -0.970585 7 Li px + + Vector 122 Occ=0.000000D+00 E= 1.341071D+00 + MO Center= -1.0D-03, -4.1D-01, -2.6D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.741742 2 H s 53 2.733890 4 H s + 32 -2.420001 2 H s 52 -2.416098 4 H s + 94 2.057608 6 Li s 6 2.037468 1 Li s + 42 -1.472820 3 H s 149 -1.419861 8 H s + 43 -1.099251 3 H s 150 -1.095603 8 H s + + Vector 123 Occ=0.000000D+00 E= 1.374965D+00 + MO Center= -1.9D-03, -4.0D-01, -1.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.554373 1 Li s 94 -2.548358 6 Li s + 14 -1.582993 1 Li s 102 1.535766 6 Li s + 10 1.026366 1 Li s 98 -1.000699 6 Li s + 148 0.731978 8 H s 41 -0.719462 3 H s + 21 -0.668371 1 Li dyy 109 0.664778 6 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.380568D+00 + MO Center= -1.9D-02, -6.3D-01, 1.7D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.700536 1 Li dzz 106 0.699033 6 Li dxx + 18 0.685563 1 Li dxx 111 -0.676841 6 Li dzz + 37 -0.583755 2 H px 39 -0.567084 2 H pz + 57 0.569373 4 H px 59 0.552789 4 H pz + 9 -0.347193 1 Li pz 7 0.340248 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.397176D+00 + MO Center= -1.1D-02, -2.4D-01, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.291595 7 Li s 65 2.262847 5 Li s + 73 1.286165 5 Li s 131 -1.266755 7 Li s + 33 -1.182277 2 H s 53 1.177182 4 H s + 69 -1.074152 5 Li s 127 1.068439 7 Li s + 38 0.768879 2 H py 58 -0.771185 4 H py + + Vector 126 Occ=0.000000D+00 E= 1.405406D+00 + MO Center= -1.5D-02, -9.0D-01, -2.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.714310 1 Li s 94 -6.723594 6 Li s + 115 2.249838 6 Li dyy 27 -2.227010 1 Li dyy + 98 -2.121259 6 Li s 10 2.067490 1 Li s + 114 -1.764304 6 Li dxz 26 1.722091 1 Li dxz + 97 1.401907 6 Li pz 95 1.391372 6 Li px + + Vector 127 Occ=0.000000D+00 E= 1.437241D+00 + MO Center= -6.1D-03, 4.9D-02, 6.1D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.220686 5 Li s 123 2.216140 7 Li s + 6 -1.920582 1 Li s 94 -1.776226 6 Li s + 14 0.989178 1 Li s 131 -0.974608 7 Li s + 73 -0.913187 5 Li s 102 0.890152 6 Li s + 32 0.829353 2 H s 52 0.815462 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.466365D+00 + MO Center= 7.7D-02, 7.4D-01, 8.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.107536 5 Li s 131 -1.099968 7 Li s + 156 -0.725357 8 H pz 135 0.720892 7 Li dxx + 82 -0.708153 5 Li dzz 47 -0.699552 3 H px + 154 0.696814 8 H px 49 0.692560 3 H pz + 77 0.515047 5 Li dxx 123 -0.508511 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.476063D+00 + MO Center= -6.5D-02, -6.2D-01, -7.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.791710 5 Li s 131 -5.793506 7 Li s + 65 2.864749 5 Li s 123 -2.869678 7 Li s + 33 -1.754923 2 H s 53 1.758391 4 H s + 86 -1.723902 5 Li dyy 144 1.716823 7 Li dyy + 88 -1.538612 5 Li dzz 146 1.528755 7 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.531881D+00 + MO Center= -7.2D-03, -2.5D-01, -1.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.443378 6 Li s 6 4.399576 1 Li s + 65 3.362931 5 Li s 123 3.308790 7 Li s + 14 -2.760100 1 Li s 102 -2.720919 6 Li s + 73 2.686432 5 Li s 131 2.643170 7 Li s + 69 -2.099919 5 Li s 127 -2.107539 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.562699D+00 + MO Center= 2.9D-02, 1.1D+00, 3.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.165825 6 Li s 14 7.041500 1 Li s + 41 -4.272062 3 H s 148 4.252772 8 H s + 43 2.943334 3 H s 150 -2.856299 8 H s + 149 2.604963 8 H s 42 -2.586690 3 H s + 154 -2.459218 8 H px 47 -2.430521 3 H px + + Vector 132 Occ=0.000000D+00 E= 1.607038D+00 + MO Center= 6.0D-03, 8.3D-01, 1.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.126722 5 Li s 131 -3.101525 7 Li s + 123 -2.960859 7 Li s 65 2.758905 5 Li s + 144 1.681442 7 Li dyy 86 -1.602672 5 Li dyy + 146 1.527399 7 Li dzz 141 1.505414 7 Li dxx + 83 -1.437809 5 Li dxx 88 -1.431201 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.622681D+00 + MO Center= -4.3D-03, -2.9D-02, -1.5D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.771280 1 Li s 94 12.589659 6 Li s + 65 11.244523 5 Li s 123 11.175528 7 Li s + 24 -4.827244 1 Li dxx 29 -4.817552 1 Li dzz + 112 -4.738008 6 Li dxx 117 -4.720590 6 Li dzz + 86 -4.585046 5 Li dyy 144 -4.550681 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.686688D+00 + MO Center= 1.4D-02, 7.0D-01, 6.2D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.346520 5 Li s 123 -15.295122 7 Li s + 86 -6.344392 5 Li dyy 144 6.315263 7 Li dyy + 83 -6.135306 5 Li dxx 88 -6.120735 5 Li dzz + 146 6.127873 7 Li dzz 141 6.084590 7 Li dxx + 73 3.871033 5 Li s 131 -3.880465 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.742512D+00 + MO Center= 2.4D-02, -2.1D-01, 3.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.432777 6 Li s 6 11.766219 1 Li s + 123 -8.861223 7 Li s 65 -8.758402 5 Li s + 115 -5.591017 6 Li dyy 112 -5.413647 6 Li dxx + 117 -5.408584 6 Li dzz 27 -5.227046 1 Li dyy + 24 -5.105422 1 Li dxx 29 -5.113335 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.751537D+00 + MO Center= -5.1D-02, -1.1D+00, -5.4D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.079086 1 Li s 102 -18.889635 6 Li s + 6 13.270974 1 Li s 94 -12.810684 6 Li s + 24 -6.773852 1 Li dxx 29 -6.754409 1 Li dzz + 112 6.537610 6 Li dxx 117 6.512896 6 Li dzz + 27 -6.130129 1 Li dyy 115 5.938833 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.573086D+00 + MO Center= 4.6D-02, -4.2D-01, -6.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.590045 4 H s 32 2.358088 2 H s + 51 -2.130332 4 H s 31 -1.971347 2 H s + 131 1.502469 7 Li s 102 -1.493502 6 Li s + 14 -1.405384 1 Li s 73 1.361212 5 Li s + 53 -1.197429 4 H s 50 1.135679 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.595367D+00 + MO Center= -6.7D-02, -7.3D-01, 3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.300892 2 H s 52 -3.125737 4 H s + 31 -2.347224 2 H s 51 2.204178 4 H s + 73 1.718222 5 Li s 131 -1.638789 7 Li s + 30 1.221484 2 H s 50 -1.145356 4 H s + 33 -0.993375 2 H s 53 0.914838 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.697644D+00 + MO Center= 4.1D-02, 1.3D+00, 4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.260234 8 H s 41 4.204266 3 H s + 149 2.648004 8 H s 42 -2.600492 3 H s + 6 -1.774742 1 Li s 94 1.738341 6 Li s + 150 -1.256379 8 H s 147 1.205557 8 H s + 43 1.186834 3 H s 40 -1.162076 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.841652D+00 + MO Center= 1.4D-02, 9.2D-01, 2.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.918726 6 Li s 42 -1.852933 3 H s + 14 1.795293 1 Li s 73 -1.765576 5 Li s + 131 -1.767908 7 Li s 149 -1.671936 8 H s + 41 1.619715 3 H s 148 1.431979 8 H s + 40 -1.040303 3 H s 33 1.022583 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.503662D+00 + MO Center= 4.2D-01, -1.0D-01, -4.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.877884 6 Li s 10 1.404330 1 Li s + 69 -1.259756 5 Li s 127 -1.264771 7 Li s + 102 -1.103468 6 Li s 150 1.103192 8 H s + 131 0.813390 7 Li s 41 0.795417 3 H s + 73 0.795706 5 Li s 6 -0.737569 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.504043D+00 + MO Center= -5.0D-02, 1.7D-01, 6.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.902908 1 Li s 98 1.540513 6 Li s + 127 -1.502309 7 Li s 69 -1.494669 5 Li s + 14 -1.358750 1 Li s 43 1.306977 3 H s + 131 0.936334 7 Li s 73 0.918506 5 Li s + 148 0.883782 8 H s 149 -0.821547 8 H s + + Vector 143 Occ=0.000000D+00 E= 3.504235D+00 + MO Center= -3.8D-01, -7.1D-01, 3.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.793056 2 H px 36 0.737768 2 H pz + 37 -0.732771 2 H px 95 -0.711234 6 Li px + 39 -0.692027 2 H pz 7 0.675620 1 Li px + 94 0.624586 6 Li s 9 -0.556335 1 Li pz + 97 0.543671 6 Li pz 69 -0.516524 5 Li s + + Vector 144 Occ=0.000000D+00 E= 3.528592D+00 + MO Center= -2.4D-02, -8.4D-01, -1.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.736663 7 Li s 65 1.723162 5 Li s + 38 0.789369 2 H py 35 -0.784085 2 H py + 58 -0.784537 4 H py 55 0.779052 4 H py + 73 -0.572614 5 Li s 131 0.550266 7 Li s + 141 0.509021 7 Li dxx 146 0.503788 7 Li dzz + + Vector 145 Occ=0.000000D+00 E= 3.568443D+00 + MO Center= -6.7D-03, -6.8D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.181477 1 Li s 94 1.141791 6 Li s + 65 -0.984829 5 Li s 123 -0.963595 7 Li s + 42 -0.829295 3 H s 149 -0.803112 8 H s + 58 0.785985 4 H py 38 0.775207 2 H py + 55 -0.741593 4 H py 35 -0.732273 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.670144D+00 + MO Center= -9.9D-03, -7.8D-01, -2.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.926948 4 H s 32 1.907340 2 H s + 65 1.512012 5 Li s 123 -1.513409 7 Li s + 53 0.623695 4 H s 33 -0.618959 2 H s + 56 0.572788 4 H pz 34 -0.559428 2 H px + 59 -0.561441 4 H pz 37 0.548361 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.795090D+00 + MO Center= -1.6D-02, -5.2D-01, -6.4D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.388874 2 H s 52 2.371885 4 H s + 33 -0.896407 2 H s 53 -0.889502 4 H s + 94 -0.754510 6 Li s 59 0.695101 4 H pz + 37 0.688526 2 H px 6 -0.676658 1 Li s + 39 -0.673720 2 H pz 57 -0.662898 4 H px + + Vector 148 Occ=0.000000D+00 E= 4.156407D+00 + MO Center= 5.8D-02, 1.1D+00, 6.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.134081 6 Li s 14 3.980319 1 Li s + 94 2.186136 6 Li s 6 -2.088064 1 Li s + 149 -1.226807 8 H s 42 1.122610 3 H s + 152 -0.907759 8 H py 45 0.848235 3 H py + 155 0.841438 8 H py 96 0.832720 6 Li py + + Vector 149 Occ=0.000000D+00 E= 4.194928D+00 + MO Center= 6.4D-02, 1.4D+00, 7.0D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.713129 8 H pz 154 0.705654 8 H px + 153 0.698189 8 H pz 151 -0.687139 8 H px + 49 0.664901 3 H pz 47 -0.650854 3 H px + 46 -0.640367 3 H pz 44 0.631294 3 H px + 68 -0.203046 5 Li pz 124 0.189593 7 Li px + + Vector 150 Occ=0.000000D+00 E= 4.234112D+00 + MO Center= 2.0D-03, 1.4D+00, 1.8D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.482601 5 Li s 123 -1.391050 7 Li s + 131 1.007825 7 Li s 73 -0.833493 5 Li s + 47 -0.726977 3 H px 49 0.726509 3 H pz + 46 -0.719973 3 H pz 44 0.712374 3 H px + 153 -0.668520 8 H pz 156 0.667131 8 H pz + + Vector 151 Occ=0.000000D+00 E= 4.238680D+00 + MO Center= 1.3D-02, 1.2D+00, 1.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.341205 6 Li s 14 2.267211 1 Li s + 73 -2.224232 5 Li s 42 2.182221 3 H s + 131 -2.128643 7 Li s 149 2.089223 8 H s + 32 1.697033 2 H s 52 1.693817 4 H s + 45 0.965400 3 H py 95 0.955726 6 Li px + + Vector 152 Occ=0.000000D+00 E= 4.333828D+00 + MO Center= 8.5D-03, -9.8D-02, -3.2D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.515434 5 Li s 123 2.471554 7 Li s + 6 -1.774628 1 Li s 94 -1.718366 6 Li s + 1 0.832445 1 Li s 60 -0.834056 5 Li s + 89 0.817246 6 Li s 118 -0.806692 7 Li s + 2 -0.799320 1 Li s 61 0.785979 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.367284D+00 + MO Center= -1.3D-02, 8.4D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.215604 7 Li s 65 3.143458 5 Li s + 118 1.160630 7 Li s 60 -1.136340 5 Li s + 119 -1.007852 7 Li s 61 0.984765 5 Li s + 138 0.729631 7 Li dyy 80 -0.717672 5 Li dyy + 127 0.713703 7 Li s 69 -0.696431 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.403598D+00 + MO Center= -2.4D-01, -7.7D-01, -2.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.287985 1 Li s 94 -2.467186 6 Li s + 102 1.806966 6 Li s 14 -1.697549 1 Li s + 10 -1.372256 1 Li s 1 -1.248946 1 Li s + 98 1.220976 6 Li s 2 1.165400 1 Li s + 89 0.950747 6 Li s 90 -0.931354 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.415678D+00 + MO Center= 2.3D-01, -1.2D-01, 2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.731284 6 Li s 65 2.512676 5 Li s + 123 2.504339 7 Li s 6 1.716889 1 Li s + 89 -0.997158 6 Li s 90 0.822128 6 Li s + 14 0.789501 1 Li s 60 -0.769768 5 Li s + 118 -0.757440 7 Li s 98 -0.739953 6 Li s + + Vector 156 Occ=0.000000D+00 E= 5.441939D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.884599 6 Li s 14 2.849846 1 Li s + 42 -1.479430 3 H s 149 1.468829 8 H s + 41 -1.282668 3 H s 148 1.285942 8 H s + 43 1.075909 3 H s 150 -1.063078 8 H s + 47 -0.997289 3 H px 154 -1.002137 8 H px alpha - beta orbital overlaps @@ -4562,82 +7567,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.994 0.994 1.000 1.000 0.999 0.999 1.000 0.956 0.940 0.988 + overlap 0.994 0.994 1.000 1.000 0.999 0.999 1.000 0.955 0.940 0.988 alpha 11 12 13 14 15 16 17 18 19 20 beta 12 10 13 14 15 16 17 18 19 20 - overlap 0.986 0.975 0.929 0.942 0.930 0.975 0.923 0.985 0.983 0.978 + overlap 0.986 0.975 0.929 0.943 0.931 0.976 0.923 0.985 0.982 0.979 alpha 21 22 23 24 25 26 27 28 29 30 beta 23 24 21 22 25 26 27 28 30 29 - overlap 0.873 0.940 0.983 0.959 0.954 0.942 0.950 0.986 0.890 0.980 + overlap 0.859 0.940 0.983 0.946 0.953 0.944 0.950 0.986 0.884 0.979 alpha 31 32 33 34 35 36 37 38 39 40 beta 35 31 32 36 33 39 34 37 38 40 - overlap 0.890 0.942 0.852 0.940 0.783 0.923 0.936 0.874 0.931 0.863 + overlap 0.887 0.940 0.854 0.939 0.787 0.926 0.931 0.879 0.928 0.864 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 46 47 48 50 57 - overlap 0.972 0.988 0.977 0.899 0.961 0.975 0.808 0.801 0.936 0.694 + overlap 0.973 0.988 0.976 0.900 0.962 0.974 0.804 0.797 0.936 0.703 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 51 52 53 54 55 56 58 59 60 - overlap 0.957 0.965 0.968 0.736 0.975 0.982 0.986 0.987 0.985 0.990 + overlap 0.965 0.973 0.968 0.746 0.963 0.970 0.986 0.986 0.985 0.990 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 68 69 70 - overlap 0.995 0.990 0.988 0.978 0.976 0.993 0.992 0.989 0.995 0.978 + overlap 0.995 0.990 0.988 0.970 0.967 0.994 0.992 0.988 0.995 0.979 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 80 81 - overlap 0.986 0.996 0.990 0.868 0.861 0.960 0.866 0.983 0.972 0.954 + beta 71 72 73 75 74 76 77 78 80 81 + overlap 0.987 0.996 0.990 0.763 0.770 0.964 0.851 0.995 0.985 0.956 alpha 81 82 83 84 85 86 87 88 89 90 beta 79 82 83 85 84 87 86 88 89 94 - overlap 0.858 0.999 0.998 0.882 0.988 0.991 0.979 0.931 0.971 0.698 + overlap 0.848 0.998 0.998 0.881 0.991 0.991 0.986 0.921 0.974 0.699 alpha 91 92 93 94 95 96 97 98 99 100 beta 90 91 92 93 96 95 97 98 99 100 - overlap 0.995 0.973 0.998 0.987 0.760 0.998 0.990 0.970 0.998 0.980 + overlap 0.992 0.976 0.998 0.985 0.767 0.998 0.990 0.971 0.998 0.980 alpha 101 102 103 104 105 106 107 108 109 110 - beta 102 101 103 105 104 106 107 108 109 110 - overlap 0.888 0.948 0.891 0.940 0.907 0.927 0.924 0.959 0.980 0.949 + beta 101 102 103 105 104 106 107 108 109 110 + overlap 0.842 0.892 0.903 0.926 0.902 0.926 0.925 0.959 0.964 0.931 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.990 0.999 0.977 0.862 0.822 0.932 0.968 0.999 0.984 0.982 + overlap 0.991 0.999 0.977 0.854 0.818 0.813 0.833 0.999 0.985 0.982 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 131 127 128 129 - overlap 0.999 0.997 0.906 0.982 0.997 0.791 0.763 0.995 0.975 0.990 + overlap 0.999 0.997 0.886 0.981 0.996 0.766 0.742 0.996 0.972 0.992 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 132 133 134 135 136 139 137 138 140 - overlap 0.998 0.993 0.999 0.997 0.974 0.972 0.983 0.918 1.000 0.902 + overlap 0.998 0.993 0.999 0.997 0.977 0.976 0.984 0.916 1.000 0.894 alpha 141 142 143 144 145 146 147 148 149 150 - beta 144 142 141 143 145 146 147 150 149 148 - overlap 0.767 0.716 0.717 0.905 0.904 0.999 0.700 0.978 0.984 0.971 + beta 142 141 143 144 145 146 147 149 148 150 + overlap 0.660 0.743 0.963 1.000 0.963 0.999 0.714 0.959 0.969 0.950 alpha 151 152 153 154 155 156 - beta 151 152 156 153 154 155 - overlap 0.700 0.996 0.836 0.996 0.830 0.985 + beta 151 156 152 153 154 155 + overlap 0.711 0.920 0.992 0.996 0.908 0.984 -------------------------- Expectation value of S2: @@ -4647,13 +7652,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00294405 y = -0.08432936 z = -0.00344689 + x = -0.00287417 y = -0.08614609 z = -0.00339321 moments of inertia (a.u.) ------------------ - 227.056750863723 -0.961127350889 41.240883115741 - -0.961127350889 243.094789801000 -0.445430390691 - 41.240883115741 -0.445430390691 225.415141489696 + 227.720557239650 -0.960977448473 41.027348798890 + -0.960977448473 243.331527966972 -0.438397602788 + 41.027348798890 -0.438397602788 226.059747900892 Multipole analysis of the density --------------------------------- @@ -4662,20 +7667,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.001792 -0.015865 0.018036 -0.000378 - 1 0 1 0 0.371666 -0.731540 1.112345 -0.009139 - 1 0 0 1 -0.000791 -0.023393 0.023062 -0.000460 + 1 1 0 0 0.001326 -0.016744 0.017702 0.000368 + 1 0 1 0 0.346043 -0.739640 1.114232 -0.028549 + 1 0 0 1 -0.001517 -0.024317 0.022686 0.000113 - 2 2 0 0 -4.205311 -33.075277 -26.536265 55.406230 - 2 1 1 0 0.052277 -0.254320 -0.346609 0.653206 - 2 1 0 1 -1.949440 8.128951 10.540305 -20.618696 - 2 0 2 0 -6.118502 -33.550186 -27.673784 55.105468 - 2 0 1 1 0.007325 -0.179734 -0.256564 0.443624 - 2 0 0 2 -4.110187 -33.396195 -26.914300 56.200308 + 2 2 0 0 -4.102909 -33.000142 -26.518756 55.415989 + 2 1 1 0 0.049690 -0.255726 -0.344878 0.650294 + 2 1 0 1 -1.944612 8.061527 10.460203 -20.466341 + 2 0 2 0 -6.066297 -33.614866 -27.724100 55.272668 + 2 0 1 1 0.004287 -0.179499 -0.253048 0.436834 + 2 0 0 2 -4.004336 -33.322905 -26.896772 56.215342 Line search: - step= 1.00 grad=-1.3D-03 hess= 1.5D-04 energy= -31.952131 mode=restrict - new step= 4.00 predicted energy= -31.953785 + step= 1.00 grad=-9.6D-04 hess= 4.3D-05 energy= -31.951884 mode=restrict + new step= 4.00 predicted energy= -31.954119 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 @@ -4689,14 +7702,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.91139225 -0.99096280 -0.90146817 - 2 h 1.0000 -0.95982734 -0.86266126 0.93701842 - 3 h 1.0000 -0.26102642 1.41279381 -0.24924989 - 4 h 1.0000 0.92651036 -0.85174783 -0.97862938 - 5 li 3.0000 1.23858976 0.84466075 -1.23212755 - 6 li 3.0000 0.87363732 -1.04996763 0.85669345 - 7 li 3.0000 -1.21360852 0.83150106 1.26193544 - 8 h 1.0000 0.33186359 1.37657601 0.33478716 + 1 li 3.0000 -0.91829534 -1.00842024 -0.90843591 + 2 h 1.0000 -0.93304234 -0.84161601 0.91079841 + 3 h 1.0000 -0.27955771 1.40161284 -0.26784580 + 4 h 1.0000 0.90094340 -0.83018596 -0.95050467 + 5 li 3.0000 1.24039135 0.85337252 -1.23299600 + 6 li 3.0000 0.87946258 -1.07032468 0.86287130 + 7 li 3.0000 -1.21354713 0.84010703 1.26419465 + 8 h 1.0000 0.34839170 1.36564661 0.35087751 Atomic Mass ----------- @@ -4705,13 +7718,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 23.4497482300 + Effective nuclear repulsion energy (a.u.) 23.3947045416 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0015134229 -0.0365570087 -0.0018409428 + 0.0014539409 -0.1140234779 0.0004299921 NWChem DFT Module @@ -4745,9 +7758,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4756,15 +7769,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 18.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -4772,7 +7785,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4784,1966 +7797,3203 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 69.5 - Time prior to 1st pass: 69.5 + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 14.999981046208 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 15.000003230500 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9521482918 -5.54D+01 6.80D-04 1.71D-03 74.2 - 2.77D-04 1.32D-03 - Grid integrated density: 14.999981125410 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9534234817 -1.28D-03 3.18D-04 2.51D-04 78.7 - 4.29D-05 5.81D-05 - Grid integrated density: 14.999981120695 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9535310868 -1.08D-04 1.95D-04 1.83D-05 83.2 - 3.49D-05 9.05D-06 - Grid integrated density: 14.999981104676 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9535510729 -2.00D-05 9.40D-05 3.04D-06 87.7 - 7.22D-06 7.60D-07 - Grid integrated density: 14.999981101689 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -31.9535529043 -1.83D-06 3.27D-05 1.89D-07 92.1 - 3.70D-06 4.50D-08 - Grid integrated density: 14.999981098119 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -31.9535530401 -1.36D-07 7.84D-06 8.27D-09 96.8 - 8.20D-07 6.38D-09 + d= 0,ls=0.0,diis 1 -31.9536815622 -5.53D+01 4.73D-04 4.99D-04 13.1 + 2.65D-04 3.61D-04 + Grid integrated density: 15.000003269733 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9540615066 -3.80D-04 1.69D-04 6.34D-05 13.7 + 3.45D-05 1.87D-05 + Grid integrated density: 15.000003278042 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9540891222 -2.76D-05 7.77D-05 4.73D-06 14.2 + 1.77D-05 3.48D-06 + Grid integrated density: 15.000003282051 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9540937824 -4.66D-06 4.88D-05 6.32D-07 14.8 + 4.63D-06 3.95D-07 + Grid integrated density: 15.000003283393 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9540943376 -5.55D-07 1.48D-05 5.08D-08 15.3 + 2.13D-06 1.25D-08 + Grid integrated density: 15.000003283846 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9540943790 -4.14D-08 4.84D-06 1.41D-09 15.9 + 3.73D-07 7.85D-10 + Grid integrated density: 15.000003283926 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9540943816 -2.68D-09 1.89D-06 1.20D-10 16.4 + 2.29D-07 5.54D-11 + Grid integrated density: 15.000003283962 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 8 -31.9540943820 -3.60D-10 2.19D-07 6.45D-12 16.9 + 3.86D-08 5.52D-12 - Total DFT energy = -31.953553040133 - One electron energy = -85.588176854771 - Coulomb energy = 38.664051568356 - Exchange-Corr. energy = -8.479175983689 - Nuclear repulsion energy = 23.449748229972 + Total DFT energy = -31.954094382002 + One electron energy = -85.548338878345 + Coulomb energy = 38.675331509849 + Exchange-Corr. energy = -8.475791555123 + Nuclear repulsion energy = 23.394704541616 - Numeric. integr. density = 14.999981098119 + Numeric. integr. density = 15.000003283962 - Total iterative time = 27.3s + Total iterative time = 4.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.286916D+00 - MO Center= 1.0D+00, 8.4D-01, -1.0D+00, r^2= 1.2D+00 + Vector 1 Occ=1.000000D+00 E=-2.283193D+00 + MO Center= 9.9D-01, 8.5D-01, -9.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.590420 5 Li s 61 0.380646 5 Li s - 118 0.189313 7 Li s + 60 0.587030 5 Li s 61 0.378446 5 Li s + 118 0.199628 7 Li s 119 0.129043 7 Li s + 65 0.054647 5 Li s 86 -0.053353 5 Li dyy + 83 -0.053012 5 Li dxx 88 -0.053024 5 Li dzz + 73 0.049837 5 Li s 66 0.040854 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.286733D+00 - MO Center= -9.8D-01, 8.3D-01, 1.0D+00, r^2= 1.2D+00 + Vector 2 Occ=1.000000D+00 E=-2.283019D+00 + MO Center= -9.6D-01, 8.4D-01, 1.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.590526 7 Li s 119 0.380397 7 Li s - 60 -0.189665 5 Li s + 118 0.587138 7 Li s 119 0.378228 7 Li s + 60 -0.199961 5 Li s 61 -0.128469 5 Li s + 123 0.064516 7 Li s 144 -0.056293 7 Li dyy + 146 -0.053519 7 Li dzz 141 -0.052781 7 Li dxx + 131 0.046397 7 Li s 69 -0.038684 5 Li s - Vector 3 Occ=1.000000D+00 E=-2.267583D+00 - MO Center= -1.1D-01, -1.0D+00, -1.2D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.265259D+00 + MO Center= -2.1D-01, -1.0D+00, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.460817 1 Li s 89 0.414378 6 Li s - 2 0.296695 1 Li s 90 0.267058 6 Li s + 1 0.482929 1 Li s 89 0.388371 6 Li s + 2 0.311056 1 Li s 90 0.250694 6 Li s + 6 0.070684 1 Li s 94 0.065821 6 Li s + 24 -0.046238 1 Li dxx 29 -0.046261 1 Li dzz + 27 -0.043790 1 Li dyy 10 0.038219 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.266613D+00 - MO Center= 7.5D-02, -1.0D+00, 7.0D-02, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.264326D+00 + MO Center= 1.7D-01, -1.0D+00, 1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.461716 6 Li s 1 -0.415383 1 Li s - 14 -0.302007 1 Li s 102 0.302951 6 Li s - 90 0.294766 6 Li s 2 -0.264933 1 Li s + 89 0.483780 6 Li s 1 -0.389434 1 Li s + 90 0.309088 6 Li s 102 0.289270 6 Li s + 14 -0.287437 1 Li s 2 -0.248276 1 Li s + 98 0.091121 6 Li s 10 -0.084168 1 Li s + 112 -0.050751 6 Li dxx 117 -0.050434 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.960339D-01 - MO Center= 3.3D-02, 1.3D+00, 4.0D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.782769D-01 + MO Center= 3.2D-02, 1.3D+00, 3.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.230510 3 H s 148 0.230151 8 H s - 40 0.195234 3 H s 147 0.195143 8 H s - 42 0.162150 3 H s 149 0.161925 8 H s + 41 0.229375 3 H s 148 0.229138 8 H s + 40 0.190048 3 H s 147 0.189939 8 H s + 42 0.164305 3 H s 149 0.164254 8 H s + 65 0.094322 5 Li s 123 0.094268 7 Li s + 69 0.074976 5 Li s 127 0.075220 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.713589D-01 - MO Center= -1.7D-02, -7.3D-01, -1.5D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.703290D-01 + MO Center= -1.7D-02, -7.0D-01, -1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.231584 2 H s 52 0.230982 4 H s - 6 0.204973 1 Li s 94 0.202136 6 Li s - 31 0.186723 2 H s 51 0.186080 4 H s + 32 0.233843 2 H s 52 0.233281 4 H s + 6 0.199645 1 Li s 94 0.197235 6 Li s + 31 0.185812 2 H s 51 0.185170 4 H s + 30 0.146714 2 H s 50 0.146229 4 H s + 65 0.122136 5 Li s 123 0.122378 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.315039D-01 - MO Center= -1.2D-02, -7.8D-01, -2.2D-02, r^2= 3.2D+00 + Vector 7 Occ=1.000000D+00 E=-4.282135D-01 + MO Center= -1.2D-02, -7.7D-01, -2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.230238 2 H s 52 -0.230923 4 H s - 31 0.204401 2 H s 51 -0.204913 4 H s - 30 0.159189 2 H s 50 -0.159612 4 H s - 65 -0.157828 5 Li s 123 0.157159 7 Li s + 32 0.231280 2 H s 52 -0.231922 4 H s + 31 0.203500 2 H s 51 -0.203982 4 H s + 30 0.160057 2 H s 50 -0.160482 4 H s + 65 -0.159528 5 Li s 123 0.158906 7 Li s + 63 0.065544 5 Li py 5 0.064904 1 Li pz - Vector 8 Occ=1.000000D+00 E=-3.015710D-01 - MO Center= 1.6D-02, 8.9D-01, 2.2D-02, r^2= 4.8D+00 + Vector 8 Occ=1.000000D+00 E=-3.037286D-01 + MO Center= 1.7D-02, 9.2D-01, 2.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.482309 3 H s 149 -0.483698 8 H s - 150 -0.432580 8 H s 43 0.427529 3 H s - 94 -0.232627 6 Li s 6 0.230025 1 Li s - 10 0.222087 1 Li s 98 -0.221484 6 Li s + 42 0.477096 3 H s 149 -0.478309 8 H s + 150 -0.412472 8 H s 43 0.409431 3 H s + 94 -0.216684 6 Li s 6 0.214675 1 Li s + 10 0.211085 1 Li s 98 -0.209177 6 Li s + 41 0.151732 3 H s 148 -0.152103 8 H s - Vector 9 Occ=0.000000D+00 E=-1.554938D-01 - MO Center= 1.9D-02, 7.7D-01, 2.1D-02, r^2= 1.1D+01 + Vector 9 Occ=0.000000D+00 E=-1.532228D-01 + MO Center= 1.5D-02, 7.2D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.592657 6 Li s 98 0.558025 6 Li s - 14 0.545341 1 Li s 73 -0.533334 5 Li s - 131 -0.533052 7 Li s 10 0.517598 1 Li s - 33 -0.339695 2 H s 53 -0.339998 4 H s - 100 0.202545 6 Li py 12 0.190068 1 Li py + 102 0.596360 6 Li s 98 0.568105 6 Li s + 14 0.556556 1 Li s 131 -0.539476 7 Li s + 10 0.536379 1 Li s 73 -0.537521 5 Li s + 33 -0.325135 2 H s 53 -0.325404 4 H s + 100 0.205031 6 Li py 12 0.194234 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.328958D-01 - MO Center= 2.3D-02, 1.6D+00, 2.6D-02, r^2= 1.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.305536D-01 + MO Center= 2.4D-02, 1.5D+00, 2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.148077 5 Li s 127 -1.148881 7 Li s - 65 0.468186 5 Li s 123 -0.467729 7 Li s - 33 0.297991 2 H s 53 -0.297314 4 H s - 73 0.256966 5 Li s 131 -0.255833 7 Li s - 130 0.156247 7 Li pz 70 -0.153580 5 Li px + 69 1.149690 5 Li s 127 -1.150938 7 Li s + 65 0.453072 5 Li s 123 -0.452944 7 Li s + 73 0.329822 5 Li s 131 -0.328459 7 Li s + 33 0.313633 2 H s 53 -0.312357 4 H s + 130 0.155290 7 Li pz 70 -0.152706 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.211577D-01 - MO Center= 1.0D-02, 2.8D-01, 4.3D-03, r^2= 1.0D+01 + Vector 11 Occ=0.000000D+00 E=-1.186751D-01 + MO Center= 1.2D-02, 2.7D-01, 4.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.260696 7 Li px 66 0.257175 5 Li px - 68 0.255451 5 Li pz 126 -0.252380 7 Li pz - 128 -0.164353 7 Li px 70 0.163351 5 Li px - 72 0.161527 5 Li pz 130 -0.160672 7 Li pz - 9 0.150581 1 Li pz 97 -0.150966 6 Li pz + 124 -0.258116 7 Li px 66 0.254980 5 Li px + 68 0.251125 5 Li pz 126 -0.248500 7 Li pz + 128 -0.167307 7 Li px 70 0.166283 5 Li px + 72 0.163816 5 Li pz 130 -0.162929 7 Li pz + 9 0.150251 1 Li pz 97 -0.150348 6 Li pz - Vector 12 Occ=0.000000D+00 E=-1.188536D-01 - MO Center= 2.1D-02, -2.0D+00, 1.2D-02, r^2= 7.0D+00 + Vector 12 Occ=0.000000D+00 E=-1.180794D-01 + MO Center= 3.8D-03, -2.1D+00, -4.7D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.408723 7 Li s 69 0.406345 5 Li s - 43 -0.329733 3 H s 33 -0.322218 2 H s - 53 -0.322068 4 H s 65 0.309368 5 Li s - 123 0.310201 7 Li s 8 0.233827 1 Li py - 96 0.234301 6 Li py 150 -0.209020 8 H s + 69 0.447749 5 Li s 127 0.449050 7 Li s + 65 0.309406 5 Li s 123 0.309958 7 Li s + 33 -0.287432 2 H s 53 -0.287758 4 H s + 43 -0.278910 3 H s 14 -0.247953 1 Li s + 102 -0.242352 6 Li s 98 -0.219013 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.154750D-01 - MO Center= -4.2D-01, -9.7D-01, -4.2D-01, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.155148D-01 + MO Center= -2.2D-01, -1.0D+00, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.332661 1 Li s 43 -1.339103 3 H s - 150 1.314992 8 H s 98 -0.957594 6 Li s - 149 0.451082 8 H s 42 -0.448004 3 H s - 14 0.445630 1 Li s 6 0.414393 1 Li s - 94 -0.314317 6 Li s 102 -0.221614 6 Li s + 10 1.228741 1 Li s 43 -1.226546 3 H s + 150 1.222231 8 H s 98 -1.066022 6 Li s + 14 0.439262 1 Li s 149 0.429544 8 H s + 42 -0.422915 3 H s 6 0.391355 1 Li s + 94 -0.345925 6 Li s 102 -0.335126 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.125996D-01 - MO Center= 3.5D-01, 7.2D-01, 3.5D-01, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.099529D-01 + MO Center= 1.5D-01, 7.6D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.332455 6 Li s 10 0.977216 1 Li s - 102 0.736495 6 Li s 127 -0.732558 7 Li s - 69 -0.725056 5 Li s 73 -0.717970 5 Li s - 131 -0.717101 7 Li s 14 0.650857 1 Li s - 33 -0.462892 2 H s 53 -0.464851 4 H s + 98 1.240686 6 Li s 10 1.092157 1 Li s + 131 -0.748470 7 Li s 73 -0.743748 5 Li s + 102 0.736417 6 Li s 127 -0.724509 7 Li s + 69 -0.714593 5 Li s 14 0.696553 1 Li s + 53 -0.513055 4 H s 33 -0.510100 2 H s - Vector 15 Occ=0.000000D+00 E=-7.574944D-02 - MO Center= 5.0D-02, 1.3D+00, 2.2D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.442482D-02 + MO Center= 4.8D-02, 1.3D+00, 1.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.697517 6 Li s 10 0.679617 1 Li s - 131 0.612269 7 Li s 73 0.582654 5 Li s - 14 -0.572226 1 Li s 102 -0.494695 6 Li s - 33 -0.473039 2 H s 53 -0.472385 4 H s - 127 -0.442340 7 Li s 69 -0.437445 5 Li s + 98 0.791746 6 Li s 10 0.771682 1 Li s + 127 -0.510525 7 Li s 33 -0.507105 2 H s + 53 -0.506864 4 H s 69 -0.503597 5 Li s + 131 0.444706 7 Li s 73 0.420215 5 Li s + 14 -0.401974 1 Li s 102 -0.339233 6 Li s - Vector 16 Occ=0.000000D+00 E=-6.776300D-02 - MO Center= -2.3D-02, -5.6D-01, 2.6D-03, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.709968D-02 + MO Center= -2.7D-02, -6.8D-01, 2.4D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.442272 5 Li s 131 -1.449250 7 Li s - 69 -0.481881 5 Li s 127 0.477312 7 Li s - 75 -0.397405 5 Li py 133 0.399241 7 Li py - 65 -0.377072 5 Li s 123 0.374292 7 Li s - 68 -0.280367 5 Li pz 124 0.275008 7 Li px + 131 -1.268480 7 Li s 73 1.259387 5 Li s + 69 -0.529526 5 Li s 127 0.524198 7 Li s + 133 0.389067 7 Li py 75 -0.386780 5 Li py + 65 -0.361018 5 Li s 123 0.358345 7 Li s + 68 -0.257899 5 Li pz 124 0.252804 7 Li px - Vector 17 Occ=0.000000D+00 E=-6.208758D-02 - MO Center= 1.7D-02, 2.0D+00, 2.7D-02, r^2= 3.3D+01 + Vector 17 Occ=0.000000D+00 E=-6.135362D-02 + MO Center= 2.1D-02, 2.0D+00, 3.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.817161 6 Li s 10 1.792841 1 Li s - 150 0.970433 8 H s 43 -0.938787 3 H s - 14 -0.490404 1 Li s 102 0.478167 6 Li s - 94 -0.381401 6 Li s 6 0.378155 1 Li s - 99 0.328864 6 Li px 101 0.324262 6 Li pz + 98 -1.737932 6 Li s 10 1.717747 1 Li s + 150 0.812350 8 H s 43 -0.787250 3 H s + 94 -0.365185 6 Li s 6 0.362788 1 Li s + 99 0.307123 6 Li px 104 0.305088 6 Li py + 101 0.303052 6 Li pz 11 0.297532 1 Li px - Vector 18 Occ=0.000000D+00 E=-5.217525D-02 - MO Center= 4.7D-02, 1.2D+00, 5.2D-02, r^2= 6.2D+01 + Vector 18 Occ=0.000000D+00 E=-5.170452D-02 + MO Center= 3.7D-02, 9.4D-01, 3.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.768463 5 Li s 131 0.759331 7 Li s - 103 0.366229 6 Li px 105 0.360361 6 Li pz - 15 -0.354403 1 Li px 17 -0.349373 1 Li pz - 104 -0.274847 6 Li py 75 0.262101 5 Li py - 133 0.259631 7 Li py 134 0.237580 7 Li pz + 73 0.952832 5 Li s 131 0.944938 7 Li s + 103 0.382612 6 Li px 15 -0.378345 1 Li px + 105 0.376197 6 Li pz 17 -0.373220 1 Li pz + 104 -0.307979 6 Li py 16 -0.266346 1 Li py + 75 0.216097 5 Li py 133 0.213699 7 Li py - Vector 19 Occ=0.000000D+00 E=-4.446017D-02 - MO Center= 1.1D-01, 3.5D+00, 3.5D-02, r^2= 5.6D+01 + Vector 19 Occ=0.000000D+00 E=-4.396838D-02 + MO Center= 1.2D-01, 3.5D+00, 1.9D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.548757 5 Li s 131 -7.321651 7 Li s - 75 -1.646388 5 Li py 133 1.594848 7 Li py - 74 -1.518979 5 Li px 134 1.518783 7 Li pz - 76 1.474186 5 Li pz 132 -1.432673 7 Li px - 69 0.973917 5 Li s 127 -0.956495 7 Li s + 73 7.625279 5 Li s 131 -7.350248 7 Li s + 75 -1.591759 5 Li py 74 -1.566724 5 Li px + 134 1.559994 7 Li pz 76 1.527882 5 Li pz + 133 1.531527 7 Li py 132 -1.477864 7 Li px + 69 0.950998 5 Li s 127 -0.933143 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.358589D-02 - MO Center= -1.6D-01, -3.6D+00, -1.1D-01, r^2= 6.0D+01 + Vector 20 Occ=0.000000D+00 E=-4.332966D-02 + MO Center= -1.7D-01, -3.4D+00, -9.4D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.297835 1 Li s 131 -13.250773 7 Li s - 73 -12.947648 5 Li s 102 12.589204 6 Li s - 16 2.715607 1 Li py 104 2.692209 6 Li py - 133 1.930993 7 Li py 75 1.891505 5 Li py - 134 1.664673 7 Li pz 74 1.590868 5 Li px + 14 12.560542 1 Li s 131 -12.525190 7 Li s + 73 -12.152189 5 Li s 102 11.856530 6 Li s + 16 2.624684 1 Li py 104 2.598780 6 Li py + 133 1.854890 7 Li py 75 1.805719 5 Li py + 134 1.622255 7 Li pz 74 1.536824 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.108602D-02 - MO Center= -2.2D-01, -3.5D+00, -2.6D-01, r^2= 5.5D+01 + Vector 21 Occ=0.000000D+00 E=-4.134095D-02 + MO Center= -1.4D-01, -3.9D+00, -1.7D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.778785 6 Li s 14 21.468640 1 Li s - 73 5.519376 5 Li s 131 -5.213176 7 Li s - 17 3.800857 1 Li pz 105 3.592875 6 Li pz - 104 -2.689967 6 Li py 16 2.313075 1 Li py - 15 2.120517 1 Li px 103 1.972186 6 Li px + 102 -22.253175 6 Li s 14 21.890652 1 Li s + 17 3.046223 1 Li pz 15 3.008869 1 Li px + 103 2.894649 6 Li px 105 2.889144 6 Li pz + 104 -2.804812 6 Li py 16 2.459991 1 Li py + 10 1.160204 1 Li s 98 -1.156251 6 Li s - Vector 22 Occ=0.000000D+00 E=-4.105848D-02 - MO Center= -1.5D-01, -2.2D+00, -1.4D-01, r^2= 4.7D+01 + Vector 22 Occ=0.000000D+00 E=-4.033013D-02 + MO Center= -1.2D-01, -1.8D+00, -1.2D-01, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.576571 5 Li s 131 -11.573775 7 Li s - 14 -10.090124 1 Li s 102 10.090778 6 Li s - 15 -3.218514 1 Li px 103 -3.098580 6 Li px - 75 -2.176940 5 Li py 133 2.119082 7 Li py - 104 1.232895 6 Li py 74 -1.128622 5 Li px + 73 12.670007 5 Li s 131 -12.599623 7 Li s + 75 -2.451646 5 Li py 133 2.426329 7 Li py + 15 -2.112056 1 Li px 103 -2.062783 6 Li px + 17 2.026789 1 Li pz 105 2.012957 6 Li pz + 74 -0.862812 5 Li px 134 0.842442 7 Li pz - Vector 23 Occ=0.000000D+00 E=-4.010048D-02 - MO Center= 2.3D-01, 9.0D-01, 2.5D-01, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.942860D-02 + MO Center= 1.0D-01, 9.8D-01, 1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.813227 6 Li s 131 -2.130400 7 Li s - 73 -1.958924 5 Li s 133 1.274959 7 Li py - 75 1.241771 5 Li py 103 -1.193548 6 Li px - 105 -1.154379 6 Li pz 16 -0.711925 1 Li py - 17 0.682495 1 Li pz 15 0.671017 1 Li px + 102 2.835450 6 Li s 131 -2.099061 7 Li s + 73 -1.972539 5 Li s 133 1.278690 7 Li py + 75 1.248869 5 Li py 14 1.166581 1 Li s + 105 -1.076974 6 Li pz 103 -1.049489 6 Li px + 17 0.857472 1 Li pz 15 0.802533 1 Li px - Vector 24 Occ=0.000000D+00 E=-3.980382D-02 - MO Center= 6.1D-02, 7.3D-01, 6.2D-02, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.934404D-02 + MO Center= 8.1D-02, 5.5D-01, 6.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.140361 5 Li px 132 -1.128048 7 Li px - 134 -1.133016 7 Li pz 76 1.122404 5 Li pz - 103 0.271656 6 Li px 105 -0.260984 6 Li pz - 131 0.230438 7 Li s 15 -0.203343 1 Li px - 73 -0.181004 5 Li s 17 0.169069 1 Li pz + 134 -1.072577 7 Li pz 76 1.050038 5 Li pz + 74 1.015716 5 Li px 132 -0.988777 7 Li px + 103 0.508728 6 Li px 131 0.452166 7 Li s + 15 -0.401363 1 Li px 105 -0.341019 6 Li pz + 17 0.249581 1 Li pz 102 -0.213527 6 Li s - Vector 25 Occ=0.000000D+00 E=-3.475347D-02 - MO Center= 9.3D-03, -9.5D-01, -3.2D-03, r^2= 5.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.445566D-02 + MO Center= 1.0D-02, -7.8D-01, -2.1D-03, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -3.793026 1 Li pz 103 -3.782941 6 Li px - 105 3.755753 6 Li pz 15 3.644886 1 Li px - 74 2.534432 5 Li px 76 2.546006 5 Li pz - 132 -2.521485 7 Li px 134 -2.449055 7 Li pz - 13 -0.735160 1 Li pz 99 -0.724854 6 Li px + 17 -3.739125 1 Li pz 103 -3.718199 6 Li px + 105 3.690822 6 Li pz 15 3.586905 1 Li px + 74 2.556284 5 Li px 76 2.564583 5 Li pz + 132 -2.544319 7 Li px 134 -2.476745 7 Li pz + 13 -0.724175 1 Li pz 99 -0.711774 6 Li px - Vector 26 Occ=0.000000D+00 E=-3.375990D-02 - MO Center= -5.6D-02, -2.8D-01, -3.3D-02, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.331063D-02 + MO Center= -4.7D-02, -3.3D-01, -2.3D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.796823 6 Li s 14 10.359434 1 Li s - 16 -4.484627 1 Li py 104 4.211434 6 Li py - 105 3.816575 6 Li pz 103 3.734188 6 Li px - 15 3.700430 1 Li px 17 3.500640 1 Li pz - 132 -2.164203 7 Li px 134 -2.116505 7 Li pz + 102 -12.435856 6 Li s 14 11.967180 1 Li s + 16 -4.426263 1 Li py 104 4.115284 6 Li py + 105 4.014221 6 Li pz 103 3.942435 6 Li px + 15 3.896266 1 Li px 17 3.698639 1 Li pz + 132 -2.101974 7 Li px 134 -2.071210 7 Li pz - Vector 27 Occ=0.000000D+00 E=-3.322402D-02 - MO Center= 9.7D-02, 7.5D-01, 6.7D-02, r^2= 7.3D+01 + Vector 27 Occ=0.000000D+00 E=-3.266795D-02 + MO Center= 9.3D-02, 5.6D-01, 4.3D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.784684 1 Li s 73 -12.282981 5 Li s - 131 -12.299028 7 Li s 102 11.616756 6 Li s - 75 2.693070 5 Li py 133 2.662808 7 Li py - 104 1.488957 6 Li py 16 1.185288 1 Li py - 10 -0.715670 1 Li s 98 -0.671966 6 Li s + 14 14.989966 1 Li s 131 -14.655644 7 Li s + 73 -14.555642 5 Li s 102 13.996625 6 Li s + 75 3.074118 5 Li py 133 3.040062 7 Li py + 104 1.842593 6 Li py 16 1.609541 1 Li py + 134 0.832751 7 Li pz 132 -0.765089 7 Li px - Vector 28 Occ=0.000000D+00 E=-3.120204D-02 - MO Center= -1.2D-02, 4.5D-01, 1.6D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.081836D-02 + MO Center= -2.1D-02, 4.2D-01, 2.3D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.639036 5 Li s 131 -22.359243 7 Li s - 76 4.720780 5 Li pz 134 4.674751 7 Li pz - 74 -4.629192 5 Li px 132 -4.607647 7 Li px - 133 -1.015486 7 Li py 75 0.917155 5 Li py - 33 0.739674 2 H s 53 -0.737398 4 H s + 73 22.059147 5 Li s 131 -21.942116 7 Li s + 76 4.591782 5 Li pz 134 4.566324 7 Li pz + 74 -4.500624 5 Li px 132 -4.496882 7 Li px + 133 -1.026419 7 Li py 75 0.952040 5 Li py + 53 -0.724635 4 H s 33 0.719812 2 H s - Vector 29 Occ=0.000000D+00 E=-2.919637D-02 - MO Center= -4.1D-03, 1.2D+00, 4.0D-03, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E=-2.829764D-02 + MO Center= -8.8D-03, 1.2D+00, 1.7D-03, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.255572 6 Li s 73 -20.893768 5 Li s - 131 -20.961562 7 Li s 14 19.701398 1 Li s - 75 3.719350 5 Li py 133 3.670645 7 Li py - 10 2.886258 1 Li s 98 2.877360 6 Li s - 134 2.864344 7 Li pz 74 2.803745 5 Li px + 102 -17.954644 6 Li s 73 17.235296 5 Li s + 131 17.297657 7 Li s 14 -15.601172 1 Li s + 75 -3.214947 5 Li py 133 -3.188144 7 Li py + 10 -2.704561 1 Li s 98 -2.680177 6 Li s + 134 -2.566548 7 Li pz 74 -2.527918 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.834167D-02 - MO Center= 4.9D-02, 2.7D+00, 5.9D-02, r^2= 8.0D+01 + Vector 30 Occ=0.000000D+00 E=-2.779583D-02 + MO Center= 6.1D-02, 2.8D+00, 6.7D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 79.760254 1 Li s 102 -79.760759 6 Li s - 15 8.684488 1 Li px 17 8.556025 1 Li pz - 103 8.527959 6 Li px 105 8.374677 6 Li pz - 104 -5.236879 6 Li py 16 4.681648 1 Li py - 74 3.419311 5 Li px 132 3.414493 7 Li px + 14 75.218601 1 Li s 102 -74.851771 6 Li s + 15 8.176572 1 Li px 17 8.046378 1 Li pz + 103 8.006836 6 Li px 105 7.860787 6 Li pz + 104 -4.924655 6 Li py 16 4.427929 1 Li py + 74 3.330164 5 Li px 132 3.278766 7 Li px - Vector 31 Occ=0.000000D+00 E=-2.440385D-02 - MO Center= 7.1D-02, -6.1D-01, 6.5D-02, r^2= 3.2D+01 + Vector 31 Occ=0.000000D+00 E=-2.383644D-02 + MO Center= 6.4D-02, -8.6D-01, 5.8D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.815868 6 Li s 14 -31.191538 1 Li s - 43 -7.424254 3 H s 150 7.458932 8 H s - 103 -4.748019 6 Li px 105 -4.667168 6 Li pz - 10 4.574104 1 Li s 15 -4.271051 1 Li px - 17 -4.275009 1 Li pz 98 -4.091338 6 Li s + 102 46.305594 6 Li s 14 -41.283118 1 Li s + 43 -6.797029 3 H s 150 6.826560 8 H s + 103 -5.699029 6 Li px 105 -5.589214 6 Li pz + 15 -5.331332 1 Li px 17 -5.312153 1 Li pz + 10 4.556194 1 Li s 98 -4.155522 6 Li s - Vector 32 Occ=0.000000D+00 E=-2.172488D-02 - MO Center= -1.4D-01, -2.6D+00, -1.3D-01, r^2= 6.0D+01 + Vector 32 Occ=0.000000D+00 E=-2.095769D-02 + MO Center= -1.2D-01, -2.4D+00, -1.4D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 53.196497 1 Li s 73 -51.522014 5 Li s - 131 -49.957492 7 Li s 102 49.301719 6 Li s - 104 8.693042 6 Li py 16 8.633237 1 Li py - 75 7.040893 5 Li py 133 6.713136 7 Li py - 15 5.110811 1 Li px 17 4.841127 1 Li pz + 14 55.737377 1 Li s 131 -53.464005 7 Li s + 73 -52.781396 5 Li s 102 51.484326 6 Li s + 16 9.080148 1 Li py 104 9.083853 6 Li py + 133 7.447968 7 Li py 75 7.380476 5 Li py + 15 5.124067 1 Li px 17 5.122933 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.145212D-02 - MO Center= -5.0D-02, -1.9D+00, -7.8D-02, r^2= 6.2D+01 + Vector 33 Occ=0.000000D+00 E=-2.074766D-02 + MO Center= -6.2D-02, -1.8D+00, -5.2D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -40.355802 7 Li s 73 38.054385 5 Li s - 133 7.224912 7 Li py 75 -6.928608 5 Li py - 17 5.370352 1 Li pz 103 -5.200293 6 Li px - 15 -5.100750 1 Li px 105 5.084073 6 Li pz - 127 -3.801887 7 Li s 69 3.694781 5 Li s + 73 40.195694 5 Li s 131 -39.864323 7 Li s + 75 -7.295731 5 Li py 133 7.230955 7 Li py + 17 5.251123 1 Li pz 15 -5.201968 1 Li px + 105 5.210780 6 Li pz 103 -5.079768 6 Li px + 69 3.666988 5 Li s 127 -3.615262 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.460701D-02 - MO Center= -5.1D-02, -1.3D-01, -5.3D-02, r^2= 6.3D+01 + Vector 34 Occ=0.000000D+00 E=-1.406543D-02 + MO Center= -5.5D-02, -1.6D-01, -5.9D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 5.584614 6 Li px 105 -5.576215 6 Li pz - 17 5.243188 1 Li pz 15 -5.014461 1 Li px - 76 -4.248585 5 Li pz 132 4.234103 7 Li px - 74 -3.594146 5 Li px 134 3.539568 7 Li pz - 73 -2.914741 5 Li s 131 2.585872 7 Li s + 103 5.431848 6 Li px 105 -5.410307 6 Li pz + 17 5.154258 1 Li pz 15 -4.912192 1 Li px + 76 -4.171767 5 Li pz 132 4.150655 7 Li px + 74 -3.521961 5 Li px 134 3.469200 7 Li pz + 73 -2.740071 5 Li s 131 2.404074 7 Li s - Vector 35 Occ=0.000000D+00 E=-1.364624D-02 - MO Center= 1.4D-01, 3.0D+00, 1.0D-01, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-1.310995D-02 + MO Center= 1.4D-01, 2.7D+00, 9.6D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 54.113841 5 Li s 131 -54.315545 7 Li s - 134 7.697187 7 Li pz 74 -7.581412 5 Li px - 76 7.082634 5 Li pz 132 -7.034360 7 Li px - 75 -6.957888 5 Li py 133 6.902091 7 Li py - 15 -3.967296 1 Li px 17 3.976482 1 Li pz + 73 53.484526 5 Li s 131 -53.570199 7 Li s + 134 7.930844 7 Li pz 74 -7.841604 5 Li px + 76 7.366173 5 Li pz 132 -7.317780 7 Li px + 75 -6.446082 5 Li py 133 6.372160 7 Li py + 17 3.574323 1 Li pz 15 -3.516014 1 Li px - Vector 36 Occ=0.000000D+00 E=-1.274592D-02 - MO Center= -1.8D-02, -9.7D-01, -1.7D-02, r^2= 5.9D+01 + Vector 36 Occ=0.000000D+00 E=-1.202275D-02 + MO Center= -1.6D-02, -9.1D-01, -1.4D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.451988 1 Li s 102 -16.079220 6 Li s - 16 -5.953633 1 Li py 104 5.794115 6 Li py - 105 5.162449 6 Li pz 103 5.132401 6 Li px - 15 5.090723 1 Li px 17 4.878468 1 Li pz - 132 -2.818267 7 Li px 76 -2.710992 5 Li pz + 14 16.159389 1 Li s 102 -15.517798 6 Li s + 16 -5.930663 1 Li py 104 5.666982 6 Li py + 103 5.014153 6 Li px 105 5.023934 6 Li pz + 15 4.939713 1 Li px 17 4.692806 1 Li pz + 132 -2.711448 7 Li px 76 -2.661852 5 Li pz - Vector 37 Occ=0.000000D+00 E=-1.258138D-02 - MO Center= 3.3D-02, 2.8D+00, 1.1D-01, r^2= 5.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.127869D-02 + MO Center= 3.1D-02, 2.7D+00, 8.3D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.636262 1 Li s 131 -27.294697 7 Li s - 102 26.773961 6 Li s 73 -26.640136 5 Li s - 69 6.686414 5 Li s 127 6.676344 7 Li s - 98 -5.577738 6 Li s 10 -5.382975 1 Li s - 75 4.603552 5 Li py 133 4.613458 7 Li py + 14 19.986995 1 Li s 131 -19.566456 7 Li s + 73 -18.947840 5 Li s 102 18.969103 6 Li s + 69 7.209726 5 Li s 127 7.145417 7 Li s + 98 -5.273698 6 Li s 10 -5.078825 1 Li s + 75 3.561960 5 Li py 133 3.557815 7 Li py - Vector 38 Occ=0.000000D+00 E=-8.508647D-03 - MO Center= -1.8D-02, -6.7D-01, -1.2D-02, r^2= 3.7D+01 + Vector 38 Occ=0.000000D+00 E=-8.270278D-03 + MO Center= -2.1D-02, -3.1D-01, 7.0D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.450402 5 Li s 131 -16.513894 7 Li s - 127 -8.389544 7 Li s 69 8.263728 5 Li s - 76 3.601403 5 Li pz 132 -3.555742 7 Li px - 134 3.552916 7 Li pz 74 -3.509800 5 Li px - 129 2.719321 7 Li py 71 -2.699702 5 Li py + 131 -10.730083 7 Li s 73 10.547985 5 Li s + 127 -8.714397 7 Li s 69 8.545004 5 Li s + 33 2.970982 2 H s 53 -2.914031 4 H s + 129 2.878670 7 Li py 71 -2.842751 5 Li py + 76 2.776006 5 Li pz 132 -2.743362 7 Li px - Vector 39 Occ=0.000000D+00 E=-7.343998D-03 - MO Center= -2.8D-02, -1.6D+00, -4.3D-02, r^2= 4.7D+01 + Vector 39 Occ=0.000000D+00 E=-6.786398D-03 + MO Center= -1.9D-02, -1.7D+00, -4.1D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.380128 1 Li s 73 -23.907718 5 Li s - 131 -23.962529 7 Li s 102 23.218268 6 Li s - 33 5.184996 2 H s 53 5.195769 4 H s - 98 -5.073395 6 Li s 10 -4.883355 1 Li s - 104 4.308388 6 Li py 16 4.090438 1 Li py + 14 24.732289 1 Li s 73 -23.990010 5 Li s + 131 -24.030932 7 Li s 102 23.074771 6 Li s + 98 -6.887267 6 Li s 10 -6.574076 1 Li s + 53 5.445522 4 H s 33 5.407590 2 H s + 104 4.348201 6 Li py 16 4.205522 1 Li py - Vector 40 Occ=0.000000D+00 E=-2.013301D-03 - MO Center= -2.2D-03, -4.3D-01, -2.5D-03, r^2= 6.9D+01 + Vector 40 Occ=0.000000D+00 E=-1.928084D-03 + MO Center= 4.5D-03, -3.7D-01, 5.2D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -125.900267 6 Li s 14 124.746255 1 Li s - 15 14.692603 1 Li px 17 14.523573 1 Li pz - 103 14.480206 6 Li px 105 14.236411 6 Li pz - 10 11.394652 1 Li s 98 -11.087766 6 Li s - 104 -9.236703 6 Li py 16 8.047597 1 Li py + 102 -121.483152 6 Li s 14 120.359635 1 Li s + 15 14.304982 1 Li px 17 14.130594 1 Li pz + 103 14.097030 6 Li px 105 13.856107 6 Li pz + 10 11.465891 1 Li s 98 -11.214906 6 Li s + 104 -8.996630 6 Li py 16 7.802152 1 Li py - Vector 41 Occ=0.000000D+00 E= 5.335680D-03 - MO Center= -4.4D-02, -1.6D+00, -4.7D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E= 7.314814D-03 + MO Center= -4.2D-02, -1.5D+00, -4.3D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.170205 6 Li s 131 -10.624262 7 Li s - 73 -10.499495 5 Li s 14 8.223968 1 Li s - 69 -7.146451 5 Li s 127 -7.166120 7 Li s - 98 6.821345 6 Li s 10 6.237773 1 Li s - 100 3.315258 6 Li py 12 3.210548 1 Li py + 102 13.658021 6 Li s 131 -11.617328 7 Li s + 73 -11.522595 5 Li s 14 9.744228 1 Li s + 69 -6.266889 5 Li s 127 -6.267055 7 Li s + 98 5.565851 6 Li s 10 5.110097 1 Li s + 100 2.992706 6 Li py 12 2.922525 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.001210D-02 - MO Center= 2.9D-03, 1.0D-01, 1.5D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.130800D-02 + MO Center= 2.0D-03, 1.2D-01, 1.1D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.927802 7 Li px 72 0.906109 5 Li pz - 70 0.885430 5 Li px 130 -0.853491 7 Li pz - 13 0.711022 1 Li pz 99 0.694034 6 Li px - 101 -0.689353 6 Li pz 11 -0.683483 1 Li px - 105 0.680723 6 Li pz 15 0.666265 1 Li px + 128 -0.931075 7 Li px 70 0.896645 5 Li px + 72 0.900985 5 Li pz 130 -0.857090 7 Li pz + 13 0.707463 1 Li pz 99 0.692589 6 Li px + 11 -0.681513 1 Li px 101 -0.684152 6 Li pz + 132 0.660663 7 Li px 134 0.659648 7 Li pz - Vector 43 Occ=0.000000D+00 E= 2.275143D-02 - MO Center= 2.5D-02, 1.4D+00, 1.4D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.473993D-02 + MO Center= 2.8D-02, 1.4D+00, 1.5D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.426392 5 Li s 131 -24.429809 7 Li s - 69 -4.595103 5 Li s 127 4.589821 7 Li s - 76 4.187602 5 Li pz 134 4.200323 7 Li pz - 74 -4.139076 5 Li px 132 -4.121812 7 Li px - 33 -3.036173 2 H s 53 3.022888 4 H s + 73 24.137676 5 Li s 131 -24.177465 7 Li s + 69 -4.755289 5 Li s 127 4.719674 7 Li s + 76 4.154214 5 Li pz 134 4.170432 7 Li pz + 74 -4.052635 5 Li px 132 -4.035387 7 Li px + 33 -3.261140 2 H s 53 3.258175 4 H s - Vector 44 Occ=0.000000D+00 E= 2.620824D-02 - MO Center= -2.4D-02, -9.8D-01, -2.7D-02, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.677058D-02 + MO Center= -2.7D-02, -9.5D-01, -3.0D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 79.746488 1 Li s 102 -79.011873 6 Li s - 10 20.807377 1 Li s 98 -20.741805 6 Li s - 15 8.285708 1 Li px 17 8.200496 1 Li pz - 103 8.070387 6 Li px 105 7.929579 6 Li pz - 11 6.121951 1 Li px 13 6.046788 1 Li pz + 14 77.251315 1 Li s 102 -76.499577 6 Li s + 10 19.984331 1 Li s 98 -19.928637 6 Li s + 15 8.103253 1 Li px 17 8.014089 1 Li pz + 103 7.882207 6 Li px 105 7.738968 6 Li pz + 11 5.961517 1 Li px 13 5.881238 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.905640D-02 - MO Center= 3.4D-02, 6.2D-01, 2.1D-02, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 3.063659D-02 + MO Center= 3.3D-02, 5.7D-01, 2.2D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.728526 6 Li s 73 -28.072903 5 Li s - 131 -28.077460 7 Li s 14 27.661959 1 Li s - 69 -6.313584 5 Li s 127 -6.302897 7 Li s - 104 4.400615 6 Li py 16 4.208689 1 Li py - 75 3.841950 5 Li py 133 3.810872 7 Li py + 102 29.431421 6 Li s 73 -28.683770 5 Li s + 131 -28.626118 7 Li s 14 28.098974 1 Li s + 69 -5.651093 5 Li s 127 -5.643042 7 Li s + 104 4.543294 6 Li py 16 4.321590 1 Li py + 75 4.029376 5 Li py 133 3.996819 7 Li py - Vector 46 Occ=0.000000D+00 E= 3.722922D-02 - MO Center= 2.3D-02, 4.9D-01, -9.7D-04, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.843684D-02 + MO Center= 2.6D-02, 4.6D-01, -4.9D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -36.635689 7 Li s 73 36.168787 5 Li s - 69 5.835361 5 Li s 127 -5.860302 7 Li s - 75 -4.760672 5 Li py 133 4.781271 7 Li py - 53 4.533197 4 H s 33 -4.500654 2 H s - 134 4.000885 7 Li pz 74 -3.866197 5 Li px + 131 -36.182914 7 Li s 73 35.655750 5 Li s + 127 -5.383142 7 Li s 69 5.233064 5 Li s + 53 4.979709 4 H s 33 -4.913016 2 H s + 133 4.777512 7 Li py 75 -4.751478 5 Li py + 134 3.981758 7 Li pz 74 -3.868430 5 Li px - Vector 47 Occ=0.000000D+00 E= 3.935336D-02 - MO Center= -1.8D-02, -8.2D-02, 1.4D-02, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 4.055298D-02 + MO Center= -1.9D-02, -4.4D-01, 7.7D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.392540 5 Li s 127 11.344799 7 Li s - 102 -9.044043 6 Li s 14 -8.620963 1 Li s - 73 7.800084 5 Li s 131 7.601781 7 Li s - 98 -5.983223 6 Li s 10 -5.880733 1 Li s - 33 -3.129031 2 H s 71 -3.110357 5 Li py + 69 14.147610 5 Li s 127 14.113552 7 Li s + 102 -11.358151 6 Li s 14 -10.830278 1 Li s + 73 9.846084 5 Li s 131 9.500171 7 Li s + 10 -5.742544 1 Li s 98 -5.720372 6 Li s + 33 -3.960777 2 H s 53 -3.903441 4 H s - Vector 48 Occ=0.000000D+00 E= 4.069494D-02 - MO Center= 2.7D-02, 1.3D+00, 5.5D-02, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 4.227131D-02 + MO Center= 2.3D-02, 1.6D+00, 6.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.477767 7 Li s 69 11.352993 5 Li s - 43 -6.980890 3 H s 150 -6.550171 8 H s - 102 -3.411384 6 Li s 14 -3.138909 1 Li s - 10 -2.600978 1 Li s 130 -2.612780 7 Li pz - 72 2.573224 5 Li pz 128 2.577430 7 Li px + 43 6.462236 3 H s 127 -6.227439 7 Li s + 69 -6.119117 5 Li s 150 6.133139 8 H s + 72 -2.009660 5 Li pz 128 -2.014197 7 Li px + 130 1.986965 7 Li pz 70 1.929864 5 Li px + 73 1.616190 5 Li s 131 1.558870 7 Li s - Vector 49 Occ=0.000000D+00 E= 5.630282D-02 - MO Center= -7.8D-03, 1.5D-01, -1.3D-02, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 5.716404D-02 + MO Center= -6.0D-03, 4.7D-02, -1.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 26.000553 1 Li s 98 -25.930406 6 Li s - 14 -25.028004 1 Li s 102 24.614527 6 Li s - 100 -4.580561 6 Li py 12 4.293173 1 Li py - 11 4.180921 1 Li px 13 4.137837 1 Li pz - 99 4.036782 6 Li px 101 3.970701 6 Li pz + 14 27.627831 1 Li s 102 -27.232562 6 Li s + 10 -25.105220 1 Li s 98 25.107253 6 Li s + 100 4.480883 6 Li py 12 -4.173255 1 Li py + 11 -4.075754 1 Li px 13 -4.022140 1 Li pz + 99 -3.934214 6 Li px 101 -3.860100 6 Li pz - Vector 50 Occ=0.000000D+00 E= 6.389188D-02 - MO Center= -4.7D-01, -3.9D-01, -4.9D-01, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 6.459364D-02 + MO Center= -6.5D-01, -5.7D-01, -1.0D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.759434 7 Li s 73 -4.279344 5 Li s - 17 -3.252196 1 Li pz 13 3.198164 1 Li pz - 11 -3.131849 1 Li px 15 3.136864 1 Li px - 127 -2.778905 7 Li s 69 2.470374 5 Li s - 134 -2.333988 7 Li pz 74 2.288965 5 Li px + 131 -8.159201 7 Li s 73 7.423754 5 Li s + 127 4.967830 7 Li s 69 -4.519371 5 Li s + 11 3.635362 1 Li px 15 -3.448505 1 Li px + 13 -3.235946 1 Li pz 17 3.152595 1 Li pz + 33 2.459705 2 H s 53 -2.398815 4 H s - Vector 51 Occ=0.000000D+00 E= 6.427877D-02 - MO Center= 4.5D-01, -1.1D+00, 4.4D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 6.480595D-02 + MO Center= 8.7D-01, -1.1D+00, 7.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.565904 7 Li s 73 17.242636 5 Li s - 127 9.949623 7 Li s 69 -9.720239 5 Li s - 53 -4.479840 4 H s 33 4.449458 2 H s - 99 3.118994 6 Li px 101 -3.127515 6 Li pz - 105 2.784931 6 Li pz 103 -2.770181 6 Li px + 73 14.276511 5 Li s 131 -14.062807 7 Li s + 69 -8.507178 5 Li s 127 8.435702 7 Li s + 53 -4.298603 4 H s 33 4.228807 2 H s + 101 -3.629385 6 Li pz 99 3.275426 6 Li px + 105 3.247775 6 Li pz 103 -2.916064 6 Li px - Vector 52 Occ=0.000000D+00 E= 6.593325D-02 - MO Center= 1.9D-02, -1.4D+00, 4.3D-02, r^2= 2.4D+01 + Vector 52 Occ=0.000000D+00 E= 6.482998D-02 + MO Center= -2.6D-01, -1.1D+00, 2.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.096671 6 Li s 14 -12.492255 1 Li s - 98 -12.530568 6 Li s 150 -7.966881 8 H s - 10 6.842385 1 Li s 43 5.424720 3 H s - 73 -5.301957 5 Li s 131 -5.203086 7 Li s - 69 3.306476 5 Li s 127 3.257069 7 Li s + 102 12.140694 6 Li s 14 -9.619690 1 Li s + 98 -9.387452 6 Li s 10 8.336520 1 Li s + 150 -7.697234 8 H s 43 7.204435 3 H s + 99 2.362501 6 Li px 103 -2.315821 6 Li px + 13 2.163952 1 Li pz 17 -2.025814 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.656537D-02 - MO Center= -3.6D-02, -4.9D-01, -5.1D-02, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 6.770923D-02 + MO Center= -3.0D-03, -3.0D-01, -1.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.748966 1 Li s 73 -30.104898 5 Li s - 131 -29.933343 7 Li s 102 26.719229 6 Li s - 69 21.183222 5 Li s 127 21.160350 7 Li s - 10 -19.302598 1 Li s 98 -16.219409 6 Li s - 43 -9.464665 3 H s 150 -6.637737 8 H s + 14 29.726870 1 Li s 73 -28.873595 5 Li s + 131 -28.890981 7 Li s 102 28.368760 6 Li s + 69 21.934300 5 Li s 127 21.973499 7 Li s + 10 -17.917046 1 Li s 98 -17.325493 6 Li s + 43 -9.190585 3 H s 150 -8.036694 8 H s - Vector 54 Occ=0.000000D+00 E= 7.306223D-02 - MO Center= -3.7D-02, 2.9D-01, -2.2D-02, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 7.350271D-02 + MO Center= -3.3D-02, 1.8D-02, -2.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -39.347790 6 Li s 14 38.801411 1 Li s - 43 7.779918 3 H s 150 -7.585117 8 H s - 98 7.219356 6 Li s 10 -6.617798 1 Li s - 15 5.614100 1 Li px 103 5.580488 6 Li px - 17 5.504426 1 Li pz 105 5.524027 6 Li pz + 102 -39.613973 6 Li s 14 39.387435 1 Li s + 98 7.353220 6 Li s 10 -7.034220 1 Li s + 43 5.987401 3 H s 150 -5.871143 8 H s + 15 5.822231 1 Li px 103 5.781168 6 Li px + 17 5.714423 1 Li pz 105 5.733404 6 Li pz - Vector 55 Occ=0.000000D+00 E= 7.595268D-02 - MO Center= -1.7D-02, -8.4D-01, -9.1D-03, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 7.799660D-02 + MO Center= -2.1D-02, -7.0D-01, -6.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.412993 2 H s 53 9.359338 4 H s - 98 -3.227281 6 Li s 43 -2.917440 3 H s - 10 -2.776621 1 Li s 67 2.168442 5 Li py - 125 2.161508 7 Li py 150 -1.902127 8 H s - 14 -1.734795 1 Li s 102 1.573820 6 Li s + 33 9.187584 2 H s 53 9.111573 4 H s + 98 -4.099112 6 Li s 10 -3.882993 1 Li s + 43 -3.386771 3 H s 150 -2.732267 8 H s + 67 2.249953 5 Li py 125 2.230325 7 Li py + 14 -1.474759 1 Li s 99 1.327172 6 Li px - Vector 56 Occ=0.000000D+00 E= 8.126369D-02 - MO Center= -8.2D-03, -7.4D-01, -1.7D-02, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 8.136170D-02 + MO Center= -3.8D-03, -7.6D-01, -2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.541300 5 Li s 131 -14.490315 7 Li s - 134 2.704733 7 Li pz 76 2.689820 5 Li pz - 74 -2.660378 5 Li px 127 -2.656318 7 Li s - 132 -2.635174 7 Li px 69 2.474104 5 Li s - 129 1.997712 7 Li py 71 -1.977305 5 Li py + 73 16.175460 5 Li s 131 -16.161059 7 Li s + 134 2.907604 7 Li pz 76 2.877312 5 Li pz + 74 -2.853274 5 Li px 132 -2.819033 7 Li px + 97 -1.839681 6 Li pz 9 -1.829980 1 Li pz + 95 1.809540 6 Li px 7 1.795384 1 Li px - Vector 57 Occ=0.000000D+00 E= 8.411988D-02 - MO Center= 8.3D-03, 8.2D-01, 9.9D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.597259D-02 + MO Center= 9.4D-03, 9.4D-01, 1.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.814782 7 Li s 73 19.692495 5 Li s - 127 7.717052 7 Li s 69 -7.662544 5 Li s - 53 5.867003 4 H s 33 -5.827377 2 H s - 75 -2.852447 5 Li py 133 2.842262 7 Li py - 71 2.786103 5 Li py 129 -2.773929 7 Li py + 131 -17.450415 7 Li s 73 17.316537 5 Li s + 127 8.246296 7 Li s 69 -8.101461 5 Li s + 53 5.778274 4 H s 33 -5.716879 2 H s + 71 2.946401 5 Li py 129 -2.946185 7 Li py + 75 -2.674879 5 Li py 133 2.670910 7 Li py - Vector 58 Occ=0.000000D+00 E= 1.061581D-01 - MO Center= 4.9D-03, -4.7D-01, 1.6D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.076841D-01 + MO Center= 8.3D-04, -6.4D-01, -3.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.847959 6 Li s 69 -10.483259 5 Li s - 127 -10.516267 7 Li s 73 -9.934002 5 Li s - 131 -9.974911 7 Li s 14 9.821830 1 Li s - 33 7.052829 2 H s 53 7.052508 4 H s - 43 6.106042 3 H s 150 5.942191 8 H s + 102 10.336387 6 Li s 73 -9.401394 5 Li s + 131 -9.425714 7 Li s 14 9.190707 1 Li s + 69 -8.715803 5 Li s 127 -8.729949 7 Li s + 33 7.464717 2 H s 53 7.469267 4 H s + 43 5.604154 3 H s 150 5.513234 8 H s - Vector 59 Occ=0.000000D+00 E= 1.167420D-01 - MO Center= -1.7D-03, -2.3D-01, -1.7D-03, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.171497D-01 + MO Center= -4.2D-04, -2.5D-01, -4.1D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 58.787454 1 Li s 102 -58.956385 6 Li s - 10 14.268829 1 Li s 98 -14.305036 6 Li s - 15 6.332993 1 Li px 17 6.266678 1 Li pz - 103 6.197515 6 Li px 105 6.088097 6 Li pz - 6 -4.858646 1 Li s 94 4.826806 6 Li s + 14 56.399252 1 Li s 102 -56.548973 6 Li s + 10 13.747638 1 Li s 98 -13.798106 6 Li s + 15 6.125992 1 Li px 17 6.061628 1 Li pz + 103 5.987278 6 Li px 105 5.881875 6 Li pz + 6 -4.667472 1 Li s 104 -4.672218 6 Li py - Vector 60 Occ=0.000000D+00 E= 1.341606D-01 - MO Center= 7.3D-04, 4.2D-01, 7.6D-03, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.362624D-01 + MO Center= 1.1D-03, 4.4D-01, 8.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.424743 7 Li s 102 5.396258 6 Li s - 73 -5.310557 5 Li s 14 5.186731 1 Li s - 123 4.826454 7 Li s 65 4.792349 5 Li s - 126 -3.546244 7 Li pz 66 -3.464312 5 Li px - 68 3.468134 5 Li pz 124 3.439377 7 Li px + 131 -5.073647 7 Li s 102 4.989876 6 Li s + 73 -4.956872 5 Li s 14 4.856847 1 Li s + 123 4.787195 7 Li s 65 4.750983 5 Li s + 126 -3.579312 7 Li pz 66 -3.495222 5 Li px + 68 3.498975 5 Li pz 124 3.470811 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.708698D-01 - MO Center= -7.9D-03, -7.1D-01, -1.0D-02, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.740220D-01 + MO Center= -9.6D-03, -7.1D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.152642 5 Li s 127 10.190875 7 Li s - 102 -9.599144 6 Li s 131 8.857234 7 Li s - 14 -8.807937 1 Li s 73 8.802296 5 Li s - 98 -7.566441 6 Li s 10 -7.314134 1 Li s - 43 -3.544814 3 H s 100 -3.472437 6 Li py + 69 -10.019855 5 Li s 102 10.058930 6 Li s + 127 -10.054906 7 Li s 14 9.397390 1 Li s + 131 -9.368660 7 Li s 73 -9.313697 5 Li s + 98 6.683743 6 Li s 10 6.506556 1 Li s + 43 3.722630 3 H s 150 3.429326 8 H s - Vector 62 Occ=0.000000D+00 E= 1.786943D-01 - MO Center= 1.1D-02, 5.9D-01, 7.4D-03, r^2= 9.9D+00 + Vector 62 Occ=0.000000D+00 E= 1.801612D-01 + MO Center= 1.2D-02, 5.9D-01, 7.7D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.808315 5 Li dxy 145 -0.797518 7 Li dyz - 142 -0.768859 7 Li dxy 87 0.752546 5 Li dyz - 88 0.539949 5 Li dzz 141 -0.535578 7 Li dxx - 83 -0.503995 5 Li dxx 146 0.500154 7 Li dzz - 9 0.281233 1 Li pz 97 -0.279715 6 Li pz + 84 0.815676 5 Li dxy 145 -0.803307 7 Li dyz + 142 -0.775715 7 Li dxy 87 0.758981 5 Li dyz + 88 0.529152 5 Li dzz 141 -0.524542 7 Li dxx + 83 -0.492227 5 Li dxx 146 0.488754 7 Li dzz + 9 0.283264 1 Li pz 97 -0.281949 6 Li pz - Vector 63 Occ=0.000000D+00 E= 2.005533D-01 - MO Center= -5.0D-03, -3.3D-01, -9.0D-03, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 2.015652D-01 + MO Center= -7.4D-03, -3.1D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.899730 6 Li pz 7 0.883795 1 Li px - 9 -0.829261 1 Li pz 95 -0.826200 6 Li px - 28 0.600961 1 Li dyz 25 -0.585184 1 Li dxy - 116 -0.564062 6 Li dyz 113 0.558408 6 Li dxy - 87 -0.519476 5 Li dyz 142 0.509247 7 Li dxy + 97 0.854213 6 Li pz 7 0.832974 1 Li px + 95 -0.784914 6 Li px 9 -0.774613 1 Li pz + 28 0.600071 1 Li dyz 25 -0.583927 1 Li dxy + 116 -0.564021 6 Li dyz 113 0.556657 6 Li dxy + 87 -0.488015 5 Li dyz 13 0.482433 1 Li pz - Vector 64 Occ=0.000000D+00 E= 2.020126D-01 - MO Center= 9.2D-03, 3.7D-01, 1.3D-03, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 2.039758D-01 + MO Center= 1.6D-02, 3.3D-01, -2.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.213608 5 Li s 131 -5.215007 7 Li s - 53 3.805258 4 H s 33 -3.777657 2 H s - 52 1.821742 4 H s 32 -1.802381 2 H s - 65 -1.290753 5 Li s 123 1.269964 7 Li s - 67 1.250032 5 Li py 125 -1.233406 7 Li py + 73 5.303174 5 Li s 131 -5.293652 7 Li s + 53 3.964335 4 H s 33 -3.893085 2 H s + 14 -3.070498 1 Li s 102 3.065423 6 Li s + 52 1.779571 4 H s 32 -1.699804 2 H s + 65 -1.310770 5 Li s 123 1.269883 7 Li s - Vector 65 Occ=0.000000D+00 E= 2.032219D-01 - MO Center= -4.1D-02, -5.7D-01, -3.3D-02, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.045936D-01 + MO Center= -3.6D-02, -5.5D-01, -2.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.959931 6 Li s 14 11.897561 1 Li s - 42 3.169264 3 H s 149 -3.140530 8 H s - 94 2.603782 6 Li s 43 2.573586 3 H s - 150 -2.530762 8 H s 6 -2.501865 1 Li s - 98 2.342613 6 Li s 95 -2.054956 6 Li px + 14 10.666067 1 Li s 102 -10.656002 6 Li s + 42 2.818677 3 H s 149 -2.824508 8 H s + 43 2.515103 3 H s 150 -2.436664 8 H s + 98 2.294423 6 Li s 94 2.225131 6 Li s + 6 -2.142380 1 Li s 95 -1.949689 6 Li px - Vector 66 Occ=0.000000D+00 E= 2.326471D-01 - MO Center= 3.9D-02, 2.5D-01, 2.0D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 2.345469D-01 + MO Center= 1.2D-01, -3.1D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.180063 5 Li s 102 8.080519 6 Li s - 131 -7.875956 7 Li s 14 7.628818 1 Li s - 65 4.990402 5 Li s 123 4.925830 7 Li s - 67 -3.707879 5 Li py 52 -3.672784 4 H s - 125 -3.613916 7 Li py 32 -3.577826 2 H s + 73 11.182327 5 Li s 131 -5.851209 7 Li s + 53 5.002647 4 H s 33 -4.653207 2 H s + 65 -3.506300 5 Li s 52 3.007009 4 H s + 14 -2.696412 1 Li s 69 -2.675291 5 Li s + 67 2.615365 5 Li py 102 -2.539288 6 Li s - Vector 67 Occ=0.000000D+00 E= 2.345064D-01 - MO Center= -1.7D-02, -2.8D-01, 3.4D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.347294D-01 + MO Center= -1.2D-01, 3.2D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.436113 7 Li s 73 7.924114 5 Li s - 33 -4.411738 2 H s 53 4.352660 4 H s - 32 -2.415226 2 H s 52 2.293772 4 H s - 123 2.095486 7 Li s 125 -1.842889 7 Li py - 65 -1.804961 5 Li s 67 1.670296 5 Li py + 131 13.173605 7 Li s 14 -10.866582 1 Li s + 102 -10.716446 6 Li s 73 8.795368 5 Li s + 123 -6.657076 7 Li s 127 -5.729135 7 Li s + 65 -5.611972 5 Li s 69 -5.008335 5 Li s + 43 4.426321 3 H s 150 4.174032 8 H s - Vector 68 Occ=0.000000D+00 E= 2.388106D-01 - MO Center= -1.6D-02, -3.5D-01, -7.4D-03, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.430561D-01 + MO Center= -4.8D-03, -4.3D-01, -3.7D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.260814 1 Li s 131 -10.447886 7 Li s - 73 -10.311623 5 Li s 69 9.739706 5 Li s - 127 9.719559 7 Li s 102 9.373659 6 Li s - 98 -8.370640 6 Li s 10 -8.303594 1 Li s - 43 -5.444288 3 H s 32 4.991843 2 H s + 14 -7.987137 1 Li s 98 7.910252 6 Li s + 10 7.827537 1 Li s 69 -7.500516 5 Li s + 127 -7.461582 7 Li s 131 7.187235 7 Li s + 73 7.040619 5 Li s 32 -6.361231 2 H s + 102 -6.366592 6 Li s 52 -6.315321 4 H s - Vector 69 Occ=0.000000D+00 E= 2.540422D-01 - MO Center= -2.1D-03, -9.7D-01, -6.8D-03, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.545837D-01 + MO Center= -2.6D-03, -9.8D-01, -7.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -39.894214 6 Li s 14 39.588869 1 Li s - 94 9.991526 6 Li s 6 -9.856505 1 Li s - 7 -6.612685 1 Li px 95 -6.630981 6 Li px - 9 -6.524509 1 Li pz 97 -6.504671 6 Li pz - 15 4.162721 1 Li px 17 4.111937 1 Li pz + 102 -39.366886 6 Li s 14 39.073410 1 Li s + 94 9.754312 6 Li s 6 -9.627732 1 Li s + 7 -6.602453 1 Li px 95 -6.615816 6 Li px + 9 -6.511515 1 Li pz 97 -6.484195 6 Li pz + 15 4.146377 1 Li px 17 4.094728 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.589819D-01 - MO Center= 1.8D-02, 7.5D-01, 5.8D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.636142D-01 + MO Center= 1.6D-02, 7.7D-01, 5.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.330822 5 Li s 131 -13.328292 7 Li s - 127 -5.228005 7 Li s 69 5.198450 5 Li s - 72 2.111392 5 Li pz 130 2.113683 7 Li pz - 70 -2.071157 5 Li px 128 -2.080311 7 Li px - 33 -1.812800 2 H s 53 1.765258 4 H s + 73 12.831925 5 Li s 131 -12.854201 7 Li s + 69 4.980468 5 Li s 127 -4.892993 7 Li s + 72 2.051314 5 Li pz 130 2.033709 7 Li pz + 70 -2.007960 5 Li px 128 -2.003025 7 Li px + 33 -1.887687 2 H s 53 1.786674 4 H s - Vector 71 Occ=0.000000D+00 E= 2.653407D-01 - MO Center= -5.9D-03, -5.7D-02, -1.8D-03, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.663144D-01 + MO Center= -2.9D-03, -8.4D-02, -1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.036442 5 Li s 127 10.084129 7 Li s - 10 -4.489394 1 Li s 98 -4.302172 6 Li s - 43 -4.120573 3 H s 150 -3.779282 8 H s - 33 -3.570830 2 H s 53 -3.583483 4 H s - 65 2.802618 5 Li s 123 2.804685 7 Li s + 127 10.552931 7 Li s 69 10.455024 5 Li s + 10 -4.995955 1 Li s 98 -4.856693 6 Li s + 43 -4.461264 3 H s 150 -4.132019 8 H s + 53 -3.247040 4 H s 33 -3.212786 2 H s + 65 2.776729 5 Li s 123 2.767893 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.703500D-01 - MO Center= 3.2D-04, -4.7D-01, -3.3D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.716390D-01 + MO Center= 9.3D-04, -5.1D-01, -2.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.131432 1 Li dxx 29 -1.123585 1 Li dzz - 112 1.124326 6 Li dxx 117 -1.118576 6 Li dzz - 9 -0.589807 1 Li pz 7 0.567900 1 Li px - 130 0.558817 7 Li pz 70 -0.523252 5 Li px - 95 -0.510068 6 Li px 97 0.510657 6 Li pz + 24 1.122874 1 Li dxx 29 -1.114130 1 Li dzz + 112 1.115090 6 Li dxx 117 -1.108770 6 Li dzz + 9 -0.555143 1 Li pz 130 0.550432 7 Li pz + 7 0.532997 1 Li px 70 -0.506122 5 Li px + 95 -0.473233 6 Li px 97 0.474558 6 Li pz - Vector 73 Occ=0.000000D+00 E= 2.929741D-01 - MO Center= -4.7D-03, 2.5D-01, 1.2D-02, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.961405D-01 + MO Center= -1.0D-01, 1.9D-01, -7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.471325 7 Li s 73 15.206740 5 Li s - 125 -4.221554 7 Li py 123 4.177244 7 Li s - 67 4.150726 5 Li py 65 -4.067693 5 Li s - 126 -3.594100 7 Li pz 97 -3.486669 6 Li pz - 9 -3.467871 1 Li pz 66 3.460323 5 Li px + 14 9.325441 1 Li s 131 -5.547243 7 Li s + 73 -5.144387 5 Li s 123 4.119645 7 Li s + 65 3.994033 5 Li s 6 -3.566894 1 Li s + 8 -3.418833 1 Li py 126 -3.208784 7 Li pz + 66 -3.054565 5 Li px 96 -2.996666 6 Li py - Vector 74 Occ=0.000000D+00 E= 2.938135D-01 - MO Center= -3.2D-02, 2.2D-01, -5.0D-02, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.980439D-01 + MO Center= 1.1D-01, 1.0D-01, 7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.111994 1 Li s 73 -5.598894 5 Li s - 131 -5.079538 7 Li s 65 4.044625 5 Li s - 123 3.924768 7 Li s 8 -3.334088 1 Li py - 102 3.294756 6 Li s 96 -3.186354 6 Li py - 6 -3.068985 1 Li s 66 -2.919634 5 Li px + 102 19.621251 6 Li s 14 -17.086437 1 Li s + 94 -5.069335 6 Li s 98 -4.917700 6 Li s + 10 4.126839 1 Li s 43 4.047092 3 H s + 97 3.935161 6 Li pz 6 3.820089 1 Li s + 150 -3.630033 8 H s 9 3.326510 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.981988D-01 - MO Center= 4.3D-02, 4.9D-02, 4.4D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.983342D-01 + MO Center= 8.5D-04, 2.1D-01, 7.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.978798 6 Li s 14 18.688248 1 Li s - 98 5.505659 6 Li s 10 -5.222984 1 Li s - 94 5.002286 6 Li s 6 -4.390187 1 Li s - 43 -4.000923 3 H s 150 3.737856 8 H s - 95 -3.547616 6 Li px 97 -3.452261 6 Li pz + 131 -14.734460 7 Li s 73 14.486394 5 Li s + 125 -3.925122 7 Li py 67 3.867276 5 Li py + 95 3.786591 6 Li px 123 3.799311 7 Li s + 65 -3.726366 5 Li s 7 3.691674 1 Li px + 66 3.514562 5 Li px 124 3.460953 7 Li px - Vector 76 Occ=0.000000D+00 E= 3.139593D-01 - MO Center= -1.7D-02, 4.4D-02, -1.4D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.159141D-01 + MO Center= -1.7D-02, -1.5D-02, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.552915 6 Li s 10 10.144558 1 Li s - 149 4.839903 8 H s 102 4.715674 6 Li s - 14 -4.229708 1 Li s 42 -4.136553 3 H s - 11 2.112847 1 Li px 13 2.086138 1 Li pz - 99 2.066714 6 Li px 101 2.030472 6 Li pz + 98 -10.403705 6 Li s 10 10.151314 1 Li s + 102 5.406252 6 Li s 14 -5.000017 1 Li s + 149 4.476669 8 H s 42 -3.899109 3 H s + 11 2.083771 1 Li px 13 2.057509 1 Li pz + 99 2.033285 6 Li px 101 1.998600 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.237141D-01 - MO Center= 3.8D-02, 9.5D-01, 3.9D-02, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.274235D-01 + MO Center= 3.6D-02, 8.8D-01, 3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.629572 7 Li s 69 7.549907 5 Li s - 43 -6.500175 3 H s 150 -6.385867 8 H s - 10 -4.840505 1 Li s 14 4.347660 1 Li s - 73 -3.926849 5 Li s 131 -3.943372 7 Li s - 102 3.585228 6 Li s 98 -2.693816 6 Li s + 127 7.620359 7 Li s 69 7.529890 5 Li s + 43 -6.628215 3 H s 150 -6.489376 8 H s + 14 5.021467 1 Li s 131 -4.682391 7 Li s + 73 -4.636890 5 Li s 10 -4.576920 1 Li s + 102 4.373163 6 Li s 98 -2.950285 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.445217D-01 - MO Center= -2.3D-01, -1.6D-01, -1.1D-01, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.448263D-01 + MO Center= -1.6D-02, 7.9D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 3.086999 1 Li px 9 -3.003840 1 Li pz - 97 2.711575 6 Li pz 95 -2.555470 6 Li px - 126 -2.253957 7 Li pz 124 -2.100294 7 Li px - 66 1.949671 5 Li px 68 1.835387 5 Li pz - 11 -1.824393 1 Li px 13 1.757006 1 Li pz + 32 6.723548 2 H s 52 -6.705342 4 H s + 73 -3.886280 5 Li s 131 3.783888 7 Li s + 67 -3.643649 5 Li py 125 3.605745 7 Li py + 123 -3.058726 7 Li s 65 3.034934 5 Li s + 69 1.432920 5 Li s 127 -1.412557 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.455824D-01 - MO Center= 1.7D-01, 7.7D-01, 1.6D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.499940D-01 + MO Center= -4.8D-02, -2.1D-01, 7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.172410 2 H s 52 -6.152488 4 H s - 67 -3.390458 5 Li py 125 3.325281 7 Li py - 123 -2.615994 7 Li s 65 2.575012 5 Li s - 73 -2.302511 5 Li s 131 2.138443 7 Li s - 97 -1.554626 6 Li pz 95 1.493759 6 Li px + 97 2.771534 6 Li pz 7 2.748966 1 Li px + 95 -2.619140 6 Li px 9 -2.593245 1 Li pz + 126 -2.145788 7 Li pz 124 -2.051121 7 Li px + 68 1.847400 5 Li pz 101 -1.747246 6 Li pz + 11 -1.736951 1 Li px 66 1.713949 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.475326D-01 - MO Center= 7.2D-02, -2.4D-01, -4.8D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.529219D-01 + MO Center= 9.5D-02, -2.4D-01, -3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.370966 6 Li s 14 14.410917 1 Li s - 96 4.264003 6 Li py 8 -4.173692 1 Li py - 103 2.588521 6 Li px 66 -2.537094 5 Li px - 12 2.444502 1 Li py 100 -2.445451 6 Li py - 17 2.428413 1 Li pz 105 2.383600 6 Li pz + 102 14.365036 6 Li s 14 -11.966273 1 Li s + 96 -4.206200 6 Li py 8 3.865240 1 Li py + 43 2.634194 3 H s 66 2.615325 5 Li px + 103 -2.456856 6 Li px 100 2.395236 6 Li py + 126 2.336267 7 Li pz 12 -2.298948 1 Li py - Vector 81 Occ=0.000000D+00 E= 3.520812D-01 - MO Center= -2.9D-02, 3.5D-01, 9.5D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.541865D-01 + MO Center= -5.2D-02, 2.8D-01, -5.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.369494 1 Li s 73 -8.358353 5 Li s - 131 -8.202733 7 Li s 102 7.956687 6 Li s - 42 5.259229 3 H s 149 5.047073 8 H s - 127 -4.790866 7 Li s 69 -4.689105 5 Li s - 43 4.608040 3 H s 150 4.198173 8 H s + 14 10.565983 1 Li s 73 -8.524457 5 Li s + 131 -8.345542 7 Li s 102 7.087479 6 Li s + 42 5.287400 3 H s 149 5.148540 8 H s + 127 -4.769828 7 Li s 69 -4.650576 5 Li s + 43 4.609457 3 H s 150 4.628968 8 H s - Vector 82 Occ=0.000000D+00 E= 3.690745D-01 - MO Center= 9.8D-03, -4.0D-01, -1.8D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.706692D-01 + MO Center= 1.2D-02, -3.8D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.412594 7 Li s 73 8.320547 5 Li s - 69 -4.931562 5 Li s 127 4.878529 7 Li s - 65 -3.094992 5 Li s 123 3.067821 7 Li s - 32 -1.903993 2 H s 52 1.910168 4 H s - 126 -1.800354 7 Li pz 66 1.784246 5 Li px + 131 -8.012369 7 Li s 73 7.882905 5 Li s + 69 -4.788356 5 Li s 127 4.737112 7 Li s + 65 -2.944731 5 Li s 123 2.909620 7 Li s + 126 -1.803366 7 Li pz 66 1.787884 5 Li px + 68 -1.789790 5 Li pz 124 1.708356 7 Li px - Vector 83 Occ=0.000000D+00 E= 3.877819D-01 - MO Center= -5.0D-03, -2.2D-01, -1.0D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.913093D-01 + MO Center= -1.5D-03, -1.6D-01, -8.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.481107 1 Li s 102 7.981578 6 Li s - 73 -7.912667 5 Li s 131 -7.833334 7 Li s - 98 -5.041398 6 Li s 10 -4.094006 1 Li s - 69 3.180461 5 Li s 127 3.164763 7 Li s - 94 -3.015484 6 Li s 6 -2.875193 1 Li s + 102 6.190630 6 Li s 14 6.154529 1 Li s + 73 -5.888554 5 Li s 131 -5.778822 7 Li s + 98 -4.213439 6 Li s 69 3.683486 5 Li s + 127 3.649854 7 Li s 10 -3.569153 1 Li s + 94 -2.851910 6 Li s 6 -2.736505 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.962112D-01 - MO Center= -1.7D-02, -7.3D-01, -1.8D-03, r^2= 9.9D+00 + Vector 84 Occ=0.000000D+00 E= 3.992461D-01 + MO Center= 4.0D-02, -2.0D-01, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.898542 1 Li s 33 4.839815 2 H s - 53 4.779808 4 H s 73 -3.130234 5 Li s - 131 -3.027113 7 Li s 32 -2.767365 2 H s - 52 -2.492601 4 H s 98 -2.195085 6 Li s - 42 2.049207 3 H s 149 1.842296 8 H s + 14 14.561958 1 Li s 102 -12.638150 6 Li s + 98 -9.325836 6 Li s 10 8.378452 1 Li s + 43 2.408517 3 H s 150 -2.350693 8 H s + 99 2.300996 6 Li px 101 2.229829 6 Li pz + 96 -2.140405 6 Li py 11 1.913833 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.996156D-01 - MO Center= -8.5D-03, -3.1D-01, -2.0D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.007738D-01 + MO Center= -6.8D-02, -7.9D-01, -4.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.973248 6 Li s 14 13.073769 1 Li s - 10 9.872734 1 Li s 98 -9.585773 6 Li s - 11 2.403070 1 Li px 13 2.361566 1 Li pz - 8 2.349792 1 Li py 99 2.225295 6 Li px - 101 2.175938 6 Li pz 150 -2.067090 8 H s + 102 7.020203 6 Li s 33 4.543465 2 H s + 53 4.439378 4 H s 73 -4.309459 5 Li s + 131 -4.131558 7 Li s 10 -3.701902 1 Li s + 32 -3.480404 2 H s 52 -3.108128 4 H s + 42 2.242940 3 H s 14 1.457472 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.030993D-01 - MO Center= 1.2D-02, 4.1D-02, -1.3D-02, r^2= 9.4D+00 + Vector 86 Occ=0.000000D+00 E= 4.041187D-01 + MO Center= 3.1D-02, 7.4D-02, -1.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.590973 5 Li px 68 1.559708 5 Li pz - 124 -1.537252 7 Li px 126 -1.527295 7 Li pz - 28 -1.137117 1 Li dyz 142 1.129739 7 Li dxy - 87 -1.115344 5 Li dyz 113 -1.110247 6 Li dxy - 25 1.087494 1 Li dxy 116 1.090307 6 Li dyz + 66 1.651791 5 Li px 68 1.634756 5 Li pz + 124 -1.586414 7 Li px 126 -1.558168 7 Li pz + 28 -1.206291 1 Li dyz 25 1.185029 1 Li dxy + 142 1.166399 7 Li dxy 113 -1.158026 6 Li dxy + 84 -1.146705 5 Li dxy 116 1.147129 6 Li dyz - Vector 87 Occ=0.000000D+00 E= 4.058916D-01 - MO Center= 1.3D-03, -3.4D-01, -2.0D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.073217D-01 + MO Center= -3.0D-03, -2.3D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.501434 4 H s 32 7.396837 2 H s - 131 -6.441357 7 Li s 73 6.253757 5 Li s - 53 2.613693 4 H s 33 -2.449659 2 H s - 9 -2.409638 1 Li pz 69 -2.387913 5 Li s - 97 -2.397955 6 Li pz 7 2.360198 1 Li px + 52 -6.659540 4 H s 32 6.452513 2 H s + 131 -5.699243 7 Li s 73 5.395266 5 Li s + 53 2.833302 4 H s 33 -2.588735 2 H s + 97 -2.405808 6 Li pz 9 -2.354931 1 Li pz + 7 2.309878 1 Li px 95 2.277807 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.128985D-01 - MO Center= 1.7D-02, 4.3D-01, 5.5D-02, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 4.118084D-01 + MO Center= 9.6D-04, 5.5D-01, 5.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -6.938697 8 H s 42 6.749954 3 H s - 10 4.103945 1 Li s 98 -3.268952 6 Li s - 150 2.295627 8 H s 66 1.964035 5 Li px - 126 1.973737 7 Li pz 124 1.908125 7 Li px - 68 1.834397 5 Li pz 43 -1.773811 3 H s + 149 -7.054058 8 H s 42 6.882893 3 H s + 10 4.935068 1 Li s 98 -4.225680 6 Li s + 150 2.347964 8 H s 126 2.008707 7 Li pz + 66 1.979906 5 Li px 43 -1.940286 3 H s + 124 1.927476 7 Li px 68 1.834128 5 Li pz - Vector 89 Occ=0.000000D+00 E= 4.260533D-01 - MO Center= -2.0D-02, 3.3D-01, -2.8D-02, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.299067D-01 + MO Center= -1.3D-02, 4.1D-01, -1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.785868 7 Li s 69 9.729122 5 Li s - 10 -6.199194 1 Li s 98 -6.062179 6 Li s - 43 -4.701973 3 H s 150 -4.441331 8 H s - 14 3.033216 1 Li s 131 -2.926476 7 Li s - 73 -2.842803 5 Li s 102 2.453757 6 Li s + 127 9.225821 7 Li s 69 9.158145 5 Li s + 10 -5.769410 1 Li s 98 -5.530479 6 Li s + 43 -4.538273 3 H s 150 -4.410314 8 H s + 14 2.941074 1 Li s 131 -2.868338 7 Li s + 73 -2.791314 5 Li s 102 2.441413 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.295173D-01 - MO Center= -1.6D-02, -9.0D-02, 3.3D-04, r^2= 8.7D+00 + Vector 90 Occ=0.000000D+00 E= 4.390958D-01 + MO Center= -1.3D-02, -2.2D-01, -6.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.696046 2 H s 52 -4.710017 4 H s - 33 2.996113 2 H s 53 -2.978047 4 H s - 67 -2.665436 5 Li py 125 2.678663 7 Li py - 73 -2.373385 5 Li s 131 2.271065 7 Li s - 144 -2.111515 7 Li dyy 86 2.077518 5 Li dyy + 52 -6.257513 4 H s 32 6.203900 2 H s + 33 3.016839 2 H s 53 -2.981178 4 H s + 73 -2.940656 5 Li s 131 2.844516 7 Li s + 67 -2.658812 5 Li py 125 2.653467 7 Li py + 144 -2.100546 7 Li dyy 86 2.082189 5 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.465700D-01 - MO Center= -4.3D-02, -4.8D-01, -3.9D-02, r^2= 9.2D+00 + Vector 91 Occ=0.000000D+00 E= 4.434164D-01 + MO Center= 1.3D-03, 1.8D-01, -9.0D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.875817 1 Li s 73 -4.343021 5 Li s - 131 -4.327710 7 Li s 102 4.041162 6 Li s - 33 3.880158 2 H s 53 3.869409 4 H s - 69 -3.214788 5 Li s 127 -3.219211 7 Li s - 43 2.826170 3 H s 32 -2.742583 2 H s + 43 5.079589 3 H s 14 4.701848 1 Li s + 150 -4.596186 8 H s 102 -4.476968 6 Li s + 98 4.212395 6 Li s 10 -3.739249 1 Li s + 42 -2.944883 3 H s 149 2.929008 8 H s + 27 1.467717 1 Li dyy 115 -1.400585 6 Li dyy - Vector 92 Occ=0.000000D+00 E= 4.493362D-01 - MO Center= 4.9D-02, 3.8D-01, 3.5D-02, r^2= 8.9D+00 + Vector 92 Occ=0.000000D+00 E= 4.508207D-01 + MO Center= 1.8D-03, -4.6D-01, 4.6D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -5.511202 8 H s 43 5.247951 3 H s - 98 4.482557 6 Li s 102 -4.159433 6 Li s - 42 -3.960040 3 H s 10 -3.793478 1 Li s - 149 3.258493 8 H s 14 2.967666 1 Li s - 96 -1.659527 6 Li py 115 -1.575511 6 Li dyy + 102 4.526914 6 Li s 73 -4.231726 5 Li s + 131 -4.201463 7 Li s 14 4.168771 1 Li s + 33 4.139615 2 H s 53 4.123091 4 H s + 32 -3.415416 2 H s 52 -3.388476 4 H s + 69 -3.222991 5 Li s 127 -3.236081 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.608562D-01 - MO Center= -5.9D-02, -4.8D-01, -4.0D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.576678D-01 + MO Center= -4.6D-02, -4.8D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.988361 1 Li pz 7 3.913327 1 Li px - 97 3.805168 6 Li pz 95 -3.752065 6 Li px - 28 -2.431102 1 Li dyz 116 2.407407 6 Li dyz - 25 2.391814 1 Li dxy 113 -2.374203 6 Li dxy - 66 1.981421 5 Li px 126 -1.961886 7 Li pz + 9 -3.824085 1 Li pz 7 3.762581 1 Li px + 97 3.713310 6 Li pz 95 -3.663361 6 Li px + 28 -2.355597 1 Li dyz 116 2.366365 6 Li dyz + 25 2.328594 1 Li dxy 113 -2.338690 6 Li dxy + 66 1.911249 5 Li px 124 -1.887044 7 Li px - Vector 94 Occ=0.000000D+00 E= 4.719319D-01 - MO Center= 3.5D-02, -3.5D-01, 3.0D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.689099D-01 + MO Center= 2.8D-02, -2.8D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.455555 5 Li s 131 -4.472274 7 Li s - 69 -3.183743 5 Li s 127 3.149747 7 Li s - 67 -2.963537 5 Li py 125 2.936085 7 Li py - 97 2.634090 6 Li pz 95 -2.590107 6 Li px - 9 2.286780 1 Li pz 7 -2.256987 1 Li px + 131 -4.965700 7 Li s 73 4.934196 5 Li s + 69 -3.357137 5 Li s 127 3.307669 7 Li s + 67 -3.179978 5 Li py 125 3.148954 7 Li py + 97 2.222510 6 Li pz 95 -2.190711 6 Li px + 116 2.121771 6 Li dyz 113 -2.063980 6 Li dxy - Vector 95 Occ=0.000000D+00 E= 4.856541D-01 - MO Center= -6.8D-03, 2.3D-02, -1.7D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.917128D-01 + MO Center= -6.5D-02, 6.4D-02, -5.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.069006 3 H s 149 5.863322 8 H s - 32 3.950199 2 H s 52 3.929040 4 H s - 33 -3.035868 2 H s 53 -3.026650 4 H s - 68 -2.491798 5 Li pz 124 -2.452313 7 Li px - 126 2.341390 7 Li pz 66 2.290617 5 Li px + 149 6.433955 8 H s 42 5.738703 3 H s + 32 3.526010 2 H s 52 3.498534 4 H s + 102 -2.927359 6 Li s 33 -2.696846 2 H s + 53 -2.686440 4 H s 68 -2.683651 5 Li pz + 124 -2.652401 7 Li px 10 2.350439 1 Li s - Vector 96 Occ=0.000000D+00 E= 4.929485D-01 - MO Center= -3.1D-03, -4.8D-01, -6.0D-03, r^2= 9.1D+00 + Vector 96 Occ=0.000000D+00 E= 4.924648D-01 + MO Center= 5.4D-02, -5.2D-01, 4.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.178856 6 Li s 14 12.059568 1 Li s - 8 -4.355869 1 Li py 96 4.318513 6 Li py - 10 3.971614 1 Li s 98 -3.964220 6 Li s - 42 -3.007580 3 H s 149 2.834009 8 H s - 114 -2.442494 6 Li dxz 115 2.419455 6 Li dyy + 14 10.995352 1 Li s 102 -10.820556 6 Li s + 96 4.321360 6 Li py 8 -4.106723 1 Li py + 98 -3.941894 6 Li s 42 -3.795838 3 H s + 10 3.360758 1 Li s 114 -2.616928 6 Li dxz + 115 2.485877 6 Li dyy 26 2.274925 1 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.425502D-01 - MO Center= 1.4D-02, 1.6D-01, 1.6D-02, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.450792D-01 + MO Center= 1.4D-02, 1.8D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.737560 6 Li s 73 -6.302590 5 Li s - 131 -6.316187 7 Li s 14 5.790648 1 Li s - 96 -4.731440 6 Li py 8 -4.454452 1 Li py - 123 4.437355 7 Li s 65 4.390708 5 Li s - 126 -4.325953 7 Li pz 67 -4.274799 5 Li py + 102 6.813532 6 Li s 73 -6.369418 5 Li s + 131 -6.373986 7 Li s 14 5.813734 1 Li s + 96 -4.619012 6 Li py 126 -4.505827 7 Li pz + 123 4.462806 7 Li s 65 4.411155 5 Li s + 66 -4.414523 5 Li px 68 4.419851 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.864405D-01 + MO Center= -4.4D-02, -9.8D-01, -4.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.121645 1 Li s 102 -27.631739 6 Li s + 6 -8.746646 1 Li s 94 8.566292 6 Li s + 7 -7.698693 1 Li px 9 -7.589503 1 Li pz + 95 -7.427978 6 Li px 97 -7.291377 6 Li pz + 26 -4.176715 1 Li dxz 114 4.023450 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.065644D-01 + MO Center= 7.9D-03, 5.6D-01, 1.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.709196 7 Li s 73 14.587226 5 Li s + 126 -4.933160 7 Li pz 66 4.820932 5 Li px + 68 -4.733075 5 Li pz 124 4.680232 7 Li px + 67 4.469896 5 Li py 125 -4.456635 7 Li py + 143 -3.238965 7 Li dxz 85 3.222233 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.461543D-01 + MO Center= 1.8D-02, 3.7D-01, 1.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.100358 6 Li s 73 -6.528132 5 Li s + 131 -6.507776 7 Li s 14 6.252452 1 Li s + 123 4.938246 7 Li s 65 4.908343 5 Li s + 42 -3.553194 3 H s 32 3.493520 2 H s + 52 3.466422 4 H s 149 -3.339930 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.382846D-01 + MO Center= 1.1D-01, 7.1D-01, 1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.274382 2 H s 52 -3.255568 4 H s + 67 -1.878547 5 Li py 125 1.874597 7 Li py + 33 -1.368309 2 H s 53 1.363935 4 H s + 86 1.352884 5 Li dyy 144 -1.337440 7 Li dyy + 145 -1.118055 7 Li dyz 84 1.076996 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.423685D-01 + MO Center= -7.1D-02, 7.6D-01, -8.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.671101 4 H s 32 1.640652 2 H s + 67 -0.971519 5 Li py 125 0.971893 7 Li py + 124 -0.809267 7 Li px 68 0.777240 5 Li pz + 49 -0.742000 3 H pz 47 0.720406 3 H px + 53 0.714960 4 H s 33 -0.700438 2 H s + + Vector 103 Occ=0.000000D+00 E= 8.482436D-01 + MO Center= 6.5D-03, -2.3D-01, 1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.643838 6 Li s 14 7.342636 1 Li s + 10 -2.387114 1 Li s 98 2.268273 6 Li s + 149 -2.226892 8 H s 42 2.024784 3 H s + 96 2.006859 6 Li py 8 -1.897486 1 Li py + 115 1.568160 6 Li dyy 27 -1.375313 1 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.562954D-01 + MO Center= 1.2D-02, 5.0D-01, 1.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.057299 5 Li s 127 5.078034 7 Li s + 98 -2.894977 6 Li s 43 -2.875570 3 H s + 10 -2.661946 1 Li s 150 -2.598774 8 H s + 6 -2.579142 1 Li s 94 -2.535093 6 Li s + 52 1.558993 4 H s 32 1.489501 2 H s + + Vector 105 Occ=0.000000D+00 E= 8.817931D-01 + MO Center= 6.5D-03, -6.0D-01, 3.3D-04, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.110979 2 H s 52 -4.106249 4 H s + 97 -0.963073 6 Li pz 95 0.949116 6 Li px + 69 0.939353 5 Li s 127 -0.921962 7 Li s + 9 -0.901476 1 Li pz 7 0.879006 1 Li px + 112 -0.867886 6 Li dxx 117 0.863542 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 9.029681D-01 + MO Center= -1.8D-02, -3.8D-01, -2.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078666 1 Li px 9 -1.070878 1 Li pz + 97 1.034187 6 Li pz 24 1.004482 1 Li dxx + 29 -1.002044 1 Li dzz 95 -0.996504 6 Li px + 117 -0.960745 6 Li dzz 112 0.944359 6 Li dxx + 57 0.537508 4 H px 39 -0.532144 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.310166D-01 + MO Center= -2.3D-03, 4.0D-01, 8.3D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.356083 6 Li s 73 -3.897326 5 Li s + 131 -3.870279 7 Li s 149 3.884238 8 H s + 42 3.789395 3 H s 14 3.765369 1 Li s + 6 3.704606 1 Li s 94 3.478700 6 Li s + 33 1.395384 2 H s 53 1.362688 4 H s + + Vector 108 Occ=0.000000D+00 E= 9.645809D-01 + MO Center= 5.5D-03, 4.1D-01, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.722246 1 Li s 102 -12.538932 6 Li s + 42 3.059539 3 H s 149 -2.683634 8 H s + 98 -1.927501 6 Li s 94 1.848486 6 Li s + 10 1.803495 1 Li s 7 -1.782658 1 Li px + 9 -1.772393 1 Li pz 6 -1.754280 1 Li s + + Vector 109 Occ=0.000000D+00 E= 9.864225D-01 + MO Center= -4.8D-03, 1.5D-02, -2.2D-04, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.019547 4 H s 32 3.976372 2 H s + 123 -2.783088 7 Li s 65 2.766353 5 Li s + 53 1.830513 4 H s 33 -1.755030 2 H s + 143 1.335735 7 Li dxz 85 -1.316887 5 Li dxz + 125 1.069124 7 Li py 67 -1.063036 5 Li py + + Vector 110 Occ=0.000000D+00 E= 9.966328D-01 + MO Center= -4.3D-03, -6.0D-01, -1.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.773403 5 Li s 127 2.741442 7 Li s + 94 -2.147892 6 Li s 6 -2.021051 1 Li s + 33 -1.921527 2 H s 53 -1.862225 4 H s + 27 1.155104 1 Li dyy 115 1.047218 6 Li dyy + 150 -1.041199 8 H s 43 -0.995497 3 H s + + Vector 111 Occ=0.000000D+00 E= 1.076898D+00 + MO Center= -6.4D-03, -2.9D-01, -9.5D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.891047 5 Li s 123 2.873057 7 Li s + 108 -0.980758 6 Li dxz 20 -0.964023 1 Li dxz + 83 -0.886183 5 Li dxx 146 -0.878762 7 Li dzz + 141 -0.871664 7 Li dxx 26 0.864017 1 Li dxz + 88 -0.866987 5 Li dzz 114 0.854773 6 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.108985D+00 + MO Center= -3.0D-02, -2.0D-01, -3.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.763467 2 H s 52 4.743928 4 H s + 65 -3.437125 5 Li s 123 -3.432306 7 Li s + 127 3.221494 7 Li s 69 3.204819 5 Li s + 149 2.700693 8 H s 42 2.675994 3 H s + 10 -2.631314 1 Li s 98 -2.551863 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.118184D+00 + MO Center= -1.6D-02, -3.9D-01, 5.5D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.763364 1 Li dyz 110 0.746155 6 Li dyz + 19 0.741508 1 Li dxy 107 -0.744048 6 Li dxy + 113 0.581900 6 Li dxy 25 -0.574126 1 Li dxy + 28 0.575223 1 Li dyz 116 -0.576491 6 Li dyz + 136 -0.571991 7 Li dxy 81 0.546121 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.141839D+00 + MO Center= 4.7D-02, 3.8D-01, 2.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.686659 1 Li s 94 -2.542655 6 Li s + 41 1.998340 3 H s 148 -1.986111 8 H s + 98 -1.398691 6 Li s 10 1.239018 1 Li s + 43 -1.100540 3 H s 47 0.945985 3 H px + 154 0.944676 8 H px 49 0.934829 3 H pz + + Vector 115 Occ=0.000000D+00 E= 1.167694D+00 + MO Center= 3.4D-02, 7.2D-01, 3.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.101830 1 Li s 98 -2.005154 6 Li s + 102 -1.978830 6 Li s 41 -1.960077 3 H s + 148 1.932680 8 H s 149 1.898958 8 H s + 10 1.843684 1 Li s 42 -1.791495 3 H s + 150 1.267631 8 H s 43 -1.099497 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.191440D+00 + MO Center= 1.7D-02, -2.6D-02, -5.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.841806 5 Li s 102 -3.804304 6 Li s + 14 -3.616473 1 Li s 94 3.556220 6 Li s + 6 3.503662 1 Li s 131 3.493735 7 Li s + 10 2.312007 1 Li s 98 2.160718 6 Li s + 65 -2.140483 5 Li s 33 -2.028500 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.193647D+00 + MO Center= -3.6D-02, 2.1D-02, 1.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.819566 7 Li s 65 5.507023 5 Li s + 127 -2.353780 7 Li s 69 2.221974 5 Li s + 131 1.902207 7 Li s 141 1.836458 7 Li dxx + 146 1.818895 7 Li dzz 83 -1.742271 5 Li dxx + 88 -1.750588 5 Li dzz 53 -1.312356 4 H s + + Vector 118 Occ=0.000000D+00 E= 1.227031D+00 + MO Center= -1.8D-03, 4.0D-01, 1.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.583515 7 Li s 73 2.539277 5 Li s + 123 2.219778 7 Li s 65 -2.207726 5 Li s + 52 -1.769692 4 H s 32 1.708158 2 H s + 69 -1.362327 5 Li s 126 -1.347414 7 Li pz + 66 1.321944 5 Li px 68 -1.316838 5 Li pz + + Vector 119 Occ=0.000000D+00 E= 1.244772D+00 + MO Center= -9.3D-03, -7.7D-01, -1.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.069117 6 Li s 6 5.043510 1 Li s + 10 4.165111 1 Li s 98 -4.123016 6 Li s + 96 -1.429146 6 Li py 8 1.363423 1 Li py + 25 1.180617 1 Li dxy 116 1.164717 6 Li dyz + 113 1.142214 6 Li dxy 28 1.109453 1 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.247303D+00 + MO Center= 5.9D-03, 5.7D-01, 2.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.477578 7 Li s 69 5.434587 5 Li s + 123 4.655089 7 Li s 65 4.604733 5 Li s + 14 3.532766 1 Li s 131 -3.451203 7 Li s + 73 -3.417555 5 Li s 43 -3.341963 3 H s + 102 3.314320 6 Li s 150 -3.215384 8 H s + + Vector 121 Occ=0.000000D+00 E= 1.256238D+00 + MO Center= 1.0D-02, -9.3D-02, 7.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.375615 1 Li pz 95 -1.366621 6 Li px + 97 1.365009 6 Li pz 7 1.298726 1 Li px + 113 -1.185284 6 Li dxy 116 1.172342 6 Li dyz + 28 -1.144390 1 Li dyz 25 1.078680 1 Li dxy + 142 0.980735 7 Li dxy 87 -0.957067 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.326438D+00 + MO Center= 1.7D-02, -4.1D-01, 1.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.749687 2 H s 53 2.740373 4 H s + 94 2.587007 6 Li s 32 -2.442074 2 H s + 52 -2.436821 4 H s 6 2.321386 1 Li s + 149 -1.304120 8 H s 42 -1.259521 3 H s + 96 0.960940 6 Li py 7 0.926383 1 Li px + + Vector 123 Occ=0.000000D+00 E= 1.337348D+00 + MO Center= -3.8D-02, -5.4D-02, -2.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.067373 1 Li s 94 -1.834329 6 Li s + 41 -1.683532 3 H s 148 1.667530 8 H s + 98 -0.892826 6 Li s 154 -0.896266 8 H px + 156 -0.880685 8 H pz 10 0.875465 1 Li s + 47 -0.871563 3 H px 49 -0.860580 3 H pz + + Vector 124 Occ=0.000000D+00 E= 1.351443D+00 + MO Center= -1.8D-03, -3.7D-01, -7.3D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.629239 1 Li dxx 23 -0.630581 1 Li dzz + 106 0.628214 6 Li dxx 111 -0.621117 6 Li dzz + 57 0.495340 4 H px 37 -0.491877 2 H px + 59 0.481154 4 H pz 39 -0.478248 2 H pz + 154 0.428506 8 H px 156 -0.427032 8 H pz + + Vector 125 Occ=0.000000D+00 E= 1.372378D+00 + MO Center= -1.1D-02, -1.6D-01, -1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.122680 7 Li s 65 2.103687 5 Li s + 33 -1.094546 2 H s 53 1.091673 4 H s + 69 -1.057694 5 Li s 127 1.058753 7 Li s + 73 1.043163 5 Li s 131 -1.032473 7 Li s + 79 -0.788638 5 Li dxz 137 0.790530 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.386070D+00 + MO Center= -6.9D-03, -6.3D-01, -1.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.625816 6 Li s 6 6.501695 1 Li s + 102 3.000719 6 Li s 14 -2.936185 1 Li s + 98 -2.150193 6 Li s 10 2.082192 1 Li s + 115 1.857303 6 Li dyy 27 -1.846072 1 Li dyy + 43 -1.685316 3 H s 150 1.659382 8 H s + + Vector 127 Occ=0.000000D+00 E= 1.415392D+00 + MO Center= 7.7D-03, 3.8D-02, 1.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.548414 1 Li s 123 -2.100112 7 Li s + 65 -2.082779 5 Li s 94 1.731745 6 Li s + 102 -1.595453 6 Li s 131 1.121166 7 Li s + 73 1.090114 5 Li s 32 -0.779723 2 H s + 52 -0.768949 4 H s 98 -0.714784 6 Li s + + Vector 128 Occ=0.000000D+00 E= 1.422292D+00 + MO Center= 4.4D-02, 4.8D-01, 1.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.725053 3 H px 156 0.727696 8 H pz + 82 0.580471 5 Li dzz 135 -0.568373 7 Li dxx + 77 -0.535191 5 Li dxx 49 -0.514178 3 H pz + 140 0.512494 7 Li dzz 154 -0.494904 8 H px + 111 -0.452119 6 Li dzz 78 0.432143 5 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.425080D+00 + MO Center= -1.7D-02, 3.5D-01, 3.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.187519 1 Li s 102 -7.041973 6 Li s + 41 -3.310981 3 H s 148 3.263322 8 H s + 94 -3.207586 6 Li s 6 2.900264 1 Li s + 42 -2.793109 3 H s 149 2.773270 8 H s + 43 2.741999 3 H s 150 -2.658954 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.469782D+00 + MO Center= -2.1D-02, -6.6D-01, -3.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.736561 5 Li s 131 -5.744512 7 Li s + 65 2.880198 5 Li s 123 -2.891338 7 Li s + 33 -1.749973 2 H s 53 1.750798 4 H s + 86 -1.727006 5 Li dyy 144 1.723925 7 Li dyy + 146 1.555350 7 Li dzz 83 -1.540853 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.512319D+00 + MO Center= -6.0D-03, -2.4D-01, -1.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.637915 1 Li s 94 4.657526 6 Li s + 65 3.754440 5 Li s 123 3.708702 7 Li s + 102 -2.586591 6 Li s 14 -2.503841 1 Li s + 73 2.502111 5 Li s 131 2.465111 7 Li s + 69 -2.197225 5 Li s 127 -2.203889 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.565004D+00 + MO Center= 7.9D-03, 7.0D-01, 1.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.390562 5 Li s 131 -2.375971 7 Li s + 123 -1.484406 7 Li s 65 1.431939 5 Li s + 144 0.991200 7 Li dyy 86 -0.974076 5 Li dyy + 139 -0.845226 7 Li dyz 146 0.824651 7 Li dzz + 78 0.810850 5 Li dxy 141 0.805834 7 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.607580D+00 + MO Center= -6.6D-03, -5.8D-03, -5.3D-03, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.373687 1 Li s 94 12.254146 6 Li s + 65 11.415434 5 Li s 123 11.438258 7 Li s + 24 -4.616943 1 Li dxx 29 -4.608783 1 Li dzz + 112 -4.562699 6 Li dxx 86 -4.527434 5 Li dyy + 117 -4.545183 6 Li dzz 144 -4.537248 7 Li dyy + + Vector 134 Occ=0.000000D+00 E= 1.666609D+00 + MO Center= 1.6D-02, 7.2D-01, 6.3D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.639370 5 Li s 123 -15.571706 7 Li s + 86 -6.484143 5 Li dyy 144 6.449770 7 Li dyy + 83 -6.269039 5 Li dxx 88 -6.253121 5 Li dzz + 146 6.260589 7 Li dzz 141 6.212430 7 Li dxx + 131 -3.987504 7 Li s 73 3.966332 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.727227D+00 + MO Center= 1.6D-01, -2.7D-01, 1.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.981870 6 Li s 6 10.803437 1 Li s + 123 -8.728854 7 Li s 65 -8.656089 5 Li s + 115 -6.228778 6 Li dyy 112 -6.053341 6 Li dxx + 117 -6.045937 6 Li dzz 102 5.993758 6 Li s + 27 -4.707237 1 Li dyy 141 4.512468 7 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.730616D+00 + MO Center= -1.9D-01, -1.1D+00, -1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.551741 1 Li s 102 -17.613785 6 Li s + 6 14.374316 1 Li s 94 -11.424368 6 Li s + 24 -7.185703 1 Li dxx 29 -7.166545 1 Li dzz + 27 -6.559619 1 Li dyy 112 5.899929 6 Li dxx + 117 5.875549 6 Li dzz 115 5.276395 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.289343D+00 + MO Center= 3.7D-02, 1.2D+00, 4.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.351350 8 H s 41 5.323541 3 H s + 6 -2.573096 1 Li s 149 2.579465 8 H s + 42 -2.561653 3 H s 94 2.554013 6 Li s + 154 1.470854 8 H px 47 1.456677 3 H px + 156 1.445379 8 H pz 49 1.436041 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.479488D+00 + MO Center= 1.5D-02, 3.1D-01, -3.0D-04, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.436537 4 H s 32 2.385613 2 H s + 42 -1.833858 3 H s 149 -1.753229 8 H s + 51 -1.432833 4 H s 31 -1.400027 2 H s + 41 1.353062 3 H s 148 1.275921 8 H s + 40 -0.869656 3 H s 147 -0.852484 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.562824D+00 + MO Center= -1.8D-02, -7.5D-01, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.169547 2 H s 52 -3.140395 4 H s + 31 -2.231315 2 H s 51 2.225074 4 H s + 131 -1.744243 7 Li s 73 1.720653 5 Li s + 30 1.183283 2 H s 50 -1.178912 4 H s + 33 -1.037236 2 H s 53 1.039033 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.631738D+00 + MO Center= -1.6D-03, 2.0D-01, 1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.097540 6 Li s 73 -1.935590 5 Li s + 131 -1.933307 7 Li s 14 1.913678 1 Li s + 31 1.702309 2 H s 42 -1.679420 3 H s + 51 1.682272 4 H s 149 -1.581776 8 H s + 33 1.356918 2 H s 53 1.349098 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.005512D+00 + MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.541466 5 Li s 127 1.548579 7 Li s + 14 1.373820 1 Li s 131 -1.256372 7 Li s + 73 -1.239095 5 Li s 94 -1.159583 6 Li s + 6 -1.145620 1 Li s 43 -1.128209 3 H s + 102 1.068829 6 Li s 150 -1.051865 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.491375D+00 + MO Center= 6.5D-02, -8.3D-01, -1.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.715527 1 Li s 94 -1.701931 6 Li s + 98 1.016420 6 Li s 10 -0.992807 1 Li s + 54 -0.689539 4 H px 56 -0.678511 4 H pz + 34 -0.631568 2 H px 57 0.627548 4 H px + 102 0.630552 6 Li s 36 -0.621502 2 H pz + + Vector 143 Occ=0.000000D+00 E= 3.494408D+00 + MO Center= -9.7D-02, -8.4D-01, 6.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.695882 2 H px 36 0.681328 2 H pz + 9 -0.664045 1 Li pz 97 0.663255 6 Li pz + 95 -0.659694 6 Li px 7 0.647269 1 Li px + 37 -0.639496 2 H px 54 -0.635093 4 H px + 39 -0.625778 2 H pz 56 -0.628327 4 H pz + + Vector 144 Occ=0.000000D+00 E= 3.532640D+00 + MO Center= -2.0D-02, -8.6D-01, -1.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.632952 5 Li s 123 -1.634254 7 Li s + 35 -0.771201 2 H py 55 0.772700 4 H py + 38 0.765360 2 H py 58 -0.767194 4 H py + 73 -0.688289 5 Li s 131 0.684249 7 Li s + 141 0.452109 7 Li dxx 88 -0.449648 5 Li dzz + + Vector 145 Occ=0.000000D+00 E= 3.565895D+00 + MO Center= -1.2D-02, -8.5D-01, -2.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.150948 5 Li s 123 1.133354 7 Li s + 127 -1.078962 7 Li s 69 -1.073191 5 Li s + 10 0.924510 1 Li s 98 0.910885 6 Li s + 58 -0.850559 4 H py 38 -0.842373 2 H py + 55 0.835356 4 H py 35 0.828043 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.654818D+00 + MO Center= -8.9D-03, 6.1D-01, 3.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.559701 1 Li s 42 1.551157 3 H s + 94 1.556174 6 Li s 149 1.540171 8 H s + 14 1.510941 1 Li s 102 1.504562 6 Li s + 73 -1.446161 5 Li s 131 -1.422573 7 Li s + 45 0.756129 3 H py 152 0.731694 8 H py + + Vector 147 Occ=0.000000D+00 E= 3.661265D+00 + MO Center= 1.3D-02, -7.6D-01, -4.6D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.904200 4 H s 32 1.861881 2 H s + 65 1.250473 5 Li s 123 -1.244170 7 Li s + 53 0.617128 4 H s 33 -0.596798 2 H s + 56 0.566933 4 H pz 59 -0.542151 4 H pz + 34 -0.537318 2 H px 54 -0.537517 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.692991D+00 + MO Center= 5.2D-02, 1.4D+00, 5.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.109398 5 Li s 123 -2.114315 7 Li s + 73 -0.867809 5 Li s 131 0.861810 7 Li s + 156 0.727244 8 H pz 154 -0.719719 8 H px + 49 0.700436 3 H pz 153 -0.702840 8 H pz + 47 -0.691632 3 H px 151 0.693178 8 H px + + Vector 149 Occ=0.000000D+00 E= 3.749692D+00 + MO Center= 1.8D-02, 1.4D+00, 2.5D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.730642 6 Li s 47 0.716416 3 H px + 14 0.712159 1 Li s 46 0.697189 3 H pz + 156 0.693118 8 H pz 49 -0.687266 3 H pz + 44 -0.653232 3 H px 151 0.639827 8 H px + 153 -0.634898 8 H pz 154 -0.624566 8 H px + + Vector 150 Occ=0.000000D+00 E= 3.750179D+00 + MO Center= 4.8D-02, 1.3D+00, 5.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.873587 6 Li s 14 3.699992 1 Li s + 94 1.618332 6 Li s 6 -1.529288 1 Li s + 149 -1.153532 8 H s 42 1.067137 3 H s + 152 -0.931834 8 H py 45 0.879496 3 H py + 155 0.883730 8 H py 48 -0.853669 3 H py + + Vector 151 Occ=0.000000D+00 E= 3.843465D+00 + MO Center= -1.7D-02, -1.1D-01, -4.4D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.892266 2 H s 52 2.870785 4 H s + 102 2.002278 6 Li s 14 1.900124 1 Li s + 73 -1.844694 5 Li s 131 -1.838199 7 Li s + 42 1.514629 3 H s 149 1.437595 8 H s + 69 1.362250 5 Li s 127 1.365053 7 Li s + + Vector 152 Occ=0.000000D+00 E= 4.314600D+00 + MO Center= 7.2D-03, 2.6D-02, -1.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.639623 5 Li s 123 2.611876 7 Li s + 6 -1.623377 1 Li s 94 -1.617490 6 Li s + 60 -0.884431 5 Li s 118 -0.872537 7 Li s + 61 0.818273 5 Li s 119 0.808326 7 Li s + 1 0.768954 1 Li s 89 0.765990 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.354834D+00 + MO Center= -1.0D-03, 8.4D-01, 3.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.027665 7 Li s 65 2.989099 5 Li s + 118 1.166566 7 Li s 60 -1.152953 5 Li s + 119 -1.033299 7 Li s 61 1.020602 5 Li s + 138 0.710797 7 Li dyy 80 -0.703239 5 Li dyy + 135 0.683091 7 Li dxx 140 0.683426 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.361813D+00 + MO Center= -2.8D-02, -6.6D-01, -2.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.146760 1 Li s 94 -3.081060 6 Li s + 14 -1.440296 1 Li s 102 1.407769 6 Li s + 98 1.148946 6 Li s 10 -1.130408 1 Li s + 1 -1.084263 1 Li s 89 1.061368 6 Li s + 2 0.990444 1 Li s 90 -0.973645 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.405136D+00 + MO Center= 1.6D-02, -2.4D-01, 4.7D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.356740 5 Li s 123 2.345953 7 Li s + 94 2.231194 6 Li s 6 2.181731 1 Li s + 89 -0.881690 6 Li s 1 -0.853270 1 Li s + 60 -0.744147 5 Li s 118 -0.736692 7 Li s + 90 0.720269 6 Li s 2 0.691026 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.436467D+00 + MO Center= 2.8D-02, 1.0D+00, 3.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.314978 1 Li s 102 -3.327386 6 Li s + 42 -1.527769 3 H s 149 1.514949 8 H s + 41 -1.440386 3 H s 148 1.443992 8 H s + 94 1.155911 6 Li s 6 -1.124061 1 Li s + 43 1.111603 3 H s 150 -1.109803 8 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.285381D+00 - MO Center= 1.1D+00, 8.4D-01, -1.1D+00, r^2= 6.5D-01 + Vector 1 Occ=1.000000D+00 E=-2.281730D+00 + MO Center= 1.1D+00, 8.5D-01, -1.1D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.606706 5 Li s 61 0.390859 5 Li s + 60 0.604994 5 Li s 61 0.389794 5 Li s + 118 0.138536 7 Li s 119 0.089655 7 Li s + 86 -0.054717 5 Li dyy 65 0.054206 5 Li s + 83 -0.054272 5 Li dxx 88 -0.054274 5 Li dzz + 73 0.053227 5 Li s 66 0.042494 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.285208D+00 - MO Center= -1.1D+00, 8.3D-01, 1.2D+00, r^2= 6.5D-01 + Vector 2 Occ=1.000000D+00 E=-2.281566D+00 + MO Center= -1.1D+00, 8.4D-01, 1.1D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.606774 7 Li s 119 0.390668 7 Li s + 118 0.605064 7 Li s 119 0.389617 7 Li s + 60 -0.138849 5 Li s 61 -0.089012 5 Li s + 123 0.061146 7 Li s 144 -0.056805 7 Li dyy + 146 -0.054824 7 Li dzz 141 -0.054084 7 Li dxx + 131 0.051319 7 Li s 126 0.040426 7 Li pz - Vector 3 Occ=1.000000D+00 E=-2.265133D+00 - MO Center= -1.7D-01, -1.0D+00, -1.7D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.263023D+00 + MO Center= -2.5D-01, -1.0D+00, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.473241 1 Li s 89 0.400307 6 Li s - 2 0.304622 1 Li s 90 0.258036 6 Li s + 1 0.492021 1 Li s 89 0.376944 6 Li s + 2 0.316937 1 Li s 90 0.243422 6 Li s + 6 0.070562 1 Li s 94 0.065362 6 Li s + 24 -0.047339 1 Li dxx 29 -0.047350 1 Li dzz + 27 -0.044668 1 Li dyy 14 0.044191 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.264125D+00 - MO Center= 1.3D-01, -1.0D+00, 1.2D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.262052D+00 + MO Center= 2.1D-01, -1.0D+00, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.474099 6 Li s 1 -0.401313 1 Li s - 14 -0.305590 1 Li s 102 0.306695 6 Li s - 90 0.302754 6 Li s 2 -0.255919 1 Li s + 89 0.492835 6 Li s 1 -0.378001 1 Li s + 90 0.315033 6 Li s 102 0.292488 6 Li s + 14 -0.290624 1 Li s 2 -0.241021 1 Li s + 98 0.090808 6 Li s 10 -0.082596 1 Li s + 112 -0.051843 6 Li dxx 117 -0.051510 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.749898D-01 - MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.538571D-01 + MO Center= 3.2D-02, 1.3D+00, 3.9D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.239877 3 H s 148 0.239750 8 H s - 40 0.190336 3 H s 147 0.190187 8 H s - 42 0.172247 3 H s 149 0.171255 8 H s + 41 0.238388 3 H s 148 0.238272 8 H s + 40 0.184099 3 H s 147 0.183936 8 H s + 42 0.173592 3 H s 149 0.172586 8 H s + 65 0.087648 5 Li s 123 0.087742 7 Li s + 69 0.066529 5 Li s 127 0.066681 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.706894D-01 - MO Center= -1.8D-02, -7.7D-01, -1.6D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.696494D-01 + MO Center= -1.7D-02, -7.4D-01, -1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248396 2 H s 52 0.247642 4 H s - 31 0.191487 2 H s 51 0.190807 4 H s - 6 0.183222 1 Li s 94 0.182475 6 Li s + 32 0.250538 2 H s 52 0.249821 4 H s + 31 0.190202 2 H s 51 0.189516 4 H s + 6 0.177794 1 Li s 94 0.177117 6 Li s + 30 0.149989 2 H s 50 0.149481 4 H s + 65 0.098137 5 Li s 123 0.098241 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.315518D-01 - MO Center= -1.3D-02, -8.0D-01, -2.2D-02, r^2= 3.2D+00 + Vector 7 Occ=1.000000D+00 E=-4.282241D-01 + MO Center= -1.3D-02, -7.9D-01, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.255905 2 H s 52 -0.256604 4 H s - 31 0.211208 2 H s 51 -0.211729 4 H s - 30 0.162468 2 H s 50 -0.162901 4 H s + 32 0.256301 2 H s 52 -0.257017 4 H s + 31 0.210179 2 H s 51 -0.210686 4 H s + 30 0.163096 2 H s 50 -0.163537 4 H s + 65 -0.120281 5 Li s 123 0.119690 7 Li s + 73 -0.098468 5 Li s 131 0.098707 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.538847D-01 - MO Center= 2.5D-03, 4.7D-01, 4.8D-03, r^2= 7.0D+00 + Vector 8 Occ=0.000000D+00 E=-1.537934D-01 + MO Center= 3.0D-03, 4.8D-01, 5.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.790964 6 Li s 14 0.770417 1 Li s - 42 0.364029 3 H s 149 -0.362283 8 H s - 6 0.240765 1 Li s 94 -0.238791 6 Li s - 98 -0.205666 6 Li s 10 0.202801 1 Li s + 102 -0.804150 6 Li s 14 0.787123 1 Li s + 42 0.353677 3 H s 149 -0.352100 8 H s + 6 0.231237 1 Li s 94 -0.229223 6 Li s + 98 -0.209349 6 Li s 10 0.207612 1 Li s + 43 0.143737 3 H s 150 -0.141993 8 H s - Vector 9 Occ=0.000000D+00 E=-1.244745D-01 - MO Center= 2.6D-02, 7.3D-01, 1.5D-02, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E=-1.239673D-01 + MO Center= 2.0D-02, 5.4D-01, 9.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.205891 5 Li s 65 0.202567 5 Li s - 127 0.203144 7 Li s 123 0.200312 7 Li s - 33 0.165039 2 H s 53 0.164293 4 H s + 69 0.196697 5 Li s 127 0.194404 7 Li s + 65 0.186190 5 Li s 123 0.184069 7 Li s + 33 0.167545 2 H s 53 0.167015 4 H s + 102 0.162477 6 Li s 14 0.145509 1 Li s + 52 -0.127681 4 H s 32 -0.127021 2 H s - Vector 10 Occ=0.000000D+00 E=-1.105171D-01 - MO Center= 1.9D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.101053D-01 + MO Center= -2.0D-02, -1.9D+00, -6.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.918541 5 Li s 131 -0.769983 7 Li s - 69 0.575643 5 Li s 65 0.505707 5 Li s - 127 -0.472543 7 Li s 123 -0.415366 7 Li s - 32 0.205044 2 H s 52 -0.188378 4 H s - 53 -0.178364 4 H s 33 0.151743 2 H s + 14 0.607992 1 Li s 102 0.605643 6 Li s + 73 -0.583657 5 Li s 131 -0.563957 7 Li s + 69 -0.396631 5 Li s 127 -0.381988 7 Li s + 65 -0.339539 5 Li s 10 0.331943 1 Li s + 123 -0.327334 7 Li s 98 0.324926 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.103852D-01 - MO Center= -2.0D-01, -1.9D+00, 1.1D-01, r^2= 8.1D+00 + Vector 11 Occ=0.000000D+00 E=-1.091977D-01 + MO Center= 1.2D-02, 1.5D+00, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.666330 7 Li s 102 -0.592268 6 Li s - 14 -0.588875 1 Li s 127 0.453308 7 Li s - 73 0.433900 5 Li s 123 0.396032 7 Li s - 10 -0.319446 1 Li s 98 -0.312602 6 Li s - 69 0.310502 5 Li s 65 0.270442 5 Li s + 131 -0.900633 7 Li s 73 0.883831 5 Li s + 127 -0.537437 7 Li s 69 0.525802 5 Li s + 123 -0.458006 7 Li s 65 0.448663 5 Li s + 32 0.203741 2 H s 52 -0.204446 4 H s + 33 0.183068 2 H s 53 -0.181785 4 H s - Vector 12 Occ=0.000000D+00 E=-9.064751D-02 - MO Center= -2.1D-02, -7.8D-02, -2.5D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.962053D-02 + MO Center= -1.8D-02, -9.4D-02, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.218175 1 Li pz 97 0.215889 6 Li pz - 7 0.214549 1 Li px 95 -0.212422 6 Li px - 124 0.172585 7 Li px 68 -0.169880 5 Li pz - 66 -0.167081 5 Li px 126 0.163437 7 Li pz - 13 -0.161986 1 Li pz 101 0.161767 6 Li pz + 9 -0.217192 1 Li pz 97 0.214773 6 Li pz + 7 0.213534 1 Li px 95 -0.211324 6 Li px + 13 -0.169683 1 Li pz 101 0.169410 6 Li pz + 124 0.168780 7 Li px 11 0.167248 1 Li px + 68 -0.165955 5 Li pz 99 -0.165583 6 Li px - Vector 13 Occ=0.000000D+00 E=-8.409101D-02 - MO Center= -6.7D-01, -1.0D+00, -6.6D-01, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-8.460851D-02 + MO Center= -2.7D-01, -1.3D+00, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.342863 1 Li s 10 1.250461 1 Li s - 43 -1.015756 3 H s 102 -0.923462 6 Li s - 98 -0.870239 6 Li s 150 0.846970 8 H s - 73 -0.715308 5 Li s 131 -0.709151 7 Li s - 6 0.381041 1 Li s 42 -0.369159 3 H s + 14 2.022901 1 Li s 102 -1.557552 6 Li s + 10 1.141803 1 Li s 98 -1.026040 6 Li s + 43 -0.943065 3 H s 150 0.897713 8 H s + 6 0.357263 1 Li s 42 -0.343109 3 H s + 94 -0.318934 6 Li s 149 0.317717 8 H s - Vector 14 Occ=0.000000D+00 E=-8.309934D-02 - MO Center= 6.6D-01, 3.2D-01, 6.6D-01, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-8.224417D-02 + MO Center= 2.6D-01, 5.8D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.544750 6 Li s 131 -1.933593 7 Li s - 73 -1.921631 5 Li s 14 1.299848 1 Li s - 98 0.961609 6 Li s 150 -0.596194 8 H s - 33 -0.416346 2 H s 53 -0.417947 4 H s - 104 0.317945 6 Li py 16 0.310664 1 Li py + 102 2.141642 6 Li s 131 -1.925102 7 Li s + 73 -1.908785 5 Li s 14 1.670639 1 Li s + 98 0.690386 6 Li s 53 -0.419818 4 H s + 33 -0.417170 2 H s 10 0.380563 1 Li s + 150 -0.345360 8 H s 104 0.321023 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.347300D-02 - MO Center= 7.7D-02, 1.5D+00, 1.6D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.248679D-02 + MO Center= 8.1D-02, 1.5D+00, 3.8D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.489129 1 Li s 98 0.451406 6 Li s - 43 -0.307137 3 H s 6 0.287565 1 Li s - 94 0.280370 6 Li s 71 0.259684 5 Li py - 53 -0.258019 4 H s 33 -0.256690 2 H s - 129 0.257245 7 Li py 150 -0.255750 8 H s + 10 0.531961 1 Li s 98 0.506417 6 Li s + 43 -0.303523 3 H s 6 0.281002 1 Li s + 94 0.275606 6 Li s 71 0.268304 5 Li py + 53 -0.266194 4 H s 33 -0.264141 2 H s + 129 0.264690 7 Li py 150 -0.265235 8 H s - Vector 16 Occ=0.000000D+00 E=-6.034767D-02 - MO Center= -3.2D-02, -1.1D+00, 1.9D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-6.009155D-02 + MO Center= -4.5D-02, -1.2D+00, 2.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.712464 5 Li s 127 -0.708620 7 Li s - 133 -0.379422 7 Li py 75 0.371368 5 Li py - 65 0.339698 5 Li s 123 -0.336631 7 Li s - 129 -0.212196 7 Li py 71 0.205786 5 Li py - 72 0.201079 5 Li pz 128 -0.201064 7 Li px + 69 0.741439 5 Li s 127 -0.736266 7 Li s + 133 -0.367450 7 Li py 75 0.357977 5 Li py + 65 0.334002 5 Li s 123 -0.330394 7 Li s + 73 0.229366 5 Li s 131 -0.219359 7 Li s + 129 -0.204788 7 Li py 71 0.197150 5 Li py - Vector 17 Occ=0.000000D+00 E=-5.226842D-02 - MO Center= -9.3D-02, 1.9D+00, -8.6D-02, r^2= 5.3D+01 + Vector 17 Occ=0.000000D+00 E=-5.187034D-02 + MO Center= -9.8D-02, 1.8D+00, -9.1D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.502393 6 Li s 14 10.395570 1 Li s - 98 -1.732843 6 Li s 10 1.707069 1 Li s - 15 1.257412 1 Li px 17 1.237127 1 Li pz - 103 1.240468 6 Li px 105 1.219475 6 Li pz - 132 0.678668 7 Li px 76 0.665973 5 Li pz + 102 -10.212788 6 Li s 14 10.134860 1 Li s + 98 -1.700858 6 Li s 10 1.679463 1 Li s + 15 1.245649 1 Li px 17 1.227415 1 Li pz + 103 1.224689 6 Li px 105 1.205885 6 Li pz + 132 0.660359 7 Li px 76 0.650452 5 Li pz - Vector 18 Occ=0.000000D+00 E=-5.072859D-02 - MO Center= 1.2D-01, 4.3D-01, 1.2D-01, r^2= 6.6D+01 + Vector 18 Occ=0.000000D+00 E=-5.036943D-02 + MO Center= 1.2D-01, 1.2D-01, 1.2D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.349286 5 Li s 131 1.336597 7 Li s - 102 -0.825271 6 Li s 103 0.447093 6 Li px - 104 -0.447173 6 Li py 105 0.439307 6 Li pz - 16 -0.390120 1 Li py 15 -0.382581 1 Li px - 17 -0.376714 1 Li pz 134 0.262247 7 Li pz + 73 1.550291 5 Li s 131 1.543138 7 Li s + 102 -1.004086 6 Li s 104 -0.487110 6 Li py + 103 0.461095 6 Li px 105 0.452548 6 Li pz + 16 -0.431062 1 Li py 15 -0.402172 1 Li px + 17 -0.396578 1 Li pz 14 -0.384508 1 Li s - Vector 19 Occ=0.000000D+00 E=-4.358803D-02 - MO Center= 9.3D-02, 4.0D+00, 7.6D-02, r^2= 5.8D+01 + Vector 19 Occ=0.000000D+00 E=-4.314130D-02 + MO Center= 9.0D-02, 3.9D+00, 6.9D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.434634 5 Li s 131 -9.345711 7 Li s - 75 -2.090297 5 Li py 133 2.060736 7 Li py - 134 1.653082 7 Li pz 74 -1.632946 5 Li px - 76 1.574360 5 Li pz 132 -1.547166 7 Li px - 105 0.723747 6 Li pz 15 -0.708127 1 Li px + 73 9.389926 5 Li s 131 -9.313055 7 Li s + 75 -2.015836 5 Li py 133 1.987212 7 Li py + 134 1.686250 7 Li pz 74 -1.665316 5 Li px + 76 1.613886 5 Li pz 132 -1.586053 7 Li px + 105 0.694305 6 Li pz 15 -0.676295 1 Li px - Vector 20 Occ=0.000000D+00 E=-4.220825D-02 - MO Center= -1.1D-01, -3.4D+00, -1.0D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.199468D-02 + MO Center= -1.0D-01, -3.2D+00, -9.7D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.778396 1 Li s 131 -14.637913 7 Li s - 73 -14.452297 5 Li s 102 14.162315 6 Li s - 104 3.054190 6 Li py 16 3.027647 1 Li py - 133 1.985212 7 Li py 75 1.972683 5 Li py - 134 1.910908 7 Li pz 74 1.853995 5 Li px + 14 13.687217 1 Li s 131 -13.575742 7 Li s + 73 -13.344805 5 Li s 102 13.139054 6 Li s + 104 2.908046 6 Li py 16 2.882060 1 Li py + 133 1.864072 7 Li py 75 1.846172 5 Li py + 134 1.828243 7 Li pz 74 1.767291 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.854283D-02 - MO Center= -4.8D-02, 9.4D-01, -4.5D-02, r^2= 6.9D+01 + Vector 21 Occ=0.000000D+00 E=-3.812189D-02 + MO Center= -3.1D-02, 8.7D-01, -2.9D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.370774 7 Li px 76 1.344802 5 Li pz - 74 1.312700 5 Li px 134 -1.282834 7 Li pz - 131 -0.385214 7 Li s 73 0.340932 5 Li s - 101 0.181170 6 Li pz 99 -0.177372 6 Li px - 13 -0.173830 1 Li pz 11 0.170188 1 Li px + 132 -1.306225 7 Li px 76 1.277524 5 Li pz + 74 1.270881 5 Li px 134 -1.237753 7 Li pz + 131 -0.290244 7 Li s 73 0.218239 5 Li s + 101 0.176539 6 Li pz 99 -0.172701 6 Li px + 13 -0.171290 1 Li pz 11 0.167381 1 Li px - Vector 22 Occ=0.000000D+00 E=-3.794458D-02 - MO Center= -2.4D-01, 9.8D-01, -2.2D-01, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.745943D-02 + MO Center= -3.9D-01, 1.1D+00, -3.7D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.008672 1 Li s 73 -3.676986 5 Li s - 131 -3.669593 7 Li s 102 2.257262 6 Li s - 75 1.508109 5 Li py 133 1.503761 7 Li py - 15 1.434795 1 Li px 17 1.404590 1 Li pz - 103 -1.008325 6 Li px 105 -0.995438 6 Li pz + 14 6.119327 1 Li s 131 -3.993770 7 Li s + 73 -3.941576 5 Li s 102 1.778527 6 Li s + 15 1.573420 1 Li px 75 1.559443 5 Li py + 133 1.564135 7 Li py 17 1.546459 1 Li pz + 103 -0.890719 6 Li px 105 -0.870097 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.693632D-02 - MO Center= 2.3D-01, -3.1D+00, 2.0D-01, r^2= 6.7D+01 + Vector 23 Occ=0.000000D+00 E=-3.687524D-02 + MO Center= 3.8D-01, -3.1D+00, 3.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.618889 6 Li s 14 20.646875 1 Li s - 105 3.396251 6 Li pz 103 3.340811 6 Li px - 17 3.303598 1 Li pz 15 3.205375 1 Li px - 104 -2.406901 6 Li py 16 2.097114 1 Li py - 98 -0.849547 6 Li s 73 0.843072 5 Li s + 102 -20.637386 6 Li s 14 19.328495 1 Li s + 103 3.258740 6 Li px 105 3.245303 6 Li pz + 17 3.052597 1 Li pz 15 3.019703 1 Li px + 104 -2.413790 6 Li py 16 2.116176 1 Li py + 98 -0.876538 6 Li s 10 0.820508 1 Li s - Vector 24 Occ=0.000000D+00 E=-3.665939D-02 - MO Center= -2.8D-02, -2.4D+00, -3.1D-02, r^2= 4.5D+01 + Vector 24 Occ=0.000000D+00 E=-3.600098D-02 + MO Center= -3.9D-02, -2.2D+00, -3.5D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.720723 5 Li s 131 -14.769211 7 Li s - 75 -3.052544 5 Li py 133 3.065515 7 Li py - 15 -2.767125 1 Li px 103 -2.700406 6 Li px - 17 2.641598 1 Li pz 105 2.566966 6 Li pz - 134 0.632665 7 Li pz 74 -0.621370 5 Li px + 73 14.186674 5 Li s 131 -14.255719 7 Li s + 75 -3.195689 5 Li py 133 3.210833 7 Li py + 15 -2.750646 1 Li px 17 2.717291 1 Li pz + 103 -2.686124 6 Li px 105 2.646374 6 Li pz + 71 -0.522288 5 Li py 129 0.522783 7 Li py - Vector 25 Occ=0.000000D+00 E=-3.041266D-02 - MO Center= -8.0D-03, -1.3D+00, -6.8D-03, r^2= 7.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.027466D-02 + MO Center= -6.9D-03, -1.2D+00, -7.2D-03, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -5.230734 6 Li px 105 5.203006 6 Li pz - 17 -5.159047 1 Li pz 15 5.060646 1 Li px - 74 3.600867 5 Li px 132 -3.440651 7 Li px - 134 -3.419459 7 Li pz 76 3.395486 5 Li pz - 131 -0.528030 7 Li s 102 0.490636 6 Li s + 17 -5.056616 1 Li pz 103 -5.077683 6 Li px + 105 5.076674 6 Li pz 15 4.911776 1 Li px + 74 3.510949 5 Li px 76 3.367482 5 Li pz + 132 -3.372008 7 Li px 134 -3.383311 7 Li pz + 101 0.345984 6 Li pz 13 -0.344178 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.028876D-02 - MO Center= 1.4D-01, 7.6D-01, 8.4D-03, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-2.974616D-02 + MO Center= 5.2D-02, -6.1D-01, 5.7D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.288437 1 Li s 131 -19.973221 7 Li s - 73 -19.712026 5 Li s 102 19.502561 6 Li s - 75 3.703631 5 Li py 133 3.616999 7 Li py - 104 2.906702 6 Li py 16 2.606730 1 Li py - 134 1.432634 7 Li pz 76 -1.272524 5 Li pz + 16 6.724346 1 Li py 104 -6.688775 6 Li py + 105 -3.446789 6 Li pz 103 -3.340264 6 Li px + 15 -3.306119 1 Li px 132 3.280839 7 Li px + 17 -3.109085 1 Li pz 76 3.118622 5 Li pz + 134 3.114715 7 Li pz 74 3.095801 5 Li px - Vector 27 Occ=0.000000D+00 E=-2.994391D-02 - MO Center= -5.4D-02, -6.3D-01, -4.8D-02, r^2= 7.6D+01 + Vector 27 Occ=0.000000D+00 E=-2.953115D-02 + MO Center= 1.1D-01, 6.0D-01, -1.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.062336 1 Li py 104 -6.769235 6 Li py - 105 -3.376993 6 Li pz 132 3.323764 7 Li px - 134 3.296219 7 Li pz 74 3.262886 5 Li px - 103 -3.262114 6 Li px 76 3.167996 5 Li pz - 15 -3.139227 1 Li px 17 -2.935253 1 Li pz + 14 22.870659 1 Li s 131 -22.963834 7 Li s + 102 22.239734 6 Li s 73 -22.083748 5 Li s + 75 4.161355 5 Li py 133 4.065569 7 Li py + 16 3.378633 1 Li py 104 3.046092 6 Li py + 134 1.907298 7 Li pz 74 1.622286 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.931301D-02 - MO Center= -3.5D-02, 5.4D-01, 9.5D-02, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E=-2.894447D-02 + MO Center= -1.1D-01, 4.1D-01, 1.7D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.616808 5 Li s 131 -22.912404 7 Li s - 76 5.126952 5 Li pz 132 -4.978730 7 Li px - 74 -4.918213 5 Li px 134 4.936263 7 Li pz - 133 -1.187666 7 Li py 75 1.011871 5 Li py - 127 0.488083 7 Li s 69 -0.466628 5 Li s + 73 24.129521 5 Li s 131 -23.046693 7 Li s + 76 5.026354 5 Li pz 74 -4.839744 5 Li px + 132 -4.855286 7 Li px 134 4.836097 7 Li pz + 133 -1.067673 7 Li py 75 0.818171 5 Li py + 14 -0.633460 1 Li s 69 -0.524576 5 Li s - Vector 29 Occ=0.000000D+00 E=-2.615847D-02 - MO Center= 1.5D-02, 1.7D+00, 1.6D-02, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.551688D-02 + MO Center= 6.4D-03, 1.8D+00, 1.5D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 30.182083 6 Li s 73 -29.814031 5 Li s - 131 -29.866657 7 Li s 14 28.485239 1 Li s - 75 5.273187 5 Li py 133 5.213351 7 Li py - 134 3.808296 7 Li pz 74 3.720725 5 Li px - 104 3.727711 6 Li py 76 -3.647614 5 Li pz + 102 26.434248 6 Li s 131 -25.974559 7 Li s + 73 -25.844052 5 Li s 14 24.287255 1 Li s + 75 4.722748 5 Li py 133 4.693923 7 Li py + 134 3.484688 7 Li pz 74 3.407521 5 Li px + 76 -3.358112 5 Li pz 132 -3.354656 7 Li px - Vector 30 Occ=0.000000D+00 E=-2.227076D-02 - MO Center= 1.1D-02, 7.5D-01, 1.2D-02, r^2= 9.4D+01 + Vector 30 Occ=0.000000D+00 E=-2.203649D-02 + MO Center= 2.5D-02, 7.5D-01, 2.5D-02, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 115.651896 1 Li s 102 -115.755976 6 Li s - 15 13.585436 1 Li px 17 13.391465 1 Li pz - 103 13.382297 6 Li px 105 13.137182 6 Li pz - 104 -7.101258 6 Li py 16 6.188983 1 Li py - 74 3.756074 5 Li px 132 3.757246 7 Li px + 14 113.543957 1 Li s 102 -113.571283 6 Li s + 15 13.428167 1 Li px 17 13.232986 1 Li pz + 103 13.219390 6 Li px 105 12.975713 6 Li pz + 104 -7.110225 6 Li py 16 6.175719 1 Li py + 74 3.734375 5 Li px 132 3.721499 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.789455D-02 - MO Center= -4.7D-02, -2.8D+00, -3.2D-02, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-1.743391D-02 + MO Center= -3.0D-02, -2.8D+00, -6.3D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 50.697011 6 Li s 73 -50.106604 5 Li s - 14 49.542220 1 Li s 131 -49.006771 7 Li s - 104 8.983846 6 Li py 16 8.573563 1 Li py - 75 6.444698 5 Li py 133 6.231683 7 Li py - 15 4.972692 1 Li px 17 4.808500 1 Li pz + 102 51.712471 6 Li s 14 51.120064 1 Li s + 131 -51.290394 7 Li s 73 -50.469428 5 Li s + 104 9.246141 6 Li py 16 8.847258 1 Li py + 133 6.737541 7 Li py 75 6.660340 5 Li py + 15 5.021334 1 Li px 17 5.036539 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.694193D-02 - MO Center= -1.1D-02, -2.9D-01, -2.2D-02, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-1.650437D-02 + MO Center= -2.5D-02, -5.6D-02, 6.5D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -62.382332 7 Li s 73 60.921541 5 Li s - 133 9.436390 7 Li py 75 -9.297412 5 Li py - 134 6.601901 7 Li pz 17 6.356601 1 Li pz - 74 -6.334015 5 Li px 103 -6.210900 6 Li px - 105 6.191242 6 Li pz 15 -6.134449 1 Li px + 73 60.719948 5 Li s 131 -60.614193 7 Li s + 75 -9.309629 5 Li py 133 9.243001 7 Li py + 134 6.535245 7 Li pz 74 -6.403852 5 Li px + 76 6.135001 5 Li pz 17 6.099707 1 Li pz + 105 6.086810 6 Li pz 132 -6.054512 7 Li px - Vector 33 Occ=0.000000D+00 E=-9.962809D-03 - MO Center= -3.9D-02, -1.3D-02, -3.6D-02, r^2= 6.4D+01 + Vector 33 Occ=0.000000D+00 E=-1.005148D-02 + MO Center= -3.2D-02, -2.4D-01, -4.3D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -32.701662 7 Li s 73 32.324772 5 Li s - 134 5.928205 7 Li pz 76 5.886388 5 Li pz - 132 -5.849023 7 Li px 74 -5.795763 5 Li px - 75 -2.460241 5 Li py 133 2.450047 7 Li py - 33 -1.516606 2 H s 53 1.517959 4 H s + 131 -31.451958 7 Li s 73 31.265683 5 Li s + 76 5.915162 5 Li pz 134 5.925486 7 Li pz + 132 -5.852726 7 Li px 74 -5.811467 5 Li px + 75 -2.024146 5 Li py 133 1.986519 7 Li py + 13 1.400406 1 Li pz 11 -1.383925 1 Li px - Vector 34 Occ=0.000000D+00 E=-7.952225D-03 - MO Center= 6.7D-03, 1.9D+00, -2.3D-02, r^2= 5.5D+01 + Vector 34 Occ=0.000000D+00 E=-6.715683D-03 + MO Center= 1.3D-02, 2.0D+00, -2.4D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.694632 1 Li s 73 -26.986138 5 Li s - 131 -26.940264 7 Li s 102 24.849517 6 Li s - 69 8.145217 5 Li s 127 8.079827 7 Li s - 10 -7.879803 1 Li s 98 -7.683420 6 Li s - 16 4.445103 1 Li py 104 4.295516 6 Li py + 14 26.412793 1 Li s 73 -23.240775 5 Li s + 131 -23.352759 7 Li s 102 20.787574 6 Li s + 69 8.624291 5 Li s 127 8.517444 7 Li s + 10 -7.778892 1 Li s 98 -7.483094 6 Li s + 16 3.932485 1 Li py 75 3.753603 5 Li py - Vector 35 Occ=0.000000D+00 E=-4.316857D-03 - MO Center= 1.3D-02, -2.7D-01, -7.2D-02, r^2= 3.3D+01 + Vector 35 Occ=0.000000D+00 E=-4.507654D-03 + MO Center= -3.5D-03, -4.3D-01, -7.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -37.308851 6 Li s 14 35.866862 1 Li s - 43 7.964485 3 H s 150 -7.865745 8 H s - 103 5.227750 6 Li px 17 5.155229 1 Li pz - 15 5.043013 1 Li px 105 4.932519 6 Li pz - 98 4.623827 6 Li s 10 -4.020704 1 Li s + 102 -37.184742 6 Li s 14 35.361669 1 Li s + 43 7.574325 3 H s 150 -7.376221 8 H s + 103 5.079857 6 Li px 17 5.006786 1 Li pz + 15 4.928383 1 Li px 98 4.861053 6 Li s + 105 4.824182 6 Li pz 10 -4.157548 1 Li s - Vector 36 Occ=0.000000D+00 E=-3.767494D-03 - MO Center= 3.6D-03, 1.3D+00, 4.2D-02, r^2= 3.2D+01 + Vector 36 Occ=0.000000D+00 E=-3.127352D-03 + MO Center= -9.7D-02, 1.5D+00, -3.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.719704 7 Li s 69 9.558343 5 Li s - 73 7.841939 5 Li s 131 -7.617147 7 Li s - 53 -3.849307 4 H s 33 3.816405 2 H s - 71 -3.343283 5 Li py 129 3.351745 7 Li py - 130 2.659463 7 Li pz 70 -2.540820 5 Li px + 127 -9.649633 7 Li s 69 9.422448 5 Li s + 73 5.328934 5 Li s 131 -5.052695 7 Li s + 53 -4.047297 4 H s 33 4.022826 2 H s + 129 3.297680 7 Li py 71 -3.271579 5 Li py + 128 -2.696591 7 Li px 72 2.665100 5 Li pz - Vector 37 Occ=0.000000D+00 E=-3.191669D-03 - MO Center= -8.3D-03, 3.9D-01, 7.1D-02, r^2= 4.5D+01 + Vector 37 Occ=0.000000D+00 E=-3.056593D-03 + MO Center= 9.4D-02, 3.8D-01, 1.5D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.271596 6 Li pz 15 4.154500 1 Li px - 17 -4.039979 1 Li pz 103 -4.032363 6 Li px - 74 3.272543 5 Li px 134 -3.198694 7 Li pz - 132 -3.157705 7 Li px 76 3.113833 5 Li pz - 101 -1.686923 6 Li pz 11 -1.618973 1 Li px + 105 4.116322 6 Li pz 15 4.073954 1 Li px + 17 -4.009626 1 Li pz 103 -3.929029 6 Li px + 132 -3.235166 7 Li px 76 3.196229 5 Li pz + 74 3.081543 5 Li px 134 -2.998849 7 Li pz + 70 -1.713162 5 Li px 130 1.714779 7 Li pz - Vector 38 Occ=0.000000D+00 E= 3.249467D-04 - MO Center= 4.1D-02, -1.4D+00, 3.5D-02, r^2= 3.5D+01 + Vector 38 Occ=0.000000D+00 E= 5.591113D-04 + MO Center= 5.0D-02, -1.6D+00, 3.9D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.706018 2 H s 53 5.693511 4 H s - 98 -5.272859 6 Li s 10 -5.035230 1 Li s - 102 4.657400 6 Li s 73 -4.056542 5 Li s - 131 -4.073093 7 Li s 14 2.715542 1 Li s - 99 2.539255 6 Li px 11 -2.481093 1 Li px + 98 6.784148 6 Li s 10 6.448083 1 Li s + 33 -5.943495 2 H s 53 -5.939802 4 H s + 102 -3.663134 6 Li s 131 3.150895 7 Li s + 73 3.102266 5 Li s 99 -2.702991 6 Li px + 11 2.635653 1 Li px 101 -2.639182 6 Li pz - Vector 39 Occ=0.000000D+00 E= 2.094909D-03 - MO Center= -3.0D-02, -6.6D-01, -2.6D-02, r^2= 4.3D+01 + Vector 39 Occ=0.000000D+00 E= 2.024778D-03 + MO Center= -3.0D-02, -6.2D-01, -2.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 5.415236 1 Li py 104 -5.287619 6 Li py - 105 -2.679860 6 Li pz 103 -2.656271 6 Li px - 12 -2.627670 1 Li py 100 2.607747 6 Li py - 15 -2.561004 1 Li px 132 2.533052 7 Li px - 17 -2.464547 1 Li pz 74 2.476508 5 Li px + 16 5.390052 1 Li py 104 -5.238740 6 Li py + 105 -2.802080 6 Li pz 103 -2.770367 6 Li px + 15 -2.673709 1 Li px 17 -2.570922 1 Li pz + 132 2.522726 7 Li px 12 -2.503134 1 Li py + 100 2.492102 6 Li py 74 2.465546 5 Li px - Vector 40 Occ=0.000000D+00 E= 1.318439D-02 - MO Center= 2.1D-03, 1.8D-01, 5.6D-03, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E= 1.315070D-02 + MO Center= 7.6D-04, 1.6D-01, 5.0D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 117.812707 1 Li s 102 -117.853556 6 Li s - 10 21.229428 1 Li s 98 -21.039565 6 Li s - 15 13.511499 1 Li px 17 13.357006 1 Li pz - 103 13.225389 6 Li px 105 13.002060 6 Li pz - 104 -8.496414 6 Li py 16 7.563258 1 Li py + 14 113.804802 1 Li s 102 -114.106747 6 Li s + 10 20.684705 1 Li s 98 -20.603521 6 Li s + 15 13.166002 1 Li px 17 13.011761 1 Li pz + 103 12.909557 6 Li px 105 12.691053 6 Li pz + 104 -8.331230 6 Li py 16 7.356559 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.589093D-02 - MO Center= -3.0D-02, -1.9D+00, -3.5D-02, r^2= 3.6D+01 + Vector 41 Occ=0.000000D+00 E= 1.719498D-02 + MO Center= -3.2D-02, -1.8D+00, -3.5D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.157865 6 Li s 73 -18.591871 5 Li s - 131 -18.675735 7 Li s 14 16.006703 1 Li s - 69 -7.115358 5 Li s 127 -7.137764 7 Li s - 98 5.153106 6 Li s 10 3.987376 1 Li s - 100 3.285223 6 Li py 75 3.221965 5 Li py + 102 20.512320 6 Li s 73 -18.095252 5 Li s + 131 -18.176135 7 Li s 14 16.597220 1 Li s + 69 -6.045209 5 Li s 127 -6.049146 7 Li s + 98 3.642467 6 Li s 75 3.219328 5 Li py + 133 3.222286 7 Li py 10 2.958207 1 Li s - Vector 42 Occ=0.000000D+00 E= 2.267466D-02 - MO Center= 1.1D-02, -3.9D-01, 7.1D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.329470D-02 + MO Center= 4.8D-03, -3.9D-01, 1.4D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.098059 6 Li pz 15 -1.069240 1 Li px - 103 1.073507 6 Li px 17 1.063233 1 Li pz - 101 1.059653 6 Li pz 13 -1.048398 1 Li pz - 99 -1.050223 6 Li px 11 1.026200 1 Li px - 128 0.686780 7 Li px 72 -0.674252 5 Li pz + 105 -1.064074 6 Li pz 13 -1.040587 1 Li pz + 15 -1.043857 1 Li px 103 1.045215 6 Li px + 99 -1.038845 6 Li px 101 1.042649 6 Li pz + 17 1.028891 1 Li pz 11 1.020477 1 Li px + 128 0.685962 7 Li px 72 -0.670833 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.221496D-02 - MO Center= 1.7D-02, 1.2D+00, -4.1D-03, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.400962D-02 + MO Center= 2.2D-02, 1.2D+00, 2.5D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.577530 5 Li s 131 -23.272662 7 Li s - 76 4.063681 5 Li pz 134 4.024646 7 Li pz - 33 -3.982341 2 H s 74 -3.985421 5 Li px - 132 -3.962035 7 Li px 53 3.916017 4 H s - 127 3.567909 7 Li s 69 -3.507625 5 Li s + 73 24.479704 5 Li s 131 -24.146847 7 Li s + 33 -4.369853 2 H s 53 4.300411 4 H s + 76 4.138407 5 Li pz 134 4.106721 7 Li pz + 74 -4.056562 5 Li px 132 -4.020148 7 Li px + 127 3.603758 7 Li s 69 -3.567731 5 Li s - Vector 44 Occ=0.000000D+00 E= 3.474548D-02 - MO Center= 7.1D-03, 9.3D-01, 1.4D-02, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 3.629257D-02 + MO Center= -1.0D-03, 8.1D-01, 3.0D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.059317 1 Li s 131 -26.582006 7 Li s - 73 -26.172630 5 Li s 102 25.911744 6 Li s - 69 -5.201342 5 Li s 127 -5.151614 7 Li s - 53 4.167051 4 H s 33 4.122704 2 H s - 104 4.135709 6 Li py 16 4.088911 1 Li py + 14 28.538013 1 Li s 131 -28.030689 7 Li s + 73 -27.639701 5 Li s 102 27.385100 6 Li s + 53 4.798639 4 H s 33 4.750980 2 H s + 69 -4.758250 5 Li s 127 -4.701271 7 Li s + 104 4.418738 6 Li py 16 4.350455 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.731491D-02 - MO Center= -6.1D-03, -8.8D-01, -1.2D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.787162D-02 + MO Center= 1.5D-03, -8.3D-01, -4.3D-03, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.597217 1 Li s 102 -52.375400 6 Li s - 10 12.296400 1 Li s 98 -12.225832 6 Li s - 15 5.583922 1 Li px 17 5.537025 1 Li pz - 103 5.455809 6 Li px 105 5.385640 6 Li pz - 11 3.858168 1 Li px 13 3.821813 1 Li pz + 14 50.791901 1 Li s 102 -50.857822 6 Li s + 10 11.313347 1 Li s 98 -11.270949 6 Li s + 15 5.428954 1 Li px 17 5.394891 1 Li pz + 103 5.324334 6 Li px 105 5.266369 6 Li pz + 150 -3.718942 8 H s 11 3.661048 1 Li px - Vector 46 Occ=0.000000D+00 E= 4.187921D-02 - MO Center= 3.0D-02, 3.7D-01, -4.7D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.298075D-02 + MO Center= 3.4D-02, 3.8D-01, -8.8D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -34.630583 7 Li s 73 34.352543 5 Li s - 33 -5.451090 2 H s 53 5.475490 4 H s - 127 -5.025947 7 Li s 69 4.981490 5 Li s - 75 -4.887726 5 Li py 133 4.884951 7 Li py - 134 3.717733 7 Li pz 74 -3.619837 5 Li px + 131 -33.385815 7 Li s 73 33.086905 5 Li s + 53 5.797967 4 H s 33 -5.750266 2 H s + 75 -4.824862 5 Li py 133 4.825027 7 Li py + 127 -4.658432 7 Li s 69 4.553430 5 Li s + 134 3.585180 7 Li pz 74 -3.509867 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.611371D-02 - MO Center= -1.5D-02, 4.9D-01, 3.2D-02, r^2= 3.4D+01 + Vector 47 Occ=0.000000D+00 E= 4.743529D-02 + MO Center= -1.6D-02, 4.0D-01, 3.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.265778 5 Li s 127 8.194425 7 Li s - 98 -5.975977 6 Li s 10 -5.867348 1 Li s - 131 -2.838043 7 Li s 71 -2.769353 5 Li py - 129 -2.778944 7 Li py 73 -2.670375 5 Li s - 14 2.588938 1 Li s 33 -2.156916 2 H s + 69 9.983215 5 Li s 127 9.909784 7 Li s + 98 -6.191206 6 Li s 10 -6.150689 1 Li s + 71 -3.060432 5 Li py 129 -3.065916 7 Li py + 33 -3.034878 2 H s 53 -2.976859 4 H s + 100 -2.355392 6 Li py 12 -2.266868 1 Li py - Vector 48 Occ=0.000000D+00 E= 5.199511D-02 - MO Center= 1.7D-02, 7.7D-01, 3.0D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 5.267313D-02 + MO Center= 1.4D-02, 7.7D-01, 3.1D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 15.341570 7 Li s 69 15.258196 5 Li s - 43 -6.984845 3 H s 150 -6.505673 8 H s - 102 -5.149124 6 Li s 98 -5.007257 6 Li s - 10 -4.659959 1 Li s 14 -4.205902 1 Li s - 131 3.464308 7 Li s 73 3.420444 5 Li s + 127 13.341637 7 Li s 69 13.263121 5 Li s + 43 -6.806520 3 H s 150 -6.437940 8 H s + 102 -5.422966 6 Li s 14 -4.626982 1 Li s + 73 3.859517 5 Li s 131 3.815585 7 Li s + 98 -3.333107 6 Li s 10 -3.001263 1 Li s - Vector 49 Occ=0.000000D+00 E= 6.957343D-02 - MO Center= -7.7D-02, -1.4D+00, -7.6D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 6.955359D-02 + MO Center= -7.7D-02, -1.5D+00, -7.7D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.886453 7 Li s 73 15.653646 5 Li s - 127 10.745668 7 Li s 69 -10.554402 5 Li s - 53 -3.988693 4 H s 33 3.957434 2 H s - 13 -2.819932 1 Li pz 101 -2.690016 6 Li pz - 11 2.668032 1 Li px 99 2.564335 6 Li px + 131 -14.462036 7 Li s 73 14.321377 5 Li s + 127 10.203772 7 Li s 69 -10.052791 5 Li s + 53 -4.060184 4 H s 33 4.021370 2 H s + 11 2.721763 1 Li px 13 -2.715920 1 Li pz + 99 2.623256 6 Li px 101 -2.601605 6 Li pz - Vector 50 Occ=0.000000D+00 E= 7.033977D-02 - MO Center= 1.0D-02, -2.6D-01, -1.6D-02, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.042830D-02 + MO Center= 1.6D-02, -2.5D-01, -1.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.844342 6 Li s 14 31.653892 1 Li s - 10 -28.189885 1 Li s 98 28.217619 6 Li s - 11 -4.890374 1 Li px 13 -4.740988 1 Li pz - 99 -4.761936 6 Li px 101 -4.648700 6 Li pz - 100 3.689526 6 Li py 15 3.402930 1 Li px + 102 -31.766136 6 Li s 14 31.553826 1 Li s + 10 -27.272998 1 Li s 98 27.407003 6 Li s + 11 -4.716202 1 Li px 13 -4.650697 1 Li pz + 99 -4.590043 6 Li px 101 -4.562318 6 Li pz + 100 3.642201 6 Li py 15 3.385300 1 Li px - Vector 51 Occ=0.000000D+00 E= 7.369139D-02 - MO Center= 2.8D-02, -8.8D-02, 4.1D-02, r^2= 2.5D+01 + Vector 51 Occ=0.000000D+00 E= 7.386222D-02 + MO Center= 2.7D-02, -7.8D-02, 4.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.515807 6 Li px 105 -2.504941 6 Li pz - 17 2.468672 1 Li pz 99 -2.452846 6 Li px - 101 2.437777 6 Li pz 13 -2.384563 1 Li pz - 15 -2.291551 1 Li px 11 2.225154 1 Li px - 72 1.867627 5 Li pz 76 -1.864689 5 Li pz + 103 2.473440 6 Li px 105 -2.440151 6 Li pz + 17 2.425021 1 Li pz 99 -2.399950 6 Li px + 101 2.370078 6 Li pz 13 -2.334625 1 Li pz + 15 -2.253103 1 Li px 11 2.177199 1 Li px + 72 1.832069 5 Li pz 132 1.841056 7 Li px - Vector 52 Occ=0.000000D+00 E= 7.512091D-02 - MO Center= -6.2D-03, -4.8D-01, -1.4D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 7.611972D-02 + MO Center= -7.5D-03, -3.4D-01, -1.6D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.635718 1 Li s 73 -28.194948 5 Li s - 102 28.287626 6 Li s 131 -28.216098 7 Li s - 69 20.501087 5 Li s 127 20.532857 7 Li s - 98 -17.580100 6 Li s 10 -17.390154 1 Li s - 43 -7.743846 3 H s 150 -7.150867 8 H s + 14 27.263779 1 Li s 73 -26.787722 5 Li s + 102 26.835139 6 Li s 131 -26.913809 7 Li s + 69 20.845958 5 Li s 127 20.903592 7 Li s + 10 -16.933002 1 Li s 98 -16.925408 6 Li s + 43 -8.101000 3 H s 150 -7.597716 8 H s - Vector 53 Occ=0.000000D+00 E= 8.371446D-02 - MO Center= -1.3D-02, -4.9D-01, -1.8D-03, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 8.475770D-02 + MO Center= -1.5D-02, -9.0D-01, -1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.087122 2 H s 53 9.030408 4 H s - 10 -5.553201 1 Li s 98 -5.446536 6 Li s - 43 -3.654187 3 H s 150 -3.358514 8 H s - 102 2.649202 6 Li s 131 -2.608961 7 Li s - 14 2.371456 1 Li s 73 -2.372806 5 Li s + 14 9.469857 1 Li s 102 -9.347376 6 Li s + 98 7.172988 6 Li s 10 -6.952451 1 Li s + 99 -2.773061 6 Li px 101 -2.747246 6 Li pz + 11 -2.655647 1 Li px 13 -2.571257 1 Li pz + 105 2.452335 6 Li pz 103 2.437992 6 Li px - Vector 54 Occ=0.000000D+00 E= 8.479936D-02 - MO Center= -2.6D-02, -8.6D-01, -2.5D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 8.614285D-02 + MO Center= -3.1D-02, -2.6D-01, 1.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.478457 1 Li s 102 -10.181285 6 Li s - 10 -7.642500 1 Li s 98 7.294857 6 Li s - 11 -2.831958 1 Li px 99 -2.807112 6 Li px - 101 -2.775990 6 Li pz 13 -2.741666 1 Li pz - 103 2.557829 6 Li px 105 2.560212 6 Li pz + 33 8.594991 2 H s 53 8.475538 4 H s + 10 -6.957215 1 Li s 98 -6.232977 6 Li s + 43 -4.665207 3 H s 127 4.486891 7 Li s + 69 4.390003 5 Li s 150 -4.239614 8 H s + 131 -2.506575 7 Li s 67 2.360064 5 Li py - Vector 55 Occ=0.000000D+00 E= 8.761422D-02 - MO Center= -1.4D-03, -6.1D-01, -1.7D-02, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.755177D-02 + MO Center= 1.5D-02, -5.3D-01, -3.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.596090 5 Li s 131 -19.491428 7 Li s - 134 3.187305 7 Li pz 76 3.143526 5 Li pz - 74 -3.120170 5 Li px 132 -3.058280 7 Li px - 97 -1.952386 6 Li pz 9 -1.936764 1 Li pz - 95 1.911789 6 Li px 7 1.894382 1 Li px + 73 19.899169 5 Li s 131 -19.753326 7 Li s + 134 3.205686 7 Li pz 76 3.166020 5 Li pz + 74 -3.139917 5 Li px 132 -3.062341 7 Li px + 97 -1.929030 6 Li pz 9 -1.916654 1 Li pz + 95 1.884561 6 Li px 7 1.864707 1 Li px - Vector 56 Occ=0.000000D+00 E= 9.569552D-02 - MO Center= 9.5D-03, 9.2D-01, 1.3D-02, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 9.753181D-02 + MO Center= 8.6D-03, 9.5D-01, 1.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.184886 7 Li s 73 14.075366 5 Li s - 127 8.774998 7 Li s 69 -8.685182 5 Li s - 53 5.209791 4 H s 33 -5.171065 2 H s - 71 2.926976 5 Li py 129 -2.917575 7 Li py - 75 -2.192775 5 Li py 133 2.188417 7 Li py + 131 -12.638608 7 Li s 73 12.536494 5 Li s + 127 8.892601 7 Li s 69 -8.718631 5 Li s + 53 5.167459 4 H s 33 -5.118707 2 H s + 71 2.910756 5 Li py 129 -2.913928 7 Li py + 75 -2.017827 5 Li py 133 2.015155 7 Li py - Vector 57 Occ=0.000000D+00 E= 1.048768D-01 - MO Center= -3.0D-02, 7.3D-01, -1.8D-02, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.036767D-01 + MO Center= -2.2D-02, 7.4D-01, -9.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.995540 1 Li s 102 -21.619835 6 Li s - 43 11.358345 3 H s 150 -10.608567 8 H s - 98 3.277500 6 Li s 15 2.817470 1 Li px - 17 2.762151 1 Li pz 149 2.745625 8 H s - 103 2.686427 6 Li px 105 2.635727 6 Li pz + 14 22.334119 1 Li s 102 -22.123051 6 Li s + 43 10.693416 3 H s 150 -10.138891 8 H s + 98 3.257125 6 Li s 15 2.923014 1 Li px + 17 2.860750 1 Li pz 103 2.816039 6 Li px + 105 2.761155 6 Li pz 10 -2.702428 1 Li s - Vector 58 Occ=0.000000D+00 E= 1.154930D-01 - MO Center= 4.1D-02, -2.3D-01, 3.8D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.180245D-01 + MO Center= 2.8D-02, -4.1D-01, 2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.713881 5 Li s 127 11.751606 7 Li s - 102 -8.737366 6 Li s 73 7.726415 5 Li s - 131 7.756142 7 Li s 14 -7.478078 1 Li s - 33 -7.046527 2 H s 53 -7.047488 4 H s - 150 -6.984125 8 H s 43 -6.581000 3 H s + 69 9.838985 5 Li s 127 9.851243 7 Li s + 102 -7.834313 6 Li s 33 -7.533294 2 H s + 53 -7.542593 4 H s 73 7.011668 5 Li s + 131 7.024153 7 Li s 14 -6.871282 1 Li s + 150 -6.417759 8 H s 43 -6.170905 3 H s - Vector 59 Occ=0.000000D+00 E= 1.354922D-01 - MO Center= -1.4D-02, -2.3D-01, -1.3D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.350467D-01 + MO Center= -1.2D-02, -2.5D-01, -1.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.955788 6 Li s 14 56.608548 1 Li s - 10 12.594251 1 Li s 98 -12.623786 6 Li s - 15 6.262377 1 Li px 17 6.191204 1 Li pz - 103 6.165543 6 Li px 105 6.059213 6 Li pz - 6 -5.237756 1 Li s 94 5.230191 6 Li s + 102 -54.891706 6 Li s 14 54.590636 1 Li s + 10 12.151969 1 Li s 98 -12.172177 6 Li s + 15 6.083310 1 Li px 17 6.014770 1 Li pz + 103 5.980192 6 Li px 105 5.878170 6 Li pz + 6 -5.026591 1 Li s 94 5.016807 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.530505D-01 - MO Center= 8.5D-03, 4.1D-01, 1.6D-02, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.539977D-01 + MO Center= 7.3D-03, 4.2D-01, 1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.010458 1 Li s 131 -6.728785 7 Li s - 73 -6.622538 5 Li s 102 6.073312 6 Li s - 123 5.457310 7 Li s 65 5.418315 5 Li s - 126 -3.954113 7 Li pz 66 -3.863384 5 Li px - 68 3.854283 5 Li pz 124 3.822264 7 Li px + 14 6.645193 1 Li s 131 -6.464357 7 Li s + 73 -6.348466 5 Li s 102 5.887293 6 Li s + 123 5.362455 7 Li s 65 5.321368 5 Li s + 126 -3.956608 7 Li pz 69 3.899218 5 Li s + 127 3.902569 7 Li s 66 -3.864352 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.861039D-01 - MO Center= -1.1D-02, -8.3D-01, -1.4D-02, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.881206D-01 + MO Center= -1.2D-02, -8.6D-01, -1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.878043 6 Li s 14 10.284931 1 Li s - 131 -10.260624 7 Li s 73 -10.201374 5 Li s - 69 -8.245894 5 Li s 127 -8.279014 7 Li s - 98 6.085517 6 Li s 10 5.855717 1 Li s - 100 3.111782 6 Li py 12 2.984691 1 Li py + 102 11.369526 6 Li s 14 10.860760 1 Li s + 131 -10.778797 7 Li s 73 -10.713461 5 Li s + 69 -8.233878 5 Li s 127 -8.263107 7 Li s + 98 5.286222 6 Li s 10 5.115499 1 Li s + 100 2.977390 6 Li py 12 2.873130 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.988709D-01 - MO Center= 1.2D-02, 6.3D-01, 8.5D-03, r^2= 9.8D+00 + Vector 62 Occ=0.000000D+00 E= 1.993706D-01 + MO Center= 1.3D-02, 6.2D-01, 8.5D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.883776 5 Li dxy 145 -0.870443 7 Li dyz - 142 -0.855640 7 Li dxy 87 0.839162 5 Li dyz - 88 0.474422 5 Li dzz 141 -0.469936 7 Li dxx - 83 -0.433009 5 Li dxx 146 0.428966 7 Li dzz - 97 -0.365895 6 Li pz 7 -0.355364 1 Li px + 84 0.885498 5 Li dxy 145 -0.870657 7 Li dyz + 142 -0.855670 7 Li dxy 87 0.838803 5 Li dyz + 88 0.461465 5 Li dzz 141 -0.456810 7 Li dxx + 83 -0.420070 5 Li dxx 146 0.416591 7 Li dzz + 97 -0.363747 6 Li pz 7 -0.353381 1 Li px - Vector 63 Occ=0.000000D+00 E= 2.166425D-01 - MO Center= 6.1D-03, 3.7D-01, 2.1D-04, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 2.182205D-01 + MO Center= 7.8D-03, 4.0D-01, -8.2D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.356708 5 Li s 131 -7.373278 7 Li s - 33 -4.250588 2 H s 53 4.265213 4 H s - 32 -1.705153 2 H s 52 1.701283 4 H s - 65 -1.517252 5 Li s 67 1.518455 5 Li py - 125 -1.512524 7 Li py 123 1.500837 7 Li s + 73 7.465420 5 Li s 131 -7.480579 7 Li s + 53 4.546858 4 H s 33 -4.520141 2 H s + 32 -1.727922 2 H s 52 1.729773 4 H s + 65 -1.562030 5 Li s 123 1.536678 7 Li s + 67 1.525786 5 Li py 125 -1.515083 7 Li py - Vector 64 Occ=0.000000D+00 E= 2.223253D-01 - MO Center= -1.3D-02, -4.1D-01, -1.6D-02, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.227035D-01 + MO Center= -1.2D-02, -4.0D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.857136 1 Li px 97 0.850438 6 Li pz - 9 -0.812883 1 Li pz 95 -0.793095 6 Li px - 28 0.661162 1 Li dyz 25 -0.642326 1 Li dxy - 116 -0.590905 6 Li dyz 113 0.585001 6 Li dxy - 101 -0.518201 6 Li pz 99 0.510649 6 Li px + 7 0.807691 1 Li px 97 0.792179 6 Li pz + 9 -0.753999 1 Li pz 95 -0.736027 6 Li px + 28 0.666010 1 Li dyz 25 -0.645790 1 Li dxy + 116 -0.596092 6 Li dyz 113 0.587715 6 Li dxy + 101 -0.494033 6 Li pz 99 0.487809 6 Li px - Vector 65 Occ=0.000000D+00 E= 2.252804D-01 - MO Center= -5.3D-02, -4.7D-01, -5.1D-02, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.257570D-01 + MO Center= -3.9D-02, -5.2D-01, -3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.042071 1 Li s 102 -12.046713 6 Li s - 42 3.685250 3 H s 149 -3.638394 8 H s - 94 2.970432 6 Li s 6 -2.860557 1 Li s - 95 -2.252642 6 Li px 98 2.205929 6 Li s - 97 -2.188508 6 Li pz 7 -2.142047 1 Li px + 14 11.321702 1 Li s 102 -11.299582 6 Li s + 42 3.396847 3 H s 149 -3.395616 8 H s + 94 2.724920 6 Li s 6 -2.626077 1 Li s + 98 2.148580 6 Li s 95 -2.119388 6 Li px + 97 -2.049355 6 Li pz 7 -2.026569 1 Li px - Vector 66 Occ=0.000000D+00 E= 2.405629D-01 - MO Center= 3.5D-02, 2.6D-01, 3.2D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 2.418706D-01 + MO Center= 2.2D-02, 2.9D-01, 7.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.781471 6 Li s 73 -8.732892 5 Li s - 131 -8.654301 7 Li s 14 8.297770 1 Li s - 65 5.173013 5 Li s 123 5.169040 7 Li s - 43 -3.474003 3 H s 127 3.349844 7 Li s - 67 -3.331379 5 Li py 69 3.346094 5 Li s + 73 -10.523565 5 Li s 14 10.176198 1 Li s + 102 10.202194 6 Li s 131 -10.200325 7 Li s + 65 5.922214 5 Li s 123 5.871360 7 Li s + 69 5.042778 5 Li s 127 5.024912 7 Li s + 43 -4.335653 3 H s 150 -4.072958 8 H s - Vector 67 Occ=0.000000D+00 E= 2.440408D-01 - MO Center= -9.8D-04, -2.2D-01, 7.4D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.432467D-01 + MO Center= -1.0D-02, -2.9D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.517394 7 Li s 73 9.182262 5 Li s - 33 -4.252673 2 H s 53 4.254307 4 H s - 52 2.280063 4 H s 32 -2.254372 2 H s - 123 2.077752 7 Li s 65 -1.903157 5 Li s - 125 -1.819965 7 Li py 67 1.760785 5 Li py + 131 -10.152614 7 Li s 73 9.530728 5 Li s + 33 -4.817541 2 H s 53 4.817782 4 H s + 32 -2.539026 2 H s 52 2.533785 4 H s + 123 2.279746 7 Li s 65 -1.955730 5 Li s + 125 -1.958863 7 Li py 67 1.824020 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.510866D-01 - MO Center= 7.6D-03, -3.9D-01, 1.2D-02, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.552864D-01 + MO Center= 9.1D-03, -4.1D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.134925 5 Li s 127 9.125529 7 Li s - 14 8.734932 1 Li s 10 -8.167718 1 Li s - 98 -8.143569 6 Li s 73 -7.986585 5 Li s - 131 -8.008846 7 Li s 102 7.137361 6 Li s - 32 5.579815 2 H s 52 5.530004 4 H s + 10 7.951421 1 Li s 69 -7.991144 5 Li s + 98 7.943966 6 Li s 127 -7.971966 7 Li s + 14 -6.799062 1 Li s 32 -6.487131 2 H s + 52 -6.434321 4 H s 131 6.195446 7 Li s + 73 6.125828 5 Li s 102 -5.548431 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.677444D-01 + Vector 69 Occ=0.000000D+00 E= 2.673651D-01 MO Center= -1.1D-02, -9.5D-01, -1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.674663 1 Li s 102 -37.834279 6 Li s - 94 9.870230 6 Li s 6 -9.779205 1 Li s - 7 -6.514949 1 Li px 95 -6.496969 6 Li px - 9 -6.423781 1 Li pz 97 -6.363529 6 Li pz - 15 3.988939 1 Li px 17 3.935828 1 Li pz + 14 37.206490 1 Li s 102 -37.362162 6 Li s + 94 9.616039 6 Li s 6 -9.536150 1 Li s + 7 -6.499106 1 Li px 95 -6.476463 6 Li px + 9 -6.405933 1 Li pz 97 -6.339251 6 Li pz + 15 3.969434 1 Li px 17 3.916758 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.735622D-01 - MO Center= 1.8D-02, 6.7D-01, 3.0D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.781517D-01 + MO Center= 1.7D-02, 6.8D-01, 1.1D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.354939 5 Li s 131 -13.365645 7 Li s - 69 4.592986 5 Li s 127 -4.597038 7 Li s - 72 1.910270 5 Li pz 130 1.906469 7 Li pz - 70 -1.873803 5 Li px 128 -1.878178 7 Li px - 97 -1.852631 6 Li pz 95 1.820759 6 Li px + 73 12.657720 5 Li s 131 -12.682665 7 Li s + 69 4.462820 5 Li s 127 -4.351215 7 Li s + 72 1.861084 5 Li pz 130 1.835009 7 Li pz + 70 -1.820791 5 Li px 128 -1.811488 7 Li px + 97 -1.740199 6 Li pz 95 1.710036 6 Li px - Vector 71 Occ=0.000000D+00 E= 2.810008D-01 - MO Center= -9.8D-03, 5.3D-02, -3.9D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.801696D-01 + MO Center= -7.9D-03, 1.5D-02, -1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.761409 5 Li s 127 8.802748 7 Li s - 10 -3.869668 1 Li s 43 -3.750906 3 H s - 98 -3.727696 6 Li s 150 -3.448944 8 H s - 33 -2.969300 2 H s 53 -2.969604 4 H s - 65 2.085153 5 Li s 123 2.070718 7 Li s + 127 9.241535 7 Li s 69 9.142721 5 Li s + 10 -4.181846 1 Li s 98 -4.059646 6 Li s + 43 -3.982639 3 H s 150 -3.693986 8 H s + 33 -2.917813 2 H s 53 -2.930923 4 H s + 65 2.252683 5 Li s 123 2.226886 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.862235D-01 - MO Center= 2.7D-03, -4.9D-01, -1.3D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.863645D-01 + MO Center= 2.5D-03, -5.1D-01, -1.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.113942 1 Li dxx 29 -1.111747 1 Li dzz - 112 1.085405 6 Li dxx 117 -1.084751 6 Li dzz - 9 -0.510963 1 Li pz 7 0.484127 1 Li px - 130 0.465527 7 Li pz 70 -0.433110 5 Li px - 131 -0.434874 7 Li s 73 0.390759 5 Li s + 24 1.101765 1 Li dxx 29 -1.099499 1 Li dzz + 112 1.072630 6 Li dxx 117 -1.071988 6 Li dzz + 9 -0.483771 1 Li pz 130 0.472306 7 Li pz + 131 -0.463439 7 Li s 7 0.455035 1 Li px + 70 -0.434374 5 Li px 73 0.411422 5 Li s - Vector 73 Occ=0.000000D+00 E= 2.990900D-01 - MO Center= 2.8D-03, 2.9D-01, -2.0D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.039587D-01 + MO Center= -2.7D-04, 2.6D-01, 4.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.572160 7 Li s 73 13.496513 5 Li s - 67 4.058711 5 Li py 125 -4.061512 7 Li py - 65 -4.001319 5 Li s 123 3.977201 7 Li s - 126 -3.420477 7 Li pz 66 3.391534 5 Li px - 68 -3.334299 5 Li pz 97 -3.324941 6 Li pz + 131 -13.254292 7 Li s 73 13.073685 5 Li s + 125 -3.854327 7 Li py 67 3.801389 5 Li py + 123 3.718408 7 Li s 65 -3.673872 5 Li s + 126 -3.408136 7 Li pz 97 -3.346294 6 Li pz + 9 -3.329514 1 Li pz 66 3.339554 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.032916D-01 - MO Center= -1.4D-02, 1.5D-01, -8.3D-03, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 3.045118D-01 + MO Center= -1.1D-02, 1.5D-01, -1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.010188 1 Li s 73 -5.467906 5 Li s - 131 -5.482824 7 Li s 102 4.619851 6 Li s - 123 4.151716 7 Li s 65 4.128995 5 Li s - 8 -3.226744 1 Li py 96 -3.226145 6 Li py - 126 -2.796943 7 Li pz 66 -2.734101 5 Li px + 14 6.142610 1 Li s 73 -5.687843 5 Li s + 131 -5.446474 7 Li s 102 4.650545 6 Li s + 65 4.246391 5 Li s 123 4.204827 7 Li s + 8 -3.251207 1 Li py 96 -3.258753 6 Li py + 69 3.040040 5 Li s 127 3.029267 7 Li s - Vector 75 Occ=0.000000D+00 E= 3.174538D-01 - MO Center= 2.4D-02, 1.9D-01, 2.6D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.165609D-01 + MO Center= 2.5D-02, 2.0D-01, 2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.613359 6 Li s 14 18.075847 1 Li s - 94 4.099981 6 Li s 6 -3.812287 1 Li s - 43 -3.421612 3 H s 150 3.338258 8 H s - 95 -3.097039 6 Li px 97 -3.038914 6 Li pz - 7 -3.010661 1 Li px 9 -2.965719 1 Li pz + 102 -18.596719 6 Li s 14 18.032129 1 Li s + 94 4.077280 6 Li s 6 -3.777031 1 Li s + 43 -3.387633 3 H s 150 3.320625 8 H s + 95 -3.148744 6 Li px 97 -3.082603 6 Li pz + 7 -3.043282 1 Li px 9 -2.992084 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.396033D-01 - MO Center= 5.5D-03, -1.5D-02, 8.4D-03, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.408136D-01 + MO Center= 1.5D-03, -1.9D-02, 4.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.350730 6 Li s 102 10.086471 6 Li s - 10 9.596140 1 Li s 14 -8.889187 1 Li s - 149 4.504401 8 H s 42 -3.668637 3 H s - 96 -2.492485 6 Li py 8 2.173493 1 Li py - 11 2.106686 1 Li px 99 2.083580 6 Li px + 98 -10.020797 6 Li s 10 9.508765 1 Li s + 102 9.152378 6 Li s 14 -8.170429 1 Li s + 149 4.384225 8 H s 42 -3.681755 3 H s + 96 -2.284856 6 Li py 11 2.046856 1 Li px + 8 2.020437 1 Li py 13 2.014685 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.477500D-01 - MO Center= 1.6D-03, 8.0D-01, -3.2D-03, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.502427D-01 + MO Center= 7.2D-03, 7.0D-01, -3.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.266087 7 Li s 69 7.179422 5 Li s - 14 6.888081 1 Li s 43 -5.809883 3 H s - 131 -5.604519 7 Li s 73 -5.553738 5 Li s - 150 -5.477531 8 H s 10 -5.286649 1 Li s - 102 4.456666 6 Li s 42 3.029190 3 H s + 14 7.418396 1 Li s 127 6.745348 7 Li s + 69 6.631905 5 Li s 131 -6.500073 7 Li s + 73 -6.378388 5 Li s 102 5.710424 6 Li s + 43 -5.544320 3 H s 150 -5.304357 8 H s + 10 -4.799061 1 Li s 42 3.174091 3 H s - Vector 78 Occ=0.000000D+00 E= 3.562903D-01 - MO Center= 8.3D-02, 3.9D-01, -7.1D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.555020D-01 + MO Center= 3.0D-02, 7.0D-01, -3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.863047 6 Li s 14 7.725390 1 Li s - 73 -7.593941 5 Li s 131 -7.199559 7 Li s - 127 -6.935175 7 Li s 69 -6.666165 5 Li s - 43 6.127359 3 H s 150 5.501787 8 H s - 42 4.744984 3 H s 149 4.479960 8 H s + 32 7.090313 2 H s 52 -7.043424 4 H s + 67 -3.760629 5 Li py 73 -3.566699 5 Li s + 125 3.505040 7 Li py 123 -3.177961 7 Li s + 65 3.014750 5 Li s 131 2.958715 7 Li s + 127 -1.645600 7 Li s 84 1.449909 5 Li dxy - Vector 79 Occ=0.000000D+00 E= 3.571336D-01 - MO Center= -1.5D-01, 7.0D-01, 2.1D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.580694D-01 + MO Center= -4.6D-02, 4.0D-01, 5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.699874 2 H s 52 -6.631007 4 H s - 125 3.694892 7 Li py 67 -3.188064 5 Li py - 65 2.765580 5 Li s 123 -2.508651 7 Li s - 131 2.001308 7 Li s 69 1.607056 5 Li s - 7 1.442958 1 Li px 9 -1.390542 1 Li pz + 102 7.700548 6 Li s 14 7.541923 1 Li s + 73 -7.239231 5 Li s 131 -7.206286 7 Li s + 127 -6.979627 7 Li s 69 -6.933066 5 Li s + 43 6.552519 3 H s 150 6.003138 8 H s + 42 4.713222 3 H s 149 4.517379 8 H s - Vector 80 Occ=0.000000D+00 E= 3.579100D-01 - MO Center= 3.2D-02, -3.2D-01, 5.6D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.624068D-01 + MO Center= -2.1D-02, -3.5D-01, -3.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.064004 6 Li pz 9 -2.892561 1 Li pz - 95 -2.870808 6 Li px 7 2.825464 1 Li px - 124 -2.216908 7 Li px 66 2.023994 5 Li px - 68 1.802394 5 Li pz 126 -1.788902 7 Li pz - 101 -1.779062 6 Li pz 13 1.752116 1 Li pz + 97 2.794589 6 Li pz 7 2.717698 1 Li px + 9 -2.731180 1 Li pz 95 -2.640482 6 Li px + 124 -1.988377 7 Li px 66 1.829133 5 Li px + 126 -1.747459 7 Li pz 68 1.710231 5 Li pz + 13 1.688021 1 Li pz 101 -1.688438 6 Li pz - Vector 81 Occ=0.000000D+00 E= 3.683506D-01 - MO Center= 1.6D-02, -4.7D-01, 2.2D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.719303D-01 + MO Center= 1.2D-02, -5.0D-01, -2.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.156465 6 Li s 14 10.515003 1 Li s - 8 -3.860409 1 Li py 96 3.869674 6 Li py - 12 2.388865 1 Li py 124 -2.292894 7 Li px - 68 -2.281257 5 Li pz 100 -2.271711 6 Li py - 66 -2.253030 5 Li px 126 -2.152718 7 Li pz + 102 -10.786878 6 Li s 14 10.272317 1 Li s + 8 -3.794678 1 Li py 96 3.786157 6 Li py + 12 2.304692 1 Li py 124 -2.232045 7 Li px + 66 -2.210200 5 Li px 68 -2.193989 5 Li pz + 100 -2.194845 6 Li py 126 -2.079693 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.745827D-01 - MO Center= 1.3D-02, -3.6D-01, -1.1D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.758887D-01 + MO Center= 1.4D-02, -3.2D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.354482 7 Li s 73 8.296763 5 Li s - 69 -4.854911 5 Li s 127 4.759761 7 Li s - 65 -3.055539 5 Li s 123 3.035314 7 Li s - 32 -1.833882 2 H s 52 1.824361 4 H s - 126 -1.806855 7 Li pz 66 1.767818 5 Li px + 131 -7.991250 7 Li s 73 7.911341 5 Li s + 69 -4.712118 5 Li s 127 4.617723 7 Li s + 65 -2.877043 5 Li s 123 2.851305 7 Li s + 126 -1.819772 7 Li pz 68 -1.790863 5 Li pz + 66 1.748092 5 Li px 124 1.655159 7 Li px - Vector 83 Occ=0.000000D+00 E= 3.949168D-01 - MO Center= -1.4D-02, -1.1D-01, -1.8D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.976685D-01 + MO Center= -8.0D-03, -8.2D-02, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.320139 1 Li s 102 7.351283 6 Li s - 73 -7.032814 5 Li s 131 -6.961538 7 Li s - 98 -4.725760 6 Li s 10 -4.480764 1 Li s - 69 3.712620 5 Li s 127 3.702571 7 Li s - 94 -2.925750 6 Li s 6 -2.847595 1 Li s + 102 5.483083 6 Li s 14 5.302117 1 Li s + 73 -5.123875 5 Li s 131 -5.028022 7 Li s + 69 3.915566 5 Li s 98 -3.908748 6 Li s + 127 3.888974 7 Li s 10 -3.750849 1 Li s + 94 -2.762041 6 Li s 6 -2.699296 1 Li s - Vector 84 Occ=0.000000D+00 E= 4.060610D-01 - MO Center= -3.2D-02, -6.9D-01, -8.0D-03, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 4.108376D-01 + MO Center= -4.3D-02, -7.6D-01, -3.8D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.174664 1 Li s 33 5.192167 2 H s - 53 5.108283 4 H s 73 -4.678625 5 Li s - 131 -4.500413 7 Li s 102 3.933847 6 Li s - 32 -3.340362 2 H s 52 -3.034629 4 H s - 98 -2.236417 6 Li s 42 2.177319 3 H s + 14 5.880268 1 Li s 73 -5.328701 5 Li s + 131 -4.980729 7 Li s 33 4.874500 2 H s + 53 4.684399 4 H s 102 4.484552 6 Li s + 32 -4.008948 2 H s 52 -3.497172 4 H s + 98 -3.209189 6 Li s 10 -2.259450 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.139521D-01 - MO Center= 1.3D-02, -2.7D-01, -1.8D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.157733D-01 + MO Center= 2.6D-02, -1.7D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.023940 4 H s 32 6.871892 2 H s - 131 -6.882576 7 Li s 73 6.629244 5 Li s - 53 2.765915 4 H s 69 -2.596522 5 Li s - 33 -2.545625 2 H s 127 2.545508 7 Li s - 7 2.262450 1 Li px 9 -2.241405 1 Li pz + 52 -6.148530 4 H s 131 -6.150013 7 Li s + 32 5.815417 2 H s 73 5.684507 5 Li s + 53 3.077414 4 H s 33 -2.692676 2 H s + 7 2.343186 1 Li px 95 2.232102 6 Li px + 127 2.124776 7 Li s 9 -2.096651 1 Li pz - Vector 86 Occ=0.000000D+00 E= 4.168514D-01 - MO Center= 3.4D-03, -4.7D-01, 9.4D-04, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 4.164482D-01 + MO Center= -2.7D-03, -4.5D-01, -2.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.690736 6 Li s 14 12.551522 1 Li s - 98 -10.519761 6 Li s 10 10.455567 1 Li s - 11 2.323042 1 Li px 13 2.312116 1 Li pz - 99 2.289945 6 Li px 101 2.259271 6 Li pz - 117 1.864564 6 Li dzz 112 1.841012 6 Li dxx + 102 -12.002874 6 Li s 14 11.739393 1 Li s + 10 10.161356 1 Li s 98 -10.120493 6 Li s + 13 2.337894 1 Li pz 101 2.260588 6 Li pz + 11 2.212170 1 Li px 99 2.157638 6 Li px + 117 1.921934 6 Li dzz 29 -1.876157 1 Li dzz - Vector 87 Occ=0.000000D+00 E= 4.238006D-01 - MO Center= 1.6D-02, 3.0D-01, -2.0D-02, r^2= 9.5D+00 + Vector 87 Occ=0.000000D+00 E= 4.238459D-01 + MO Center= 1.9D-02, 3.3D-01, -2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.803436 5 Li px 68 1.745825 5 Li pz - 124 -1.729279 7 Li px 126 -1.728336 7 Li pz - 28 -1.219027 1 Li dyz 87 -1.216223 5 Li dyz - 142 1.211896 7 Li dxy 116 1.204722 6 Li dyz - 25 1.198493 1 Li dxy 113 -1.189234 6 Li dxy + 66 1.856512 5 Li px 68 1.791574 5 Li pz + 124 -1.763118 7 Li px 126 -1.763163 7 Li pz + 116 1.287291 6 Li dyz 87 -1.273409 5 Li dyz + 113 -1.273916 6 Li dxy 142 1.267855 7 Li dxy + 28 -1.255507 1 Li dyz 25 1.233287 1 Li dxy - Vector 88 Occ=0.000000D+00 E= 4.383462D-01 - MO Center= 3.2D-02, -2.7D-02, -3.7D-02, r^2= 9.0D+00 + Vector 88 Occ=0.000000D+00 E= 4.375197D-01 + MO Center= 2.3D-02, 2.2D-01, 6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.874581 4 H s 32 4.791938 2 H s - 67 -2.961787 5 Li py 33 2.904881 2 H s - 125 2.797745 7 Li py 53 -2.734261 4 H s - 86 2.281673 5 Li dyy 131 2.192448 7 Li s - 144 -2.140598 7 Li dyy 73 -2.079595 5 Li s + 149 -5.685550 8 H s 42 5.514830 3 H s + 10 3.434590 1 Li s 98 -2.409358 6 Li s + 126 2.010429 7 Li pz 66 1.970717 5 Li px + 124 1.906172 7 Li px 68 1.845441 5 Li pz + 6 1.828824 1 Li s 94 -1.667243 6 Li s - Vector 89 Occ=0.000000D+00 E= 4.392305D-01 - MO Center= 7.4D-02, 2.2D-01, 1.6D-01, r^2= 8.9D+00 + Vector 89 Occ=0.000000D+00 E= 4.440084D-01 + MO Center= -1.5D-02, 3.7D-01, -4.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 5.602462 8 H s 42 -5.223968 3 H s - 10 -4.983060 1 Li s 127 2.939982 7 Li s - 69 2.761820 5 Li s 6 -2.051244 1 Li s - 150 -1.985149 8 H s 66 -1.955655 5 Li px - 102 1.948848 6 Li s 126 -1.895656 7 Li pz + 69 8.769118 5 Li s 127 8.804236 7 Li s + 98 -4.993713 6 Li s 10 -4.767232 1 Li s + 43 -4.414314 3 H s 150 -4.263706 8 H s + 123 1.961930 7 Li s 65 1.913066 5 Li s + 130 -1.868427 7 Li pz 70 -1.838188 5 Li px - Vector 90 Occ=0.000000D+00 E= 4.413700D-01 - MO Center= -1.2D-01, 2.4D-01, -9.4D-02, r^2= 9.5D+00 + Vector 90 Occ=0.000000D+00 E= 4.474508D-01 + MO Center= -2.1D-02, -1.4D-01, 1.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 8.866320 7 Li s 69 8.785824 5 Li s - 98 -5.937418 6 Li s 43 -4.404912 3 H s - 10 -4.113712 1 Li s 150 -3.918057 8 H s - 42 2.095142 3 H s 65 1.948538 5 Li s - 123 1.926182 7 Li s 130 -1.875709 7 Li pz + 32 6.500378 2 H s 52 -6.490501 4 H s + 125 2.951968 7 Li py 67 -2.896622 5 Li py + 53 -2.687959 4 H s 33 2.654801 2 H s + 144 -2.306647 7 Li dyy 73 -2.266613 5 Li s + 86 2.231717 5 Li dyy 131 2.142810 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.622092D-01 - MO Center= -1.1D-02, -3.8D-01, -9.7D-03, r^2= 9.5D+00 + Vector 91 Occ=0.000000D+00 E= 4.649334D-01 + MO Center= -8.2D-03, -3.9D-01, -6.1D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.347894 6 Li s 14 4.270238 1 Li s - 73 -4.220232 5 Li s 131 -4.193158 7 Li s - 33 3.150735 2 H s 53 3.137243 4 H s - 42 2.484857 3 H s 149 2.275403 8 H s - 32 -2.146919 2 H s 52 -2.134277 4 H s + 14 4.269686 1 Li s 102 4.261138 6 Li s + 73 -4.170627 5 Li s 131 -4.137432 7 Li s + 33 3.508510 2 H s 53 3.491761 4 H s + 32 -2.839124 2 H s 52 -2.827326 4 H s + 42 2.533120 3 H s 149 2.388284 8 H s - Vector 92 Occ=0.000000D+00 E= 4.741831D-01 - MO Center= -5.8D-02, -4.0D-01, -6.8D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.698946D-01 + MO Center= -4.7D-02, -4.1D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.912012 1 Li pz 7 3.867109 1 Li px - 97 3.661817 6 Li pz 95 -3.586041 6 Li px - 25 2.424046 1 Li dxy 28 -2.407100 1 Li dyz - 116 2.367021 6 Li dyz 113 -2.287675 6 Li dxy - 66 1.991804 5 Li px 126 -1.911176 7 Li pz + 9 -3.753093 1 Li pz 7 3.720408 1 Li px + 97 3.573535 6 Li pz 95 -3.507141 6 Li px + 25 2.355531 1 Li dxy 28 -2.327938 1 Li dyz + 116 2.324322 6 Li dyz 113 -2.261267 6 Li dxy + 66 1.923347 5 Li px 24 1.811980 1 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.841782D-01 - MO Center= 4.9D-02, -3.3D-01, 3.9D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.801580D-01 + MO Center= 3.9D-02, -2.9D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.392672 7 Li s 73 3.371871 5 Li s - 69 -3.075212 5 Li s 127 3.027573 7 Li s - 67 -2.990097 5 Li py 125 2.955302 7 Li py - 97 2.796866 6 Li pz 95 -2.721074 6 Li px - 9 2.366000 1 Li pz 116 2.369128 6 Li dyz + 131 -4.153531 7 Li s 73 4.120028 5 Li s + 69 -3.261967 5 Li s 127 3.201372 7 Li s + 67 -3.074509 5 Li py 125 3.035706 7 Li py + 97 2.461082 6 Li pz 95 -2.398307 6 Li px + 116 2.282051 6 Li dyz 9 2.109252 1 Li pz - Vector 94 Occ=0.000000D+00 E= 4.869579D-01 - MO Center= -3.9D-02, -1.9D-01, -1.8D-02, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.840288D-01 + MO Center= -2.9D-02, -1.1D-01, -8.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.899554 6 Li s 14 -4.764930 1 Li s - 8 4.385492 1 Li py 96 -4.379424 6 Li py - 98 4.352172 6 Li s 10 -4.078425 1 Li s - 43 4.026517 3 H s 150 -3.932227 8 H s - 115 -2.509719 6 Li dyy 27 2.429414 1 Li dyy + 8 4.188649 1 Li py 96 -4.197239 6 Li py + 43 4.047017 3 H s 98 3.998750 6 Li s + 150 -3.884523 8 H s 10 -3.704862 1 Li s + 102 3.369456 6 Li s 14 -3.297014 1 Li s + 115 -2.458645 6 Li dyy 27 2.357550 1 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.914103D-01 - MO Center= 1.4D-02, 9.4D-02, 1.8D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.971833D-01 + MO Center= 6.7D-03, 1.5D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.264142 3 H s 149 6.071942 8 H s - 32 3.754305 2 H s 52 3.736895 4 H s - 33 -2.957545 2 H s 53 -2.952227 4 H s - 125 -2.381098 7 Li py 67 -2.336873 5 Li py - 68 -2.315941 5 Li pz 126 2.286739 7 Li pz + 42 6.500242 3 H s 149 6.261801 8 H s + 32 3.460511 2 H s 52 3.437497 4 H s + 33 -2.656165 2 H s 53 -2.649897 4 H s + 125 -2.564901 7 Li py 67 -2.524886 5 Li py + 68 -2.292933 5 Li pz 124 -2.248257 7 Li px - Vector 96 Occ=0.000000D+00 E= 5.500489D-01 - MO Center= 7.7D-02, 4.4D-01, 8.0D-02, r^2= 8.2D+00 + Vector 96 Occ=0.000000D+00 E= 5.448169D-01 + MO Center= 3.0D-02, 3.7D-01, 3.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.505345 3 H s 149 -4.994690 8 H s - 94 4.876183 6 Li s 150 4.338145 8 H s - 6 -4.008222 1 Li s 43 -3.810920 3 H s - 95 -3.476971 6 Li px 97 -3.415564 6 Li pz - 14 -3.211380 1 Li s 7 -2.799654 1 Li px + 42 5.169644 3 H s 149 -5.014503 8 H s + 94 4.450658 6 Li s 6 -4.271153 1 Li s + 150 3.842252 8 H s 43 -3.751967 3 H s + 14 -3.249270 1 Li s 95 -3.231703 6 Li px + 97 -3.181193 6 Li pz 7 -3.051858 1 Li px + + Vector 97 Occ=0.000000D+00 E= 5.552862D-01 + MO Center= -8.0D-03, 1.2D-01, -4.6D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.659791 6 Li s 73 -7.250717 5 Li s + 131 -7.273263 7 Li s 14 6.783255 1 Li s + 123 5.085791 7 Li s 65 5.027049 5 Li s + 126 -4.865523 7 Li pz 68 4.840203 5 Li pz + 96 -4.834380 6 Li py 124 4.785833 7 Li px + + Vector 98 Occ=0.000000D+00 E= 6.067633D-01 + MO Center= -3.3D-02, -6.8D-01, -3.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.013458 1 Li s 102 -29.609543 6 Li s + 6 -7.714515 1 Li s 94 7.580812 6 Li s + 7 -7.058279 1 Li px 9 -6.951843 1 Li pz + 95 -6.799816 6 Li px 97 -6.668273 6 Li pz + 26 -3.636774 1 Li dxz 98 -3.587328 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.215221D-01 + MO Center= 9.4D-03, 5.9D-01, 1.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.968896 7 Li s 73 14.856847 5 Li s + 126 -4.932900 7 Li pz 66 4.818590 5 Li px + 68 -4.743720 5 Li pz 124 4.674154 7 Li px + 67 4.347256 5 Li py 125 -4.327353 7 Li py + 85 3.265067 5 Li dxz 143 -3.278519 7 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.812033D-01 + MO Center= 1.8D-02, 3.0D-01, 2.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.512950 6 Li s 73 -5.791014 5 Li s + 131 -5.765872 7 Li s 14 5.432479 1 Li s + 123 4.329365 7 Li s 65 4.306472 5 Li s + 32 3.416785 2 H s 52 3.385105 4 H s + 42 -2.970232 3 H s 149 -2.803978 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.699287D-01 + MO Center= 1.4D-02, 3.1D-01, 8.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.165844 2 H s 52 -2.165473 4 H s + 67 -1.687061 5 Li py 125 1.684277 7 Li py + 33 -1.346630 2 H s 53 1.349319 4 H s + 86 1.198449 5 Li dyy 144 -1.188570 7 Li dyy + 145 -1.060651 7 Li dyz 84 1.015670 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.753845D-01 + MO Center= 4.6D-01, -1.5D-01, -4.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.267680 6 Li s 14 3.134364 1 Li s + 10 -1.719721 1 Li s 98 1.673385 6 Li s + 149 -1.153691 8 H s 95 -1.094574 6 Li px + 96 1.086685 6 Li py 8 -1.041122 1 Li py + 42 1.012452 3 H s 9 -0.968918 1 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.757839D-01 + MO Center= -4.5D-01, -1.9D-01, 4.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.554978 6 Li s 14 3.410367 1 Li s + 10 -1.868714 1 Li s 98 1.840041 6 Li s + 149 -1.249512 8 H s 96 1.189131 6 Li py + 8 -1.136269 1 Li py 42 1.124060 3 H s + 97 -1.034435 6 Li pz 115 1.033556 6 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.892332D-01 + MO Center= -3.5D-03, -4.5D-01, -1.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -5.570353 4 H s 32 5.467274 2 H s + 67 -1.516666 5 Li py 125 1.490057 7 Li py + 53 1.403627 4 H s 33 -1.375687 2 H s + 29 -0.893444 1 Li dzz 112 -0.891883 6 Li dxx + 97 -0.875492 6 Li pz 9 -0.860218 1 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.972273D-01 + MO Center= -3.1D-03, 1.3D-01, 2.3D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.876098 5 Li s 127 4.855395 7 Li s + 6 -3.213922 1 Li s 94 -3.153567 6 Li s + 98 -2.954176 6 Li s 10 -2.776439 1 Li s + 32 2.446002 2 H s 43 -2.307525 3 H s + 52 2.224548 4 H s 150 -2.057217 8 H s + + Vector 106 Occ=0.000000D+00 E= 9.271580D-01 + MO Center= 3.5D-03, 2.6D-01, 4.6D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.803106 1 Li px 9 -0.798945 1 Li pz + 29 -0.801743 1 Li dzz 24 0.796422 1 Li dxx + 117 -0.784025 6 Li dzz 97 0.767295 6 Li pz + 112 0.763779 6 Li dxx 95 -0.740872 6 Li px + 156 -0.528932 8 H pz 49 0.523610 3 H pz + + Vector 107 Occ=0.000000D+00 E= 9.777064D-01 + MO Center= 3.4D-03, 4.2D-01, 1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.541372 6 Li s 6 3.497676 1 Li s + 94 3.256758 6 Li s 149 3.100234 8 H s + 73 -2.912436 5 Li s 131 -2.881074 7 Li s + 42 2.761815 3 H s 14 2.512321 1 Li s + 33 1.567834 2 H s 53 1.521275 4 H s + + Vector 108 Occ=0.000000D+00 E= 1.006977D+00 + MO Center= -3.3D-03, 2.5D-01, 6.1D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.287423 4 H s 32 3.196468 2 H s + 65 2.804482 5 Li s 123 -2.799034 7 Li s + 53 1.542235 4 H s 33 -1.382663 2 H s + 143 1.382281 7 Li dxz 85 -1.354745 5 Li dxz + 127 -1.161599 7 Li s 69 0.937753 5 Li s + + Vector 109 Occ=0.000000D+00 E= 1.011295D+00 + MO Center= -1.7D-02, 2.0D-01, -1.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.712065 1 Li s 102 -8.876029 6 Li s + 42 3.341691 3 H s 69 2.058078 5 Li s + 127 2.034893 7 Li s 6 -1.980842 1 Li s + 43 -1.928157 3 H s 98 -1.767576 6 Li s + 7 -1.562351 1 Li px 9 -1.558697 1 Li pz + + Vector 110 Occ=0.000000D+00 E= 1.014295D+00 + MO Center= 3.7D-02, 8.2D-02, 3.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -8.949342 6 Li s 14 8.363548 1 Li s + 149 -3.047785 8 H s 69 -2.279791 5 Li s + 94 2.281395 6 Li s 127 -2.200208 7 Li s + 150 1.784837 8 H s 10 1.697141 1 Li s + 95 -1.491829 6 Li px 96 1.466625 6 Li py + + Vector 111 Occ=0.000000D+00 E= 1.087155D+00 + MO Center= -8.9D-03, -3.5D-01, -1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.530064 5 Li s 123 2.515721 7 Li s + 69 1.090056 5 Li s 127 1.082462 7 Li s + 108 -0.999387 6 Li dxz 20 -0.984652 1 Li dxz + 83 -0.842497 5 Li dxx 146 -0.838257 7 Li dzz + 88 -0.823166 5 Li dzz 141 -0.827230 7 Li dxx + + Vector 112 Occ=0.000000D+00 E= 1.130303D+00 + MO Center= -1.1D-02, -4.2D-01, -2.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.765186 1 Li dyz 19 0.748993 1 Li dxy + 110 0.748704 6 Li dyz 107 -0.744485 6 Li dxy + 28 0.587042 1 Li dyz 116 -0.588592 6 Li dyz + 25 -0.567074 1 Li dxy 113 0.565260 6 Li dxy + 136 -0.557061 7 Li dxy 81 0.547189 5 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.138125D+00 + MO Center= -2.4D-02, -1.0D-02, -2.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.710012 5 Li s 123 -4.691747 7 Li s + 32 4.411897 2 H s 52 4.396124 4 H s + 42 2.769324 3 H s 149 2.601181 8 H s + 127 2.089396 7 Li s 69 2.068780 5 Li s + 10 -1.770114 1 Li s 98 -1.687458 6 Li s + + Vector 114 Occ=0.000000D+00 E= 1.168259D+00 + MO Center= 3.0D-02, 3.9D-01, 1.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.328314 1 Li s 94 -2.238993 6 Li s + 98 -1.888597 6 Li s 10 1.835820 1 Li s + 149 1.309132 8 H s 102 -1.289431 6 Li s + 14 1.220144 1 Li s 42 -1.167550 3 H s + 43 -1.066235 3 H s 150 1.036447 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.203154D+00 + MO Center= 9.9D-02, 3.1D-02, -2.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.869827 5 Li s 14 -3.566947 1 Li s + 6 3.525262 1 Li s 94 3.229619 6 Li s + 102 -3.152260 6 Li s 131 2.746197 7 Li s + 98 2.298454 6 Li s 65 -2.272989 5 Li s + 33 -2.051378 2 H s 149 -1.859710 8 H s + + Vector 116 Occ=0.000000D+00 E= 1.204103D+00 + MO Center= -5.8D-02, 4.4D-02, 4.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.603243 7 Li s 65 5.241061 5 Li s + 131 2.750847 7 Li s 127 -2.410655 7 Li s + 69 2.095219 5 Li s 141 1.781372 7 Li dxx + 146 1.692365 7 Li dzz 83 -1.625461 5 Li dxx + 53 -1.585316 4 H s 88 -1.566463 5 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.214427D+00 + MO Center= -3.1D-02, 5.6D-01, -3.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.060274 8 H s 102 -2.030140 6 Li s + 10 2.002058 1 Li s 41 -1.964457 3 H s + 42 -1.409761 3 H s 98 -1.354678 6 Li s + 94 1.334708 6 Li s 47 -1.001509 3 H px + 49 -0.991848 3 H pz 43 -0.969244 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.227087D+00 + MO Center= -5.3D-03, 3.8D-01, 1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.678502 7 Li s 73 2.599865 5 Li s + 52 -1.793399 4 H s 32 1.729106 2 H s + 123 1.607943 7 Li s 65 -1.583417 5 Li s + 126 -1.386535 7 Li pz 66 1.361148 5 Li px + 68 -1.366150 5 Li pz 124 1.336874 7 Li px + + Vector 119 Occ=0.000000D+00 E= 1.258002D+00 + MO Center= 1.6D-03, -6.3D-01, -1.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.582753 6 Li s 6 5.457412 1 Li s + 10 4.043163 1 Li s 98 -4.021225 6 Li s + 96 -1.476988 6 Li py 8 1.385597 1 Li py + 25 1.127096 1 Li dxy 112 1.129128 6 Li dxx + 116 1.126744 6 Li dyz 117 1.122246 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.266452D+00 + MO Center= 1.0D-02, 6.2D-01, 2.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.720145 7 Li s 69 5.681936 5 Li s + 14 4.062976 1 Li s 131 -3.983740 7 Li s + 73 -3.959606 5 Li s 102 3.920118 6 Li s + 123 3.858263 7 Li s 65 3.828579 5 Li s + 98 -3.529867 6 Li s 43 -3.510160 3 H s + + Vector 121 Occ=0.000000D+00 E= 1.271242D+00 + MO Center= 7.1D-03, -5.3D-02, 9.3D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.366633 1 Li pz 97 1.347334 6 Li pz + 95 -1.337971 6 Li px 7 1.286849 1 Li px + 113 -1.159554 6 Li dxy 116 1.157296 6 Li dyz + 28 -1.129485 1 Li dyz 25 1.065645 1 Li dxy + 142 0.970071 7 Li dxy 87 -0.945898 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.337185D+00 + MO Center= -1.4D-03, -4.4D-01, -2.7D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.825058 2 H s 53 2.817548 4 H s + 32 -2.510115 2 H s 52 -2.506594 4 H s + 94 1.878798 6 Li s 6 1.845793 1 Li s + 42 -1.276270 3 H s 149 -1.230284 8 H s + 7 0.909260 1 Li px 96 0.910708 6 Li py + + Vector 123 Occ=0.000000D+00 E= 1.360448D+00 + MO Center= -1.2D-02, -3.9D-01, -1.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.305929 1 Li s 94 -2.312043 6 Li s + 14 -1.834985 1 Li s 102 1.814963 6 Li s + 10 0.929519 1 Li s 98 -0.909391 6 Li s + 148 0.800801 8 H s 41 -0.789251 3 H s + 8 0.660659 1 Li py 96 -0.661423 6 Li py + + Vector 124 Occ=0.000000D+00 E= 1.368043D+00 + MO Center= -1.1D-02, -6.3D-01, -5.7D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.686548 1 Li dzz 106 0.685822 6 Li dxx + 18 0.678886 1 Li dxx 111 -0.671766 6 Li dzz + 37 -0.551093 2 H px 57 0.546005 4 H px + 39 -0.534258 2 H pz 59 0.529919 4 H pz + 9 -0.344889 1 Li pz 7 0.342546 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.385179D+00 + MO Center= -9.2D-03, -2.2D-01, -1.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.137659 7 Li s 65 2.120371 5 Li s + 33 -1.092318 2 H s 53 1.085851 4 H s + 73 1.034948 5 Li s 131 -1.024061 7 Li s + 69 -1.017380 5 Li s 127 1.014280 7 Li s + 38 0.725978 2 H py 58 -0.729524 4 H py + + Vector 126 Occ=0.000000D+00 E= 1.399253D+00 + MO Center= -1.7D-02, -9.3D-01, -2.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.818624 1 Li s 94 -6.837383 6 Li s + 115 2.267058 6 Li dyy 27 -2.243266 1 Li dyy + 98 -2.111169 6 Li s 10 2.071830 1 Li s + 114 -1.757365 6 Li dxz 26 1.717578 1 Li dxz + 95 1.402141 6 Li px 97 1.404662 6 Li pz + + Vector 127 Occ=0.000000D+00 E= 1.418142D+00 + MO Center= -5.1D-03, 6.9D-02, 6.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -2.039854 5 Li s 123 -2.047489 7 Li s + 6 2.027074 1 Li s 94 1.853876 6 Li s + 14 -1.147130 1 Li s 131 1.093568 7 Li s + 73 1.054513 5 Li s 102 -1.005910 6 Li s + 32 -0.798828 2 H s 52 -0.789599 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.452714D+00 + MO Center= 4.4D-02, 7.7D-01, 5.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.728369 8 H pz 47 0.711840 3 H px + 49 -0.709400 3 H pz 154 -0.703768 8 H px + 135 -0.663127 7 Li dxx 82 0.652519 5 Li dzz + 73 -0.566019 5 Li s 131 0.559954 7 Li s + 77 -0.551580 5 Li dxx 140 0.546294 7 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.470727D+00 + MO Center= -3.6D-02, -6.7D-01, -4.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.644234 5 Li s 131 -5.650490 7 Li s + 65 2.971183 5 Li s 123 -2.977585 7 Li s + 33 -1.734805 2 H s 53 1.736145 4 H s + 86 -1.731917 5 Li dyy 144 1.726932 7 Li dyy + 146 1.563049 7 Li dzz 83 -1.550330 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.518667D+00 + MO Center= -8.9D-03, -2.6D-01, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.223323 6 Li s 6 4.173805 1 Li s + 65 3.215783 5 Li s 123 3.166418 7 Li s + 14 -2.650961 1 Li s 102 -2.578546 6 Li s + 73 2.563043 5 Li s 131 2.520361 7 Li s + 69 -2.145736 5 Li s 127 -2.151135 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.575440D+00 + MO Center= 3.1D-02, 1.1D+00, 3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.391402 6 Li s 14 6.266041 1 Li s + 41 -5.124909 3 H s 148 5.107390 8 H s + 43 2.885074 3 H s 150 -2.786187 8 H s + 154 -2.667556 8 H px 47 -2.641391 3 H px + 156 -2.630715 8 H pz 49 -2.612009 3 H pz + + Vector 132 Occ=0.000000D+00 E= 1.588181D+00 + MO Center= 9.1D-03, 8.2D-01, 1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.703539 5 Li s 131 -2.695267 7 Li s + 123 -2.308847 7 Li s 65 2.236159 5 Li s + 144 1.357996 7 Li dyy 86 -1.332382 5 Li dyy + 146 1.205710 7 Li dzz 141 1.185280 7 Li dxx + 83 -1.168936 5 Li dxx 88 -1.162508 5 Li dzz + + Vector 133 Occ=0.000000D+00 E= 1.616651D+00 + MO Center= -4.8D-03, 1.1D-02, -9.3D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.521212 1 Li s 94 12.370500 6 Li s + 65 11.646481 5 Li s 123 11.618586 7 Li s + 24 -4.669683 1 Li dxx 29 -4.661933 1 Li dzz + 86 -4.635597 5 Li dyy 144 -4.623977 7 Li dyy + 112 -4.598485 6 Li dxx 117 -4.581160 6 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.679069D+00 + MO Center= 1.5D-02, 7.1D-01, 6.8D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.631954 5 Li s 123 -15.575231 7 Li s + 86 -6.427217 5 Li dyy 144 6.395830 7 Li dyy + 83 -6.205010 5 Li dxx 88 -6.189957 5 Li dzz + 146 6.196320 7 Li dzz 141 6.151656 7 Li dxx + 73 3.711696 5 Li s 131 -3.719142 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.736172D+00 + MO Center= 1.2D-02, -2.6D-01, 2.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.763904 6 Li s 6 12.314476 1 Li s + 123 -8.819634 7 Li s 65 -8.711025 5 Li s + 115 -5.640743 6 Li dyy 112 -5.423869 6 Li dxx + 117 -5.418927 6 Li dzz 27 -5.373106 1 Li dyy + 24 -5.228323 1 Li dxx 29 -5.235623 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.748782D+00 + MO Center= -4.1D-02, -1.1D+00, -4.4D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.414699 1 Li s 102 -18.302012 6 Li s + 6 13.323441 1 Li s 94 -13.016549 6 Li s + 24 -6.720962 1 Li dxx 29 -6.701332 1 Li dzz + 112 6.559597 6 Li dxx 117 6.534694 6 Li dzz + 27 -6.087696 1 Li dyy 115 5.974752 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.538495D+00 + MO Center= 2.3D-02, -4.1D-01, -3.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.549510 4 H s 32 2.423595 2 H s + 51 -2.031323 4 H s 31 -1.946594 2 H s + 102 -1.500704 6 Li s 131 1.485173 7 Li s + 14 -1.411203 1 Li s 73 1.396016 5 Li s + 53 -1.237981 4 H s 33 -1.196742 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.573660D+00 + MO Center= -4.4D-02, -7.5D-01, 1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.201119 2 H s 52 -3.105692 4 H s + 31 -2.269889 2 H s 51 2.194444 4 H s + 73 1.801639 5 Li s 131 -1.765000 7 Li s + 30 1.199806 2 H s 50 -1.158884 4 H s + 33 -1.065960 2 H s 53 1.021448 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.688857D+00 + MO Center= 4.5D-02, 1.3D+00, 5.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.456427 8 H s 41 4.366524 3 H s + 149 2.787122 8 H s 42 -2.694250 3 H s + 6 -1.856867 1 Li s 94 1.820851 6 Li s + 150 -1.403610 8 H s 43 1.336395 3 H s + 147 1.201401 8 H s 40 -1.134943 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.769723D+00 + MO Center= 1.0D-02, 9.0D-01, 1.6D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.985754 3 H s 102 1.868324 6 Li s + 14 1.808779 1 Li s 73 -1.759901 5 Li s + 131 -1.764712 7 Li s 149 -1.733639 8 H s + 41 1.614973 3 H s 148 1.304428 8 H s + 40 -1.034967 3 H s 31 1.010632 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.498530D+00 + MO Center= 7.5D-02, -8.3D-01, -1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.787534 1 Li s 94 -1.790178 6 Li s + 98 1.018396 6 Li s 10 -0.996315 1 Li s + 102 0.818784 6 Li s 14 -0.790157 1 Li s + 54 -0.693476 4 H px 56 -0.684014 4 H pz + 34 -0.630324 2 H px 57 0.632831 4 H px + + Vector 142 Occ=0.000000D+00 E= 3.500902D+00 + MO Center= -1.1D-01, -8.4D-01, 7.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.701645 2 H px 36 0.682552 2 H pz + 9 -0.663326 1 Li pz 95 -0.662423 6 Li px + 97 0.664718 6 Li pz 7 0.642706 1 Li px + 37 -0.645777 2 H px 39 -0.627362 2 H pz + 54 -0.629156 4 H px 56 -0.626550 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.523502D+00 + MO Center= -1.7D-02, -8.6D-01, -1.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.651340 5 Li s 123 -1.645472 7 Li s + 55 0.780908 4 H py 35 -0.775677 2 H py + 58 -0.776654 4 H py 38 0.771206 2 H py + 73 -0.669232 5 Li s 131 0.672417 7 Li s + 88 -0.457040 5 Li dzz 141 0.455284 7 Li dxx + + Vector 144 Occ=0.000000D+00 E= 3.549547D+00 + MO Center= -8.4D-03, -4.5D-01, -8.3D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.889446 7 Li s 69 1.878202 5 Li s + 10 -1.347810 1 Li s 98 -1.347359 6 Li s + 65 -1.249650 5 Li s 123 -1.237823 7 Li s + 43 -1.204660 3 H s 150 -1.122283 8 H s + 52 1.035263 4 H s 32 1.023415 2 H s + + Vector 145 Occ=0.000000D+00 E= 3.587493D+00 + MO Center= 2.3D-02, 6.2D-01, 1.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.494388 1 Li s 6 1.478275 1 Li s + 94 1.463695 6 Li s 73 1.392962 5 Li s + 131 1.396645 7 Li s 102 -1.281392 6 Li s + 69 -1.168467 5 Li s 127 -1.173647 7 Li s + 42 -1.077172 3 H s 149 -1.065626 8 H s + + Vector 146 Occ=0.000000D+00 E= 3.654583D+00 + MO Center= -1.5D-02, -8.0D-01, -2.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.894330 2 H s 52 -1.899971 4 H s + 65 1.503889 5 Li s 123 -1.507868 7 Li s + 33 -0.612837 2 H s 53 0.613670 4 H s + 56 0.568027 4 H pz 34 -0.558275 2 H px + 59 -0.547579 4 H pz 36 0.542562 2 H pz + + Vector 147 Occ=0.000000D+00 E= 3.787145D+00 + MO Center= -1.0D-02, -3.6D-01, -3.7D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.136261 2 H s 52 2.125108 4 H s + 33 -0.860203 2 H s 53 -0.855413 4 H s + 41 0.716712 3 H s 94 -0.700653 6 Li s + 148 0.703835 8 H s 59 0.647373 4 H pz + 6 -0.637453 1 Li s 37 0.639943 2 H px + + Vector 148 Occ=0.000000D+00 E= 4.182252D+00 + MO Center= 6.5D-02, 1.1D+00, 7.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.277428 6 Li s 14 4.070969 1 Li s + 94 2.221725 6 Li s 6 -2.146288 1 Li s + 149 -1.226140 8 H s 42 1.072382 3 H s + 152 -0.926091 8 H py 155 0.862939 8 H py + 96 0.855298 6 Li py 45 0.843321 3 H py + + Vector 149 Occ=0.000000D+00 E= 4.219291D+00 + MO Center= 2.1D-01, 1.4D+00, 2.2D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.844589 8 H pz 153 -0.838808 8 H pz + 154 -0.832212 8 H px 151 0.823184 8 H px + 65 0.484408 5 Li s 49 -0.479613 3 H pz + 47 0.464871 3 H px 46 0.454694 3 H pz + 44 -0.447474 3 H px 123 -0.429788 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.225145D+00 + MO Center= -1.4D-01, 1.4D+00, -1.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.560122 5 Li s 123 -1.491663 7 Li s + 131 0.860990 7 Li s 46 -0.850411 3 H pz + 44 0.839329 3 H px 49 0.841072 3 H pz + 47 -0.835060 3 H px 73 -0.781135 5 Li s + 144 0.503941 7 Li dyy 86 -0.498041 5 Li dyy + + Vector 151 Occ=0.000000D+00 E= 4.234057D+00 + MO Center= 5.1D-03, 1.2D+00, 7.8D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.110051 3 H s 14 2.013991 1 Li s + 149 1.991734 8 H s 102 1.974772 6 Li s + 73 -1.913265 5 Li s 131 -1.849495 7 Li s + 32 1.619305 2 H s 52 1.613208 4 H s + 127 1.079245 7 Li s 69 1.072458 5 Li s + + Vector 152 Occ=0.000000D+00 E= 4.326458D+00 + MO Center= 8.7D-04, -8.5D-02, -1.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.465223 5 Li s 123 2.454048 7 Li s + 6 -1.615815 1 Li s 94 -1.570652 6 Li s + 1 0.823765 1 Li s 60 -0.815336 5 Li s + 89 0.814345 6 Li s 118 -0.801828 7 Li s + 2 -0.794295 1 Li s 90 -0.787067 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.359688D+00 + MO Center= -2.8D-03, 8.5D-01, 3.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.060337 7 Li s 65 3.016812 5 Li s + 118 1.166046 7 Li s 60 -1.150824 5 Li s + 119 -1.029119 7 Li s 61 1.014565 5 Li s + 138 0.714558 7 Li dyy 80 -0.706898 5 Li dyy + 135 0.686812 7 Li dxx 140 0.685628 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.391085D+00 + MO Center= -1.1D-01, -8.1D-01, -1.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.072541 1 Li s 94 -2.736989 6 Li s + 14 -1.655096 1 Li s 102 1.642209 6 Li s + 10 -1.297334 1 Li s 98 1.258613 6 Li s + 1 -1.181940 1 Li s 2 1.113094 1 Li s + 89 1.053755 6 Li s 90 -1.011625 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.414546D+00 + MO Center= 9.6D-02, -1.3D-01, 8.3D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.474782 5 Li s 123 2.475334 7 Li s + 94 2.419037 6 Li s 6 2.041465 1 Li s + 89 -0.900252 6 Li s 60 -0.775330 5 Li s + 118 -0.767343 7 Li s 1 -0.731645 1 Li s + 90 0.731572 6 Li s 106 -0.683044 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.543303D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.698682 6 Li s 14 2.659316 1 Li s + 41 -1.540503 3 H s 148 1.542507 8 H s + 42 -1.436493 3 H s 149 1.431119 8 H s + 43 1.064623 3 H s 47 -1.053214 3 H px + 154 -1.057636 8 H px 150 -1.046846 8 H s alpha - beta orbital overlaps @@ -6751,99 +11001,99 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 0.995 0.995 1.000 1.000 0.999 0.999 1.000 0.961 0.937 0.979 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 0.995 0.995 1.000 1.000 0.999 0.999 1.000 0.957 0.937 0.988 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 19 20 - overlap 0.986 0.967 0.918 0.919 0.930 0.974 0.923 0.984 0.971 0.978 + beta 12 10 13 14 15 16 17 18 19 20 + overlap 0.985 0.976 0.929 0.941 0.931 0.975 0.923 0.985 0.975 0.978 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 24 22 21 25 27 26 28 29 30 - overlap 0.814 0.860 0.966 0.992 0.942 0.927 0.952 0.985 0.973 0.898 + beta 23 24 22 21 25 26 27 28 29 30 + overlap 0.879 0.941 0.965 0.986 0.945 0.934 0.950 0.986 0.977 0.886 alpha 31 32 33 34 35 36 37 38 39 40 beta 35 31 32 37 33 39 34 36 38 40 - overlap 0.900 0.942 0.845 0.936 0.744 0.908 0.948 0.832 0.933 0.858 + overlap 0.887 0.938 0.857 0.929 0.780 0.920 0.935 0.844 0.923 0.863 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 46 47 48 50 51 - overlap 0.964 0.987 0.981 0.901 0.951 0.980 0.895 0.901 0.920 0.945 + overlap 0.969 0.988 0.979 0.900 0.956 0.978 0.793 0.788 0.919 0.835 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 54 52 57 53 55 56 58 59 60 - overlap 0.936 0.676 0.956 0.769 0.977 0.965 0.972 0.989 0.983 0.990 + beta 49 57 52 53 54 55 56 58 59 60 + overlap 0.839 0.631 0.968 0.688 0.973 0.973 0.980 0.987 0.984 0.990 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 64 63 65 66 67 68 69 70 - overlap 0.995 0.991 0.990 0.986 0.985 0.978 0.993 0.976 0.995 0.980 + beta 61 62 64 63 65 67 66 68 69 70 + overlap 0.995 0.991 0.989 0.958 0.956 0.958 0.959 0.989 0.995 0.983 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 80 79 81 - overlap 0.983 0.996 0.994 0.984 0.975 0.955 0.974 0.962 0.966 0.956 + beta 71 72 74 75 73 76 77 78 80 81 + overlap 0.986 0.996 0.974 0.961 0.989 0.972 0.967 0.996 0.988 0.958 alpha 81 82 83 84 85 86 87 88 89 90 - beta 78 82 83 84 86 87 85 89 90 88 - overlap 0.972 0.999 0.995 0.985 0.955 0.992 0.996 0.935 0.936 0.992 + beta 79 82 83 86 84 87 85 88 89 90 + overlap 0.960 0.999 0.998 0.908 0.959 0.991 0.987 0.952 0.973 0.996 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 94 92 93 95 96 97 98 99 100 - overlap 0.961 0.753 0.998 0.995 0.997 0.758 0.980 0.953 0.998 0.984 + beta 94 91 92 93 95 96 97 98 99 100 + overlap 0.738 0.974 0.998 0.993 0.981 0.760 0.988 0.957 0.998 0.981 alpha 101 102 103 104 105 106 107 108 109 110 - beta 102 101 103 105 104 106 107 109 108 110 - overlap 0.893 0.937 0.887 0.930 0.906 0.933 0.921 0.704 0.989 0.708 + beta 101 102 103 105 104 106 107 109 108 110 + overlap 0.899 0.665 0.729 0.941 0.930 0.924 0.929 0.749 0.986 0.751 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 113 112 114 117 115 116 118 119 120 - overlap 0.974 0.970 0.999 0.900 0.864 0.954 0.998 0.999 0.966 0.967 + overlap 0.982 0.972 0.999 0.874 0.851 0.952 0.977 0.997 0.989 0.984 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 124 123 122 125 127 126 128 132 129 - overlap 0.999 0.962 0.985 0.979 0.997 0.946 0.982 0.987 0.936 0.997 + beta 121 122 123 124 125 126 127 128 131 129 + overlap 1.000 0.997 0.955 0.982 0.997 0.915 0.995 0.980 0.879 0.998 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 139 137 138 140 - overlap 0.997 0.996 0.998 0.999 0.992 0.990 0.965 0.902 1.000 0.883 + beta 130 132 133 134 135 136 139 137 138 140 + overlap 0.998 0.994 0.999 0.998 0.994 0.991 0.982 0.913 1.000 0.904 alpha 141 142 143 144 145 146 147 148 149 150 - beta 146 141 142 143 144 150 145 148 149 151 - overlap 0.805 0.897 0.897 1.000 0.985 0.638 0.936 0.933 0.931 0.999 + beta 145 141 142 143 144 147 146 150 149 148 + overlap 0.814 0.999 1.000 1.000 0.884 0.708 0.991 0.942 0.934 0.955 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.708 0.992 0.999 0.951 0.988 0.991 + beta 151 152 153 154 155 156 + overlap 0.717 0.989 1.000 0.901 0.992 0.925 -------------------------- Expectation value of S2: -------------------------- - = 0.7536 (Exact = 0.7500) + = 0.7535 (Exact = 0.7500) center of mass -------------- - x = -0.00305029 y = -0.08689563 z = -0.00357612 + x = -0.00277254 y = -0.09414642 z = -0.00336357 moments of inertia (a.u.) ------------------ - 230.390368193658 -1.022908164068 43.136795210875 - -1.022908164068 246.235513240268 -0.531996038948 - 43.136795210875 -0.531996038948 228.791377117672 + 233.037979070294 -1.022424788338 42.273674237793 + -1.022424788338 247.125406029134 -0.504229084376 + 42.273674237793 -0.504229084376 231.361942403898 Multipole analysis of the density --------------------------------- @@ -6852,18 +11102,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.005257 -0.012216 0.018986 -0.001513 - 1 0 1 0 0.479721 -0.632146 1.148424 -0.036557 - 1 0 0 1 0.003604 -0.018767 0.024212 -0.001841 + 1 1 0 0 0.003040 -0.016112 0.017698 0.001454 + 1 0 1 0 0.368459 -0.674824 1.157307 -0.114023 + 1 0 0 1 0.000221 -0.022962 0.022753 0.000430 - 2 2 0 0 -4.740975 -34.042178 -26.980353 56.281555 - 2 1 1 0 0.073583 -0.257879 -0.367468 0.698930 - 2 1 0 1 -2.119493 8.550200 11.087441 -21.757133 - 2 0 2 0 -6.076747 -34.247982 -28.353221 56.524455 - 2 0 1 1 0.032038 -0.187623 -0.284263 0.503924 - 2 0 0 2 -4.653245 -34.359061 -27.365114 57.070931 + 2 2 0 0 -4.305121 -33.706312 -26.899355 56.300545 + 2 1 1 0 0.061415 -0.265298 -0.360473 0.687186 + 2 1 0 1 -2.088003 8.291772 10.762671 -21.142446 + 2 0 2 0 -5.887141 -34.537300 -28.546249 57.196408 + 2 0 1 1 0.018201 -0.188574 -0.269861 0.476636 + 2 0 0 2 -4.204664 -34.031739 -27.283811 57.110885 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 18.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -6879,28 +11190,250 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.722282 -1.872648 -1.703528 0.004657 0.005683 0.004663 - 2 h -1.813811 -1.630193 1.770708 0.000572 -0.000257 -0.000575 - 3 h -0.493268 2.669793 -0.471014 0.007515 -0.004173 0.007403 - 4 h 1.750851 -1.609570 -1.849341 -0.000512 -0.000222 0.000529 - 5 li 2.340595 1.596177 -2.328383 -0.004975 -0.001875 0.004946 - 6 li 1.650935 -1.984151 1.618916 -0.004532 0.006082 -0.004313 - 7 li -2.293388 1.571309 2.384712 0.005015 -0.001824 -0.005133 - 8 h 0.627131 2.601351 0.632656 -0.007740 -0.003415 -0.007520 + 1 li -1.735327 -1.905638 -1.716695 0.003979 0.004299 0.003997 + 2 h -1.763194 -1.590424 1.721159 0.002736 0.001499 -0.002681 + 3 h -0.528287 2.648664 -0.506155 -0.000886 -0.004003 -0.000895 + 4 h 1.702536 -1.568824 -1.796193 -0.002572 0.001560 0.002749 + 5 li 2.344000 1.612640 -2.330025 -0.004048 -0.001927 0.003941 + 6 li 1.661943 -2.022620 1.630590 -0.003933 0.004613 -0.003714 + 7 li -2.293272 1.587572 2.388981 0.004051 -0.001868 -0.004173 + 8 h 0.658365 2.580698 0.663062 0.000674 -0.004173 0.000776 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.01 | + | CPU | 0.00 | 0.45 | ---------------------------------------- - | WALL | 0.01 | 7.03 | + | WALL | 0.00 | 0.65 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -31.95355304 -2.6D-03 0.00774 0.00464 0.05878 0.09643 113.1 +@ 1 -31.95409438 -3.1D-03 0.00273 0.00058 0.03736 0.07573 19.0 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.82692 -0.00170 + 2 Stretch 1 4 1.82843 -0.00169 + 3 Stretch 1 5 2.86907 -0.00272 + 4 Stretch 1 6 2.52454 -0.00222 + 5 Stretch 1 7 2.86785 -0.00273 + 6 Stretch 2 6 1.82751 -0.00171 + 7 Stretch 2 7 1.74120 -0.00172 + 8 Stretch 3 5 1.88211 -0.00177 + 9 Stretch 3 7 1.88010 -0.00180 + 10 Stretch 3 8 0.88229 -0.00065 + 11 Stretch 4 5 1.74052 -0.00172 + 12 Stretch 4 6 1.82933 -0.00169 + 13 Stretch 5 6 2.86767 -0.00271 + 14 Stretch 5 8 1.88858 -0.00176 + 15 Stretch 6 7 2.86208 -0.00273 + 16 Stretch 7 8 1.88414 -0.00181 + 17 Bend 1 2 6 87.38943 0.00010 + 18 Bend 1 2 7 106.95332 0.00002 + 19 Bend 1 4 5 106.98193 0.00002 + 20 Bend 1 4 6 87.28964 0.00009 + 21 Bend 1 5 3 61.53587 -0.00016 + 22 Bend 1 5 4 37.55366 0.00001 + 23 Bend 1 5 6 52.21608 0.00007 + 24 Bend 1 5 8 74.08436 -0.00009 + 25 Bend 1 6 2 46.29574 -0.00005 + 26 Bend 1 6 4 46.34039 -0.00004 + 27 Bend 1 6 5 63.92038 -0.00004 + 28 Bend 1 6 7 63.97616 -0.00003 + 29 Bend 1 7 2 37.54274 0.00001 + 30 Bend 1 7 3 61.57738 -0.00016 + 31 Bend 1 7 6 52.28272 0.00007 + 32 Bend 1 7 8 74.16976 -0.00008 + 33 Bend 2 1 4 91.26305 -0.00009 + 34 Bend 2 1 5 93.40955 -0.00003 + 35 Bend 2 1 6 46.31482 -0.00005 + 36 Bend 2 1 7 35.50395 -0.00003 + 37 Bend 2 6 4 91.21559 -0.00009 + 38 Bend 2 6 5 93.44229 -0.00003 + 39 Bend 2 6 7 35.65906 -0.00003 + 40 Bend 2 7 3 92.46668 -0.00016 + 41 Bend 2 7 6 37.72395 0.00001 + 42 Bend 2 7 8 92.14723 -0.00016 + 43 Bend 3 5 4 92.35145 -0.00017 + 44 Bend 3 5 6 73.67855 -0.00010 + 45 Bend 3 5 8 27.06301 0.00010 + 46 Bend 3 7 6 73.84740 -0.00008 + 47 Bend 3 7 8 27.11068 0.00011 + 48 Bend 3 8 5 76.05967 -0.00006 + 49 Bend 3 8 7 76.18940 -0.00005 + 50 Bend 4 1 5 35.46441 -0.00003 + 51 Bend 4 1 6 46.36997 -0.00004 + 52 Bend 4 1 7 93.26953 -0.00003 + 53 Bend 4 5 6 37.62371 0.00001 + 54 Bend 4 5 8 91.95652 -0.00018 + 55 Bend 4 6 5 35.50918 -0.00004 + 56 Bend 4 6 7 93.43761 -0.00003 + 57 Bend 5 1 6 63.86354 -0.00003 + 58 Bend 5 1 7 75.21980 0.00004 + 59 Bend 5 3 7 137.05927 0.00013 + 60 Bend 5 3 8 76.87733 -0.00004 + 61 Bend 5 4 6 106.86711 0.00002 + 62 Bend 5 6 7 75.33013 0.00004 + 63 Bend 5 8 7 136.25414 0.00011 + 64 Bend 6 1 7 63.74112 -0.00004 + 65 Bend 6 2 7 106.61699 0.00001 + 66 Bend 6 5 8 60.63128 -0.00017 + 67 Bend 6 7 8 60.78946 -0.00016 + 68 Bend 7 3 8 76.69992 -0.00006 + 69 Torsion 1 2 6 4 12.71452 -0.00002 + 70 Torsion 1 2 6 5 48.18634 -0.00006 + 71 Torsion 1 2 6 7 106.91842 0.00005 + 72 Torsion 1 2 7 3 -33.08222 -0.00001 + 73 Torsion 1 2 7 6 -92.36604 -0.00012 + 74 Torsion 1 2 7 8 -60.21346 -0.00012 + 75 Torsion 1 4 5 3 33.27660 0.00001 + 76 Torsion 1 4 5 6 92.34556 0.00011 + 77 Torsion 1 4 5 8 60.35627 0.00011 + 78 Torsion 1 4 6 2 -12.70490 0.00002 + 79 Torsion 1 4 6 5 -106.92911 -0.00005 + 80 Torsion 1 4 6 7 -48.32727 0.00005 + 81 Torsion 1 5 3 7 58.73123 0.00030 + 82 Torsion 1 5 3 8 112.05709 0.00001 + 83 Torsion 1 5 4 6 -92.34556 -0.00011 + 84 Torsion 1 5 6 2 -36.86122 0.00006 + 85 Torsion 1 5 6 4 50.40410 -0.00005 + 86 Torsion 1 5 6 7 -67.86378 0.00005 + 87 Torsion 1 5 8 3 -57.91397 0.00010 + 88 Torsion 1 5 8 7 -5.86882 -0.00021 + 89 Torsion 1 6 2 7 -106.91842 -0.00005 + 90 Torsion 1 6 4 5 106.92911 0.00005 + 91 Torsion 1 6 5 3 66.33630 -0.00014 + 92 Torsion 1 6 5 4 -50.40410 0.00005 + 93 Torsion 1 6 5 8 92.18472 -0.00003 + 94 Torsion 1 6 7 2 50.32364 -0.00005 + 95 Torsion 1 6 7 3 -66.26907 0.00014 + 96 Torsion 1 6 7 8 -92.13866 0.00003 + 97 Torsion 1 7 2 6 92.36604 0.00012 + 98 Torsion 1 7 3 5 -58.73428 -0.00030 + 99 Torsion 1 7 3 8 -112.11612 -0.00001 + 100 Torsion 1 7 6 2 -50.32364 0.00005 + 101 Torsion 1 7 6 4 36.96723 -0.00006 + 102 Torsion 1 7 6 5 67.79686 -0.00005 + 103 Torsion 1 7 8 3 57.87292 -0.00011 + 104 Torsion 1 7 8 5 5.86882 0.00021 + 105 Torsion 2 1 4 5 -94.10466 -0.00008 + 106 Torsion 2 1 4 6 12.70924 -0.00002 + 107 Torsion 2 1 5 3 -54.03251 -0.00002 + 108 Torsion 2 1 5 4 87.38775 -0.00012 + 109 Torsion 2 1 5 6 36.87341 -0.00007 + 110 Torsion 2 1 5 8 -28.02561 0.00008 + 111 Torsion 2 1 6 4 -162.29252 -0.00002 + 112 Torsion 2 1 6 5 -124.07475 -0.00005 + 113 Torsion 2 1 6 7 -38.36418 0.00003 + 114 Torsion 2 1 7 3 141.67801 -0.00008 + 115 Torsion 2 1 7 6 50.60840 -0.00006 + 116 Torsion 2 1 7 8 115.64916 -0.00020 + 117 Torsion 2 6 1 4 162.29252 0.00002 + 118 Torsion 2 6 1 5 124.07475 0.00005 + 119 Torsion 2 6 1 7 38.36418 -0.00003 + 120 Torsion 2 6 4 5 94.22420 0.00007 + 121 Torsion 2 6 5 3 29.47509 -0.00007 + 122 Torsion 2 6 5 4 -87.26532 0.00011 + 123 Torsion 2 6 5 8 55.32351 0.00003 + 124 Torsion 2 6 7 3 -116.59271 0.00019 + 125 Torsion 2 6 7 8 -142.46230 0.00008 + 126 Torsion 2 7 1 4 -87.58945 0.00011 + 127 Torsion 2 7 1 5 -118.40806 0.00010 + 128 Torsion 2 7 1 6 -50.60840 0.00006 + 129 Torsion 2 7 3 5 -36.51216 -0.00026 + 130 Torsion 2 7 3 8 -89.89400 0.00004 + 131 Torsion 2 7 6 4 87.29086 -0.00011 + 132 Torsion 2 7 6 5 118.12050 -0.00011 + 133 Torsion 2 7 8 3 91.21896 -0.00004 + 134 Torsion 2 7 8 5 39.21486 0.00028 + 135 Torsion 3 5 1 4 -141.42026 0.00009 + 136 Torsion 3 5 1 6 -90.90592 0.00004 + 137 Torsion 3 5 1 7 -23.25332 -0.00001 + 138 Torsion 3 5 4 6 -59.06897 -0.00009 + 139 Torsion 3 5 6 4 116.74041 -0.00018 + 140 Torsion 3 5 6 7 -1.52747 -0.00008 + 141 Torsion 3 5 8 7 52.04515 -0.00031 + 142 Torsion 3 7 1 4 54.08855 0.00002 + 143 Torsion 3 7 1 5 23.26995 0.00002 + 144 Torsion 3 7 1 6 91.06960 -0.00003 + 145 Torsion 3 7 2 6 59.28382 0.00011 + 146 Torsion 3 7 6 4 -29.30184 0.00008 + 147 Torsion 3 7 6 5 1.52779 0.00008 + 148 Torsion 3 7 8 5 -52.00410 0.00031 + 149 Torsion 3 8 5 4 -91.33909 0.00003 + 150 Torsion 3 8 5 6 -113.12241 -0.00001 + 151 Torsion 3 8 7 6 113.12321 0.00001 + 152 Torsion 4 1 2 6 -12.72112 0.00002 + 153 Torsion 4 1 2 7 93.86023 0.00007 + 154 Torsion 4 1 5 6 -50.51434 0.00005 + 155 Torsion 4 1 5 8 -115.41336 0.00020 + 156 Torsion 4 1 6 5 38.21777 -0.00004 + 157 Torsion 4 1 6 7 123.92834 0.00004 + 158 Torsion 4 1 7 6 -36.98105 0.00005 + 159 Torsion 4 1 7 8 28.05971 -0.00009 + 160 Torsion 4 5 1 6 50.51434 -0.00005 + 161 Torsion 4 5 1 7 118.16694 -0.00011 + 162 Torsion 4 5 3 7 36.37221 0.00025 + 163 Torsion 4 5 3 8 89.69806 -0.00005 + 164 Torsion 4 5 6 7 -118.26788 0.00010 + 165 Torsion 4 5 8 7 -39.29394 -0.00027 + 166 Torsion 4 6 1 5 -38.21777 0.00004 + 167 Torsion 4 6 1 7 -123.92834 -0.00004 + 168 Torsion 4 6 2 7 -94.20390 -0.00007 + 169 Torsion 4 6 5 8 142.58883 -0.00008 + 170 Torsion 4 6 7 8 -55.17144 -0.00003 + 171 Torsion 5 1 2 6 -48.15303 0.00006 + 172 Torsion 5 1 2 7 58.42832 0.00011 + 173 Torsion 5 1 4 6 106.81390 0.00005 + 174 Torsion 5 1 6 7 85.71057 0.00008 + 175 Torsion 5 1 7 6 -67.79966 0.00005 + 176 Torsion 5 1 7 8 -2.75890 -0.00009 + 177 Torsion 5 3 7 6 -3.30708 -0.00019 + 178 Torsion 5 3 7 8 53.38184 -0.00029 + 179 Torsion 5 3 8 7 -145.84419 -0.00023 + 180 Torsion 5 4 1 6 -106.81390 -0.00005 + 181 Torsion 5 4 1 7 -58.62695 -0.00011 + 182 Torsion 5 4 6 7 58.60184 0.00010 + 183 Torsion 5 6 1 7 -85.71057 -0.00008 + 184 Torsion 5 6 2 7 -58.73208 -0.00011 + 185 Torsion 5 6 7 8 -24.34180 -0.00003 + 186 Torsion 5 8 3 7 145.84419 0.00023 + 187 Torsion 5 8 7 6 61.11911 0.00032 + 188 Torsion 6 1 2 7 106.58135 0.00005 + 189 Torsion 6 1 5 8 -64.89903 0.00015 + 190 Torsion 6 1 7 8 65.04076 -0.00014 + 191 Torsion 6 2 1 7 -106.58135 -0.00005 + 192 Torsion 6 2 7 8 32.15258 0.00001 + 193 Torsion 6 4 1 7 48.18695 -0.00006 + 194 Torsion 6 4 5 8 -31.98929 -0.00000 + 195 Torsion 6 5 1 7 67.65260 -0.00006 + 196 Torsion 6 5 3 7 3.30346 0.00019 + 197 Torsion 6 5 3 8 56.62932 -0.00011 + 198 Torsion 6 5 8 7 -61.07725 -0.00032 + 199 Torsion 6 7 3 8 -56.68892 0.00010 + 200 Torsion 7 1 5 8 2.75357 0.00009 + 201 Torsion 7 3 5 8 -53.32586 0.00030 + 202 Torsion 7 6 5 8 24.32095 0.00002 + + Restricting large step in mode 1 eval= 4.5D-03 step=-9.3D-01 new=-3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -6933,9 +11466,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -6944,15 +11477,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -6960,7 +11493,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -6972,1962 +11505,3203 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 110.4 - Time prior to 1st pass: 110.4 + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 14.999980246162 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 15.000003516376 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9542304840 -5.53D+01 1.37D-04 8.28D-05 115.1 - 7.95D-05 7.95D-05 - Grid integrated density: 14.999980227813 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9542841111 -5.36D-05 4.66D-05 1.44D-05 119.6 - 8.08D-06 2.71D-06 - Grid integrated density: 14.999980220832 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9542895311 -5.42D-06 4.26D-05 1.05D-06 124.1 - 5.44D-06 4.29D-07 - Grid integrated density: 14.999980227633 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9542905235 -9.92D-07 1.59D-05 1.13D-07 128.6 - 1.41D-06 2.53D-08 - Grid integrated density: 14.999980228515 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -31.9542905890 -6.55D-08 5.49D-06 4.07D-09 133.4 - 3.86D-07 3.65D-09 + d= 0,ls=0.0,diis 1 -31.9553410308 -5.51D+01 4.18D-04 2.69D-04 19.8 + 2.57D-04 1.97D-04 + Grid integrated density: 15.000003556643 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9555388931 -1.98D-04 1.65D-04 3.55D-05 20.4 + 2.90D-05 1.23D-05 + Grid integrated density: 15.000003564242 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9555542270 -1.53D-05 5.24D-05 3.57D-06 20.9 + 1.37D-05 2.59D-06 + Grid integrated density: 15.000003567812 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9555572139 -2.99D-06 4.18D-05 3.93D-07 21.5 + 3.59D-06 2.04D-07 + Grid integrated density: 15.000003569114 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9555575805 -3.67D-07 1.14D-05 3.56D-08 22.0 + 1.55D-06 5.78D-09 + Grid integrated density: 15.000003569523 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9555576019 -2.14D-08 3.27D-06 6.51D-10 22.6 + 2.43D-07 3.58D-10 + Grid integrated density: 15.000003569557 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9555576032 -1.26D-09 1.40D-06 6.91D-11 23.1 + 1.65D-07 2.86D-11 + Grid integrated density: 15.000003569590 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 8 -31.9555576034 -1.94D-10 2.57D-07 4.52D-12 23.7 + 3.17D-08 3.89D-12 - Total DFT energy = -31.954290589026 - One electron energy = -85.429258133465 - Coulomb energy = 38.587982535562 - Exchange-Corr. energy = -8.474534260857 - Nuclear repulsion energy = 23.361519269734 + Total DFT energy = -31.955557603352 + One electron energy = -85.056728018903 + Coulomb energy = 38.418530610902 + Exchange-Corr. energy = -8.467698139197 + Nuclear repulsion energy = 23.150337943847 - Numeric. integr. density = 14.999980228515 + Numeric. integr. density = 15.000003569590 - Total iterative time = 23.0s + Total iterative time = 4.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.286248D+00 - MO Center= 1.0D+00, 8.5D-01, -1.0D+00, r^2= 1.1D+00 + Vector 1 Occ=1.000000D+00 E=-2.285142D+00 + MO Center= 1.1D+00, 8.6D-01, -1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.593765 5 Li s 61 0.382794 5 Li s - 118 0.178600 7 Li s + 60 0.594470 5 Li s 61 0.383338 5 Li s + 118 0.176515 7 Li s 119 0.114252 7 Li s + 65 0.059886 5 Li s 86 -0.053768 5 Li dyy + 83 -0.053158 5 Li dxx 88 -0.053157 5 Li dzz + 73 0.044801 5 Li s 66 0.039208 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.286061D+00 - MO Center= -1.0D+00, 8.3D-01, 1.1D+00, r^2= 1.1D+00 + Vector 2 Occ=1.000000D+00 E=-2.284971D+00 + MO Center= -1.0D+00, 8.5D-01, 1.1D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.593866 7 Li s 119 0.382557 7 Li s - 60 -0.178957 5 Li s + 118 0.594560 7 Li s 119 0.383099 7 Li s + 60 -0.176836 5 Li s 61 -0.113516 5 Li s + 123 0.068390 7 Li s 144 -0.056359 7 Li dyy + 146 -0.053728 7 Li dzz 141 -0.053012 7 Li dxx + 131 0.039845 7 Li s 126 0.036359 7 Li pz - Vector 3 Occ=1.000000D+00 E=-2.268201D+00 - MO Center= -1.2D-01, -1.0D+00, -1.2D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.266154D+00 + MO Center= -2.1D-01, -1.1D+00, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.462617 1 Li s 89 0.412396 6 Li s - 2 0.297863 1 Li s 90 0.265809 6 Li s + 1 0.481729 1 Li s 89 0.389961 6 Li s + 2 0.310410 1 Li s 90 0.251820 6 Li s + 6 0.071932 1 Li s 94 0.066770 6 Li s + 24 -0.045447 1 Li dxx 29 -0.045465 1 Li dzz + 27 -0.043410 1 Li dyy 10 0.037213 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.267244D+00 - MO Center= 8.3D-02, -1.0D+00, 7.8D-02, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.265281D+00 + MO Center= 1.7D-01, -1.1D+00, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.463509 6 Li s 1 -0.413401 1 Li s - 14 -0.298545 1 Li s 102 0.299551 6 Li s - 90 0.295944 6 Li s 2 -0.263681 1 Li s + 89 0.482547 6 Li s 1 -0.390978 1 Li s + 90 0.308365 6 Li s 14 -0.275704 1 Li s + 102 0.276889 6 Li s 2 -0.249318 1 Li s + 98 0.087379 6 Li s 10 -0.080694 1 Li s + 112 -0.050425 6 Li dxx 117 -0.050105 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.897688D-01 - MO Center= 3.3D-02, 1.3D+00, 4.0D-02, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-6.811285D-01 + MO Center= 3.3D-02, 1.3D+00, 3.9D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.230309 3 H s 148 0.230013 8 H s - 40 0.193596 3 H s 147 0.193492 8 H s - 42 0.163230 3 H s 149 0.163035 8 H s + 41 0.229330 3 H s 148 0.229080 8 H s + 40 0.192168 3 H s 147 0.192062 8 H s + 42 0.165928 3 H s 149 0.165784 8 H s + 65 0.093427 5 Li s 123 0.093359 7 Li s + 69 0.085295 5 Li s 127 0.085559 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.707021D-01 - MO Center= -1.7D-02, -7.3D-01, -1.6D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.685944D-01 + MO Center= -1.7D-02, -7.3D-01, -1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.232049 2 H s 52 0.231480 4 H s - 6 0.204800 1 Li s 94 0.202006 6 Li s - 31 0.186527 2 H s 51 0.185928 4 H s + 32 0.232593 2 H s 52 0.232131 4 H s + 6 0.201905 1 Li s 94 0.199547 6 Li s + 31 0.185441 2 H s 51 0.184917 4 H s + 30 0.146067 2 H s 50 0.145675 4 H s + 65 0.125207 5 Li s 123 0.125456 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.310943D-01 - MO Center= -1.3D-02, -7.8D-01, -2.2D-02, r^2= 3.2D+00 + Vector 7 Occ=1.000000D+00 E=-4.266867D-01 + MO Center= -1.3D-02, -7.8D-01, -2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.230879 2 H s 52 -0.231521 4 H s - 31 0.204402 2 H s 51 -0.204879 4 H s - 30 0.159185 2 H s 50 -0.159579 4 H s - 65 -0.157638 5 Li s 123 0.157027 7 Li s + 32 0.232336 2 H s 52 -0.232861 4 H s + 31 0.203769 2 H s 51 -0.204155 4 H s + 65 -0.160807 5 Li s 30 0.159522 2 H s + 50 -0.159867 4 H s 123 0.160313 7 Li s + 5 0.063634 1 Li pz 63 0.063777 5 Li py - Vector 8 Occ=1.000000D+00 E=-3.020739D-01 - MO Center= 1.7D-02, 9.0D-01, 2.3D-02, r^2= 4.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.993877D-01 + MO Center= 1.7D-02, 9.1D-01, 2.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.480330 3 H s 149 -0.481624 8 H s - 150 -0.423348 8 H s 43 0.418744 3 H s - 94 -0.229999 6 Li s 6 0.227176 1 Li s - 10 0.222730 1 Li s 98 -0.222396 6 Li s + 42 0.477505 3 H s 149 -0.478625 8 H s + 150 -0.430831 8 H s 43 0.427298 3 H s + 94 -0.225258 6 Li s 6 0.223348 1 Li s + 10 0.221746 1 Li s 98 -0.220974 6 Li s + 41 0.144620 3 H s 148 -0.144975 8 H s - Vector 9 Occ=0.000000D+00 E=-1.545530D-01 - MO Center= 1.8D-02, 7.5D-01, 1.9D-02, r^2= 1.1D+01 + Vector 9 Occ=0.000000D+00 E=-1.531831D-01 + MO Center= 1.7D-02, 7.3D-01, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.594656 6 Li s 98 0.556278 6 Li s - 14 0.548117 1 Li s 73 -0.534359 5 Li s - 131 -0.535491 7 Li s 10 0.518204 1 Li s - 33 -0.342427 2 H s 53 -0.342750 4 H s - 100 0.202440 6 Li py 12 0.190286 1 Li py + 102 0.581860 6 Li s 98 0.547976 6 Li s + 14 0.539760 1 Li s 73 -0.522991 5 Li s + 131 -0.524814 7 Li s 10 0.515984 1 Li s + 33 -0.346175 2 H s 53 -0.346564 4 H s + 100 0.200281 6 Li py 12 0.189076 1 Li py - Vector 10 Occ=0.000000D+00 E=-1.324677D-01 - MO Center= 2.5D-02, 1.6D+00, 2.8D-02, r^2= 1.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.315776D-01 + MO Center= 2.4D-02, 1.6D+00, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.144682 5 Li s 127 -1.145367 7 Li s - 65 0.465269 5 Li s 123 -0.464725 7 Li s - 33 0.298204 2 H s 53 -0.297579 4 H s - 73 0.264221 5 Li s 131 -0.262842 7 Li s - 130 0.155364 7 Li pz 70 -0.152631 5 Li px + 69 1.125362 5 Li s 127 -1.126452 7 Li s + 65 0.451785 5 Li s 123 -0.451582 7 Li s + 33 0.306192 2 H s 53 -0.304850 4 H s + 73 0.301785 5 Li s 131 -0.300194 7 Li s + 130 0.152968 7 Li pz 70 -0.150382 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.206284D-01 - MO Center= 9.1D-03, 2.7D-01, 2.7D-03, r^2= 1.0D+01 + Vector 11 Occ=0.000000D+00 E=-1.190542D-01 + MO Center= 1.2D-02, 2.6D-01, 4.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.259632 7 Li px 66 0.256352 5 Li px - 68 0.254182 5 Li pz 126 -0.251287 7 Li pz - 70 0.163669 5 Li px 128 -0.164289 7 Li px - 72 0.161364 5 Li pz 130 -0.160871 7 Li pz - 9 0.151124 1 Li pz 97 -0.151519 6 Li pz + 124 -0.261528 7 Li px 66 0.258765 5 Li px + 68 0.244025 5 Li pz 126 -0.241054 7 Li pz + 70 0.169854 5 Li px 128 -0.170667 7 Li px + 72 0.162870 5 Li pz 130 -0.161664 7 Li pz + 9 0.148271 1 Li pz 97 -0.148946 6 Li pz - Vector 12 Occ=0.000000D+00 E=-1.191920D-01 - MO Center= 2.4D-02, -2.0D+00, 1.5D-02, r^2= 7.0D+00 + Vector 12 Occ=0.000000D+00 E=-1.189733D-01 + MO Center= -8.9D-03, -2.1D+00, -1.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.415913 7 Li s 69 0.413144 5 Li s - 43 -0.327103 3 H s 33 -0.317168 2 H s - 53 -0.316926 4 H s 65 0.307107 5 Li s - 123 0.308061 7 Li s 8 0.231686 1 Li py - 96 0.232057 6 Li py 150 -0.205097 8 H s + 69 0.463022 5 Li s 127 0.464174 7 Li s + 65 0.308985 5 Li s 123 0.309448 7 Li s + 33 -0.276211 2 H s 53 -0.276742 4 H s + 43 -0.273764 3 H s 98 -0.237719 6 Li s + 14 -0.226825 1 Li s 102 -0.216415 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.160033D-01 - MO Center= -3.4D-01, -1.0D+00, -3.4D-01, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.158335D-01 + MO Center= -2.1D-01, -1.0D+00, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.291015 3 H s 150 1.282640 8 H s - 10 1.276082 1 Li s 98 -1.003349 6 Li s - 149 0.449232 8 H s 42 -0.440921 3 H s - 14 0.416513 1 Li s 6 0.407670 1 Li s - 94 -0.331005 6 Li s 102 -0.246703 6 Li s + 43 -1.258708 3 H s 150 1.248794 8 H s + 10 1.199398 1 Li s 98 -1.029842 6 Li s + 149 0.435151 8 H s 42 -0.432129 3 H s + 14 0.410502 1 Li s 6 0.388703 1 Li s + 94 -0.343353 6 Li s 102 -0.304164 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.123008D-01 - MO Center= 2.6D-01, 7.4D-01, 2.6D-01, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.108737D-01 + MO Center= 1.6D-01, 7.5D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.274144 6 Li s 10 1.021858 1 Li s - 73 -0.725540 5 Li s 102 0.728477 6 Li s - 131 -0.728412 7 Li s 127 -0.722246 7 Li s - 69 -0.715000 5 Li s 14 0.676743 1 Li s - 33 -0.468912 2 H s 53 -0.470841 4 H s + 98 1.202394 6 Li s 10 1.046417 1 Li s + 131 -0.736819 7 Li s 73 -0.732341 5 Li s + 102 0.724467 6 Li s 14 0.685350 1 Li s + 127 -0.677204 7 Li s 69 -0.668432 5 Li s + 53 -0.511191 4 H s 33 -0.508495 2 H s - Vector 15 Occ=0.000000D+00 E=-7.533973D-02 - MO Center= 4.9D-02, 1.3D+00, 2.2D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.504487D-02 + MO Center= 4.8D-02, 1.3D+00, 2.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.704543 6 Li s 10 0.685567 1 Li s - 131 0.569080 7 Li s 73 0.545037 5 Li s - 14 -0.530042 1 Li s 33 -0.483131 2 H s - 53 -0.482325 4 H s 102 -0.456035 6 Li s - 127 -0.435250 7 Li s 69 -0.430374 5 Li s + 98 0.721736 6 Li s 10 0.703030 1 Li s + 33 -0.502781 2 H s 53 -0.502278 4 H s + 131 0.485283 7 Li s 73 0.463435 5 Li s + 14 -0.444402 1 Li s 127 -0.435172 7 Li s + 69 -0.429612 5 Li s 102 -0.378591 6 Li s - Vector 16 Occ=0.000000D+00 E=-6.760539D-02 - MO Center= -2.3D-02, -5.8D-01, 2.0D-03, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.757544D-02 + MO Center= -2.5D-02, -6.2D-01, 1.2D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.389851 5 Li s 131 -1.396175 7 Li s - 69 -0.487408 5 Li s 127 0.482586 7 Li s - 75 -0.392401 5 Li py 133 0.394207 7 Li py - 65 -0.372599 5 Li s 123 0.369780 7 Li s - 68 -0.275944 5 Li pz 124 0.270712 7 Li px + 73 1.279188 5 Li s 131 -1.285284 7 Li s + 69 -0.479155 5 Li s 127 0.474967 7 Li s + 75 -0.377795 5 Li py 133 0.379558 7 Li py + 65 -0.358928 5 Li s 123 0.356379 7 Li s + 68 -0.262877 5 Li pz 124 0.257835 7 Li px - Vector 17 Occ=0.000000D+00 E=-6.188102D-02 - MO Center= 1.8D-02, 2.0D+00, 2.8D-02, r^2= 3.3D+01 + Vector 17 Occ=0.000000D+00 E=-6.142348D-02 + MO Center= 2.1D-02, 2.0D+00, 3.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.783087 6 Li s 10 1.761045 1 Li s - 150 0.909792 8 H s 43 -0.879315 3 H s - 94 -0.378058 6 Li s 6 0.374840 1 Li s - 14 -0.347597 1 Li s 102 0.342883 6 Li s - 99 0.322650 6 Li px 101 0.318414 6 Li pz + 98 -1.734093 6 Li s 10 1.715969 1 Li s + 150 0.792630 8 H s 43 -0.768077 3 H s + 94 -0.362275 6 Li s 6 0.359858 1 Li s + 99 0.315660 6 Li px 101 0.311455 6 Li pz + 11 0.306755 1 Li px 13 0.300067 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.202568D-02 - MO Center= 4.3D-02, 1.1D+00, 4.8D-02, r^2= 6.2D+01 + Vector 18 Occ=0.000000D+00 E=-5.154451D-02 + MO Center= 3.8D-02, 9.7D-01, 3.9D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.851541 5 Li s 131 0.841834 7 Li s - 103 0.376973 6 Li px 105 0.370519 6 Li pz - 15 -0.367086 1 Li px 17 -0.361567 1 Li pz - 104 -0.294088 6 Li py 16 -0.248739 1 Li py - 75 0.246686 5 Li py 133 0.244304 7 Li py + 73 0.943124 5 Li s 131 0.936460 7 Li s + 103 0.380552 6 Li px 15 -0.374902 1 Li px + 105 0.374086 6 Li pz 17 -0.369910 1 Li pz + 104 -0.301942 6 Li py 16 -0.259344 1 Li py + 75 0.214353 5 Li py 134 0.214236 7 Li pz - Vector 19 Occ=0.000000D+00 E=-4.436333D-02 - MO Center= 1.1D-01, 3.4D+00, 2.7D-02, r^2= 5.7D+01 + Vector 19 Occ=0.000000D+00 E=-4.401976D-02 + MO Center= 1.2D-01, 3.3D+00, 1.6D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.382738 5 Li s 131 -7.121155 7 Li s - 75 -1.604132 5 Li py 133 1.547729 7 Li py - 74 -1.516883 5 Li px 134 1.512994 7 Li pz - 76 1.475791 5 Li pz 132 -1.428973 7 Li px - 69 0.963637 5 Li s 127 -0.947116 7 Li s + 73 6.814710 5 Li s 131 -6.539229 7 Li s + 74 -1.485714 5 Li px 75 -1.479949 5 Li py + 134 1.477381 7 Li pz 76 1.448981 5 Li pz + 133 1.420151 7 Li py 132 -1.399894 7 Li px + 69 0.961343 5 Li s 127 -0.942734 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.358964D-02 - MO Center= -1.7D-01, -3.6D+00, -1.0D-01, r^2= 6.0D+01 + Vector 20 Occ=0.000000D+00 E=-4.336397D-02 + MO Center= -1.7D-01, -3.5D+00, -9.3D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.088324 1 Li s 131 -13.035924 7 Li s - 73 -12.716178 5 Li s 102 12.376604 6 Li s - 16 2.701390 1 Li py 104 2.673143 6 Li py - 133 1.903267 7 Li py 75 1.860447 5 Li py - 134 1.656152 7 Li pz 74 1.577466 5 Li px + 14 12.125118 1 Li s 131 -12.110070 7 Li s + 73 -11.760423 5 Li s 102 11.477939 6 Li s + 16 2.591520 1 Li py 104 2.567867 6 Li py + 133 1.815096 7 Li py 75 1.767127 5 Li py + 134 1.578425 7 Li pz 74 1.495103 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.130981D-02 - MO Center= -2.1D-01, -3.9D+00, -2.4D-01, r^2= 5.6D+01 + Vector 21 Occ=0.000000D+00 E=-4.119650D-02 + MO Center= -1.5D-01, -3.9D+00, -1.7D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.137640 6 Li s 14 22.821248 1 Li s - 17 3.205593 1 Li pz 15 3.081952 1 Li px - 105 3.008232 6 Li pz 103 2.926189 6 Li px - 104 -2.886663 6 Li py 16 2.515899 1 Li py - 10 1.126709 1 Li s 43 -1.131791 3 H s + 102 -21.291539 6 Li s 14 20.984139 1 Li s + 17 3.015554 1 Li pz 105 2.850350 6 Li pz + 15 2.828606 1 Li px 104 -2.786485 6 Li py + 103 2.707078 6 Li px 16 2.453260 1 Li py + 43 -1.217561 3 H s 150 1.213137 8 H s - Vector 22 Occ=0.000000D+00 E=-4.107779D-02 - MO Center= -1.0D-01, -1.7D+00, -1.1D-01, r^2= 4.5D+01 + Vector 22 Occ=0.000000D+00 E=-4.094289D-02 + MO Center= -8.0D-02, -1.6D+00, -8.0D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.807987 5 Li s 131 -12.696421 7 Li s - 75 -2.413376 5 Li py 133 2.379008 7 Li py - 15 -2.138408 1 Li px 103 -2.087169 6 Li px - 17 1.910643 1 Li pz 105 1.908597 6 Li pz - 74 -0.968188 5 Li px 14 -0.949455 1 Li s + 73 11.875981 5 Li s 131 -11.807608 7 Li s + 75 -2.356005 5 Li py 133 2.333407 7 Li py + 15 -2.090474 1 Li px 103 -2.048548 6 Li px + 17 1.781703 1 Li pz 105 1.779790 6 Li pz + 14 -1.233765 1 Li s 102 1.166457 6 Li s - Vector 23 Occ=0.000000D+00 E=-4.006467D-02 - MO Center= 1.8D-01, 9.4D-01, 2.0D-01, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.956464D-02 + MO Center= 1.1D-01, 1.0D+00, 1.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.671818 6 Li s 131 -2.420395 7 Li s - 73 -2.276316 5 Li s 133 1.312141 7 Li py - 75 1.284519 5 Li py 103 -1.156024 6 Li px - 105 -1.120639 6 Li pz 14 0.910581 1 Li s - 17 0.765572 1 Li pz 15 0.759365 1 Li px + 102 3.137891 6 Li s 131 -2.386369 7 Li s + 73 -2.291615 5 Li s 14 1.449664 1 Li s + 133 1.313358 7 Li py 75 1.294716 5 Li py + 103 -1.073130 6 Li px 105 -1.056662 6 Li pz + 15 0.828140 1 Li px 17 0.831613 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.973951D-02 - MO Center= 6.0D-02, 6.9D-01, 6.0D-02, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.928443D-02 + MO Center= 4.2D-02, 6.0D-01, 3.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.123274 5 Li px 132 -1.108089 7 Li px - 134 -1.113469 7 Li pz 76 1.101354 5 Li pz - 103 0.299383 6 Li px 105 -0.291087 6 Li pz - 15 -0.229351 1 Li px 131 0.228844 7 Li s - 17 0.204431 1 Li pz 73 -0.184897 5 Li s + 74 1.049096 5 Li px 76 1.051494 5 Li pz + 134 -1.053334 7 Li pz 132 -1.042870 7 Li px + 103 0.382096 6 Li px 105 -0.343652 6 Li pz + 15 -0.335261 1 Li px 17 0.288488 1 Li pz + 131 0.178747 7 Li s 126 0.104590 7 Li pz - Vector 25 Occ=0.000000D+00 E=-3.480024D-02 - MO Center= 9.7D-03, -9.2D-01, -1.9D-03, r^2= 5.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.496437D-02 + MO Center= 8.7D-03, -8.4D-01, -1.8D-03, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -3.752662 1 Li pz 103 -3.745617 6 Li px - 105 3.727669 6 Li pz 15 3.616108 1 Li px - 74 2.515140 5 Li px 76 2.523832 5 Li pz - 132 -2.508053 7 Li px 134 -2.434810 7 Li pz - 13 -0.730810 1 Li pz 101 0.724977 6 Li pz + 17 -3.518278 1 Li pz 103 -3.501107 6 Li px + 105 3.488471 6 Li pz 15 3.386322 1 Li px + 74 2.373857 5 Li px 76 2.382136 5 Li pz + 132 -2.368836 7 Li px 134 -2.309734 7 Li pz + 13 -0.735532 1 Li pz 101 0.729076 6 Li pz - Vector 26 Occ=0.000000D+00 E=-3.372672D-02 - MO Center= -5.2D-02, -2.9D-01, -3.2D-02, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.361791D-02 + MO Center= -2.8D-02, -3.1D-01, -7.3D-03, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.303806 6 Li s 14 10.806390 1 Li s - 16 -4.457202 1 Li py 104 4.171706 6 Li py - 105 3.866214 6 Li pz 103 3.798887 6 Li px - 15 3.746471 1 Li px 17 3.560586 1 Li pz - 132 -2.137021 7 Li px 134 -2.098740 7 Li pz + 102 -12.646162 6 Li s 14 12.427724 1 Li s + 16 -4.166227 1 Li py 105 3.945929 6 Li pz + 103 3.896154 6 Li px 104 3.887429 6 Li py + 15 3.843970 1 Li px 17 3.670490 1 Li pz + 132 -1.980455 7 Li px 134 -1.937580 7 Li pz - Vector 27 Occ=0.000000D+00 E=-3.315099D-02 - MO Center= 9.5D-02, 7.5D-01, 6.6D-02, r^2= 7.3D+01 + Vector 27 Occ=0.000000D+00 E=-3.276011D-02 + MO Center= 7.8D-02, 6.4D-01, 2.9D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.235327 1 Li s 73 -12.755274 5 Li s - 131 -12.754984 7 Li s 102 12.091291 6 Li s - 75 2.783462 5 Li py 133 2.751807 7 Li py - 104 1.568428 6 Li py 16 1.266679 1 Li py - 10 -0.695005 1 Li s 98 -0.661729 6 Li s + 14 13.733291 1 Li s 131 -13.477379 7 Li s + 73 -13.369592 5 Li s 102 12.903993 6 Li s + 75 2.918731 5 Li py 133 2.889038 7 Li py + 104 1.657745 6 Li py 16 1.500418 1 Li py + 134 0.734381 7 Li pz 74 0.654751 5 Li px - Vector 28 Occ=0.000000D+00 E=-3.116498D-02 - MO Center= -1.1D-02, 4.3D-01, 1.5D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.094105D-02 + MO Center= -2.2D-02, 3.6D-01, 2.3D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.559591 5 Li s 131 -22.337891 7 Li s - 76 4.693383 5 Li pz 134 4.653771 7 Li pz - 74 -4.603044 5 Li px 132 -4.587263 7 Li px - 133 -0.986527 7 Li py 75 0.897742 5 Li py - 33 0.732253 2 H s 53 -0.732644 4 H s + 73 21.855972 5 Li s 131 -21.743181 7 Li s + 76 4.534421 5 Li pz 134 4.509533 7 Li pz + 74 -4.444891 5 Li px 132 -4.441946 7 Li px + 133 -0.912916 7 Li py 75 0.838801 5 Li py + 53 -0.741114 4 H s 33 0.736610 2 H s - Vector 29 Occ=0.000000D+00 E=-2.916564D-02 - MO Center= -4.6D-03, 1.2D+00, 4.3D-03, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E=-2.887871D-02 + MO Center= 4.5D-04, 1.2D+00, 1.1D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.522608 6 Li s 73 -20.212288 5 Li s - 131 -20.296654 7 Li s 14 19.078653 1 Li s - 75 3.611163 5 Li py 133 3.572703 7 Li py - 10 2.901343 1 Li s 98 2.867824 6 Li s - 134 2.799526 7 Li pz 74 2.739172 5 Li px + 102 16.975551 6 Li s 73 -16.825263 5 Li s + 131 -16.890053 7 Li s 14 15.787572 1 Li s + 75 3.140203 5 Li py 133 3.111849 7 Li py + 10 2.720821 1 Li s 98 2.694464 6 Li s + 134 2.510228 7 Li pz 74 2.468526 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.824498D-02 - MO Center= 4.9D-02, 2.7D+00, 5.8D-02, r^2= 7.9D+01 + Vector 30 Occ=0.000000D+00 E=-2.781742D-02 + MO Center= 4.7D-02, 2.8D+00, 5.3D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 78.508066 1 Li s 102 -78.535133 6 Li s - 15 8.558081 1 Li px 17 8.429642 1 Li pz - 103 8.401906 6 Li px 105 8.250864 6 Li pz - 104 -5.145110 6 Li py 16 4.597099 1 Li py - 74 3.371487 5 Li px 132 3.373196 7 Li px + 14 72.672405 1 Li s 102 -72.523517 6 Li s + 15 7.951741 1 Li px 17 7.825633 1 Li pz + 103 7.780766 6 Li px 105 7.639077 6 Li pz + 104 -4.842202 6 Li py 16 4.337410 1 Li py + 74 3.240674 5 Li px 132 3.225453 7 Li px - Vector 31 Occ=0.000000D+00 E=-2.482333D-02 - MO Center= 6.8D-02, -7.1D-01, 6.1D-02, r^2= 3.3D+01 + Vector 31 Occ=0.000000D+00 E=-2.483972D-02 + MO Center= 4.7D-02, -8.2D-01, 4.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.914223 6 Li s 14 -34.180485 1 Li s - 150 7.125079 8 H s 43 -7.082396 3 H s - 103 -4.935521 6 Li px 105 -4.830429 6 Li pz - 15 -4.551024 1 Li px 17 -4.528251 1 Li pz - 10 4.446647 1 Li s 98 -4.071665 6 Li s + 102 -44.247949 6 Li s 14 40.735838 1 Li s + 150 -6.831761 8 H s 43 6.793024 3 H s + 103 5.455581 6 Li px 105 5.345334 6 Li pz + 15 5.219269 1 Li px 17 5.189720 1 Li pz + 10 -4.404860 1 Li s 98 4.127482 6 Li s - Vector 32 Occ=0.000000D+00 E=-2.174311D-02 - MO Center= -1.2D-01, -2.6D+00, -1.3D-01, r^2= 6.0D+01 + Vector 32 Occ=0.000000D+00 E=-2.119963D-02 + MO Center= -5.6D-02, -1.9D+00, -6.3D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.358358 1 Li s 73 -50.421723 5 Li s - 131 -49.758086 7 Li s 102 48.840147 6 Li s - 104 8.636381 6 Li py 16 8.577495 1 Li py - 75 6.908999 5 Li py 133 6.741329 7 Li py - 15 4.963628 1 Li px 17 4.814560 1 Li pz + 131 -37.641073 7 Li s 73 36.783746 5 Li s + 133 7.004852 7 Li py 75 -6.900111 5 Li py + 17 5.102577 1 Li pz 15 -4.936106 1 Li px + 105 4.954834 6 Li pz 103 -4.918813 6 Li px + 127 -3.543596 7 Li s 69 3.513151 5 Li s - Vector 33 Occ=0.000000D+00 E=-2.145632D-02 - MO Center= -5.7D-02, -1.9D+00, -6.9D-02, r^2= 6.2D+01 + Vector 33 Occ=0.000000D+00 E=-2.118749D-02 + MO Center= -1.0D-01, -2.5D+00, -1.1D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -39.348141 7 Li s 73 38.230209 5 Li s - 133 7.127231 7 Li py 75 -6.992514 5 Li py - 17 5.288953 1 Li pz 15 -5.100349 1 Li px - 103 -5.099776 6 Li px 105 5.108897 6 Li pz - 127 -3.708652 7 Li s 69 3.653810 5 Li s + 14 51.929400 1 Li s 73 -50.160749 5 Li s + 131 -49.919286 7 Li s 102 49.139880 6 Li s + 104 8.754199 6 Li py 16 8.667382 1 Li py + 75 7.130136 5 Li py 133 7.031267 7 Li py + 15 4.857377 1 Li px 134 4.788203 7 Li pz - Vector 34 Occ=0.000000D+00 E=-1.465795D-02 - MO Center= -3.9D-02, -1.4D-01, -4.0D-02, r^2= 6.3D+01 + Vector 34 Occ=0.000000D+00 E=-1.469540D-02 + MO Center= -2.6D-02, -2.0D-01, -2.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -5.518940 6 Li px 105 5.513342 6 Li pz - 17 -5.242983 1 Li pz 15 5.023808 1 Li px - 76 4.161632 5 Li pz 132 -4.155519 7 Li px - 74 3.630400 5 Li px 134 -3.573124 7 Li pz - 73 2.434554 5 Li s 131 -2.149549 7 Li s + 103 -5.363351 6 Li px 105 5.345808 6 Li pz + 17 -5.192065 1 Li pz 15 4.960571 1 Li px + 76 4.002875 5 Li pz 132 -3.996103 7 Li px + 74 3.626320 5 Li px 134 -3.574558 7 Li pz + 73 1.777834 5 Li s 131 -1.494963 7 Li s - Vector 35 Occ=0.000000D+00 E=-1.352432D-02 - MO Center= 1.7D-01, 3.0D+00, 4.7D-02, r^2= 7.4D+01 + Vector 35 Occ=0.000000D+00 E=-1.317372D-02 + MO Center= 1.3D-01, 2.9D+00, 5.5D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 54.021896 5 Li s 131 -53.720840 7 Li s - 134 7.649926 7 Li pz 74 -7.586139 5 Li px - 76 7.164794 5 Li pz 132 -7.048517 7 Li px - 75 -6.922977 5 Li py 133 6.786321 7 Li py - 17 3.879388 1 Li pz 15 -3.837112 1 Li px + 73 51.930888 5 Li s 131 -51.834041 7 Li s + 134 7.568505 7 Li pz 74 -7.516505 5 Li px + 76 7.145524 5 Li pz 132 -7.094577 7 Li px + 75 -6.563531 5 Li py 133 6.462534 7 Li py + 17 3.570100 1 Li pz 15 -3.475183 1 Li px - Vector 36 Occ=0.000000D+00 E=-1.273274D-02 - MO Center= -1.7D-02, -9.5D-01, -1.6D-02, r^2= 5.9D+01 + Vector 36 Occ=0.000000D+00 E=-1.255125D-02 + MO Center= -1.7D-02, -9.4D-01, -1.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.292547 1 Li s 102 -16.771326 6 Li s - 16 -5.972237 1 Li py 104 5.690663 6 Li py - 103 5.184164 6 Li px 105 5.197755 6 Li pz - 15 5.089987 1 Li px 17 4.875738 1 Li pz - 132 -2.730994 7 Li px 76 -2.647642 5 Li pz + 14 18.827488 1 Li s 102 -18.368277 6 Li s + 16 -5.765789 1 Li py 104 5.455695 6 Li py + 103 5.346452 6 Li px 105 5.315696 6 Li pz + 15 5.260668 1 Li px 17 4.997763 1 Li pz + 76 -2.569122 5 Li pz 132 -2.563292 7 Li px - Vector 37 Occ=0.000000D+00 E=-1.237489D-02 - MO Center= -5.4D-03, 2.8D+00, 1.4D-01, r^2= 5.6D+01 + Vector 37 Occ=0.000000D+00 E=-1.140729D-02 + MO Center= 2.0D-02, 2.8D+00, 1.1D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.340454 1 Li s 131 -28.027758 7 Li s - 102 26.803803 6 Li s 73 -26.659928 5 Li s - 69 6.580652 5 Li s 127 6.595957 7 Li s - 98 -5.573118 6 Li s 10 -5.348347 1 Li s - 133 4.727643 7 Li py 75 4.624273 5 Li py + 14 22.306082 1 Li s 131 -21.906184 7 Li s + 73 -20.997495 5 Li s 102 20.995706 6 Li s + 69 6.786540 5 Li s 127 6.718314 7 Li s + 98 -5.310289 6 Li s 10 -5.101679 1 Li s + 133 3.932394 7 Li py 75 3.905610 5 Li py - Vector 38 Occ=0.000000D+00 E=-8.727656D-03 - MO Center= -1.2D-02, -6.3D-01, -1.4D-02, r^2= 3.7D+01 + Vector 38 Occ=0.000000D+00 E=-9.042141D-03 + MO Center= -1.8D-02, -4.7D-01, -2.7D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.658955 5 Li s 131 -15.556505 7 Li s - 127 -8.351746 7 Li s 69 8.228404 5 Li s - 76 3.489445 5 Li pz 132 -3.421138 7 Li px - 134 3.424756 7 Li pz 74 -3.392862 5 Li px - 71 -2.703084 5 Li py 129 2.715979 7 Li py + 73 12.613760 5 Li s 131 -12.532864 7 Li s + 127 -8.110576 7 Li s 69 7.923852 5 Li s + 76 3.088385 5 Li pz 132 -3.019754 7 Li px + 134 3.003918 7 Li pz 74 -2.983304 5 Li px + 129 2.699301 7 Li py 71 -2.663786 5 Li py - Vector 39 Occ=0.000000D+00 E=-7.487922D-03 - MO Center= -3.5D-02, -1.6D+00, -4.3D-02, r^2= 4.7D+01 + Vector 39 Occ=0.000000D+00 E=-7.356721D-03 + MO Center= -3.1D-02, -1.8D+00, -4.6D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.088029 1 Li s 131 -23.728224 7 Li s - 73 -23.457445 5 Li s 102 22.830854 6 Li s - 33 5.141793 2 H s 53 5.140982 4 H s - 98 -4.762214 6 Li s 10 -4.573607 1 Li s - 104 4.281255 6 Li py 16 4.073635 1 Li py + 14 24.814476 1 Li s 73 -24.062581 5 Li s + 131 -24.162387 7 Li s 102 23.217578 6 Li s + 98 -5.611698 6 Li s 10 -5.348891 1 Li s + 33 5.233656 2 H s 53 5.250680 4 H s + 104 4.449068 6 Li py 16 4.299122 1 Li py - Vector 40 Occ=0.000000D+00 E=-1.914403D-03 - MO Center= -3.1D-04, -4.3D-01, -3.8D-04, r^2= 6.8D+01 + Vector 40 Occ=0.000000D+00 E=-1.758150D-03 + MO Center= 3.0D-03, -4.5D-01, 3.0D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -124.659423 6 Li s 14 123.492851 1 Li s - 15 14.592967 1 Li px 17 14.410807 1 Li pz - 103 14.382058 6 Li px 105 14.125842 6 Li pz - 10 11.358072 1 Li s 98 -11.030563 6 Li s - 104 -9.159415 6 Li py 16 7.972269 1 Li py + 102 -119.116321 6 Li s 14 118.059255 1 Li s + 15 14.123396 1 Li px 17 13.952519 1 Li pz + 103 13.910633 6 Li px 105 13.669694 6 Li pz + 10 11.122880 1 Li s 98 -10.864571 6 Li s + 104 -8.969420 6 Li py 16 7.790337 1 Li py - Vector 41 Occ=0.000000D+00 E= 5.422248D-03 - MO Center= -4.3D-02, -1.7D+00, -4.7D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E= 6.512036D-03 + MO Center= -4.2D-02, -1.6D+00, -4.5D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.564710 6 Li s 131 -10.874880 7 Li s - 73 -10.802961 5 Li s 14 8.392635 1 Li s - 69 -7.187744 5 Li s 127 -7.205683 7 Li s - 98 6.848935 6 Li s 10 6.251395 1 Li s - 100 3.341809 6 Li py 12 3.233264 1 Li py + 102 13.238989 6 Li s 131 -11.259419 7 Li s + 73 -11.174751 5 Li s 14 9.450200 1 Li s + 69 -6.431528 5 Li s 127 -6.437399 7 Li s + 98 5.921857 6 Li s 10 5.473855 1 Li s + 100 3.112483 6 Li py 12 3.033378 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.029550D-02 - MO Center= 3.2D-03, 1.0D-01, 1.8D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.115528D-02 + MO Center= 2.6D-03, 1.4D-01, 1.9D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.926274 7 Li px 72 0.905843 5 Li pz - 70 0.884329 5 Li px 130 -0.854363 7 Li pz - 13 0.711206 1 Li pz 99 0.694399 6 Li px - 101 -0.691279 6 Li pz 11 -0.684722 1 Li px - 105 0.673679 6 Li pz 15 0.658123 1 Li px + 128 -0.936774 7 Li px 72 0.908747 5 Li pz + 70 0.903200 5 Li px 130 -0.866877 7 Li pz + 13 0.690399 1 Li pz 99 0.675649 6 Li px + 132 0.677682 7 Li px 101 -0.670586 6 Li pz + 134 0.670822 7 Li pz 11 -0.666137 1 Li px - Vector 43 Occ=0.000000D+00 E= 2.307374D-02 - MO Center= 2.5D-02, 1.4D+00, 1.5D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.394911D-02 + MO Center= 2.7D-02, 1.4D+00, 1.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.264522 5 Li s 131 -24.275885 7 Li s - 69 -4.568942 5 Li s 127 4.545764 7 Li s - 76 4.176178 5 Li pz 134 4.189329 7 Li pz - 74 -4.107190 5 Li px 132 -4.090802 7 Li px - 33 -3.046735 2 H s 53 3.038220 4 H s + 73 22.870335 5 Li s 131 -22.913467 7 Li s + 69 -4.767640 5 Li s 127 4.733728 7 Li s + 76 4.022118 5 Li pz 134 4.035336 7 Li pz + 74 -3.931907 5 Li px 132 -3.918961 7 Li px + 33 -3.105128 2 H s 53 3.103409 4 H s - Vector 44 Occ=0.000000D+00 E= 2.621222D-02 - MO Center= -3.0D-02, -9.7D-01, -3.3D-02, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.638393D-02 + MO Center= -2.9D-02, -9.5D-01, -3.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 79.361536 1 Li s 102 -78.595594 6 Li s - 10 20.555787 1 Li s 98 -20.475807 6 Li s - 15 8.272292 1 Li px 17 8.180617 1 Li pz - 103 8.053782 6 Li px 105 7.906965 6 Li pz - 11 6.075842 1 Li px 13 5.996808 1 Li pz + 14 73.490749 1 Li s 102 -72.800070 6 Li s + 10 19.239074 1 Li s 98 -19.177606 6 Li s + 15 7.725925 1 Li px 17 7.642020 1 Li pz + 103 7.514635 6 Li px 105 7.379093 6 Li pz + 11 5.830178 1 Li px 13 5.753518 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.905878D-02 - MO Center= 3.8D-02, 6.0D-01, 2.8D-02, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 2.987175D-02 + MO Center= 3.4D-02, 5.7D-01, 2.4D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 28.685378 6 Li s 73 -27.775533 5 Li s - 131 -27.777872 7 Li s 14 27.163317 1 Li s - 69 -6.733050 5 Li s 127 -6.731577 7 Li s - 104 4.420649 6 Li py 16 4.193701 1 Li py - 75 3.801325 5 Li py 133 3.772249 7 Li py + 102 28.049634 6 Li s 73 -27.290887 5 Li s + 131 -27.233952 7 Li s 14 26.763978 1 Li s + 69 -6.442431 5 Li s 127 -6.443217 7 Li s + 104 4.417241 6 Li py 16 4.202897 1 Li py + 75 3.847160 5 Li py 133 3.816313 7 Li py - Vector 46 Occ=0.000000D+00 E= 3.740244D-02 - MO Center= 3.1D-02, 4.9D-01, -8.3D-03, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.809231D-02 + MO Center= 2.6D-02, 4.6D-01, -4.2D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -35.914222 7 Li s 73 35.489881 5 Li s - 127 -5.809419 7 Li s 69 5.663627 5 Li s - 75 -4.708970 5 Li py 133 4.718377 7 Li py - 53 4.546469 4 H s 33 -4.496934 2 H s - 134 3.914208 7 Li pz 74 -3.803095 5 Li px + 131 -34.458758 7 Li s 73 33.997614 5 Li s + 127 -5.140899 7 Li s 69 4.987445 5 Li s + 53 4.812642 4 H s 33 -4.751704 2 H s + 75 -4.552743 5 Li py 133 4.570941 7 Li py + 134 3.828920 7 Li pz 74 -3.722783 5 Li px - Vector 47 Occ=0.000000D+00 E= 3.944779D-02 - MO Center= -2.3D-02, -1.2D-01, 2.1D-02, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 4.012350D-02 + MO Center= -2.1D-02, -3.3D-01, 1.1D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.726635 5 Li s 127 11.651889 7 Li s - 102 -8.715338 6 Li s 14 -8.118791 1 Li s - 73 7.453178 5 Li s 131 7.043414 7 Li s - 98 -6.057722 6 Li s 10 -5.966257 1 Li s - 33 -3.085998 2 H s 71 -3.078431 5 Li py + 69 12.494926 5 Li s 127 12.447016 7 Li s + 102 -10.104020 6 Li s 14 -9.630550 1 Li s + 73 8.730088 5 Li s 131 8.385045 7 Li s + 10 -5.543399 1 Li s 98 -5.554471 6 Li s + 33 -3.453475 2 H s 53 -3.395446 4 H s - Vector 48 Occ=0.000000D+00 E= 4.115160D-02 - MO Center= 2.8D-02, 1.3D+00, 5.4D-02, r^2= 3.8D+01 + Vector 48 Occ=0.000000D+00 E= 4.151318D-02 + MO Center= 2.8D-02, 1.5D+00, 5.5D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.591130 7 Li s 69 10.489891 5 Li s - 43 -6.813830 3 H s 150 -6.415550 8 H s - 102 -3.269574 6 Li s 14 -2.936470 1 Li s - 130 -2.478970 7 Li pz 72 2.461476 5 Li pz - 128 2.455651 7 Li px 70 -2.411641 5 Li px + 127 8.094250 7 Li s 69 8.007386 5 Li s + 43 -6.471361 3 H s 150 -6.155820 8 H s + 72 2.177290 5 Li pz 128 2.169551 7 Li px + 130 -2.163314 7 Li pz 70 -2.110805 5 Li px + 102 -1.522533 6 Li s 14 -1.264269 1 Li s - Vector 49 Occ=0.000000D+00 E= 5.618490D-02 - MO Center= -8.8D-03, 1.0D-01, -1.3D-02, r^2= 2.9D+01 + Vector 49 Occ=0.000000D+00 E= 5.624804D-02 + MO Center= -7.0D-03, 5.8D-02, -1.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 25.474238 1 Li s 98 -25.483193 6 Li s - 14 -25.287917 1 Li s 102 24.827930 6 Li s - 100 -4.619262 6 Li py 12 4.312951 1 Li py - 11 4.113706 1 Li px 13 4.062632 1 Li pz - 99 3.979034 6 Li px 101 3.901310 6 Li pz + 14 -25.739924 1 Li s 102 25.339830 6 Li s + 10 23.732979 1 Li s 98 -23.742081 6 Li s + 100 -4.488001 6 Li py 12 4.192013 1 Li py + 11 3.844187 1 Li px 13 3.794810 1 Li pz + 99 3.703085 6 Li px 101 3.631860 6 Li pz - Vector 50 Occ=0.000000D+00 E= 6.382592D-02 - MO Center= -4.1D-01, -3.8D-01, -4.7D-01, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 6.368740D-02 + MO Center= -2.5D-01, -3.8D-01, -3.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.104503 7 Li s 73 -3.715053 5 Li s - 17 -3.164387 1 Li pz 13 3.103375 1 Li pz - 15 3.100676 1 Li px 11 -3.083200 1 Li px - 127 -2.421119 7 Li s 134 -2.272036 7 Li pz - 74 2.239867 5 Li px 105 2.225569 6 Li pz + 17 2.923408 1 Li pz 15 -2.876982 1 Li px + 11 2.817750 1 Li px 13 -2.822048 1 Li pz + 105 -2.396798 6 Li pz 103 2.307128 6 Li px + 131 -2.280363 7 Li s 101 2.174034 6 Li pz + 134 2.082636 7 Li pz 74 -2.064303 5 Li px - Vector 51 Occ=0.000000D+00 E= 6.427320D-02 - MO Center= 4.0D-01, -1.2D+00, 3.9D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 6.432007D-02 + MO Center= 2.4D-01, -1.3D+00, 2.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.253237 7 Li s 73 17.096736 5 Li s - 127 9.847953 7 Li s 69 -9.735604 5 Li s - 53 -4.504286 4 H s 33 4.471893 2 H s - 99 3.054445 6 Li px 101 -3.066656 6 Li pz - 103 -2.688493 6 Li px 105 2.691614 6 Li pz + 131 -16.228958 7 Li s 73 16.063200 5 Li s + 127 9.439922 7 Li s 69 -9.317194 5 Li s + 53 -4.692671 4 H s 33 4.662655 2 H s + 99 2.843583 6 Li px 101 -2.789824 6 Li pz + 75 -2.535284 5 Li py 133 2.547165 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.509096D-02 - MO Center= -1.4D-02, -1.3D+00, 4.0D-02, r^2= 2.4D+01 + Vector 52 Occ=0.000000D+00 E= 6.479758D-02 + MO Center= -3.0D-02, -1.2D+00, 3.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.274216 6 Li s 14 -13.466712 1 Li s - 98 -11.257201 6 Li s 10 8.970711 1 Li s - 150 -7.719376 8 H s 43 6.708940 3 H s - 103 -2.649557 6 Li px 105 -2.547174 6 Li pz - 73 -2.530221 5 Li s 99 2.304382 6 Li px + 102 16.882425 6 Li s 14 -14.473241 1 Li s + 98 -10.802827 6 Li s 10 9.773277 1 Li s + 150 -7.473126 8 H s 43 7.006715 3 H s + 103 -2.454714 6 Li px 105 -2.405395 6 Li pz + 17 -2.267075 1 Li pz 99 2.186285 6 Li px - Vector 53 Occ=0.000000D+00 E= 6.671395D-02 - MO Center= -1.9D-02, -4.5D-01, -3.0D-02, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 6.768927D-02 + MO Center= -6.3D-03, -3.8D-01, -1.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 32.020200 1 Li s 73 -30.218706 5 Li s - 131 -30.239749 7 Li s 102 28.862919 6 Li s - 69 21.311811 5 Li s 127 21.338559 7 Li s - 10 -18.576604 1 Li s 98 -17.262893 6 Li s - 43 -8.956252 3 H s 150 -7.307928 8 H s + 14 29.629276 1 Li s 73 -28.511906 5 Li s + 131 -28.530081 7 Li s 102 27.768019 6 Li s + 69 21.083725 5 Li s 127 21.117582 7 Li s + 10 -17.668106 1 Li s 98 -16.999120 6 Li s + 43 -8.705899 3 H s 150 -7.673805 8 H s - Vector 54 Occ=0.000000D+00 E= 7.274295D-02 - MO Center= -3.7D-02, 1.5D-01, -2.4D-02, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 7.318837D-02 + MO Center= -3.0D-02, 1.1D-01, -1.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -39.676257 6 Li s 14 39.278464 1 Li s - 98 7.481924 6 Li s 10 -7.002973 1 Li s - 43 6.896543 3 H s 150 -6.759319 8 H s - 15 5.743587 1 Li px 103 5.710155 6 Li px - 17 5.634397 1 Li pz 105 5.653272 6 Li pz + 102 -39.506266 6 Li s 14 39.117540 1 Li s + 98 6.852744 6 Li s 10 -6.515183 1 Li s + 43 6.505811 3 H s 150 -6.413649 8 H s + 15 5.761026 1 Li px 103 5.732602 6 Li px + 17 5.657982 1 Li pz 105 5.679116 6 Li pz - Vector 55 Occ=0.000000D+00 E= 7.564750D-02 - MO Center= -1.6D-02, -8.5D-01, -8.8D-03, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 7.609943D-02 + MO Center= -2.0D-02, -7.4D-01, -8.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.339651 2 H s 53 9.285727 4 H s - 98 -3.085835 6 Li s 43 -2.756526 3 H s - 10 -2.680420 1 Li s 67 2.145313 5 Li py - 125 2.139506 7 Li py 150 -1.876713 8 H s - 14 -1.801981 1 Li s 99 1.320799 6 Li px + 33 8.929866 2 H s 53 8.853535 4 H s + 98 -3.923932 6 Li s 10 -3.595221 1 Li s + 43 -3.323701 3 H s 150 -2.519626 8 H s + 67 2.107051 5 Li py 125 2.091169 7 Li py + 14 -2.053788 1 Li s 99 1.321297 6 Li px - Vector 56 Occ=0.000000D+00 E= 8.084971D-02 - MO Center= -7.6D-03, -7.2D-01, -1.6D-02, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 7.977527D-02 + MO Center= -3.4D-03, -5.4D-01, -1.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.459363 5 Li s 131 -14.429118 7 Li s - 134 2.690988 7 Li pz 76 2.671691 5 Li pz - 74 -2.644115 5 Li px 132 -2.619651 7 Li px - 127 -2.528896 7 Li s 69 2.382020 5 Li s - 129 1.977030 7 Li py 71 -1.961414 5 Li py + 73 12.276288 5 Li s 131 -12.222993 7 Li s + 127 -2.677631 7 Li s 69 2.479189 5 Li s + 76 2.384701 5 Li pz 134 2.388129 7 Li pz + 74 -2.346497 5 Li px 132 -2.328520 7 Li px + 129 2.093284 7 Li py 71 -2.075121 5 Li py - Vector 57 Occ=0.000000D+00 E= 8.436195D-02 - MO Center= 6.7D-03, 8.1D-01, 1.0D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.476739D-02 + MO Center= 6.7D-03, 7.0D-01, 1.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.747977 7 Li s 73 19.593973 5 Li s - 127 7.689455 7 Li s 69 -7.615929 5 Li s - 53 5.839542 4 H s 33 -5.794530 2 H s - 75 -2.838191 5 Li py 133 2.832745 7 Li py - 71 2.767698 5 Li py 129 -2.758510 7 Li py + 131 -19.758900 7 Li s 73 19.623774 5 Li s + 127 7.434406 7 Li s 69 -7.329817 5 Li s + 53 5.596453 4 H s 33 -5.542114 2 H s + 134 2.800736 7 Li pz 74 -2.741326 5 Li px + 75 -2.750263 5 Li py 133 2.741476 7 Li py - Vector 58 Occ=0.000000D+00 E= 1.057787D-01 - MO Center= 5.7D-03, -4.4D-01, 3.3D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.060130D-01 + MO Center= 1.0D-03, -5.8D-01, -2.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.627744 5 Li s 102 10.650227 6 Li s - 127 -10.664534 7 Li s 14 9.898792 1 Li s - 73 -9.876743 5 Li s 131 -9.908000 7 Li s - 33 6.997138 2 H s 53 6.994262 4 H s - 43 6.088064 3 H s 150 5.917312 8 H s + 102 10.418118 6 Li s 73 -9.558004 5 Li s + 131 -9.580068 7 Li s 14 9.461297 1 Li s + 69 -9.445865 5 Li s 127 -9.467942 7 Li s + 33 7.313380 2 H s 53 7.314218 4 H s + 43 5.602928 3 H s 150 5.497663 8 H s - Vector 59 Occ=0.000000D+00 E= 1.165805D-01 - MO Center= -3.8D-03, -2.4D-01, -3.8D-03, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.158150D-01 + MO Center= -2.2D-03, -2.9D-01, -2.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 58.407322 1 Li s 102 -58.648323 6 Li s - 10 14.141755 1 Li s 98 -14.163248 6 Li s - 15 6.312241 1 Li px 17 6.240759 1 Li pz - 103 6.184145 6 Li px 105 6.069709 6 Li pz - 6 -4.804682 1 Li s 94 4.775400 6 Li s + 14 54.652428 1 Li s 102 -54.804143 6 Li s + 10 13.520043 1 Li s 98 -13.544781 6 Li s + 15 5.966066 1 Li px 17 5.902956 1 Li pz + 103 5.829732 6 Li px 105 5.725850 6 Li pz + 104 -4.610617 6 Li py 6 -4.470168 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.344343D-01 - MO Center= 1.7D-04, 4.1D-01, 6.7D-03, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.339488D-01 + MO Center= 1.3D-03, 4.1D-01, 8.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.374002 6 Li s 131 -5.391509 7 Li s - 73 -5.283864 5 Li s 14 5.170659 1 Li s - 123 4.700826 7 Li s 65 4.669035 5 Li s - 126 -3.499894 7 Li pz 66 -3.419873 5 Li px - 68 3.424058 5 Li pz 124 3.394861 7 Li px + 102 4.932958 6 Li s 131 -4.938169 7 Li s + 73 -4.841542 5 Li s 14 4.731704 1 Li s + 123 4.368424 7 Li s 65 4.337826 5 Li s + 126 -3.380432 7 Li pz 66 -3.302481 5 Li px + 68 3.308262 5 Li pz 124 3.280153 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.707644D-01 - MO Center= -7.4D-03, -7.1D-01, -9.6D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.722448D-01 + MO Center= -9.0D-03, -7.2D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.003522 5 Li s 127 10.040666 7 Li s - 102 -9.626066 6 Li s 73 8.806681 5 Li s - 131 8.842142 7 Li s 14 -8.761538 1 Li s - 98 -7.498809 6 Li s 10 -7.222425 1 Li s - 43 -3.500544 3 H s 100 -3.454757 6 Li py + 102 9.513151 6 Li s 69 -9.425110 5 Li s + 127 -9.456293 7 Li s 14 8.856422 1 Li s + 131 -8.843264 7 Li s 73 -8.795840 5 Li s + 98 6.638951 6 Li s 10 6.444136 1 Li s + 43 3.451546 3 H s 100 3.271656 6 Li py - Vector 62 Occ=0.000000D+00 E= 1.785697D-01 - MO Center= 1.1D-02, 5.9D-01, 7.7D-03, r^2= 9.9D+00 + Vector 62 Occ=0.000000D+00 E= 1.782140D-01 + MO Center= 1.2D-02, 5.8D-01, 8.2D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.808371 5 Li dxy 145 -0.797630 7 Li dyz - 142 -0.769197 7 Li dxy 87 0.752856 5 Li dyz - 88 0.536190 5 Li dzz 141 -0.531826 7 Li dxx - 83 -0.500065 5 Li dxx 146 0.496219 7 Li dzz - 9 0.277405 1 Li pz 97 -0.276324 6 Li pz + 84 0.808191 5 Li dxy 145 -0.796008 7 Li dyz + 142 -0.769085 7 Li dxy 87 0.751914 5 Li dyz + 88 0.520073 5 Li dzz 141 -0.515754 7 Li dxx + 83 -0.483611 5 Li dxx 146 0.480035 7 Li dzz + 9 0.267666 1 Li pz 97 -0.266581 6 Li pz - Vector 63 Occ=0.000000D+00 E= 2.004615D-01 - MO Center= -6.3D-03, -3.3D-01, -1.0D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.999190D-01 + MO Center= -7.4D-03, -3.0D-01, -9.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.897056 6 Li pz 7 0.872907 1 Li px - 95 -0.816616 6 Li px 9 -0.812498 1 Li pz - 28 0.599022 1 Li dyz 25 -0.583870 1 Li dxy - 116 -0.562263 6 Li dyz 113 0.556056 6 Li dxy - 87 -0.512314 5 Li dyz 13 0.499534 1 Li pz + 97 0.829301 6 Li pz 7 0.808049 1 Li px + 95 -0.764172 6 Li px 9 -0.754981 1 Li pz + 28 0.592781 1 Li dyz 25 -0.577854 1 Li dxy + 116 -0.556290 6 Li dyz 113 0.548880 6 Li dxy + 146 0.483314 7 Li dzz 83 -0.480847 5 Li dxx - Vector 64 Occ=0.000000D+00 E= 2.021682D-01 - MO Center= 1.4D-02, 3.3D-01, -2.9D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.024326D-01 + MO Center= 1.4D-02, 1.7D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.935901 5 Li s 131 -4.943477 7 Li s - 53 3.660955 4 H s 33 -3.600113 2 H s - 14 -2.721476 1 Li s 102 2.733244 6 Li s - 52 1.726616 4 H s 32 -1.647318 2 H s - 65 -1.229683 5 Li s 67 1.198835 5 Li py + 14 4.852262 1 Li s 102 -4.857687 6 Li s + 73 -4.154674 5 Li s 131 4.154058 7 Li s + 53 -3.334821 4 H s 33 3.224326 2 H s + 52 -1.435188 4 H s 42 1.370462 3 H s + 149 -1.372310 8 H s 9 -1.363294 1 Li pz - Vector 65 Occ=0.000000D+00 E= 2.025738D-01 - MO Center= -4.3D-02, -5.4D-01, -2.7D-02, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.027816D-01 + MO Center= -3.5D-02, -4.0D-01, -1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.042228 1 Li s 102 -11.092110 6 Li s - 42 2.976247 3 H s 149 -2.950820 8 H s - 43 2.462671 3 H s 150 -2.411682 8 H s - 94 2.365300 6 Li s 98 2.370287 6 Li s - 6 -2.272047 1 Li s 95 -2.011546 6 Li px + 14 8.776955 1 Li s 102 -8.784225 6 Li s + 42 2.533584 3 H s 149 -2.523762 8 H s + 73 2.252692 5 Li s 131 -2.252888 7 Li s + 43 2.200867 3 H s 98 2.180316 6 Li s + 150 -2.135469 8 H s 33 -1.869028 2 H s - Vector 66 Occ=0.000000D+00 E= 2.327159D-01 - MO Center= 4.2D-02, 2.0D-01, 1.9D-02, r^2= 1.4D+01 + Vector 66 Occ=0.000000D+00 E= 2.328125D-01 + MO Center= 9.6D-04, -3.6D-01, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.564555 5 Li s 102 7.458463 6 Li s - 131 -7.186593 7 Li s 14 6.967059 1 Li s - 65 4.669961 5 Li s 123 4.587639 7 Li s - 52 -3.959084 4 H s 32 -3.846199 2 H s - 67 -3.714672 5 Li py 125 -3.608789 7 Li py + 73 7.859764 5 Li s 131 -7.640527 7 Li s + 53 4.809189 4 H s 33 -4.761945 2 H s + 52 2.423814 4 H s 32 -2.294977 2 H s + 65 -1.919368 5 Li s 123 1.773161 7 Li s + 67 1.729139 5 Li py 69 -1.625548 5 Li s - Vector 67 Occ=0.000000D+00 E= 2.341441D-01 - MO Center= -1.9D-02, -2.9D-01, 4.8D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.354284D-01 + MO Center= 7.2D-03, 3.0D-01, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.351142 7 Li s 73 7.863545 5 Li s - 33 -4.467479 2 H s 53 4.379553 4 H s - 32 -2.430486 2 H s 52 2.238372 4 H s - 123 2.068831 7 Li s 125 -1.847489 7 Li py - 65 -1.779410 5 Li s 67 1.643044 5 Li py + 131 -9.459794 7 Li s 14 9.092787 1 Li s + 73 -9.112658 5 Li s 102 9.103179 6 Li s + 123 5.448118 7 Li s 65 5.353162 5 Li s + 125 -3.536883 7 Li py 67 -3.494861 5 Li py + 127 3.473792 7 Li s 43 -3.396177 3 H s - Vector 68 Occ=0.000000D+00 E= 2.391270D-01 - MO Center= -1.8D-02, -3.3D-01, -9.4D-03, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 2.409855D-01 + MO Center= -1.0D-02, -4.1D-01, -3.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.513294 1 Li s 131 -10.773546 7 Li s - 73 -10.607314 5 Li s 69 9.695200 5 Li s - 102 9.731284 6 Li s 127 9.687366 7 Li s - 98 -8.249015 6 Li s 10 -8.180437 1 Li s - 43 -5.446864 3 H s 150 -4.961881 8 H s + 14 9.213218 1 Li s 131 -8.625240 7 Li s + 73 -8.469396 5 Li s 69 8.289322 5 Li s + 127 8.266901 7 Li s 98 -7.956781 6 Li s + 10 -7.897527 1 Li s 102 7.884857 6 Li s + 32 5.525460 2 H s 52 5.499611 4 H s - Vector 69 Occ=0.000000D+00 E= 2.538572D-01 - MO Center= -2.7D-03, -9.7D-01, -7.3D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.540811D-01 + MO Center= -5.3D-03, -9.5D-01, -9.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -39.727972 6 Li s 14 39.424687 1 Li s - 94 9.951131 6 Li s 6 -9.819054 1 Li s - 7 -6.623412 1 Li px 95 -6.640272 6 Li px - 9 -6.533569 1 Li pz 97 -6.513039 6 Li pz - 15 4.153451 1 Li px 17 4.101818 1 Li pz + 102 -38.077958 6 Li s 14 37.823870 1 Li s + 94 9.430645 6 Li s 6 -9.329723 1 Li s + 7 -6.536651 1 Li px 95 -6.536918 6 Li px + 9 -6.446283 1 Li pz 97 -6.408269 6 Li pz + 15 4.033487 1 Li px 17 3.984138 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.599572D-01 - MO Center= 1.7D-02, 7.6D-01, 6.9D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.628610D-01 + MO Center= 1.4D-02, 8.1D-01, 1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.747332 5 Li s 131 -12.753962 7 Li s - 69 5.176029 5 Li s 127 -5.187006 7 Li s - 72 2.097770 5 Li pz 130 2.094459 7 Li pz - 70 -2.055304 5 Li px 128 -2.065123 7 Li px - 33 -1.845835 2 H s 53 1.801287 4 H s + 73 10.966078 5 Li s 131 -11.004951 7 Li s + 69 5.111481 5 Li s 127 -4.831701 7 Li s + 33 -2.163296 2 H s 72 2.045551 5 Li pz + 53 2.015970 4 H s 70 -2.003061 5 Li px + 130 1.997466 7 Li pz 128 -1.968803 7 Li px - Vector 71 Occ=0.000000D+00 E= 2.650104D-01 - MO Center= -6.2D-03, -5.6D-02, -2.4D-03, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.638554D-01 + MO Center= -2.3D-03, -7.5D-02, -3.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.897658 5 Li s 127 9.944557 7 Li s - 10 -4.472753 1 Li s 98 -4.278881 6 Li s - 43 -4.004489 3 H s 150 -3.689366 8 H s - 33 -3.489890 2 H s 53 -3.501719 4 H s - 65 2.774221 5 Li s 123 2.776390 7 Li s + 127 10.025786 7 Li s 69 9.839027 5 Li s + 10 -4.684566 1 Li s 98 -4.534851 6 Li s + 43 -4.130659 3 H s 150 -3.842077 8 H s + 53 -3.182395 4 H s 33 -3.106139 2 H s + 65 2.604453 5 Li s 123 2.587835 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.706473D-01 - MO Center= 5.5D-04, -4.8D-01, -3.1D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.709531D-01 + MO Center= -1.1D-03, -5.1D-01, -4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.130138 1 Li dxx 29 -1.123894 1 Li dzz - 112 1.122920 6 Li dxx 117 -1.119079 6 Li dzz - 9 -0.583048 1 Li pz 7 0.562968 1 Li px - 130 0.553252 7 Li pz 70 -0.528477 5 Li px - 95 -0.503532 6 Li px 97 0.504989 6 Li pz + 24 1.108497 1 Li dxx 29 -1.101931 1 Li dzz + 112 1.106482 6 Li dxx 117 -1.103151 6 Li dzz + 130 0.538499 7 Li pz 9 -0.524505 1 Li pz + 70 -0.514126 5 Li px 7 0.504961 1 Li px + 97 0.470661 6 Li pz 95 -0.464986 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.936260D-01 - MO Center= -6.1D-02, 2.1D-01, -2.3D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.931805D-01 + MO Center= -5.7D-02, 1.9D-01, -4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.342715 1 Li s 131 -5.874505 7 Li s - 73 -5.137410 5 Li s 123 4.088201 7 Li s - 65 3.876245 5 Li s 102 3.394666 6 Li s - 8 -3.363631 1 Li py 96 -3.221324 6 Li py - 6 -3.033322 1 Li s 126 -3.041734 7 Li pz + 14 7.982279 1 Li s 131 -5.716050 7 Li s + 73 -5.592716 5 Li s 123 4.148279 7 Li s + 65 4.096171 5 Li s 8 -3.442726 1 Li py + 96 -3.257505 6 Li py 126 -3.247486 7 Li pz + 66 -3.155406 5 Li px 6 -3.006696 1 Li s - Vector 74 Occ=0.000000D+00 E= 2.943031D-01 - MO Center= 2.3D-02, 2.2D-01, -1.6D-02, r^2= 1.6D+01 + Vector 74 Occ=0.000000D+00 E= 2.963746D-01 + MO Center= 5.4D-02, 8.5D-02, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.444815 5 Li s 131 -15.259710 7 Li s - 67 4.196237 5 Li py 65 -4.132914 5 Li s - 125 -4.095798 7 Li py 123 3.918868 7 Li s - 66 3.556205 5 Li px 68 -3.513095 5 Li pz - 97 -3.528166 6 Li pz 126 -3.455252 7 Li pz + 102 -20.215010 6 Li s 14 18.580345 1 Li s + 94 4.913467 6 Li s 98 4.643283 6 Li s + 6 -4.189859 1 Li s 10 -4.175616 1 Li s + 43 -3.899710 3 H s 150 3.674456 8 H s + 95 -3.623882 6 Li px 97 -3.586297 6 Li pz - Vector 75 Occ=0.000000D+00 E= 2.979645D-01 - MO Center= 4.4D-02, 5.6D-02, 4.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.018639D-01 + MO Center= 9.6D-03, 1.3D-01, -3.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.897811 6 Li s 14 18.544105 1 Li s - 98 5.320395 6 Li s 10 -5.010856 1 Li s - 94 4.961062 6 Li s 6 -4.339085 1 Li s - 43 -3.923275 3 H s 150 3.662520 8 H s - 95 -3.546862 6 Li px 97 -3.450676 6 Li pz + 73 14.871551 5 Li s 131 -14.925605 7 Li s + 67 3.775556 5 Li py 125 -3.769772 7 Li py + 65 -3.500277 5 Li s 97 -3.483833 6 Li pz + 123 3.446510 7 Li s 9 -3.425923 1 Li pz + 95 3.426257 6 Li px 7 3.373473 1 Li px - Vector 76 Occ=0.000000D+00 E= 3.133944D-01 - MO Center= -1.7D-02, 2.0D-02, -1.5D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.131373D-01 + MO Center= -1.7D-02, -2.2D-02, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.465195 6 Li s 10 10.127247 1 Li s - 102 5.064576 6 Li s 14 -4.705320 1 Li s - 149 4.612087 8 H s 42 -3.978808 3 H s - 11 2.091435 1 Li px 13 2.064431 1 Li pz - 99 2.047715 6 Li px 101 2.010605 6 Li pz + 98 -9.943192 6 Li s 10 9.727653 1 Li s + 102 5.707224 6 Li s 14 -5.484160 1 Li s + 149 4.365179 8 H s 42 -3.878165 3 H s + 11 1.992410 1 Li px 13 1.967617 1 Li pz + 99 1.947906 6 Li px 101 1.914177 6 Li pz - Vector 77 Occ=0.000000D+00 E= 3.243388D-01 - MO Center= 3.7D-02, 9.4D-01, 3.9D-02, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.250157D-01 + MO Center= 3.7D-02, 8.7D-01, 3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.594842 7 Li s 69 7.519407 5 Li s - 43 -6.502958 3 H s 150 -6.364923 8 H s - 10 -4.714886 1 Li s 14 4.258574 1 Li s - 131 -3.905492 7 Li s 73 -3.877069 5 Li s - 102 3.592089 6 Li s 98 -2.843997 6 Li s + 127 7.334603 7 Li s 69 7.252749 5 Li s + 43 -6.529782 3 H s 150 -6.381360 8 H s + 10 -4.308105 1 Li s 14 4.137914 1 Li s + 131 -3.844210 7 Li s 73 -3.792165 5 Li s + 102 3.556985 6 Li s 98 -2.887588 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.456766D-01 - MO Center= -3.7D-01, 6.2D-01, -3.5D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.453459D-01 + MO Center= -9.3D-03, 8.1D-01, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.639100 2 H s 52 -5.631064 4 H s - 67 -3.133616 5 Li py 125 3.145883 7 Li py - 65 2.432538 5 Li s 123 -2.432033 7 Li s - 73 -2.177731 5 Li s 7 2.163306 1 Li px - 9 -2.169912 1 Li pz 131 2.172373 7 Li s + 32 6.337256 2 H s 52 -6.325889 4 H s + 73 -4.428962 5 Li s 131 4.379407 7 Li s + 67 -3.596763 5 Li py 125 3.579496 7 Li py + 65 3.127287 5 Li s 123 -3.140290 7 Li s + 69 1.706617 5 Li s 127 -1.679276 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.461516D-01 - MO Center= 3.1D-01, -2.4D-02, 3.9D-01, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.530702D-01 + MO Center= -4.2D-02, -2.4D-01, 4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -3.027521 6 Li pz 95 2.880663 6 Li px - 32 2.596392 2 H s 52 -2.582036 4 H s - 7 -2.160243 1 Li px 124 2.144218 7 Li px - 9 2.063656 1 Li pz 68 -1.917837 5 Li pz - 126 1.822604 7 Li pz 101 1.728028 6 Li pz + 7 2.472937 1 Li px 97 2.449398 6 Li pz + 95 -2.378440 6 Li px 9 -2.345857 1 Li pz + 126 -1.907257 7 Li pz 124 -1.774940 7 Li px + 68 1.727003 5 Li pz 11 -1.650581 1 Li px + 101 -1.642600 6 Li pz 13 1.582060 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.490160D-01 - MO Center= 6.8D-02, -2.5D-01, -4.2D-02, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.555450D-01 + MO Center= 4.4D-02, 3.2D-01, 5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.210064 6 Li s 14 14.130717 1 Li s - 96 4.216508 6 Li py 8 -4.109111 1 Li py - 103 2.556380 6 Li px 66 -2.499485 5 Li px - 100 -2.417941 6 Li py 12 2.405066 1 Li py - 17 2.386722 1 Li pz 105 2.368253 6 Li pz + 102 11.517733 6 Li s 73 -8.669540 5 Li s + 131 -8.491165 7 Li s 14 6.394520 1 Li s + 42 4.996075 3 H s 149 4.766516 8 H s + 43 4.475373 3 H s 127 -4.094857 7 Li s + 69 -3.998791 5 Li s 125 -3.700859 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.531109D-01 - MO Center= -2.8D-02, 3.6D-01, 5.9D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.565413D-01 + MO Center= -1.2D-02, -1.7D-01, -8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.483825 1 Li s 73 -8.369527 5 Li s - 131 -8.217309 7 Li s 102 7.862726 6 Li s - 42 5.196167 3 H s 149 5.007351 8 H s - 127 -4.691596 7 Li s 69 -4.593534 5 Li s - 43 4.397521 3 H s 150 4.057869 8 H s + 14 15.320403 1 Li s 102 -11.993436 6 Li s + 8 -3.942137 1 Li py 96 3.366711 6 Li py + 150 2.743176 8 H s 68 -2.522649 5 Li pz + 17 2.440281 1 Li pz 124 -2.436513 7 Li px + 15 2.389269 1 Li px 12 2.362866 1 Li py - Vector 82 Occ=0.000000D+00 E= 3.686946D-01 - MO Center= 1.0D-02, -4.1D-01, -1.7D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.683197D-01 + MO Center= 1.4D-02, -3.4D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.350812 7 Li s 73 8.266312 5 Li s - 69 -4.878418 5 Li s 127 4.823914 7 Li s - 65 -3.098879 5 Li s 123 3.074334 7 Li s - 32 -1.822252 2 H s 52 1.827116 4 H s - 126 -1.802963 7 Li pz 66 1.787274 5 Li px + 131 -8.012956 7 Li s 73 7.896554 5 Li s + 69 -4.630157 5 Li s 127 4.575941 7 Li s + 65 -2.855518 5 Li s 123 2.828788 7 Li s + 126 -1.789752 7 Li pz 66 1.767752 5 Li px + 68 -1.761192 5 Li pz 124 1.676818 7 Li px - Vector 83 Occ=0.000000D+00 E= 3.875612D-01 - MO Center= -4.0D-03, -2.1D-01, -9.1D-03, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.883530D-01 + MO Center= 2.5D-03, -1.1D-01, -4.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.364482 1 Li s 102 7.926672 6 Li s - 73 -7.816656 5 Li s 131 -7.751496 7 Li s - 98 -4.958939 6 Li s 10 -4.013894 1 Li s - 69 2.992150 5 Li s 94 -3.000722 6 Li s - 127 2.980244 7 Li s 6 -2.857837 1 Li s + 14 7.162911 1 Li s 102 6.638868 6 Li s + 73 -6.579030 5 Li s 131 -6.492326 7 Li s + 98 -4.357010 6 Li s 10 -3.301968 1 Li s + 94 -2.863479 6 Li s 69 2.764247 5 Li s + 127 2.743940 7 Li s 6 -2.699856 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.960344D-01 - MO Center= -1.7D-02, -7.3D-01, -1.7D-03, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 3.966789D-01 + MO Center= 3.1D-02, -3.0D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.877435 1 Li s 33 4.855070 2 H s - 53 4.797563 4 H s 73 -3.076931 5 Li s - 131 -2.980148 7 Li s 32 -2.802575 2 H s - 52 -2.538420 4 H s 98 -2.177567 6 Li s - 42 2.058278 3 H s 149 1.841719 8 H s + 14 12.243086 1 Li s 102 -11.025794 6 Li s + 98 -9.827353 6 Li s 10 9.343774 1 Li s + 99 2.574905 6 Li px 101 2.498703 6 Li pz + 96 -2.447997 6 Li py 8 2.267868 1 Li py + 11 2.190374 1 Li px 13 2.141256 1 Li pz - Vector 85 Occ=0.000000D+00 E= 3.992102D-01 - MO Center= -9.2D-03, -3.0D-01, -2.0D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.985991D-01 + MO Center= -6.8D-02, -7.6D-01, -4.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.967457 6 Li s 14 13.035204 1 Li s - 10 9.847564 1 Li s 98 -9.553932 6 Li s - 11 2.401381 1 Li px 13 2.362275 1 Li pz - 8 2.345906 1 Li py 99 2.218379 6 Li px - 101 2.170130 6 Li pz 150 -2.092875 8 H s + 102 6.017230 6 Li s 33 4.628166 2 H s + 53 4.528478 4 H s 10 -3.681276 1 Li s + 73 -3.372659 5 Li s 32 -3.212775 2 H s + 131 -3.216544 7 Li s 52 -2.837930 4 H s + 42 1.828454 3 H s 149 1.646602 8 H s - Vector 86 Occ=0.000000D+00 E= 4.027391D-01 - MO Center= 1.1D-02, 5.5D-02, -1.4D-02, r^2= 9.4D+00 + Vector 86 Occ=0.000000D+00 E= 4.014466D-01 + MO Center= 1.4D-02, 1.1D-01, -4.3D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.614259 5 Li px 68 1.580320 5 Li pz - 124 -1.560580 7 Li px 126 -1.552759 7 Li pz - 28 -1.162775 1 Li dyz 142 1.151581 7 Li dxy - 113 -1.145616 6 Li dxy 87 -1.136148 5 Li dyz - 116 1.128794 6 Li dyz 25 1.114724 1 Li dxy + 66 1.679194 5 Li px 68 1.665309 5 Li pz + 124 -1.649244 7 Li px 126 -1.634197 7 Li pz + 28 -1.292760 1 Li dyz 113 -1.263742 6 Li dxy + 25 1.246826 1 Li dxy 116 1.238610 6 Li dyz + 142 1.226460 7 Li dxy 84 -1.178157 5 Li dxy - Vector 87 Occ=0.000000D+00 E= 4.053170D-01 - MO Center= 2.9D-03, -3.5D-01, -1.8D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.042223D-01 + MO Center= 2.4D-03, -2.9D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.584487 4 H s 32 7.480345 2 H s - 131 -6.176774 7 Li s 73 5.999028 5 Li s - 53 2.517167 4 H s 9 -2.436207 1 Li pz - 97 -2.410923 6 Li pz 7 2.389860 1 Li px - 33 -2.354530 2 H s 69 -2.327276 5 Li s + 52 -6.942190 4 H s 32 6.742657 2 H s + 131 -4.950549 7 Li s 73 4.698573 5 Li s + 53 2.764427 4 H s 33 -2.503539 2 H s + 97 -2.455003 6 Li pz 9 -2.422817 1 Li pz + 7 2.389310 1 Li px 95 2.341507 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.121497D-01 - MO Center= 1.8D-02, 4.9D-01, 5.4D-02, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 4.107264D-01 + MO Center= 2.3D-02, 4.2D-01, 5.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -6.984182 8 H s 42 6.790770 3 H s - 10 4.124746 1 Li s 98 -3.303121 6 Li s - 150 2.522796 8 H s 43 -2.009844 3 H s - 66 1.964864 5 Li px 126 1.972899 7 Li pz - 124 1.909030 7 Li px 68 1.835845 5 Li pz + 149 -6.763732 8 H s 42 6.571259 3 H s + 14 -2.825485 1 Li s 150 2.574383 8 H s + 43 -2.112639 3 H s 102 2.029424 6 Li s + 10 1.996975 1 Li s 126 1.880172 7 Li pz + 66 1.861519 5 Li px 124 1.808558 7 Li px - Vector 89 Occ=0.000000D+00 E= 4.264446D-01 - MO Center= -1.6D-02, 3.4D-01, -3.0D-02, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.242611D-01 + MO Center= -2.1D-02, 3.3D-01, -2.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.028077 7 Li s 69 9.976058 5 Li s - 10 -6.294539 1 Li s 98 -6.179094 6 Li s - 43 -4.896485 3 H s 150 -4.605690 8 H s - 14 2.991072 1 Li s 131 -2.922915 7 Li s - 73 -2.805279 5 Li s 102 2.445072 6 Li s + 127 10.188841 7 Li s 69 10.125993 5 Li s + 10 -6.195111 1 Li s 98 -5.984917 6 Li s + 43 -5.245445 3 H s 150 -4.936454 8 H s + 131 -2.892592 7 Li s 14 2.871070 1 Li s + 73 -2.803656 5 Li s 102 2.521067 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.285161D-01 - MO Center= -2.0D-02, -9.3D-02, 3.5D-03, r^2= 8.7D+00 + Vector 90 Occ=0.000000D+00 E= 4.307661D-01 + MO Center= -1.5D-02, -2.3D-01, -5.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.458733 2 H s 52 -4.461349 4 H s - 33 3.058336 2 H s 53 -3.056316 4 H s - 125 2.632338 7 Li py 67 -2.603981 5 Li py - 73 -2.493997 5 Li s 131 2.371314 7 Li s - 144 -2.085112 7 Li dyy 86 2.035281 5 Li dyy + 52 -5.566424 4 H s 32 5.534465 2 H s + 33 2.976486 2 H s 53 -2.963188 4 H s + 67 -2.567380 5 Li py 125 2.569819 7 Li py + 73 -2.471304 5 Li s 131 2.384250 7 Li s + 144 -2.097619 7 Li dyy 86 2.075554 5 Li dyy - Vector 91 Occ=0.000000D+00 E= 4.457743D-01 - MO Center= -8.6D-02, -3.8D-01, -8.2D-02, r^2= 9.2D+00 + Vector 91 Occ=0.000000D+00 E= 4.446571D-01 + MO Center= -1.7D-02, 2.4D-01, -3.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.413617 1 Li s 73 -3.982323 5 Li s - 131 -3.971985 7 Li s 43 3.712557 3 H s - 33 3.496642 2 H s 53 3.489541 4 H s - 149 3.043067 8 H s 69 -2.876022 5 Li s - 127 -2.874957 7 Li s 102 2.759267 6 Li s + 43 5.267141 3 H s 150 -4.733199 8 H s + 14 4.599178 1 Li s 98 4.124559 6 Li s + 10 -3.947076 1 Li s 102 -3.862242 6 Li s + 149 3.442216 8 H s 42 -3.113719 3 H s + 27 1.682427 1 Li dyy 8 1.617488 1 Li py - Vector 92 Occ=0.000000D+00 E= 4.467655D-01 - MO Center= 9.0D-02, 2.5D-01, 7.7D-02, r^2= 9.1D+00 + Vector 92 Occ=0.000000D+00 E= 4.476182D-01 + MO Center= 2.4D-02, -3.9D-01, 2.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 5.408931 8 H s 102 5.296866 6 Li s - 43 -4.343392 3 H s 98 -4.165334 6 Li s - 42 3.977317 3 H s 10 3.199185 1 Li s - 149 -2.347913 8 H s 14 -2.260880 1 Li s - 96 1.860372 6 Li py 115 1.706495 6 Li dyy + 102 4.588423 6 Li s 73 -4.135651 5 Li s + 131 -4.100603 7 Li s 14 3.841503 1 Li s + 33 3.620905 2 H s 53 3.597298 4 H s + 42 2.842839 3 H s 32 -2.640180 2 H s + 52 -2.630988 4 H s 68 -2.126014 5 Li pz - Vector 93 Occ=0.000000D+00 E= 4.592753D-01 - MO Center= -5.6D-02, -4.8D-01, -4.0D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.526372D-01 + MO Center= -4.3D-02, -5.2D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.942043 1 Li pz 7 3.871295 1 Li px - 97 3.772562 6 Li pz 95 -3.717490 6 Li px - 28 -2.406661 1 Li dyz 116 2.390414 6 Li dyz - 25 2.371220 1 Li dxy 113 -2.354827 6 Li dxy - 66 1.944850 5 Li px 126 -1.922774 7 Li pz + 9 -3.731826 1 Li pz 7 3.665222 1 Li px + 97 3.651682 6 Li pz 95 -3.606945 6 Li px + 116 2.318418 6 Li dyz 113 -2.305728 6 Li dxy + 28 -2.284378 1 Li dyz 25 2.253766 1 Li dxy + 29 -1.828441 1 Li dzz 66 1.830558 5 Li px - Vector 94 Occ=0.000000D+00 E= 4.711750D-01 - MO Center= 3.4D-02, -3.4D-01, 2.9D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.665502D-01 + MO Center= 1.9D-02, -2.9D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.545769 5 Li s 131 -4.565531 7 Li s - 69 -3.183988 5 Li s 127 3.154902 7 Li s - 67 -2.994316 5 Li py 125 2.968931 7 Li py - 97 2.570365 6 Li pz 95 -2.526814 6 Li px - 9 2.228696 1 Li pz 7 -2.197666 1 Li px + 131 -5.061155 7 Li s 73 5.031698 5 Li s + 69 -3.221280 5 Li s 127 3.189144 7 Li s + 67 -3.137971 5 Li py 125 3.111906 7 Li py + 97 2.122778 6 Li pz 53 2.105968 4 H s + 33 -2.090250 2 H s 95 -2.093254 6 Li px - Vector 95 Occ=0.000000D+00 E= 4.846577D-01 - MO Center= -8.2D-03, -1.5D-03, -2.8D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.843708D-01 + MO Center= -7.2D-03, -2.3D-02, -3.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.949478 3 H s 149 5.754369 8 H s - 32 3.965964 2 H s 52 3.946508 4 H s - 33 -3.118293 2 H s 53 -3.107844 4 H s - 68 -2.406802 5 Li pz 124 -2.369316 7 Li px - 126 2.253499 7 Li pz 66 2.206012 5 Li px + 42 5.813117 3 H s 149 5.657318 8 H s + 32 3.983263 2 H s 52 3.961868 4 H s + 33 -3.046532 2 H s 53 -3.035675 4 H s + 68 -2.270906 5 Li pz 124 -2.230055 7 Li px + 126 2.124693 7 Li pz 125 -2.091601 7 Li py - Vector 96 Occ=0.000000D+00 E= 4.928086D-01 - MO Center= -3.2D-03, -5.1D-01, -6.3D-03, r^2= 9.0D+00 + Vector 96 Occ=0.000000D+00 E= 4.925510D-01 + MO Center= -2.5D-03, -4.6D-01, -5.6D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.979051 6 Li s 14 11.865230 1 Li s - 8 -4.337657 1 Li py 96 4.312655 6 Li py - 10 4.017821 1 Li s 98 -4.028930 6 Li s - 42 -2.853950 3 H s 149 2.680798 8 H s - 114 -2.454732 6 Li dxz 115 2.433818 6 Li dyy + 102 -10.727471 6 Li s 14 10.639659 1 Li s + 8 -3.995691 1 Li py 96 3.945850 6 Li py + 10 3.452759 1 Li s 98 -3.460436 6 Li s + 42 -3.107039 3 H s 149 2.928837 8 H s + 114 -2.553474 6 Li dxz 6 2.432610 1 Li s - Vector 97 Occ=0.000000D+00 E= 5.415985D-01 - MO Center= 1.5D-02, 1.6D-01, 1.7D-02, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.392550D-01 + MO Center= 1.4D-02, 1.9D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.679403 6 Li s 73 -6.234505 5 Li s - 131 -6.249660 7 Li s 14 5.717262 1 Li s - 96 -4.693429 6 Li py 8 -4.412890 1 Li py - 123 4.271481 7 Li s 126 -4.284376 7 Li pz - 65 4.228029 5 Li s 67 -4.242068 5 Li py + 102 6.331744 6 Li s 73 -5.928775 5 Li s + 131 -5.933821 7 Li s 14 5.433195 1 Li s + 96 -4.494009 6 Li py 8 -4.217139 1 Li py + 126 -4.212777 7 Li pz 66 -4.125525 5 Li px + 67 -4.110749 5 Li py 68 4.121883 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.838713D-01 + MO Center= -3.9D-02, -9.6D-01, -4.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.227088 1 Li s 102 -26.790949 6 Li s + 6 -8.348761 1 Li s 94 8.197989 6 Li s + 7 -7.599534 1 Li px 9 -7.492561 1 Li pz + 95 -7.349807 6 Li px 97 -7.215215 6 Li pz + 26 -4.148208 1 Li dxz 114 4.001612 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.107498D-01 + MO Center= 7.6D-03, 5.4D-01, 1.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.052229 7 Li s 73 13.934598 5 Li s + 126 -4.742639 7 Li pz 66 4.629795 5 Li px + 68 -4.541395 5 Li pz 124 4.497052 7 Li px + 67 4.363662 5 Li py 125 -4.348036 7 Li py + 143 -3.138382 7 Li dxz 85 3.118028 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.427846D-01 + MO Center= 1.6D-02, 3.5D-01, 1.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.108858 6 Li s 73 -6.631883 5 Li s + 131 -6.594379 7 Li s 14 6.423219 1 Li s + 123 4.991657 7 Li s 65 4.965722 5 Li s + 42 -3.670250 3 H s 149 -3.485509 8 H s + 32 3.241866 2 H s 52 3.214770 4 H s + + Vector 101 Occ=0.000000D+00 E= 8.287944D-01 + MO Center= 5.0D-02, 7.6D-01, 5.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.520275 2 H s 52 -3.520037 4 H s + 67 -2.121043 5 Li py 125 2.116916 7 Li py + 86 1.540725 5 Li dyy 144 -1.530436 7 Li dyy + 33 -1.440049 2 H s 53 1.441964 4 H s + 73 -1.397102 5 Li s 131 1.399993 7 Li s + + Vector 102 Occ=0.000000D+00 E= 8.401374D-01 + MO Center= -1.2D-02, 7.5D-01, -2.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.723267 6 Li px 97 -0.716183 6 Li pz + 49 0.693423 3 H pz 47 -0.673657 3 H px + 9 0.665834 1 Li pz 7 -0.644082 1 Li px + 124 0.632522 7 Li px 141 0.598467 7 Li dxx + 156 -0.598808 8 H pz 52 0.591777 4 H s + + Vector 103 Occ=0.000000D+00 E= 8.489134D-01 + MO Center= 6.9D-03, -3.4D-01, 1.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.024697 6 Li s 14 6.712811 1 Li s + 10 -2.482683 1 Li s 98 2.350873 6 Li s + 149 -1.970190 8 H s 96 1.866140 6 Li py + 8 -1.772288 1 Li py 42 1.745062 3 H s + 115 1.552785 6 Li dyy 27 -1.368663 1 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.533677D-01 + MO Center= 7.9D-03, 4.1D-01, 1.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.750109 5 Li s 127 4.772591 7 Li s + 6 -2.739728 1 Li s 98 -2.752736 6 Li s + 94 -2.665099 6 Li s 43 -2.615721 3 H s + 10 -2.496248 1 Li s 150 -2.333054 8 H s + 126 -1.574173 7 Li pz 68 1.541234 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.726851D-01 + MO Center= 3.5D-03, -6.3D-01, -2.3D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.850871 2 H s 52 -3.844817 4 H s + 69 0.949675 5 Li s 97 -0.932604 6 Li pz + 127 -0.927233 7 Li s 95 0.917632 6 Li px + 9 -0.878553 1 Li pz 7 0.858544 1 Li px + 112 -0.849611 6 Li dxx 117 0.849340 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.989998D-01 + MO Center= -1.6D-02, -3.7D-01, -1.6D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.061445 1 Li px 9 -1.060303 1 Li pz + 97 1.025733 6 Li pz 24 0.993985 1 Li dxx + 29 -0.994173 1 Li dzz 95 -0.992304 6 Li px + 117 -0.959737 6 Li dzz 112 0.944075 6 Li dxx + 57 0.536352 4 H px 39 -0.531841 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.245176D-01 + MO Center= 3.4D-03, 5.2D-01, 1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.257044 6 Li s 73 -3.845136 5 Li s + 131 -3.829086 7 Li s 14 3.710756 1 Li s + 149 3.530209 8 H s 42 3.421053 3 H s + 6 3.225056 1 Li s 94 3.025265 6 Li s + 150 -1.577693 8 H s 43 -1.532023 3 H s + + Vector 108 Occ=0.000000D+00 E= 9.631386D-01 + MO Center= 9.1D-03, 5.4D-01, 1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.941007 1 Li s 102 -13.810767 6 Li s + 42 3.180704 3 H s 149 -2.887763 8 H s + 7 -1.994797 1 Li px 9 -1.982244 1 Li pz + 96 1.926976 6 Li py 95 -1.868127 6 Li px + 97 -1.839776 6 Li pz 98 -1.835871 6 Li s + + Vector 109 Occ=0.000000D+00 E= 9.783998D-01 + MO Center= -5.1D-03, -6.1D-02, -2.3D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.207101 4 H s 32 4.172465 2 H s + 123 -2.540416 7 Li s 65 2.519425 5 Li s + 53 1.834530 4 H s 33 -1.782218 2 H s + 143 1.309731 7 Li dxz 85 -1.293850 5 Li dxz + 67 -1.130342 5 Li py 125 1.129227 7 Li py + + Vector 110 Occ=0.000000D+00 E= 9.911293D-01 + MO Center= -6.2D-03, -5.8D-01, -1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.742817 5 Li s 127 2.721955 7 Li s + 94 -2.299266 6 Li s 6 -2.154167 1 Li s + 33 -1.813468 2 H s 53 -1.772816 4 H s + 27 1.173345 1 Li dyy 115 1.044871 6 Li dyy + 150 -1.014324 8 H s 43 -0.980021 3 H s + + Vector 111 Occ=0.000000D+00 E= 1.072940D+00 + MO Center= -6.5D-03, -3.0D-01, -1.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.215755 5 Li s 123 3.204729 7 Li s + 52 -1.168546 4 H s 32 -1.143939 2 H s + 42 -1.106140 3 H s 149 -1.058136 8 H s + 108 -1.002835 6 Li dxz 20 -0.985547 1 Li dxz + 83 -0.956053 5 Li dxx 146 -0.949323 7 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.098100D+00 + MO Center= -2.3D-02, -2.7D-01, -2.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.462800 2 H s 52 4.443640 4 H s + 69 3.176897 5 Li s 127 3.191559 7 Li s + 65 -3.145291 5 Li s 123 -3.142570 7 Li s + 10 -2.520677 1 Li s 149 2.490260 8 H s + 42 2.455660 3 H s 98 -2.452636 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.122333D+00 + MO Center= -2.0D-02, -3.7D-01, 1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.758821 1 Li dyz 107 -0.740609 6 Li dxy + 110 0.741659 6 Li dyz 19 0.735314 1 Li dxy + 136 -0.588424 7 Li dxy 28 0.573132 1 Li dyz + 113 0.573344 6 Li dxy 116 -0.575145 6 Li dyz + 25 -0.562104 1 Li dxy 81 0.557351 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.135874D+00 + MO Center= 4.6D-02, 3.8D-01, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.708516 1 Li s 94 -2.572179 6 Li s + 41 2.196569 3 H s 148 -2.187662 8 H s + 14 1.492436 1 Li s 98 -1.474586 6 Li s + 102 -1.459025 6 Li s 10 1.386827 1 Li s + 47 0.996167 3 H px 154 0.993572 8 H px + + Vector 115 Occ=0.000000D+00 E= 1.164133D+00 + MO Center= 3.5D-02, 7.3D-01, 3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.121539 1 Li s 41 -2.039312 3 H s + 148 2.013369 8 H s 102 -1.972884 6 Li s + 98 -1.920898 6 Li s 149 1.749299 8 H s + 10 1.729773 1 Li s 42 -1.613858 3 H s + 150 1.359459 8 H s 43 -1.213744 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.183827D+00 + MO Center= 5.1D-03, -1.7D-02, -4.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.692406 5 Li s 102 -3.710370 6 Li s + 94 3.594135 6 Li s 6 3.546766 1 Li s + 14 -3.539924 1 Li s 131 3.474354 7 Li s + 10 2.383227 1 Li s 98 2.239629 6 Li s + 65 -1.919951 5 Li s 33 -1.874124 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.187144D+00 + MO Center= -2.9D-02, 1.1D-02, 3.3D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.625239 7 Li s 65 5.434844 5 Li s + 127 -2.324826 7 Li s 69 2.225604 5 Li s + 131 1.812398 7 Li s 141 1.777376 7 Li dxx + 146 1.758470 7 Li dzz 88 -1.726432 5 Li dzz + 83 -1.717223 5 Li dxx 73 -1.369739 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.220920D+00 + MO Center= -1.3D-03, 4.3D-01, 1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.459052 7 Li s 73 2.417361 5 Li s + 123 2.091761 7 Li s 65 -2.068758 5 Li s + 52 -1.438870 4 H s 32 1.398839 2 H s + 126 -1.390152 7 Li pz 66 1.361264 5 Li px + 68 -1.349360 5 Li pz 69 -1.337917 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.238797D+00 + MO Center= -9.4D-03, -8.2D-01, -2.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.706069 1 Li s 94 -4.724960 6 Li s + 10 3.978696 1 Li s 98 -3.943588 6 Li s + 102 1.508138 6 Li s 14 -1.484352 1 Li s + 96 -1.450067 6 Li py 8 1.377796 1 Li py + 25 1.242804 1 Li dxy 116 1.231341 6 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.240578D+00 + MO Center= 8.4D-03, 6.2D-01, 1.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.616257 7 Li s 69 5.581557 5 Li s + 123 4.453106 7 Li s 65 4.414826 5 Li s + 43 -3.419380 3 H s 14 3.272573 1 Li s + 150 -3.288630 8 H s 98 -3.218232 6 Li s + 131 -3.206513 7 Li s 73 -3.182585 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.243682D+00 + MO Center= 9.2D-03, -1.2D-01, 8.6D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.348297 1 Li pz 95 1.325892 6 Li px + 97 -1.301940 6 Li pz 7 -1.213012 1 Li px + 113 1.193495 6 Li dxy 28 1.164766 1 Li dyz + 116 -1.143665 6 Li dyz 25 -1.035771 1 Li dxy + 142 -0.968611 7 Li dxy 87 0.938499 5 Li dyz + + Vector 122 Occ=0.000000D+00 E= 1.320860D+00 + MO Center= 6.7D-02, -4.3D-01, 6.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.768339 2 H s 53 2.759239 4 H s + 94 2.555131 6 Li s 32 -2.452209 2 H s + 52 -2.447449 4 H s 6 1.977997 1 Li s + 149 -1.130119 8 H s 42 -1.084913 3 H s + 96 0.946117 6 Li py 109 -0.924286 6 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.324956D+00 + MO Center= -9.2D-02, -1.6D-01, -7.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.262044 1 Li s 94 -1.712698 6 Li s + 41 -1.525234 3 H s 148 1.475203 8 H s + 98 -0.973335 6 Li s 10 0.854179 1 Li s + 8 0.832583 1 Li py 154 -0.757075 8 H px + 156 -0.742706 8 H pz 47 -0.715651 3 H px + + Vector 124 Occ=0.000000D+00 E= 1.340669D+00 + MO Center= -1.4D-04, -3.6D-01, -7.0D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.621033 1 Li dxx 23 -0.620392 1 Li dzz + 106 0.617874 6 Li dxx 111 -0.613869 6 Li dzz + 57 0.470612 4 H px 37 -0.466876 2 H px + 59 0.456575 4 H pz 39 -0.453638 2 H pz + 156 -0.424346 8 H pz 154 0.421958 8 H px + + Vector 125 Occ=0.000000D+00 E= 1.360127D+00 + MO Center= -9.6D-03, -1.3D-01, -1.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.930909 7 Li s 65 1.919214 5 Li s + 69 -1.020175 5 Li s 127 1.021714 7 Li s + 33 -1.009244 2 H s 53 1.005559 4 H s + 73 0.826735 5 Li s 131 -0.822043 7 Li s + 79 -0.800779 5 Li dxz 137 0.803225 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.380308D+00 + MO Center= -1.1D-02, -7.6D-01, -2.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.875820 6 Li s 6 6.735834 1 Li s + 98 -2.169038 6 Li s 102 2.168234 6 Li s + 10 2.127283 1 Li s 14 -2.104081 1 Li s + 115 2.030629 6 Li dyy 27 -2.011893 1 Li dyy + 114 -1.700848 6 Li dxz 26 1.676240 1 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.398121D+00 + MO Center= -2.4D-04, 5.0D-02, 1.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.415853 1 Li s 123 -1.999054 7 Li s + 65 -1.980731 5 Li s 94 1.955036 6 Li s + 102 -1.226905 6 Li s 131 1.213988 7 Li s + 14 -1.193384 1 Li s 73 1.188511 5 Li s + 32 -0.768765 2 H s 52 -0.762320 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.408740D+00 + MO Center= 2.0D-02, 4.8D-01, 2.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.621772 3 H px 156 0.623044 8 H pz + 49 -0.608397 3 H pz 154 -0.590632 8 H px + 135 -0.562631 7 Li dxx 82 0.551137 5 Li dzz + 77 -0.519881 5 Li dxx 140 0.510768 7 Li dzz + 78 0.435375 5 Li dxy 139 -0.435140 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.433528D+00 + MO Center= 1.6D-02, 5.9D-01, 2.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.993969 1 Li s 102 -6.962010 6 Li s + 41 -4.072092 3 H s 148 4.046293 8 H s + 43 2.889662 3 H s 150 -2.846090 8 H s + 42 -2.769688 3 H s 149 2.760840 8 H s + 94 -2.414587 6 Li s 6 2.377382 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.464479D+00 + MO Center= -1.9D-02, -6.8D-01, -2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.475306 5 Li s 131 -5.488617 7 Li s + 123 -2.895587 7 Li s 65 2.878794 5 Li s + 33 -1.700459 2 H s 53 1.700697 4 H s + 86 -1.685293 5 Li dyy 144 1.685659 7 Li dyy + 146 1.535353 7 Li dzz 83 -1.516686 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.498658D+00 + MO Center= -5.1D-03, -2.5D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.417902 1 Li s 94 4.423579 6 Li s + 65 3.580217 5 Li s 123 3.534810 7 Li s + 102 -2.483894 6 Li s 73 2.367861 5 Li s + 14 -2.327327 1 Li s 131 2.325721 7 Li s + 69 -2.196543 5 Li s 127 -2.200227 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.547590D+00 + MO Center= 7.9D-03, 6.9D-01, 1.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.135133 5 Li s 131 -2.123030 7 Li s + 123 -1.223182 7 Li s 65 1.205465 5 Li s + 86 -0.836568 5 Li dyy 139 -0.835561 7 Li dyz + 144 0.839667 7 Li dyy 78 0.802458 5 Li dxy + 81 -0.775585 5 Li dyz 136 0.778748 7 Li dxy + + Vector 133 Occ=0.000000D+00 E= 1.601852D+00 + MO Center= -5.6D-03, 2.1D-02, -3.5D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.238084 1 Li s 94 12.135357 6 Li s + 65 11.744348 5 Li s 123 11.768797 7 Li s + 86 -4.567228 5 Li dyy 144 -4.578762 7 Li dyy + 24 -4.507113 1 Li dxx 29 -4.499721 1 Li dzz + 112 -4.462761 6 Li dxx 117 -4.446544 6 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.658987D+00 + MO Center= 1.7D-02, 7.4D-01, 6.9D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.887911 5 Li s 123 -15.816828 7 Li s + 86 -6.526870 5 Li dyy 144 6.491033 7 Li dyy + 83 -6.299088 5 Li dxx 88 -6.282490 5 Li dzz + 146 6.289362 7 Li dzz 141 6.240521 7 Li dxx + 73 3.699746 5 Li s 131 -3.715420 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.719124D+00 + MO Center= 1.0D-01, -2.9D-01, 1.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.788132 6 Li s 6 11.729806 1 Li s + 123 -8.815003 7 Li s 65 -8.733470 5 Li s + 115 -6.045966 6 Li dyy 112 -5.812593 6 Li dxx + 117 -5.806321 6 Li dzz 27 -5.045470 1 Li dyy + 102 4.893431 6 Li s 24 -4.811112 1 Li dxx + + Vector 136 Occ=0.000000D+00 E= 1.724467D+00 + MO Center= -1.3D-01, -1.1D+00, -1.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.766208 1 Li s 102 -17.204667 6 Li s + 6 14.036380 1 Li s 94 -12.108029 6 Li s + 24 -6.967052 1 Li dxx 29 -6.947282 1 Li dzz + 27 -6.342516 1 Li dyy 112 6.134402 6 Li dxx + 117 6.109480 6 Li dzz 115 5.526817 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.272389D+00 + MO Center= 3.8D-02, 1.3D+00, 4.5D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.519101 8 H s 41 5.490492 3 H s + 6 -2.715697 1 Li s 94 2.722084 6 Li s + 149 2.635984 8 H s 42 -2.620398 3 H s + 154 1.480200 8 H px 47 1.466853 3 H px + 156 1.454785 8 H pz 49 1.445239 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.451608D+00 + MO Center= 1.4D-02, 3.6D-01, 2.5D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.365823 4 H s 32 2.326085 2 H s + 42 -1.839138 3 H s 149 -1.757215 8 H s + 51 -1.377079 4 H s 31 -1.351579 2 H s + 41 1.335444 3 H s 148 1.251391 8 H s + 40 -0.870123 3 H s 147 -0.852023 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.540142D+00 + MO Center= -1.6D-02, -7.7D-01, -1.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.108753 2 H s 52 -3.090843 4 H s + 31 -2.187307 2 H s 51 2.187916 4 H s + 131 -1.825663 7 Li s 73 1.800035 5 Li s + 30 1.177000 2 H s 50 -1.176417 4 H s + 33 -1.116709 2 H s 53 1.121269 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.586937D+00 + MO Center= -3.1D-03, 1.6D-01, 1.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.084560 6 Li s 73 -1.946837 5 Li s + 131 -1.942026 7 Li s 14 1.927900 1 Li s + 31 1.689794 2 H s 42 -1.671161 3 H s + 51 1.667799 4 H s 149 -1.577294 8 H s + 33 1.361843 2 H s 53 1.351845 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.052603D+00 + MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.616678 5 Li s 127 1.623212 7 Li s + 14 1.435617 1 Li s 131 -1.321133 7 Li s + 73 -1.305690 5 Li s 43 -1.187631 3 H s + 102 1.138034 6 Li s 150 -1.111820 8 H s + 94 -1.093580 6 Li s 6 -1.084204 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.485628D+00 + MO Center= 2.4D-02, -8.4D-01, -6.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.674000 1 Li s 94 -1.658921 6 Li s + 98 1.058409 6 Li s 10 -1.035252 1 Li s + 102 0.922510 6 Li s 14 -0.900533 1 Li s + 54 -0.674428 4 H px 56 -0.663543 4 H pz + 34 -0.645626 2 H px 36 -0.635511 2 H pz + + Vector 143 Occ=0.000000D+00 E= 3.491139D+00 + MO Center= -5.7D-02, -8.6D-01, 2.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.680828 2 H px 36 0.666652 2 H pz + 9 -0.660578 1 Li pz 97 0.661694 6 Li pz + 95 -0.656470 6 Li px 54 -0.649209 4 H px + 7 0.645407 1 Li px 56 -0.642166 4 H pz + 37 -0.619281 2 H px 39 -0.606041 2 H pz + + Vector 144 Occ=0.000000D+00 E= 3.528443D+00 + MO Center= -2.0D-02, -8.8D-01, -1.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.538083 5 Li s 123 -1.540196 7 Li s + 73 -0.785528 5 Li s 131 0.783261 7 Li s + 35 -0.769473 2 H py 55 0.771103 4 H py + 38 0.754347 2 H py 58 -0.756228 4 H py + 127 0.426770 7 Li s 67 -0.422124 5 Li py + + Vector 145 Occ=0.000000D+00 E= 3.559244D+00 + MO Center= -1.2D-02, -8.3D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.133888 5 Li s 123 1.120083 7 Li s + 69 -0.968969 5 Li s 127 -0.973429 7 Li s + 55 0.848006 4 H py 35 0.841580 2 H py + 58 -0.838525 4 H py 10 0.829936 1 Li s + 38 -0.831466 2 H py 98 0.816886 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.633546D+00 + MO Center= 4.0D-03, 5.7D-01, 2.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.599797 1 Li s 94 1.583715 6 Li s + 42 1.453187 3 H s 149 1.447590 8 H s + 102 1.241547 6 Li s 14 1.234943 1 Li s + 73 -1.178264 5 Li s 131 -1.168870 7 Li s + 98 -0.755084 6 Li s 10 -0.749947 1 Li s + + Vector 147 Occ=0.000000D+00 E= 3.644982D+00 + MO Center= 4.7D-04, -7.1D-01, -3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.842840 4 H s 32 1.816683 2 H s + 65 1.069696 5 Li s 123 -1.068911 7 Li s + 53 0.590977 4 H s 33 -0.580719 2 H s + 56 0.550243 4 H pz 34 -0.530716 2 H px + 35 -0.527277 2 H py 55 0.525603 4 H py + + Vector 148 Occ=0.000000D+00 E= 3.684001D+00 + MO Center= 4.3D-02, 1.3D+00, 4.7D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.128839 5 Li s 123 -2.133532 7 Li s + 73 -0.796154 5 Li s 131 0.791952 7 Li s + 156 0.688958 8 H pz 49 0.679015 3 H pz + 153 -0.678188 8 H pz 154 -0.681324 8 H px + 47 -0.669719 3 H px 151 0.668480 8 H px + + Vector 149 Occ=0.000000D+00 E= 3.776553D+00 + MO Center= 5.1D-02, 1.4D+00, 5.7D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.062051 6 Li s 14 3.870003 1 Li s + 94 1.642326 6 Li s 6 -1.548056 1 Li s + 149 -1.160417 8 H s 42 1.062618 3 H s + 152 -0.953755 8 H py 155 0.903775 8 H py + 45 0.895787 3 H py 48 -0.866774 3 H py + + Vector 150 Occ=0.000000D+00 E= 3.778027D+00 + MO Center= 2.6D-02, 1.4D+00, 3.3D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.709599 3 H pz 47 -0.685480 3 H px + 44 0.678190 3 H px 46 -0.678665 3 H pz + 154 0.679448 8 H px 156 -0.669448 8 H pz + 153 0.664678 8 H pz 151 -0.651493 8 H px + 102 -0.223581 6 Li s 14 0.205356 1 Li s + + Vector 151 Occ=0.000000D+00 E= 3.840665D+00 + MO Center= -1.8D-02, -8.7D-02, -7.6D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.749032 2 H s 52 2.731886 4 H s + 102 1.768246 6 Li s 14 1.746948 1 Li s + 73 -1.661453 5 Li s 131 -1.657293 7 Li s + 42 1.451201 3 H s 69 1.438868 5 Li s + 127 1.442049 7 Li s 149 1.358998 8 H s + + Vector 152 Occ=0.000000D+00 E= 4.305769D+00 + MO Center= 7.6D-03, 4.5D-02, -6.0D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.639048 5 Li s 123 2.620663 7 Li s + 94 -1.585989 6 Li s 6 -1.572081 1 Li s + 60 -0.889224 5 Li s 118 -0.881105 7 Li s + 61 0.813383 5 Li s 119 0.806723 7 Li s + 1 0.756553 1 Li s 89 0.759265 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.349573D+00 + MO Center= 4.4D-03, 8.6D-01, 2.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.970845 7 Li s 65 2.946893 5 Li s + 118 1.165193 7 Li s 60 -1.156391 5 Li s + 119 -1.034510 7 Li s 61 1.026113 5 Li s + 138 0.704636 7 Li dyy 80 -0.699945 5 Li dyy + 135 0.679345 7 Li dxx 140 0.679765 7 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.358162D+00 + MO Center= -3.5D-02, -9.5D-01, -3.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.317144 1 Li s 94 -3.259397 6 Li s + 14 -2.013058 1 Li s 102 1.985426 6 Li s + 98 1.222285 6 Li s 10 -1.207976 1 Li s + 1 -1.155643 1 Li s 89 1.133498 6 Li s + 2 1.061936 1 Li s 90 -1.044269 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.405079D+00 + MO Center= 1.2D-02, -2.7D-01, 5.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.279104 5 Li s 123 2.276854 7 Li s + 94 2.240950 6 Li s 6 2.196762 1 Li s + 89 -0.888725 6 Li s 1 -0.862363 1 Li s + 60 -0.733931 5 Li s 90 0.729046 6 Li s + 118 -0.729935 7 Li s 2 0.701458 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.501521D+00 + MO Center= 3.3D-02, 1.3D+00, 4.0D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.814574 6 Li s 14 2.784200 1 Li s + 41 -1.590186 3 H s 148 1.591391 8 H s + 42 -1.576451 3 H s 149 1.568742 8 H s + 43 1.144283 3 H s 150 -1.129523 8 H s + 154 -1.087451 8 H px 47 -1.079578 3 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284740D+00 - MO Center= 1.1D+00, 8.5D-01, -1.1D+00, r^2= 5.9D-01 + Vector 1 Occ=1.000000D+00 E=-2.283681D+00 + MO Center= 1.2D+00, 8.6D-01, -1.2D+00, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.608507 5 Li s 61 0.392027 5 Li s + 60 0.609366 5 Li s 61 0.392714 5 Li s + 118 0.118253 7 Li s 119 0.076689 7 Li s + 65 0.059015 5 Li s 86 -0.054760 5 Li dyy + 83 -0.054075 5 Li dxx 88 -0.054065 5 Li dzz + 73 0.047352 5 Li s 66 0.040620 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.284562D+00 - MO Center= -1.1D+00, 8.3D-01, 1.2D+00, r^2= 5.9D-01 + Vector 2 Occ=1.000000D+00 E=-2.283517D+00 + MO Center= -1.1D+00, 8.5D-01, 1.2D+00, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.608570 7 Li s 119 0.391844 7 Li s + 118 0.609424 7 Li s 119 0.392532 7 Li s + 60 -0.118559 5 Li s 61 -0.075884 5 Li s + 123 0.064802 7 Li s 144 -0.056529 7 Li dyy + 146 -0.054648 7 Li dzz 141 -0.053933 7 Li dxx + 131 0.044388 7 Li s 126 0.039058 7 Li pz - Vector 3 Occ=1.000000D+00 E=-2.265824D+00 - MO Center= -1.8D-01, -1.0D+00, -1.8D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.263898D+00 + MO Center= -2.5D-01, -1.1D+00, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.475409 1 Li s 89 0.397758 6 Li s - 2 0.306048 1 Li s 90 0.256445 6 Li s + 1 0.491274 1 Li s 89 0.378024 6 Li s + 2 0.316585 1 Li s 90 0.244228 6 Li s + 6 0.071879 1 Li s 94 0.066191 6 Li s + 24 -0.046577 1 Li dxx 29 -0.046582 1 Li dzz + 27 -0.044316 1 Li dyy 10 0.038720 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.264830D+00 - MO Center= 1.4D-01, -1.0D+00, 1.3D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.262988D+00 + MO Center= 2.1D-01, -1.1D+00, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.476257 6 Li s 1 -0.398764 1 Li s - 90 0.304196 6 Li s 14 -0.301984 1 Li s - 102 0.303124 6 Li s 2 -0.254322 1 Li s + 89 0.492060 6 Li s 1 -0.379041 1 Li s + 90 0.314602 6 Li s 14 -0.278475 1 Li s + 102 0.279540 6 Li s 2 -0.241727 1 Li s + 98 0.087008 6 Li s 10 -0.079033 1 Li s + 112 -0.051551 6 Li dxx 117 -0.051215 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.679007D-01 - MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 9.2D-01 + Vector 5 Occ=1.000000D+00 E=-6.589229D-01 + MO Center= 3.3D-02, 1.3D+00, 4.0D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.239725 3 H s 148 0.239642 8 H s - 40 0.188448 3 H s 147 0.188298 8 H s - 42 0.173734 3 H s 149 0.172681 8 H s + 41 0.239284 3 H s 148 0.239197 8 H s + 40 0.186755 3 H s 147 0.186601 8 H s + 42 0.176459 3 H s 149 0.175341 8 H s + 65 0.081290 5 Li s 123 0.081328 7 Li s + 69 0.064917 5 Li s 127 0.065054 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.700427D-01 - MO Center= -1.8D-02, -7.7D-01, -1.6D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.679346D-01 + MO Center= -1.7D-02, -7.6D-01, -1.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.248272 2 H s 52 0.247568 4 H s - 31 0.191201 2 H s 51 0.190571 4 H s - 6 0.183194 1 Li s 94 0.182391 6 Li s + 32 0.248764 2 H s 52 0.248184 4 H s + 31 0.189924 2 H s 51 0.189365 4 H s + 6 0.179283 1 Li s 94 0.178596 6 Li s + 30 0.149580 2 H s 50 0.149171 4 H s + 65 0.101767 5 Li s 123 0.101897 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.311972D-01 - MO Center= -1.3D-02, -8.0D-01, -2.2D-02, r^2= 3.2D+00 + Vector 7 Occ=1.000000D+00 E=-4.267638D-01 + MO Center= -1.3D-02, -8.0D-01, -2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.256148 2 H s 52 -0.256803 4 H s - 31 0.211073 2 H s 51 -0.211557 4 H s - 30 0.162400 2 H s 50 -0.162801 4 H s + 32 0.257568 2 H s 52 -0.258166 4 H s + 31 0.210235 2 H s 51 -0.210640 4 H s + 30 0.162676 2 H s 50 -0.163033 4 H s + 65 -0.123230 5 Li s 123 0.122738 7 Li s + 73 -0.088452 5 Li s 131 0.088710 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.540272D-01 - MO Center= 2.7D-03, 4.7D-01, 5.0D-03, r^2= 7.0D+00 + Vector 8 Occ=0.000000D+00 E=-1.520892D-01 + MO Center= 2.9D-03, 4.6D-01, 5.2D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.789130 6 Li s 14 0.769174 1 Li s - 42 0.359526 3 H s 149 -0.357770 8 H s - 6 0.240573 1 Li s 94 -0.238683 6 Li s - 98 -0.209435 6 Li s 10 0.207027 1 Li s + 102 -0.820556 6 Li s 14 0.803286 1 Li s + 42 0.351531 3 H s 149 -0.349887 8 H s + 6 0.236413 1 Li s 94 -0.234457 6 Li s + 98 -0.221835 6 Li s 10 0.220111 1 Li s + 43 0.141094 3 H s 150 -0.139315 8 H s - Vector 9 Occ=0.000000D+00 E=-1.240415D-01 - MO Center= 2.4D-02, 6.9D-01, 1.4D-02, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E=-1.232265D-01 + MO Center= 2.3D-02, 6.2D-01, 1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.196663 5 Li s 123 0.194403 7 Li s - 69 0.193349 5 Li s 127 0.190551 7 Li s - 33 0.164995 2 H s 53 0.164260 4 H s + 65 0.190476 5 Li s 69 0.189398 5 Li s + 123 0.188129 7 Li s 127 0.186769 7 Li s + 33 0.166345 2 H s 53 0.165755 4 H s + 102 0.136504 6 Li s 52 -0.123039 4 H s + 32 -0.122312 2 H s 14 0.119137 1 Li s - Vector 10 Occ=0.000000D+00 E=-1.108611D-01 - MO Center= 2.2D-03, -2.0D+00, -9.3D-02, r^2= 8.0D+00 + Vector 10 Occ=0.000000D+00 E=-1.108111D-01 + MO Center= -2.6D-02, -1.9D+00, -6.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.578795 1 Li s 102 0.580559 6 Li s - 73 -0.569532 5 Li s 131 -0.512132 7 Li s - 69 -0.404980 5 Li s 127 -0.367207 7 Li s - 65 -0.351075 5 Li s 10 0.325846 1 Li s - 98 0.318875 6 Li s 123 -0.318217 7 Li s + 14 0.571756 1 Li s 102 0.569670 6 Li s + 73 -0.542068 5 Li s 131 -0.527315 7 Li s + 69 -0.390119 5 Li s 127 -0.378715 7 Li s + 10 0.332551 1 Li s 65 -0.333277 5 Li s + 98 0.325615 6 Li s 123 -0.323615 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.103304D-01 - MO Center= -9.6D-03, 1.5D+00, 9.4D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.096735D-01 + MO Center= 1.7D-02, 1.5D+00, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.875229 7 Li s 73 0.835597 5 Li s - 127 -0.545710 7 Li s 69 0.517158 5 Li s - 123 -0.475168 7 Li s 65 0.450893 5 Li s - 52 -0.199192 4 H s 32 0.196006 2 H s - 33 0.170089 2 H s 53 -0.164707 4 H s + 131 -0.862319 7 Li s 73 0.849783 5 Li s + 127 -0.529983 7 Li s 69 0.520557 5 Li s + 123 -0.459871 7 Li s 65 0.452349 5 Li s + 32 0.195789 2 H s 52 -0.196104 4 H s + 33 0.172906 2 H s 53 -0.172120 4 H s - Vector 12 Occ=0.000000D+00 E=-9.060920D-02 - MO Center= -2.1D-02, -8.7D-02, -2.4D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.940474D-02 + MO Center= -1.8D-02, -9.5D-02, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.218835 1 Li pz 97 0.216561 6 Li pz - 7 0.215213 1 Li px 95 -0.213090 6 Li px - 124 0.171623 7 Li px 68 -0.168943 5 Li pz - 66 -0.166317 5 Li px 13 -0.163850 1 Li pz - 101 0.163736 6 Li pz 126 0.162779 7 Li pz + 9 -0.216226 1 Li pz 97 0.214137 6 Li pz + 7 0.212521 1 Li px 95 -0.210598 6 Li px + 13 -0.168834 1 Li pz 101 0.168547 6 Li pz + 124 0.168576 7 Li px 11 0.166324 1 Li px + 68 -0.165578 5 Li pz 66 -0.164223 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.454945D-02 - MO Center= -5.0D-01, -1.2D+00, -4.9D-01, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-8.424424D-02 + MO Center= -3.3D-01, -1.2D+00, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.156065 1 Li s 10 1.213766 1 Li s - 102 -1.181292 6 Li s 43 -0.994750 3 H s - 98 -0.957919 6 Li s 150 0.880560 8 H s - 73 -0.489563 5 Li s 131 -0.489393 7 Li s - 6 0.377029 1 Li s 42 -0.362373 3 H s + 14 2.030191 1 Li s 102 -1.434812 6 Li s + 10 1.146531 1 Li s 98 -1.000591 6 Li s + 43 -0.952171 3 H s 150 0.884755 8 H s + 6 0.357750 1 Li s 42 -0.349846 3 H s + 149 0.315593 8 H s 94 -0.308750 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.319877D-02 - MO Center= 4.9D-01, 4.3D-01, 4.8D-01, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-8.248815D-02 + MO Center= 3.2D-01, 5.2D-01, 3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.380821 6 Li s 131 -1.958613 7 Li s - 73 -1.947101 5 Li s 14 1.512856 1 Li s - 98 0.845294 6 Li s 150 -0.493984 8 H s - 33 -0.430580 2 H s 53 -0.432356 4 H s - 104 0.321948 6 Li py 16 0.316553 1 Li py + 102 2.173659 6 Li s 131 -1.900397 7 Li s + 73 -1.885831 5 Li s 14 1.595093 1 Li s + 98 0.699731 6 Li s 33 -0.424443 2 H s + 53 -0.426527 4 H s 150 -0.394868 8 H s + 10 0.318234 1 Li s 104 0.319787 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.327731D-02 - MO Center= 7.7D-02, 1.5D+00, 1.7D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.282259D-02 + MO Center= 7.9D-02, 1.5D+00, 7.9D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.503668 1 Li s 98 0.467872 6 Li s - 43 -0.298726 3 H s 6 0.286034 1 Li s - 94 0.279134 6 Li s 71 0.266964 5 Li py - 129 0.264527 7 Li py 33 -0.257810 2 H s - 53 -0.259066 4 H s 150 -0.251563 8 H s + 10 0.509340 1 Li s 98 0.482198 6 Li s + 43 -0.294190 3 H s 6 0.283290 1 Li s + 94 0.277887 6 Li s 71 0.269388 5 Li py + 53 -0.265004 4 H s 129 0.266298 7 Li py + 33 -0.263173 2 H s 150 -0.255967 8 H s - Vector 16 Occ=0.000000D+00 E=-6.030565D-02 - MO Center= -3.3D-02, -1.1D+00, 1.8D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-6.032187D-02 + MO Center= -4.1D-02, -1.1D+00, 2.2D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.715857 5 Li s 127 -0.711730 7 Li s - 133 -0.371194 7 Li py 75 0.363077 5 Li py - 65 0.337737 5 Li s 123 -0.334661 7 Li s - 129 -0.207882 7 Li py 71 0.201318 5 Li py - 72 0.199923 5 Li pz 128 -0.199887 7 Li px + 69 0.714160 5 Li s 127 -0.709630 7 Li s + 133 -0.365126 7 Li py 75 0.356823 5 Li py + 65 0.333353 5 Li s 123 -0.329995 7 Li s + 129 -0.202849 7 Li py 72 0.196518 5 Li pz + 128 -0.197266 7 Li px 71 0.195431 5 Li py - Vector 17 Occ=0.000000D+00 E=-5.220741D-02 - MO Center= -9.1D-02, 1.9D+00, -8.3D-02, r^2= 5.3D+01 + Vector 17 Occ=0.000000D+00 E=-5.172553D-02 + MO Center= -8.5D-02, 1.8D+00, -7.8D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.509598 6 Li s 14 10.411146 1 Li s - 98 -1.711976 6 Li s 10 1.687587 1 Li s - 15 1.268226 1 Li px 17 1.249158 1 Li pz - 103 1.250480 6 Li px 105 1.230669 6 Li pz - 132 0.671066 7 Li px 76 0.660818 5 Li pz + 102 -10.279480 6 Li s 14 10.192619 1 Li s + 98 -1.671333 6 Li s 10 1.650773 1 Li s + 15 1.263006 1 Li px 17 1.244747 1 Li pz + 103 1.243782 6 Li px 105 1.224285 6 Li pz + 132 0.663857 7 Li px 76 0.653854 5 Li pz - Vector 18 Occ=0.000000D+00 E=-5.062026D-02 - MO Center= 1.1D-01, 3.1D-01, 1.1D-01, r^2= 6.6D+01 + Vector 18 Occ=0.000000D+00 E=-5.016087D-02 + MO Center= 1.1D-01, 1.8D-01, 1.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.454057 5 Li s 131 1.442397 7 Li s - 102 -0.921338 6 Li s 104 -0.470036 6 Li py - 103 0.459467 6 Li px 105 0.451279 6 Li pz - 16 -0.412518 1 Li py 15 -0.397081 1 Li px - 17 -0.391218 1 Li pz 14 -0.278482 1 Li s + 73 1.507519 5 Li s 131 1.501568 7 Li s + 102 -0.937370 6 Li s 104 -0.481933 6 Li py + 103 0.456293 6 Li px 105 0.447528 6 Li pz + 16 -0.424820 1 Li py 15 -0.402601 1 Li px + 17 -0.397299 1 Li pz 14 -0.363879 1 Li s - Vector 19 Occ=0.000000D+00 E=-4.348367D-02 - MO Center= 9.4D-02, 4.0D+00, 7.4D-02, r^2= 5.8D+01 + Vector 19 Occ=0.000000D+00 E=-4.312785D-02 + MO Center= 9.2D-02, 4.0D+00, 7.2D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.380816 5 Li s 131 -9.282390 7 Li s - 75 -2.071603 5 Li py 133 2.040659 7 Li py - 134 1.659673 7 Li pz 74 -1.639996 5 Li px - 76 1.583887 5 Li pz 132 -1.554548 7 Li px - 105 0.710380 6 Li pz 15 -0.691675 1 Li px + 73 8.904671 5 Li s 131 -8.820419 7 Li s + 75 -1.988212 5 Li py 133 1.959106 7 Li py + 134 1.628427 7 Li pz 74 -1.609070 5 Li px + 76 1.555767 5 Li pz 132 -1.528223 7 Li px + 105 0.665294 6 Li pz 15 -0.648573 1 Li px - Vector 20 Occ=0.000000D+00 E=-4.221562D-02 - MO Center= -1.1D-01, -3.3D+00, -1.0D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.200683D-02 + MO Center= -1.0D-01, -3.3D+00, -9.6D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.441302 1 Li s 131 -14.302206 7 Li s - 73 -14.107640 5 Li s 102 13.841497 6 Li s - 104 3.016600 6 Li py 16 2.991804 1 Li py - 133 1.940630 7 Li py 75 1.926318 5 Li py - 134 1.889823 7 Li pz 74 1.831246 5 Li px + 14 13.279257 1 Li s 131 -13.186701 7 Li s + 73 -12.969350 5 Li s 102 12.774944 6 Li s + 104 2.880513 6 Li py 16 2.853032 1 Li py + 133 1.834451 7 Li py 75 1.817010 5 Li py + 134 1.789535 7 Li pz 74 1.729683 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.850933D-02 - MO Center= -4.7D-02, 9.2D-01, -4.4D-02, r^2= 6.9D+01 + Vector 21 Occ=0.000000D+00 E=-3.803331D-02 + MO Center= -4.4D-02, 9.1D-01, -4.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.351056 7 Li px 76 1.325289 5 Li pz - 74 1.297106 5 Li px 134 -1.267567 7 Li pz - 131 -0.370472 7 Li s 73 0.326059 5 Li s - 101 0.179923 6 Li pz 99 -0.176314 6 Li px - 13 -0.172537 1 Li pz 11 0.169189 1 Li px + 132 -1.320034 7 Li px 76 1.288781 5 Li pz + 74 1.276712 5 Li px 134 -1.241510 7 Li pz + 131 -0.366420 7 Li s 73 0.280526 5 Li s + 101 0.181343 6 Li pz 99 -0.177531 6 Li px + 13 -0.173807 1 Li pz 11 0.169708 1 Li px - Vector 22 Occ=0.000000D+00 E=-3.792742D-02 - MO Center= -2.6D-01, 9.9D-01, -2.4D-01, r^2= 7.1D+01 + Vector 22 Occ=0.000000D+00 E=-3.747156D-02 + MO Center= -2.8D-01, 1.1D+00, -2.6D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.310265 1 Li s 73 -3.892374 5 Li s - 131 -3.890708 7 Li s 102 2.399411 6 Li s - 75 1.534170 5 Li py 133 1.529880 7 Li py - 15 1.466190 1 Li px 17 1.436692 1 Li pz - 103 -1.009541 6 Li px 105 -0.995802 6 Li pz + 14 5.516416 1 Li s 131 -4.138788 7 Li s + 73 -4.084167 5 Li s 102 2.653597 6 Li s + 75 1.571939 5 Li py 133 1.576398 7 Li py + 15 1.474701 1 Li px 17 1.450651 1 Li pz + 103 -1.014894 6 Li px 105 -0.990830 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.701351D-02 - MO Center= 2.5D-01, -3.1D+00, 2.2D-01, r^2= 6.7D+01 + Vector 23 Occ=0.000000D+00 E=-3.670661D-02 + MO Center= 2.6D-01, -3.1D+00, 2.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -21.041484 6 Li s 14 20.000562 1 Li s - 105 3.304787 6 Li pz 103 3.283317 6 Li px - 17 3.195255 1 Li pz 15 3.132258 1 Li px - 104 -2.397551 6 Li py 16 2.089052 1 Li py - 98 -0.849939 6 Li s 10 0.795900 1 Li s + 102 -19.642752 6 Li s 14 18.631577 1 Li s + 105 3.242304 6 Li pz 17 3.131565 1 Li pz + 103 3.039265 6 Li px 15 2.880597 1 Li px + 104 -2.342735 6 Li py 16 2.042674 1 Li py + 73 1.231168 5 Li s 98 -0.843696 6 Li s - Vector 24 Occ=0.000000D+00 E=-3.668575D-02 - MO Center= -2.8D-02, -2.3D+00, -3.0D-02, r^2= 4.5D+01 + Vector 24 Occ=0.000000D+00 E=-3.654787D-02 + MO Center= -2.3D-02, -2.3D+00, -2.4D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.506285 5 Li s 131 -14.546751 7 Li s - 75 -3.066448 5 Li py 133 3.077415 7 Li py - 15 -2.725404 1 Li px 17 2.651371 1 Li pz - 103 -2.659612 6 Li px 105 2.578898 6 Li pz - 134 0.606108 7 Li pz 74 -0.594114 5 Li px + 131 -13.360165 7 Li s 73 13.277306 5 Li s + 133 2.987566 7 Li py 75 -2.967285 5 Li py + 15 -2.714871 1 Li px 103 -2.661938 6 Li px + 17 2.418144 1 Li pz 105 2.353615 6 Li pz + 102 1.125740 6 Li s 14 -1.043255 1 Li s - Vector 25 Occ=0.000000D+00 E=-3.045165D-02 - MO Center= -5.1D-03, -1.2D+00, -6.1D-03, r^2= 7.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.032773D-02 + MO Center= -7.6D-03, -1.2D+00, -7.6D-03, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -5.179619 6 Li px 105 5.173962 6 Li pz - 17 -5.130385 1 Li pz 15 5.007423 1 Li px - 74 3.552002 5 Li px 132 -3.406033 7 Li px - 134 -3.405782 7 Li pz 76 3.387329 5 Li pz - 99 -0.338671 6 Li px 101 0.339342 6 Li pz + 105 4.961566 6 Li pz 17 -4.930816 1 Li pz + 103 -4.952027 6 Li px 15 4.804398 1 Li px + 74 3.390175 5 Li px 132 -3.272910 7 Li px + 134 -3.274805 7 Li pz 76 3.255504 5 Li pz + 101 0.342756 6 Li pz 13 -0.340052 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.020490D-02 - MO Center= 1.6D-01, 7.7D-01, 3.1D-02, r^2= 7.2D+01 + Vector 26 Occ=0.000000D+00 E=-2.973686D-02 + MO Center= 9.2D-01, 4.4D-01, 7.2D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.840362 1 Li s 131 -20.522298 7 Li s - 73 -20.272117 5 Li s 102 20.062934 6 Li s - 75 3.811740 5 Li py 133 3.731579 7 Li py - 104 3.079903 6 Li py 16 2.636331 1 Li py - 134 1.427570 7 Li pz 76 -1.334858 5 Li pz + 14 19.633380 1 Li s 131 -18.915737 7 Li s + 73 -18.313417 5 Li s 102 17.685736 6 Li s + 104 5.367683 6 Li py 75 3.573075 5 Li py + 133 3.502161 7 Li py 132 -2.500918 7 Li px + 76 -2.352822 5 Li pz 15 2.327084 1 Li px - Vector 27 Occ=0.000000D+00 E=-2.997064D-02 - MO Center= -7.4D-02, -6.2D-01, -6.8D-02, r^2= 7.6D+01 + Vector 27 Occ=0.000000D+00 E=-2.972662D-02 + MO Center= -8.0D-01, -3.6D-01, -8.0D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.033415 1 Li py 104 -6.674100 6 Li py - 105 -3.426753 6 Li pz 103 -3.318911 6 Li px - 132 3.268328 7 Li px 134 3.276129 7 Li pz - 74 3.242248 5 Li px 15 -3.166324 1 Li px - 76 3.121656 5 Li pz 17 -2.967804 1 Li pz + 102 9.635072 6 Li s 131 -8.374560 7 Li s + 73 -8.225380 5 Li s 16 7.319239 1 Li py + 14 7.005638 1 Li s 104 -4.716722 6 Li py + 105 -3.526143 6 Li pz 134 3.450632 7 Li pz + 103 -3.423954 6 Li px 74 3.346585 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.928190D-02 - MO Center= -3.4D-02, 5.1D-01, 9.1D-02, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E=-2.900479D-02 + MO Center= -8.0D-02, 4.4D-01, 1.3D-01, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.698413 5 Li s 131 -23.048447 7 Li s - 76 5.101518 5 Li pz 132 -4.959215 7 Li px - 74 -4.903978 5 Li px 134 4.926154 7 Li pz - 133 -1.127232 7 Li py 75 0.959938 5 Li py - 127 0.497854 7 Li s 69 -0.490455 5 Li s + 73 22.974558 5 Li s 131 -22.221817 7 Li s + 76 4.922835 5 Li pz 132 -4.776489 7 Li px + 74 -4.739886 5 Li px 134 4.763414 7 Li pz + 133 -1.087947 7 Li py 75 0.895337 5 Li py + 69 -0.541647 5 Li s 127 0.542242 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.611301D-02 - MO Center= 1.1D-02, 1.7D+00, 1.5D-02, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.578949D-02 + MO Center= 9.5D-03, 1.7D+00, 1.7D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 29.414367 6 Li s 73 -28.951904 5 Li s - 131 -29.041629 7 Li s 14 27.551153 1 Li s - 75 5.153159 5 Li py 133 5.104911 7 Li py - 134 3.726821 7 Li pz 74 3.637690 5 Li px - 104 3.631437 6 Li py 76 -3.573075 5 Li pz + 102 26.533895 6 Li s 73 -26.107587 5 Li s + 131 -26.208322 7 Li s 14 24.702553 1 Li s + 75 4.805059 5 Li py 133 4.772416 7 Li py + 134 3.485889 7 Li pz 74 3.409662 5 Li px + 76 -3.339882 5 Li pz 132 -3.333898 7 Li px - Vector 30 Occ=0.000000D+00 E=-2.222902D-02 - MO Center= 1.6D-02, 7.3D-01, 1.7D-02, r^2= 9.4D+01 + Vector 30 Occ=0.000000D+00 E=-2.190716D-02 + MO Center= 2.1D-02, 7.1D-01, 2.1D-02, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 114.953799 1 Li s 102 -115.075922 6 Li s - 15 13.535777 1 Li px 17 13.342074 1 Li pz - 103 13.335909 6 Li px 105 13.090759 6 Li pz - 104 -7.084638 6 Li py 16 6.170725 1 Li py - 74 3.726541 5 Li px 132 3.728309 7 Li px + 14 111.421040 1 Li s 102 -111.505966 6 Li s + 15 13.291433 1 Li px 17 13.099256 1 Li pz + 103 13.085529 6 Li px 105 12.843162 6 Li pz + 104 -7.054343 6 Li py 16 6.117678 1 Li py + 74 3.655586 5 Li px 132 3.651414 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.788405D-02 - MO Center= -4.0D-02, -2.8D+00, -4.0D-02, r^2= 6.8D+01 + Vector 31 Occ=0.000000D+00 E=-1.730811D-02 + MO Center= -2.5D-02, -2.9D+00, -7.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 50.232778 6 Li s 14 49.213340 1 Li s - 73 -49.423325 5 Li s 131 -48.900925 7 Li s - 104 8.955467 6 Li py 16 8.553351 1 Li py - 75 6.390769 5 Li py 133 6.264592 7 Li py - 15 4.916965 1 Li px 17 4.812473 1 Li pz + 102 49.661485 6 Li s 131 -49.444125 7 Li s + 14 49.067762 1 Li s 73 -48.176456 5 Li s + 104 9.035097 6 Li py 16 8.645106 1 Li py + 133 6.580458 7 Li py 75 6.429609 5 Li py + 17 4.913782 1 Li pz 15 4.846304 1 Li px - Vector 32 Occ=0.000000D+00 E=-1.697268D-02 - MO Center= -1.7D-02, -3.3D-01, -1.8D-02, r^2= 7.7D+01 + Vector 32 Occ=0.000000D+00 E=-1.681543D-02 + MO Center= -3.7D-02, -3.1D-01, 6.2D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -60.853430 7 Li s 73 59.980347 5 Li s - 133 9.304846 7 Li py 75 -9.243208 5 Li py - 134 6.424375 7 Li pz 17 6.262874 1 Li pz - 74 -6.207203 5 Li px 105 6.149451 6 Li pz - 15 -6.071424 1 Li px 103 -6.095950 6 Li px + 73 57.698622 5 Li s 131 -57.137225 7 Li s + 75 -9.065932 5 Li py 133 8.940594 7 Li py + 134 6.125383 7 Li pz 74 -6.040683 5 Li px + 17 5.922494 1 Li pz 105 5.949846 6 Li pz + 15 -5.867340 1 Li px 76 5.771155 5 Li pz - Vector 33 Occ=0.000000D+00 E=-1.009363D-02 - MO Center= -2.6D-02, -4.0D-02, -5.0D-02, r^2= 6.5D+01 + Vector 33 Occ=0.000000D+00 E=-1.014089D-02 + MO Center= -2.9D-02, -1.6D-01, -4.2D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -33.390358 7 Li s 73 33.212987 5 Li s - 76 6.014893 5 Li pz 134 6.033855 7 Li pz - 74 -5.917737 5 Li px 132 -5.946411 7 Li px - 75 -2.535212 5 Li py 133 2.494004 7 Li py - 33 -1.418817 2 H s 53 1.409096 4 H s + 73 32.500915 5 Li s 131 -32.652728 7 Li s + 76 6.013093 5 Li pz 134 6.035227 7 Li pz + 74 -5.920830 5 Li px 132 -5.945439 7 Li px + 75 -2.341901 5 Li py 133 2.298549 7 Li py + 127 -1.445848 7 Li s 13 1.395714 1 Li pz - Vector 34 Occ=0.000000D+00 E=-7.754882D-03 - MO Center= -1.4D-02, 1.9D+00, -1.4D-02, r^2= 5.5D+01 + Vector 34 Occ=0.000000D+00 E=-6.824131D-03 + MO Center= 3.9D-03, 2.0D+00, -3.4D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.578442 1 Li s 131 -26.830811 7 Li s - 73 -26.548286 5 Li s 102 24.388839 6 Li s - 69 8.050356 5 Li s 127 7.975339 7 Li s - 10 -7.866726 1 Li s 98 -7.662335 6 Li s - 16 4.441524 1 Li py 104 4.264461 6 Li py + 14 26.170063 1 Li s 131 -23.259149 7 Li s + 73 -23.132580 5 Li s 102 20.772087 6 Li s + 69 8.105449 5 Li s 127 7.991055 7 Li s + 10 -7.706665 1 Li s 98 -7.390356 6 Li s + 16 3.972154 1 Li py 75 3.780620 5 Li py - Vector 35 Occ=0.000000D+00 E=-4.704330D-03 - MO Center= 1.4D-02, -3.3D-01, -5.0D-02, r^2= 3.3D+01 + Vector 35 Occ=0.000000D+00 E=-4.624385D-03 + MO Center= 2.2D-02, -4.0D-01, -5.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -36.332034 6 Li s 14 34.665233 1 Li s - 43 7.766117 3 H s 150 -7.662204 8 H s - 103 5.015801 6 Li px 17 4.935632 1 Li pz - 15 4.858436 1 Li px 105 4.772720 6 Li pz - 98 4.744477 6 Li s 10 -4.048628 1 Li s + 102 -34.103381 6 Li s 14 32.172121 1 Li s + 43 7.655405 3 H s 150 -7.486293 8 H s + 98 4.972658 6 Li s 103 4.693230 6 Li px + 17 4.611627 1 Li pz 15 4.504796 1 Li px + 105 4.431098 6 Li pz 10 -4.196535 1 Li s - Vector 36 Occ=0.000000D+00 E=-3.842069D-03 - MO Center= 7.1D-03, 1.4D+00, 4.3D-02, r^2= 3.2D+01 + Vector 36 Occ=0.000000D+00 E=-3.730042D-03 + MO Center= -3.7D-02, 1.6D+00, 2.8D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.598785 7 Li s 69 9.448042 5 Li s - 73 6.629073 5 Li s 131 -6.394313 7 Li s - 53 -3.881048 4 H s 33 3.840646 2 H s - 71 -3.312453 5 Li py 129 3.317818 7 Li py - 130 2.639313 7 Li pz 70 -2.533506 5 Li px + 127 -9.169066 7 Li s 69 8.952897 5 Li s + 73 4.316828 5 Li s 131 -4.011753 7 Li s + 53 -3.948613 4 H s 33 3.912032 2 H s + 129 3.206637 7 Li py 71 -3.183287 5 Li py + 130 2.531997 7 Li pz 128 -2.478465 7 Li px - Vector 37 Occ=0.000000D+00 E=-3.342655D-03 - MO Center= 1.4D-03, 3.8D-01, 6.0D-02, r^2= 4.5D+01 + Vector 37 Occ=0.000000D+00 E=-3.513798D-03 + MO Center= 3.0D-02, 3.4D-01, 9.6D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.221454 6 Li pz 15 4.102252 1 Li px - 17 -4.048628 1 Li pz 103 -4.043204 6 Li px - 74 3.257452 5 Li px 134 -3.184074 7 Li pz - 132 -3.134056 7 Li px 76 3.089784 5 Li pz - 101 -1.666100 6 Li pz 11 -1.591766 1 Li px + 105 4.107875 6 Li pz 15 4.031344 1 Li px + 17 -3.956210 1 Li pz 103 -3.916443 6 Li px + 74 3.146279 5 Li px 132 -3.098455 7 Li px + 76 3.054789 5 Li pz 134 -3.060768 7 Li pz + 11 -1.575922 1 Li px 101 -1.556922 6 Li pz - Vector 38 Occ=0.000000D+00 E= 1.465642D-04 - MO Center= 3.2D-02, -1.3D+00, 2.8D-02, r^2= 3.5D+01 + Vector 38 Occ=0.000000D+00 E= 3.043962D-04 + MO Center= 3.7D-02, -1.5D+00, 2.9D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.654085 2 H s 53 5.636746 4 H s - 98 -4.932892 6 Li s 10 -4.722381 1 Li s - 102 4.240668 6 Li s 131 -3.799470 7 Li s - 73 -3.709462 5 Li s 14 2.513269 1 Li s - 99 2.481881 6 Li px 11 -2.437220 1 Li px + 33 -5.773404 2 H s 53 -5.768566 4 H s + 98 5.589270 6 Li s 10 5.308942 1 Li s + 102 -3.852990 6 Li s 131 3.455128 7 Li s + 73 3.402934 5 Li s 99 -2.523407 6 Li px + 11 2.473320 1 Li px 101 -2.468172 6 Li pz - Vector 39 Occ=0.000000D+00 E= 1.873691D-03 - MO Center= -3.0D-02, -6.2D-01, -2.6D-02, r^2= 4.3D+01 + Vector 39 Occ=0.000000D+00 E= 1.792647D-03 + MO Center= -3.0D-02, -5.9D-01, -2.3D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 5.350165 1 Li py 104 -5.209437 6 Li py - 105 -2.833679 6 Li pz 103 -2.813570 6 Li px - 15 -2.716783 1 Li px 17 -2.618380 1 Li pz - 12 -2.576586 1 Li py 100 2.536811 6 Li py - 132 2.506617 7 Li px 74 2.453327 5 Li px + 16 -5.120645 1 Li py 14 4.977972 1 Li s + 104 4.938508 6 Li py 102 -4.812053 6 Li s + 105 3.133540 6 Li pz 103 3.113013 6 Li px + 15 3.015305 1 Li px 17 2.911966 1 Li pz + 12 2.473878 1 Li py 100 -2.424871 6 Li py - Vector 40 Occ=0.000000D+00 E= 1.319331D-02 - MO Center= 2.7D-03, 1.6D-01, 6.2D-03, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E= 1.317407D-02 + MO Center= 1.6D-03, 1.1D-01, 5.2D-03, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 117.249254 1 Li s 102 -117.155474 6 Li s - 10 21.029146 1 Li s 98 -20.782780 6 Li s - 15 13.488384 1 Li px 17 13.323585 1 Li pz - 103 13.185502 6 Li px 105 12.951827 6 Li pz - 104 -8.465794 6 Li py 16 7.549303 1 Li py + 14 111.298393 1 Li s 102 -111.452995 6 Li s + 10 20.029562 1 Li s 98 -19.900596 6 Li s + 15 12.958405 1 Li px 17 12.806273 1 Li pz + 103 12.688609 6 Li px 105 12.470302 6 Li pz + 104 -8.269914 6 Li py 16 7.323419 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.583470D-02 - MO Center= -3.0D-02, -1.9D+00, -3.6D-02, r^2= 3.6D+01 + Vector 41 Occ=0.000000D+00 E= 1.673938D-02 + MO Center= -3.1D-02, -1.8D+00, -3.6D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.969013 6 Li s 73 -18.851398 5 Li s - 131 -18.918417 7 Li s 14 15.702807 1 Li s - 69 -7.115132 5 Li s 127 -7.136078 7 Li s - 98 5.259196 6 Li s 10 3.913907 1 Li s - 100 3.317628 6 Li py 75 3.273746 5 Li py + 102 20.999042 6 Li s 73 -18.346736 5 Li s + 131 -18.416592 7 Li s 14 16.637607 1 Li s + 69 -6.377695 5 Li s 127 -6.387226 7 Li s + 98 4.165550 6 Li s 10 3.371926 1 Li s + 75 3.277799 5 Li py 133 3.277158 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.277200D-02 - MO Center= 9.6D-03, -3.9D-01, 6.0D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.363606D-02 + MO Center= 5.9D-03, -3.7D-01, 2.8D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.088749 6 Li pz 103 1.064728 6 Li px - 15 -1.058939 1 Li px 17 1.055378 1 Li pz - 101 1.056806 6 Li pz 13 -1.046434 1 Li pz - 99 -1.046337 6 Li px 11 1.024463 1 Li px - 128 0.686567 7 Li px 72 -0.674100 5 Li pz + 105 -1.031365 6 Li pz 13 -1.020895 1 Li pz + 101 1.024984 6 Li pz 99 -1.019279 6 Li px + 15 -1.010638 1 Li px 103 1.013294 6 Li px + 11 1.000789 1 Li px 17 0.999969 1 Li pz + 128 0.698485 7 Li px 72 -0.683358 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.249871D-02 - MO Center= 1.8D-02, 1.2D+00, -1.9D-03, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.347584D-02 + MO Center= 2.0D-02, 1.2D+00, 3.0D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.836603 5 Li s 131 -23.510155 7 Li s - 76 4.083441 5 Li pz 33 -4.038561 2 H s - 134 4.045659 7 Li pz 74 -4.007768 5 Li px - 53 3.973265 4 H s 132 -3.980349 7 Li px - 127 3.467176 7 Li s 69 -3.413228 5 Li s + 73 22.215103 5 Li s 131 -21.960316 7 Li s + 33 -4.069936 2 H s 53 4.016785 4 H s + 76 3.901120 5 Li pz 134 3.869415 7 Li pz + 74 -3.822512 5 Li px 132 -3.800143 7 Li px + 127 3.702271 7 Li s 69 -3.665347 5 Li s - Vector 44 Occ=0.000000D+00 E= 3.466844D-02 - MO Center= 5.5D-03, 9.0D-01, 1.3D-02, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 3.549308D-02 + MO Center= 6.2D-03, 8.4D-01, 9.6D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.559442 1 Li s 131 -26.129979 7 Li s - 73 -25.703412 5 Li s 102 25.530921 6 Li s - 69 -5.641107 5 Li s 127 -5.596800 7 Li s - 53 4.151529 4 H s 33 4.100768 2 H s - 104 4.109908 6 Li py 16 4.054980 1 Li py + 14 26.302909 1 Li s 131 -25.913377 7 Li s + 73 -25.622254 5 Li s 102 25.513852 6 Li s + 69 -5.495914 5 Li s 127 -5.449169 7 Li s + 53 4.443836 4 H s 33 4.408528 2 H s + 104 4.183468 6 Li py 16 4.106932 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.728674D-02 - MO Center= -3.9D-03, -8.8D-01, -9.6D-03, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.789642D-02 + MO Center= -4.6D-03, -8.6D-01, -1.1D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 52.166362 1 Li s 102 -52.051534 6 Li s - 10 12.074226 1 Li s 98 -12.021218 6 Li s - 15 5.551727 1 Li px 17 5.504692 1 Li pz - 103 5.431966 6 Li px 105 5.361521 6 Li pz - 11 3.815508 1 Li px 13 3.777974 1 Li pz + 14 48.413143 1 Li s 102 -48.324507 6 Li s + 10 10.923235 1 Li s 98 -10.884411 6 Li s + 15 5.194697 1 Li px 17 5.165801 1 Li pz + 103 5.083421 6 Li px 105 5.032458 6 Li pz + 11 3.587964 1 Li px 150 -3.598220 8 H s - Vector 46 Occ=0.000000D+00 E= 4.202642D-02 - MO Center= 3.3D-02, 3.9D-01, -7.7D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.263485D-02 + MO Center= 3.0D-02, 3.5D-01, -5.6D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -33.698781 7 Li s 73 33.490433 5 Li s - 53 5.421730 4 H s 33 -5.394425 2 H s - 127 -4.978200 7 Li s 69 4.883441 5 Li s - 75 -4.834625 5 Li py 133 4.821366 7 Li py - 134 3.596195 7 Li pz 74 -3.517803 5 Li px + 131 -32.403355 7 Li s 73 32.138807 5 Li s + 53 5.706912 4 H s 33 -5.666844 2 H s + 75 -4.673431 5 Li py 133 4.670251 7 Li py + 127 -4.362044 7 Li s 69 4.274364 5 Li s + 134 3.535776 7 Li pz 74 -3.463208 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.631078D-02 - MO Center= -1.6D-02, 4.8D-01, 3.3D-02, r^2= 3.4D+01 + Vector 47 Occ=0.000000D+00 E= 4.707823D-02 + MO Center= -1.3D-02, 5.0D-01, 3.0D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.507447 5 Li s 127 8.428939 7 Li s - 98 -6.113899 6 Li s 10 -5.998701 1 Li s - 131 -3.048736 7 Li s 71 -2.798101 5 Li py - 73 -2.799173 5 Li s 129 -2.805710 7 Li py - 14 2.749136 1 Li s 33 -2.124746 2 H s + 69 7.952945 5 Li s 127 7.884047 7 Li s + 98 -5.535037 6 Li s 10 -5.489056 1 Li s + 71 -2.769737 5 Li py 129 -2.776169 7 Li py + 33 -2.277561 2 H s 53 -2.228959 4 H s + 100 -2.061401 6 Li py 12 -1.972715 1 Li py - Vector 48 Occ=0.000000D+00 E= 5.221266D-02 - MO Center= 1.7D-02, 7.7D-01, 3.0D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 5.253114D-02 + MO Center= 1.5D-02, 7.1D-01, 2.8D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 14.689856 5 Li s 127 14.761641 7 Li s - 43 -6.829000 3 H s 150 -6.385513 8 H s - 102 -5.281776 6 Li s 98 -4.637493 6 Li s - 14 -4.277289 1 Li s 10 -4.251100 1 Li s - 73 3.563643 5 Li s 131 3.544838 7 Li s + 69 13.825670 5 Li s 127 13.889110 7 Li s + 43 -6.463103 3 H s 150 -6.119687 8 H s + 102 -5.447071 6 Li s 14 -4.570749 1 Li s + 98 -3.845844 6 Li s 73 3.791992 5 Li s + 131 3.742662 7 Li s 10 -3.539881 1 Li s - Vector 49 Occ=0.000000D+00 E= 6.943168D-02 - MO Center= -8.2D-02, -1.4D+00, -8.3D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 6.927092D-02 + MO Center= -8.1D-02, -1.5D+00, -8.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.401471 7 Li s 73 15.241538 5 Li s - 127 10.577648 7 Li s 69 -10.441284 5 Li s - 53 -3.967132 4 H s 33 3.937389 2 H s - 13 -2.751902 1 Li pz 11 2.737663 1 Li px - 99 2.619518 6 Li px 101 -2.617973 6 Li pz + 131 -14.182652 7 Li s 73 14.061326 5 Li s + 127 9.956797 7 Li s 69 -9.832829 5 Li s + 53 -3.951595 4 H s 33 3.920944 2 H s + 13 -2.685567 1 Li pz 11 2.670011 1 Li px + 99 2.565011 6 Li px 101 -2.566178 6 Li pz - Vector 50 Occ=0.000000D+00 E= 7.022933D-02 - MO Center= 1.4D-02, -2.5D-01, -9.8D-03, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.055561D-02 + MO Center= 1.8D-02, -2.4D-01, -1.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.878101 6 Li s 14 31.624376 1 Li s - 10 -27.850934 1 Li s 98 27.984453 6 Li s - 11 -4.793520 1 Li px 13 -4.721079 1 Li pz - 99 -4.678091 6 Li px 101 -4.636450 6 Li pz - 100 3.707845 6 Li py 12 -3.371628 1 Li py + 102 -31.648325 6 Li s 14 31.487718 1 Li s + 10 -26.279205 1 Li s 98 26.389641 6 Li s + 11 -4.540205 1 Li px 13 -4.455034 1 Li pz + 99 -4.403780 6 Li px 101 -4.377975 6 Li pz + 100 3.604384 6 Li py 15 3.396493 1 Li px - Vector 51 Occ=0.000000D+00 E= 7.343005D-02 - MO Center= 3.3D-02, -8.6D-02, 4.6D-02, r^2= 2.5D+01 + Vector 51 Occ=0.000000D+00 E= 7.305372D-02 + MO Center= 2.6D-02, -9.4D-02, 5.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.513477 6 Li px 105 -2.493198 6 Li pz - 17 2.445723 1 Li pz 99 -2.446357 6 Li px - 101 2.426016 6 Li pz 13 -2.358492 1 Li pz - 15 -2.284870 1 Li px 11 2.212012 1 Li px - 132 1.862221 7 Li px 72 1.849665 5 Li pz + 103 2.457556 6 Li px 17 2.394072 1 Li pz + 105 -2.403056 6 Li pz 99 -2.379016 6 Li px + 101 2.326678 6 Li pz 13 -2.299854 1 Li pz + 15 -2.221783 1 Li px 11 2.134285 1 Li px + 132 1.823741 7 Li px 128 -1.794616 7 Li px - Vector 52 Occ=0.000000D+00 E= 7.520502D-02 - MO Center= -1.0D-02, -4.5D-01, -1.7D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 7.608886D-02 + MO Center= -8.3D-03, -4.6D-01, -1.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.533287 1 Li s 73 -27.974786 5 Li s - 102 28.021373 6 Li s 131 -28.088050 7 Li s - 69 20.491484 5 Li s 127 20.532981 7 Li s - 10 -17.400695 1 Li s 98 -17.471460 6 Li s - 43 -7.749452 3 H s 150 -7.178999 8 H s + 14 26.896982 1 Li s 73 -26.462234 5 Li s + 102 26.566519 6 Li s 131 -26.573411 7 Li s + 69 19.984459 5 Li s 127 20.031612 7 Li s + 10 -16.553437 1 Li s 98 -16.625661 6 Li s + 43 -7.582251 3 H s 150 -7.123237 8 H s - Vector 53 Occ=0.000000D+00 E= 8.335217D-02 - MO Center= -1.1D-02, -4.9D-01, -1.9D-03, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 8.411968D-02 + MO Center= 9.1D-03, -9.0D-01, 3.8D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.027477 2 H s 53 8.972911 4 H s - 10 -5.555556 1 Li s 98 -5.497302 6 Li s - 43 -3.624046 3 H s 150 -3.363859 8 H s - 102 2.695097 6 Li s 131 -2.615301 7 Li s - 73 -2.409340 5 Li s 14 2.365376 1 Li s + 102 -11.011753 6 Li s 14 10.206332 1 Li s + 98 8.484597 6 Li s 10 -5.779335 1 Li s + 99 -2.972965 6 Li px 101 -2.936332 6 Li pz + 103 2.567599 6 Li px 105 2.570440 6 Li pz + 150 2.480289 8 H s 12 2.432347 1 Li py - Vector 54 Occ=0.000000D+00 E= 8.443064D-02 - MO Center= -2.6D-02, -8.9D-01, -2.6D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 8.429707D-02 + MO Center= -4.8D-02, -3.2D-01, -2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.587518 1 Li s 102 -10.188154 6 Li s - 10 -7.790166 1 Li s 98 7.349768 6 Li s - 11 -2.838815 1 Li px 99 -2.801190 6 Li px - 101 -2.774164 6 Li pz 13 -2.755590 1 Li pz - 103 2.551566 6 Li px 105 2.552261 6 Li pz + 10 8.295371 1 Li s 33 -8.314134 2 H s + 53 -8.200295 4 H s 14 -4.844531 1 Li s + 98 4.818722 6 Li s 43 4.787217 3 H s + 127 -4.458721 7 Li s 69 -4.420524 5 Li s + 150 3.758359 8 H s 131 2.752056 7 Li s - Vector 55 Occ=0.000000D+00 E= 8.718986D-02 - MO Center= -1.6D-03, -5.7D-01, -1.4D-02, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.642959D-02 + MO Center= 6.9D-03, -4.6D-01, -2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.513903 5 Li s 131 -19.449996 7 Li s - 134 3.173156 7 Li pz 76 3.121961 5 Li pz - 74 -3.105928 5 Li px 132 -3.046529 7 Li px - 97 -1.924907 6 Li pz 9 -1.907781 1 Li pz - 95 1.884475 6 Li px 7 1.864608 1 Li px + 73 17.765520 5 Li s 131 -17.625910 7 Li s + 134 2.935373 7 Li pz 76 2.903837 5 Li pz + 74 -2.868684 5 Li px 132 -2.804596 7 Li px + 53 -1.835512 4 H s 97 -1.826562 6 Li pz + 9 -1.811809 1 Li pz 95 1.779088 6 Li px - Vector 56 Occ=0.000000D+00 E= 9.578350D-02 - MO Center= 8.9D-03, 9.2D-01, 1.3D-02, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 9.603557D-02 + MO Center= 8.2D-03, 8.8D-01, 1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.287920 7 Li s 73 14.159307 5 Li s - 127 8.728043 7 Li s 69 -8.632505 5 Li s - 53 5.205383 4 H s 33 -5.162044 2 H s - 71 2.902445 5 Li py 129 -2.893826 7 Li py - 75 -2.193132 5 Li py 133 2.191301 7 Li py + 131 -14.793201 7 Li s 73 14.684509 5 Li s + 127 8.551573 7 Li s 69 -8.411370 5 Li s + 53 5.043145 4 H s 33 -4.990703 2 H s + 71 2.736115 5 Li py 129 -2.735218 7 Li py + 75 -2.186274 5 Li py 133 2.180708 7 Li py - Vector 57 Occ=0.000000D+00 E= 1.038095D-01 - MO Center= -2.5D-02, 7.5D-01, -1.4D-02, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.040245D-01 + MO Center= -2.1D-02, 7.9D-01, -9.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.347928 1 Li s 102 -21.022800 6 Li s - 43 11.093317 3 H s 150 -10.421487 8 H s - 98 3.284711 6 Li s 15 2.771623 1 Li px - 17 2.718685 1 Li pz 149 2.695805 8 H s - 103 2.652357 6 Li px 105 2.604433 6 Li pz + 14 20.678701 1 Li s 102 -20.431244 6 Li s + 43 10.829471 3 H s 150 -10.266741 8 H s + 98 3.099452 6 Li s 15 2.751086 1 Li px + 17 2.693903 1 Li pz 103 2.645990 6 Li px + 149 2.647670 8 H s 105 2.593868 6 Li pz - Vector 58 Occ=0.000000D+00 E= 1.150091D-01 - MO Center= 3.7D-02, -2.0D-01, 3.5D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.159079D-01 + MO Center= 3.1D-02, -3.4D-01, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.824941 5 Li s 127 11.867088 7 Li s - 102 -8.551423 6 Li s 73 7.703883 5 Li s - 131 7.719001 7 Li s 14 -7.605851 1 Li s - 33 -6.983558 2 H s 53 -6.981426 4 H s - 150 -6.895419 8 H s 43 -6.593091 3 H s + 69 10.504916 5 Li s 127 10.525872 7 Li s + 102 -8.125274 6 Li s 33 -7.315887 2 H s + 53 -7.321144 4 H s 73 7.314506 5 Li s + 131 7.327575 7 Li s 14 -7.222898 1 Li s + 150 -6.399838 8 H s 43 -6.111246 3 H s - Vector 59 Occ=0.000000D+00 E= 1.350880D-01 - MO Center= -1.5D-02, -2.4D-01, -1.4D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.339588D-01 + MO Center= -1.3D-02, -2.8D-01, -1.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.715956 6 Li s 14 56.337972 1 Li s - 10 12.475677 1 Li s 98 -12.494809 6 Li s - 15 6.249237 1 Li px 17 6.174333 1 Li pz - 103 6.155023 6 Li px 105 6.044751 6 Li pz - 6 -5.173137 1 Li s 94 5.166522 6 Li s + 102 -53.358561 6 Li s 14 53.055933 1 Li s + 10 11.859945 1 Li s 98 -11.864002 6 Li s + 15 5.950956 1 Li px 17 5.883464 1 Li pz + 103 5.850054 6 Li px 105 5.748913 6 Li pz + 6 -4.784191 1 Li s 94 4.775886 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.530681D-01 + Vector 60 Occ=0.000000D+00 E= 1.525820D-01 MO Center= 7.8D-03, 3.9D-01, 1.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.944755 1 Li s 131 -6.671288 7 Li s - 73 -6.566295 5 Li s 102 6.049331 6 Li s - 123 5.302849 7 Li s 65 5.266628 5 Li s - 126 -3.892891 7 Li pz 66 -3.804407 5 Li px - 68 3.796344 5 Li pz 124 3.763900 7 Li px + 14 6.338801 1 Li s 131 -6.132842 7 Li s + 73 -6.037054 5 Li s 102 5.601794 6 Li s + 123 4.888906 7 Li s 65 4.854251 5 Li s + 126 -3.734545 7 Li pz 66 -3.649059 5 Li px + 68 3.643952 5 Li pz 124 3.613092 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.857497D-01 - MO Center= -1.1D-02, -8.3D-01, -1.4D-02, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.867235D-01 + MO Center= -1.2D-02, -8.5D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.865587 6 Li s 14 10.200330 1 Li s - 73 -10.163045 5 Li s 131 -10.207578 7 Li s - 69 -8.138467 5 Li s 127 -8.170614 7 Li s - 98 6.040244 6 Li s 10 5.788773 1 Li s - 100 3.099254 6 Li py 12 2.968263 1 Li py + 102 10.661497 6 Li s 14 10.148599 1 Li s + 131 -10.087247 7 Li s 73 -10.030415 5 Li s + 69 -7.743305 5 Li s 127 -7.769810 7 Li s + 98 5.322166 6 Li s 10 5.136033 1 Li s + 100 2.950926 6 Li py 12 2.838589 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.984549D-01 - MO Center= 1.2D-02, 6.3D-01, 8.7D-03, r^2= 9.8D+00 + Vector 62 Occ=0.000000D+00 E= 1.978093D-01 + MO Center= 1.2D-02, 6.2D-01, 9.1D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.881995 5 Li dxy 145 -0.868822 7 Li dyz - 142 -0.853903 7 Li dxy 87 0.837350 5 Li dyz - 88 0.470478 5 Li dzz 141 -0.465994 7 Li dxx - 83 -0.429356 5 Li dxx 146 0.425351 7 Li dzz - 97 -0.360603 6 Li pz 7 -0.350323 1 Li px + 84 0.873610 5 Li dxy 145 -0.859452 7 Li dyz + 142 -0.844630 7 Li dxy 87 0.827710 5 Li dyz + 88 0.455495 5 Li dzz 141 -0.450959 7 Li dxx + 83 -0.414619 5 Li dxx 146 0.411147 7 Li dzz + 97 -0.342381 6 Li pz 7 -0.332691 1 Li px - Vector 63 Occ=0.000000D+00 E= 2.167404D-01 - MO Center= 5.6D-03, 3.7D-01, -8.3D-05, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 2.171355D-01 + MO Center= 6.5D-03, 4.0D-01, -1.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.067736 5 Li s 131 -7.082474 7 Li s - 33 -4.154516 2 H s 53 4.168078 4 H s - 32 -1.612196 2 H s 52 1.608612 4 H s - 65 -1.461203 5 Li s 67 1.463702 5 Li py - 125 -1.458017 7 Li py 123 1.445933 7 Li s + 73 6.367089 5 Li s 131 -6.381819 7 Li s + 53 4.149895 4 H s 33 -4.126201 2 H s + 32 -1.426083 2 H s 52 1.428047 4 H s + 65 -1.320512 5 Li s 67 1.314929 5 Li py + 123 1.300579 7 Li s 125 -1.306410 7 Li py - Vector 64 Occ=0.000000D+00 E= 2.220346D-01 - MO Center= -1.3D-02, -4.1D-01, -1.5D-02, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.216039D-01 + MO Center= -1.2D-02, -3.9D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.848113 1 Li px 97 0.841430 6 Li pz - 9 -0.801662 1 Li pz 95 -0.780396 6 Li px - 28 0.661375 1 Li dyz 25 -0.643349 1 Li dxy - 116 -0.589439 6 Li dyz 113 0.583257 6 Li dxy - 101 -0.514554 6 Li pz 99 0.506820 6 Li px + 7 0.784681 1 Li px 97 0.769376 6 Li pz + 9 -0.734275 1 Li pz 95 -0.713836 6 Li px + 28 0.658336 1 Li dyz 25 -0.640053 1 Li dxy + 116 -0.590639 6 Li dyz 113 0.582091 6 Li dxy + 101 -0.478909 6 Li pz 99 0.473607 6 Li px - Vector 65 Occ=0.000000D+00 E= 2.243630D-01 - MO Center= -5.1D-02, -4.9D-01, -5.0D-02, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 2.241564D-01 + MO Center= -3.9D-02, -5.4D-01, -3.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.490340 1 Li s 102 -11.513669 6 Li s - 42 3.557353 3 H s 149 -3.510996 8 H s - 94 2.794674 6 Li s 6 -2.686916 1 Li s - 98 2.250420 6 Li s 95 -2.155579 6 Li px - 97 -2.091364 6 Li pz 7 -2.043671 1 Li px + 14 10.003402 1 Li s 102 -10.014196 6 Li s + 42 3.345715 3 H s 149 -3.325747 8 H s + 94 2.338044 6 Li s 6 -2.234550 1 Li s + 98 2.222770 6 Li s 95 -1.904777 6 Li px + 97 -1.839325 6 Li pz 7 -1.806129 1 Li px - Vector 66 Occ=0.000000D+00 E= 2.405872D-01 - MO Center= 3.6D-02, 2.4D-01, 3.1D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 2.418979D-01 + MO Center= 3.0D-02, -3.3D-01, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.462005 5 Li s 102 8.483548 6 Li s - 131 -8.356160 7 Li s 14 8.038379 1 Li s - 65 5.018646 5 Li s 123 5.007720 7 Li s - 67 -3.369043 5 Li py 125 -3.318767 7 Li py - 43 -3.234377 3 H s 150 -3.034786 8 H s + 73 9.244641 5 Li s 131 -8.281608 7 Li s + 53 4.784973 4 H s 33 -4.694869 2 H s + 52 2.481248 4 H s 32 -2.194051 2 H s + 65 -2.161166 5 Li s 67 1.877073 5 Li py + 123 1.592475 7 Li s 125 -1.516576 7 Li py - Vector 67 Occ=0.000000D+00 E= 2.434953D-01 - MO Center= -1.8D-03, -2.4D-01, 7.4D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.425009D-01 + MO Center= -1.4D-02, 2.8D-01, 5.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.440643 7 Li s 73 9.121108 5 Li s - 33 -4.329585 2 H s 53 4.319834 4 H s - 32 -2.270685 2 H s 52 2.264548 4 H s - 123 2.058440 7 Li s 65 -1.888902 5 Li s - 125 -1.821146 7 Li py 67 1.749213 5 Li py + 131 -10.061223 7 Li s 14 9.324159 1 Li s + 102 9.362797 6 Li s 73 -8.953023 5 Li s + 123 5.529962 7 Li s 65 5.277210 5 Li s + 127 4.112709 7 Li s 69 3.963204 5 Li s + 43 -3.802389 3 H s 150 -3.596233 8 H s - Vector 68 Occ=0.000000D+00 E= 2.509884D-01 - MO Center= 5.6D-03, -3.9D-01, 1.0D-02, r^2= 1.3D+01 + Vector 68 Occ=0.000000D+00 E= 2.531877D-01 + MO Center= 8.3D-03, -4.2D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.160569 5 Li s 127 9.157389 7 Li s - 14 8.899509 1 Li s 131 -8.244841 7 Li s - 73 -8.193193 5 Li s 10 -8.149068 1 Li s - 98 -8.134746 6 Li s 102 7.410755 6 Li s - 32 5.451998 2 H s 52 5.412845 4 H s + 69 -8.129571 5 Li s 127 -8.112301 7 Li s + 10 7.844858 1 Li s 98 7.838324 6 Li s + 14 -7.103546 1 Li s 131 6.670013 7 Li s + 73 6.596360 5 Li s 102 -6.128715 6 Li s + 32 -5.965598 2 H s 52 -5.926468 4 H s - Vector 69 Occ=0.000000D+00 E= 2.673445D-01 - MO Center= -1.2D-02, -9.5D-01, -1.6D-02, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.672622D-01 + MO Center= -1.3D-02, -9.4D-01, -1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.603100 1 Li s 102 -37.756433 6 Li s - 94 9.836587 6 Li s 6 -9.750289 1 Li s - 7 -6.534656 1 Li px 95 -6.514099 6 Li px - 9 -6.443573 1 Li pz 97 -6.381987 6 Li pz - 15 3.987367 1 Li px 17 3.934785 1 Li pz + 14 36.417565 1 Li s 102 -36.542204 6 Li s + 94 9.363156 6 Li s 6 -9.307070 1 Li s + 7 -6.491842 1 Li px 95 -6.456379 6 Li px + 9 -6.400454 1 Li pz 97 -6.323641 6 Li pz + 15 3.907159 1 Li px 17 3.857134 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.744647D-01 - MO Center= 1.7D-02, 6.8D-01, 4.1D-03, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.772071D-01 + MO Center= 1.9D-02, 7.6D-01, 3.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.692403 5 Li s 131 -12.707176 7 Li s - 69 4.619872 5 Li s 127 -4.601997 7 Li s - 72 1.905899 5 Li pz 130 1.896016 7 Li pz - 70 -1.867028 5 Li px 128 -1.871489 7 Li px - 97 -1.740274 6 Li pz 95 1.711194 6 Li px + 73 10.655041 5 Li s 131 -10.673207 7 Li s + 69 4.677320 5 Li s 127 -4.442779 7 Li s + 72 1.883973 5 Li pz 70 -1.843608 5 Li px + 130 1.836775 7 Li pz 128 -1.814212 7 Li px + 52 -1.468409 4 H s 75 -1.413901 5 Li py - Vector 71 Occ=0.000000D+00 E= 2.803302D-01 - MO Center= -9.8D-03, 4.8D-02, -4.0D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.784181D-01 + MO Center= -1.0D-02, 2.4D-02, -8.7D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 8.676443 7 Li s 69 8.630674 5 Li s - 10 -3.839904 1 Li s 98 -3.694153 6 Li s - 43 -3.642909 3 H s 150 -3.362844 8 H s - 33 -2.915208 2 H s 53 -2.916851 4 H s - 65 2.044305 5 Li s 123 2.031712 7 Li s + 127 8.731595 7 Li s 69 8.569284 5 Li s + 10 -3.940083 1 Li s 98 -3.817195 6 Li s + 43 -3.688443 3 H s 150 -3.435129 8 H s + 53 -2.785491 4 H s 33 -2.746630 2 H s + 65 1.963904 5 Li s 123 1.939988 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.861436D-01 - MO Center= 2.7D-03, -5.0D-01, -1.3D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.859875D-01 + MO Center= -7.6D-04, -5.2D-01, -4.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.111722 1 Li dxx 29 -1.109790 1 Li dzz - 112 1.084619 6 Li dxx 117 -1.084457 6 Li dzz - 9 -0.503774 1 Li pz 7 0.480633 1 Li px - 130 0.465177 7 Li pz 70 -0.441682 5 Li px - 131 -0.433836 7 Li s 73 0.396889 5 Li s + 24 1.091804 1 Li dxx 29 -1.090017 1 Li dzz + 112 1.075058 6 Li dxx 117 -1.075539 6 Li dzz + 130 0.466058 7 Li pz 9 -0.457502 1 Li pz + 70 -0.441461 5 Li px 7 0.433383 1 Li px + 141 0.376553 7 Li dxx 97 0.369845 6 Li pz - Vector 73 Occ=0.000000D+00 E= 3.001639D-01 - MO Center= 2.7D-03, 2.6D-01, -9.5D-04, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.021108D-01 + MO Center= -1.6D-02, 1.4D-01, -6.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.788616 7 Li s 73 13.705888 5 Li s - 67 4.043519 5 Li py 125 -4.047815 7 Li py - 65 -3.925745 5 Li s 123 3.911184 7 Li s - 126 -3.425392 7 Li pz 66 3.388175 5 Li px - 97 -3.353559 6 Li pz 68 -3.333933 5 Li pz + 14 6.233578 1 Li s 131 -5.774550 7 Li s + 73 -5.691847 5 Li s 102 4.879622 6 Li s + 123 4.237277 7 Li s 65 4.192976 5 Li s + 96 -3.316202 6 Li py 8 -3.297060 1 Li py + 126 -3.062558 7 Li pz 127 2.992869 7 Li s - Vector 74 Occ=0.000000D+00 E= 3.029427D-01 - MO Center= -1.4D-02, 1.4D-01, -9.4D-03, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 3.074091D-01 + MO Center= 8.0D-03, 1.6D-01, -4.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.198254 1 Li s 73 -5.649227 5 Li s - 131 -5.636872 7 Li s 102 4.769612 6 Li s - 65 4.119854 5 Li s 123 4.133946 7 Li s - 8 -3.254511 1 Li py 96 -3.261278 6 Li py - 126 -2.827248 7 Li pz 66 -2.770904 5 Li px + 73 13.864561 5 Li s 131 -13.911022 7 Li s + 67 3.758924 5 Li py 125 -3.753117 7 Li py + 65 -3.469409 5 Li s 97 -3.435003 6 Li pz + 123 3.415592 7 Li s 9 -3.387618 1 Li pz + 66 3.320668 5 Li px 95 3.334721 6 Li px - Vector 75 Occ=0.000000D+00 E= 3.169808D-01 - MO Center= 2.4D-02, 2.0D-01, 2.6D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.152407D-01 + MO Center= 2.2D-02, 2.1D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.521531 6 Li s 14 17.957733 1 Li s - 94 4.068114 6 Li s 6 -3.778652 1 Li s - 43 -3.322900 3 H s 150 3.230761 8 H s - 95 -3.093526 6 Li px 97 -3.036328 6 Li pz - 7 -3.002032 1 Li px 9 -2.957306 1 Li pz + 102 -18.852173 6 Li s 14 18.310816 1 Li s + 94 4.040845 6 Li s 6 -3.773770 1 Li s + 43 -3.297427 3 H s 150 3.221589 8 H s + 95 -3.194334 6 Li px 97 -3.126642 6 Li pz + 7 -3.100460 1 Li px 9 -3.045847 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.389175D-01 - MO Center= 1.2D-03, -2.4D-02, 3.5D-03, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.386731D-01 + MO Center= -7.3D-03, -2.6D-02, -5.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.219868 6 Li s 102 9.992752 6 Li s - 10 9.607151 1 Li s 14 -9.063366 1 Li s - 149 4.344671 8 H s 42 -3.624021 3 H s - 96 -2.356746 6 Li py 8 2.082215 1 Li py - 11 2.069312 1 Li px 13 2.036285 1 Li pz + 98 -9.560942 6 Li s 102 9.372102 6 Li s + 10 9.103307 1 Li s 14 -8.726274 1 Li s + 149 4.226758 8 H s 42 -3.702654 3 H s + 96 -2.004057 6 Li py 11 1.908755 1 Li px + 13 1.880392 1 Li pz 99 1.883864 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.483331D-01 - MO Center= 6.2D-03, 7.8D-01, 6.4D-04, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.486301D-01 + MO Center= 2.3D-02, 7.4D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.196619 7 Li s 69 7.111556 5 Li s - 14 6.544531 1 Li s 43 -5.810231 3 H s - 150 -5.495713 8 H s 131 -5.458398 7 Li s - 73 -5.392697 5 Li s 10 -5.053533 1 Li s - 102 4.497877 6 Li s 42 2.898316 3 H s + 127 7.223997 7 Li s 69 7.110645 5 Li s + 43 -6.110040 3 H s 150 -5.838904 8 H s + 14 5.694938 1 Li s 131 -4.933653 7 Li s + 73 -4.797289 5 Li s 10 -4.681872 1 Li s + 102 4.175574 6 Li s 52 2.953589 4 H s - Vector 78 Occ=0.000000D+00 E= 3.571641D-01 - MO Center= 3.5D-01, 6.9D-01, -3.8D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.564303D-01 + MO Center= 9.9D-03, 7.0D-01, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -6.387336 4 H s 32 6.231107 2 H s - 67 -4.499060 5 Li py 73 -4.038491 5 Li s - 123 -3.214198 7 Li s 127 -3.123721 7 Li s - 102 2.484037 6 Li s 14 2.421133 1 Li s - 125 2.107983 7 Li py 65 1.931412 5 Li s + 32 6.749121 2 H s 52 -6.703095 4 H s + 73 -3.899948 5 Li s 67 -3.636931 5 Li py + 131 3.574139 7 Li s 125 3.526459 7 Li py + 123 -3.205393 7 Li s 65 3.121706 5 Li s + 127 -1.810739 7 Li s 69 1.786856 5 Li s - Vector 79 Occ=0.000000D+00 E= 3.573260D-01 - MO Center= -3.9D-01, 4.3D-01, 3.6D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.595386D-01 + MO Center= -2.4D-02, 3.6D-01, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.585629 6 Li s 131 -7.575176 7 Li s - 14 7.406191 1 Li s 69 -6.675518 5 Li s - 73 -6.662858 5 Li s 127 -6.070680 7 Li s - 43 5.655406 3 H s 150 5.092561 8 H s - 125 -4.782692 7 Li py 42 4.476798 3 H s + 102 8.675584 6 Li s 14 8.578753 1 Li s + 73 -8.264988 5 Li s 131 -8.181100 7 Li s + 127 -5.671330 7 Li s 69 -5.617728 5 Li s + 43 5.241045 3 H s 150 4.769023 8 H s + 42 4.718612 3 H s 149 4.514932 8 H s - Vector 80 Occ=0.000000D+00 E= 3.590956D-01 - MO Center= 5.9D-03, -3.4D-01, 2.4D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.655943D-01 + MO Center= -2.6D-02, -3.9D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.948473 6 Li pz 9 -2.848211 1 Li pz - 7 2.795712 1 Li px 95 -2.781665 6 Li px - 124 -2.114763 7 Li px 66 1.940197 5 Li px - 68 1.772177 5 Li pz 126 -1.763386 7 Li pz - 13 1.737183 1 Li pz 101 -1.742748 6 Li pz + 97 2.499464 6 Li pz 9 -2.450980 1 Li pz + 7 2.437312 1 Li px 95 -2.384647 6 Li px + 124 -1.748462 7 Li px 13 1.616840 1 Li pz + 11 -1.608273 1 Li px 101 -1.591461 6 Li pz + 66 1.574995 5 Li px 68 1.565438 5 Li pz - Vector 81 Occ=0.000000D+00 E= 3.692601D-01 - MO Center= 1.4D-02, -4.9D-01, 1.0D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.737731D-01 + MO Center= 2.0D-02, -2.8D-01, -2.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.280922 6 Li s 14 10.720786 1 Li s - 8 -3.865156 1 Li py 96 3.868295 6 Li py - 12 2.349664 1 Li py 124 -2.265644 7 Li px - 68 -2.247383 5 Li pz 100 -2.230811 6 Li py - 66 -2.218902 5 Li px 126 -2.120129 7 Li pz + 131 -8.012094 7 Li s 73 7.921740 5 Li s + 69 -4.532353 5 Li s 127 4.454462 7 Li s + 65 -2.772167 5 Li s 123 2.755985 7 Li s + 66 1.832041 5 Li px 126 -1.730389 7 Li pz + 124 1.708514 7 Li px 68 -1.660979 5 Li pz - Vector 82 Occ=0.000000D+00 E= 3.741103D-01 - MO Center= 1.4D-02, -3.6D-01, -8.6D-03, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.760458D-01 + MO Center= 8.4D-03, -5.2D-01, -3.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.301394 7 Li s 73 8.248934 5 Li s - 69 -4.799849 5 Li s 127 4.702503 7 Li s - 65 -3.054529 5 Li s 123 3.037346 7 Li s - 126 -1.812003 7 Li pz 66 1.770131 5 Li px - 68 -1.746669 5 Li pz 32 -1.733298 2 H s + 102 -11.117170 6 Li s 14 10.692334 1 Li s + 8 -3.602215 1 Li py 96 3.596118 6 Li py + 12 2.180718 1 Li py 68 -2.116547 5 Li pz + 100 -2.066461 6 Li py 124 -2.032050 7 Li px + 126 -2.022938 7 Li pz 66 -1.977204 5 Li px - Vector 83 Occ=0.000000D+00 E= 3.946120D-01 - MO Center= -1.3D-02, -1.1D-01, -1.7D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.950687D-01 + MO Center= -8.8D-03, -2.7D-02, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.251911 6 Li s 14 7.196695 1 Li s - 73 -6.911073 5 Li s 131 -6.853472 7 Li s - 98 -4.642634 6 Li s 10 -4.400265 1 Li s - 69 3.554587 5 Li s 127 3.548086 7 Li s - 94 -2.912853 6 Li s 6 -2.832802 1 Li s + 14 6.040688 1 Li s 102 6.056307 6 Li s + 73 -5.748093 5 Li s 131 -5.667309 7 Li s + 98 -3.954788 6 Li s 10 -3.748941 1 Li s + 69 3.262764 5 Li s 127 3.245646 7 Li s + 94 -2.745725 6 Li s 6 -2.677132 1 Li s - Vector 84 Occ=0.000000D+00 E= 4.058696D-01 - MO Center= -3.2D-02, -6.8D-01, -8.0D-03, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 4.089365D-01 + MO Center= -4.9D-02, -7.1D-01, 9.1D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.191527 2 H s 14 5.140166 1 Li s - 53 5.110047 4 H s 73 -4.644633 5 Li s - 131 -4.476553 7 Li s 102 3.907267 6 Li s - 32 -3.359346 2 H s 52 -3.062242 4 H s - 42 2.204933 3 H s 98 -2.213660 6 Li s + 14 5.385939 1 Li s 33 5.029066 2 H s + 53 4.807287 4 H s 73 -4.716661 5 Li s + 131 -4.331075 7 Li s 32 -3.822185 2 H s + 102 3.641341 6 Li s 52 -3.213585 4 H s + 98 -2.921378 6 Li s 42 2.116990 3 H s - Vector 85 Occ=0.000000D+00 E= 4.133388D-01 - MO Center= 1.2D-02, -2.7D-01, -2.0D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.126321D-01 + MO Center= 3.1D-02, -2.2D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.108655 4 H s 32 6.958468 2 H s - 131 -6.636443 7 Li s 73 6.393751 5 Li s - 53 2.692418 4 H s 69 -2.530343 5 Li s - 33 -2.475765 2 H s 127 2.472948 7 Li s - 7 2.281626 1 Li px 9 -2.268842 1 Li pz + 52 -6.507801 4 H s 32 6.138063 2 H s + 131 -5.612965 7 Li s 73 5.133122 5 Li s + 53 3.051651 4 H s 33 -2.584949 2 H s + 7 2.360352 1 Li px 95 2.249223 6 Li px + 97 -2.250569 6 Li pz 9 -2.229062 1 Li pz - Vector 86 Occ=0.000000D+00 E= 4.163225D-01 - MO Center= 1.6D-03, -4.6D-01, -6.2D-04, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 4.137202D-01 + MO Center= -5.5D-03, -4.3D-01, -3.8D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.552261 6 Li s 14 12.379846 1 Li s - 10 10.497774 1 Li s 98 -10.532736 6 Li s - 11 2.342061 1 Li px 13 2.327227 1 Li pz - 99 2.306260 6 Li px 101 2.271128 6 Li pz - 117 1.856163 6 Li dzz 112 1.840538 6 Li dxx + 102 -11.173376 6 Li s 14 10.689351 1 Li s + 10 10.411762 1 Li s 98 -10.238165 6 Li s + 13 2.405258 1 Li pz 11 2.350780 1 Li px + 101 2.285869 6 Li pz 99 2.256836 6 Li px + 94 -1.837337 6 Li s 117 1.825610 6 Li dzz - Vector 87 Occ=0.000000D+00 E= 4.232569D-01 - MO Center= 1.6D-02, 3.1D-01, -1.7D-02, r^2= 9.5D+00 + Vector 87 Occ=0.000000D+00 E= 4.221603D-01 + MO Center= 2.1D-02, 3.8D-01, -2.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.818864 5 Li px 68 1.763536 5 Li pz - 124 -1.749259 7 Li px 126 -1.745968 7 Li pz - 28 -1.248729 1 Li dyz 25 1.226963 1 Li dxy - 87 -1.226467 5 Li dyz 116 1.230063 6 Li dyz - 142 1.223601 7 Li dxy 113 -1.215008 6 Li dxy + 66 1.882271 5 Li px 68 1.824369 5 Li pz + 124 -1.802888 7 Li px 126 -1.795428 7 Li pz + 116 1.347188 6 Li dyz 113 -1.337184 6 Li dxy + 28 -1.329756 1 Li dyz 25 1.303042 1 Li dxy + 87 -1.289634 5 Li dyz 142 1.288171 7 Li dxy - Vector 88 Occ=0.000000D+00 E= 4.372117D-01 - MO Center= 1.6D-02, -3.3D-02, -2.3D-02, r^2= 9.0D+00 + Vector 88 Occ=0.000000D+00 E= 4.354607D-01 + MO Center= 1.4D-01, 1.4D-01, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.682573 4 H s 32 4.631465 2 H s - 33 2.941690 2 H s 67 -2.888656 5 Li py - 53 -2.833848 4 H s 125 2.787171 7 Li py - 131 2.244086 7 Li s 86 2.230238 5 Li dyy - 73 -2.183306 5 Li s 144 -2.147371 7 Li dyy + 149 -5.374722 8 H s 42 5.078383 3 H s + 10 3.054440 1 Li s 69 -2.594212 5 Li s + 127 -2.555024 7 Li s 126 2.085765 7 Li pz + 66 2.031445 5 Li px 150 1.838819 8 H s + 124 1.739583 7 Li px 68 1.683654 5 Li pz - Vector 89 Occ=0.000000D+00 E= 4.385259D-01 - MO Center= 8.6D-02, 2.2D-01, 1.4D-01, r^2= 9.0D+00 + Vector 89 Occ=0.000000D+00 E= 4.374699D-01 + MO Center= -1.3D-01, 2.5D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -5.585736 8 H s 42 5.244758 3 H s - 10 4.587258 1 Li s 127 -2.639814 7 Li s - 69 -2.546615 5 Li s 66 1.998169 5 Li px - 6 1.984512 1 Li s 126 1.972082 7 Li pz - 150 1.962913 8 H s 124 1.779322 7 Li px + 69 9.162567 5 Li s 127 9.197357 7 Li s + 98 -5.418535 6 Li s 43 -4.857000 3 H s + 10 -4.774929 1 Li s 150 -4.467027 8 H s + 123 2.237970 7 Li s 65 2.195032 5 Li s + 130 -1.984814 7 Li pz 70 -1.950183 5 Li px - Vector 90 Occ=0.000000D+00 E= 4.410056D-01 - MO Center= -1.2D-01, 2.5D-01, -9.1D-02, r^2= 9.6D+00 + Vector 90 Occ=0.000000D+00 E= 4.394112D-01 + MO Center= -2.7D-02, -1.6D-01, 1.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.189283 7 Li s 69 9.114439 5 Li s - 98 -5.924540 6 Li s 43 -4.636252 3 H s - 10 -4.469715 1 Li s 150 -4.152074 8 H s - 65 2.034672 5 Li s 123 2.017498 7 Li s - 130 -1.944785 7 Li pz 70 -1.896110 5 Li px + 32 5.813926 2 H s 52 -5.789365 4 H s + 125 2.845660 7 Li py 67 -2.773981 5 Li py + 53 -2.722104 4 H s 33 2.661597 2 H s + 144 -2.288754 7 Li dyy 86 2.202465 5 Li dyy + 73 -1.958645 5 Li s 131 1.808198 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.614860D-01 - MO Center= -1.1D-02, -3.5D-01, -1.0D-02, r^2= 9.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.629459D-01 + MO Center= -7.7D-03, -2.9D-01, -5.7D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.237551 6 Li s 14 4.160473 1 Li s - 73 -4.120018 5 Li s 131 -4.094633 7 Li s - 33 2.967561 2 H s 53 2.954185 4 H s - 42 2.594654 3 H s 149 2.364531 8 H s - 10 -2.077526 1 Li s 68 -2.039817 5 Li pz + 14 3.995268 1 Li s 102 3.986672 6 Li s + 73 -3.918157 5 Li s 131 -3.898175 7 Li s + 33 2.941175 2 H s 53 2.927606 4 H s + 42 2.852004 3 H s 149 2.665805 8 H s + 10 -2.280337 1 Li s 68 -2.231038 5 Li pz - Vector 92 Occ=0.000000D+00 E= 4.722723D-01 - MO Center= -5.7D-02, -4.0D-01, -6.5D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.651276D-01 + MO Center= -3.9D-02, -4.4D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.867710 1 Li pz 7 3.822348 1 Li px - 97 3.629658 6 Li pz 95 -3.555852 6 Li px - 25 2.399125 1 Li dxy 28 -2.386986 1 Li dyz - 116 2.347080 6 Li dyz 113 -2.273045 6 Li dxy - 66 1.950803 5 Li px 126 -1.875131 7 Li pz + 9 -3.644783 1 Li pz 7 3.610713 1 Li px + 97 3.518539 6 Li pz 95 -3.453683 6 Li px + 25 2.287608 1 Li dxy 116 2.277632 6 Li dyz + 28 -2.250667 1 Li dyz 113 -2.245043 6 Li dxy + 66 1.892541 5 Li px 124 -1.808892 7 Li px - Vector 93 Occ=0.000000D+00 E= 4.830159D-01 - MO Center= 4.7D-02, -3.2D-01, 3.8D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.776804D-01 + MO Center= 2.7D-02, -3.0D-01, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.531293 7 Li s 73 3.508122 5 Li s - 69 -3.080307 5 Li s 127 3.041478 7 Li s - 67 -3.015894 5 Li py 125 2.985133 7 Li py - 97 2.733004 6 Li pz 95 -2.663514 6 Li px - 116 2.339908 6 Li dyz 9 2.307054 1 Li pz + 131 -4.216363 7 Li s 73 4.186024 5 Li s + 69 -3.120696 5 Li s 127 3.086390 7 Li s + 67 -3.065023 5 Li py 125 3.033469 7 Li py + 97 2.327223 6 Li pz 95 -2.280535 6 Li px + 116 2.193012 6 Li dyz 9 2.046550 1 Li pz - Vector 94 Occ=0.000000D+00 E= 4.859214D-01 - MO Center= -3.7D-02, -1.5D-01, -1.8D-02, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.830417D-01 + MO Center= -2.5D-02, -1.2D-01, -1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.522477 6 Li s 14 -4.391058 1 Li s - 8 4.331886 1 Li py 96 -4.326750 6 Li py - 98 4.223347 6 Li s 43 4.033097 3 H s - 10 -3.935025 1 Li s 150 -3.916874 8 H s - 115 -2.495776 6 Li dyy 27 2.414839 1 Li dyy + 8 4.165587 1 Li py 96 -4.159196 6 Li py + 43 4.005590 3 H s 98 3.859638 6 Li s + 150 -3.860356 8 H s 10 -3.587950 1 Li s + 102 3.373117 6 Li s 14 -3.311157 1 Li s + 115 -2.482969 6 Li dyy 27 2.382244 1 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.902966D-01 - MO Center= 1.3D-02, 7.1D-02, 1.8D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.901049D-01 + MO Center= 6.8D-03, 4.9D-02, 9.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 6.134456 3 H s 149 5.961597 8 H s - 32 3.769347 2 H s 52 3.753537 4 H s - 33 -3.037952 2 H s 53 -3.030184 4 H s - 125 -2.386679 7 Li py 67 -2.346687 5 Li py - 68 -2.231261 5 Li pz 124 -2.188460 7 Li px + 42 6.001928 3 H s 149 5.805249 8 H s + 32 3.825790 2 H s 52 3.808960 4 H s + 33 -2.982530 2 H s 53 -2.974305 4 H s + 125 -2.355343 7 Li py 67 -2.315852 5 Li py + 68 -2.111852 5 Li pz 124 -2.067076 7 Li px - Vector 96 Occ=0.000000D+00 E= 5.483463D-01 - MO Center= 5.5D-02, 4.2D-01, 5.8D-02, r^2= 8.2D+00 + Vector 96 Occ=0.000000D+00 E= 5.466414D-01 + MO Center= 5.7D-02, 3.2D-01, 5.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.288893 3 H s 149 -4.969344 8 H s - 94 4.721201 6 Li s 6 -4.197625 1 Li s - 150 4.109544 8 H s 43 -3.821165 3 H s - 95 -3.350644 6 Li px 97 -3.294001 6 Li pz - 14 -3.144123 1 Li s 7 -2.914831 1 Li px + 42 5.282551 3 H s 149 -4.940719 8 H s + 94 4.908769 6 Li s 6 -4.465674 1 Li s + 150 3.947141 8 H s 95 -3.712050 6 Li px + 97 -3.651527 6 Li pz 43 -3.617099 3 H s + 7 -3.300377 1 Li px 9 -3.256750 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 5.506993D-01 + MO Center= -3.7D-02, 1.3D-01, -3.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.285630 6 Li s 73 -6.887554 5 Li s + 131 -6.909707 7 Li s 14 6.447188 1 Li s + 96 -4.783596 6 Li py 68 4.627907 5 Li pz + 124 4.578005 7 Li px 126 -4.560967 7 Li pz + 66 -4.458138 5 Li px 123 4.412827 7 Li s + + Vector 98 Occ=0.000000D+00 E= 6.075202D-01 + MO Center= -2.8D-02, -5.7D-01, -3.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.009544 1 Li s 102 -28.614153 6 Li s + 6 -7.102883 1 Li s 94 6.990370 6 Li s + 7 -6.789944 1 Li px 9 -6.690097 1 Li pz + 95 -6.538843 6 Li px 97 -6.413391 6 Li pz + 98 -3.511467 6 Li s 26 -3.479590 1 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.271557D-01 + MO Center= 9.1D-03, 5.6D-01, 9.8D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -14.272201 7 Li s 73 14.164972 5 Li s + 126 -4.737838 7 Li pz 66 4.625524 5 Li px + 68 -4.547993 5 Li pz 124 4.488178 7 Li px + 67 4.245729 5 Li py 125 -4.223643 7 Li py + 143 -3.166977 7 Li dxz 85 3.150463 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.742313D-01 + MO Center= 1.8D-02, 2.9D-01, 2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.581485 6 Li s 73 -5.897913 5 Li s + 131 -5.857819 7 Li s 14 5.543660 1 Li s + 65 4.389452 5 Li s 123 4.409951 7 Li s + 32 3.226708 2 H s 52 3.195582 4 H s + 42 -3.086997 3 H s 149 -2.953052 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.603747D-01 + MO Center= 1.5D-02, 3.9D-01, 1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.311181 2 H s 52 -2.318773 4 H s + 67 -1.808157 5 Li py 125 1.803576 7 Li py + 33 -1.338551 2 H s 53 1.341907 4 H s + 86 1.294191 5 Li dyy 144 -1.285086 7 Li dyy + 73 -1.195569 5 Li s 131 1.199327 7 Li s + + Vector 102 Occ=0.000000D+00 E= 8.723766D-01 + MO Center= 4.2D-01, -9.1D-02, -4.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.140262 6 Li s 14 2.046347 1 Li s + 10 -1.259074 1 Li s 98 1.226899 6 Li s + 95 -1.134850 6 Li px 9 -1.050614 1 Li pz + 112 0.862689 6 Li dxx 29 -0.807168 1 Li dzz + 113 -0.793627 6 Li dxy 97 0.784751 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.727395D-01 + MO Center= -4.1D-01, -3.8D-01, 4.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.851667 6 Li s 14 3.688835 1 Li s + 10 -2.266309 1 Li s 98 2.244908 6 Li s + 96 1.323196 6 Li py 8 -1.266410 1 Li py + 149 -1.268883 8 H s 115 1.209356 6 Li dyy + 150 -1.139804 8 H s 42 1.122547 3 H s + + Vector 104 Occ=0.000000D+00 E= 8.804947D-01 + MO Center= -1.2D-02, -4.9D-01, -1.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -5.239910 4 H s 32 5.186178 2 H s + 67 -1.421596 5 Li py 125 1.404600 7 Li py + 53 1.270227 4 H s 33 -1.256830 2 H s + 29 -0.888052 1 Li dzz 112 -0.870825 6 Li dxx + 24 0.858139 1 Li dxx 117 0.853967 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.918863D-01 + MO Center= -3.7D-03, 6.6D-02, -3.1D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.400463 5 Li s 127 4.394933 7 Li s + 6 -3.227498 1 Li s 94 -3.155576 6 Li s + 98 -2.691194 6 Li s 10 -2.523433 1 Li s + 32 2.201248 2 H s 42 -2.158379 3 H s + 102 -2.167689 6 Li s 52 2.082292 4 H s + + Vector 106 Occ=0.000000D+00 E= 9.251944D-01 + MO Center= 5.4D-03, 3.1D-01, 7.2D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.778763 1 Li px 9 -0.779756 1 Li pz + 24 0.778903 1 Li dxx 29 -0.782632 1 Li dzz + 117 -0.768306 6 Li dzz 112 0.752354 6 Li dxx + 97 0.747800 6 Li pz 95 -0.723402 6 Li px + 156 -0.554610 8 H pz 49 0.550095 3 H pz + + Vector 107 Occ=0.000000D+00 E= 9.733725D-01 + MO Center= 8.8D-03, 5.5D-01, 1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.363130 6 Li s 6 2.974089 1 Li s + 73 -2.834735 5 Li s 131 -2.812684 7 Li s + 94 2.778130 6 Li s 149 2.719281 8 H s + 14 2.487914 1 Li s 42 2.411191 3 H s + 150 -1.622062 8 H s 43 -1.594881 3 H s + + Vector 108 Occ=0.000000D+00 E= 9.981956D-01 + MO Center= -2.2D-03, 1.6D-01, 2.2D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.536796 4 H s 32 3.472158 2 H s + 123 -2.598822 7 Li s 65 2.574749 5 Li s + 53 1.562434 4 H s 33 -1.461088 2 H s + 143 1.358330 7 Li dxz 85 -1.332074 5 Li dxz + 127 -1.011854 7 Li s 69 0.896730 5 Li s + + Vector 109 Occ=0.000000D+00 E= 1.007083D+00 + MO Center= -7.2D-03, -3.1D-01, -1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.086517 5 Li s 127 3.054242 7 Li s + 14 2.978083 1 Li s 6 -2.309511 1 Li s + 102 -2.283762 6 Li s 94 -1.831022 6 Li s + 43 -1.669662 3 H s 33 -1.646439 2 H s + 53 -1.593105 4 H s 42 1.352598 3 H s + + Vector 110 Occ=0.000000D+00 E= 1.015178D+00 + MO Center= 2.4D-02, 6.6D-01, 3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.533076 1 Li s 102 -13.518747 6 Li s + 149 -3.361264 8 H s 42 3.304798 3 H s + 96 2.039183 6 Li py 95 -1.858232 6 Li px + 97 -1.811565 6 Li pz 7 -1.748050 1 Li px + 8 -1.741706 1 Li py 9 -1.720255 1 Li pz + + Vector 111 Occ=0.000000D+00 E= 1.084951D+00 + MO Center= -9.4D-03, -4.1D-01, -1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.574139 5 Li s 123 2.565315 7 Li s + 108 -1.057112 6 Li dxz 20 -1.042214 1 Li dxz + 83 -0.888028 5 Li dxx 26 0.882954 1 Li dxz + 146 -0.885654 7 Li dzz 114 0.876629 6 Li dxz + 141 -0.869403 7 Li dxx 88 -0.864992 5 Li dzz + + Vector 112 Occ=0.000000D+00 E= 1.125197D+00 + MO Center= -1.7D-02, -3.1D-02, -1.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.587516 5 Li s 123 -4.574595 7 Li s + 32 4.260071 2 H s 52 4.247016 4 H s + 42 2.630504 3 H s 149 2.519752 8 H s + 127 2.121962 7 Li s 69 2.103158 5 Li s + 10 -1.735584 1 Li s 98 -1.676829 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.135203D+00 + MO Center= -1.2D-02, -4.0D-01, 4.1D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.762807 1 Li dyz 110 0.745794 6 Li dyz + 19 0.741826 1 Li dxy 107 -0.739373 6 Li dxy + 28 0.573350 1 Li dyz 136 -0.575586 7 Li dxy + 113 0.571594 6 Li dxy 116 -0.572247 6 Li dyz + 25 -0.567859 1 Li dxy 81 0.552820 5 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.162597D+00 + MO Center= 2.6D-02, 3.7D-01, 1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.339490 1 Li s 94 -2.247083 6 Li s + 102 -2.037780 6 Li s 14 1.946913 1 Li s + 10 1.854088 1 Li s 98 -1.861653 6 Li s + 149 1.040544 8 H s 43 -1.008678 3 H s + 150 1.002180 8 H s 42 -0.958041 3 H s + + Vector 115 Occ=0.000000D+00 E= 1.196070D+00 + MO Center= 7.1D-02, 4.1D-02, -7.3D-04, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.711920 1 Li s 73 3.580393 5 Li s + 14 -3.542211 1 Li s 94 3.433725 6 Li s + 102 -3.221632 6 Li s 131 3.079337 7 Li s + 98 2.396178 6 Li s 10 2.030267 1 Li s + 149 -1.830669 8 H s 33 -1.807516 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.198096D+00 + MO Center= -3.6D-02, 5.3D-02, 1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.613050 7 Li s 65 5.442800 5 Li s + 127 -2.447646 7 Li s 131 2.317853 7 Li s + 69 2.278771 5 Li s 141 1.731768 7 Li dxx + 146 1.678351 7 Li dzz 83 -1.659187 5 Li dxx + 88 -1.643019 5 Li dzz 73 -1.511002 5 Li s + + Vector 117 Occ=0.000000D+00 E= 1.207221D+00 + MO Center= -2.4D-02, 6.2D-01, -2.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.203424 8 H s 41 2.126834 3 H s + 10 -1.739017 1 Li s 102 1.735193 6 Li s + 42 1.351533 3 H s 94 -1.353653 6 Li s + 98 1.183512 6 Li s 43 1.079172 3 H s + 47 1.028366 3 H px 49 1.017655 3 H pz + + Vector 118 Occ=0.000000D+00 E= 1.221157D+00 + MO Center= -3.8D-03, 4.0D-01, 1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.498627 7 Li s 73 2.436893 5 Li s + 52 -1.461813 4 H s 32 1.421710 2 H s + 126 -1.426813 7 Li pz 66 1.397995 5 Li px + 68 -1.401713 5 Li pz 124 1.374480 7 Li px + 123 1.348477 7 Li s 65 -1.321512 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.252328D+00 + MO Center= -2.4D-03, -7.1D-01, -1.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -5.247353 6 Li s 6 5.150669 1 Li s + 10 3.964861 1 Li s 98 -3.906405 6 Li s + 102 1.515528 6 Li s 14 -1.490837 1 Li s + 96 -1.474077 6 Li py 8 1.395050 1 Li py + 25 1.191640 1 Li dxy 116 1.181614 6 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.259543D+00 + MO Center= 4.3D-03, -7.7D-02, 1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.359308 6 Li px 7 1.287730 1 Li px + 9 -1.254162 1 Li pz 97 1.215751 6 Li pz + 113 -1.210265 6 Li dxy 25 1.086448 1 Li dxy + 28 -1.085336 1 Li dyz 116 1.082147 6 Li dyz + 142 0.956268 7 Li dxy 87 -0.922298 5 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.260317D+00 + MO Center= 1.6D-02, 6.5D-01, 2.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.818184 5 Li s 127 5.847266 7 Li s + 65 3.752536 5 Li s 123 3.765690 7 Li s + 14 3.730653 1 Li s 73 -3.656171 5 Li s + 131 -3.669055 7 Li s 102 3.600424 6 Li s + 43 -3.570511 3 H s 98 -3.572520 6 Li s + + Vector 122 Occ=0.000000D+00 E= 1.332570D+00 + MO Center= 1.8D-04, -4.5D-01, -9.9D-04, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.861854 2 H s 53 2.854799 4 H s + 32 -2.517565 2 H s 52 -2.514435 4 H s + 94 1.681408 6 Li s 6 1.628890 1 Li s + 42 -1.112305 3 H s 149 -1.070231 8 H s + 14 1.038287 1 Li s 131 -1.040951 7 Li s + + Vector 123 Occ=0.000000D+00 E= 1.346689D+00 + MO Center= -1.9D-02, -3.9D-01, -1.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.140876 6 Li s 6 2.127716 1 Li s + 14 -2.094493 1 Li s 102 2.100270 6 Li s + 10 0.857365 1 Li s 98 -0.842077 6 Li s + 148 0.808620 8 H s 41 -0.798287 3 H s + 8 0.738559 1 Li py 96 -0.742117 6 Li py + + Vector 124 Occ=0.000000D+00 E= 1.357389D+00 + MO Center= -5.5D-03, -6.3D-01, -9.5D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.671005 1 Li dxx 23 -0.673337 1 Li dzz + 106 0.672768 6 Li dxx 111 -0.664422 6 Li dzz + 37 -0.523506 2 H px 57 0.523386 4 H px + 39 -0.506788 2 H pz 59 0.507293 4 H pz + 7 0.342106 1 Li px 9 -0.342089 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.373287D+00 + MO Center= -7.2D-03, -1.9D-01, -1.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.947941 5 Li s 123 -1.955318 7 Li s + 33 -0.998368 2 H s 53 0.990407 4 H s + 69 -0.973386 5 Li s 127 0.971229 7 Li s + 73 0.782758 5 Li s 131 -0.779290 7 Li s + 79 -0.729266 5 Li dxz 137 0.731913 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.392131D+00 + MO Center= -1.8D-02, -9.6D-01, -2.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.896825 6 Li s 6 6.848424 1 Li s + 115 2.271009 6 Li dyy 27 -2.246912 1 Li dyy + 98 -2.079801 6 Li s 10 2.056664 1 Li s + 114 -1.746617 6 Li dxz 26 1.709251 1 Li dxz + 95 1.402191 6 Li px 97 1.401057 6 Li pz + + Vector 127 Occ=0.000000D+00 E= 1.400872D+00 + MO Center= -4.4D-03, 8.0D-02, 8.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.091195 1 Li s 123 -1.945112 7 Li s + 65 -1.930198 5 Li s 94 1.810909 6 Li s + 14 -1.266577 1 Li s 131 1.187224 7 Li s + 73 1.158976 5 Li s 102 -1.096709 6 Li s + 32 -0.796522 2 H s 52 -0.791534 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.438406D+00 + MO Center= 3.2D-02, 7.8D-01, 4.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.719713 8 H pz 47 0.706890 3 H px + 49 -0.707387 3 H pz 154 -0.697990 8 H px + 135 -0.632150 7 Li dxx 82 0.623254 5 Li dzz + 77 -0.556378 5 Li dxx 140 0.552181 7 Li dzz + 139 -0.388186 7 Li dyz 78 0.385662 5 Li dxy + + Vector 129 Occ=0.000000D+00 E= 1.465611D+00 + MO Center= -2.6D-02, -7.0D-01, -3.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.415179 5 Li s 131 -5.426338 7 Li s + 65 2.988702 5 Li s 123 -3.000182 7 Li s + 33 -1.694110 2 H s 53 1.694418 4 H s + 86 -1.700600 5 Li dyy 144 1.698746 7 Li dyy + 146 1.554275 7 Li dzz 83 -1.537552 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.505578D+00 + MO Center= -1.0D-02, -2.6D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.989977 6 Li s 6 3.939046 1 Li s + 65 3.032875 5 Li s 123 2.985620 7 Li s + 14 -2.516448 1 Li s 102 -2.446570 6 Li s + 73 2.434332 5 Li s 131 2.389678 7 Li s + 69 -2.181334 5 Li s 127 -2.184208 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.569785D+00 + MO Center= 9.7D-03, 8.1D-01, 1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.385820 5 Li s 131 -2.378980 7 Li s + 123 -1.883435 7 Li s 65 1.860725 5 Li s + 86 -1.129224 5 Li dyy 144 1.134657 7 Li dyy + 146 0.984518 7 Li dzz 83 -0.969314 5 Li dxx + 88 -0.962398 5 Li dzz 141 0.966152 7 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.580561D+00 + MO Center= 3.2D-02, 1.1D+00, 3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 -5.657672 3 H s 148 5.643135 8 H s + 102 -5.542978 6 Li s 14 5.431756 1 Li s + 43 2.801065 3 H s 154 -2.792090 8 H px + 47 -2.769260 3 H px 156 -2.740927 8 H pz + 49 -2.722707 3 H pz 150 -2.700556 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.612166D+00 + MO Center= -4.3D-03, 3.8D-02, -7.1D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.365948 1 Li s 94 12.227361 6 Li s + 65 11.957177 5 Li s 123 11.938297 7 Li s + 86 -4.667341 5 Li dyy 144 -4.661133 7 Li dyy + 24 -4.550472 1 Li dxx 29 -4.543581 1 Li dzz + 88 -4.510440 5 Li dzz 83 -4.474098 5 Li dxx + + Vector 134 Occ=0.000000D+00 E= 1.671705D+00 + MO Center= 1.6D-02, 7.4D-01, 7.5D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 15.896940 5 Li s 123 -15.838256 7 Li s + 86 -6.483383 5 Li dyy 144 6.451280 7 Li dyy + 83 -6.249136 5 Li dxx 88 -6.233585 5 Li dzz + 146 6.240354 7 Li dzz 141 6.194865 7 Li dxx + 73 3.486502 5 Li s 131 -3.491536 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.729479D+00 + MO Center= 4.8D-03, -2.9D-01, 1.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.031910 6 Li s 6 12.703289 1 Li s + 123 -8.851429 7 Li s 65 -8.737957 5 Li s + 115 -5.671534 6 Li dyy 27 -5.457607 1 Li dyy + 112 -5.423510 6 Li dxx 117 -5.418764 6 Li dzz + 24 -5.290578 1 Li dxx 29 -5.297440 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.745627D+00 + MO Center= -3.5D-02, -1.1D+00, -3.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.715211 1 Li s 102 -17.645993 6 Li s + 6 13.423443 1 Li s 94 -13.208298 6 Li s + 24 -6.683648 1 Li dxx 29 -6.663815 1 Li dzz + 112 6.566345 6 Li dxx 117 6.541188 6 Li dzz + 27 -6.061271 1 Li dyy 115 5.995320 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.508602D+00 + MO Center= 1.3D-02, -4.3D-01, -3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.524397 4 H s 32 2.438945 2 H s + 51 -1.987340 4 H s 31 -1.930548 2 H s + 102 -1.567973 6 Li s 131 1.540371 7 Li s + 14 -1.476766 1 Li s 73 1.473153 5 Li s + 53 -1.301789 4 H s 33 -1.271415 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.551284D+00 + MO Center= -3.5D-02, -7.7D-01, 2.2D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.129651 2 H s 52 -3.065308 4 H s + 31 -2.217391 2 H s 51 2.166341 4 H s + 73 1.875881 5 Li s 131 -1.851858 7 Li s + 30 1.189132 2 H s 50 -1.161042 4 H s + 33 -1.141133 2 H s 53 1.108317 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.678819D+00 + MO Center= 5.5D-02, 1.3D+00, 6.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.541559 8 H s 41 4.370205 3 H s + 149 2.896541 8 H s 42 -2.688878 3 H s + 6 -1.926619 1 Li s 94 1.861813 6 Li s + 150 -1.520046 8 H s 43 1.434995 3 H s + 102 -1.243656 6 Li s 147 1.216954 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.718073D+00 + MO Center= 1.4D-03, 9.3D-01, 7.5D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.136053 3 H s 14 -1.751266 1 Li s + 41 -1.712574 3 H s 149 1.719747 8 H s + 102 -1.708070 6 Li s 73 1.660755 5 Li s + 131 1.666454 7 Li s 148 -1.134491 8 H s + 40 1.063728 3 H s 31 -0.966580 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.493329D+00 + MO Center= 2.3D-02, -8.5D-01, -6.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.741989 1 Li s 94 -1.740562 6 Li s + 102 1.097433 6 Li s 14 -1.071710 1 Li s + 98 1.059584 6 Li s 10 -1.036822 1 Li s + 54 -0.674272 4 H px 56 -0.664701 4 H pz + 34 -0.648468 2 H px 36 -0.635519 2 H pz + + Vector 142 Occ=0.000000D+00 E= 3.498276D+00 + MO Center= -5.6D-02, -8.6D-01, 1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.682710 2 H px 36 0.663645 2 H pz + 97 0.665106 6 Li pz 9 -0.659069 1 Li pz + 95 -0.659145 6 Li px 54 -0.647484 4 H px + 7 0.642596 1 Li px 56 -0.644831 4 H pz + 37 -0.622060 2 H px 39 -0.603877 2 H pz + + Vector 143 Occ=0.000000D+00 E= 3.519368D+00 + MO Center= -1.8D-02, -8.8D-01, -1.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.561500 5 Li s 123 -1.560171 7 Li s + 35 -0.774705 2 H py 55 0.778300 4 H py + 73 -0.774764 5 Li s 131 0.775519 7 Li s + 38 0.761002 2 H py 58 -0.764705 4 H py + 67 -0.430538 5 Li py 125 0.429084 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.549348D+00 + MO Center= -1.4D-02, -8.0D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.445296 5 Li s 127 1.452465 7 Li s + 65 -1.200756 5 Li s 123 -1.188211 7 Li s + 10 -1.150911 1 Li s 98 -1.141284 6 Li s + 58 0.857658 4 H py 38 0.851712 2 H py + 55 -0.850207 4 H py 35 -0.844576 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.620509D+00 + MO Center= 3.8D-02, 7.7D-01, 6.3D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.715038 5 Li s 127 1.719858 7 Li s + 14 1.601154 1 Li s 73 -1.520464 5 Li s + 131 -1.521131 7 Li s 102 1.426065 6 Li s + 6 -1.405477 1 Li s 94 -1.405900 6 Li s + 43 -1.230852 3 H s 150 -1.158949 8 H s + + Vector 146 Occ=0.000000D+00 E= 3.639928D+00 + MO Center= -3.1D-02, -8.2D-01, -4.6D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.893781 2 H s 52 -1.859988 4 H s + 123 -1.503122 7 Li s 65 1.492145 5 Li s + 33 -0.608686 2 H s 53 0.598593 4 H s + 34 -0.561974 2 H px 56 0.560115 4 H pz + 36 0.546000 2 H pz 35 -0.534306 2 H py + + Vector 147 Occ=0.000000D+00 E= 3.779520D+00 + MO Center= -3.8D-03, -1.4D-01, 6.4D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.884967 2 H s 52 1.878550 4 H s + 33 -0.816180 2 H s 53 -0.813079 4 H s + 41 0.799257 3 H s 148 0.784740 8 H s + 42 -0.622608 3 H s 149 -0.615203 8 H s + 94 -0.604085 6 Li s 59 0.594545 4 H pz + + Vector 148 Occ=0.000000D+00 E= 4.198573D+00 + MO Center= 7.9D-02, 1.2D+00, 8.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.407525 6 Li s 14 4.122738 1 Li s + 94 2.172957 6 Li s 6 -2.156782 1 Li s + 149 -1.247997 8 H s 42 0.996688 3 H s + 152 -0.957666 8 H py 155 0.893067 8 H py + 96 0.877818 6 Li py 45 0.828835 3 H py + + Vector 149 Occ=0.000000D+00 E= 4.212884D+00 + MO Center= 8.8D-02, 1.4D+00, 8.9D-02, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.776242 5 Li s 123 -1.696270 7 Li s + 131 0.872073 7 Li s 73 -0.789501 5 Li s + 153 -0.734761 8 H pz 151 0.719382 8 H px + 156 0.692111 8 H pz 154 -0.682072 8 H px + 46 -0.627993 3 H pz 44 0.619221 3 H px + + Vector 150 Occ=0.000000D+00 E= 4.224483D+00 + MO Center= -1.0D-02, 1.2D+00, -4.4D-03, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.054050 3 H s 149 1.881979 8 H s + 14 1.835686 1 Li s 73 -1.629359 5 Li s + 102 1.561349 6 Li s 131 -1.568928 7 Li s + 32 1.512356 2 H s 52 1.503972 4 H s + 94 1.236703 6 Li s 127 1.151841 7 Li s + + Vector 151 Occ=0.000000D+00 E= 4.232419D+00 + MO Center= -1.5D-02, 1.4D+00, -6.7D-03, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.734292 3 H pz 46 -0.725358 3 H pz + 47 -0.725157 3 H px 44 0.715464 3 H px + 154 0.624273 8 H px 156 -0.625498 8 H pz + 153 0.616566 8 H pz 151 -0.610611 8 H px + 66 -0.173078 5 Li px 141 0.159872 7 Li dxx + + Vector 152 Occ=0.000000D+00 E= 4.320538D+00 + MO Center= -2.4D-03, -3.3D-02, -6.7D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.425275 5 Li s 123 2.434785 7 Li s + 6 -1.476187 1 Li s 94 -1.450341 6 Li s + 60 -0.803327 5 Li s 1 0.799321 1 Li s + 89 0.797837 6 Li s 118 -0.800362 7 Li s + 2 -0.771558 1 Li s 90 -0.772021 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.355026D+00 + MO Center= 5.8D-03, 8.6D-01, 2.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -2.884803 7 Li s 65 2.863715 5 Li s + 118 1.163770 7 Li s 60 -1.155721 5 Li s + 119 -1.043398 7 Li s 61 1.035462 5 Li s + 138 0.695060 7 Li dyy 80 -0.690918 5 Li dyy + 82 -0.674512 5 Li dzz 135 0.676437 7 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.378428D+00 + MO Center= -7.1D-02, -8.6D-01, -7.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.027830 1 Li s 94 -2.840215 6 Li s + 14 -1.596922 1 Li s 102 1.554943 6 Li s + 10 -1.245334 1 Li s 98 1.241159 6 Li s + 1 -1.164773 1 Li s 2 1.095211 1 Li s + 89 1.089366 6 Li s 90 -1.034655 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.413586D+00 + MO Center= 5.1D-02, -1.7D-01, 4.2D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.394571 5 Li s 123 2.398076 7 Li s + 94 2.321789 6 Li s 6 2.146855 1 Li s + 89 -0.877373 6 Li s 1 -0.787136 1 Li s + 60 -0.766726 5 Li s 118 -0.761238 7 Li s + 90 0.712340 6 Li s 106 -0.663468 6 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.600858D+00 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.513356 6 Li s 14 2.471342 1 Li s + 41 -1.704793 3 H s 148 1.706162 8 H s + 42 -1.399387 3 H s 149 1.397264 8 H s + 47 -1.087279 3 H px 154 -1.091387 8 H px + 49 -1.070818 3 H pz 156 -1.075235 8 H pz alpha - beta orbital overlaps @@ -8936,82 +14710,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.996 0.996 1.000 1.000 0.999 0.999 1.000 0.960 0.935 0.988 + overlap 0.995 0.995 1.000 1.000 0.999 0.999 1.000 0.957 0.935 0.988 alpha 11 12 13 14 15 16 17 18 19 20 beta 12 10 13 14 15 16 17 18 19 20 - overlap 0.986 0.974 0.925 0.931 0.932 0.974 0.923 0.985 0.969 0.978 + overlap 0.982 0.975 0.928 0.937 0.931 0.975 0.922 0.985 0.963 0.978 alpha 21 22 23 24 25 26 27 28 29 30 beta 23 24 22 21 25 27 26 28 29 30 - overlap 0.883 0.936 0.968 0.992 0.943 0.929 0.951 0.985 0.973 0.896 + overlap 0.878 0.932 0.970 0.991 0.938 0.851 0.873 0.986 0.971 0.878 alpha 31 32 33 34 35 36 37 38 39 40 - beta 35 31 32 37 33 39 34 36 38 40 - overlap 0.897 0.942 0.852 0.937 0.748 0.912 0.948 0.825 0.932 0.860 + beta 35 32 31 37 33 39 34 36 38 40 + overlap 0.882 0.859 0.935 0.932 0.756 0.915 0.940 0.816 0.920 0.863 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 46 47 48 50 51 - overlap 0.965 0.987 0.980 0.900 0.953 0.979 0.890 0.893 0.912 0.952 + overlap 0.966 0.987 0.981 0.899 0.952 0.980 0.821 0.821 0.905 0.972 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 54 52 57 53 55 56 58 59 60 - overlap 0.943 0.629 0.967 0.723 0.976 0.965 0.972 0.990 0.983 0.990 + beta 49 53 52 57 54 55 56 58 59 60 + overlap 0.960 0.609 0.966 0.719 0.944 0.961 0.971 0.988 0.983 0.990 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 64 63 65 66 67 68 69 70 - overlap 0.995 0.991 0.990 0.964 0.962 0.973 0.993 0.971 0.995 0.981 + overlap 0.996 0.991 0.990 0.879 0.877 0.993 0.984 0.979 0.995 0.985 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 74 73 75 76 77 78 80 81 - overlap 0.984 0.996 0.984 0.995 0.975 0.961 0.975 0.866 0.910 0.960 + beta 71 72 73 75 74 76 77 78 80 79 + overlap 0.986 0.996 0.985 0.978 0.998 0.975 0.986 0.995 0.988 0.969 alpha 81 82 83 84 85 86 87 88 89 90 - beta 79 82 83 84 86 87 85 89 90 88 - overlap 0.929 0.999 0.995 0.984 0.954 0.992 0.996 0.939 0.944 0.996 + beta 82 81 83 86 84 87 85 88 89 90 + overlap 0.949 0.998 0.996 0.909 0.945 0.990 0.994 0.929 0.954 0.997 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 94 92 93 95 96 97 98 99 100 - overlap 0.909 0.707 0.998 0.996 0.997 0.763 0.985 0.953 0.998 0.983 + beta 94 91 92 93 95 96 97 98 99 100 + overlap 0.771 0.974 0.998 0.995 0.997 0.782 0.984 0.944 0.998 0.982 alpha 101 102 103 104 105 106 107 108 109 110 - beta 102 103 101 105 104 106 107 110 108 109 - overlap 0.903 0.912 0.977 0.927 0.902 0.933 0.922 0.748 0.989 0.751 + beta 101 102 103 105 104 106 107 110 108 109 + overlap 0.932 0.809 0.864 0.943 0.937 0.925 0.935 0.946 0.988 0.946 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 113 112 114 117 115 116 118 120 119 - overlap 0.972 0.968 0.999 0.892 0.862 0.957 0.997 0.997 0.936 0.939 + beta 111 112 113 114 117 115 116 118 119 121 + overlap 0.965 0.959 0.999 0.881 0.866 0.971 0.993 0.995 0.992 0.984 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 124 122 123 125 127 126 128 132 129 - overlap 0.999 0.963 0.986 0.985 0.997 0.933 0.985 0.987 0.920 0.998 + beta 120 122 123 124 125 126 127 128 132 129 + overlap 0.998 0.990 0.971 0.982 0.997 0.960 0.999 0.982 0.930 0.999 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 131 133 134 135 136 139 137 138 140 - overlap 0.998 0.996 0.998 0.999 0.992 0.989 0.977 0.904 1.000 0.894 + overlap 0.998 0.995 0.999 0.999 0.998 0.993 0.980 0.904 1.000 0.896 alpha 141 142 143 144 145 146 147 148 149 150 - beta 146 141 142 143 144 147 145 149 148 151 - overlap 0.703 0.992 0.992 1.000 0.980 0.676 0.745 0.917 0.964 0.999 + beta 145 141 142 143 144 147 146 149 148 151 + overlap 0.874 0.999 1.000 1.000 0.973 0.700 0.976 0.971 0.974 0.996 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.726 0.990 1.000 0.958 0.993 0.986 + overlap 0.730 0.978 0.998 0.961 0.995 0.981 -------------------------- Expectation value of S2: @@ -9021,13 +14795,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00303222 y = -0.09280559 z = -0.00360499 + x = -0.00278565 y = -0.10155147 z = -0.00343350 moments of inertia (a.u.) ------------------ - 232.099913776558 -1.051566439899 43.338818757640 - -1.051566439899 247.144295159367 -0.571050790498 - 43.338818757640 -0.571050790498 230.519733896390 + 238.686974926869 -1.079034487191 43.553365651055 + -1.079034487191 251.471582818274 -0.566579225892 + 43.553365651055 -0.566579225892 236.991802274926 Multipole analysis of the density --------------------------------- @@ -9036,20 +14810,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.004152 -0.013852 0.019325 -0.001320 - 1 0 1 0 0.442363 -0.630844 1.172905 -0.099698 - 1 0 0 1 0.002392 -0.020117 0.024659 -0.002149 + 1 1 0 0 0.003994 -0.015463 0.018144 0.001314 + 1 0 1 0 0.382769 -0.622125 1.198032 -0.193138 + 1 0 0 1 0.001276 -0.021636 0.023229 -0.000317 - 2 2 0 0 -4.677260 -34.096347 -27.100147 56.519233 - 2 1 1 0 0.070559 -0.269575 -0.373686 0.713821 - 2 1 0 1 -2.090191 8.621064 11.144428 -21.855683 - 2 0 2 0 -6.066951 -34.623461 -28.651527 57.208037 - 2 0 1 1 0.029707 -0.201764 -0.292615 0.524086 - 2 0 0 2 -4.592660 -34.410217 -27.483991 57.301548 + 2 2 0 0 -4.420079 -34.394830 -27.338630 57.313380 + 2 1 1 0 0.070059 -0.275903 -0.375388 0.721351 + 2 1 0 1 -2.209566 8.537001 11.067728 -21.814295 + 2 0 2 0 -5.727918 -35.462854 -29.369865 59.104801 + 2 0 1 1 0.029023 -0.198983 -0.285986 0.513991 + 2 0 0 2 -4.317662 -34.723519 -27.729888 58.135746 Line search: - step= 1.00 grad=-8.3D-04 hess= 9.0D-05 energy= -31.954291 mode=restrict - new step= 4.00 predicted energy= -31.955419 + step= 1.00 grad=-1.8D-03 hess= 2.9D-04 energy= -31.955558 mode=downhill + new step= 3.04 predicted energy= -31.956759 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 @@ -9063,14 +14845,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.91672342 -1.02892003 -0.90704090 - 2 h 1.0000 -0.97364437 -0.86964145 0.95024266 - 3 h 1.0000 -0.28361585 1.45350905 -0.27096593 - 4 h 1.0000 0.93893796 -0.85925849 -0.99292298 - 5 li 3.0000 1.24862912 0.84932742 -1.23991268 - 6 li 3.0000 0.87779145 -1.08796541 0.85982037 - 7 li 3.0000 -1.22226650 0.83596356 1.27184003 - 8 h 1.0000 0.35563811 1.41717745 0.35789891 + 1 li 3.0000 -0.93531417 -1.06657943 -0.92589352 + 2 h 1.0000 -0.97727393 -0.88969398 0.95365210 + 3 h 1.0000 -0.25610026 1.48068656 -0.24426167 + 4 h 1.0000 0.94267747 -0.87875639 -0.99533385 + 5 li 3.0000 1.27840378 0.88087836 -1.26884566 + 6 li 3.0000 0.89473319 -1.13063698 0.87665838 + 7 li 3.0000 -1.24993888 0.86674083 1.30308558 + 8 h 1.0000 0.32755930 1.44755314 0.32989810 Atomic Mass ----------- @@ -9079,13 +14861,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 23.1017978837 + Effective nuclear repulsion energy (a.u.) 22.6720840172 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0007411637 -0.2891220198 -0.0030743933 + 0.0009719494 -0.3571626033 -0.0019482234 NWChem DFT Module @@ -9119,9 +14901,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -9130,15 +14912,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -9146,7 +14928,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -9158,1956 +14940,3207 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 133.6 - Time prior to 1st pass: 133.6 + Time after variat. SCF: 24.1 + Time prior to 1st pass: 24.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 + Grid integrated density: 15.000004814707 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9550289147 -5.51D+01 3.69D-04 6.85D-04 138.4 - 2.36D-04 6.92D-04 - d= 0,ls=0.0,diis 2 -31.9554873883 -4.58D-04 1.30D-04 9.96D-05 143.0 - 2.69D-05 2.11D-05 - d= 0,ls=0.0,diis 3 -31.9555264109 -3.90D-05 1.02D-04 5.27D-06 147.5 - 1.46D-05 3.85D-06 - d= 0,ls=0.0,diis 4 -31.9555321670 -5.76D-06 3.72D-05 5.75D-07 151.9 - 4.17D-06 1.87D-07 - d= 0,ls=0.0,diis 5 -31.9555325984 -4.31D-07 1.56D-05 3.22D-08 156.5 - 1.57D-06 3.05D-08 - d= 0,ls=0.0,diis 6 -31.9555326320 -3.36D-08 4.91D-06 2.20D-09 161.0 - 6.74D-07 8.44D-10 + d= 0,ls=0.0,diis 1 -31.9557797495 -5.46D+01 8.40D-04 1.16D-03 24.6 + 4.89D-04 8.29D-04 + Grid integrated density: 15.000004930029 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9566400417 -8.60D-04 4.55D-04 2.11D-04 25.2 + 5.62D-05 5.31D-05 + Grid integrated density: 15.000004953100 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9567243315 -8.43D-05 1.50D-04 2.47D-05 25.7 + 3.16D-05 1.07D-05 + Grid integrated density: 15.000004967396 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9567441741 -1.98D-05 1.16D-04 4.44D-06 26.2 + 8.27D-06 1.33D-06 + Grid integrated density: 15.000004971490 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9567471218 -2.95D-06 2.93D-05 3.07D-07 26.8 + 3.38D-06 3.83D-08 + Grid integrated density: 15.000004972773 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9567472550 -1.33D-07 7.23D-06 5.86D-09 27.3 + 6.48D-07 3.18D-09 + Grid integrated density: 15.000004972646 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9567472621 -7.02D-09 3.22D-06 4.35D-10 27.9 + 3.02D-07 1.94D-10 + Grid integrated density: 15.000004972693 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 8 -31.9567472631 -1.06D-09 9.81D-07 3.96D-11 28.4 + 8.37D-08 2.81D-11 + Grid integrated density: 15.000004972685 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 9 -31.9567472632 -1.12D-10 1.32D-07 3.13D-12 29.0 + 3.66D-08 3.22D-12 - Total DFT energy = -31.955532632005 - One electron energy = -84.957173540576 - Coulomb energy = 38.361023361351 - Exchange-Corr. energy = -8.461180336458 - Nuclear repulsion energy = 23.101797883677 + Total DFT energy = -31.956747263232 + One electron energy = -84.086595460987 + Coulomb energy = 37.910523737794 + Exchange-Corr. energy = -8.452759557272 + Nuclear repulsion energy = 22.672084017234 - Numeric. integr. density = 14.999986018697 + Numeric. integr. density = 15.000004972685 - Total iterative time = 27.4s + Total iterative time = 4.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.284379D+00 - MO Center= 1.1D+00, 8.5D-01, -1.1D+00, r^2= 8.3D-01 + Vector 1 Occ=1.000000D+00 E=-2.289401D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.601364 5 Li s 61 0.387665 5 Li s - 118 0.151209 7 Li s + 60 0.606020 5 Li s 61 0.391021 5 Li s + 118 0.132075 7 Li s 119 0.085804 7 Li s + 65 0.069562 5 Li s 86 -0.054063 5 Li dyy + 83 -0.052977 5 Li dxx 88 -0.052947 5 Li dzz + 66 0.035483 5 Li px 68 -0.035184 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.284176D+00 - MO Center= -1.1D+00, 8.4D-01, 1.1D+00, r^2= 8.3D-01 + Vector 2 Occ=1.000000D+00 E=-2.289227D+00 + MO Center= -1.1D+00, 8.7D-01, 1.2D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.601453 7 Li s 119 0.387465 7 Li s - 60 -0.151590 5 Li s + 118 0.606085 7 Li s 119 0.390781 7 Li s + 60 -0.132390 5 Li s 61 -0.084775 5 Li s + 123 0.075560 7 Li s 144 -0.055930 7 Li dyy + 146 -0.053590 7 Li dzz 141 -0.052924 7 Li dxx + 126 0.033788 7 Li pz 124 -0.032207 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.270167D+00 - MO Center= -1.3D-01, -1.1D+00, -1.3D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.267768D+00 + MO Center= -1.9D-01, -1.1D+00, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.463703 1 Li s 89 0.411236 6 Li s - 2 0.298621 1 Li s 90 0.265123 6 Li s + 1 0.478080 1 Li s 89 0.394571 6 Li s + 2 0.308341 1 Li s 90 0.254999 6 Li s + 6 0.073806 1 Li s 94 0.068319 6 Li s + 24 -0.043764 1 Li dxx 29 -0.043772 1 Li dzz + 27 -0.042488 1 Li dyy 10 0.035229 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.269250D+00 - MO Center= 8.8D-02, -1.1D+00, 8.2D-02, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.267002D+00 + MO Center= 1.5D-01, -1.1D+00, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.464593 6 Li s 1 -0.412244 1 Li s - 90 0.296698 6 Li s 14 -0.288336 1 Li s - 102 0.289464 6 Li s 2 -0.262992 1 Li s + 89 0.478855 6 Li s 1 -0.395515 1 Li s + 90 0.306129 6 Li s 2 -0.252346 1 Li s + 14 -0.251516 1 Li s 102 0.251722 6 Li s + 98 0.080214 6 Li s 10 -0.074206 1 Li s + 112 -0.049666 6 Li dxx 117 -0.049338 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.722714D-01 - MO Center= 3.4D-02, 1.3D+00, 4.1D-02, r^2= 1.0D+00 + Vector 5 Occ=1.000000D+00 E=-6.898364D-01 + MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.230114 3 H s 148 0.229940 8 H s - 40 0.188960 3 H s 147 0.188825 8 H s - 42 0.165552 3 H s 149 0.165456 8 H s + 41 0.229953 3 H s 148 0.229662 8 H s + 40 0.196728 3 H s 147 0.196635 8 H s + 42 0.166768 3 H s 149 0.166538 8 H s + 69 0.105753 5 Li s 127 0.106018 7 Li s + 65 0.092069 5 Li s 123 0.091995 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.688474D-01 - MO Center= -1.7D-02, -7.3D-01, -1.7D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.648298D-01 + MO Center= -1.7D-02, -7.7D-01, -1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.233663 2 H s 52 0.233211 4 H s - 6 0.204444 1 Li s 94 0.201761 6 Li s - 31 0.186020 2 H s 51 0.185570 4 H s + 32 0.229833 2 H s 52 0.229581 4 H s + 6 0.207219 1 Li s 94 0.205057 6 Li s + 31 0.184529 2 H s 51 0.184246 4 H s + 30 0.144674 2 H s 50 0.144470 4 H s + 65 0.129795 5 Li s 123 0.130009 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.299585D-01 - MO Center= -1.4D-02, -7.9D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.234519D-01 + MO Center= -1.5D-02, -8.1D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.232982 2 H s 52 -0.233477 4 H s - 31 0.204453 2 H s 51 -0.204815 4 H s - 30 0.159183 2 H s 50 -0.159477 4 H s - 65 -0.156893 5 Li s 123 0.156456 7 Li s + 32 0.234224 2 H s 52 -0.234496 4 H s + 31 0.204099 2 H s 51 -0.204289 4 H s + 65 -0.163104 5 Li s 123 0.162872 7 Li s + 30 0.158413 2 H s 50 -0.158596 4 H s + 5 0.061173 1 Li pz 93 0.061164 6 Li pz - Vector 8 Occ=1.000000D+00 E=-3.035201D-01 - MO Center= 2.0D-02, 9.4D-01, 2.5D-02, r^2= 4.6D+00 + Vector 8 Occ=1.000000D+00 E=-2.908874D-01 + MO Center= 1.6D-02, 8.9D-01, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.474716 3 H s 149 -0.475769 8 H s - 150 -0.398134 8 H s 43 0.394759 3 H s - 10 0.223562 1 Li s 98 -0.224062 6 Li s - 94 -0.221799 6 Li s 6 0.218431 1 Li s - 41 0.155741 3 H s 148 -0.155982 8 H s + 42 0.476555 3 H s 149 -0.477623 8 H s + 150 -0.466214 8 H s 43 0.461750 3 H s + 94 -0.243961 6 Li s 6 0.242078 1 Li s + 98 -0.240644 6 Li s 10 0.239148 1 Li s + 41 0.129667 3 H s 148 -0.130002 8 H s - Vector 9 Occ=0.000000D+00 E=-1.518184D-01 - MO Center= 1.5D-02, 6.9D-01, 1.4D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.533976D-01 + MO Center= 2.1D-02, 7.7D-01, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.605240 6 Li s 14 0.553585 1 Li s - 98 0.550904 6 Li s 73 -0.540368 5 Li s - 131 -0.541603 7 Li s 10 0.518893 1 Li s - 33 -0.350541 2 H s 53 -0.351049 4 H s - 100 0.201903 6 Li py 12 0.190592 1 Li py + 102 0.534006 6 Li s 98 0.508296 6 Li s + 14 0.487605 1 Li s 10 0.476274 1 Li s + 73 -0.475326 5 Li s 131 -0.476926 7 Li s + 33 -0.382327 2 H s 53 -0.383000 4 H s + 69 0.244076 5 Li s 127 0.241893 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.311802D-01 - MO Center= 2.9D-02, 1.6D+00, 3.3D-02, r^2= 1.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.338373D-01 + MO Center= 2.4D-02, 1.6D+00, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.135580 5 Li s 127 -1.135735 7 Li s - 65 0.456189 5 Li s 123 -0.455310 7 Li s - 33 0.298874 2 H s 53 -0.298274 4 H s - 73 0.286480 5 Li s 131 -0.284777 7 Li s - 130 0.152939 7 Li pz 70 -0.150051 5 Li px + 69 1.073641 5 Li s 127 -1.074516 7 Li s + 65 0.451231 5 Li s 123 -0.450869 7 Li s + 33 0.291408 2 H s 53 -0.289756 4 H s + 73 0.249850 5 Li s 131 -0.247894 7 Li s + 130 0.147436 7 Li pz 70 -0.144844 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.202154D-01 - MO Center= 3.4D-02, -2.1D+00, 2.5D-02, r^2= 7.0D+00 + Vector 11 Occ=0.000000D+00 E=-1.207120D-01 + MO Center= -2.2D-02, -2.1D+00, -3.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.434786 7 Li s 69 0.430613 5 Li s - 43 -0.317237 3 H s 33 -0.299430 2 H s - 123 0.300897 7 Li s 53 -0.298725 4 H s - 65 0.299493 5 Li s 8 0.225138 1 Li py - 96 0.225035 6 Li py 98 -0.218675 6 Li s + 69 0.484134 5 Li s 127 0.486328 7 Li s + 65 0.308582 5 Li s 123 0.309347 7 Li s + 98 -0.286667 6 Li s 10 -0.274760 1 Li s + 43 -0.264799 3 H s 33 -0.246819 2 H s + 53 -0.246685 4 H s 150 -0.220899 8 H s - Vector 12 Occ=0.000000D+00 E=-1.190739D-01 - MO Center= 8.2D-03, 2.5D-01, -4.2D-03, r^2= 1.0D+01 + Vector 12 Occ=0.000000D+00 E=-1.198833D-01 + MO Center= 8.8D-03, 3.0D-01, 8.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.255090 7 Li px 66 0.252329 5 Li px - 68 0.251541 5 Li pz 126 -0.249227 7 Li pz - 70 0.164150 5 Li px 128 -0.163787 7 Li px - 72 0.161412 5 Li pz 130 -0.162068 7 Li pz - 9 0.152978 1 Li pz 97 -0.152992 6 Li pz + 124 -0.254137 7 Li px 66 0.251373 5 Li px + 68 0.250168 5 Li pz 126 -0.247497 7 Li pz + 128 -0.172256 7 Li px 70 0.171270 5 Li px + 72 0.170074 5 Li pz 130 -0.168923 7 Li pz + 9 0.145811 1 Li pz 97 -0.146311 6 Li pz - Vector 13 Occ=0.000000D+00 E=-1.175560D-01 - MO Center= -2.3D-01, -1.0D+00, -2.2D-01, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.163234D-01 + MO Center= -2.4D-01, -1.0D+00, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.182834 1 Li s 150 1.167922 8 H s - 43 -1.154633 3 H s 98 -1.045496 6 Li s - 149 0.434358 8 H s 42 -0.418557 3 H s - 6 0.402633 1 Li s 14 0.376656 1 Li s - 94 -0.357031 6 Li s 102 -0.280819 6 Li s + 43 1.330911 3 H s 150 -1.306146 8 H s + 10 -1.153398 1 Li s 98 0.945120 6 Li s + 42 0.450564 3 H s 149 -0.445768 8 H s + 6 -0.386847 1 Li s 14 -0.386147 1 Li s + 94 0.333356 6 Li s 102 0.254987 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.113532D-01 - MO Center= 1.4D-01, 7.5D-01, 1.5D-01, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.128848D-01 + MO Center= 2.0D-01, 7.3D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.169230 6 Li s 10 1.055543 1 Li s - 73 -0.745540 5 Li s 131 -0.748361 7 Li s - 102 0.728812 6 Li s 14 0.713207 1 Li s - 127 -0.680180 7 Li s 69 -0.674050 5 Li s - 33 -0.482526 2 H s 53 -0.484375 4 H s + 98 1.135294 6 Li s 10 0.938072 1 Li s + 131 -0.707700 7 Li s 73 -0.703613 5 Li s + 102 0.700779 6 Li s 14 0.651024 1 Li s + 127 -0.585847 7 Li s 69 -0.579049 5 Li s + 33 -0.502007 2 H s 53 -0.504242 4 H s - Vector 15 Occ=0.000000D+00 E=-7.415032D-02 - MO Center= 4.9D-02, 1.3D+00, 2.2D-02, r^2= 2.1D+01 + Vector 15 Occ=0.000000D+00 E=-7.646107D-02 + MO Center= 4.8D-02, 1.4D+00, 2.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.723303 6 Li s 10 0.703313 1 Li s - 33 -0.513859 2 H s 53 -0.512856 4 H s - 131 0.442219 7 Li s 73 0.421286 5 Li s - 127 -0.411364 7 Li s 14 -0.407848 1 Li s - 69 -0.406925 5 Li s 102 -0.327947 6 Li s + 131 0.587493 7 Li s 98 0.583819 6 Li s + 10 0.568188 1 Li s 73 0.570906 5 Li s + 14 -0.549177 1 Li s 33 -0.482539 2 H s + 53 -0.481550 4 H s 102 -0.479023 6 Li s + 127 -0.302773 7 Li s 69 -0.299572 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.710766D-02 - MO Center= -2.5D-02, -6.5D-01, 1.4D-04, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-6.856848D-02 + MO Center= -2.0D-02, -4.8D-01, 3.0D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.223883 5 Li s 131 -1.228069 7 Li s - 69 -0.505980 5 Li s 127 0.501883 7 Li s - 75 -0.376440 5 Li py 133 0.378145 7 Li py - 65 -0.359143 5 Li s 123 0.356296 7 Li s - 68 -0.261983 5 Li pz 124 0.257227 7 Li px + 73 1.306179 5 Li s 131 -1.306478 7 Li s + 69 -0.380324 5 Li s 127 0.377926 7 Li s + 75 -0.359390 5 Li py 133 0.360068 7 Li py + 65 -0.354057 5 Li s 123 0.351687 7 Li s + 68 -0.272972 5 Li pz 124 0.267905 7 Li px - Vector 17 Occ=0.000000D+00 E=-6.127335D-02 - MO Center= 2.2D-02, 1.9D+00, 3.1D-02, r^2= 3.3D+01 + Vector 17 Occ=0.000000D+00 E=-6.159260D-02 + MO Center= 2.2D-02, 1.9D+00, 3.0D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.682948 6 Li s 10 1.667227 1 Li s - 150 0.743784 8 H s 43 -0.716563 3 H s - 94 -0.367920 6 Li s 6 0.364845 1 Li s - 99 0.304436 6 Li px 101 0.300848 6 Li pz - 11 0.293566 1 Li px 13 0.287557 1 Li pz + 98 -1.742351 6 Li s 10 1.727557 1 Li s + 150 0.772865 8 H s 43 -0.749723 3 H s + 94 -0.357538 6 Li s 6 0.354743 1 Li s + 99 0.336932 6 Li px 101 0.332344 6 Li pz + 11 0.329563 1 Li px 13 0.322995 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.161248D-02 - MO Center= 3.2D-02, 7.5D-01, 3.3D-02, r^2= 6.4D+01 + Vector 18 Occ=0.000000D+00 E=-5.127082D-02 + MO Center= 4.1D-02, 1.1D+00, 4.1D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.127510 5 Li s 131 1.121408 7 Li s - 103 0.411906 6 Li px 15 -0.404485 1 Li px - 105 0.404135 6 Li pz 17 -0.398998 1 Li pz - 102 -0.360933 6 Li s 104 -0.358677 6 Li py - 16 -0.311238 1 Li py 134 0.202219 7 Li pz + 73 0.906274 5 Li s 131 0.902039 7 Li s + 103 0.373315 6 Li px 105 0.366705 6 Li pz + 15 -0.364062 1 Li px 17 -0.359268 1 Li pz + 104 -0.279361 6 Li py 16 -0.235356 1 Li py + 134 0.212465 7 Li pz 75 0.211212 5 Li py - Vector 19 Occ=0.000000D+00 E=-4.408139D-02 - MO Center= 1.4D-01, 3.2D+00, -1.5D-02, r^2= 5.7D+01 + Vector 19 Occ=0.000000D+00 E=-4.425321D-02 + MO Center= 9.2D-02, 2.6D+00, 5.2D-03, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.836699 5 Li s 131 -6.397944 7 Li s - 74 -1.509597 5 Li px 76 1.476054 5 Li pz - 134 1.482407 7 Li pz 75 -1.461163 5 Li py - 132 -1.405300 7 Li px 133 1.378995 7 Li py - 69 0.935365 5 Li s 127 -0.907905 7 Li s + 73 4.720780 5 Li s 131 -4.491971 7 Li s + 74 -1.260476 5 Li px 134 1.253853 7 Li pz + 76 1.233429 5 Li pz 132 -1.192041 7 Li px + 75 -1.141042 5 Li py 133 1.089867 7 Li py + 69 0.981542 5 Li s 127 -0.965260 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.360664D-02 - MO Center= -2.1D-01, -3.5D+00, -6.9D-02, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E=-4.343195D-02 + MO Center= -1.6D-01, -3.8D+00, -1.0D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.516991 1 Li s 131 -12.416575 7 Li s - 73 -12.032162 5 Li s 102 11.720726 6 Li s - 16 2.659322 1 Li py 104 2.612165 6 Li py - 133 1.824159 7 Li py 75 1.765766 5 Li py - 134 1.635066 7 Li pz 74 1.535565 5 Li px + 14 11.260067 1 Li s 131 -11.280536 7 Li s + 73 -11.004624 5 Li s 102 10.735115 6 Li s + 16 2.526151 1 Li py 104 2.508144 6 Li py + 133 1.725371 7 Li py 75 1.685893 5 Li py + 134 1.477262 7 Li pz 74 1.404399 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.205803D-02 - MO Center= -1.2D-01, -3.8D+00, -1.5D-01, r^2= 5.3D+01 + Vector 21 Occ=0.000000D+00 E=-4.213093D-02 + MO Center= -3.7D-02, -7.4D-01, -3.6D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.756995 6 Li s 14 20.348086 1 Li s - 15 2.825276 1 Li px 17 2.810625 1 Li pz - 103 2.719298 6 Li px 104 -2.700299 6 Li py - 105 2.667400 6 Li pz 16 2.372151 1 Li py - 43 -1.279010 3 H s 150 1.274078 8 H s + 73 10.671318 5 Li s 131 -10.563990 7 Li s + 75 -2.262610 5 Li py 133 2.237811 7 Li py + 17 1.717438 1 Li pz 105 1.710613 6 Li pz + 15 -1.665002 1 Li px 103 -1.640236 6 Li px + 134 0.967206 7 Li pz 74 -0.954794 5 Li px - Vector 22 Occ=0.000000D+00 E=-4.109775D-02 - MO Center= -8.6D-02, -1.5D+00, -9.1D-02, r^2= 4.6D+01 + Vector 22 Occ=0.000000D+00 E=-4.083887D-02 + MO Center= -1.9D-01, -3.9D+00, -2.2D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.805947 5 Li s 131 -12.718293 7 Li s - 75 -2.505392 5 Li py 133 2.480295 7 Li py - 15 -2.011461 1 Li px 17 2.014210 1 Li pz - 105 1.999580 6 Li pz 103 -1.972359 6 Li px - 74 -0.984780 5 Li px 134 0.987844 7 Li pz + 14 19.186117 1 Li s 102 -19.280957 6 Li s + 104 -2.784895 6 Li py 15 2.717659 1 Li px + 17 2.670322 1 Li pz 103 2.552914 6 Li px + 16 2.481639 1 Li py 105 2.466784 6 Li pz + 43 -1.434019 3 H s 150 1.427277 8 H s - Vector 23 Occ=0.000000D+00 E=-3.995337D-02 - MO Center= 9.2D-02, 1.0D+00, 1.1D-01, r^2= 6.7D+01 + Vector 23 Occ=0.000000D+00 E=-3.996308D-02 + MO Center= 1.5D-01, 1.1D+00, 1.7D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.814442 6 Li s 131 -3.241093 7 Li s - 73 -3.150715 5 Li s 14 2.476482 1 Li s - 133 1.417142 7 Li py 75 1.402151 5 Li py - 103 -1.119581 6 Li px 105 -1.092359 6 Li pz - 15 0.929893 1 Li px 17 0.926284 1 Li pz + 102 4.069999 6 Li s 131 -3.078000 7 Li s + 73 -3.043187 5 Li s 14 1.912251 1 Li s + 75 1.395505 5 Li py 133 1.399437 7 Li py + 103 -1.089068 6 Li px 105 -1.068996 6 Li pz + 15 0.792502 1 Li px 17 0.777101 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.955802D-02 - MO Center= 4.8D-02, 5.8D-01, 4.9D-02, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.918816D-02 + MO Center= 2.2D-02, 7.8D-01, 1.9D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.062903 5 Li px 132 -1.049739 7 Li px - 134 -1.048724 7 Li pz 76 1.038628 5 Li pz - 105 -0.384864 6 Li pz 103 0.381172 6 Li px - 15 -0.320726 1 Li px 17 0.311263 1 Li pz - 131 0.188688 7 Li s 73 -0.167407 5 Li s + 132 -1.115033 7 Li px 74 1.106290 5 Li px + 76 1.109484 5 Li pz 134 -1.094979 7 Li pz + 103 0.227344 6 Li px 105 -0.218493 6 Li pz + 15 -0.212213 1 Li px 17 0.196278 1 Li pz + 13 -0.121354 1 Li pz 11 0.118322 1 Li px - Vector 25 Occ=0.000000D+00 E=-3.494994D-02 - MO Center= 1.0D-02, -8.4D-01, 1.4D-03, r^2= 4.9D+01 + Vector 25 Occ=0.000000D+00 E=-3.613435D-02 + MO Center= 5.6D-03, -1.0D+00, -3.5D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -3.636411 1 Li pz 103 -3.637066 6 Li px - 105 3.637244 6 Li pz 15 3.523910 1 Li px - 74 2.458509 5 Li px 76 2.463498 5 Li pz - 132 -2.466266 7 Li px 134 -2.388633 7 Li pz - 13 -0.718644 1 Li pz 101 0.715950 6 Li pz + 17 -3.083850 1 Li pz 103 -3.073098 6 Li px + 105 3.076566 6 Li pz 15 2.982395 1 Li px + 74 1.996836 5 Li px 76 2.003584 5 Li pz + 132 -1.999329 7 Li px 134 -1.954811 7 Li pz + 13 -0.754456 1 Li pz 101 0.752742 6 Li pz - Vector 26 Occ=0.000000D+00 E=-3.364660D-02 - MO Center= -3.8D-02, -2.8D-01, -2.1D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.433676D-02 + MO Center= -5.3D-03, -2.6D-01, 1.1D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.778754 6 Li s 14 12.274237 1 Li s - 16 -4.339587 1 Li py 104 4.037235 6 Li py - 105 4.022098 6 Li pz 103 3.988155 6 Li px - 15 3.901781 1 Li px 17 3.745456 1 Li pz - 132 -2.064084 7 Li px 134 -2.039186 7 Li pz + 14 13.427361 1 Li s 102 -13.394471 6 Li s + 103 3.826439 6 Li px 105 3.844545 6 Li pz + 15 3.767966 1 Li px 17 3.629414 1 Li pz + 16 -3.596113 1 Li py 104 3.350482 6 Li py + 132 -1.721991 7 Li px 134 -1.669331 7 Li pz - Vector 27 Occ=0.000000D+00 E=-3.294647D-02 - MO Center= 8.8D-02, 7.7D-01, 5.5D-02, r^2= 7.4D+01 + Vector 27 Occ=0.000000D+00 E=-3.302493D-02 + MO Center= 6.6D-02, 9.6D-01, 1.7D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.589664 1 Li s 73 -14.080748 5 Li s - 131 -14.108207 7 Li s 102 13.408563 6 Li s - 75 3.046004 5 Li py 133 3.014469 7 Li py - 104 1.779935 6 Li py 16 1.535816 1 Li py - 134 0.778212 7 Li pz 132 -0.744375 7 Li px + 14 10.398403 1 Li s 131 -10.182524 7 Li s + 73 -10.058838 5 Li s 102 9.702447 6 Li s + 75 2.433449 5 Li py 133 2.412530 7 Li py + 104 1.177086 6 Li py 16 1.096710 1 Li py + 10 -0.788685 1 Li s 98 -0.768058 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.104095D-02 - MO Center= -1.5D-02, 3.5D-01, 1.5D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.120490D-02 + MO Center= -2.4D-02, 2.1D-01, 2.4D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.333679 5 Li s 131 -22.119796 7 Li s - 76 4.605229 5 Li pz 134 4.569186 7 Li pz - 74 -4.521335 5 Li px 132 -4.504376 7 Li px - 133 -0.916895 7 Li py 75 0.828694 5 Li py - 33 0.715112 2 H s 53 -0.714815 4 H s + 73 21.527650 5 Li s 131 -21.381144 7 Li s + 76 4.433533 5 Li pz 134 4.406407 7 Li pz + 74 -4.348856 5 Li px 132 -4.341334 7 Li px + 33 0.772487 2 H s 53 -0.774923 4 H s + 133 -0.683674 7 Li py 75 0.602131 5 Li py - Vector 29 Occ=0.000000D+00 E=-2.910068D-02 - MO Center= -9.1D-03, 1.1D+00, 2.3D-03, r^2= 5.1D+01 + Vector 29 Occ=0.000000D+00 E=-3.028126D-02 + MO Center= -3.3D-03, 8.2D-01, 6.6D-03, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.555578 6 Li s 131 -18.475970 7 Li s - 73 -18.377271 5 Li s 14 17.367136 1 Li s - 75 3.324315 5 Li py 133 3.289258 7 Li py - 10 2.918536 1 Li s 98 2.858644 6 Li s - 134 2.621891 7 Li pz 74 2.554374 5 Li px + 131 -16.787401 7 Li s 73 -16.656126 5 Li s + 102 16.588704 6 Li s 14 15.973311 1 Li s + 75 3.129860 5 Li py 133 3.097666 7 Li py + 10 2.676092 1 Li s 98 2.641485 6 Li s + 134 2.380886 7 Li pz 74 2.318457 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.805020D-02 - MO Center= 4.2D-02, 2.6D+00, 4.7D-02, r^2= 7.4D+01 + Vector 30 Occ=0.000000D+00 E=-2.794068D-02 + MO Center= 3.2D-02, 2.6D+00, 3.5D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 71.058222 1 Li s 102 -70.865712 6 Li s - 15 7.740690 1 Li px 17 7.622876 1 Li pz - 103 7.566034 6 Li px 105 7.437641 6 Li pz - 104 -4.445180 6 Li py 16 4.002167 1 Li py - 74 3.093780 5 Li px 132 3.088595 7 Li px + 14 62.496861 1 Li s 102 -62.205102 6 Li s + 15 6.831705 1 Li px 17 6.720897 1 Li pz + 103 6.647507 6 Li px 105 6.529134 6 Li pz + 104 -4.178378 6 Li py 16 3.782707 1 Li py + 74 2.923632 5 Li px 132 2.907905 7 Li px - Vector 31 Occ=0.000000D+00 E=-2.596091D-02 - MO Center= 6.5D-02, -9.3D-01, 6.0D-02, r^2= 4.2D+01 + Vector 31 Occ=0.000000D+00 E=-2.678611D-02 + MO Center= 4.1D-02, -5.6D-01, 4.1D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -51.121694 6 Li s 14 48.118195 1 Li s - 103 6.114179 6 Li px 150 -6.080429 8 H s - 43 6.019411 3 H s 105 5.980895 6 Li pz - 15 5.931995 1 Li px 17 5.878362 1 Li pz - 104 -4.444411 6 Li py 10 -4.067250 1 Li s + 102 -49.478334 6 Li s 14 47.585807 1 Li s + 150 -6.591614 8 H s 43 6.542399 3 H s + 103 5.947870 6 Li px 15 5.875723 1 Li px + 17 5.819747 1 Li pz 105 5.824364 6 Li pz + 104 -4.322146 6 Li py 10 -4.025407 1 Li s - Vector 32 Occ=0.000000D+00 E=-2.188771D-02 - MO Center= -1.0D-01, -2.6D+00, -1.1D-01, r^2= 5.9D+01 + Vector 32 Occ=0.000000D+00 E=-2.207912D-02 + MO Center= -6.5D-02, -2.0D+00, -6.0D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.837677 1 Li s 73 -48.187617 5 Li s - 131 -48.066569 7 Li s 102 47.438603 6 Li s - 104 8.472213 6 Li py 16 8.386444 1 Li py - 75 6.698180 5 Li py 133 6.628394 7 Li py - 15 4.674338 1 Li px 17 4.608504 1 Li pz + 73 32.366566 5 Li s 131 -31.756475 7 Li s + 75 -6.383522 5 Li py 133 6.281682 7 Li py + 15 -4.592377 1 Li px 17 4.614326 1 Li pz + 105 4.594888 6 Li pz 103 -4.440935 6 Li px + 69 3.402706 5 Li s 127 -3.351700 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.144443D-02 - MO Center= -5.9D-02, -1.9D+00, -6.3D-02, r^2= 6.2D+01 + Vector 33 Occ=0.000000D+00 E=-2.182737D-02 + MO Center= -6.6D-02, -2.5D+00, -8.6D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -37.528034 7 Li s 73 37.109144 5 Li s - 133 7.004815 7 Li py 75 -6.964936 5 Li py - 17 5.115018 1 Li pz 15 -5.003565 1 Li px - 105 5.009041 6 Li pz 103 -4.954825 6 Li px - 69 3.469346 5 Li s 127 -3.477570 7 Li s + 14 44.167006 1 Li s 131 -43.523166 7 Li s + 102 43.100768 6 Li s 73 -42.727076 5 Li s + 104 7.891041 6 Li py 16 7.717724 1 Li py + 133 6.317712 7 Li py 75 6.208336 5 Li py + 17 4.192610 1 Li pz 15 4.143470 1 Li px - Vector 34 Occ=0.000000D+00 E=-1.482881D-02 - MO Center= -1.8D-02, -1.7D-01, -1.9D-02, r^2= 6.4D+01 + Vector 34 Occ=0.000000D+00 E=-1.588443D-02 + MO Center= -6.6D-03, -2.8D-01, -6.3D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -5.364665 6 Li px 105 5.362544 6 Li pz - 17 -5.202657 1 Li pz 15 5.008546 1 Li px - 76 3.974389 5 Li pz 132 -3.990972 7 Li px - 74 3.667848 5 Li px 134 -3.601102 7 Li pz - 73 1.551802 5 Li s 131 -1.397604 7 Li s + 103 -5.287793 6 Li px 105 5.277366 6 Li pz + 17 -5.187234 1 Li pz 15 4.978657 1 Li px + 76 3.830639 5 Li pz 132 -3.846252 7 Li px + 74 3.651260 5 Li px 134 -3.596914 7 Li pz + 13 1.108241 1 Li pz 101 -1.107016 6 Li pz - Vector 35 Occ=0.000000D+00 E=-1.316465D-02 - MO Center= 1.3D-01, 2.8D+00, 3.3D-02, r^2= 7.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.361820D-02 + MO Center= -1.9D-02, -1.0D+00, -1.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 53.215563 5 Li s 131 -52.911528 7 Li s - 134 7.664634 7 Li pz 74 -7.594281 5 Li px - 76 7.300558 5 Li pz 132 -7.186837 7 Li px - 75 -6.696561 5 Li py 133 6.561869 7 Li py - 17 3.612712 1 Li pz 15 -3.549374 1 Li px + 14 23.660229 1 Li s 102 -23.366018 6 Li s + 105 6.008194 6 Li pz 103 5.779441 6 Li px + 17 5.720355 1 Li pz 15 5.673248 1 Li px + 16 -5.458888 1 Li py 104 5.082820 6 Li py + 132 -2.605132 7 Li px 74 -2.517360 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.267563D-02 - MO Center= -1.6D-02, -8.8D-01, -1.5D-02, r^2= 5.9D+01 + Vector 36 Occ=0.000000D+00 E=-1.349700D-02 + MO Center= 1.4D-01, 3.2D+00, 1.2D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.978575 1 Li s 102 -17.751652 6 Li s - 16 -5.847046 1 Li py 104 5.524436 6 Li py - 103 5.260772 6 Li px 105 5.250636 6 Li pz - 15 5.142532 1 Li px 17 4.936485 1 Li pz - 132 -2.618815 7 Li px 134 -2.590865 7 Li pz + 73 46.676373 5 Li s 131 -46.140969 7 Li s + 75 -6.731988 5 Li py 133 6.559635 7 Li py + 134 6.591932 7 Li pz 74 -6.404301 5 Li px + 76 6.291347 5 Li pz 132 -6.003245 7 Li px + 15 -3.775428 1 Li px 103 -3.625627 6 Li px - Vector 37 Occ=0.000000D+00 E=-1.178598D-02 - MO Center= 4.4D-03, 2.8D+00, 1.3D-01, r^2= 5.7D+01 + Vector 37 Occ=0.000000D+00 E=-1.191756D-02 + MO Center= -1.7D-02, 2.8D+00, 1.6D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.933521 1 Li s 131 -29.315493 7 Li s - 73 -28.176179 5 Li s 102 27.952200 6 Li s - 69 6.261427 5 Li s 127 6.235899 7 Li s - 98 -5.580189 6 Li s 10 -5.342735 1 Li s - 133 4.934593 7 Li py 75 4.868885 5 Li py + 14 28.747941 1 Li s 131 -28.431379 7 Li s + 73 -27.040994 5 Li s 102 27.060596 6 Li s + 69 5.362225 5 Li s 127 5.373054 7 Li s + 98 -5.024143 6 Li s 133 4.965105 7 Li py + 75 4.856306 5 Li py 10 -4.808152 1 Li s - Vector 38 Occ=0.000000D+00 E=-9.350940D-03 - MO Center= -4.3D-03, -4.6D-01, -1.2D-02, r^2= 3.6D+01 + Vector 38 Occ=0.000000D+00 E=-1.046289D-02 + MO Center= -3.7D-03, -7.9D-01, -2.9D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.809275 5 Li s 131 -12.445362 7 Li s - 127 -8.265213 7 Li s 69 8.156737 5 Li s - 76 3.068447 5 Li pz 74 -2.977671 5 Li px - 132 -2.976288 7 Li px 134 2.974623 7 Li pz - 71 -2.719281 5 Li py 129 2.721771 7 Li py + 73 20.587497 5 Li s 131 -20.195545 7 Li s + 127 -6.581711 7 Li s 69 6.469832 5 Li s + 76 4.236039 5 Li pz 74 -4.168476 5 Li px + 134 4.184131 7 Li pz 132 -4.121177 7 Li px + 71 -2.176732 5 Li py 129 2.185570 7 Li py - Vector 39 Occ=0.000000D+00 E=-7.876751D-03 - MO Center= -4.5D-02, -1.5D+00, -4.5D-02, r^2= 4.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.286506D-03 + MO Center= -4.5D-02, -1.6D+00, -4.8D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.338422 1 Li s 131 -21.942600 7 Li s - 73 -21.668925 5 Li s 102 21.010190 6 Li s - 33 4.957583 2 H s 53 4.940125 4 H s - 104 4.086090 6 Li py 16 3.899997 1 Li py - 98 -3.762173 6 Li s 10 -3.615736 1 Li s + 14 22.900055 1 Li s 131 -22.479060 7 Li s + 73 -22.314535 5 Li s 102 21.740565 6 Li s + 33 4.628262 2 H s 53 4.618072 4 H s + 104 4.357664 6 Li py 16 4.178069 1 Li py + 98 -3.014120 6 Li s 75 2.955298 5 Li py - Vector 40 Occ=0.000000D+00 E=-1.695840D-03 - MO Center= 3.4D-03, -4.1D-01, 3.3D-03, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.322128D-03 + MO Center= -7.9D-04, -6.1D-01, -2.0D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -121.084330 6 Li s 14 119.912385 1 Li s - 15 14.282612 1 Li px 17 14.100687 1 Li pz - 103 14.077108 6 Li px 105 13.821276 6 Li pz - 10 11.306517 1 Li s 98 -10.969194 6 Li s - 104 -8.940111 6 Li py 16 7.768069 1 Li py + 102 -114.273141 6 Li s 14 113.363163 1 Li s + 15 13.744190 1 Li px 17 13.579290 1 Li pz + 103 13.521479 6 Li px 105 13.280916 6 Li pz + 10 10.514162 1 Li s 98 -10.260246 6 Li s + 104 -8.865321 6 Li py 16 7.722734 1 Li py - Vector 41 Occ=0.000000D+00 E= 5.682425D-03 + Vector 41 Occ=0.000000D+00 E= 4.895510D-03 MO Center= -4.3D-02, -1.7D+00, -4.9D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.473696 6 Li s 73 -11.670792 5 Li s - 131 -11.722574 7 Li s 14 9.223247 1 Li s - 69 -7.257217 5 Li s 127 -7.279191 7 Li s - 98 6.873464 6 Li s 10 6.248173 1 Li s - 100 3.405041 6 Li py 12 3.287783 1 Li py + 102 12.150649 6 Li s 131 -10.297338 7 Li s + 73 -10.238830 5 Li s 14 8.613621 1 Li s + 69 -6.509534 5 Li s 127 -6.523945 7 Li s + 98 6.465842 6 Li s 10 6.035983 1 Li s + 100 3.293286 6 Li py 12 3.198174 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.114239D-02 - MO Center= 4.1D-03, 9.7D-02, 2.7D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.079667D-02 + MO Center= 3.7D-03, 2.0D-01, 3.6D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.920265 7 Li px 72 0.903780 5 Li pz - 70 0.878898 5 Li px 130 -0.854594 7 Li pz - 13 0.714434 1 Li pz 99 0.697994 6 Li px - 101 -0.698897 6 Li pz 11 -0.690666 1 Li px - 105 0.657346 6 Li pz 132 0.656515 7 Li px + 128 -0.950665 7 Li px 72 0.925450 5 Li pz + 70 0.918702 5 Li px 130 -0.887676 7 Li pz + 132 0.712827 7 Li px 76 -0.701235 5 Li pz + 74 -0.696342 5 Li px 134 0.697600 7 Li pz + 13 0.653429 1 Li pz 99 0.639371 6 Li px - Vector 43 Occ=0.000000D+00 E= 2.411667D-02 - MO Center= 2.5D-02, 1.4D+00, 1.7D-02, r^2= 3.5D+01 + Vector 43 Occ=0.000000D+00 E= 2.232048D-02 + MO Center= 2.5D-02, 1.3D+00, 1.9D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.920420 5 Li s 131 -23.919895 7 Li s - 69 -4.443555 5 Li s 127 4.433544 7 Li s - 76 4.127468 5 Li pz 134 4.141426 7 Li pz - 74 -4.051232 5 Li px 132 -4.034161 7 Li px - 33 -3.098445 2 H s 53 3.089680 4 H s + 73 20.967788 5 Li s 131 -21.011784 7 Li s + 69 -4.744907 5 Li s 127 4.716992 7 Li s + 76 3.825889 5 Li pz 134 3.835823 7 Li pz + 74 -3.748134 5 Li px 132 -3.740463 7 Li px + 33 -2.857086 2 H s 53 2.856724 4 H s - Vector 44 Occ=0.000000D+00 E= 2.616162D-02 - MO Center= -2.7D-02, -9.3D-01, -3.0D-02, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.551628D-02 + MO Center= -3.3D-02, -9.4D-01, -3.7D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 77.541888 1 Li s 102 -76.990993 6 Li s - 10 19.785151 1 Li s 98 -19.718034 6 Li s - 15 8.154998 1 Li px 17 8.055071 1 Li pz - 103 7.946793 6 Li px 105 7.792898 6 Li pz - 11 5.922492 1 Li px 13 5.839959 1 Li pz + 14 65.912280 1 Li s 102 -65.323830 6 Li s + 10 17.803560 1 Li s 98 -17.730728 6 Li s + 15 6.937843 1 Li px 17 6.861178 1 Li pz + 103 6.745673 6 Li px 105 6.622555 6 Li pz + 11 5.573507 1 Li px 13 5.501162 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.901889D-02 - MO Center= 3.4D-02, 5.3D-01, 2.6D-02, r^2= 3.7D+01 + Vector 45 Occ=0.000000D+00 E= 2.822891D-02 + MO Center= 3.6D-02, 5.4D-01, 2.8D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.809428 6 Li s 73 -26.877116 5 Li s - 131 -26.897220 7 Li s 14 26.400999 1 Li s - 69 -7.777738 5 Li s 127 -7.783483 7 Li s - 104 4.412050 6 Li py 98 4.339015 6 Li s - 16 4.184811 1 Li py 10 3.939644 1 Li s + 102 25.455036 6 Li s 73 -24.663469 5 Li s + 131 -24.613915 7 Li s 14 24.212429 1 Li s + 69 -7.479501 5 Li s 127 -7.490554 7 Li s + 98 4.357023 6 Li s 104 4.161337 6 Li py + 10 3.966840 1 Li s 16 3.958912 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.794396D-02 - MO Center= 3.2D-02, 4.8D-01, -9.3D-03, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.734412D-02 + MO Center= 2.4D-02, 4.9D-01, -1.8D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -33.794238 7 Li s 73 33.454555 5 Li s - 127 -5.521915 7 Li s 69 5.348313 5 Li s - 53 4.551436 4 H s 75 -4.549554 5 Li py - 133 4.547892 7 Li py 33 -4.502125 2 H s - 134 3.681068 7 Li pz 74 -3.579750 5 Li px + 131 -30.986330 7 Li s 73 30.641973 5 Li s + 127 -4.721101 7 Li s 69 4.576406 5 Li s + 53 4.463197 4 H s 33 -4.414280 2 H s + 75 -4.156598 5 Li py 133 4.162042 7 Li py + 134 3.497314 7 Li pz 74 -3.404964 5 Li px - Vector 47 Occ=0.000000D+00 E= 3.974432D-02 - MO Center= -2.1D-02, -1.1D-01, 2.4D-02, r^2= 3.7D+01 + Vector 47 Occ=0.000000D+00 E= 3.885053D-02 + MO Center= -9.0D-03, 4.4D-01, 2.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.557663 5 Li s 127 11.482613 7 Li s - 102 -7.612508 6 Li s 14 -6.723892 1 Li s - 73 6.186891 5 Li s 98 -5.956584 6 Li s - 10 -5.881655 1 Li s 131 5.765116 7 Li s - 71 -2.950095 5 Li py 129 -2.940385 7 Li py + 69 -5.739371 5 Li s 102 5.652580 6 Li s + 127 -5.672743 7 Li s 14 5.434101 1 Li s + 73 -4.931660 5 Li s 131 -4.692370 7 Li s + 98 4.112906 6 Li s 10 3.953364 1 Li s + 71 2.680779 5 Li py 129 2.678460 7 Li py - Vector 48 Occ=0.000000D+00 E= 4.245370D-02 - MO Center= 2.8D-02, 1.2D+00, 4.9D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 4.007794D-02 + MO Center= 2.2D-02, 7.3D-01, 3.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 8.916304 7 Li s 69 8.843221 5 Li s - 43 -6.304360 3 H s 150 -5.987539 8 H s - 102 -3.973882 6 Li s 14 -3.508274 1 Li s - 73 2.813984 5 Li s 131 2.814523 7 Li s - 72 2.179110 5 Li pz 128 2.165070 7 Li px + 69 12.311490 5 Li s 127 12.342230 7 Li s + 102 -6.647508 6 Li s 14 -6.164314 1 Li s + 43 -5.505515 3 H s 150 -5.244338 8 H s + 73 5.169795 5 Li s 131 4.981939 7 Li s + 10 -3.045136 1 Li s 98 -2.808608 6 Li s - Vector 49 Occ=0.000000D+00 E= 5.551115D-02 - MO Center= -1.7D-02, -1.1D-01, -1.9D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.423757D-02 + MO Center= -6.8D-03, 1.0D-01, -1.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -25.153320 1 Li s 102 24.457601 6 Li s - 10 23.058019 1 Li s 98 -23.109466 6 Li s - 100 -4.670272 6 Li py 12 4.358153 1 Li py - 150 4.014703 8 H s 43 -3.933769 3 H s - 11 3.755451 1 Li px 13 3.716564 1 Li pz + 10 21.388586 1 Li s 98 -21.418128 6 Li s + 14 -21.310293 1 Li s 102 20.961768 6 Li s + 100 -4.446933 6 Li py 12 4.171908 1 Li py + 11 3.459204 1 Li px 13 3.415038 1 Li pz + 99 3.321018 6 Li px 104 3.295522 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.265188D-02 - MO Center= 6.9D-02, -8.0D-01, -5.0D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 6.167397D-02 + MO Center= -1.0D-01, -4.2D-01, -1.2D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.226638 6 Li s 14 -14.364545 1 Li s - 98 -13.495904 6 Li s 10 12.872228 1 Li s - 150 -7.295551 8 H s 43 7.023842 3 H s - 101 2.473507 6 Li pz 11 2.433571 1 Li px - 99 2.383464 6 Li px 13 2.220843 1 Li pz + 17 2.721674 1 Li pz 15 -2.633517 1 Li px + 13 -2.564086 1 Li pz 11 2.505519 1 Li px + 105 -2.499347 6 Li pz 103 2.485493 6 Li px + 101 2.314253 6 Li pz 99 -2.275239 6 Li px + 74 -1.906748 5 Li px 134 1.904001 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.359072D-02 - MO Center= -4.1D-01, -3.8D-01, -3.0D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 6.332310D-02 + MO Center= 7.3D-02, -1.2D+00, 6.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.115798 1 Li pz 13 -3.051275 1 Li pz - 15 -2.879146 1 Li px 131 -2.865001 7 Li s - 11 2.832192 1 Li px 73 2.755573 5 Li s - 103 2.348930 6 Li px 105 -2.213933 6 Li pz - 134 2.141596 7 Li pz 74 -2.129071 5 Li px + 131 -16.670161 7 Li s 73 16.571460 5 Li s + 127 9.032764 7 Li s 69 -8.972317 5 Li s + 33 4.339675 2 H s 53 -4.358350 4 H s + 75 -2.600946 5 Li py 133 2.600524 7 Li py + 99 2.462734 6 Li px 101 -2.469680 6 Li pz - Vector 52 Occ=0.000000D+00 E= 6.421069D-02 - MO Center= 3.2D-01, -1.3D+00, 3.1D-01, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.501268D-02 + MO Center= -7.0D-03, -1.5D+00, -3.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.338109 7 Li s 73 16.197591 5 Li s - 127 9.604805 7 Li s 69 -9.506918 5 Li s - 53 -4.500004 4 H s 33 4.475160 2 H s - 101 -2.960172 6 Li pz 99 2.931074 6 Li px - 75 -2.554111 5 Li py 133 2.561375 7 Li py + 102 -26.573061 6 Li s 14 24.631606 1 Li s + 98 12.391403 6 Li s 10 -11.521960 1 Li s + 150 6.365008 8 H s 43 -6.007471 3 H s + 103 3.712962 6 Li px 105 3.662905 6 Li pz + 15 3.513074 1 Li px 17 3.494122 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.725247D-02 - MO Center= -8.3D-03, -3.6D-01, -1.7D-02, r^2= 3.4D+01 + Vector 53 Occ=0.000000D+00 E= 6.786998D-02 + MO Center= -1.2D-02, -5.5D-01, -2.4D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.351330 1 Li s 73 -29.637229 5 Li s - 131 -29.647745 7 Li s 102 29.310924 6 Li s - 69 21.148286 5 Li s 127 21.173299 7 Li s - 10 -18.034144 1 Li s 98 -17.653486 6 Li s - 43 -8.649481 3 H s 150 -7.644242 8 H s + 14 29.069082 1 Li s 73 -27.475392 5 Li s + 131 -27.490879 7 Li s 102 26.291416 6 Li s + 69 19.355315 5 Li s 127 19.378177 7 Li s + 10 -17.000144 1 Li s 98 -16.294613 6 Li s + 43 -7.686309 3 H s 150 -6.991280 8 H s - Vector 54 Occ=0.000000D+00 E= 7.242541D-02 - MO Center= -3.8D-02, -1.8D-01, -3.0D-02, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 7.224137D-02 + MO Center= -1.9D-02, -7.8D-01, -8.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -38.971912 6 Li s 14 38.708539 1 Li s - 98 7.629895 6 Li s 10 -7.414708 1 Li s - 15 5.793864 1 Li px 103 5.774566 6 Li px - 17 5.685388 1 Li pz 105 5.710947 6 Li pz - 43 5.062918 3 H s 150 -5.068852 8 H s + 33 8.317320 2 H s 53 8.257197 4 H s + 102 -6.468175 6 Li s 10 -4.042224 1 Li s + 14 4.030501 1 Li s 150 -3.675952 8 H s + 98 -2.478029 6 Li s 67 1.831228 5 Li py + 125 1.821649 7 Li py 43 -1.769948 3 H s - Vector 55 Occ=0.000000D+00 E= 7.469612D-02 - MO Center= -1.1D-02, -8.8D-01, -6.9D-03, r^2= 1.7D+01 + Vector 55 Occ=0.000000D+00 E= 7.291079D-02 + MO Center= -1.9D-02, 3.9D-01, -1.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.100521 2 H s 53 9.053055 4 H s - 14 -2.725286 1 Li s 98 -2.687252 6 Li s - 43 -2.415788 3 H s 10 -2.220582 1 Li s - 67 2.074864 5 Li py 125 2.073194 7 Li py - 150 -1.644150 8 H s 69 -1.298025 5 Li s + 102 -37.040649 6 Li s 14 36.728070 1 Li s + 43 8.478270 3 H s 150 -7.340298 8 H s + 98 5.895754 6 Li s 15 5.357167 1 Li px + 103 5.324283 6 Li px 17 5.271294 1 Li pz + 105 5.263982 6 Li pz 10 -4.168456 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.963859D-02 - MO Center= -6.0D-03, -6.4D-01, -1.2D-02, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 7.591009D-02 + MO Center= -3.2D-04, -1.5D-01, -5.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.618653 5 Li s 131 -14.591559 7 Li s - 134 2.690920 7 Li pz 76 2.662989 5 Li pz - 74 -2.645031 5 Li px 132 -2.614526 7 Li px - 127 -2.054901 7 Li s 69 1.958790 5 Li s - 129 1.875980 7 Li py 71 -1.866058 5 Li py + 73 6.627805 5 Li s 131 -6.514922 7 Li s + 127 -3.943483 7 Li s 69 3.792131 5 Li s + 53 -2.812092 4 H s 33 2.701563 2 H s + 71 -2.536371 5 Li py 129 2.546531 7 Li py + 76 1.627538 5 Li pz 134 1.594285 7 Li pz - Vector 57 Occ=0.000000D+00 E= 8.508093D-02 - MO Center= 5.7D-03, 8.0D-01, 9.1D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.295097D-02 + MO Center= -4.5D-04, 2.4D-01, 3.1D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.283870 7 Li s 73 19.146410 5 Li s - 127 7.603402 7 Li s 69 -7.550314 5 Li s - 53 5.765290 4 H s 33 -5.720191 2 H s - 75 -2.794261 5 Li py 133 2.786949 7 Li py - 71 2.743508 5 Li py 129 -2.732738 7 Li py + 131 -21.092036 7 Li s 73 20.960908 5 Li s + 127 5.843006 7 Li s 69 -5.776297 5 Li s + 53 5.279809 4 H s 33 -5.233718 2 H s + 134 3.197280 7 Li pz 74 -3.128400 5 Li px + 76 3.067036 5 Li pz 132 -3.047300 7 Li px - Vector 58 Occ=0.000000D+00 E= 1.047141D-01 - MO Center= 7.2D-03, -3.6D-01, 6.9D-03, r^2= 2.0D+01 + Vector 58 Occ=0.000000D+00 E= 1.021409D-01 + MO Center= 1.2D-03, -4.6D-01, 5.4D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.047699 5 Li s 127 11.092908 7 Li s - 102 -10.192509 6 Li s 14 -9.999760 1 Li s - 73 9.698855 5 Li s 131 9.720044 7 Li s - 33 -6.827906 2 H s 53 -6.820546 4 H s - 43 -6.026039 3 H s 150 -5.842278 8 H s + 102 10.610534 6 Li s 69 -10.543169 5 Li s + 127 -10.577633 7 Li s 14 9.975448 1 Li s + 73 -9.880473 5 Li s 131 -9.893975 7 Li s + 33 6.944867 2 H s 53 6.938813 4 H s + 43 5.463399 3 H s 150 5.341709 8 H s - Vector 59 Occ=0.000000D+00 E= 1.161231D-01 - MO Center= -7.7D-03, -2.6D-01, -7.9D-03, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.132078D-01 + MO Center= -5.7D-03, -3.7D-01, -6.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -57.460456 6 Li s 14 57.097103 1 Li s - 10 13.779544 1 Li s 98 -13.767902 6 Li s - 15 6.222378 1 Li px 17 6.149008 1 Li pz - 103 6.107871 6 Li px 105 5.992036 6 Li pz - 104 -4.742290 6 Li py 6 -4.642355 1 Li s + 14 51.075813 1 Li s 102 -51.230114 6 Li s + 10 13.103752 1 Li s 98 -13.092540 6 Li s + 15 5.625763 1 Li px 17 5.565487 1 Li pz + 103 5.494423 6 Li px 105 5.394046 6 Li pz + 104 -4.476337 6 Li py 11 4.316076 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.352401D-01 - MO Center= -1.3D-03, 3.5D-01, 4.6D-03, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.284927D-01 + MO Center= 1.9D-03, 3.4D-01, 7.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.332428 6 Li s 131 -5.299764 7 Li s - 73 -5.224543 5 Li s 14 5.124252 1 Li s - 123 4.319239 7 Li s 65 4.294005 5 Li s - 126 -3.346663 7 Li pz 66 -3.272540 5 Li px - 68 3.278435 5 Li pz 124 3.248052 7 Li px + 102 4.968300 6 Li s 131 -4.799424 7 Li s + 73 -4.742883 5 Li s 14 4.597397 1 Li s + 123 3.562383 7 Li s 65 3.542161 5 Li s + 126 -2.944864 7 Li pz 66 -2.879819 5 Li px + 68 2.889079 5 Li pz 124 2.861633 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.705305D-01 - MO Center= -6.1D-03, -7.1D-01, -8.8D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.691323D-01 + MO Center= -8.0D-03, -7.1D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.670937 6 Li s 69 9.538610 5 Li s - 127 9.571052 7 Li s 73 8.802126 5 Li s - 131 8.828320 7 Li s 14 -8.670745 1 Li s - 98 -7.265665 6 Li s 10 -6.938819 1 Li s - 100 -3.392251 6 Li py 43 -3.360925 3 H s + 102 8.404497 6 Li s 69 -8.112185 5 Li s + 127 -8.135412 7 Li s 14 7.768605 1 Li s + 73 -7.750281 5 Li s 131 -7.782131 7 Li s + 98 6.376135 6 Li s 10 6.161150 1 Li s + 100 3.124915 6 Li py 12 2.992741 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.781285D-01 - MO Center= 1.1D-02, 5.7D-01, 8.5D-03, r^2= 9.9D+00 + Vector 62 Occ=0.000000D+00 E= 1.740908D-01 + MO Center= 1.1D-02, 5.7D-01, 9.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.808476 5 Li dxy 145 -0.798010 7 Li dyz - 142 -0.770219 7 Li dxy 87 0.753804 5 Li dyz - 88 0.524006 5 Li dzz 141 -0.519746 7 Li dxx - 83 -0.487621 5 Li dxx 146 0.483671 7 Li dzz - 9 0.267394 1 Li pz 97 -0.267488 6 Li pz + 84 0.795362 5 Li dxy 145 -0.783602 7 Li dyz + 142 -0.758207 7 Li dxy 87 0.740279 5 Li dyz + 88 0.499642 5 Li dzz 141 -0.496044 7 Li dxx + 83 -0.464277 5 Li dxx 146 0.460244 7 Li dzz + 9 0.244853 1 Li pz 97 -0.244214 6 Li pz - Vector 63 Occ=0.000000D+00 E= 2.001972D-01 - MO Center= -1.2D-02, -3.2D-01, -1.1D-02, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 1.964918D-01 + MO Center= -7.5D-03, -2.8D-01, -9.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.986881 6 Li pz 7 0.942781 1 Li px - 14 -0.934422 1 Li s 102 0.921951 6 Li s - 95 -0.675120 6 Li px 9 -0.662748 1 Li pz - 28 0.588180 1 Li dyz 25 -0.582056 1 Li dxy - 116 -0.560915 6 Li dyz 113 0.540146 6 Li dxy + 97 0.781163 6 Li pz 7 0.759272 1 Li px + 95 -0.720940 6 Li px 9 -0.713027 1 Li pz + 28 0.577242 1 Li dyz 25 -0.564525 1 Li dxy + 116 -0.540622 6 Li dyz 113 0.532956 6 Li dxy + 146 0.498842 7 Li dzz 83 -0.495312 5 Li dxx - Vector 64 Occ=0.000000D+00 E= 2.004767D-01 - MO Center= -3.0D-02, -6.3D-01, -3.5D-02, r^2= 9.8D+00 + Vector 64 Occ=0.000000D+00 E= 1.986685D-01 + MO Center= -1.9D-02, -5.8D-01, -3.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.746043 1 Li s 102 -9.776153 6 Li s - 42 2.723360 3 H s 149 -2.709096 8 H s - 98 2.620733 6 Li s 43 2.367747 3 H s - 150 -2.315904 8 H s 10 -2.209548 1 Li s - 94 1.921329 6 Li s 6 -1.846826 1 Li s + 102 -7.866237 6 Li s 14 7.825605 1 Li s + 42 2.689787 3 H s 149 -2.659576 8 H s + 98 2.479799 6 Li s 10 -2.177481 1 Li s + 43 2.164251 3 H s 150 -2.150791 8 H s + 94 1.453530 6 Li s 97 -1.456846 6 Li pz - Vector 65 Occ=0.000000D+00 E= 2.026349D-01 - MO Center= 9.7D-03, 3.8D-01, 8.7D-03, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.990885D-01 + MO Center= -1.8D-03, 3.0D-01, 7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.618390 5 Li s 131 -4.622704 7 Li s - 33 -3.502223 2 H s 53 3.504092 4 H s - 32 -1.492777 2 H s 52 1.473408 4 H s - 65 -1.145953 5 Li s 123 1.138854 7 Li s - 125 -1.095763 7 Li py 67 1.089074 5 Li py + 73 3.358908 5 Li s 131 -3.356070 7 Li s + 33 -3.000746 2 H s 53 2.958484 4 H s + 14 2.361221 1 Li s 102 -2.365245 6 Li s + 32 -1.113063 2 H s 52 1.021552 4 H s + 95 -0.948355 6 Li px 7 -0.927811 1 Li px - Vector 66 Occ=0.000000D+00 E= 2.327340D-01 - MO Center= 5.9D-02, 7.2D-02, 3.7D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.288245D-01 + MO Center= -4.2D-03, -3.6D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.109477 5 Li s 102 -5.808235 6 Li s - 14 -5.255665 1 Li s 131 5.220712 7 Li s - 52 4.628555 4 H s 32 4.377173 2 H s - 65 -3.857240 5 Li s 67 3.691651 5 Li py - 123 -3.656210 7 Li s 125 3.485830 7 Li py + 73 6.314864 5 Li s 131 -6.298338 7 Li s + 33 -4.408960 2 H s 53 4.428621 4 H s + 52 1.927152 4 H s 32 -1.866070 2 H s + 127 1.828033 7 Li s 69 -1.793906 5 Li s + 65 -1.529572 5 Li s 123 1.511417 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.331208D-01 - MO Center= -3.4D-02, -3.3D-01, 1.9D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.329014D-01 + MO Center= 2.6D-02, -2.1D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.318367 7 Li s 73 7.637705 5 Li s - 33 -4.663805 2 H s 53 4.441086 4 H s - 32 -2.534626 2 H s 123 2.084787 7 Li s - 52 2.004078 4 H s 125 -1.934016 7 Li py - 65 -1.637754 5 Li s 67 1.510996 5 Li py + 32 -5.478811 2 H s 52 -5.441339 4 H s + 98 5.300659 6 Li s 10 5.244693 1 Li s + 69 -3.562328 5 Li s 127 -3.514737 7 Li s + 125 -2.898478 7 Li py 67 -2.871560 5 Li py + 33 -2.430152 2 H s 53 -2.394006 4 H s - Vector 68 Occ=0.000000D+00 E= 2.403989D-01 - MO Center= -2.2D-02, -2.8D-01, -1.4D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.408939D-01 + MO Center= -1.9D-02, 1.1D-02, -8.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.855407 1 Li s 131 -11.259976 7 Li s - 73 -11.108476 5 Li s 102 10.362774 6 Li s - 69 9.241528 5 Li s 127 9.250176 7 Li s - 98 -7.717909 6 Li s 10 -7.639127 1 Li s - 43 -5.241345 3 H s 123 4.913113 7 Li s + 14 11.184321 1 Li s 131 -10.953186 7 Li s + 73 -10.811681 5 Li s 102 10.348696 6 Li s + 69 7.119256 5 Li s 127 7.137834 7 Li s + 10 -5.181928 1 Li s 98 -5.187709 6 Li s + 123 5.188913 7 Li s 65 5.146760 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.533775D-01 - MO Center= -4.0D-03, -9.7D-01, -8.7D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.528429D-01 + MO Center= -6.2D-03, -8.8D-01, -1.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -39.101359 6 Li s 14 38.790818 1 Li s - 94 9.806470 6 Li s 6 -9.680775 1 Li s - 7 -6.638413 1 Li px 95 -6.652872 6 Li px - 9 -6.547126 1 Li pz 97 -6.526707 6 Li pz - 15 4.108981 1 Li px 17 4.056895 1 Li pz + 102 -35.098155 6 Li s 14 34.875966 1 Li s + 94 8.706961 6 Li s 6 -8.636489 1 Li s + 7 -6.308462 1 Li px 95 -6.296956 6 Li px + 9 -6.220409 1 Li pz 97 -6.175703 6 Li pz + 15 3.752510 1 Li px 17 3.707897 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.628455D-01 - MO Center= 1.5D-02, 7.8D-01, 1.1D-02, r^2= 1.4D+01 + Vector 70 Occ=0.000000D+00 E= 2.587949D-01 + MO Center= -6.6D-03, -3.2D-02, -2.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.022396 5 Li s 131 -11.047951 7 Li s - 69 5.159153 5 Li s 127 -5.014372 7 Li s - 72 2.062428 5 Li pz 130 2.024888 7 Li pz - 70 -2.011858 5 Li px 128 -2.009166 7 Li px - 33 -1.927860 2 H s 53 1.847741 4 H s + 69 8.936696 5 Li s 127 8.868318 7 Li s + 10 -4.110799 1 Li s 98 -3.953795 6 Li s + 43 -3.692808 3 H s 150 -3.468063 8 H s + 33 -2.867446 2 H s 53 -2.834848 4 H s + 65 2.239668 5 Li s 123 2.247439 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.639541D-01 - MO Center= -5.9D-03, -5.0D-02, -4.8D-03, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.602104D-01 + MO Center= 1.6D-02, 8.3D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.554627 7 Li s 69 9.444442 5 Li s - 10 -4.398410 1 Li s 98 -4.185308 6 Li s - 43 -3.685613 3 H s 150 -3.438055 8 H s - 53 -3.275034 4 H s 33 -3.238376 2 H s - 65 2.676721 5 Li s 123 2.671455 7 Li s + 131 -7.949375 7 Li s 73 7.897264 5 Li s + 127 -5.012270 7 Li s 69 4.836977 5 Li s + 53 2.305638 4 H s 33 -2.282717 2 H s + 130 1.972472 7 Li pz 72 1.941944 5 Li pz + 128 -1.940425 7 Li px 70 -1.903184 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.714309D-01 - MO Center= 9.1D-04, -5.1D-01, -2.8D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.694206D-01 + MO Center= -4.8D-03, -5.2D-01, -8.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.127401 1 Li dxx 29 -1.123959 1 Li dzz - 112 1.119085 6 Li dxx 117 -1.118625 6 Li dzz - 9 -0.564532 1 Li pz 7 0.548870 1 Li px - 130 0.547047 7 Li pz 70 -0.540998 5 Li px - 97 0.487739 6 Li pz 95 -0.484585 6 Li px + 112 1.086503 6 Li dxx 117 -1.086211 6 Li dzz + 24 1.080297 1 Li dxx 29 -1.075620 1 Li dzz + 130 0.519335 7 Li pz 70 -0.512512 5 Li px + 9 -0.468656 1 Li pz 7 0.454636 1 Li px + 97 0.451789 6 Li pz 95 -0.441263 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.931413D-01 - MO Center= -5.0D-02, 1.8D-01, -3.9D-02, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.881931D-01 + MO Center= -2.9D-02, 2.1D-01, -2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.038274 1 Li s 131 -6.074228 7 Li s - 73 -5.942337 5 Li s 123 4.041331 7 Li s - 65 3.992204 5 Li s 102 3.692613 6 Li s - 8 -3.472736 1 Li py 96 -3.344128 6 Li py - 126 -3.110503 7 Li pz 66 -3.020545 5 Li px + 14 7.732544 1 Li s 131 -6.329312 7 Li s + 73 -6.251921 5 Li s 102 4.486883 6 Li s + 123 4.250915 7 Li s 65 4.216921 5 Li s + 8 -3.603690 1 Li py 96 -3.553692 6 Li py + 126 -3.492090 7 Li pz 66 -3.407156 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.972903D-01 - MO Center= 4.9D-02, 8.0D-02, 4.9D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.932315D-01 + MO Center= 2.8D-02, 4.6D-02, 2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.660745 6 Li s 14 18.077464 1 Li s - 94 4.838582 6 Li s 98 4.747633 6 Li s - 10 -4.346731 1 Li s 6 -4.178461 1 Li s - 43 -3.689739 3 H s 95 -3.509112 6 Li px - 97 -3.476105 6 Li pz 150 3.430969 8 H s + 102 -21.687950 6 Li s 14 20.534683 1 Li s + 94 4.879139 6 Li s 6 -4.465787 1 Li s + 98 4.162476 6 Li s 10 -3.878877 1 Li s + 95 -3.820634 6 Li px 97 -3.754173 6 Li pz + 7 -3.611802 1 Li px 9 -3.564330 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.985936D-01 - MO Center= 9.3D-03, 1.3D-01, -1.4D-03, r^2= 1.6D+01 + Vector 75 Occ=0.000000D+00 E= 3.077465D-01 + MO Center= -1.7D-02, -2.8D-02, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.261858 5 Li s 131 -15.287465 7 Li s - 67 3.999018 5 Li py 125 -3.975309 7 Li py - 65 -3.732728 5 Li s 123 3.688151 7 Li s - 97 -3.475211 6 Li pz 66 3.418979 5 Li px - 95 3.435611 6 Li px 126 -3.431745 7 Li pz + 98 -9.077673 6 Li s 10 8.915127 1 Li s + 14 -6.462638 1 Li s 102 6.449815 6 Li s + 149 4.225152 8 H s 42 -3.853099 3 H s + 11 1.821028 1 Li px 13 1.793469 1 Li pz + 99 1.785117 6 Li px 101 1.747809 6 Li pz - Vector 76 Occ=0.000000D+00 E= 3.118857D-01 - MO Center= -1.8D-02, -4.8D-02, -1.6D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.104311D-01 + MO Center= 7.9D-03, -1.2D-02, -4.2D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.218251 6 Li s 10 9.993148 1 Li s - 102 6.277864 6 Li s 14 -6.118838 1 Li s - 149 4.020412 8 H s 42 -3.537504 3 H s - 11 2.019288 1 Li px 13 1.993106 1 Li pz - 99 1.982317 6 Li px 101 1.944732 6 Li pz + 73 14.035621 5 Li s 131 -14.093217 7 Li s + 97 -3.357817 6 Li pz 9 -3.306668 1 Li pz + 95 3.297752 6 Li px 7 3.243086 1 Li px + 67 3.256191 5 Li py 125 -3.250391 7 Li py + 66 3.009225 5 Li px 126 -3.020115 7 Li pz - Vector 77 Occ=0.000000D+00 E= 3.260105D-01 - MO Center= 3.6D-02, 8.8D-01, 3.6D-02, r^2= 1.0D+01 + Vector 77 Occ=0.000000D+00 E= 3.196863D-01 + MO Center= 3.7D-02, 8.2D-01, 3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.415354 7 Li s 69 7.351652 5 Li s - 43 -6.402108 3 H s 150 -6.232082 8 H s - 10 -4.454785 1 Li s 14 4.112511 1 Li s - 131 -3.862521 7 Li s 73 -3.828903 5 Li s - 102 3.665683 6 Li s 98 -3.123869 6 Li s + 127 -6.477887 7 Li s 69 -6.413399 5 Li s + 43 6.090294 3 H s 150 5.943179 8 H s + 10 3.685180 1 Li s 52 -2.639696 4 H s + 14 -2.620473 1 Li s 32 -2.617793 2 H s + 98 2.532371 6 Li s 131 2.390309 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.464029D-01 - MO Center= -4.5D-02, 8.4D-01, -4.2D-02, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.460371D-01 + MO Center= -8.0D-03, 8.1D-01, -2.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.025516 2 H s 52 -6.018286 4 H s - 67 -3.517420 5 Li py 125 3.517214 7 Li py - 73 -3.041468 5 Li s 131 3.015671 7 Li s - 65 2.792364 5 Li s 123 -2.800673 7 Li s - 145 -1.290543 7 Li dyz 84 1.247913 5 Li dxy + 73 -5.911706 5 Li s 131 5.932521 7 Li s + 32 5.389327 2 H s 52 -5.385531 4 H s + 67 -3.492332 5 Li py 125 3.500046 7 Li py + 65 3.389272 5 Li s 123 -3.391700 7 Li s + 69 2.393184 5 Li s 127 -2.359570 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.502705D-01 - MO Center= -4.8D-03, -2.6D-01, 6.6D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.566087D-01 + MO Center= 2.0D-02, 5.9D-01, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.663022 6 Li pz 7 2.577915 1 Li px - 95 -2.546187 6 Li px 9 -2.526638 1 Li pz - 124 -1.945900 7 Li px 126 -1.898671 7 Li pz - 68 1.778096 5 Li pz 101 -1.707259 6 Li pz - 11 -1.693419 1 Li px 66 1.687334 5 Li px + 102 9.276910 6 Li s 73 -8.211319 5 Li s + 131 -8.123993 7 Li s 14 7.677855 1 Li s + 42 4.261363 3 H s 149 4.182781 8 H s + 67 -3.148579 5 Li py 125 -3.150233 7 Li py + 43 2.809306 3 H s 127 -2.785867 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.532895D-01 - MO Center= 6.0D-02, -2.5D-01, -1.7D-02, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.570290D-01 + MO Center= -3.5D-02, -3.1D-01, 1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.820804 6 Li s 14 -13.195630 1 Li s - 96 -4.056427 6 Li py 8 3.876575 1 Li py - 103 -2.467882 6 Li px 66 2.384529 5 Li px - 43 2.337984 3 H s 100 2.341617 6 Li py - 105 -2.326346 6 Li pz 12 -2.281314 1 Li py + 97 -1.930099 6 Li pz 9 1.880091 1 Li pz + 95 1.660403 6 Li px 7 -1.644038 1 Li px + 124 1.646518 7 Li px 13 -1.499979 1 Li pz + 66 -1.449997 5 Li px 101 1.451663 6 Li pz + 11 1.431944 1 Li px 73 1.380164 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.560826D-01 - MO Center= -3.0D-02, 3.9D-01, -6.5D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.611708D-01 + MO Center= -1.4D-03, -2.7D-02, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.894570 1 Li s 73 -8.340177 5 Li s - 131 -8.209376 7 Li s 102 7.397426 6 Li s - 42 5.011708 3 H s 149 4.855591 8 H s - 127 -4.389165 7 Li s 69 -4.305873 5 Li s - 43 3.760232 3 H s 125 -3.675659 7 Li py + 14 16.096631 1 Li s 102 -15.214732 6 Li s + 8 -2.771236 1 Li py 96 2.633146 6 Li py + 15 2.511528 1 Li px 103 2.470300 6 Li px + 17 2.433694 1 Li pz 105 2.322996 6 Li pz + 12 2.121862 1 Li py 100 -2.049597 6 Li py - Vector 82 Occ=0.000000D+00 E= 3.674728D-01 - MO Center= 1.2D-02, -4.1D-01, -1.2D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.623242D-01 + MO Center= 2.7D-02, -1.8D-01, 6.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.175777 7 Li s 73 8.115955 5 Li s - 69 -4.723803 5 Li s 127 4.665974 7 Li s - 65 -3.093971 5 Li s 123 3.077173 7 Li s - 126 -1.813118 7 Li pz 66 1.798471 5 Li px - 68 -1.741036 5 Li pz 124 1.681373 7 Li px + 131 -7.621218 7 Li s 73 7.549116 5 Li s + 69 -4.085499 5 Li s 127 4.035172 7 Li s + 65 -2.427384 5 Li s 123 2.417511 7 Li s + 126 -1.843067 7 Li pz 68 -1.744256 5 Li pz + 66 1.696123 5 Li px 124 1.545478 7 Li px - Vector 83 Occ=0.000000D+00 E= 3.868100D-01 - MO Center= -1.1D-03, -2.1D-01, -4.8D-03, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.792287D-01 + MO Center= 6.8D-03, -1.7D-01, 7.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.067962 1 Li s 102 7.825374 6 Li s - 73 -7.599398 5 Li s 131 -7.557804 7 Li s - 98 -4.745302 6 Li s 10 -3.794329 1 Li s - 94 -2.951509 6 Li s 6 -2.799186 1 Li s - 69 2.445953 5 Li s 127 2.444086 7 Li s + 14 8.678459 1 Li s 102 8.191849 6 Li s + 73 -8.040828 5 Li s 131 -8.013817 7 Li s + 98 -3.826867 6 Li s 94 -2.586997 6 Li s + 10 -2.488321 1 Li s 6 -2.420611 1 Li s + 32 -2.000600 2 H s 52 -1.900394 4 H s - Vector 84 Occ=0.000000D+00 E= 3.953106D-01 - MO Center= -1.7D-02, -7.3D-01, -2.7D-03, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 3.897050D-01 + MO Center= 3.2D-03, -3.3D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.868994 2 H s 53 4.823372 4 H s - 14 4.519540 1 Li s 32 -2.856488 2 H s - 73 -2.798717 5 Li s 131 -2.732681 7 Li s - 52 -2.642372 4 H s 42 2.107015 3 H s - 98 -1.944635 6 Li s 127 -1.895967 7 Li s + 10 9.758890 1 Li s 98 -9.428607 6 Li s + 102 -7.387369 6 Li s 14 6.551959 1 Li s + 8 3.211007 1 Li py 96 -2.952051 6 Li py + 99 2.626939 6 Li px 101 2.562595 6 Li pz + 42 2.545470 3 H s 11 2.517674 1 Li px - Vector 85 Occ=0.000000D+00 E= 3.981171D-01 - MO Center= -1.0D-02, -2.7D-01, -1.7D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.939636D-01 + MO Center= -4.6D-02, -7.2D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.748842 6 Li s 14 12.816182 1 Li s - 10 9.824232 1 Li s 98 -9.544036 6 Li s - 11 2.405975 1 Li px 13 2.373414 1 Li pz - 8 2.345384 1 Li py 99 2.224859 6 Li px - 101 2.179237 6 Li pz 150 -2.106914 8 H s + 33 4.373378 2 H s 53 4.293277 4 H s + 32 -2.408747 2 H s 127 -2.298384 7 Li s + 69 -2.253576 5 Li s 52 -2.007075 4 H s + 149 2.014579 8 H s 42 1.685645 3 H s + 94 1.599330 6 Li s 6 1.277256 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.017074D-01 - MO Center= -8.1D-04, 1.1D-01, -2.3D-02, r^2= 9.6D+00 + Vector 86 Occ=0.000000D+00 E= 3.961625D-01 + MO Center= -9.5D-03, 2.3D-01, -9.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.688667 5 Li px 68 1.636068 5 Li pz - 126 -1.632907 7 Li pz 124 -1.623990 7 Li px - 113 -1.265498 6 Li dxy 116 1.257695 6 Li dyz - 142 1.225571 7 Li dxy 28 -1.218256 1 Li dyz - 87 -1.208913 5 Li dyz 25 1.173590 1 Li dxy + 126 -1.752394 7 Li pz 66 1.740967 5 Li px + 68 1.709112 5 Li pz 124 -1.711217 7 Li px + 113 -1.425831 6 Li dxy 116 1.422409 6 Li dyz + 28 -1.350744 1 Li dyz 142 1.309864 7 Li dxy + 25 1.302881 1 Li dxy 97 1.279907 6 Li pz - Vector 87 Occ=0.000000D+00 E= 4.033925D-01 - MO Center= 1.3D-02, -3.7D-01, -8.3D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.974257D-01 + MO Center= 2.0D-02, -4.5D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.784450 4 H s 32 7.691722 2 H s - 131 -5.349986 7 Li s 73 5.212818 5 Li s - 9 -2.518756 1 Li pz 7 2.482506 1 Li px - 97 -2.406968 6 Li pz 95 2.336746 6 Li px - 53 2.198721 4 H s 69 -2.126168 5 Li s + 52 -7.717212 4 H s 32 7.569054 2 H s + 131 -3.434517 7 Li s 73 3.358993 5 Li s + 7 2.582308 1 Li px 9 -2.590349 1 Li pz + 97 -2.472305 6 Li pz 95 2.388037 6 Li px + 53 2.189613 4 H s 33 -1.949034 2 H s - Vector 88 Occ=0.000000D+00 E= 4.095129D-01 - MO Center= 2.1D-02, 7.0D-01, 5.3D-02, r^2= 9.1D+00 + Vector 88 Occ=0.000000D+00 E= 4.107082D-01 + MO Center= 7.3D-02, -1.7D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -6.999085 8 H s 42 6.791302 3 H s - 10 4.061246 1 Li s 98 -3.326726 6 Li s - 150 3.052719 8 H s 14 -2.740958 1 Li s - 43 -2.607018 3 H s 66 1.941297 5 Li px - 126 1.946618 7 Li pz 124 1.896313 7 Li px + 149 -5.331243 8 H s 42 5.069681 3 H s + 14 -3.292942 1 Li s 98 2.685605 6 Li s + 150 2.467323 8 H s 102 2.370036 6 Li s + 66 1.514117 5 Li px 126 1.520604 7 Li pz + 43 -1.384696 3 H s 124 1.339033 7 Li px - Vector 89 Occ=0.000000D+00 E= 4.256241D-01 - MO Center= -5.2D-03, -9.0D-02, -1.4D-02, r^2= 8.9D+00 + Vector 89 Occ=0.000000D+00 E= 4.149000D-01 + MO Center= -7.8D-02, 1.5D-01, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.667478 2 H s 52 -3.678054 4 H s - 33 3.267896 2 H s 53 -3.237510 4 H s - 131 2.734324 7 Li s 73 -2.705926 5 Li s - 67 -2.475722 5 Li py 125 2.441773 7 Li py - 86 1.967098 5 Li dyy 144 -1.941325 7 Li dyy + 69 11.000839 5 Li s 127 11.052748 7 Li s + 10 -7.138062 1 Li s 98 -6.520312 6 Li s + 43 -5.936229 3 H s 150 -5.332490 8 H s + 131 -3.345196 7 Li s 73 -3.271793 5 Li s + 14 3.169150 1 Li s 102 3.149574 6 Li s - Vector 90 Occ=0.000000D+00 E= 4.279152D-01 - MO Center= -2.8D-02, 4.0D-01, -1.0D-02, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 4.166511D-01 + MO Center= -1.4D-02, -2.1D-01, -5.3D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.699709 7 Li s 69 10.637619 5 Li s - 10 -6.567518 1 Li s 98 -6.492126 6 Li s - 43 -5.409303 3 H s 150 -5.066578 8 H s - 14 2.827719 1 Li s 73 -2.772525 5 Li s - 131 -2.769150 7 Li s 102 2.394923 6 Li s + 32 3.357694 2 H s 52 -3.371701 4 H s + 33 3.228285 2 H s 53 -3.226070 4 H s + 67 -2.304887 5 Li py 125 2.304547 7 Li py + 144 -1.997269 7 Li dyy 86 1.985733 5 Li dyy + 73 -1.950669 5 Li s 131 1.894399 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.405956D-01 - MO Center= -6.4D-03, 1.6D-01, -1.2D-02, r^2= 9.4D+00 + Vector 91 Occ=0.000000D+00 E= 4.427179D-01 + MO Center= -2.4D-02, -2.2D-01, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.797168 1 Li s 43 4.764613 3 H s - 102 -4.417404 6 Li s 150 -4.249210 8 H s - 98 3.530417 6 Li s 10 -3.100175 1 Li s - 149 2.488750 8 H s 42 -2.331856 3 H s - 27 1.516826 1 Li dyy 8 1.373306 1 Li py + 14 3.898548 1 Li s 73 -3.721568 5 Li s + 131 -3.717747 7 Li s 102 3.610005 6 Li s + 149 2.783866 8 H s 42 2.736790 3 H s + 33 2.634176 2 H s 53 2.619903 4 H s + 10 -2.243613 1 Li s 126 2.156821 7 Li pz - Vector 92 Occ=0.000000D+00 E= 4.439589D-01 - MO Center= 3.0D-03, -4.0D-01, 3.7D-03, r^2= 9.5D+00 + Vector 92 Occ=0.000000D+00 E= 4.441258D-01 + MO Center= -1.4D-02, -6.1D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.300587 6 Li s 73 -3.885474 5 Li s - 131 -3.864859 7 Li s 14 3.617346 1 Li s - 33 3.174470 2 H s 53 3.160384 4 H s - 42 2.625746 3 H s 32 -2.133865 2 H s - 52 -2.113803 4 H s 149 2.064459 8 H s + 9 -3.544163 1 Li pz 97 3.544490 6 Li pz + 7 3.508624 1 Li px 95 -3.451794 6 Li px + 116 2.224032 6 Li dyz 113 -2.196342 6 Li dxy + 25 2.163637 1 Li dxy 28 -2.099774 1 Li dyz + 66 1.814458 5 Li px 124 -1.780906 7 Li px - Vector 93 Occ=0.000000D+00 E= 4.547655D-01 - MO Center= -4.9D-02, -5.0D-01, -3.8D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.498750D-01 + MO Center= 1.0D-02, 3.8D-01, 3.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.807015 1 Li pz 7 3.744179 1 Li px - 97 3.675989 6 Li pz 95 -3.619014 6 Li px - 28 -2.333341 1 Li dyz 116 2.338433 6 Li dyz - 25 2.304361 1 Li dxy 113 -2.299139 6 Li dxy - 29 -1.844008 1 Li dzz 66 1.834863 5 Li px + 43 5.305568 3 H s 150 -5.154550 8 H s + 98 4.127521 6 Li s 42 -3.850173 3 H s + 10 -3.627714 1 Li s 149 3.547691 8 H s + 102 -2.753262 6 Li s 14 2.466635 1 Li s + 96 -2.300983 6 Li py 8 2.161477 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.691130D-01 - MO Center= 3.1D-02, -3.2D-01, 2.5D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.618927D-01 + MO Center= 9.3D-03, -3.3D-01, 6.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.817118 7 Li s 73 4.792356 5 Li s - 69 -3.171647 5 Li s 127 3.155811 7 Li s - 67 -3.065541 5 Li py 125 3.046081 7 Li py - 97 2.387832 6 Li pz 95 -2.347159 6 Li px - 53 2.172764 4 H s 33 -2.160214 2 H s + 131 -5.118281 7 Li s 73 5.088400 5 Li s + 67 -3.069382 5 Li py 125 3.051706 7 Li py + 69 -2.917107 5 Li s 127 2.916056 7 Li s + 53 2.228037 4 H s 33 -2.215275 2 H s + 86 1.982608 5 Li dyy 144 -1.970666 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.820739D-01 - MO Center= -1.1D-02, -6.7D-02, -4.9D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.719702D-01 + MO Center= -8.7D-03, -2.5D-01, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.596861 3 H s 149 5.428190 8 H s - 32 3.962525 2 H s 52 3.946622 4 H s - 33 -3.305488 2 H s 53 -3.291995 4 H s - 68 -2.145834 5 Li pz 125 -2.154894 7 Li py - 67 -2.128281 5 Li py 124 -2.113723 7 Li px + 42 4.817010 3 H s 149 4.660925 8 H s + 32 4.530029 2 H s 52 4.517720 4 H s + 33 -3.615116 2 H s 53 -3.599632 4 H s + 102 -2.384948 6 Li s 14 -2.219194 1 Li s + 73 2.227707 5 Li s 131 2.220591 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.926405D-01 - MO Center= -3.0D-03, -5.7D-01, -6.4D-03, r^2= 8.9D+00 + Vector 96 Occ=0.000000D+00 E= 4.944987D-01 + MO Center= 1.3D-03, -2.0D-01, -2.4D-04, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.278620 6 Li s 14 11.178022 1 Li s - 8 -4.240268 1 Li py 96 4.244807 6 Li py - 98 -4.069076 6 Li s 10 4.017314 1 Li s - 42 -2.537791 3 H s 114 -2.487497 6 Li dxz - 115 2.437143 6 Li dyy 149 2.387032 8 H s + 102 -9.486590 6 Li s 14 9.427841 1 Li s + 42 -3.906327 3 H s 149 3.866386 8 H s + 8 -3.251058 1 Li py 96 3.179386 6 Li py + 6 2.880275 1 Li s 94 -2.856667 6 Li s + 10 2.764205 1 Li s 98 -2.695929 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.388953D-01 - MO Center= 1.8D-02, 1.9D-01, 2.0D-02, r^2= 1.2D+01 + Vector 97 Occ=0.000000D+00 E= 5.281844D-01 + MO Center= 1.4D-02, 2.1D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.496105 6 Li s 73 -6.024468 5 Li s - 131 -6.039180 7 Li s 14 5.487696 1 Li s - 96 -4.570487 6 Li py 8 -4.279345 1 Li py - 126 -4.168777 7 Li pz 67 -4.120898 5 Li py - 66 -4.079888 5 Li px 68 4.084935 5 Li pz + 102 5.434332 6 Li s 73 -5.114054 5 Li s + 131 -5.116827 7 Li s 14 4.729856 1 Li s + 96 -4.185501 6 Li py 67 -4.149714 5 Li py + 125 -4.119262 7 Li py 8 -3.926633 1 Li py + 126 -3.638519 7 Li pz 66 -3.560540 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.787814D-01 + MO Center= -3.1D-02, -9.1D-01, -3.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.383727 1 Li s 102 -25.047289 6 Li s + 6 -7.538726 1 Li s 94 7.443756 6 Li s + 7 -7.362216 1 Li px 9 -7.259283 1 Li pz + 95 -7.153638 6 Li px 97 -7.023097 6 Li pz + 26 -4.071442 1 Li dxz 114 3.938580 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.180089D-01 + MO Center= 5.9D-03, 4.7D-01, 1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.640457 7 Li s 73 12.509955 5 Li s + 126 -4.327237 7 Li pz 66 4.205138 5 Li px + 68 -4.118798 5 Li pz 67 4.079865 5 Li py + 124 4.099668 7 Li px 125 -4.065614 7 Li py + 143 -2.900753 7 Li dxz 85 2.867928 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.370689D-01 + MO Center= 1.2D-02, 3.1D-01, 1.1D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.129769 6 Li s 73 -6.833340 5 Li s + 14 6.738861 1 Li s 131 -6.737728 7 Li s + 65 4.843790 5 Li s 123 4.862659 7 Li s + 42 -3.680821 3 H s 149 -3.552958 8 H s + 68 3.211645 5 Li pz 126 -3.213578 7 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.104055D-01 + MO Center= 3.3D-02, 8.8D-01, 3.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.320675 2 H s 52 -3.328289 4 H s + 67 -2.197336 5 Li py 125 2.191658 7 Li py + 73 -1.795407 5 Li s 131 1.793951 7 Li s + 86 1.642944 5 Li dyy 144 -1.633933 7 Li dyy + 145 -1.337893 7 Li dyz 84 1.304166 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.382012D-01 + MO Center= -3.4D-03, 6.4D-01, 8.2D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.782764 6 Li pz 95 -0.774269 6 Li px + 9 -0.751497 1 Li pz 7 0.737637 1 Li px + 49 -0.662317 3 H pz 47 0.646391 3 H px + 156 0.627045 8 H pz 154 -0.610210 8 H px + 124 -0.555973 7 Li px 29 -0.538851 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 8.441205D-01 + MO Center= 6.6D-03, 2.0D-01, 6.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.895347 5 Li s 127 3.905139 7 Li s + 94 -2.956975 6 Li s 6 -2.931350 1 Li s + 102 -2.347124 6 Li s 10 -2.226876 1 Li s + 98 -2.112235 6 Li s 42 -1.878310 3 H s + 126 -1.836536 7 Li pz 149 -1.835459 8 H s + + Vector 104 Occ=0.000000D+00 E= 8.470573D-01 + MO Center= -1.1D-03, -5.6D-01, -7.1D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.635525 6 Li s 14 4.607452 1 Li s + 98 2.739436 6 Li s 10 -2.519005 1 Li s + 96 1.480966 6 Li py 43 1.454191 3 H s + 8 -1.370251 1 Li py 115 1.375538 6 Li dyy + 150 -1.307671 8 H s 27 -1.300866 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.546350D-01 + MO Center= 5.4D-05, -6.7D-01, -2.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.320840 2 H s 52 -3.328482 4 H s + 127 -0.963078 7 Li s 69 0.941224 5 Li s + 97 -0.885476 6 Li pz 95 0.868363 6 Li px + 9 -0.829870 1 Li pz 112 -0.823561 6 Li dxx + 7 0.815896 1 Li px 117 0.819016 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.911883D-01 + MO Center= -1.2D-02, -2.8D-01, -1.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.024776 1 Li pz 7 1.012712 1 Li px + 97 0.983448 6 Li pz 24 0.961418 1 Li dxx + 29 -0.965601 1 Li dzz 95 -0.961505 6 Li px + 117 -0.934551 6 Li dzz 112 0.926583 6 Li dxx + 57 0.526886 4 H px 39 -0.521801 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.176851D-01 + MO Center= 1.3D-02, 7.5D-01, 2.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.921685 6 Li s 73 -3.603389 5 Li s + 131 -3.602265 7 Li s 14 3.450050 1 Li s + 149 2.589235 8 H s 42 2.430342 3 H s + 6 2.198745 1 Li s 43 -2.126536 3 H s + 150 -2.092352 8 H s 94 2.051335 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.619168D-01 + MO Center= -4.5D-03, -2.0D-01, -7.2D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.437110 2 H s 52 -4.453444 4 H s + 123 -2.082699 7 Li s 65 2.065694 5 Li s + 53 1.792532 4 H s 33 -1.780967 2 H s + 67 -1.239775 5 Li py 143 1.234322 7 Li dxz + 85 -1.227553 5 Li dxz 125 1.224446 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.672401D-01 + MO Center= 1.9D-02, 8.0D-01, 2.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.488533 1 Li s 102 -15.449115 6 Li s + 42 3.314819 3 H s 149 -3.198014 8 H s + 7 -2.354031 1 Li px 9 -2.305562 1 Li pz + 95 -2.179727 6 Li px 96 2.150453 6 Li py + 97 -2.117333 6 Li pz 8 -2.009248 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.773091D-01 + MO Center= -1.2D-02, -4.9D-01, -1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.570458 6 Li s 69 -2.370971 5 Li s + 127 -2.364602 7 Li s 6 2.201999 1 Li s + 14 2.058528 1 Li s 102 -1.909714 6 Li s + 33 1.554888 2 H s 53 1.545622 4 H s + 27 -1.219479 1 Li dyy 115 -0.911434 6 Li dyy + + Vector 111 Occ=0.000000D+00 E= 1.064754D+00 + MO Center= -4.8D-03, -1.6D-01, -6.2D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.138083 5 Li s 123 4.135435 7 Li s + 32 -2.886891 2 H s 52 -2.887249 4 H s + 42 -1.873836 3 H s 149 -1.876950 8 H s + 127 -1.710374 7 Li s 69 -1.699723 5 Li s + 10 1.524615 1 Li s 98 1.494175 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.079968D+00 + MO Center= -1.5D-02, -6.0D-01, -1.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.137274 2 H s 52 3.124431 4 H s + 69 2.518865 5 Li s 127 2.527426 7 Li s + 10 -1.839261 1 Li s 98 -1.806876 6 Li s + 43 -1.626573 3 H s 149 1.609391 8 H s + 150 -1.574986 8 H s 42 1.564729 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.126651D+00 + MO Center= -2.2D-02, 4.0D-01, 6.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.452379 1 Li s 102 -3.454296 6 Li s + 6 2.735065 1 Li s 41 2.729852 3 H s + 148 -2.723791 8 H s 94 -2.618760 6 Li s + 10 1.676963 1 Li s 98 -1.663821 6 Li s + 47 1.128012 3 H px 154 1.121271 8 H px + + Vector 114 Occ=0.000000D+00 E= 1.130513D+00 + MO Center= 4.2D-02, -3.0D-01, -4.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.729518 6 Li dyz 22 -0.725310 1 Li dyz + 19 0.720816 1 Li dxy 107 -0.710640 6 Li dxy + 81 0.623051 5 Li dyz 78 0.617448 5 Li dxy + 136 -0.586311 7 Li dxy 116 -0.554540 6 Li dyz + 139 -0.553603 7 Li dyz 25 -0.534900 1 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.157471D+00 + MO Center= 4.1D-02, 7.2D-01, 3.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.534482 1 Li s 102 -2.314555 6 Li s + 41 -2.191729 3 H s 148 2.163471 8 H s + 98 -1.931229 6 Li s 10 1.659934 1 Li s + 150 1.505050 8 H s 149 1.407610 8 H s + 43 -1.395915 3 H s 42 -1.228677 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.169603D+00 + MO Center= -1.1D-02, 6.4D-03, -3.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.573124 6 Li s 6 3.552401 1 Li s + 102 -3.455867 6 Li s 73 3.378894 5 Li s + 14 -3.260033 1 Li s 131 3.264255 7 Li s + 10 2.477870 1 Li s 98 2.308382 6 Li s + 65 -1.707807 5 Li s 33 -1.637645 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.174342D+00 + MO Center= -2.5D-02, -2.3D-02, -1.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.214316 7 Li s 65 5.115509 5 Li s + 127 -2.244297 7 Li s 69 2.180238 5 Li s + 131 1.803690 7 Li s 141 1.654355 7 Li dxx + 88 -1.629631 5 Li dzz 146 1.634990 7 Li dzz + 83 -1.618846 5 Li dxx 73 -1.595526 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.212099D+00 + MO Center= 2.1D-04, 4.7D-01, 1.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.226194 7 Li s 73 2.188602 5 Li s + 123 1.866895 7 Li s 65 -1.825786 5 Li s + 126 -1.469438 7 Li pz 66 1.432782 5 Li px + 68 -1.383438 5 Li pz 124 1.363718 7 Li px + 127 1.336487 7 Li s 69 -1.314433 5 Li s + + Vector 119 Occ=0.000000D+00 E= 1.219661D+00 + MO Center= 9.5D-03, -2.0D-01, 7.7D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.251031 6 Li pz 95 -1.204460 6 Li px + 116 1.187174 6 Li dyz 7 1.174057 1 Li px + 9 -1.148878 1 Li pz 113 -1.130967 6 Li dxy + 25 1.098351 1 Li dxy 28 -1.062788 1 Li dyz + 142 0.941209 7 Li dxy 87 -0.929185 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.228023D+00 + MO Center= 3.9D-02, 6.8D-01, 4.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.726749 5 Li s 127 5.742836 7 Li s + 65 4.012864 5 Li s 123 4.024620 7 Li s + 98 -3.519444 6 Li s 43 -3.402939 3 H s + 150 -3.383364 8 H s 10 -3.035060 1 Li s + 102 2.861803 6 Li s 73 -2.829939 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.228629D+00 + MO Center= -3.8D-02, -9.0D-01, -4.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.061064 1 Li s 94 -3.965479 6 Li s + 10 3.735015 1 Li s 98 -3.321837 6 Li s + 14 -2.979069 1 Li s 102 2.682182 6 Li s + 8 1.474237 1 Li py 96 -1.427073 6 Li py + 28 1.316926 1 Li dyz 25 1.309850 1 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.300100D+00 + MO Center= 1.6D-02, -3.0D-01, 2.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.219499 6 Li s 14 2.006048 1 Li s + 6 -1.985677 1 Li s 102 -1.927119 6 Li s + 148 -1.357823 8 H s 41 1.325045 3 H s + 10 -1.058776 1 Li s 98 0.987448 6 Li s + 96 0.965254 6 Li py 8 -0.884100 1 Li py + + Vector 123 Occ=0.000000D+00 E= 1.308356D+00 + MO Center= -4.3D-02, -4.5D-01, -4.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.799062 2 H s 53 2.792759 4 H s + 32 -2.432624 2 H s 52 -2.429913 4 H s + 6 1.928918 1 Li s 94 1.804390 6 Li s + 131 -1.126095 7 Li s 102 1.115446 6 Li s + 73 -1.102446 5 Li s 14 1.066800 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.320032D+00 + MO Center= 3.7D-03, -3.7D-01, -6.4D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.607701 1 Li dxx 23 -0.603137 1 Li dzz + 106 0.600386 6 Li dxx 111 -0.601475 6 Li dzz + 57 0.425457 4 H px 37 -0.420202 2 H px + 156 -0.416888 8 H pz 59 0.410542 4 H pz + 154 0.409869 8 H px 39 -0.407407 2 H pz + + Vector 125 Occ=0.000000D+00 E= 1.335627D+00 + MO Center= -6.4D-03, -6.9D-02, -1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.555344 5 Li s 123 -1.552106 7 Li s + 69 -0.960065 5 Li s 127 0.961471 7 Li s + 33 -0.858050 2 H s 53 0.848486 4 H s + 79 -0.826089 5 Li dxz 137 0.829400 7 Li dxz + 22 -0.650296 1 Li dyz 19 0.638306 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.364876D+00 + MO Center= -1.5D-02, 5.8D-02, -2.0D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.807426 6 Li s 123 -1.852730 7 Li s + 65 -1.836474 5 Li s 6 1.538860 1 Li s + 102 -1.401150 6 Li s 131 1.347811 7 Li s + 73 1.329654 5 Li s 14 -1.312775 1 Li s + 10 -0.795151 1 Li s 32 -0.782102 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.367889D+00 + MO Center= -4.7D-03, -9.1D-01, -1.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.170001 1 Li s 94 -6.779706 6 Li s + 27 -2.198594 1 Li dyy 98 -2.203841 6 Li s + 115 2.201384 6 Li dyy 10 2.044977 1 Li s + 114 -1.720652 6 Li dxz 26 1.683553 1 Li dxz + 7 1.437214 1 Li px 29 -1.419576 1 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.382192D+00 + MO Center= 1.4D-02, 4.9D-01, 2.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.615032 3 H pz 47 0.608314 3 H px + 156 0.608960 8 H pz 154 -0.596458 8 H px + 135 -0.531220 7 Li dxx 82 0.521635 5 Li dzz + 77 -0.498156 5 Li dxx 140 0.494532 7 Li dzz + 78 0.450750 5 Li dxy 139 -0.450988 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.453477D+00 + MO Center= -1.7D-02, -7.2D-01, -2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.900242 7 Li s 73 4.867810 5 Li s + 123 -2.754837 7 Li s 65 2.711659 5 Li s + 33 -1.581437 2 H s 53 1.582436 4 H s + 144 1.548562 7 Li dyy 86 -1.534898 5 Li dyy + 146 1.436546 7 Li dzz 83 -1.403279 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.459044D+00 + MO Center= 9.8D-04, 8.5D-01, 7.0D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 -5.721038 3 H s 14 5.686429 1 Li s + 148 5.694817 8 H s 102 -5.374178 6 Li s + 150 -2.922130 8 H s 43 2.772083 3 H s + 154 -2.695409 8 H px 47 -2.677464 3 H px + 156 -2.651327 8 H pz 49 -2.636702 3 H pz + + Vector 131 Occ=0.000000D+00 E= 1.471062D+00 + MO Center= 1.9D-02, -2.6D-01, 1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.025690 1 Li s 94 3.874508 6 Li s + 65 3.190967 5 Li s 123 3.136420 7 Li s + 102 -2.591298 6 Li s 69 -2.218174 5 Li s + 127 -2.213655 7 Li s 73 2.114395 5 Li s + 131 2.047097 7 Li s 10 1.890483 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.512371D+00 + MO Center= 7.4D-03, 6.8D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.818316 5 Li s 131 -1.807288 7 Li s + 65 0.941074 5 Li s 123 -0.924899 7 Li s + 139 -0.823883 7 Li dyz 78 0.792802 5 Li dxy + 81 -0.770521 5 Li dyz 136 0.772544 7 Li dxy + 86 -0.656677 5 Li dyy 144 0.646511 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.590139D+00 + MO Center= -3.1D-03, 8.7D-02, -2.0D-03, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.408015 5 Li s 123 12.417106 7 Li s + 6 11.913435 1 Li s 94 11.826179 6 Li s + 86 -4.670412 5 Li dyy 144 -4.676277 7 Li dyy + 88 -4.497623 5 Li dzz 83 -4.470917 5 Li dxx + 141 -4.490913 7 Li dxx 146 -4.490682 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.642868D+00 + MO Center= 1.9D-02, 8.0D-01, 9.2D-03, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.367853 5 Li s 123 -16.301394 7 Li s + 86 -6.591002 5 Li dyy 144 6.556928 7 Li dyy + 83 -6.343345 5 Li dxx 88 -6.325467 5 Li dzz + 146 6.335474 7 Li dzz 141 6.285862 7 Li dxx + 73 3.161553 5 Li s 131 -3.168643 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.700465D+00 + MO Center= 3.7D-02, -3.6D-01, 4.6D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.904400 6 Li s 6 12.998872 1 Li s + 123 -8.861388 7 Li s 65 -8.764172 5 Li s + 115 -5.904714 6 Li dyy 112 -5.595508 6 Li dxx + 117 -5.590688 6 Li dzz 27 -5.430191 1 Li dyy + 24 -5.180082 1 Li dxx 29 -5.186624 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.711928D+00 + MO Center= -6.8D-02, -1.1D+00, -7.1D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.491174 1 Li s 102 -16.289531 6 Li s + 6 13.796193 1 Li s 94 -12.938331 6 Li s + 24 -6.734640 1 Li dxx 29 -6.713988 1 Li dzz + 112 6.366128 6 Li dxx 117 6.340176 6 Li dzz + 27 -6.123884 1 Li dyy 115 5.794219 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.261603D+00 + MO Center= 4.0D-02, 1.3D+00, 4.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.779349 8 H s 41 5.745825 3 H s + 149 2.815650 8 H s 42 -2.795606 3 H s + 94 2.785329 6 Li s 6 -2.738468 1 Li s + 154 1.440447 8 H px 47 1.428420 3 H px + 150 -1.412971 8 H s 156 1.415727 8 H pz + + Vector 138 Occ=0.000000D+00 E= 2.397065D+00 + MO Center= 1.3D-02, 5.1D-01, 8.7D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.177819 4 H s 32 2.155639 2 H s + 42 -1.884021 3 H s 149 -1.789215 8 H s + 41 1.337682 3 H s 51 -1.230043 4 H s + 31 -1.215843 2 H s 148 1.221520 8 H s + 40 -0.889484 3 H s 147 -0.866445 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.494622D+00 + MO Center= 4.3D-04, -8.2D-01, -3.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.988672 4 H s 32 2.963984 2 H s + 51 2.138572 4 H s 31 -2.094281 2 H s + 131 -1.964491 7 Li s 73 1.895988 5 Li s + 53 1.290435 4 H s 33 -1.253350 2 H s + 50 -1.180228 4 H s 30 1.156815 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.502325D+00 + MO Center= -2.0D-02, 7.5D-03, 2.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.098347 6 Li s 73 -2.019912 5 Li s + 14 1.988134 1 Li s 131 -1.971967 7 Li s + 31 1.731223 2 H s 51 1.665713 4 H s + 42 -1.562790 3 H s 149 -1.475656 8 H s + 33 1.420294 2 H s 53 1.381611 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.198628D+00 + MO Center= 3.5D-02, 1.4D+00, 4.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.729112 5 Li s 127 1.734099 7 Li s + 14 1.519457 1 Li s 131 -1.413797 7 Li s + 73 -1.402147 5 Li s 43 -1.263229 3 H s + 102 1.244189 6 Li s 150 -1.189180 8 H s + 98 -1.055616 6 Li s 10 -1.047513 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.474643D+00 + MO Center= -1.5D-03, -8.8D-01, -3.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.577421 1 Li s 94 -1.559999 6 Li s + 102 1.479359 6 Li s 14 -1.462476 1 Li s + 98 1.124181 6 Li s 10 -1.101139 1 Li s + 54 -0.663498 4 H px 34 -0.652281 2 H px + 56 -0.652722 4 H pz 36 -0.642479 2 H pz + + Vector 143 Occ=0.000000D+00 E= 3.485539D+00 + MO Center= -3.3D-02, -8.9D-01, -5.1D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.669962 2 H px 36 0.656418 2 H pz + 54 -0.656476 4 H px 9 -0.648904 1 Li pz + 56 -0.648911 4 H pz 97 0.651753 6 Li pz + 95 -0.645606 6 Li px 7 0.635245 1 Li px + 37 -0.596949 2 H px 39 -0.584511 2 H pz + + Vector 144 Occ=0.000000D+00 E= 3.522202D+00 + MO Center= -2.0D-02, -9.1D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.333190 5 Li s 123 -1.336785 7 Li s + 73 -0.925843 5 Li s 131 0.925582 7 Li s + 35 -0.769165 2 H py 55 0.771459 4 H py + 38 0.735382 2 H py 58 -0.737610 4 H py + 67 -0.499601 5 Li py 125 0.498213 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.544737D+00 + MO Center= -1.2D-02, -7.6D-01, -2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.059406 5 Li s 123 1.053064 7 Li s + 14 0.918105 1 Li s 73 -0.872552 5 Li s + 102 0.875556 6 Li s 131 -0.867741 7 Li s + 55 0.858763 4 H py 35 0.854030 2 H py + 58 -0.805989 4 H py 38 -0.801140 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.611261D+00 + MO Center= 1.4D-03, 4.0D-01, 2.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.573528 1 Li s 94 1.546778 6 Li s + 42 1.262033 3 H s 149 1.259297 8 H s + 98 -0.738353 6 Li s 10 -0.728659 1 Li s + 45 0.660698 3 H py 14 0.647178 1 Li s + 43 -0.646986 3 H s 102 0.645416 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.617061D+00 + MO Center= -3.2D-03, -7.5D-01, -2.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.799237 4 H s 32 1.780520 2 H s + 65 1.090887 5 Li s 123 -1.094936 7 Li s + 53 0.578428 4 H s 33 -0.569671 2 H s + 56 0.550405 4 H pz 34 -0.532005 2 H px + 35 -0.524707 2 H py 54 -0.520730 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.687697D+00 + MO Center= 3.8D-02, 1.4D+00, 4.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.903722 5 Li s 123 -1.907385 7 Li s + 73 -0.708417 5 Li s 131 0.707474 7 Li s + 153 -0.661966 8 H pz 46 -0.654891 3 H pz + 151 0.651555 8 H px 44 0.644086 3 H px + 49 0.639995 3 H pz 156 0.640966 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.832823D+00 + MO Center= 2.2D-02, 2.7D-02, 2.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.437596 2 H s 52 2.426838 4 H s + 102 1.787548 6 Li s 69 1.499258 5 Li s + 127 1.502586 7 Li s 149 1.384887 8 H s + 73 -1.307879 5 Li s 131 -1.307450 7 Li s + 42 1.258314 3 H s 14 0.986861 1 Li s + + Vector 150 Occ=0.000000D+00 E= 3.858378D+00 + MO Center= 1.5D-02, 1.4D+00, 2.2D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.173991 1 Li s 102 -4.074824 6 Li s + 94 1.564347 6 Li s 6 -1.450392 1 Li s + 42 1.170351 3 H s 149 -0.995106 8 H s + 45 0.969510 3 H py 48 -0.941982 3 H py + 152 -0.907462 8 H py 155 0.850949 8 H py + + Vector 151 Occ=0.000000D+00 E= 3.862461D+00 + MO Center= 3.2D-02, 1.5D+00, 3.9D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.691890 3 H pz 46 -0.683103 3 H pz + 44 0.674470 3 H px 47 -0.676757 3 H px + 153 0.675440 8 H pz 156 -0.676169 8 H pz + 154 0.671754 8 H px 151 -0.664378 8 H px + 68 -0.159127 5 Li pz 124 0.157030 7 Li px + + Vector 152 Occ=0.000000D+00 E= 4.290655D+00 + MO Center= 7.3D-03, 8.8D-02, -9.1D-05, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.655842 5 Li s 123 2.646439 7 Li s + 94 -1.545041 6 Li s 6 -1.516671 1 Li s + 60 -0.900683 5 Li s 118 -0.896428 7 Li s + 61 0.803141 5 Li s 119 0.799803 7 Li s + 89 0.739104 6 Li s 1 0.732863 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.339668D+00 + MO Center= 1.1D-02, 8.8D-01, 2.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.878732 5 Li s 123 -2.886386 7 Li s + 60 -1.159132 5 Li s 118 1.162265 7 Li s + 61 1.029353 5 Li s 119 -1.032638 7 Li s + 80 -0.695167 5 Li dyy 138 0.696510 7 Li dyy + 77 -0.673901 5 Li dxx 82 -0.676390 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.345339D+00 + MO Center= -3.1D-02, -1.1D+00, -3.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.354097 1 Li s 94 -3.317219 6 Li s + 14 -2.150622 1 Li s 102 2.133289 6 Li s + 1 -1.171791 1 Li s 98 1.166522 6 Li s + 10 -1.153462 1 Li s 89 1.157697 6 Li s + 2 1.071810 1 Li s 90 -1.060292 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.401309D+00 + MO Center= 3.0D-04, -3.3D-01, -1.8D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.266712 6 Li s 6 2.253522 1 Li s + 65 2.118254 5 Li s 123 2.126336 7 Li s + 89 -0.898157 6 Li s 1 -0.885135 1 Li s + 90 0.739922 6 Li s 2 0.725659 1 Li s + 60 -0.713180 5 Li s 118 -0.713821 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.697791D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.198317 6 Li s 14 2.161880 1 Li s + 41 -1.957299 3 H s 148 1.957676 8 H s + 42 -1.511287 3 H s 149 1.509965 8 H s + 47 -1.157870 3 H px 154 -1.163599 8 H px + 156 -1.145146 8 H pz 49 -1.138645 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.282959D+00 - MO Center= 1.2D+00, 8.5D-01, -1.2D+00, r^2= 4.5D-01 + Vector 1 Occ=1.000000D+00 E=-2.287948D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.612424 5 Li s 61 0.394572 5 Li s + 60 0.615430 5 Li s 61 0.396870 5 Li s + 118 0.082013 7 Li s 65 0.067830 5 Li s + 86 -0.054364 5 Li dyy 83 -0.053267 5 Li dxx + 119 0.053515 7 Li s 88 -0.053232 5 Li dzz + 66 0.036497 5 Li px 68 -0.036180 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.282763D+00 - MO Center= -1.2D+00, 8.4D-01, 1.2D+00, r^2= 4.5D-01 + Vector 2 Occ=1.000000D+00 E=-2.287779D+00 + MO Center= -1.2D+00, 8.7D-01, 1.3D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.612477 7 Li s 119 0.394416 7 Li s + 118 0.615469 7 Li s 119 0.396705 7 Li s + 60 -0.082317 5 Li s 123 0.071620 7 Li s + 144 -0.055528 7 Li dyy 146 -0.053820 7 Li dzz + 141 -0.053161 7 Li dxx 61 -0.052430 5 Li s + 126 0.035758 7 Li pz 124 -0.034181 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.268005D+00 - MO Center= -1.9D-01, -1.1D+00, -1.9D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.265440D+00 + MO Center= -2.4D-01, -1.1D+00, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.477754 1 Li s 89 0.395003 6 Li s - 2 0.307676 1 Li s 90 0.254796 6 Li s + 1 0.488899 1 Li s 89 0.381250 6 Li s + 2 0.315333 1 Li s 90 0.246531 6 Li s + 6 0.074016 1 Li s 94 0.067520 6 Li s + 24 -0.045016 1 Li dxx 29 -0.045011 1 Li dzz + 27 -0.043504 1 Li dyy 10 0.036712 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.267053D+00 - MO Center= 1.5D-01, -1.1D+00, 1.4D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.264641D+00 + MO Center= 2.0D-01, -1.1D+00, 1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.478591 6 Li s 1 -0.396008 1 Li s - 90 0.305831 6 Li s 14 -0.291326 1 Li s - 102 0.292514 6 Li s 2 -0.252659 1 Li s + 89 0.489647 6 Li s 1 -0.382204 1 Li s + 90 0.313177 6 Li s 14 -0.253469 1 Li s + 102 0.253281 6 Li s 2 -0.243839 1 Li s + 98 0.079790 6 Li s 10 -0.072365 1 Li s + 112 -0.050908 6 Li dxx 117 -0.050563 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.472893D-01 - MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 9.8D-01 + Vector 5 Occ=1.000000D+00 E=-6.712744D-01 + MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.239263 3 H s 148 0.239265 8 H s - 40 0.182747 3 H s 147 0.182596 8 H s - 42 0.177437 3 H s 149 0.176265 8 H s + 41 0.240866 3 H s 148 0.240863 8 H s + 40 0.192160 3 H s 147 0.192024 8 H s + 42 0.180009 3 H s 149 0.178766 8 H s + 65 0.070934 5 Li s 123 0.070890 7 Li s + 43 -0.064735 3 H s 69 0.064498 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.681251D-01 - MO Center= -1.7D-02, -7.7D-01, -1.7D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.640960D-01 + MO Center= -1.7D-02, -8.1D-01, -1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.247829 2 H s 52 0.247287 4 H s - 31 0.190311 2 H s 51 0.189841 4 H s - 6 0.183116 1 Li s 94 0.182156 6 Li s + 32 0.244841 2 H s 52 0.244542 4 H s + 31 0.189135 2 H s 51 0.188836 4 H s + 6 0.181930 1 Li s 94 0.181276 6 Li s + 30 0.148639 2 H s 50 0.148427 4 H s + 65 0.106946 5 Li s 123 0.107086 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.301599D-01 - MO Center= -1.5D-02, -8.1D-01, -2.2D-02, r^2= 3.2D+00 + Vector 7 Occ=1.000000D+00 E=-4.236626D-01 + MO Center= -1.5D-02, -8.3D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.256823 2 H s 52 -0.257327 4 H s - 31 0.210652 2 H s 51 -0.211017 4 H s - 30 0.162184 2 H s 50 -0.162482 4 H s + 32 0.259413 2 H s 52 -0.259754 4 H s + 31 0.210180 2 H s 51 -0.210380 4 H s + 30 0.161823 2 H s 50 -0.162010 4 H s + 65 -0.129264 5 Li s 123 0.129000 7 Li s + 73 -0.069389 5 Li s 131 0.069676 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.545194D-01 - MO Center= 3.6D-03, 4.7D-01, 5.9D-03, r^2= 7.0D+00 + Vector 8 Occ=0.000000D+00 E=-1.488898D-01 + MO Center= 3.0D-03, 4.2D-01, 4.9D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.789109 6 Li s 14 0.770414 1 Li s - 42 0.347140 3 H s 149 -0.345348 8 H s - 6 0.239649 1 Li s 94 -0.238073 6 Li s - 98 -0.221773 6 Li s 10 0.220505 1 Li s + 102 -0.843039 6 Li s 14 0.825343 1 Li s + 42 0.349598 3 H s 149 -0.347918 8 H s + 6 0.246382 1 Li s 94 -0.244643 6 Li s + 98 -0.244259 6 Li s 10 0.242454 1 Li s + 43 0.139739 3 H s 150 -0.138031 8 H s - Vector 9 Occ=0.000000D+00 E=-1.228685D-01 - MO Center= 1.9D-02, 5.3D-01, 7.7D-03, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.219860D-01 + MO Center= 3.0D-02, 8.2D-01, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.175475 5 Li s 123 0.173218 7 Li s - 102 0.168538 6 Li s 33 0.164374 2 H s - 53 0.163650 4 H s 69 0.153195 5 Li s - 127 0.150266 7 Li s + 65 0.209879 5 Li s 123 0.206928 7 Li s + 69 0.189040 5 Li s 127 0.185865 7 Li s + 33 0.160162 2 H s 53 0.159523 4 H s + 52 -0.112452 4 H s 32 -0.111541 2 H s + 126 0.101221 7 Li pz 66 0.099503 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.123033D-01 - MO Center= -2.7D-02, -1.9D+00, -6.0D-02, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E=-1.120927D-01 + MO Center= -3.4D-02, -2.1D+00, -6.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.529840 1 Li s 102 0.530404 6 Li s - 73 -0.504855 5 Li s 131 -0.491780 7 Li s - 69 -0.393522 5 Li s 127 -0.383676 7 Li s - 65 -0.336212 5 Li s 10 0.333483 1 Li s - 98 0.327691 6 Li s 123 -0.327829 7 Li s + 14 0.503021 1 Li s 102 0.502907 6 Li s + 73 -0.464197 5 Li s 131 -0.451978 7 Li s + 69 -0.375448 5 Li s 127 -0.365978 7 Li s + 10 0.333324 1 Li s 98 0.326449 6 Li s + 65 -0.316878 5 Li s 123 -0.308390 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.098160D-01 - MO Center= 2.0D-02, 1.5D+00, 6.3D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.109089D-01 + MO Center= 2.0D-02, 1.5D+00, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.869495 7 Li s 73 0.859309 5 Li s - 127 -0.544506 7 Li s 69 0.536431 5 Li s - 123 -0.462079 7 Li s 65 0.455560 5 Li s - 32 0.195249 2 H s 52 -0.195369 4 H s - 33 0.170324 2 H s 53 -0.170055 4 H s + 131 -0.776752 7 Li s 73 0.766981 5 Li s + 127 -0.515692 7 Li s 69 0.507351 5 Li s + 123 -0.467864 7 Li s 65 0.461130 5 Li s + 32 0.180113 2 H s 52 -0.180223 4 H s + 33 0.153296 2 H s 53 -0.152637 4 H s - Vector 12 Occ=0.000000D+00 E=-9.055589D-02 - MO Center= -1.9D-02, -1.1D-01, -2.3D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.893307D-02 + MO Center= -1.8D-02, -8.9D-02, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.220766 1 Li pz 97 0.218596 6 Li pz - 7 0.217181 1 Li px 95 -0.215118 6 Li px - 13 -0.169412 1 Li pz 101 0.169602 6 Li pz - 124 0.168871 7 Li px 11 0.167172 1 Li px - 68 -0.166277 5 Li pz 99 -0.166231 6 Li px + 9 -0.213326 1 Li pz 97 0.211896 6 Li pz + 7 0.209548 1 Li px 95 -0.208178 6 Li px + 124 0.169140 7 Li px 13 -0.166329 1 Li pz + 101 0.165975 6 Li pz 66 -0.164967 5 Li px + 68 -0.165781 5 Li pz 11 0.163671 1 Li px - Vector 13 Occ=0.000000D+00 E=-8.607472D-02 - MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-8.354252D-02 + MO Center= -8.2D-01, -8.7D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.865701 1 Li s 102 -1.420515 6 Li s - 10 1.128177 1 Li s 98 -1.017283 6 Li s - 43 -0.912150 3 H s 150 0.862184 8 H s - 6 0.367270 1 Li s 42 -0.343637 3 H s - 94 -0.325258 6 Li s 149 0.318405 8 H s + 14 2.340355 1 Li s 10 1.169996 1 Li s + 43 -0.967776 3 H s 73 -0.850011 5 Li s + 131 -0.851470 7 Li s 98 -0.755492 6 Li s + 150 0.720287 8 H s 102 -0.643163 6 Li s + 6 0.366822 1 Li s 42 -0.364377 3 H s - Vector 14 Occ=0.000000D+00 E=-8.349306D-02 - MO Center= 2.5D-01, 4.7D-01, 2.5D-01, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-8.294141D-02 + MO Center= 8.1D-01, 8.8D-02, 7.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 2.082033 6 Li s 131 -1.882649 7 Li s - 73 -1.873197 5 Li s 14 1.657935 1 Li s - 98 0.679766 6 Li s 33 -0.441513 2 H s - 53 -0.443172 4 H s 10 0.380205 1 Li s - 150 -0.370080 8 H s 104 0.311342 6 Li py + 102 2.450993 6 Li s 131 -1.690003 7 Li s + 73 -1.678507 5 Li s 98 0.933421 6 Li s + 14 0.911085 1 Li s 150 -0.681094 8 H s + 33 -0.404240 2 H s 53 -0.405094 4 H s + 94 0.295551 6 Li s 104 0.293194 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.268553D-02 - MO Center= 7.8D-02, 1.6D+00, 1.5D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-6.368372D-02 + MO Center= 7.3D-02, 1.6D+00, 1.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.549199 1 Li s 98 0.518588 6 Li s - 71 0.287846 5 Li py 129 0.285135 7 Li py - 127 -0.282980 7 Li s 6 0.281517 1 Li s - 43 -0.275797 3 H s 94 0.275456 6 Li s - 69 -0.268146 5 Li s 33 -0.263800 2 H s + 10 0.464359 1 Li s 98 0.434788 6 Li s + 131 0.365410 7 Li s 73 0.355097 5 Li s + 6 0.287320 1 Li s 94 0.281947 6 Li s + 43 -0.274149 3 H s 71 0.270699 5 Li py + 129 0.268386 7 Li py 33 -0.260623 2 H s - Vector 16 Occ=0.000000D+00 E=-6.021788D-02 - MO Center= -3.9D-02, -1.2D+00, 1.6D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-6.088518D-02 + MO Center= -3.3D-02, -9.7D-01, 1.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.727425 5 Li s 127 -0.722136 7 Li s - 133 -0.346275 7 Li py 75 0.337712 5 Li py - 65 0.331981 5 Li s 123 -0.328745 7 Li s - 73 0.284611 5 Li s 131 -0.277660 7 Li s - 72 0.196608 5 Li pz 128 -0.196715 7 Li px + 69 0.656358 5 Li s 127 -0.653157 7 Li s + 133 -0.360072 7 Li py 75 0.354345 5 Li py + 65 0.331934 5 Li s 123 -0.329063 7 Li s + 72 0.206029 5 Li pz 128 -0.205882 7 Li px + 130 0.203135 7 Li pz 129 -0.200301 7 Li py - Vector 17 Occ=0.000000D+00 E=-5.202873D-02 - MO Center= -8.4D-02, 1.8D+00, -7.7D-02, r^2= 5.3D+01 + Vector 17 Occ=0.000000D+00 E=-5.144247D-02 + MO Center= -6.0D-02, 1.8D+00, -5.3D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.576682 6 Li s 14 10.482912 1 Li s - 98 -1.657521 6 Li s 10 1.635123 1 Li s - 15 1.306549 1 Li px 17 1.286951 1 Li pz - 103 1.288133 6 Li px 105 1.267267 6 Li pz - 132 0.653358 7 Li px 76 0.643160 5 Li pz + 102 -10.389259 6 Li s 14 10.311783 1 Li s + 98 -1.615076 6 Li s 10 1.597073 1 Li s + 15 1.293542 1 Li px 17 1.275208 1 Li pz + 103 1.275682 6 Li px 105 1.255035 6 Li pz + 132 0.673348 7 Li px 74 0.661013 5 Li px - Vector 18 Occ=0.000000D+00 E=-5.033561D-02 - MO Center= 9.6D-02, -7.6D-02, 9.5D-02, r^2= 6.7D+01 + Vector 18 Occ=0.000000D+00 E=-4.975989D-02 + MO Center= 8.9D-02, 3.6D-01, 8.5D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.775862 5 Li s 131 1.769266 7 Li s - 102 -1.224408 6 Li s 14 -0.615095 1 Li s - 104 -0.542818 6 Li py 103 0.496586 6 Li px - 105 0.486979 6 Li pz 16 -0.482756 1 Li py - 15 -0.439772 1 Li px 17 -0.433926 1 Li pz + 73 1.373294 5 Li s 131 1.371186 7 Li s + 102 -0.755950 6 Li s 104 -0.457941 6 Li py + 103 0.440814 6 Li px 105 0.432013 6 Li pz + 16 -0.402684 1 Li py 15 -0.396147 1 Li px + 17 -0.391323 1 Li pz 14 -0.275685 1 Li s - Vector 19 Occ=0.000000D+00 E=-4.317277D-02 - MO Center= 1.0D-01, 4.0D+00, 6.4D-02, r^2= 5.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.314875D-02 + MO Center= 9.4D-02, 4.0D+00, 8.0D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.189886 5 Li s 131 -9.052619 7 Li s - 75 -2.008014 5 Li py 133 1.971768 7 Li py - 134 1.674983 7 Li pz 74 -1.660186 5 Li px - 76 1.609068 5 Li pz 132 -1.573464 7 Li px - 105 0.662977 6 Li pz 15 -0.641949 1 Li px + 73 7.929891 5 Li s 131 -7.844595 7 Li s + 75 -1.937390 5 Li py 133 1.909875 7 Li py + 134 1.503569 7 Li pz 74 -1.485842 5 Li px + 76 1.428778 5 Li pz 132 -1.403396 7 Li px + 105 0.609436 6 Li pz 15 -0.595234 1 Li px - Vector 20 Occ=0.000000D+00 E=-4.223836D-02 - MO Center= -1.1D-01, -3.1D+00, -8.5D-02, r^2= 6.4D+01 + Vector 20 Occ=0.000000D+00 E=-4.202188D-02 + MO Center= -1.0D-01, -3.5D+00, -9.8D-02, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.485651 1 Li s 131 -13.333334 7 Li s - 73 -13.124744 5 Li s 102 12.914534 6 Li s - 104 2.904800 6 Li py 16 2.886525 1 Li py - 134 1.828762 7 Li pz 133 1.811137 7 Li py - 75 1.791184 5 Li py 74 1.766154 5 Li px + 14 12.557293 1 Li s 131 -12.504259 7 Li s + 73 -12.321547 5 Li s 102 12.142174 6 Li s + 104 2.836523 6 Li py 16 2.804584 1 Li py + 133 1.790579 7 Li py 75 1.775061 5 Li py + 134 1.713317 7 Li pz 74 1.657909 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.841286D-02 - MO Center= -4.4D-02, 8.5D-01, -4.1D-02, r^2= 7.0D+01 + Vector 21 Occ=0.000000D+00 E=-3.785654D-02 + MO Center= -6.1D-01, 7.6D-01, -6.0D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.291867 7 Li px 76 1.267368 5 Li pz - 74 1.247679 5 Li px 134 -1.219783 7 Li pz - 131 -0.331584 7 Li s 73 0.293129 5 Li s - 17 0.183275 1 Li pz 101 0.176280 6 Li pz - 15 -0.172655 1 Li px 99 -0.173072 6 Li px + 131 -3.416687 7 Li s 73 3.274716 5 Li s + 132 -1.390273 7 Li px 76 1.351530 5 Li pz + 74 1.129428 5 Li px 134 -1.083289 7 Li pz + 133 0.795065 7 Li py 75 -0.741061 5 Li py + 17 0.676895 1 Li pz 15 -0.626134 1 Li px - Vector 22 Occ=0.000000D+00 E=-3.788380D-02 - MO Center= -3.6D-01, 1.0D+00, -3.4D-01, r^2= 7.1D+01 + Vector 22 Occ=0.000000D+00 E=-3.776215D-02 + MO Center= 5.5D-01, -2.0D+00, 5.4D-01, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.279690 1 Li s 73 -4.449963 5 Li s - 131 -4.458991 7 Li s 102 2.579097 6 Li s - 75 1.598877 5 Li py 133 1.594567 7 Li py - 15 1.576571 1 Li px 17 1.549079 1 Li pz - 103 -0.979426 6 Li px 105 -0.964467 6 Li pz + 73 11.108969 5 Li s 131 -11.118868 7 Li s + 75 -2.421333 5 Li py 133 2.426572 7 Li py + 17 2.180963 1 Li pz 105 2.139626 6 Li pz + 15 -2.122215 1 Li px 103 -2.088784 6 Li px + 74 -0.819625 5 Li px 134 0.822287 7 Li pz - Vector 23 Occ=0.000000D+00 E=-3.725940D-02 - MO Center= 3.4D-01, -3.1D+00, 3.2D-01, r^2= 6.7D+01 + Vector 23 Occ=0.000000D+00 E=-3.751017D-02 + MO Center= -1.5D-01, 9.7D-01, -1.3D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.521331 6 Li s 14 18.177646 1 Li s - 103 3.119246 6 Li px 105 3.073251 6 Li pz - 15 2.895994 1 Li px 17 2.888951 1 Li pz - 104 -2.385576 6 Li py 16 2.074941 1 Li py - 98 -0.866608 6 Li s 10 0.785765 1 Li s + 14 5.034307 1 Li s 73 -4.414504 5 Li s + 131 -4.273468 7 Li s 102 3.560600 6 Li s + 75 1.606991 5 Li py 133 1.567594 7 Li py + 15 1.400328 1 Li px 17 1.344488 1 Li pz + 105 -1.131123 6 Li pz 103 -1.121401 6 Li px - Vector 24 Occ=0.000000D+00 E=-3.678442D-02 - MO Center= -2.7D-02, -2.2D+00, -2.8D-02, r^2= 4.5D+01 + Vector 24 Occ=0.000000D+00 E=-3.634783D-02 + MO Center= 1.3D-01, -3.1D+00, 1.1D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.840420 5 Li s 131 -13.870657 7 Li s - 75 -3.097837 5 Li py 133 3.105286 7 Li py - 17 2.641404 1 Li pz 15 -2.624712 1 Li px - 105 2.575527 6 Li pz 103 -2.562652 6 Li px - 134 0.529025 7 Li pz 71 -0.521238 5 Li py + 102 -17.962075 6 Li s 14 17.274500 1 Li s + 103 3.021272 6 Li px 15 2.951062 1 Li px + 105 2.937472 6 Li pz 17 2.903366 1 Li pz + 104 -2.184316 6 Li py 16 1.892367 1 Li py + 98 -0.785824 6 Li s 10 0.742690 1 Li s - Vector 25 Occ=0.000000D+00 E=-3.057488D-02 - MO Center= 5.8D-04, -1.2D+00, -4.1D-03, r^2= 7.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.043581D-02 + MO Center= -8.4D-03, -1.4D+00, -8.1D-03, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -5.050072 6 Li px 105 5.056906 6 Li pz - 17 -5.011984 1 Li pz 15 4.876556 1 Li px - 74 3.446369 5 Li px 76 3.327107 5 Li pz - 132 -3.330926 7 Li px 134 -3.326174 7 Li pz - 101 0.340571 6 Li pz 13 -0.338184 1 Li pz + 103 -4.716500 6 Li px 105 4.714034 6 Li pz + 17 -4.666209 1 Li pz 15 4.604890 1 Li px + 74 3.161317 5 Li px 132 -3.084987 7 Li px + 76 3.022095 5 Li pz 134 -3.034162 7 Li pz + 131 -0.548018 7 Li s 102 0.486201 6 Li s - Vector 26 Occ=0.000000D+00 E=-3.005864D-02 - MO Center= 1.7D-01, -5.8D-01, 1.7D-01, r^2= 7.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.028710D-02 + MO Center= 1.1D-01, 1.1D+00, -1.0D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -6.844817 6 Li py 16 6.461275 1 Li py - 14 -3.922082 1 Li s 15 -3.417075 1 Li px - 105 -3.392560 6 Li pz 103 -3.305056 6 Li px - 132 3.321276 7 Li px 17 -3.228344 1 Li pz - 76 3.181409 5 Li pz 74 2.947365 5 Li px + 14 15.580521 1 Li s 131 -15.336108 7 Li s + 73 -15.047622 5 Li s 102 14.996431 6 Li s + 75 3.088260 5 Li py 133 3.029349 7 Li py + 104 2.305077 6 Li py 16 2.198904 1 Li py + 134 1.033455 7 Li pz 17 1.009682 1 Li pz - Vector 27 Occ=0.000000D+00 E=-2.996879D-02 - MO Center= -6.7D-02, 8.3D-01, -2.1D-01, r^2= 7.3D+01 + Vector 27 Occ=0.000000D+00 E=-2.967759D-02 + MO Center= -2.2D-02, -7.2D-01, -2.0D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.304327 1 Li s 131 -22.184329 7 Li s - 73 -21.828611 5 Li s 102 21.828771 6 Li s - 75 4.115754 5 Li py 133 4.042481 7 Li py - 16 3.764270 1 Li py 104 2.598453 6 Li py - 134 2.013615 7 Li pz 74 1.849076 5 Li px + 16 6.526643 1 Li py 104 -6.304367 6 Li py + 105 -3.340733 6 Li pz 103 -3.291866 6 Li px + 15 -3.140737 1 Li px 17 -3.000246 1 Li pz + 132 2.986782 7 Li px 74 2.929182 5 Li px + 134 2.910572 7 Li pz 76 2.870564 5 Li pz - Vector 28 Occ=0.000000D+00 E=-2.918410D-02 - MO Center= -4.9D-02, 3.9D-01, 9.5D-02, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E=-2.911384D-02 + MO Center= -3.9D-02, 5.1D-01, 8.3D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.890000 5 Li s 131 -23.194959 7 Li s - 76 5.014784 5 Li pz 132 -4.873392 7 Li px - 74 -4.846402 5 Li px 134 4.862169 7 Li pz - 133 -0.976398 7 Li py 75 0.798877 5 Li py - 127 0.551363 7 Li s 69 -0.544655 5 Li s + 73 20.971924 5 Li s 131 -20.644860 7 Li s + 76 4.739791 5 Li pz 132 -4.626087 7 Li px + 134 4.629624 7 Li pz 74 -4.569829 5 Li px + 133 -1.124010 7 Li py 75 1.006838 5 Li py + 69 -0.567313 5 Li s 127 0.565902 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.600544D-02 - MO Center= 4.4D-03, 1.6D+00, 1.1D-02, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-2.645043D-02 + MO Center= 1.8D-02, 1.5D+00, 2.1D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.293373 6 Li s 73 -26.607320 5 Li s - 131 -26.698286 7 Li s 14 24.945509 1 Li s - 75 4.826159 5 Li py 133 4.783941 7 Li py - 134 3.494461 7 Li pz 74 3.407082 5 Li px - 76 -3.364514 5 Li pz 104 3.364480 6 Li py + 73 -26.778383 5 Li s 102 26.783715 6 Li s + 131 -26.816860 7 Li s 14 25.791179 1 Li s + 75 5.019824 5 Li py 133 4.980876 7 Li py + 104 3.539462 6 Li py 134 3.471163 7 Li pz + 16 3.422641 1 Li py 74 3.398400 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.216677D-02 - MO Center= 1.9D-02, 6.9D-01, 2.0D-02, r^2= 9.4D+01 + Vector 30 Occ=0.000000D+00 E=-2.162749D-02 + MO Center= 1.1D-02, 6.3D-01, 1.1D-02, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 113.300382 1 Li s 102 -113.222081 6 Li s - 15 13.432595 1 Li px 17 13.244802 1 Li pz - 103 13.216807 6 Li px 105 12.976508 6 Li pz - 104 -7.022267 6 Li py 16 6.148413 1 Li py - 74 3.655051 5 Li px 132 3.633971 7 Li px + 14 107.194748 1 Li s 102 -107.388629 6 Li s + 15 13.007668 1 Li px 17 12.821609 1 Li pz + 103 12.805705 6 Li px 105 12.566055 6 Li pz + 104 -6.937168 6 Li py 16 5.999577 1 Li py + 74 3.498134 5 Li px 132 3.513490 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.793035D-02 - MO Center= -2.6D-02, -2.8D+00, -3.9D-02, r^2= 6.7D+01 + Vector 31 Occ=0.000000D+00 E=-1.744603D-02 + MO Center= -1.8D-02, -8.0D-01, -3.6D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 49.075633 6 Li s 14 47.698715 1 Li s - 73 -47.868509 5 Li s 131 -47.793819 7 Li s - 104 8.870779 6 Li py 16 8.446372 1 Li py - 75 6.295018 5 Li py 133 6.237958 7 Li py - 15 4.758442 1 Li px 17 4.707165 1 Li pz + 131 -52.178374 7 Li s 73 51.139475 5 Li s + 133 8.519727 7 Li py 75 -8.425022 5 Li py + 17 5.694759 1 Li pz 105 5.561348 6 Li pz + 103 -5.532873 6 Li px 134 5.539809 7 Li pz + 15 -5.482059 1 Li px 74 -5.317186 5 Li px - Vector 32 Occ=0.000000D+00 E=-1.705103D-02 - MO Center= -2.5D-02, -4.8D-01, -1.7D-02, r^2= 7.5D+01 + Vector 32 Occ=0.000000D+00 E=-1.709008D-02 + MO Center= -5.3D-02, -3.1D+00, -4.4D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -56.692870 7 Li s 73 56.268236 5 Li s - 75 -8.974288 5 Li py 133 8.981583 7 Li py - 17 5.996888 1 Li pz 105 5.924148 6 Li pz - 134 5.895902 7 Li pz 15 -5.861638 1 Li px - 103 -5.846510 6 Li px 74 -5.728183 5 Li px + 102 45.281154 6 Li s 14 44.505603 1 Li s + 73 -44.664913 5 Li s 131 -43.937748 7 Li s + 104 8.531401 6 Li py 16 8.153378 1 Li py + 75 6.123497 5 Li py 133 5.958762 7 Li py + 15 4.596631 1 Li px 17 4.463806 1 Li pz - Vector 33 Occ=0.000000D+00 E=-1.052109D-02 - MO Center= -2.8D-02, -5.9D-02, -4.5D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-1.019413D-02 + MO Center= -2.0D-02, -6.8D-02, -4.7D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 35.621157 5 Li s 131 -35.789589 7 Li s - 76 6.343936 5 Li pz 134 6.370517 7 Li pz - 74 -6.244846 5 Li px 132 -6.269208 7 Li px - 75 -2.754463 5 Li py 133 2.709985 7 Li py - 127 -1.720503 7 Li s 69 1.662990 5 Li s + 73 33.630356 5 Li s 131 -33.622057 7 Li s + 76 6.063924 5 Li pz 134 6.088736 7 Li pz + 74 -5.988628 5 Li px 132 -5.977696 7 Li px + 75 -2.791968 5 Li py 133 2.723614 7 Li py + 127 -1.658537 7 Li s 69 1.606449 5 Li s - Vector 34 Occ=0.000000D+00 E=-7.235234D-03 - MO Center= -8.2D-02, 1.8D+00, -9.1D-02, r^2= 5.5D+01 + Vector 34 Occ=0.000000D+00 E=-7.390821D-03 + MO Center= -1.3D-02, 1.8D+00, -4.2D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.123139 1 Li s 131 -25.848379 7 Li s - 73 -25.659497 5 Li s 102 21.875047 6 Li s - 10 -8.005205 1 Li s 69 7.662406 5 Li s - 127 7.581117 7 Li s 98 -7.375044 6 Li s - 16 4.486214 1 Li py 75 4.063633 5 Li py + 14 26.609495 1 Li s 131 -24.308936 7 Li s + 73 -24.080615 5 Li s 102 22.228016 6 Li s + 10 -7.203765 1 Li s 98 -6.931820 6 Li s + 69 6.684008 5 Li s 127 6.542916 7 Li s + 16 4.236130 1 Li py 104 4.083042 6 Li py - Vector 35 Occ=0.000000D+00 E=-5.992032D-03 - MO Center= 7.6D-02, -4.6D-01, 4.3D-02, r^2= 3.2D+01 + Vector 35 Occ=0.000000D+00 E=-5.032262D-03 + MO Center= 4.4D-03, 1.7D+00, 3.3D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 34.610665 6 Li s 14 -30.253998 1 Li s - 43 -7.186392 3 H s 150 6.932328 8 H s - 98 -5.221428 6 Li s 103 -4.515753 6 Li px - 105 -4.353755 6 Li pz 15 -4.237581 1 Li px - 17 -4.252990 1 Li pz 10 3.710252 1 Li s + 127 -7.963251 7 Li s 69 7.883161 5 Li s + 14 -3.884586 1 Li s 102 3.748328 6 Li s + 53 -3.651276 4 H s 33 3.609739 2 H s + 71 -2.947598 5 Li py 129 2.952715 7 Li py + 70 -2.336946 5 Li px 128 -2.291725 7 Li px - Vector 36 Occ=0.000000D+00 E=-4.020533D-03 - MO Center= 2.0D-02, 1.6D+00, 5.7D-02, r^2= 3.3D+01 + Vector 36 Occ=0.000000D+00 E=-4.950393D-03 + MO Center= 5.3D-02, -3.1D-01, -2.1D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.231965 7 Li s 69 9.104472 5 Li s - 53 -3.953229 4 H s 33 3.900716 2 H s - 73 3.266082 5 Li s 71 -3.209756 5 Li py - 129 3.208489 7 Li py 131 -2.999502 7 Li s - 130 2.590681 7 Li pz 70 -2.498783 5 Li px + 102 -27.772812 6 Li s 14 25.901631 1 Li s + 43 7.730013 3 H s 150 -7.663616 8 H s + 98 5.002655 6 Li s 10 -4.257674 1 Li s + 103 3.979750 6 Li px 17 3.764531 1 Li pz + 15 3.637718 1 Li px 105 3.484076 6 Li pz - Vector 37 Occ=0.000000D+00 E=-3.827334D-03 - MO Center= 9.9D-03, 3.5D-01, 3.4D-02, r^2= 4.6D+01 + Vector 37 Occ=0.000000D+00 E=-4.471480D-03 + MO Center= -6.2D-03, 2.9D-01, 9.9D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.118839 6 Li pz 17 -4.029232 1 Li pz - 103 -4.036663 6 Li px 15 3.988691 1 Li px - 74 3.213429 5 Li px 134 -3.142463 7 Li pz - 132 -3.064885 7 Li px 76 3.019184 5 Li pz - 101 -1.616848 6 Li pz 99 1.572812 6 Li px + 105 4.032390 6 Li pz 15 3.954130 1 Li px + 17 -3.798636 1 Li pz 103 -3.768524 6 Li px + 74 3.062907 5 Li px 134 -2.977572 7 Li pz + 132 -2.942782 7 Li px 76 2.909019 5 Li pz + 101 -1.508239 6 Li pz 11 -1.475241 1 Li px - Vector 38 Occ=0.000000D+00 E=-3.577716D-04 - MO Center= 1.5D-02, -1.2D+00, 1.4D-02, r^2= 3.6D+01 + Vector 38 Occ=0.000000D+00 E=-1.847318D-04 + MO Center= 6.8D-03, -1.1D+00, 4.6D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.435615 2 H s 53 5.412909 4 H s - 98 -3.861379 6 Li s 10 -3.723122 1 Li s - 102 2.960528 6 Li s 131 -2.665130 7 Li s - 73 -2.593231 5 Li s 99 2.301694 6 Li px - 11 -2.283855 1 Li px 13 -2.247611 1 Li pz + 33 5.227058 2 H s 53 5.215051 4 H s + 102 4.126632 6 Li s 131 -3.992970 7 Li s + 73 -3.945040 5 Li s 14 3.131543 1 Li s + 98 -3.107495 6 Li s 10 -2.966361 1 Li s + 99 2.093748 6 Li px 11 -2.080137 1 Li px - Vector 39 Occ=0.000000D+00 E= 1.232559D-03 - MO Center= -3.0D-02, -5.3D-01, -2.4D-02, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 1.332019D-03 + MO Center= -2.4D-02, -5.1D-01, -1.8D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.171757 1 Li py 14 5.144790 1 Li s - 104 4.999744 6 Li py 102 -4.922627 6 Li s - 103 3.184435 6 Li px 105 3.194035 6 Li pz - 15 3.082487 1 Li px 17 2.979053 1 Li pz - 132 -2.431892 7 Li px 12 2.409701 1 Li py + 14 11.226312 1 Li s 102 -11.114307 6 Li s + 16 -4.585621 1 Li py 104 4.336996 6 Li py + 103 3.796003 6 Li px 105 3.794102 6 Li pz + 15 3.692267 1 Li px 17 3.587396 1 Li pz + 12 2.389176 1 Li py 100 -2.289165 6 Li py - Vector 40 Occ=0.000000D+00 E= 1.311147D-02 - MO Center= 3.8D-03, 1.1D-01, 6.7D-03, r^2= 5.2D+01 + Vector 40 Occ=0.000000D+00 E= 1.325610D-02 + MO Center= 5.3D-03, -9.1D-03, 7.5D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 115.211333 1 Li s 102 -114.890374 6 Li s - 10 20.453814 1 Li s 98 -20.136126 6 Li s - 15 13.360088 1 Li px 17 13.192836 1 Li pz - 103 13.032277 6 Li px 105 12.796176 6 Li pz - 104 -8.351065 6 Li py 16 7.472555 1 Li py + 14 106.117182 1 Li s 102 -105.907837 6 Li s + 10 18.795581 1 Li s 98 -18.553457 6 Li s + 15 12.509254 1 Li px 17 12.361751 1 Li pz + 103 12.206751 6 Li px 105 11.990148 6 Li pz + 104 -8.111651 6 Li py 16 7.236188 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.563985D-02 - MO Center= -3.0D-02, -1.9D+00, -3.7D-02, r^2= 3.7D+01 + Vector 41 Occ=0.000000D+00 E= 1.585807D-02 + MO Center= -3.2D-02, -1.9D+00, -4.0D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.309976 6 Li s 73 -19.538594 5 Li s - 131 -19.592961 7 Li s 14 15.735781 1 Li s - 69 -7.095364 5 Li s 127 -7.117395 7 Li s - 98 5.392724 6 Li s 10 3.839466 1 Li s - 75 3.417779 5 Li py 133 3.412549 7 Li py + 102 21.804643 6 Li s 73 -18.493598 5 Li s + 131 -18.545750 7 Li s 14 16.171397 1 Li s + 69 -6.845287 5 Li s 127 -6.860984 7 Li s + 98 5.161013 6 Li s 10 4.094738 1 Li s + 100 3.402407 6 Li py 75 3.347897 5 Li py - Vector 42 Occ=0.000000D+00 E= 2.304417D-02 - MO Center= 6.3D-03, -4.0D-01, 3.0D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.433598D-02 + MO Center= 9.2D-03, -3.2D-01, 6.9D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.064173 6 Li pz 101 1.050216 6 Li pz - 13 -1.042197 1 Li pz 99 -1.036818 6 Li px - 103 1.041672 6 Li px 15 -1.031444 1 Li px - 17 1.034766 1 Li pz 11 1.021005 1 Li px - 128 0.685527 7 Li px 72 -0.673395 5 Li pz + 101 0.985766 6 Li pz 13 -0.976639 1 Li pz + 99 -0.976649 6 Li px 11 0.957198 1 Li px + 105 -0.961125 6 Li pz 103 0.945522 6 Li px + 15 -0.939824 1 Li px 17 0.936796 1 Li pz + 128 0.728527 7 Li px 72 -0.713191 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.333293D-02 - MO Center= 2.0D-02, 1.2D+00, 3.2D-03, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.219585D-02 + MO Center= 1.6D-02, 1.2D+00, 2.6D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.713281 5 Li s 131 -24.101522 7 Li s - 33 -4.247528 2 H s 53 4.135189 4 H s - 76 4.147953 5 Li pz 74 -4.080420 5 Li px - 134 4.095390 7 Li pz 132 -4.021842 7 Li px - 127 3.225112 7 Li s 69 -3.060463 5 Li s + 73 18.404187 5 Li s 131 -18.218077 7 Li s + 127 3.877254 7 Li s 69 -3.834943 5 Li s + 33 -3.558658 2 H s 53 3.523071 4 H s + 76 3.494021 5 Li pz 134 3.457857 7 Li pz + 74 -3.419749 5 Li px 132 -3.413582 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.436106D-02 - MO Center= 5.4D-03, 8.3D-01, 1.4D-02, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 3.382784D-02 + MO Center= 1.2D-02, 8.8D-01, 1.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.103637 1 Li s 131 -24.962991 7 Li s - 102 24.458406 6 Li s 73 -24.237216 5 Li s - 69 -6.789583 5 Li s 127 -6.719757 7 Li s - 53 4.076220 4 H s 104 4.026983 6 Li py - 16 3.951436 1 Li py 33 3.967926 2 H s + 14 22.246278 1 Li s 131 -21.889409 7 Li s + 73 -21.705796 5 Li s 102 21.633793 6 Li s + 69 -6.261032 5 Li s 127 -6.225818 7 Li s + 10 3.764728 1 Li s 98 3.776021 6 Li s + 104 3.676579 6 Li py 16 3.614341 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.713667D-02 - MO Center= -4.2D-03, -8.9D-01, -9.8D-03, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.793326D-02 + MO Center= -8.6D-03, -9.2D-01, -1.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.666257 1 Li s 102 -50.595002 6 Li s - 10 11.408020 1 Li s 98 -11.382047 6 Li s - 15 5.431955 1 Li px 17 5.368601 1 Li pz - 103 5.318061 6 Li px 105 5.232262 6 Li pz - 11 3.685752 1 Li px 13 3.642741 1 Li pz + 14 43.757029 1 Li s 102 -43.636327 6 Li s + 10 10.227964 1 Li s 98 -10.202189 6 Li s + 15 4.732566 1 Li px 17 4.708793 1 Li pz + 103 4.626503 6 Li px 105 4.583697 6 Li pz + 11 3.456700 1 Li px 13 3.431783 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.247733D-02 - MO Center= 3.2D-02, 4.4D-01, -4.2D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.192055D-02 + MO Center= 2.2D-02, 3.1D-01, -8.7D-05, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 30.834419 5 Li s 131 -30.983172 7 Li s - 33 -5.205498 2 H s 53 5.227313 4 H s - 127 -4.774883 7 Li s 69 4.691201 5 Li s - 75 -4.664013 5 Li py 133 4.646107 7 Li py - 134 3.253940 7 Li pz 74 -3.177522 5 Li px + 131 -30.243424 7 Li s 73 30.037259 5 Li s + 53 5.481989 4 H s 33 -5.452434 2 H s + 75 -4.347790 5 Li py 133 4.339154 7 Li py + 127 -3.831842 7 Li s 69 3.772942 5 Li s + 134 3.400157 7 Li pz 74 -3.332508 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.687322D-02 - MO Center= -1.2D-02, 4.7D-01, 2.9D-02, r^2= 3.4D+01 + Vector 47 Occ=0.000000D+00 E= 4.602115D-02 + MO Center= -4.0D-03, 6.9D-01, 3.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.942556 5 Li s 127 8.880143 7 Li s - 98 -6.379915 6 Li s 10 -6.269922 1 Li s - 131 -3.431801 7 Li s 73 -3.242564 5 Li s - 14 3.120506 1 Li s 71 -2.840642 5 Li py - 129 -2.846950 7 Li py 100 -2.223072 6 Li py + 98 3.906692 6 Li s 10 3.840963 1 Li s + 69 -3.823341 5 Li s 127 -3.765012 7 Li s + 131 3.262490 7 Li s 73 3.149670 5 Li s + 14 -3.078613 1 Li s 43 -3.080864 3 H s + 150 -2.924963 8 H s 102 -2.540715 6 Li s - Vector 48 Occ=0.000000D+00 E= 5.284821D-02 - MO Center= 1.6D-02, 7.1D-01, 2.8D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 5.232144D-02 + MO Center= 1.7D-02, 5.8D-01, 2.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.935443 5 Li s 127 12.993167 7 Li s - 43 -6.299740 3 H s 102 -5.926601 6 Li s - 150 -5.954636 8 H s 14 -4.835490 1 Li s - 73 4.191945 5 Li s 131 4.172024 7 Li s - 98 -3.461676 6 Li s 10 -2.993761 1 Li s + 69 14.126094 5 Li s 127 14.165107 7 Li s + 43 -5.521034 3 H s 102 -5.339140 6 Li s + 150 -5.240103 8 H s 98 -4.462789 6 Li s + 14 -4.353618 1 Li s 10 -4.210012 1 Li s + 73 3.558019 5 Li s 131 3.510827 7 Li s - Vector 49 Occ=0.000000D+00 E= 6.892184D-02 - MO Center= -9.9D-02, -1.5D+00, -1.0D-01, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 6.871274D-02 + MO Center= -9.3D-02, -1.5D+00, -9.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.009776 7 Li s 73 13.876315 5 Li s - 127 10.139033 7 Li s 69 -10.031478 5 Li s - 53 -3.889644 4 H s 33 3.869220 2 H s - 13 -2.764926 1 Li pz 11 2.726232 1 Li px - 101 -2.603305 6 Li pz 99 2.579190 6 Li px + 131 -13.797033 7 Li s 73 13.705692 5 Li s + 127 9.509707 7 Li s 69 -9.434288 5 Li s + 33 3.698692 2 H s 53 -3.712763 4 H s + 13 -2.612792 1 Li pz 11 2.581323 1 Li px + 101 -2.473557 6 Li pz 99 2.453779 6 Li px - Vector 50 Occ=0.000000D+00 E= 6.987610D-02 - MO Center= 1.1D-02, -2.3D-01, -1.2D-02, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.082375D-02 + MO Center= 5.9D-02, -2.0D-01, -7.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.756659 1 Li s 102 -31.802997 6 Li s - 10 -26.993745 1 Li s 98 27.063588 6 Li s - 11 -4.629551 1 Li px 13 -4.549079 1 Li pz - 99 -4.510662 6 Li px 101 -4.457640 6 Li pz - 100 3.726916 6 Li py 12 -3.413035 1 Li py + 14 30.967094 1 Li s 102 -31.025302 6 Li s + 10 -24.292040 1 Li s 98 24.370357 6 Li s + 11 -4.218752 1 Li px 101 -4.063099 6 Li pz + 13 -4.013842 1 Li pz 99 -3.966501 6 Li px + 100 3.541159 6 Li py 15 3.410770 1 Li px - Vector 51 Occ=0.000000D+00 E= 7.262758D-02 - MO Center= 4.8D-02, -8.2D-02, 6.2D-02, r^2= 2.5D+01 + Vector 51 Occ=0.000000D+00 E= 7.143778D-02 + MO Center= -1.1D-02, -1.4D-01, 1.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.498328 6 Li px 105 -2.468560 6 Li pz - 99 -2.424138 6 Li px 17 2.387406 1 Li pz - 101 2.399237 6 Li pz 13 -2.287038 1 Li pz - 15 -2.254850 1 Li px 11 2.164658 1 Li px - 132 1.858215 7 Li px 128 -1.837215 7 Li px + 103 -2.501278 6 Li px 99 2.434292 6 Li px + 17 -2.411142 1 Li pz 13 2.325437 1 Li pz + 105 2.269125 6 Li pz 101 -2.166542 6 Li pz + 15 2.078210 1 Li px 11 -1.955157 1 Li px + 132 -1.819407 7 Li px 128 1.787438 7 Li px - Vector 52 Occ=0.000000D+00 E= 7.550876D-02 - MO Center= -4.9D-03, -3.7D-01, -1.0D-02, r^2= 3.2D+01 + Vector 52 Occ=0.000000D+00 E= 7.628228D-02 + MO Center= -9.3D-03, -7.3D-01, -1.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 27.659317 1 Li s 102 27.465213 6 Li s - 73 -27.306135 5 Li s 131 -27.395030 7 Li s - 69 20.438758 5 Li s 127 20.474953 7 Li s - 98 -17.388845 6 Li s 10 -17.081142 1 Li s - 43 -7.735550 3 H s 150 -7.246007 8 H s + 14 25.801571 1 Li s 102 25.698578 6 Li s + 73 -25.463769 5 Li s 131 -25.541718 7 Li s + 69 17.912111 5 Li s 127 17.939431 7 Li s + 98 -15.601484 6 Li s 10 -15.353746 1 Li s + 43 -6.320072 3 H s 150 -5.965024 8 H s - Vector 53 Occ=0.000000D+00 E= 8.219085D-02 - MO Center= -5.8D-03, -4.9D-01, -9.1D-04, r^2= 1.7D+01 + Vector 53 Occ=0.000000D+00 E= 8.048491D-02 + MO Center= -1.3D-02, -3.2D-01, -1.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.857156 2 H s 53 8.812302 4 H s - 98 -5.719982 6 Li s 10 -5.570208 1 Li s - 43 -3.551506 3 H s 150 -3.441505 8 H s - 102 2.969363 6 Li s 131 -2.724618 7 Li s - 73 -2.623700 5 Li s 127 2.582920 7 Li s + 33 -8.293180 2 H s 53 -8.212536 4 H s + 10 7.576667 1 Li s 98 7.341191 6 Li s + 69 -5.447916 5 Li s 127 -5.434862 7 Li s + 43 4.662360 3 H s 131 4.358823 7 Li s + 150 4.352712 8 H s 14 -4.256070 1 Li s - Vector 54 Occ=0.000000D+00 E= 8.320283D-02 - MO Center= -2.7D-02, -9.6D-01, -2.9D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 8.287064D-02 + MO Center= -2.5D-02, -1.0D+00, -2.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.914784 1 Li s 102 -10.313020 6 Li s - 10 -8.325370 1 Li s 98 7.630967 6 Li s - 11 -2.876581 1 Li px 13 -2.803195 1 Li pz - 99 -2.798006 6 Li px 101 -2.772375 6 Li pz - 15 2.532538 1 Li px 103 2.538363 6 Li px + 14 14.376451 1 Li s 102 -13.991242 6 Li s + 10 -8.114033 1 Li s 98 7.773481 6 Li s + 105 2.923142 6 Li pz 103 2.902624 6 Li px + 15 2.888062 1 Li px 17 2.865693 1 Li pz + 11 -2.774948 1 Li px 99 -2.770966 6 Li px - Vector 55 Occ=0.000000D+00 E= 8.593545D-02 - MO Center= -9.8D-04, -4.7D-01, -9.2D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.334233D-02 + MO Center= 4.3D-03, -2.0D-01, -8.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.454912 5 Li s 131 -19.406893 7 Li s - 134 3.141681 7 Li pz 74 -3.081293 5 Li px - 76 3.079973 5 Li pz 132 -3.017503 7 Li px - 97 -1.835870 6 Li pz 9 -1.813340 1 Li pz - 95 1.802376 6 Li px 7 1.777783 1 Li px + 73 12.991377 5 Li s 131 -12.807078 7 Li s + 53 -2.650865 4 H s 33 2.487436 2 H s + 76 2.313601 5 Li pz 134 2.318898 7 Li pz + 74 -2.193656 5 Li px 132 -2.147192 7 Li px + 129 1.669760 7 Li py 71 -1.645937 5 Li py - Vector 56 Occ=0.000000D+00 E= 9.601113D-02 - MO Center= 8.8D-03, 8.9D-01, 1.2D-02, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 9.379981D-02 + MO Center= 5.4D-03, 6.2D-01, 1.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.441930 7 Li s 73 14.325499 5 Li s - 127 8.574321 7 Li s 69 -8.511655 5 Li s - 53 5.189624 4 H s 33 -5.145419 2 H s - 71 2.841530 5 Li py 129 -2.829063 7 Li py - 75 -2.191540 5 Li py 133 2.187450 7 Li py + 131 -17.900758 7 Li s 73 17.789161 5 Li s + 127 7.595482 7 Li s 69 -7.513306 5 Li s + 53 4.707787 4 H s 33 -4.656959 2 H s + 134 2.682668 7 Li pz 74 -2.624678 5 Li px + 76 2.562374 5 Li pz 132 -2.547151 7 Li px - Vector 57 Occ=0.000000D+00 E= 1.006842D-01 - MO Center= -1.6D-02, 8.2D-01, -4.5D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.047141D-01 + MO Center= -2.5D-02, 8.8D-01, -1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.765374 1 Li s 102 -19.582978 6 Li s - 43 10.327499 3 H s 150 -9.810826 8 H s - 98 3.290545 6 Li s 15 2.684340 1 Li px - 17 2.633177 1 Li pz 10 -2.611553 1 Li s - 103 2.595942 6 Li px 105 2.550822 6 Li pz + 14 17.544507 1 Li s 102 -17.087716 6 Li s + 43 11.173112 3 H s 150 -10.503470 8 H s + 98 2.858157 6 Li s 149 2.744563 8 H s + 42 -2.638744 3 H s 15 2.418021 1 Li px + 17 2.370657 1 Li pz 103 2.297237 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.136220D-01 - MO Center= 2.9D-02, -1.3D-01, 3.0D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.111861D-01 + MO Center= 4.1D-02, -2.0D-01, 4.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.174966 5 Li s 127 12.225778 7 Li s - 102 -8.146415 6 Li s 14 -7.834533 1 Li s - 73 7.617020 5 Li s 131 7.623854 7 Li s - 33 -6.792823 2 H s 53 -6.785423 4 H s - 150 -6.693359 8 H s 43 -6.589570 3 H s + 69 11.605656 5 Li s 127 11.641422 7 Li s + 102 -8.664156 6 Li s 73 7.732407 5 Li s + 131 7.740549 7 Li s 14 -7.577761 1 Li s + 33 -6.816009 2 H s 53 -6.813075 4 H s + 150 -6.384431 8 H s 43 -5.832241 3 H s - Vector 59 Occ=0.000000D+00 E= 1.338778D-01 - MO Center= -1.6D-02, -2.7D-01, -1.6D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.318757D-01 + MO Center= -1.5D-02, -3.4D-01, -1.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -55.733650 6 Li s 14 55.312125 1 Li s - 10 12.140868 1 Li s 98 -12.135645 6 Li s - 15 6.179405 1 Li px 17 6.103063 1 Li pz - 103 6.089196 6 Li px 105 5.977120 6 Li pz - 6 -4.976945 1 Li s 94 4.971378 6 Li s + 102 -50.295591 6 Li s 14 49.993675 1 Li s + 10 11.327928 1 Li s 98 -11.308587 6 Li s + 15 5.678216 1 Li px 17 5.613065 1 Li pz + 103 5.581407 6 Li px 105 5.482260 6 Li pz + 6 -4.319188 1 Li s 94 4.313291 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.530916D-01 - MO Center= 5.9D-03, 3.3D-01, 1.2D-02, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.492681D-01 + MO Center= 8.3D-03, 3.2D-01, 1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.743682 1 Li s 131 -6.500745 7 Li s - 73 -6.425721 5 Li s 102 6.010152 6 Li s - 123 4.835095 7 Li s 65 4.806477 5 Li s - 126 -3.692770 7 Li pz 66 -3.611158 5 Li px - 68 3.606875 5 Li pz 124 3.573356 7 Li px + 14 5.798446 1 Li s 131 -5.542351 7 Li s + 73 -5.485625 5 Li s 102 5.101579 6 Li s + 123 3.945574 7 Li s 65 3.923113 5 Li s + 126 -3.227676 7 Li pz 66 -3.157027 5 Li px + 68 3.154835 5 Li pz 124 3.124776 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.846387D-01 - MO Center= -9.2D-03, -8.3D-01, -1.3D-02, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.843656D-01 + MO Center= -1.0D-02, -8.1D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.777916 6 Li s 73 -10.011610 5 Li s - 131 -10.044965 7 Li s 14 9.955939 1 Li s - 69 -7.816326 5 Li s 127 -7.844450 7 Li s - 98 5.894348 6 Li s 10 5.597959 1 Li s - 100 3.055863 6 Li py 12 2.916214 1 Li py + 102 9.228442 6 Li s 14 8.710212 1 Li s + 73 -8.648264 5 Li s 131 -8.687247 7 Li s + 69 -6.730208 5 Li s 127 -6.750307 7 Li s + 98 5.277245 6 Li s 10 5.071307 1 Li s + 100 2.846763 6 Li py 12 2.723192 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.971407D-01 - MO Center= 1.2D-02, 6.1D-01, 9.5D-03, r^2= 9.8D+00 + Vector 62 Occ=0.000000D+00 E= 1.945313D-01 + MO Center= 1.2D-02, 6.2D-01, 1.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.876159 5 Li dxy 145 -0.863557 7 Li dyz - 142 -0.848301 7 Li dxy 87 0.831587 5 Li dyz - 88 0.458082 5 Li dzz 141 -0.453645 7 Li dxx - 83 -0.417933 5 Li dxx 146 0.413979 7 Li dzz - 97 -0.345783 6 Li pz 7 -0.335975 1 Li px + 84 0.852178 5 Li dxy 145 -0.839358 7 Li dyz + 142 -0.825061 7 Li dxy 87 0.807987 5 Li dyz + 88 0.442239 5 Li dzz 141 -0.438037 7 Li dxx + 83 -0.402535 5 Li dxx 146 0.398932 7 Li dzz + 97 -0.307895 6 Li pz 7 -0.299187 1 Li px - Vector 63 Occ=0.000000D+00 E= 2.168711D-01 - MO Center= 2.8D-03, 3.8D-01, -2.1D-03, r^2= 1.2D+01 + Vector 63 Occ=0.000000D+00 E= 2.143863D-01 + MO Center= 4.8D-03, 3.9D-01, -1.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.193535 5 Li s 131 -6.207534 7 Li s - 33 -3.836809 2 H s 53 3.848751 4 H s - 32 -1.328475 2 H s 52 1.327364 4 H s - 65 -1.289459 5 Li s 67 1.293594 5 Li py - 125 -1.288776 7 Li py 123 1.278777 7 Li s + 73 4.685958 5 Li s 131 -4.701233 7 Li s + 53 3.482560 4 H s 33 -3.462818 2 H s + 67 0.988099 5 Li py 125 -0.982221 7 Li py + 65 -0.958781 5 Li s 123 0.947507 7 Li s + 32 -0.940724 2 H s 52 0.945019 4 H s - Vector 64 Occ=0.000000D+00 E= 2.211289D-01 - MO Center= -1.3D-02, -4.1D-01, -1.0D-02, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.193371D-01 + MO Center= -1.1D-02, -3.7D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.874380 1 Li px 97 0.867117 6 Li pz - 9 -0.717776 1 Li pz 95 -0.686231 6 Li px - 28 0.657744 1 Li dyz 25 -0.648238 1 Li dxy - 116 -0.588466 6 Li dyz 113 0.573559 6 Li dxy - 101 -0.505217 6 Li pz 99 0.495662 6 Li px + 7 0.741969 1 Li px 97 0.729970 6 Li pz + 9 -0.689702 1 Li pz 95 -0.667143 6 Li px + 28 0.640555 1 Li dyz 25 -0.626883 1 Li dxy + 116 -0.579226 6 Li dyz 113 0.569036 6 Li dxy + 146 0.479347 7 Li dzz 83 -0.476684 5 Li dxx - Vector 65 Occ=0.000000D+00 E= 2.214992D-01 - MO Center= -4.2D-02, -5.3D-01, -4.8D-02, r^2= 9.9D+00 + Vector 65 Occ=0.000000D+00 E= 2.207598D-01 + MO Center= -3.8D-02, -5.7D-01, -4.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.034607 6 Li s 14 9.970503 1 Li s - 42 3.197653 3 H s 149 -3.156019 8 H s - 98 2.358803 6 Li s 94 2.297972 6 Li s - 6 -2.201737 1 Li s 95 -1.897558 6 Li px - 10 -1.877194 1 Li s 97 -1.786997 6 Li pz + 102 -7.823028 6 Li s 14 7.770489 1 Li s + 42 3.256539 3 H s 149 -3.207110 8 H s + 98 2.336531 6 Li s 10 -1.956564 1 Li s + 94 1.664695 6 Li s 6 -1.561718 1 Li s + 95 -1.514268 6 Li px 97 -1.453542 6 Li pz - Vector 66 Occ=0.000000D+00 E= 2.406066D-01 - MO Center= 4.1D-02, 1.7D-01, 2.7D-02, r^2= 1.5D+01 + Vector 66 Occ=0.000000D+00 E= 2.385770D-01 + MO Center= 5.1D-03, -3.6D-01, -3.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -7.550514 5 Li s 102 7.498563 6 Li s - 131 -7.322228 7 Li s 14 7.116098 1 Li s - 65 4.497719 5 Li s 123 4.458920 7 Li s - 67 -3.449702 5 Li py 125 -3.381800 7 Li py - 52 -3.321520 4 H s 32 -3.257631 2 H s + 73 7.100040 5 Li s 131 -7.071455 7 Li s + 33 -4.484869 2 H s 53 4.505700 4 H s + 52 1.958478 4 H s 32 -1.892040 2 H s + 65 -1.512196 5 Li s 123 1.486152 7 Li s + 67 1.405342 5 Li py 127 1.410635 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.418775D-01 - MO Center= -5.8D-03, -3.0D-01, 9.6D-03, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.429917D-01 + MO Center= 2.9D-02, 9.4D-02, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.287150 7 Li s 73 8.964614 5 Li s - 33 -4.556225 2 H s 53 4.514582 4 H s - 32 -2.304073 2 H s 52 2.210772 4 H s - 123 2.027488 7 Li s 65 -1.846050 5 Li s - 125 -1.837887 7 Li py 67 1.720242 5 Li py + 131 -5.367649 7 Li s 102 5.275864 6 Li s + 73 -5.214684 5 Li s 14 5.081582 1 Li s + 32 -4.163757 2 H s 52 -4.120125 4 H s + 125 -3.106647 7 Li py 67 -3.084203 5 Li py + 123 3.087571 7 Li s 65 3.047621 5 Li s - Vector 68 Occ=0.000000D+00 E= 2.509764D-01 - MO Center= -8.6D-04, -3.9D-01, 3.3D-03, r^2= 1.4D+01 + Vector 68 Occ=0.000000D+00 E= 2.506358D-01 + MO Center= -5.7D-03, -2.6D-01, 1.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.375429 1 Li s 69 9.126199 5 Li s - 127 9.133781 7 Li s 131 -8.897093 7 Li s - 73 -8.824810 5 Li s 102 8.206048 6 Li s - 10 -7.980699 1 Li s 98 -7.999760 6 Li s - 32 4.999833 2 H s 52 4.980659 4 H s + 14 9.245018 1 Li s 131 -9.100208 7 Li s + 73 -8.994177 5 Li s 102 8.654180 6 Li s + 69 8.090725 5 Li s 127 8.090162 7 Li s + 10 -6.811232 1 Li s 98 -6.812819 6 Li s + 43 -4.430601 3 H s 123 4.445728 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.661920D-01 - MO Center= -1.4D-02, -9.6D-01, -1.8D-02, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.674012D-01 + MO Center= -1.5D-02, -8.9D-01, -1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.239837 1 Li s 102 -37.388821 6 Li s - 94 9.708987 6 Li s 6 -9.634265 1 Li s - 7 -6.574289 1 Li px 95 -6.548161 6 Li px - 9 -6.484125 1 Li pz 97 -6.420739 6 Li pz - 15 3.966890 1 Li px 17 3.915497 1 Li pz + 14 34.355469 1 Li s 102 -34.445976 6 Li s + 6 -8.741704 1 Li s 94 8.767877 6 Li s + 7 -6.382830 1 Li px 95 -6.333855 6 Li px + 9 -6.294449 1 Li pz 97 -6.209725 6 Li pz + 15 3.726698 1 Li px 17 3.682115 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.768545D-01 - MO Center= 1.8D-02, 7.1D-01, 5.0D-03, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.739094D-01 + MO Center= 2.4D-02, 8.2D-01, 5.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.730790 5 Li s 131 -10.740544 7 Li s - 69 4.740202 5 Li s 127 -4.535302 7 Li s - 72 1.896178 5 Li pz 70 -1.848376 5 Li px - 130 1.844856 7 Li pz 128 -1.833129 7 Li px - 52 -1.715698 4 H s 32 1.663954 2 H s + 73 7.642605 5 Li s 131 -7.642912 7 Li s + 69 4.775057 5 Li s 127 -4.439369 7 Li s + 72 1.862459 5 Li pz 70 -1.827566 5 Li px + 130 1.799379 7 Li pz 128 -1.773886 7 Li px + 33 -1.710612 2 H s 53 1.573398 4 H s - Vector 71 Occ=0.000000D+00 E= 2.782584D-01 - MO Center= -1.1D-02, 3.8D-02, -2.1D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.746812D-01 + MO Center= -1.6D-02, 5.1D-02, 1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 8.340325 7 Li s 69 8.202793 5 Li s - 10 -3.732389 1 Li s 98 -3.572617 6 Li s - 43 -3.348605 3 H s 150 -3.126076 8 H s - 53 -2.776423 4 H s 33 -2.749974 2 H s - 65 1.919511 5 Li s 123 1.902355 7 Li s + 127 7.782893 7 Li s 69 7.554333 5 Li s + 10 -3.518297 1 Li s 98 -3.399372 6 Li s + 43 -3.231500 3 H s 150 -3.032356 8 H s + 53 -2.426269 4 H s 33 -2.346729 2 H s + 130 -1.494659 7 Li pz 128 1.421181 7 Li px - Vector 72 Occ=0.000000D+00 E= 2.858375D-01 - MO Center= 2.3D-03, -5.2D-01, -1.6D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.853344D-01 + MO Center= -5.5D-03, -5.4D-01, -9.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.106174 1 Li dxx 29 -1.104639 1 Li dzz - 112 1.081548 6 Li dxx 117 -1.082190 6 Li dzz - 9 -0.486470 1 Li pz 7 0.471208 1 Li px - 130 0.471939 7 Li pz 70 -0.465001 5 Li px - 131 -0.447479 7 Li s 73 0.424829 5 Li s + 24 1.075788 1 Li dxx 29 -1.074747 1 Li dzz + 112 1.074841 6 Li dxx 117 -1.076668 6 Li dzz + 130 0.448335 7 Li pz 70 -0.438752 5 Li px + 9 -0.420949 1 Li pz 7 0.403017 1 Li px + 97 0.391190 6 Li pz 72 -0.374172 5 Li pz - Vector 73 Occ=0.000000D+00 E= 3.019491D-01 - MO Center= -1.9D-02, 1.2D-01, -5.5D-03, r^2= 1.3D+01 + Vector 73 Occ=0.000000D+00 E= 2.985288D-01 + MO Center= -1.0D-02, 1.5D-01, -3.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.772409 1 Li s 131 -6.253838 7 Li s - 73 -6.056174 5 Li s 102 5.225276 6 Li s - 123 4.143491 7 Li s 65 4.076001 5 Li s - 96 -3.380526 6 Li py 8 -3.351337 1 Li py - 126 -2.969918 7 Li pz 127 2.929501 7 Li s + 14 6.634965 1 Li s 131 -6.260220 7 Li s + 73 -6.189739 5 Li s 102 5.433413 6 Li s + 123 4.253555 7 Li s 65 4.221654 5 Li s + 96 -3.448452 6 Li py 8 -3.414039 1 Li py + 126 -3.232062 7 Li pz 66 -3.149310 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.037978D-01 - MO Center= 8.9D-03, 1.6D-01, -4.9D-03, r^2= 1.6D+01 + Vector 74 Occ=0.000000D+00 E= 3.126479D-01 + MO Center= 1.8D-02, 2.1D-01, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.194505 5 Li s 131 -14.171599 7 Li s - 67 3.969672 5 Li py 125 -3.929736 7 Li py - 65 -3.694804 5 Li s 123 3.621786 7 Li s - 97 -3.420935 6 Li pz 66 3.369845 5 Li px - 126 -3.371700 7 Li pz 9 -3.340960 1 Li pz + 102 -19.536449 6 Li s 14 19.022950 1 Li s + 94 4.053105 6 Li s 6 -3.833800 1 Li s + 95 -3.317715 6 Li px 97 -3.269458 6 Li pz + 7 -3.240692 1 Li px 9 -3.202566 1 Li pz + 43 -3.110554 3 H s 150 3.014912 8 H s - Vector 75 Occ=0.000000D+00 E= 3.155272D-01 - MO Center= 2.4D-02, 2.0D-01, 2.6D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.164065D-01 + MO Center= 7.6D-03, 4.7D-02, -3.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.250976 6 Li s 14 17.607887 1 Li s - 94 3.978562 6 Li s 6 -3.685917 1 Li s - 95 -3.084220 6 Li px 43 -3.044970 3 H s - 97 -3.028108 6 Li pz 7 -2.978540 1 Li px - 9 -2.933012 1 Li pz 150 2.931977 8 H s + 73 13.557936 5 Li s 131 -13.612180 7 Li s + 67 3.338188 5 Li py 97 -3.321254 6 Li pz + 125 -3.330400 7 Li py 9 -3.277667 1 Li pz + 95 3.259643 6 Li px 7 3.210005 1 Li px + 66 2.975673 5 Li px 126 -2.987137 7 Li pz - Vector 76 Occ=0.000000D+00 E= 3.367227D-01 - MO Center= -6.8D-03, -5.7D-02, -5.5D-03, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.343979D-01 + MO Center= -1.8D-02, -4.9D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.028693 6 Li s 98 -9.854858 6 Li s - 14 -9.556908 1 Li s 10 9.481103 1 Li s - 149 3.898742 8 H s 42 -3.395508 3 H s - 96 -2.036833 6 Li py 6 1.970411 1 Li s - 11 1.954247 1 Li px 13 1.926030 1 Li pz + 102 -10.473961 6 Li s 14 10.190227 1 Li s + 98 8.659062 6 Li s 10 -8.272921 1 Li s + 149 -3.930236 8 H s 42 3.604416 3 H s + 6 -1.894684 1 Li s 113 -1.699451 6 Li dxy + 25 -1.674451 1 Li dxy 116 -1.674787 6 Li dyz - Vector 77 Occ=0.000000D+00 E= 3.496761D-01 - MO Center= 1.4D-02, 7.1D-01, 7.0D-03, r^2= 1.1D+01 + Vector 77 Occ=0.000000D+00 E= 3.443085D-01 + MO Center= 3.3D-02, 6.6D-01, 2.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.922793 7 Li s 69 6.841827 5 Li s - 43 -5.750926 3 H s 14 5.711550 1 Li s - 150 -5.471948 8 H s 131 -4.990381 7 Li s - 73 -4.906384 5 Li s 10 -4.542687 1 Li s - 102 4.388919 6 Li s 98 -3.047133 6 Li s + 127 6.893886 7 Li s 69 6.802093 5 Li s + 43 -6.025647 3 H s 150 -5.752902 8 H s + 10 -4.119366 1 Li s 14 3.512633 1 Li s + 52 2.870784 4 H s 131 -2.836476 7 Li s + 32 2.814843 2 H s 73 -2.687997 5 Li s - Vector 78 Occ=0.000000D+00 E= 3.573191D-01 - MO Center= -1.7D-02, 7.6D-01, -2.8D-02, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.579990D-01 + MO Center= -7.0D-03, 6.2D-01, 2.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.444157 2 H s 52 -6.416661 4 H s - 67 -3.565945 5 Li py 125 3.512115 7 Li py - 123 -2.849509 7 Li s 65 2.797712 5 Li s - 73 -2.464762 5 Li s 131 2.284189 7 Li s - 145 -1.307067 7 Li dyz 84 1.292368 5 Li dxy + 32 5.880444 2 H s 52 -5.854800 4 H s + 73 -5.250193 5 Li s 131 5.243988 7 Li s + 67 -3.445892 5 Li py 125 3.455274 7 Li py + 65 3.414774 5 Li s 123 -3.428331 7 Li s + 69 2.588056 5 Li s 127 -2.513507 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.601965D-01 - MO Center= -1.0D-02, 4.3D-01, 2.3D-02, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.613280D-01 + MO Center= 4.2D-03, 5.0D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.242029 6 Li s 14 7.928206 1 Li s - 73 -7.747331 5 Li s 131 -7.644240 7 Li s - 127 -6.212449 7 Li s 69 -6.144193 5 Li s - 43 5.234015 3 H s 150 4.735050 8 H s - 42 4.588654 3 H s 149 4.397895 8 H s + 102 8.864773 6 Li s 14 8.805090 1 Li s + 73 -8.524193 5 Li s 131 -8.427469 7 Li s + 42 4.148538 3 H s 149 3.999938 8 H s + 127 -3.861313 7 Li s 69 -3.817735 5 Li s + 43 3.378199 3 H s 67 -3.305245 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.622540D-01 - MO Center= -8.7D-03, -4.0D-01, 2.1D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.684516D-01 + MO Center= -7.5D-02, -8.2D-02, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.679906 6 Li pz 9 -2.616526 1 Li pz - 7 2.582387 1 Li px 95 -2.564291 6 Li px - 124 -1.870302 7 Li px 66 1.686163 5 Li px - 13 1.671780 1 Li pz 11 -1.655741 1 Li px - 68 1.660452 5 Li pz 101 -1.649085 6 Li pz + 73 7.452373 5 Li s 131 -7.433997 7 Li s + 69 -3.832595 5 Li s 127 3.803978 7 Li s + 65 -2.213395 5 Li s 123 2.223227 7 Li s + 68 -1.884880 5 Li pz 124 1.873094 7 Li px + 126 -1.454392 7 Li pz 66 1.445119 5 Li px - Vector 81 Occ=0.000000D+00 E= 3.720398D-01 - MO Center= 7.6D-03, -5.5D-01, -1.3D-03, r^2= 1.3D+01 + Vector 81 Occ=0.000000D+00 E= 3.699255D-01 + MO Center= 7.3D-02, -4.6D-01, 6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.578489 6 Li s 14 11.211323 1 Li s - 8 -3.805903 1 Li py 96 3.796731 6 Li py - 12 2.233365 1 Li py 124 -2.202921 7 Li px - 66 -2.143269 5 Li px 100 -2.111932 6 Li py - 103 2.092715 6 Li px 68 -2.078364 5 Li pz + 9 -1.921249 1 Li pz 7 1.905749 1 Li px + 97 1.740878 6 Li pz 95 -1.686526 6 Li px + 131 -1.583144 7 Li s 101 -1.572487 6 Li pz + 99 1.521373 6 Li px 73 1.468710 5 Li s + 66 1.455993 5 Li px 126 -1.436215 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.725733D-01 - MO Center= 2.0D-02, -3.6D-01, -1.4D-05, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.831955D-01 + MO Center= 3.8D-02, -5.1D-01, 3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.107121 5 Li s 131 -8.132995 7 Li s - 69 -4.638764 5 Li s 127 4.525821 7 Li s - 65 -3.029648 5 Li s 123 3.019710 7 Li s - 126 -1.883796 7 Li pz 68 -1.780576 5 Li pz - 66 1.729503 5 Li px 124 1.574396 7 Li px + 102 -12.374320 6 Li s 14 11.291414 1 Li s + 96 3.016075 6 Li py 8 -2.865936 1 Li py + 103 2.094232 6 Li px 105 2.067483 6 Li pz + 12 1.990505 1 Li py 15 1.951615 1 Li px + 17 1.935529 1 Li pz 100 -1.876238 6 Li py - Vector 83 Occ=0.000000D+00 E= 3.935795D-01 - MO Center= -1.1D-02, -1.0D-01, -1.4D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.868230D-01 + MO Center= -4.9D-02, -2.9D-02, -4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.036352 6 Li s 14 6.911255 1 Li s - 73 -6.640857 5 Li s 131 -6.604547 7 Li s - 98 -4.430080 6 Li s 10 -4.179988 1 Li s - 69 3.078300 5 Li s 127 3.081064 7 Li s - 94 -2.872652 6 Li s 6 -2.785170 1 Li s + 14 8.350882 1 Li s 73 -7.313717 5 Li s + 131 -7.279060 7 Li s 102 7.016181 6 Li s + 98 -3.639337 6 Li s 10 -3.389395 1 Li s + 94 -2.512954 6 Li s 6 -2.411100 1 Li s + 32 -1.799677 2 H s 52 -1.724192 4 H s - Vector 84 Occ=0.000000D+00 E= 4.050270D-01 - MO Center= -3.1D-02, -6.7D-01, -8.7D-03, r^2= 1.0D+01 + Vector 84 Occ=0.000000D+00 E= 4.045737D-01 + MO Center= -1.1D-01, -6.3D-01, 5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.182080 2 H s 53 5.115271 4 H s - 14 4.910321 1 Li s 73 -4.404756 5 Li s - 131 -4.280008 7 Li s 102 3.684952 6 Li s - 32 -3.379341 2 H s 52 -3.132035 4 H s - 42 2.294595 3 H s 149 2.095625 8 H s + 33 4.956639 2 H s 53 4.480170 4 H s + 32 -3.510710 2 H s 14 3.380738 1 Li s + 73 -2.646592 5 Li s 42 2.445792 3 H s + 98 -1.931616 6 Li s 52 -1.919449 4 H s + 149 1.865265 8 H s 131 -1.778022 7 Li s - Vector 85 Occ=0.000000D+00 E= 4.112672D-01 - MO Center= 5.1D-03, -3.0D-01, -2.4D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.054481D-01 + MO Center= 7.7D-02, -3.9D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -7.341750 4 H s 32 7.211100 2 H s - 131 -5.854251 7 Li s 73 5.665991 5 Li s - 53 2.433579 4 H s 7 2.328851 1 Li px - 9 -2.335762 1 Li pz 69 -2.324485 5 Li s - 97 -2.325398 6 Li pz 95 2.272055 6 Li px + 52 -7.524220 4 H s 32 6.875069 2 H s + 131 -4.530871 7 Li s 73 3.994699 5 Li s + 53 2.822720 4 H s 97 -2.470790 6 Li pz + 7 2.454969 1 Li px 9 -2.345626 1 Li pz + 95 2.283337 6 Li px 33 -1.751702 2 H s - Vector 86 Occ=0.000000D+00 E= 4.144865D-01 - MO Center= -3.0D-03, -4.4D-01, -4.3D-03, r^2= 9.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.073155D-01 + MO Center= 1.5D-03, -4.8D-01, 7.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.992902 6 Li s 14 11.721534 1 Li s - 10 10.592781 1 Li s 98 -10.538149 6 Li s - 11 2.394148 1 Li px 13 2.371001 1 Li pz - 99 2.347519 6 Li px 101 2.302756 6 Li pz - 112 1.829855 6 Li dxx 117 1.826766 6 Li dzz + 10 10.393960 1 Li s 98 -10.238393 6 Li s + 102 -8.501078 6 Li s 14 7.788815 1 Li s + 11 2.535941 1 Li px 13 2.525309 1 Li pz + 99 2.352649 6 Li px 101 2.317223 6 Li pz + 94 -2.184795 6 Li s 8 2.019870 1 Li py - Vector 87 Occ=0.000000D+00 E= 4.217183D-01 - MO Center= 1.8D-02, 3.6D-01, -9.7D-03, r^2= 9.7D+00 + Vector 87 Occ=0.000000D+00 E= 4.193262D-01 + MO Center= 2.1D-02, 4.8D-01, -1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.860706 5 Li px 68 1.814956 5 Li pz - 124 -1.808226 7 Li px 126 -1.795571 7 Li pz - 28 -1.333626 1 Li dyz 25 1.308900 1 Li dxy - 116 1.298902 6 Li dyz 113 -1.284129 6 Li dxy - 87 -1.251815 5 Li dyz 142 1.253040 7 Li dxy + 66 1.873395 5 Li px 68 1.837939 5 Li pz + 124 -1.835716 7 Li px 126 -1.804655 7 Li pz + 28 -1.402201 1 Li dyz 25 1.375495 1 Li dxy + 116 1.375888 6 Li dyz 113 -1.366175 6 Li dxy + 97 1.305113 6 Li pz 9 -1.282663 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.338215D-01 - MO Center= -1.9D-04, -3.8D-02, -1.0D-02, r^2= 9.1D+00 + Vector 88 Occ=0.000000D+00 E= 4.261115D-01 + MO Center= 2.6D-02, -1.4D-01, -3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.001957 2 H s 52 -4.011884 4 H s - 33 3.088130 2 H s 53 -3.054170 4 H s - 67 -2.701855 5 Li py 125 2.665899 7 Li py - 131 2.444014 7 Li s 73 -2.428393 5 Li s - 86 2.106138 5 Li dyy 144 -2.081399 7 Li dyy + 52 -3.732137 4 H s 32 3.665382 2 H s + 33 3.067265 2 H s 53 -2.968078 4 H s + 67 -2.627156 5 Li py 125 2.526665 7 Li py + 86 2.196427 5 Li dyy 144 -2.097429 7 Li dyy + 131 1.772294 7 Li s 73 -1.573725 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.363798D-01 - MO Center= 7.7D-02, 2.2D-01, 1.1D-01, r^2= 9.3D+00 + Vector 89 Occ=0.000000D+00 E= 4.270489D-01 + MO Center= 1.5D-02, 1.2D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -5.430272 8 H s 42 5.159442 3 H s - 10 3.268014 1 Li s 66 2.072883 5 Li px - 126 2.070497 7 Li pz 124 1.854292 7 Li px - 68 1.789067 5 Li pz 150 1.785185 8 H s - 127 -1.736514 7 Li s 69 -1.719965 5 Li s + 127 10.417009 7 Li s 69 10.312122 5 Li s + 10 -6.333463 1 Li s 98 -6.219025 6 Li s + 43 -5.483352 3 H s 150 -5.328688 8 H s + 14 3.006821 1 Li s 73 -2.870054 5 Li s + 131 -2.798290 7 Li s 65 2.602179 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.403639D-01 - MO Center= -8.2D-02, 2.8D-01, -6.5D-02, r^2= 9.8D+00 + Vector 90 Occ=0.000000D+00 E= 4.323629D-01 + MO Center= -6.0D-02, -2.2D-04, -2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.993709 7 Li s 69 9.934422 5 Li s - 98 -5.959839 6 Li s 10 -5.326761 1 Li s - 43 -5.214469 3 H s 150 -4.807037 8 H s - 65 2.214897 5 Li s 123 2.208421 7 Li s - 130 -2.111040 7 Li pz 70 -2.062217 5 Li px + 149 -4.899591 8 H s 42 4.790519 3 H s + 124 1.989538 7 Li px 68 1.924376 5 Li pz + 126 1.854594 7 Li pz 66 1.844666 5 Li px + 102 1.826255 6 Li s 14 -1.815028 1 Li s + 146 -1.261547 7 Li dzz 83 -1.237526 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.594107D-01 - MO Center= -1.2D-02, -2.5D-01, -1.2D-02, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.570188D-01 + MO Center= -3.3D-02, -5.1D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.916212 6 Li s 14 3.831502 1 Li s - 73 -3.827362 5 Li s 131 -3.803935 7 Li s - 42 2.871220 3 H s 149 2.592495 8 H s - 10 -2.464734 1 Li s 33 2.428327 2 H s - 53 2.415117 4 H s 98 -2.320467 6 Li s + 9 -3.489873 1 Li pz 7 3.450351 1 Li px + 97 3.414102 6 Li pz 95 -3.366322 6 Li px + 116 2.230762 6 Li dyz 28 -2.179314 1 Li dyz + 113 -2.165801 6 Li dxy 25 2.140378 1 Li dxy + 24 1.702213 1 Li dxx 29 -1.710692 1 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.667215D-01 - MO Center= -5.2D-02, -4.2D-01, -5.8D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.601674D-01 + MO Center= -5.7D-03, -1.0D-01, -8.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.735565 1 Li pz 7 3.689035 1 Li px - 97 3.539382 6 Li pz 95 -3.470810 6 Li px - 25 2.322701 1 Li dxy 28 -2.321145 1 Li dyz - 116 2.292098 6 Li dyz 113 -2.229069 6 Li dxy - 66 1.830430 5 Li px 24 1.802951 1 Li dxx + 42 3.280346 3 H s 14 3.201335 1 Li s + 73 -3.199823 5 Li s 102 3.212670 6 Li s + 131 -3.149270 7 Li s 149 3.053970 8 H s + 10 -2.550340 1 Li s 98 -2.468252 6 Li s + 66 2.257291 5 Li px 124 -2.257362 7 Li px - Vector 93 Occ=0.000000D+00 E= 4.797507D-01 - MO Center= 4.2D-02, -2.9D-01, 3.5D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.729189D-01 + MO Center= 1.4D-02, -3.3D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.921282 7 Li s 73 3.894010 5 Li s - 67 -3.075655 5 Li py 69 -3.085883 5 Li s - 125 3.055580 7 Li py 127 3.070184 7 Li s - 97 2.542794 6 Li pz 95 -2.488807 6 Li px - 116 2.256205 6 Li dyz 9 2.142507 1 Li pz + 131 -4.293361 7 Li s 73 4.264131 5 Li s + 67 -3.004979 5 Li py 125 2.983672 7 Li py + 69 -2.813579 5 Li s 127 2.814478 7 Li s + 97 2.112459 6 Li pz 33 -2.092702 2 H s + 53 2.101421 4 H s 95 -2.079711 6 Li px - Vector 94 Occ=0.000000D+00 E= 4.829223D-01 - MO Center= -3.0D-02, -3.6D-02, -1.7D-02, r^2= 1.0D+01 + Vector 94 Occ=0.000000D+00 E= 4.783892D-01 + MO Center= -1.2D-02, -2.1D-01, -8.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.179123 1 Li py 96 -4.177151 6 Li py - 43 4.036762 3 H s 150 -3.860703 8 H s - 98 3.803388 6 Li s 10 -3.471927 1 Li s - 102 3.437560 6 Li s 14 -3.326185 1 Li s - 115 -2.451358 6 Li dyy 27 2.368291 1 Li dyy + 42 4.867675 3 H s 149 4.652720 8 H s + 32 4.290568 2 H s 52 4.282130 4 H s + 33 -3.588234 2 H s 53 -3.573780 4 H s + 102 -2.046757 6 Li s 125 -2.029373 7 Li py + 67 -2.000278 5 Li py 14 -1.878207 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.872975D-01 - MO Center= 9.4D-03, 2.8D-03, 1.7D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.827852D-01 + MO Center= -5.2D-03, -1.4D-01, -3.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 5.744236 3 H s 149 5.618170 8 H s - 32 3.772854 2 H s 52 3.759582 4 H s - 33 -3.227319 2 H s 53 -3.213703 4 H s - 125 -2.430974 7 Li py 67 -2.402648 5 Li py - 87 -2.085401 5 Li dyz 142 -2.079887 7 Li dxy + 96 -4.095069 6 Li py 8 4.071698 1 Li py + 43 3.947271 3 H s 150 -3.775903 8 H s + 98 3.417952 6 Li s 14 -3.388585 1 Li s + 102 3.353961 6 Li s 10 -3.094264 1 Li s + 115 -2.502430 6 Li dyy 27 2.353989 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.434091D-01 - MO Center= 2.9D-02, 3.2D-01, 3.1D-02, r^2= 8.3D+00 + Vector 96 Occ=0.000000D+00 E= 5.421019D-01 + MO Center= 3.9D-02, 1.6D-01, 4.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -4.794066 3 H s 149 4.686026 8 H s - 94 -4.541658 6 Li s 6 4.397713 1 Li s - 150 -3.619349 8 H s 43 3.589569 3 H s - 14 3.356034 1 Li s 95 3.172096 6 Li px - 97 3.122564 6 Li pz 7 3.006158 1 Li px + 102 6.554622 6 Li s 73 -6.217791 5 Li s + 131 -6.230071 7 Li s 14 5.854571 1 Li s + 96 -4.419273 6 Li py 8 -4.233212 1 Li py + 126 -4.168412 7 Li pz 66 -4.078436 5 Li px + 68 3.993680 5 Li pz 67 -3.962921 5 Li py + + Vector 97 Occ=0.000000D+00 E= 5.489308D-01 + MO Center= -2.2D-02, 2.3D-01, -1.9D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 5.261354 8 H s 6 5.209090 1 Li s + 42 -5.062502 3 H s 94 -4.945751 6 Li s + 7 4.286674 1 Li px 9 4.227541 1 Li pz + 95 4.029992 6 Li px 43 3.998323 3 H s + 97 3.966336 6 Li pz 150 -3.618488 8 H s + + Vector 98 Occ=0.000000D+00 E= 6.093222D-01 + MO Center= -1.9D-02, -3.3D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.505666 1 Li s 102 -26.122305 6 Li s + 7 -6.191831 1 Li px 9 -6.103692 1 Li pz + 95 -5.958989 6 Li px 6 -5.915073 1 Li s + 94 5.847214 6 Li s 97 -5.844699 6 Li pz + 98 -3.287272 6 Li s 10 3.249266 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.369098D-01 + MO Center= 7.9D-03, 5.0D-01, 9.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.777555 7 Li s 73 12.656713 5 Li s + 126 -4.314501 7 Li pz 66 4.197108 5 Li px + 68 -4.118853 5 Li pz 124 4.085404 7 Li px + 67 3.965228 5 Li py 125 -3.943547 7 Li py + 143 -2.913694 7 Li dxz 85 2.885803 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.608499D-01 + MO Center= 1.7D-02, 2.6D-01, 1.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.759497 6 Li s 73 -6.176410 5 Li s + 131 -6.074872 7 Li s 14 5.834571 1 Li s + 65 4.398944 5 Li s 123 4.415709 7 Li s + 42 -3.169817 3 H s 149 -3.106439 8 H s + 32 2.846590 2 H s 52 2.812213 4 H s + + Vector 101 Occ=0.000000D+00 E= 8.409852D-01 + MO Center= 2.1D-02, 5.9D-01, 1.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.543616 4 H s 32 2.528161 2 H s + 67 -1.998494 5 Li py 125 1.989724 7 Li py + 73 -1.591695 5 Li s 131 1.586027 7 Li s + 86 1.466184 5 Li dyy 144 -1.456636 7 Li dyy + 33 -1.252614 2 H s 53 1.256181 4 H s + + Vector 102 Occ=0.000000D+00 E= 8.628840D-01 + MO Center= 7.5D-03, -5.8D-01, 4.3D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.484697 2 H s 52 -4.496314 4 H s + 67 -1.154175 5 Li py 125 1.148001 7 Li py + 33 -0.976815 2 H s 53 0.979165 4 H s + 112 -0.882767 6 Li dxx 127 -0.871177 7 Li s + 117 0.866724 6 Li dzz 69 0.849253 5 Li s + + Vector 103 Occ=0.000000D+00 E= 8.650542D-01 + MO Center= 1.1D-02, -6.3D-01, -2.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.147936 6 Li s 14 -2.956356 1 Li s + 10 2.713554 1 Li s 98 -2.686768 6 Li s + 150 1.472525 8 H s 43 -1.419754 3 H s + 94 1.319419 6 Li s 115 -1.294026 6 Li dyy + 96 -1.257736 6 Li py 8 1.210770 1 Li py + + Vector 104 Occ=0.000000D+00 E= 8.670938D-01 + MO Center= -3.5D-02, -9.7D-02, -4.0D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.096971 6 Li pz 9 -1.081500 1 Li pz + 7 1.069190 1 Li px 95 -1.074368 6 Li px + 24 0.863099 1 Li dxx 29 -0.847006 1 Li dzz + 112 0.793659 6 Li dxx 117 -0.788952 6 Li dzz + 116 0.632916 6 Li dyz 68 0.601077 5 Li pz + + Vector 105 Occ=0.000000D+00 E= 8.766577D-01 + MO Center= -6.5D-03, -2.2D-02, -1.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -3.370918 5 Li s 127 -3.381619 7 Li s + 6 3.151285 1 Li s 94 3.050468 6 Li s + 42 2.607173 3 H s 102 2.530906 6 Li s + 149 2.450078 8 H s 73 -2.132499 5 Li s + 131 -2.133660 7 Li s 98 2.121877 6 Li s + + Vector 106 Occ=0.000000D+00 E= 9.209640D-01 + MO Center= 8.9D-03, 4.2D-01, 1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.737939 1 Li dzz 9 -0.733771 1 Li pz + 24 0.736687 1 Li dxx 7 0.725856 1 Li px + 117 -0.724667 6 Li dzz 112 0.718845 6 Li dxx + 97 0.696669 6 Li pz 95 -0.679641 6 Li px + 49 0.605725 3 H pz 156 -0.607677 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.681881D-01 + MO Center= 1.4D-02, 7.3D-01, 2.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.986094 6 Li s 73 -2.625954 5 Li s + 131 -2.617557 7 Li s 14 2.357672 1 Li s + 6 1.979118 1 Li s 43 -1.937909 3 H s + 150 -1.886429 8 H s 94 1.851975 6 Li s + 149 1.824356 8 H s 42 1.544493 3 H s + + Vector 108 Occ=0.000000D+00 E= 9.799874D-01 + MO Center= -1.3D-03, -1.5D-02, -4.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.941408 4 H s 32 3.904122 2 H s + 123 -2.177330 7 Li s 65 2.161876 5 Li s + 53 1.591406 4 H s 33 -1.532420 2 H s + 143 1.277944 7 Li dxz 85 -1.263553 5 Li dxz + 67 -1.045178 5 Li py 125 1.026872 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.937145D-01 + MO Center= -4.4D-03, -3.8D-01, -8.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.855203 5 Li s 127 -2.848423 7 Li s + 6 2.635215 1 Li s 94 2.506641 6 Li s + 33 1.545828 2 H s 53 1.533857 4 H s + 43 1.242212 3 H s 115 -1.124323 6 Li dyy + 150 1.074243 8 H s 98 1.052153 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.022560D+00 + MO Center= 2.1D-02, 9.2D-01, 2.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.105211 1 Li s 102 -15.055696 6 Li s + 42 3.613516 3 H s 149 -3.468328 8 H s + 96 2.186233 6 Li py 7 -2.151891 1 Li px + 9 -2.123595 1 Li pz 95 -2.097039 6 Li px + 97 -2.051403 6 Li pz 8 -1.956914 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.083774D+00 + MO Center= -9.9D-03, -4.7D-01, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.772211 5 Li s 123 2.768432 7 Li s + 108 -1.123245 6 Li dxz 20 -1.108184 1 Li dxz + 83 -1.021398 5 Li dxx 146 -1.020992 7 Li dzz + 88 -0.992960 5 Li dzz 141 -0.997153 7 Li dxx + 26 0.973535 1 Li dxz 114 0.967665 6 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.099235D+00 + MO Center= -7.9D-03, -1.1D-01, -9.1D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.079436 5 Li s 123 -4.075632 7 Li s + 32 3.977172 2 H s 52 3.968412 4 H s + 42 2.319251 3 H s 149 2.300684 8 H s + 127 2.194569 7 Li s 69 2.180355 5 Li s + 10 -1.687167 1 Li s 98 -1.652220 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.145485D+00 + MO Center= -1.9D-02, -3.3D-01, 1.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.739945 1 Li dyz 110 0.722822 6 Li dyz + 19 0.718992 1 Li dxy 107 -0.719285 6 Li dxy + 136 -0.610704 7 Li dxy 81 0.577804 5 Li dyz + 139 -0.576133 7 Li dyz 78 0.568888 5 Li dxy + 28 0.547033 1 Li dyz 113 0.541163 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.153979D+00 + MO Center= 2.9D-02, 3.0D-01, -8.0D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.067208 6 Li s 14 3.974891 1 Li s + 6 2.437899 1 Li s 94 -2.343754 6 Li s + 10 2.010189 1 Li s 98 -1.958948 6 Li s + 41 1.368622 3 H s 148 -1.351403 8 H s + 27 -1.061986 1 Li dyy 115 1.050533 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.182508D+00 + MO Center= 4.8D-02, 6.5D-02, 1.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.765200 1 Li s 94 3.566603 6 Li s + 14 -3.266424 1 Li s 73 3.161377 5 Li s + 131 2.984454 7 Li s 102 -2.967390 6 Li s + 98 2.439362 6 Li s 10 2.178086 1 Li s + 149 -1.558456 8 H s 33 -1.499666 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.187010D+00 + MO Center= -2.3D-02, 6.1D-02, -2.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.285644 7 Li s 65 5.212365 5 Li s + 127 -2.413058 7 Li s 69 2.336859 5 Li s + 131 2.190574 7 Li s 73 -1.945506 5 Li s + 141 1.596040 7 Li dxx 83 -1.559555 5 Li dxx + 88 -1.563834 5 Li dzz 146 1.556652 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.192374D+00 + MO Center= -1.6D-02, 7.4D-01, -1.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.558879 8 H s 41 2.505785 3 H s + 102 1.523980 6 Li s 10 -1.397257 1 Li s + 43 1.307746 3 H s 150 -1.244186 8 H s + 94 -1.234439 6 Li s 42 1.206201 3 H s + 47 1.090749 3 H px 49 1.077423 3 H pz + + Vector 118 Occ=0.000000D+00 E= 1.212945D+00 + MO Center= -2.8D-04, 4.3D-01, 7.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.188093 7 Li s 73 2.152162 5 Li s + 126 -1.490995 7 Li pz 66 1.456448 5 Li px + 68 -1.454925 5 Li pz 124 1.433800 7 Li px + 33 1.385384 2 H s 53 -1.385617 4 H s + 143 -1.216491 7 Li dxz 85 1.209755 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.237592D+00 + MO Center= 9.9D-03, -1.5D-01, 4.5D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.218539 6 Li pz 7 1.193022 1 Li px + 116 1.171215 6 Li dyz 9 -1.143415 1 Li pz + 95 -1.146963 6 Li px 25 1.102958 1 Li dxy + 113 -1.086430 6 Li dxy 28 -1.040438 1 Li dyz + 142 0.905770 7 Li dxy 87 -0.896806 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.243235D+00 + MO Center= -1.8D-02, -8.6D-01, -1.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.566721 6 Li s 6 4.517068 1 Li s + 10 3.720886 1 Li s 98 -3.589973 6 Li s + 14 -2.716565 1 Li s 102 2.668792 6 Li s + 96 -1.488415 6 Li py 8 1.428485 1 Li py + 113 1.288801 6 Li dxy 28 1.271337 1 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.248594D+00 + MO Center= 2.3D-02, 7.1D-01, 2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.949755 5 Li s 127 5.968674 7 Li s + 98 -3.645263 6 Li s 65 3.609407 5 Li s + 123 3.622160 7 Li s 43 -3.580124 3 H s + 150 -3.480741 8 H s 10 -3.452581 1 Li s + 14 3.160468 1 Li s 73 -3.147031 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.320747D+00 + MO Center= 5.7D-02, -4.1D-01, 6.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.950337 1 Li s 102 -2.720301 6 Li s + 94 2.121156 6 Li s 6 -1.831017 1 Li s + 96 0.971547 6 Li py 10 -0.897084 1 Li s + 148 -0.840265 8 H s 8 -0.821572 1 Li py + 41 0.776737 3 H s 98 0.710186 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.321453D+00 + MO Center= -8.0D-02, -4.4D-01, -7.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.835714 2 H s 53 2.831269 4 H s + 32 -2.389998 2 H s 52 -2.388417 4 H s + 102 1.536636 6 Li s 131 -1.394821 7 Li s + 73 -1.368699 5 Li s 6 1.327566 1 Li s + 14 1.175135 1 Li s 94 0.988234 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.336808D+00 + MO Center= 5.3D-04, -6.3D-01, -1.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.655015 1 Li dxx 23 -0.649281 1 Li dzz + 106 0.649225 6 Li dxx 111 -0.648072 6 Li dzz + 57 0.476886 4 H px 37 -0.472560 2 H px + 59 0.459708 4 H pz 39 -0.455845 2 H pz + 7 0.328186 1 Li px 9 -0.323638 1 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.349342D+00 + MO Center= -2.7D-03, -1.3D-01, -1.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.607512 5 Li s 123 -1.591778 7 Li s + 69 -0.899081 5 Li s 127 0.895775 7 Li s + 33 -0.833225 2 H s 53 0.816202 4 H s + 137 0.765529 7 Li dxz 79 -0.760042 5 Li dxz + 22 -0.670120 1 Li dyz 19 0.656585 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.367790D+00 + MO Center= -1.2D-02, 8.5D-02, 6.0D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.931855 6 Li s 6 1.841245 1 Li s + 123 -1.801909 7 Li s 65 -1.776475 5 Li s + 14 -1.426230 1 Li s 131 1.314381 7 Li s + 73 1.296639 5 Li s 102 -1.223290 6 Li s + 32 -0.837592 2 H s 52 -0.841773 4 H s + + Vector 127 Occ=0.000000D+00 E= 1.378544D+00 + MO Center= -1.6D-02, -1.0D+00, -2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.922231 1 Li s 94 -6.863163 6 Li s + 115 2.285364 6 Li dyy 27 -2.262794 1 Li dyy + 98 -2.018786 6 Li s 10 1.968597 1 Li s + 114 -1.720139 6 Li dxz 26 1.681085 1 Li dxz + 29 -1.412470 1 Li dzz 24 -1.386139 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.409769D+00 + MO Center= 2.2D-02, 7.9D-01, 3.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.707191 8 H pz 49 -0.702824 3 H pz + 47 0.697767 3 H px 154 -0.689789 8 H px + 135 -0.591383 7 Li dxx 82 0.585669 5 Li dzz + 77 -0.545311 5 Li dxx 140 0.542941 7 Li dzz + 78 0.407418 5 Li dxy 139 -0.409237 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.455241D+00 + MO Center= -2.0D-02, -7.4D-01, -2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.874094 7 Li s 73 4.849642 5 Li s + 123 -2.887750 7 Li s 65 2.860828 5 Li s + 33 -1.585476 2 H s 53 1.584944 4 H s + 86 -1.570554 5 Li dyy 144 1.577005 7 Li dyy + 146 1.468303 7 Li dzz 83 -1.442261 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.478880D+00 + MO Center= -1.2D-02, -2.7D-01, -1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.482385 6 Li s 6 3.432027 1 Li s + 65 2.606819 5 Li s 123 2.557999 7 Li s + 69 -2.261430 5 Li s 127 -2.258350 7 Li s + 14 -2.235191 1 Li s 73 2.181779 5 Li s + 102 -2.191920 6 Li s 131 2.124773 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.531463D+00 + MO Center= 9.3D-03, 7.7D-01, 1.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.958779 5 Li s 131 -1.951808 7 Li s + 65 1.397888 5 Li s 123 -1.387313 7 Li s + 86 -0.856086 5 Li dyy 144 0.848568 7 Li dyy + 139 -0.828937 7 Li dyz 78 0.799007 5 Li dxy + 81 -0.777490 5 Li dyz 136 0.778388 7 Li dxy + + Vector 132 Occ=0.000000D+00 E= 1.586907D+00 + MO Center= 3.5D-02, 1.1D+00, 4.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.933092 3 H s 148 -6.924848 8 H s + 102 3.426212 6 Li s 14 -3.351390 1 Li s + 154 3.044973 8 H px 47 3.028507 3 H px + 49 2.979522 3 H pz 156 2.993702 8 H pz + 43 -2.578474 3 H s 150 2.487375 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.603548D+00 + MO Center= -4.1D-03, 1.1D-01, -7.0D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.610596 5 Li s 123 12.585636 7 Li s + 6 11.980862 1 Li s 94 11.815622 6 Li s + 86 -4.765836 5 Li dyy 144 -4.758171 7 Li dyy + 88 -4.610880 5 Li dzz 83 -4.575498 5 Li dxx + 141 -4.590376 7 Li dxx 146 -4.582426 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.656812D+00 + MO Center= 1.7D-02, 7.9D-01, 1.0D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.373959 5 Li s 123 -16.322657 7 Li s + 86 -6.554741 5 Li dyy 144 6.525940 7 Li dyy + 83 -6.303068 5 Li dxx 88 -6.286631 5 Li dzz + 146 6.298430 7 Li dzz 141 6.251995 7 Li dxx + 61 -3.100169 5 Li s 119 3.088827 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.714473D+00 + MO Center= -7.8D-03, -3.8D-01, 4.1D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.641096 6 Li s 6 13.528304 1 Li s + 123 -8.814180 7 Li s 65 -8.696719 5 Li s + 115 -5.745923 6 Li dyy 27 -5.625303 1 Li dyy + 24 -5.425933 1 Li dxx 29 -5.431867 1 Li dzz + 112 -5.450993 6 Li dxx 117 -5.446802 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.739618D+00 + MO Center= -2.3D-02, -1.1D+00, -2.7D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.384955 1 Li s 102 -16.384886 6 Li s + 6 13.580135 1 Li s 94 -13.546498 6 Li s + 24 -6.597811 1 Li dxx 29 -6.577538 1 Li dzz + 112 6.561959 6 Li dxx 117 6.536176 6 Li dzz + 27 -6.000236 1 Li dyy 115 6.023860 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.451898D+00 + MO Center= 2.3D-03, -4.6D-01, -2.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.483413 4 H s 32 2.443197 2 H s + 51 -1.920319 4 H s 31 -1.894064 2 H s + 102 -1.674699 6 Li s 131 1.637104 7 Li s + 14 -1.591404 1 Li s 73 1.599045 5 Li s + 53 -1.414938 4 H s 33 -1.398675 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.506352D+00 + MO Center= -2.7D-02, -8.2D-01, -8.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.987327 2 H s 52 -2.957797 4 H s + 31 -2.133546 2 H s 51 2.108850 4 H s + 73 1.985237 5 Li s 131 -1.975249 7 Li s + 33 -1.287372 2 H s 53 1.268419 4 H s + 30 1.174119 2 H s 50 -1.160193 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.614169D+00 + MO Center= 3.5D-02, 9.7D-01, 4.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.102088 8 H s 42 1.925989 3 H s + 102 -1.646128 6 Li s 148 -1.526908 8 H s + 131 1.488791 7 Li s 73 1.479366 5 Li s + 14 -1.422227 1 Li s 41 -1.193362 3 H s + 147 1.027815 8 H s 6 -1.013394 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.661673D+00 + MO Center= 2.3D-02, 1.4D+00, 3.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.571421 3 H s 148 -4.456197 8 H s + 42 -3.042790 3 H s 149 2.846674 8 H s + 94 1.912525 6 Li s 14 1.880944 1 Li s + 6 -1.792402 1 Li s 43 1.726860 3 H s + 102 -1.701849 6 Li s 150 -1.699917 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.483414D+00 + MO Center= -4.0D-03, -8.8D-01, -3.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.628678 1 Li s 94 -1.621910 6 Li s + 102 1.616065 6 Li s 14 -1.593905 1 Li s + 98 1.124080 6 Li s 10 -1.102311 1 Li s + 54 -0.662657 4 H px 34 -0.654793 2 H px + 56 -0.653043 4 H pz 36 -0.642682 2 H pz + + Vector 142 Occ=0.000000D+00 E= 3.494063D+00 + MO Center= -3.1D-02, -8.9D-01, -7.8D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.671740 2 H px 97 0.656859 6 Li pz + 36 0.652708 2 H pz 54 -0.654832 4 H px + 56 -0.652092 4 H pz 9 -0.647463 1 Li pz + 95 -0.649365 6 Li px 7 0.633691 1 Li px + 37 -0.599840 2 H px 39 -0.582038 2 H pz + + Vector 143 Occ=0.000000D+00 E= 3.513240D+00 + MO Center= -1.9D-02, -9.1D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.356864 5 Li s 123 -1.359305 7 Li s + 73 -0.922891 5 Li s 131 0.924398 7 Li s + 35 -0.774468 2 H py 55 0.777555 4 H py + 38 0.742131 2 H py 58 -0.745039 4 H py + 67 -0.507526 5 Li py 125 0.506190 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.540216D+00 + MO Center= -1.5D-02, -9.0D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.114393 5 Li s 127 -1.118235 7 Li s + 65 1.107004 5 Li s 123 1.100701 7 Li s + 10 0.955690 1 Li s 98 0.945071 6 Li s + 55 0.856784 4 H py 35 0.851077 2 H py + 58 -0.832449 4 H py 38 -0.826836 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.613558D+00 + MO Center= -8.6D-03, -8.5D-01, -2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.844010 4 H s 32 1.823194 2 H s + 65 1.439610 5 Li s 123 -1.442247 7 Li s + 53 0.586982 4 H s 33 -0.580954 2 H s + 56 0.567653 4 H pz 34 -0.551584 2 H px + 36 0.535222 2 H pz 54 -0.537345 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.671303D+00 + MO Center= -9.4D-03, -1.6D-01, 6.9D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.766575 2 H s 52 1.744290 4 H s + 69 1.629343 5 Li s 127 1.633947 7 Li s + 94 -1.451618 6 Li s 6 -1.437175 1 Li s + 14 1.233327 1 Li s 131 -1.231168 7 Li s + 73 -1.222676 5 Li s 102 1.219044 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.802747D+00 + MO Center= 2.3D-02, 8.9D-01, 2.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.260762 1 Li s 69 1.129738 5 Li s + 127 1.134147 7 Li s 131 -1.118171 7 Li s + 73 -1.112066 5 Li s 43 -1.095801 3 H s + 41 -1.078094 3 H s 148 -1.061129 8 H s + 150 -1.054048 8 H s 32 -0.947567 2 H s + + Vector 148 Occ=0.000000D+00 E= 4.180384D+00 + MO Center= 5.0D-02, 1.5D+00, 4.7D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.898366 5 Li s 123 -1.844853 7 Li s + 131 0.704080 7 Li s 153 -0.668188 8 H pz + 73 -0.659484 5 Li s 151 0.653748 8 H px + 46 -0.644143 3 H pz 44 0.635552 3 H px + 156 0.597037 8 H pz 154 -0.582656 8 H px + + Vector 149 Occ=0.000000D+00 E= 4.193709D+00 + MO Center= 3.2D-02, 1.2D+00, 4.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.828113 8 H s 42 1.803070 3 H s + 102 1.430718 6 Li s 6 1.336474 1 Li s + 32 1.336815 2 H s 52 1.327780 4 H s + 127 1.207967 7 Li s 69 1.193002 5 Li s + 73 -1.153197 5 Li s 94 1.140124 6 Li s + + Vector 150 Occ=0.000000D+00 E= 4.237087D+00 + MO Center= 3.6D-02, 1.3D+00, 4.2D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.381687 6 Li s 14 4.354787 1 Li s + 94 2.106009 6 Li s 6 -1.872203 1 Li s + 42 1.121836 3 H s 149 -1.042732 8 H s + 45 0.932468 3 H py 152 -0.912335 8 H py + 48 -0.895390 3 H py 155 0.856745 8 H py + + Vector 151 Occ=0.000000D+00 E= 4.260873D+00 + MO Center= 2.6D-02, 1.5D+00, 3.3D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.691254 3 H pz 49 0.691391 3 H pz + 44 0.680618 3 H px 47 -0.678361 3 H px + 153 0.667608 8 H pz 156 -0.664933 8 H pz + 151 -0.657154 8 H px 154 0.657558 8 H px + 124 0.154556 7 Li px 68 -0.153157 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.310183D+00 + MO Center= 1.1D-03, 9.3D-02, 5.6D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.446187 7 Li s 65 2.433156 5 Li s + 94 -1.312670 6 Li s 6 -1.305510 1 Li s + 60 -0.813636 5 Li s 118 -0.816324 7 Li s + 89 0.751100 6 Li s 1 0.740341 1 Li s + 90 -0.722069 6 Li s 119 0.714952 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.350337D+00 + MO Center= 1.5D-02, 9.0D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.638677 5 Li s 123 -2.639591 7 Li s + 60 -1.141348 5 Li s 118 1.142556 7 Li s + 61 1.037808 5 Li s 119 -1.039552 7 Li s + 80 -0.663269 5 Li dyy 82 -0.660634 5 Li dzz + 138 0.663785 7 Li dyy 77 -0.655214 5 Li dxx + + Vector 154 Occ=0.000000D+00 E= 4.356588D+00 + MO Center= -4.7D-02, -9.8D-01, -5.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.098175 1 Li s 94 -3.007673 6 Li s + 14 -1.568308 1 Li s 102 1.525544 6 Li s + 98 1.175844 6 Li s 1 -1.164979 1 Li s + 10 -1.160672 1 Li s 89 1.125939 6 Li s + 2 1.080821 1 Li s 90 -1.048397 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.408973D+00 + MO Center= 1.5D-02, -2.6D-01, 1.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.285616 6 Li s 6 2.251884 1 Li s + 65 2.200611 5 Li s 123 2.208426 7 Li s + 89 -0.881657 6 Li s 1 -0.847883 1 Li s + 60 -0.737864 5 Li s 118 -0.736700 7 Li s + 90 0.720101 6 Li s 2 0.684263 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.723412D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 -2.120908 3 H s 148 2.121825 8 H s + 102 -2.078460 6 Li s 14 2.035966 1 Li s + 42 -1.314532 3 H s 149 1.317279 8 H s + 47 -1.171844 3 H px 154 -1.175345 8 H px + 49 -1.152661 3 H pz 156 -1.156512 8 H pz alpha - beta orbital overlaps @@ -11116,98 +18149,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.997 0.997 0.999 0.999 0.999 0.999 1.000 0.955 0.928 0.989 + overlap 0.997 0.997 1.000 1.000 0.999 0.999 1.000 0.961 0.934 0.989 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 12 13 14 15 16 17 18 19 20 - overlap 0.966 0.986 0.925 0.942 0.938 0.975 0.923 0.986 0.959 0.977 + overlap 0.985 0.985 0.874 0.873 0.933 0.977 0.923 0.984 0.909 0.978 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 24 22 21 25 26 27 28 29 30 - overlap 0.866 0.928 0.970 0.992 0.943 0.926 0.942 0.987 0.972 0.860 + beta 22 24 23 21 25 27 26 28 29 30 + overlap 0.850 0.867 0.963 0.951 0.922 0.899 0.948 0.982 0.957 0.822 alpha 31 32 33 34 35 36 37 38 39 40 - beta 35 31 32 37 33 39 34 36 38 40 - overlap 0.857 0.939 0.873 0.938 0.770 0.923 0.947 0.815 0.928 0.866 + beta 36 31 32 37 39 33 34 33 38 40 + overlap 0.822 0.856 0.926 0.918 0.902 0.617 0.952 0.734 0.918 0.866 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 44 46 47 48 50 57 - overlap 0.965 0.988 0.976 0.898 0.959 0.976 0.898 0.898 0.856 0.630 + beta 41 42 43 45 44 46 47 48 50 51 + overlap 0.958 0.986 0.983 0.900 0.945 0.984 0.931 0.948 0.892 0.982 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 49 52 54 53 55 56 58 59 60 - overlap 0.963 0.952 0.965 0.725 0.971 0.966 0.975 0.990 0.984 0.991 + beta 49 54 52 53 57 55 56 58 59 60 + overlap 0.965 0.711 0.950 0.944 0.809 0.957 0.971 0.989 0.981 0.989 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 64 65 63 66 67 68 69 70 - overlap 0.996 0.991 0.988 0.986 0.991 0.966 0.993 0.964 0.995 0.985 + beta 61 62 64 65 63 66 67 68 69 71 + overlap 0.996 0.993 0.991 0.940 0.943 0.995 0.899 0.897 0.994 0.985 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 75 74 76 77 78 80 81 - overlap 0.987 0.996 0.986 0.977 0.998 0.973 0.980 0.996 0.990 0.964 + beta 70 72 73 74 76 75 77 78 79 81 + overlap 0.988 0.996 0.984 0.976 0.973 0.999 0.993 0.993 0.984 0.953 alpha 81 82 83 84 85 86 87 88 89 90 - beta 79 82 83 84 86 87 85 89 88 90 - overlap 0.978 0.998 0.993 0.983 0.951 0.991 0.995 0.923 0.998 0.958 + beta 82 80 83 86 84 87 85 90 89 88 + overlap 0.951 0.970 0.988 0.900 0.957 0.989 0.991 0.937 0.977 0.996 alpha 91 92 93 94 95 96 97 98 99 100 - beta 94 91 92 93 95 96 97 98 99 100 - overlap 0.734 0.961 0.998 0.997 0.997 0.779 0.987 0.955 0.998 0.981 + beta 92 91 95 93 94 97 96 98 99 100 + overlap 0.978 0.992 0.860 0.996 0.994 0.820 0.987 0.921 0.998 0.987 alpha 101 102 103 104 105 106 107 108 109 110 - beta 102 103 101 105 104 106 107 110 108 109 - overlap 0.877 0.855 0.982 0.922 0.934 0.933 0.924 0.880 0.988 0.894 + beta 101 104 105 103 102 106 107 108 110 109 + overlap 0.953 0.932 0.959 0.992 0.957 0.932 0.954 0.991 0.972 0.970 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.969 0.962 0.999 0.881 0.863 0.967 0.993 0.993 0.989 0.985 + beta 111 112 114 113 117 115 116 118 119 121 + overlap 0.818 0.818 0.894 0.998 0.885 0.977 0.991 0.991 0.999 0.989 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 123 122 124 125 127 126 128 132 129 - overlap 1.000 0.739 0.987 0.764 0.997 0.860 0.991 0.987 0.843 1.000 + beta 120 122 123 124 125 126 127 128 129 132 + overlap 0.994 0.992 0.996 0.983 0.997 0.996 0.986 0.984 1.000 0.963 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 139 137 138 140 - overlap 0.998 0.995 0.999 0.999 0.994 0.991 0.981 0.922 1.000 0.900 + beta 130 131 133 134 135 136 140 137 138 139 + overlap 0.994 0.997 0.999 0.999 0.999 0.992 0.981 0.872 1.000 0.868 alpha 141 142 143 144 145 146 147 148 149 150 - beta 145 141 142 143 144 147 146 150 149 148 - overlap 0.750 0.999 1.000 1.000 0.791 0.763 0.944 0.895 0.924 0.954 + beta 147 141 142 143 144 146 145 148 149 150 + overlap 0.756 1.000 1.000 1.000 0.969 0.583 0.981 0.968 0.771 0.984 alpha 151 152 153 154 155 156 - beta 151 152 154 153 156 155 - overlap 0.764 0.979 0.826 0.998 0.826 0.983 + beta 151 152 153 154 155 156 + overlap 1.000 0.967 0.988 0.984 0.998 0.994 -------------------------- Expectation value of S2: -------------------------- - = 0.7535 (Exact = 0.7500) + = 0.7537 (Exact = 0.7500) center of mass -------------- - x = -0.00297800 y = -0.11053546 z = -0.00369157 + x = -0.00281766 y = -0.11690399 z = -0.00358617 moments of inertia (a.u.) ------------------ - 237.286781447343 -1.138704438203 43.945332299045 - -1.138704438203 249.886124431889 -0.690226211658 - 43.945332299045 -0.690226211658 235.763543601746 + 250.473764265662 -1.198466198720 46.217157858196 + -1.198466198720 260.383205900291 -0.700673371409 + 46.217157858196 -0.700673371409 248.738554807993 Multipole analysis of the density --------------------------------- @@ -11216,18 +18249,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.001188 -0.018377 0.020307 -0.000741 - 1 0 1 0 0.328972 -0.628135 1.246230 -0.289122 - 1 0 0 1 -0.000953 -0.023835 0.025957 -0.003074 + 1 1 0 0 0.006279 -0.013768 0.019075 0.000972 + 1 0 1 0 0.428850 -0.495247 1.281259 -0.357163 + 1 0 0 1 0.003869 -0.018396 0.024213 -0.001948 - 2 2 0 0 -4.493441 -34.268437 -27.462856 57.237852 - 2 1 1 0 0.061985 -0.304574 -0.392486 0.759045 - 2 1 0 1 -2.006197 8.829012 11.315276 -22.150485 - 2 0 2 0 -6.038141 -35.772349 -29.557221 59.291430 - 2 0 1 1 0.023283 -0.244316 -0.317967 0.585567 - 2 0 0 2 -4.418412 -34.573275 -27.843849 57.998711 + 2 2 0 0 -4.703088 -35.855590 -28.243790 59.396292 + 2 1 1 0 0.090056 -0.296399 -0.406989 0.793444 + 2 1 0 1 -2.477030 9.033260 11.705680 -23.215970 + 2 0 2 0 -5.350721 -37.375146 -31.115438 63.139863 + 2 0 1 1 0.054037 -0.219311 -0.320712 0.594060 + 2 0 0 2 -4.595945 -36.190595 -28.649449 60.244100 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -11243,28 +18337,249 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.732356 -1.944377 -1.714059 0.003623 0.004010 0.003606 - 2 h -1.839921 -1.643384 1.795698 -0.000470 0.000241 0.000492 - 3 h -0.535956 2.746734 -0.512051 -0.003125 -0.002263 -0.003032 - 4 h 1.774335 -1.623763 -1.876352 0.000493 0.000231 -0.000499 - 5 li 2.359567 1.604996 -2.343095 -0.003267 -0.001951 0.003203 - 6 li 1.658785 -2.055957 1.624825 -0.003514 0.004306 -0.003367 - 7 li -2.309749 1.579742 2.403429 0.003257 -0.001954 -0.003399 - 8 h 0.672059 2.678077 0.676331 0.003003 -0.002621 0.002995 + 1 li -1.767488 -2.015543 -1.749685 0.002037 0.003132 0.002025 + 2 h -1.846780 -1.681278 1.802141 -0.000520 -0.002997 0.000403 + 3 h -0.483959 2.798092 -0.461588 0.007939 -0.002857 0.007819 + 4 h 1.781402 -1.660609 -1.880908 0.000419 -0.002993 -0.000505 + 5 li 2.415833 1.664619 -2.397771 -0.001914 0.002213 0.001998 + 6 li 1.690801 -2.136594 1.656644 -0.001964 0.003338 -0.001864 + 7 li -2.362042 1.637903 2.462475 0.002054 0.002183 -0.001968 + 8 h 0.618997 2.735479 0.623417 -0.008050 -0.002020 -0.007909 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.85 | + | CPU | 0.00 | 0.46 | ---------------------------------------- - | WALL | 0.01 | 6.96 | + | WALL | 0.00 | 0.64 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -31.95553263 -2.0D-03 0.00431 0.00278 0.03772 0.07694 178.7 +@ 2 -31.95674726 -2.7D-03 0.00233 0.00045 0.07906 0.15420 31.0 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.88832 -0.00066 + 2 Stretch 1 4 1.88864 -0.00066 + 3 Stretch 1 5 2.96829 -0.00081 + 4 Stretch 1 6 2.56951 -0.00080 + 5 Stretch 1 7 2.96733 -0.00082 + 6 Stretch 2 6 1.88902 -0.00067 + 7 Stretch 2 7 1.81149 0.00005 + 8 Stretch 3 5 1.94017 -0.00143 + 9 Stretch 3 7 1.93880 -0.00144 + 10 Stretch 3 8 0.81940 -0.00233 + 11 Stretch 4 5 1.81214 0.00006 + 12 Stretch 4 6 1.88947 -0.00067 + 13 Stretch 5 6 2.96590 -0.00083 + 14 Stretch 5 8 1.94453 -0.00145 + 15 Stretch 6 7 2.96158 -0.00085 + 16 Stretch 7 8 1.94241 -0.00146 + 17 Bend 1 2 6 85.72533 0.00007 + 18 Bend 1 2 7 106.62897 -0.00030 + 19 Bend 1 4 5 106.63887 -0.00030 + 20 Bend 1 4 6 85.70360 0.00007 + 21 Bend 1 5 3 63.38213 -0.00008 + 22 Bend 1 5 4 37.56271 0.00001 + 23 Bend 1 5 6 51.31620 -0.00003 + 24 Bend 1 5 8 74.42649 -0.00047 + 25 Bend 1 6 2 47.12586 -0.00003 + 26 Bend 1 6 4 47.13459 -0.00003 + 27 Bend 1 6 5 64.38989 0.00002 + 28 Bend 1 6 7 64.43297 0.00002 + 29 Bend 1 7 2 37.57173 0.00001 + 30 Bend 1 7 3 63.41385 -0.00007 + 31 Bend 1 7 6 51.36513 -0.00003 + 32 Bend 1 7 8 74.47586 -0.00046 + 33 Bend 2 1 4 92.83021 -0.00002 + 34 Bend 2 1 5 94.02064 -0.00003 + 35 Bend 2 1 6 47.14881 -0.00004 + 36 Bend 2 1 7 35.79929 0.00028 + 37 Bend 2 6 4 92.78133 -0.00000 + 38 Bend 2 6 5 94.08143 -0.00001 + 39 Bend 2 6 7 35.94957 0.00029 + 40 Bend 2 7 3 94.35467 -0.00023 + 41 Bend 2 7 6 37.74854 0.00002 + 42 Bend 2 7 8 94.07374 -0.00022 + 43 Bend 3 5 4 94.24151 -0.00024 + 44 Bend 3 5 6 74.05844 -0.00048 + 45 Bend 3 5 8 24.35338 -0.00091 + 46 Bend 3 7 6 74.18341 -0.00047 + 47 Bend 3 7 8 24.37578 -0.00091 + 48 Bend 3 8 5 77.52486 0.00046 + 49 Bend 3 8 7 77.56541 0.00046 + 50 Bend 4 1 5 35.79843 0.00029 + 51 Bend 4 1 6 47.16181 -0.00004 + 52 Bend 4 1 7 93.91383 -0.00003 + 53 Bend 4 5 6 37.65403 0.00001 + 54 Bend 4 5 8 93.91585 -0.00023 + 55 Bend 4 6 5 35.86579 0.00029 + 56 Bend 4 6 7 94.07850 -0.00001 + 57 Bend 5 1 6 64.29390 0.00001 + 58 Bend 5 1 7 74.83507 -0.00033 + 59 Bend 5 3 7 136.80243 0.00126 + 60 Bend 5 3 8 78.12176 0.00045 + 61 Bend 5 4 6 106.48018 -0.00030 + 62 Bend 5 6 7 74.95543 -0.00032 + 63 Bend 5 8 7 136.21233 0.00127 + 64 Bend 6 1 7 64.20190 0.00001 + 65 Bend 6 2 7 106.30190 -0.00031 + 66 Bend 6 5 8 62.58950 -0.00007 + 67 Bend 6 7 8 62.70355 -0.00006 + 68 Bend 7 3 8 78.05882 0.00045 + 69 Torsion 1 2 6 4 12.97636 -0.00027 + 70 Torsion 1 2 6 5 48.88593 0.00003 + 71 Torsion 1 2 6 7 106.08911 -0.00029 + 72 Torsion 1 2 7 3 -33.37569 -0.00040 + 73 Torsion 1 2 7 6 -90.36076 0.00010 + 74 Torsion 1 2 7 8 -57.81697 0.00052 + 75 Torsion 1 4 5 3 33.55176 0.00040 + 76 Torsion 1 4 5 6 90.39372 -0.00010 + 77 Torsion 1 4 5 8 57.96578 -0.00052 + 78 Torsion 1 4 6 2 -12.97449 0.00027 + 79 Torsion 1 4 6 5 -106.09447 0.00029 + 80 Torsion 1 4 6 7 -48.96810 -0.00003 + 81 Torsion 1 5 3 7 54.46828 -0.00006 + 82 Torsion 1 5 3 8 112.26757 0.00018 + 83 Torsion 1 5 4 6 -90.39372 0.00010 + 84 Torsion 1 5 6 2 -37.75481 0.00001 + 85 Torsion 1 5 6 4 51.34761 0.00005 + 86 Torsion 1 5 6 7 -68.48572 -0.00015 + 87 Torsion 1 5 8 3 -59.19049 -0.00003 + 88 Torsion 1 5 8 7 -2.52313 0.00019 + 89 Torsion 1 6 2 7 -106.08911 0.00029 + 90 Torsion 1 6 4 5 106.09447 -0.00029 + 91 Torsion 1 6 5 3 68.39491 0.00026 + 92 Torsion 1 6 5 4 -51.34761 -0.00005 + 93 Torsion 1 6 5 8 91.59283 -0.00058 + 94 Torsion 1 6 7 2 51.31364 0.00005 + 95 Torsion 1 6 7 3 -68.34264 -0.00026 + 96 Torsion 1 6 7 8 -91.54216 0.00058 + 97 Torsion 1 7 2 6 90.36076 -0.00010 + 98 Torsion 1 7 3 5 -54.47196 0.00005 + 99 Torsion 1 7 3 8 -112.29233 -0.00019 + 100 Torsion 1 7 6 2 -51.31364 -0.00005 + 101 Torsion 1 7 6 4 37.80061 -0.00001 + 102 Torsion 1 7 6 5 68.43346 0.00015 + 103 Torsion 1 7 8 3 59.17709 0.00003 + 104 Torsion 1 7 8 5 2.52334 -0.00019 + 105 Torsion 2 1 4 5 -92.95009 0.00003 + 106 Torsion 2 1 4 6 12.97995 -0.00027 + 107 Torsion 2 1 5 3 -52.67348 0.00055 + 108 Torsion 2 1 5 4 89.26420 0.00003 + 109 Torsion 2 1 5 6 37.76797 -0.00002 + 110 Torsion 2 1 5 8 -29.33543 -0.00029 + 111 Torsion 2 1 6 4 -162.18161 -0.00036 + 112 Torsion 2 1 6 5 -123.55414 0.00002 + 113 Torsion 2 1 6 7 -38.70479 -0.00038 + 114 Torsion 2 1 7 3 142.16443 -0.00051 + 115 Torsion 2 1 7 6 51.60120 0.00006 + 116 Torsion 2 1 7 8 118.81536 0.00033 + 117 Torsion 2 6 1 4 162.18161 0.00036 + 118 Torsion 2 6 1 5 123.55414 -0.00002 + 119 Torsion 2 6 1 7 38.70479 0.00038 + 120 Torsion 2 6 4 5 93.11998 -0.00003 + 121 Torsion 2 6 5 3 30.64010 0.00027 + 122 Torsion 2 6 5 4 -89.10242 -0.00004 + 123 Torsion 2 6 5 8 53.83802 -0.00057 + 124 Torsion 2 6 7 3 -119.65628 -0.00031 + 125 Torsion 2 6 7 8 -142.85580 0.00053 + 126 Torsion 2 7 1 4 -89.41247 -0.00004 + 127 Torsion 2 7 1 5 -120.00022 -0.00020 + 128 Torsion 2 7 1 6 -51.60120 -0.00006 + 129 Torsion 2 7 3 5 -32.44118 0.00032 + 130 Torsion 2 7 3 8 -90.26155 0.00008 + 131 Torsion 2 7 6 4 89.11425 0.00004 + 132 Torsion 2 7 6 5 119.74710 0.00021 + 133 Torsion 2 7 8 3 91.56212 -0.00008 + 134 Torsion 2 7 8 5 34.90837 -0.00030 + 135 Torsion 3 5 1 4 -141.93767 0.00052 + 136 Torsion 3 5 1 6 -90.44144 0.00058 + 137 Torsion 3 5 1 7 -22.15419 0.00072 + 138 Torsion 3 5 4 6 -56.84196 0.00051 + 139 Torsion 3 5 6 4 119.74251 0.00031 + 140 Torsion 3 5 6 7 -0.09081 0.00010 + 141 Torsion 3 5 8 7 56.66736 0.00022 + 142 Torsion 3 7 1 4 52.75196 -0.00055 + 143 Torsion 3 7 1 5 22.16422 -0.00072 + 144 Torsion 3 7 1 6 90.56323 -0.00057 + 145 Torsion 3 7 2 6 56.98506 -0.00050 + 146 Torsion 3 7 6 4 -30.54203 -0.00027 + 147 Torsion 3 7 6 5 0.09082 -0.00010 + 148 Torsion 3 7 8 5 -56.65374 -0.00022 + 149 Torsion 3 8 5 4 -91.63609 0.00008 + 150 Torsion 3 8 5 6 -113.29081 -0.00019 + 151 Torsion 3 8 7 6 113.31444 0.00020 + 152 Torsion 4 1 2 6 -12.98273 0.00027 + 153 Torsion 4 1 2 7 92.76746 -0.00003 + 154 Torsion 4 1 5 6 -51.49623 -0.00006 + 155 Torsion 4 1 5 8 -118.59963 -0.00032 + 156 Torsion 4 1 6 5 38.62748 0.00038 + 157 Torsion 4 1 6 7 123.47683 -0.00002 + 158 Torsion 4 1 7 6 -37.81127 0.00002 + 159 Torsion 4 1 7 8 29.40288 0.00029 + 160 Torsion 4 5 1 6 51.49623 0.00006 + 161 Torsion 4 5 1 7 119.78348 0.00020 + 162 Torsion 4 5 3 7 32.32773 -0.00033 + 163 Torsion 4 5 3 8 90.12702 -0.00008 + 164 Torsion 4 5 6 7 -119.83333 -0.00021 + 165 Torsion 4 5 8 7 -34.96873 0.00030 + 166 Torsion 4 6 1 5 -38.62748 -0.00038 + 167 Torsion 4 6 1 7 -123.47683 0.00002 + 168 Torsion 4 6 2 7 -93.11275 0.00003 + 169 Torsion 4 6 5 8 142.94044 -0.00053 + 170 Torsion 4 6 7 8 -53.74155 0.00057 + 171 Torsion 5 1 2 6 -48.82822 -0.00002 + 172 Torsion 5 1 2 7 56.92197 -0.00032 + 173 Torsion 5 1 4 6 105.93004 -0.00030 + 174 Torsion 5 1 6 7 84.84935 -0.00040 + 175 Torsion 5 1 7 6 -68.39902 -0.00015 + 176 Torsion 5 1 7 8 -1.18486 0.00012 + 177 Torsion 5 3 7 6 -0.19587 0.00021 + 178 Torsion 5 3 7 8 57.82037 0.00024 + 179 Torsion 5 3 8 7 -143.69810 -0.00095 + 180 Torsion 5 4 1 6 -105.93004 0.00030 + 181 Torsion 5 4 1 7 -57.10250 0.00032 + 182 Torsion 5 4 6 7 57.12636 -0.00032 + 183 Torsion 5 6 1 7 -84.84935 0.00040 + 184 Torsion 5 6 2 7 -57.20318 0.00032 + 185 Torsion 5 6 7 8 -23.10870 0.00074 + 186 Torsion 5 8 3 7 143.69810 0.00095 + 187 Torsion 5 8 7 6 56.66070 -0.00002 + 188 Torsion 6 1 2 7 105.75019 -0.00030 + 189 Torsion 6 1 5 8 -67.10340 -0.00027 + 190 Torsion 6 1 7 8 67.21416 0.00027 + 191 Torsion 6 2 1 7 -105.75019 0.00030 + 192 Torsion 6 2 7 8 32.54378 0.00042 + 193 Torsion 6 4 1 7 48.82755 0.00002 + 194 Torsion 6 4 5 8 -32.42794 -0.00041 + 195 Torsion 6 5 1 7 68.28725 0.00014 + 196 Torsion 6 5 3 7 0.19571 -0.00021 + 197 Torsion 6 5 3 8 57.99499 0.00003 + 198 Torsion 6 5 8 7 -56.62345 0.00002 + 199 Torsion 6 7 3 8 -58.01625 -0.00003 + 200 Torsion 7 1 5 8 1.18385 -0.00012 + 201 Torsion 7 3 5 8 -57.79929 -0.00024 + 202 Torsion 7 6 5 8 23.10711 -0.00074 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -11297,9 +18612,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -11308,15 +18623,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -11324,7 +18639,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -11336,1950 +18651,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 174.3 - Time prior to 1st pass: 174.3 + Time after variat. SCF: 31.3 + Time prior to 1st pass: 31.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 + Grid integrated density: 15.000004577163 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9564390675 -5.47D+01 4.92D-04 2.62D-04 178.8 - 3.24D-04 2.17D-04 - d= 0,ls=0.0,diis 2 -31.9566111663 -1.72D-04 1.66D-04 1.66D-05 183.2 - 3.11D-05 1.21D-05 - d= 0,ls=0.0,diis 3 -31.9566201645 -9.00D-06 2.79D-05 2.39D-06 187.7 - 9.17D-06 2.22D-06 - d= 0,ls=0.0,diis 4 -31.9566217788 -1.61D-06 2.85D-05 1.12D-07 192.3 - 2.54D-06 6.03D-08 - d= 0,ls=0.0,diis 5 -31.9566219317 -1.53D-07 9.58D-06 1.40D-08 197.0 - 1.35D-06 7.78D-09 + d= 0,ls=0.0,diis 1 -31.9571684687 -5.45D+01 1.21D-04 8.46D-05 31.8 + 8.06D-05 8.06D-05 + Grid integrated density: 15.000004582881 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9572207664 -5.23D-05 4.66D-05 1.71D-05 32.4 + 7.27D-06 3.18D-06 + Grid integrated density: 15.000004583374 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9572267953 -6.03D-06 4.71D-05 1.66D-06 32.9 + 5.39D-06 4.01D-07 + Grid integrated density: 15.000004580802 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9572281626 -1.37D-06 1.94D-05 2.33D-07 33.5 + 1.55D-06 3.45D-08 + Grid integrated density: 15.000004579954 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9572282767 -1.14D-07 6.08D-06 5.75D-09 34.0 + 3.87D-07 6.43D-09 + Grid integrated density: 15.000004579745 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9572282817 -5.03D-09 2.22D-06 4.07D-10 34.6 + 2.07D-07 1.69D-10 + Grid integrated density: 15.000004579667 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9572282823 -5.33D-10 1.15D-06 6.38D-11 35.1 + 6.96D-08 2.83D-11 - Total DFT energy = -31.956621931694 - One electron energy = -84.288653262529 - Coulomb energy = 38.017870386701 - Exchange-Corr. energy = -8.448079156789 - Nuclear repulsion energy = 22.762240100924 + Total DFT energy = -31.957228282262 + One electron energy = -83.915828387861 + Coulomb energy = 37.828456603830 + Exchange-Corr. energy = -8.447685986476 + Nuclear repulsion energy = 22.577829488244 - Numeric. integr. density = 14.999999649190 + Numeric. integr. density = 15.000004579667 - Total iterative time = 22.6s + Total iterative time = 3.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285242D+00 - MO Center= 1.2D+00, 8.5D-01, -1.2D+00, r^2= 6.1D-01 + Vector 1 Occ=1.000000D+00 E=-2.288886D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.607863 5 Li s 61 0.391986 5 Li s + 60 0.606942 5 Li s 61 0.391626 5 Li s + 118 0.127854 7 Li s 119 0.083074 7 Li s + 65 0.070839 5 Li s 86 -0.054078 5 Li dyy + 83 -0.052990 5 Li dxx 88 -0.052957 5 Li dzz + 66 0.035003 5 Li px 68 -0.034698 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.285028D+00 - MO Center= -1.1D+00, 8.4D-01, 1.2D+00, r^2= 6.1D-01 + Vector 2 Occ=1.000000D+00 E=-2.288714D+00 + MO Center= -1.1D+00, 8.7D-01, 1.2D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.607933 7 Li s 119 0.391791 7 Li s + 118 0.607003 7 Li s 119 0.391397 7 Li s + 60 -0.128163 5 Li s 61 -0.082063 5 Li s + 123 0.076544 7 Li s 144 -0.055851 7 Li dyy + 146 -0.053546 7 Li dzz 141 -0.052887 7 Li dxx + 126 0.033339 7 Li pz 124 -0.031778 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.272540D+00 - MO Center= -8.8D-02, -1.1D+00, -9.1D-02, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.268321D+00 + MO Center= -2.1D-01, -1.1D+00, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.454439 1 Li s 89 0.421544 6 Li s - 2 0.292849 1 Li s 90 0.271839 6 Li s + 1 0.482028 1 Li s 89 0.389773 6 Li s + 2 0.310898 1 Li s 90 0.251968 6 Li s + 6 0.074040 1 Li s 94 0.067864 6 Li s + 24 -0.044002 1 Li dxx 29 -0.044007 1 Li dzz + 27 -0.042768 1 Li dyy 10 0.035588 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.271686D+00 - MO Center= 4.8D-02, -1.1D+00, 4.2D-02, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.267570D+00 + MO Center= 1.7D-01, -1.1D+00, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.455322 6 Li s 1 0.422502 1 Li s - 90 -0.290826 6 Li s 14 0.274036 1 Li s - 102 -0.275088 6 Li s 2 0.269699 1 Li s + 89 0.482789 6 Li s 1 -0.390720 1 Li s + 90 0.308684 6 Li s 2 -0.249258 1 Li s + 14 -0.247501 1 Li s 102 0.247575 6 Li s + 98 0.079302 6 Li s 10 -0.072784 1 Li s + 112 -0.049987 6 Li dxx 117 -0.049658 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.678643D-01 + Vector 5 Occ=1.000000D+00 E=-6.832012D-01 + MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.229526 3 H s 148 0.229238 8 H s + 40 0.195135 3 H s 147 0.195041 8 H s + 42 0.168193 3 H s 149 0.167996 8 H s + 69 0.108422 5 Li s 127 0.108681 7 Li s + 65 0.094622 5 Li s 123 0.094555 7 Li s + + Vector 6 Occ=1.000000D+00 E=-4.640950D-01 + MO Center= -1.6D-02, -7.7D-01, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.230337 2 H s 52 0.230116 4 H s + 6 0.207055 1 Li s 94 0.204930 6 Li s + 31 0.184377 2 H s 51 0.184129 4 H s + 30 0.144577 2 H s 50 0.144401 4 H s + 65 0.128754 5 Li s 123 0.128956 7 Li s + + Vector 7 Occ=1.000000D+00 E=-4.229192D-01 + MO Center= -1.5D-02, -8.1D-01, -2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.235005 2 H s 52 -0.235240 4 H s + 31 0.204037 2 H s 51 -0.204198 4 H s + 65 -0.162852 5 Li s 123 0.162662 7 Li s + 30 0.158391 2 H s 50 -0.158551 4 H s + 5 0.060833 1 Li pz 93 0.060825 6 Li pz + + Vector 8 Occ=1.000000D+00 E=-2.911653D-01 + MO Center= 1.7D-02, 9.0D-01, 2.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.474831 3 H s 149 -0.475894 8 H s + 150 -0.457992 8 H s 43 0.453643 3 H s + 98 -0.241853 6 Li s 10 0.240326 1 Li s + 94 -0.240841 6 Li s 6 0.238931 1 Li s + 41 0.133665 3 H s 148 -0.133987 8 H s + + Vector 9 Occ=0.000000D+00 E=-1.525468D-01 + MO Center= 2.0D-02, 7.5D-01, 1.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.532842 6 Li s 98 0.509217 6 Li s + 14 0.486629 1 Li s 10 0.477970 1 Li s + 73 -0.473705 5 Li s 131 -0.475280 7 Li s + 33 -0.384748 2 H s 53 -0.385458 4 H s + 69 0.248015 5 Li s 127 0.245750 7 Li s + + Vector 10 Occ=0.000000D+00 E=-1.335136D-01 + MO Center= 2.3D-02, 1.6D+00, 2.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.068710 5 Li s 127 -1.069536 7 Li s + 65 0.448444 5 Li s 123 -0.448056 7 Li s + 33 0.292087 2 H s 53 -0.290429 4 H s + 73 0.253797 5 Li s 131 -0.251793 7 Li s + 130 0.146604 7 Li pz 70 -0.144008 5 Li px + + Vector 11 Occ=0.000000D+00 E=-1.208741D-01 + MO Center= -1.9D-02, -2.1D+00, -2.9D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.483776 5 Li s 127 0.486004 7 Li s + 65 0.305458 5 Li s 123 0.306236 7 Li s + 98 -0.291985 6 Li s 10 -0.276739 1 Li s + 43 -0.262504 3 H s 33 -0.243917 2 H s + 53 -0.243758 4 H s 150 -0.216026 8 H s + + Vector 12 Occ=0.000000D+00 E=-1.194603D-01 + MO Center= 8.4D-03, 2.9D-01, 8.7D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 -0.253058 7 Li px 66 0.250333 5 Li px + 68 0.248789 5 Li pz 126 -0.246092 7 Li pz + 128 -0.172281 7 Li px 70 0.171352 5 Li px + 72 0.169954 5 Li pz 130 -0.168814 7 Li pz + 9 0.146273 1 Li pz 97 -0.146781 6 Li pz + + Vector 13 Occ=0.000000D+00 E=-1.168306D-01 + MO Center= -2.0D-01, -1.0D+00, -2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.284424 3 H s 150 -1.268658 8 H s + 10 -1.121819 1 Li s 98 0.956902 6 Li s + 42 0.443617 3 H s 149 -0.442273 8 H s + 6 -0.384839 1 Li s 14 -0.364859 1 Li s + 94 0.341066 6 Li s 102 0.260768 6 Li s + + Vector 14 Occ=0.000000D+00 E=-1.125514D-01 + MO Center= 1.7D-01, 7.4D-01, 1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.102424 6 Li s 10 0.950175 1 Li s + 131 -0.708677 7 Li s 73 -0.704778 5 Li s + 102 0.693618 6 Li s 14 0.659340 1 Li s + 127 -0.576911 7 Li s 69 -0.570476 5 Li s + 33 -0.503303 2 H s 53 -0.505502 4 H s + + Vector 15 Occ=0.000000D+00 E=-7.608569D-02 + MO Center= 4.8D-02, 1.4D+00, 2.4D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.592264 6 Li s 10 0.575150 1 Li s + 131 0.554803 7 Li s 73 0.538934 5 Li s + 14 -0.516180 1 Li s 33 -0.490975 2 H s + 53 -0.489953 4 H s 102 -0.445961 6 Li s + 127 -0.299158 7 Li s 69 -0.295978 5 Li s + + Vector 16 Occ=0.000000D+00 E=-6.850131D-02 + MO Center= -2.1D-02, -4.9D-01, 2.7D-03, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.266839 5 Li s 131 -1.266838 7 Li s + 69 -0.383881 5 Li s 127 0.381528 7 Li s + 75 -0.354993 5 Li py 133 0.355677 7 Li py + 65 -0.348924 5 Li s 123 0.346537 7 Li s + 68 -0.269454 5 Li pz 124 0.264473 7 Li px + + Vector 17 Occ=0.000000D+00 E=-6.139319D-02 + MO Center= 2.2D-02, 1.9D+00, 3.0D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.706012 6 Li s 10 1.691914 1 Li s + 150 0.716722 8 H s 43 -0.693837 3 H s + 94 -0.353871 6 Li s 6 0.351205 1 Li s + 99 0.329751 6 Li px 101 0.325322 6 Li pz + 11 0.322024 1 Li px 13 0.315604 1 Li pz + + Vector 18 Occ=0.000000D+00 E=-5.112343D-02 + MO Center= 3.9D-02, 9.7D-01, 3.8D-02, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.991662 5 Li s 131 0.988593 7 Li s + 103 0.384424 6 Li px 15 -0.376095 1 Li px + 105 0.377404 6 Li pz 17 -0.371263 1 Li pz + 104 -0.299902 6 Li py 16 -0.254978 1 Li py + 102 -0.210735 6 Li s 134 0.203960 7 Li pz + + Vector 19 Occ=0.000000D+00 E=-4.419733D-02 + MO Center= 9.1D-02, 2.4D+00, -4.1D-03, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.343836 5 Li s 131 -4.102220 7 Li s + 74 -1.232600 5 Li px 134 1.223435 7 Li pz + 76 1.209289 5 Li pz 132 -1.165912 7 Li px + 75 -1.051131 5 Li py 133 0.998320 7 Li py + 69 0.968263 5 Li s 127 -0.951226 7 Li s + + Vector 20 Occ=0.000000D+00 E=-4.341504D-02 + MO Center= -1.7D-01, -3.8D+00, -1.0D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.084286 1 Li s 131 -11.064753 7 Li s + 73 -10.801974 5 Li s 102 10.516479 6 Li s + 16 2.510299 1 Li py 104 2.482795 6 Li py + 133 1.691897 7 Li py 75 1.654462 5 Li py + 134 1.468269 7 Li pz 74 1.395242 5 Li px + + Vector 21 Occ=0.000000D+00 E=-4.216740D-02 + MO Center= -3.1D-02, -5.4D-01, -3.1D-02, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.727741 5 Li s 131 -10.630084 7 Li s + 75 -2.291021 5 Li py 133 2.267268 7 Li py + 17 1.706710 1 Li pz 105 1.698907 6 Li pz + 15 -1.649078 1 Li px 103 -1.625366 6 Li px + 134 1.012074 7 Li pz 74 -0.996197 5 Li px + + Vector 22 Occ=0.000000D+00 E=-4.111763D-02 + MO Center= -1.5D-01, -3.9D+00, -1.7D-01, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -18.579834 6 Li s 14 18.407464 1 Li s + 104 -2.712801 6 Li py 15 2.613133 1 Li px + 17 2.563137 1 Li pz 103 2.475530 6 Li px + 16 2.420980 1 Li py 105 2.387894 6 Li pz + 43 -1.505815 3 H s 150 1.500412 8 H s + + Vector 23 Occ=0.000000D+00 E=-3.991770D-02 + MO Center= 1.1D-01, 1.2D+00, 1.3D-01, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.981869 6 Li s 131 -3.281328 7 Li s + 73 -3.250680 5 Li s 14 2.415975 1 Li s + 75 1.424757 5 Li py 133 1.427223 7 Li py + 103 -1.062264 6 Li px 105 -1.043677 6 Li pz + 15 0.848926 1 Li px 17 0.833029 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-3.913279D-02 + MO Center= 2.1D-02, 7.5D-01, 1.8D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -1.096889 7 Li px 74 1.089401 5 Li px + 76 1.091492 5 Li pz 134 -1.078041 7 Li pz + 103 0.251738 6 Li px 105 -0.243536 6 Li pz + 15 -0.236025 1 Li px 17 0.221848 1 Li pz + 13 -0.118603 1 Li pz 11 0.115549 1 Li px + + Vector 25 Occ=0.000000D+00 E=-3.618646D-02 + MO Center= 6.0D-03, -9.9D-01, -2.7D-03, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -3.054186 1 Li pz 103 -3.044222 6 Li px + 105 3.050637 6 Li pz 15 2.957295 1 Li px + 74 1.982261 5 Li px 76 1.987311 5 Li pz + 132 -1.985667 7 Li px 134 -1.941196 7 Li pz + 13 -0.750750 1 Li pz 101 0.749455 6 Li pz + + Vector 26 Occ=0.000000D+00 E=-3.433325D-02 + MO Center= -3.3D-03, -2.6D-01, 1.3D-02, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.522825 1 Li s 102 -13.505670 6 Li s + 103 3.837073 6 Li px 105 3.850419 6 Li pz + 15 3.773491 1 Li px 17 3.639724 1 Li pz + 16 -3.565363 1 Li py 104 3.317106 6 Li py + 132 -1.707150 7 Li px 134 -1.657054 7 Li pz + + Vector 27 Occ=0.000000D+00 E=-3.295574D-02 + MO Center= 6.6D-02, 9.7D-01, 1.7D-02, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.715995 1 Li s 131 -10.496121 7 Li s + 73 -10.371207 5 Li s 102 10.008327 6 Li s + 75 2.501022 5 Li py 133 2.480084 7 Li py + 104 1.230827 6 Li py 16 1.153358 1 Li py + 10 -0.784371 1 Li s 98 -0.761490 6 Li s + + Vector 28 Occ=0.000000D+00 E=-3.117721D-02 + MO Center= -2.4D-02, 1.9D-01, 2.3D-02, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.322174 5 Li s 131 -21.162649 7 Li s + 76 4.394392 5 Li pz 134 4.365907 7 Li pz + 74 -4.311042 5 Li px 132 -4.301477 7 Li px + 33 0.767598 2 H s 53 -0.769359 4 H s + 133 -0.675742 7 Li py 75 0.592243 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.030598D-02 + MO Center= -7.2D-03, 8.2D-01, 3.4D-03, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -16.301852 7 Li s 73 -16.159868 5 Li s + 102 16.086646 6 Li s 14 15.489891 1 Li s + 75 3.044569 5 Li py 133 3.012256 7 Li py + 10 2.672160 1 Li s 98 2.627713 6 Li s + 134 2.331349 7 Li pz 74 2.266531 5 Li px + + Vector 30 Occ=0.000000D+00 E=-2.803307D-02 + MO Center= 2.3D-02, 2.0D+00, 2.1D-02, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 47.736771 1 Li s 102 -47.128248 6 Li s + 15 5.082250 1 Li px 17 4.990634 1 Li pz + 103 4.900199 6 Li px 105 4.817614 6 Li pz + 43 -3.749846 3 H s 150 3.765562 8 H s + 104 -2.850297 6 Li py 16 2.639222 1 Li py + + Vector 31 Occ=0.000000D+00 E=-2.704482D-02 + MO Center= 5.1D-02, -3.6D-02, 5.5D-02, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -63.991340 6 Li s 14 62.424033 1 Li s + 15 7.487799 1 Li px 103 7.490910 6 Li px + 17 7.403742 1 Li pz 105 7.340312 6 Li pz + 150 -5.485440 8 H s 43 5.435175 3 H s + 104 -5.340348 6 Li py 16 4.526586 1 Li py + + Vector 32 Occ=0.000000D+00 E=-2.208703D-02 + MO Center= -6.6D-02, -2.0D+00, -5.9D-02, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 32.121082 5 Li s 131 -31.295763 7 Li s + 75 -6.373777 5 Li py 133 6.240033 7 Li py + 15 -4.576999 1 Li px 17 4.577235 1 Li pz + 105 4.576313 6 Li pz 103 -4.405300 6 Li px + 69 3.337016 5 Li s 127 -3.275391 7 Li s + + Vector 33 Occ=0.000000D+00 E=-2.187166D-02 + MO Center= -6.4D-02, -2.5D+00, -8.5D-02, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 43.362015 1 Li s 131 -42.847982 7 Li s + 102 42.409515 6 Li s 73 -41.903961 5 Li s + 104 7.798883 6 Li py 16 7.627351 1 Li py + 133 6.244539 7 Li py 75 6.103910 5 Li py + 17 4.136302 1 Li pz 15 4.062503 1 Li px + + Vector 34 Occ=0.000000D+00 E=-1.593174D-02 + MO Center= -5.3D-03, -2.9D-01, -5.1D-03, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -5.254425 6 Li px 105 5.247287 6 Li pz + 17 -5.158304 1 Li pz 15 4.957188 1 Li px + 132 -3.819926 7 Li px 76 3.800681 5 Li pz + 74 3.634271 5 Li px 134 -3.578541 7 Li pz + 13 1.098198 1 Li pz 101 -1.097356 6 Li pz + + Vector 35 Occ=0.000000D+00 E=-1.362715D-02 + MO Center= -1.9D-02, -1.0D+00, -1.8D-02, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.498933 1 Li s 102 -23.206558 6 Li s + 105 5.928980 6 Li pz 103 5.801097 6 Li px + 15 5.695135 1 Li px 17 5.645573 1 Li pz + 16 -5.431075 1 Li py 104 5.058396 6 Li py + 132 -2.506239 7 Li px 74 -2.418189 5 Li px + + Vector 36 Occ=0.000000D+00 E=-1.340076D-02 + MO Center= 1.4D-01, 3.2D+00, 1.6D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 46.210942 5 Li s 131 -45.706332 7 Li s + 75 -6.671820 5 Li py 133 6.508242 7 Li py + 134 6.531437 7 Li pz 74 -6.403899 5 Li px + 76 6.235697 5 Li pz 132 -6.017123 7 Li px + 15 -3.651025 1 Li px 103 -3.509937 6 Li px + + Vector 37 Occ=0.000000D+00 E=-1.173132D-02 + MO Center= -1.5D-02, 2.8D+00, 1.5D-01, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.485350 1 Li s 131 -29.134601 7 Li s + 73 -27.782865 5 Li s 102 27.751974 6 Li s + 69 5.211500 5 Li s 127 5.201656 7 Li s + 133 5.063303 7 Li py 98 -4.999868 6 Li s + 75 4.965582 5 Li py 10 -4.787572 1 Li s + + Vector 38 Occ=0.000000D+00 E=-1.060399D-02 + MO Center= -1.4D-03, -7.7D-01, -3.1D-02, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.419076 5 Li s 131 -19.937282 7 Li s + 127 -6.512920 7 Li s 69 6.398112 5 Li s + 76 4.210851 5 Li pz 74 -4.142835 5 Li px + 134 4.147592 7 Li pz 132 -4.084878 7 Li px + 71 -2.164243 5 Li py 129 2.172226 7 Li py + + Vector 39 Occ=0.000000D+00 E=-8.328114D-03 + MO Center= -4.5D-02, -1.6D+00, -4.6D-02, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.984322 1 Li s 131 -21.599059 7 Li s + 73 -21.451852 5 Li s 102 20.914954 6 Li s + 33 4.539812 2 H s 53 4.527488 4 H s + 104 4.239986 6 Li py 16 4.059829 1 Li py + 15 2.824519 1 Li px 17 2.798439 1 Li pz + + Vector 40 Occ=0.000000D+00 E=-1.224909D-03 + MO Center= 2.1D-04, -5.9D-01, -9.7D-04, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -112.943412 6 Li s 14 112.066515 1 Li s + 15 13.627685 1 Li px 17 13.463757 1 Li pz + 103 13.405684 6 Li px 105 13.166588 6 Li pz + 10 10.500776 1 Li s 98 -10.243130 6 Li s + 104 -8.773140 6 Li py 16 7.642757 1 Li py + + Vector 41 Occ=0.000000D+00 E= 4.991765D-03 + MO Center= -4.4D-02, -1.7D+00, -5.0D-02, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.346539 6 Li s 131 -10.445477 7 Li s + 73 -10.391486 5 Li s 14 8.724646 1 Li s + 69 -6.523364 5 Li s 127 -6.538094 7 Li s + 98 6.473043 6 Li s 10 6.032461 1 Li s + 100 3.309872 6 Li py 12 3.213070 1 Li py + + Vector 42 Occ=0.000000D+00 E= 1.104772D-02 + MO Center= 3.5D-03, 1.9D-01, 3.4D-03, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 -0.947131 7 Li px 72 0.922324 5 Li pz + 70 0.915505 5 Li px 130 -0.885359 7 Li pz + 132 0.707452 7 Li px 76 -0.696277 5 Li pz + 74 -0.692149 5 Li px 134 0.692621 7 Li pz + 13 0.655823 1 Li pz 99 0.641721 6 Li px + + Vector 43 Occ=0.000000D+00 E= 2.254688D-02 + MO Center= 2.4D-02, 1.3D+00, 1.9D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.712804 5 Li s 131 -20.756367 7 Li s + 69 -4.699808 5 Li s 127 4.674176 7 Li s + 76 3.791604 5 Li pz 134 3.801478 7 Li pz + 74 -3.711254 5 Li px 132 -3.704128 7 Li px + 33 -2.866743 2 H s 53 2.866554 4 H s + + Vector 44 Occ=0.000000D+00 E= 2.545942D-02 + MO Center= -3.1D-02, -9.3D-01, -3.6D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 65.218640 1 Li s 102 -64.655046 6 Li s + 10 17.563487 1 Li s 98 -17.489767 6 Li s + 15 6.883546 1 Li px 17 6.805863 1 Li pz + 103 6.693521 6 Li px 105 6.569834 6 Li pz + 11 5.524085 1 Li px 13 5.451131 1 Li pz + + Vector 45 Occ=0.000000D+00 E= 2.820725D-02 + MO Center= 3.5D-02, 5.3D-01, 2.7D-02, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 25.059681 6 Li s 73 -24.284798 5 Li s + 131 -24.237033 7 Li s 14 23.881635 1 Li s + 69 -7.675740 5 Li s 127 -7.687437 7 Li s + 98 4.463031 6 Li s 104 4.127281 6 Li py + 10 4.095869 1 Li s 16 3.929620 1 Li py + + Vector 46 Occ=0.000000D+00 E= 3.744365D-02 + MO Center= 2.3D-02, 4.8D-01, -7.1D-04, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -30.391743 7 Li s 73 30.069877 5 Li s + 127 -4.645798 7 Li s 69 4.505196 5 Li s + 53 4.459098 4 H s 33 -4.412205 2 H s + 75 -4.106787 5 Li py 133 4.110289 7 Li py + 134 3.431569 7 Li pz 74 -3.342079 5 Li px + + Vector 47 Occ=0.000000D+00 E= 3.901424D-02 + MO Center= -1.0D-02, 3.1D-01, 2.2D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.596576 5 Li s 127 6.537962 7 Li s + 102 -5.799824 6 Li s 14 -5.538200 1 Li s + 73 4.949618 5 Li s 131 4.725729 7 Li s + 98 -4.285127 6 Li s 10 -4.157422 1 Li s + 71 -2.709546 5 Li py 129 -2.706129 7 Li py + + Vector 48 Occ=0.000000D+00 E= 4.044309D-02 + MO Center= 2.5D-02, 8.4D-01, 3.5D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.420988 5 Li s 127 11.451099 7 Li s + 102 -6.428402 6 Li s 14 -5.944310 1 Li s + 43 -5.519636 3 H s 150 -5.277878 8 H s + 73 5.008209 5 Li s 131 4.833999 7 Li s + 10 -2.440130 1 Li s 130 -2.225149 7 Li pz + + Vector 49 Occ=0.000000D+00 E= 5.406310D-02 + MO Center= -9.5D-03, 3.8D-02, -1.5D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -21.385132 1 Li s 102 20.976632 6 Li s + 10 20.815068 1 Li s 98 -20.837421 6 Li s + 100 -4.441177 6 Li py 12 4.168577 1 Li py + 11 3.379215 1 Li px 13 3.337873 1 Li pz + 104 3.324126 6 Li py 16 -3.283068 1 Li py + + Vector 50 Occ=0.000000D+00 E= 6.162674D-02 + MO Center= -1.0D-01, -4.3D-01, -1.2D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.701789 1 Li pz 15 -2.625142 1 Li px + 13 -2.544383 1 Li pz 11 2.496913 1 Li px + 105 -2.489751 6 Li pz 103 2.467279 6 Li px + 101 2.304643 6 Li pz 99 -2.256611 6 Li px + 74 -1.897490 5 Li px 134 1.890205 7 Li pz + + Vector 51 Occ=0.000000D+00 E= 6.329708D-02 + MO Center= 7.3D-02, -1.3D+00, 6.9D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -16.487434 7 Li s 73 16.397393 5 Li s + 127 8.936751 7 Li s 69 -8.884491 5 Li s + 33 4.301558 2 H s 53 -4.319175 4 H s + 75 -2.593504 5 Li py 133 2.592022 7 Li py + 99 2.459664 6 Li px 101 -2.459584 6 Li pz + + Vector 52 Occ=0.000000D+00 E= 6.437863D-02 + MO Center= -7.3D-03, -1.3D+00, 3.3D-03, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -24.381633 6 Li s 14 22.658668 1 Li s + 98 12.602088 6 Li s 10 -11.881771 1 Li s + 150 6.694332 8 H s 43 -6.397083 3 H s + 103 3.339608 6 Li px 105 3.292576 6 Li pz + 15 3.150619 1 Li px 17 3.152929 1 Li pz + + Vector 53 Occ=0.000000D+00 E= 6.807306D-02 + MO Center= -1.1D-02, -5.2D-01, -2.2D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 28.681256 1 Li s 73 -27.182496 5 Li s + 131 -27.199564 7 Li s 102 26.077564 6 Li s + 69 19.255517 5 Li s 127 19.279144 7 Li s + 10 -16.916002 1 Li s 98 -16.273114 6 Li s + 43 -7.656969 3 H s 150 -6.997423 8 H s + + Vector 54 Occ=0.000000D+00 E= 7.191946D-02 + MO Center= -2.0D-02, -7.6D-01, -9.4D-03, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.033952 6 Li s 33 -8.072452 2 H s + 53 -8.021408 4 H s 14 -7.739707 1 Li s + 10 4.353869 1 Li s 150 4.095379 8 H s + 67 -1.772909 5 Li py 125 -1.764684 7 Li py + 11 1.607347 1 Li px 13 1.562844 1 Li pz + + Vector 55 Occ=0.000000D+00 E= 7.231190D-02 + MO Center= -2.0D-02, 2.0D-01, -1.5D-02, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.871140 1 Li s 102 -36.824039 6 Li s + 43 7.816010 3 H s 98 6.537894 6 Li s + 150 -6.161996 8 H s 15 5.419743 1 Li px + 103 5.364222 6 Li px 17 5.333974 1 Li pz + 105 5.302854 6 Li pz 10 -4.196022 1 Li s + + Vector 56 Occ=0.000000D+00 E= 7.562629D-02 + MO Center= -6.0D-04, -1.6D-01, -5.3D-03, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.056355 5 Li s 131 -6.953776 7 Li s + 127 -3.735912 7 Li s 69 3.602495 5 Li s + 53 -2.735004 4 H s 33 2.635624 2 H s + 71 -2.480874 5 Li py 129 2.489599 7 Li py + 76 1.681206 5 Li pz 134 1.652232 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 8.302652D-02 + MO Center= -6.6D-05, 2.7D-01, 3.7D-03, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -20.819005 7 Li s 73 20.692765 5 Li s + 127 5.885865 7 Li s 69 -5.820528 5 Li s + 53 5.300054 4 H s 33 -5.254675 2 H s + 134 3.156517 7 Li pz 74 -3.088101 5 Li px + 76 3.026797 5 Li pz 132 -3.006717 7 Li px + + Vector 58 Occ=0.000000D+00 E= 1.018314D-01 + MO Center= 1.7D-03, -4.4D-01, 1.4D-03, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -10.587004 5 Li s 127 -10.621455 7 Li s + 102 10.520050 6 Li s 14 9.942371 1 Li s + 73 -9.819451 5 Li s 131 -9.830815 7 Li s + 33 6.902464 2 H s 53 6.895963 4 H s + 43 5.414519 3 H s 150 5.291376 8 H s + + Vector 59 Occ=0.000000D+00 E= 1.130576D-01 + MO Center= -6.3D-03, -3.8D-01, -6.9D-03, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 50.662725 1 Li s 102 -50.821976 6 Li s + 10 13.002860 1 Li s 98 -12.988403 6 Li s + 15 5.598134 1 Li px 17 5.537714 1 Li pz + 103 5.468663 6 Li px 105 5.368408 6 Li pz + 104 -4.449907 6 Li py 11 4.294844 1 Li px + + Vector 60 Occ=0.000000D+00 E= 1.286316D-01 + MO Center= 1.1D-03, 3.2D-01, 6.6D-03, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.918555 6 Li s 131 -4.737378 7 Li s + 73 -4.687586 5 Li s 14 4.550716 1 Li s + 123 3.423713 7 Li s 65 3.405222 5 Li s + 126 -2.870899 7 Li pz 66 -2.808089 5 Li px + 68 2.816960 5 Li pz 124 2.789629 7 Li px + + Vector 61 Occ=0.000000D+00 E= 1.690637D-01 + MO Center= -7.9D-03, -7.1D-01, -1.1D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.318694 6 Li s 69 -7.934756 5 Li s + 127 -7.956357 7 Li s 14 7.692877 1 Li s + 73 -7.677204 5 Li s 131 -7.707193 7 Li s + 98 6.277343 6 Li s 10 6.065098 1 Li s + 100 3.089712 6 Li py 12 2.958852 1 Li py + + Vector 62 Occ=0.000000D+00 E= 1.737973D-01 + MO Center= 1.1D-02, 5.7D-01, 9.3D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.792756 5 Li dxy 145 -0.781131 7 Li dyz + 142 -0.755800 7 Li dxy 87 0.737866 5 Li dyz + 88 0.497701 5 Li dzz 141 -0.494128 7 Li dxx + 83 -0.462242 5 Li dxx 146 0.458207 7 Li dzz + 9 0.238632 1 Li pz 97 -0.237722 6 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.963177D-01 + MO Center= -8.3D-03, -2.8D-01, -9.1D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.776926 6 Li pz 7 0.753744 1 Li px + 95 -0.708801 6 Li px 9 -0.700518 1 Li pz + 28 0.576333 1 Li dyz 25 -0.564599 1 Li dxy + 116 -0.540740 6 Li dyz 113 0.531898 6 Li dxy + 146 0.498913 7 Li dzz 83 -0.493856 5 Li dxx + + Vector 64 Occ=0.000000D+00 E= 1.979362D-01 + MO Center= -2.7D-02, -6.6D-01, -3.5D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.759530 1 Li s 102 -7.793346 6 Li s + 42 2.686616 3 H s 149 -2.656218 8 H s + 98 2.631254 6 Li s 10 -2.314737 1 Li s + 43 2.229356 3 H s 150 -2.211189 8 H s + 94 1.378929 6 Li s 97 -1.317793 6 Li pz + + Vector 65 Occ=0.000000D+00 E= 1.989838D-01 + MO Center= 6.2D-03, 3.8D-01, 7.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.413900 5 Li s 131 -3.418874 7 Li s + 33 -3.062533 2 H s 53 3.055704 4 H s + 32 -1.075341 2 H s 52 1.038984 4 H s + 65 -0.875515 5 Li s 123 0.870290 7 Li s + 69 -0.845212 5 Li s 125 -0.832464 7 Li py + + Vector 66 Occ=0.000000D+00 E= 2.285169D-01 + MO Center= -4.8D-03, -3.7D-01, -1.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.231123 5 Li s 131 -6.220320 7 Li s + 33 -4.413171 2 H s 53 4.428790 4 H s + 52 1.880913 4 H s 32 -1.830625 2 H s + 127 1.827636 7 Li s 69 -1.797389 5 Li s + 65 -1.495978 5 Li s 123 1.481986 7 Li s + + Vector 67 Occ=0.000000D+00 E= 2.328871D-01 + MO Center= 2.6D-02, -2.4D-01, 2.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -5.463054 2 H s 52 -5.430735 4 H s + 98 5.409486 6 Li s 10 5.354076 1 Li s + 69 -3.737621 5 Li s 127 -3.695551 7 Li s + 125 -2.838352 7 Li py 67 -2.813522 5 Li py + 33 -2.407798 2 H s 53 -2.379943 4 H s + + Vector 68 Occ=0.000000D+00 E= 2.416917D-01 + MO Center= -1.9D-02, -7.2D-03, -1.0D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.939115 1 Li s 131 -10.688905 7 Li s + 73 -10.561998 5 Li s 102 10.096683 6 Li s + 69 6.745374 5 Li s 127 6.764326 7 Li s + 123 5.004359 7 Li s 10 -4.952069 1 Li s + 65 4.966072 5 Li s 98 -4.952774 6 Li s + + Vector 69 Occ=0.000000D+00 E= 2.529119D-01 + MO Center= -5.8D-03, -8.8D-01, -1.0D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -34.721488 6 Li s 14 34.491162 1 Li s + 94 8.607518 6 Li s 6 -8.536711 1 Li s + 7 -6.284422 1 Li px 95 -6.274302 6 Li px + 9 -6.196333 1 Li pz 97 -6.153865 6 Li pz + 15 3.718126 1 Li px 17 3.673739 1 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.585166D-01 + MO Center= -6.5D-03, -2.0D-02, -2.8D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.731958 5 Li s 127 8.700254 7 Li s + 10 -4.017268 1 Li s 98 -3.854098 6 Li s + 43 -3.575833 3 H s 150 -3.368579 8 H s + 33 -2.817982 2 H s 53 -2.802753 4 H s + 65 2.195776 5 Li s 123 2.201261 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.607232D-01 + MO Center= 1.5D-02, 8.3D-01, 1.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.581967 7 Li s 73 7.525606 5 Li s + 127 -4.931258 7 Li s 69 4.830808 5 Li s + 33 -2.289867 2 H s 53 2.292902 4 H s + 130 1.948715 7 Li pz 72 1.931625 5 Li pz + 128 -1.918763 7 Li px 70 -1.892173 5 Li px + + Vector 72 Occ=0.000000D+00 E= 2.695070D-01 + MO Center= -5.2D-03, -5.3D-01, -8.6D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.084481 6 Li dxx 117 -1.084730 6 Li dzz + 24 1.078236 1 Li dxx 29 -1.073997 1 Li dzz + 130 0.514856 7 Li pz 70 -0.509724 5 Li px + 9 -0.460149 1 Li pz 7 0.446695 1 Li px + 97 0.445053 6 Li pz 95 -0.433905 6 Li px + + Vector 73 Occ=0.000000D+00 E= 2.884932D-01 + MO Center= -3.2D-02, 2.2D-01, -2.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.104924 1 Li s 131 -6.528403 7 Li s + 73 -6.451855 5 Li s 102 4.506396 6 Li s + 123 4.285208 7 Li s 65 4.252898 5 Li s + 8 -3.657648 1 Li py 96 -3.597150 6 Li py + 126 -3.562235 7 Li pz 66 -3.476980 5 Li px + + Vector 74 Occ=0.000000D+00 E= 2.930213D-01 + MO Center= 3.0D-02, 5.3D-02, 3.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -21.657386 6 Li s 14 20.360273 1 Li s + 94 4.852603 6 Li s 6 -4.402210 1 Li s + 98 3.939525 6 Li s 95 -3.829156 6 Li px + 97 -3.761672 6 Li pz 10 -3.618718 1 Li s + 7 -3.590641 1 Li px 9 -3.542000 1 Li pz + + Vector 75 Occ=0.000000D+00 E= 3.069082D-01 + MO Center= -1.7D-02, -5.3D-02, -1.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -8.997554 6 Li s 10 8.875239 1 Li s + 14 -7.131517 1 Li s 102 7.085964 6 Li s + 149 4.013033 8 H s 42 -3.669535 3 H s + 11 1.791076 1 Li px 13 1.765927 1 Li pz + 99 1.754237 6 Li px 101 1.719234 6 Li pz + + Vector 76 Occ=0.000000D+00 E= 3.122467D-01 + MO Center= 7.2D-03, -4.6D-02, -4.8D-03, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.761007 5 Li s 131 -13.812627 7 Li s + 97 -3.333295 6 Li pz 9 -3.283090 1 Li pz + 95 3.270308 6 Li px 7 3.217734 1 Li px + 67 3.137214 5 Li py 125 -3.130515 7 Li py + 66 2.939736 5 Li px 126 -2.952606 7 Li pz + + Vector 77 Occ=0.000000D+00 E= 3.201838D-01 + MO Center= 3.5D-02, 7.8D-01, 3.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -6.368589 7 Li s 69 -6.307210 5 Li s + 43 5.992764 3 H s 150 5.834307 8 H s + 10 3.605376 1 Li s 14 -2.653671 1 Li s + 52 -2.615420 4 H s 32 -2.596719 2 H s + 98 2.596855 6 Li s 131 2.443139 7 Li s + + Vector 78 Occ=0.000000D+00 E= 3.461069D-01 + MO Center= -7.3D-03, 8.2D-01, -1.8D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.214589 5 Li s 131 -6.240564 7 Li s + 32 -5.286454 2 H s 52 5.283168 4 H s + 67 3.519853 5 Li py 125 -3.529016 7 Li py + 65 -3.446685 5 Li s 123 3.448345 7 Li s + 69 -2.470874 5 Li s 127 2.436943 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.576237D-01 + MO Center= 2.9D-02, 4.8D-01, 7.3D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.452460 6 Li s 131 -7.449107 7 Li s + 73 -7.375209 5 Li s 14 6.926102 1 Li s + 42 3.851311 3 H s 149 3.802917 8 H s + 67 -2.856455 5 Li py 125 -2.847303 7 Li py + 69 -2.441350 5 Li s 43 2.381834 3 H s + + Vector 80 Occ=0.000000D+00 E= 3.577767D-01 + MO Center= -4.4D-02, -2.0D-01, 7.9D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.518549 6 Li s 73 3.433674 5 Li s + 14 -3.101168 1 Li s 131 2.948930 7 Li s + 124 1.916076 7 Li px 97 -1.875748 6 Li pz + 9 1.834589 1 Li pz 66 -1.706755 5 Li px + 42 -1.649194 3 H s 149 -1.644436 8 H s + + Vector 81 Occ=0.000000D+00 E= 3.619299D-01 + MO Center= 2.7D-02, -1.7D-01, 2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.435011 5 Li s 131 -7.341322 7 Li s + 127 3.957184 7 Li s 69 -3.933402 5 Li s + 123 2.355239 7 Li s 65 -2.328942 5 Li s + 14 -2.237511 1 Li s 102 2.140141 6 Li s + 66 1.936368 5 Li px 124 1.802772 7 Li px + + Vector 82 Occ=0.000000D+00 E= 3.622950D-01 + MO Center= -6.6D-04, -1.7D-02, -3.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.978174 1 Li s 102 -15.087472 6 Li s + 8 -2.573299 1 Li py 17 2.553362 1 Li pz + 105 2.474511 6 Li pz 96 2.442998 6 Li py + 15 2.331599 1 Li px 103 2.254160 6 Li px + 12 2.069836 1 Li py 100 -2.003413 6 Li py + + Vector 83 Occ=0.000000D+00 E= 3.784167D-01 + MO Center= 8.2D-03, -2.0D-01, 9.3D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.710258 1 Li s 102 8.347990 6 Li s + 73 -8.133338 5 Li s 131 -8.112239 7 Li s + 98 -3.754557 6 Li s 94 -2.553709 6 Li s + 10 -2.450619 1 Li s 6 -2.394652 1 Li s + 32 -2.087523 2 H s 52 -1.990655 4 H s + + Vector 84 Occ=0.000000D+00 E= 3.894197D-01 + MO Center= -4.1D-04, -3.8D-01, -1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.711185 1 Li s 98 -9.361608 6 Li s + 102 -6.782966 6 Li s 14 5.887455 1 Li s + 8 3.278675 1 Li py 96 -3.013686 6 Li py + 99 2.627197 6 Li px 101 2.564383 6 Li pz + 11 2.518824 1 Li px 13 2.482360 1 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.934597D-01 + MO Center= -4.4D-02, -7.2D-01, -1.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.295972 2 H s 53 4.228603 4 H s + 127 -2.353145 7 Li s 32 -2.327510 2 H s + 69 -2.314152 5 Li s 149 1.992326 8 H s + 52 -1.962820 4 H s 94 1.718736 6 Li s + 42 1.670984 3 H s 98 1.453068 6 Li s + + Vector 86 Occ=0.000000D+00 E= 3.960860D-01 + MO Center= -2.0D-02, 2.6D-01, -2.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.765909 5 Li px 126 -1.773085 7 Li pz + 68 1.699291 5 Li pz 124 -1.702310 7 Li px + 113 -1.472585 6 Li dxy 116 1.476183 6 Li dyz + 97 1.435870 6 Li pz 95 -1.363975 6 Li px + 142 1.332650 7 Li dxy 28 -1.310870 1 Li dyz + + Vector 87 Occ=0.000000D+00 E= 3.968142D-01 + MO Center= 3.1D-02, -4.5D-01, -4.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -7.724951 4 H s 32 7.593681 2 H s + 131 -3.170075 7 Li s 73 3.112300 5 Li s + 7 2.632602 1 Li px 9 -2.643832 1 Li pz + 97 -2.397291 6 Li pz 95 2.319863 6 Li px + 53 2.050291 4 H s 33 -1.840453 2 H s + + Vector 88 Occ=0.000000D+00 E= 4.104469D-01 + MO Center= 6.0D-02, -9.3D-02, 7.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -5.354324 8 H s 42 5.104688 3 H s + 14 -3.658037 1 Li s 102 2.870881 6 Li s + 98 2.533394 6 Li s 150 2.526639 8 H s + 43 -1.650153 3 H s 66 1.502356 5 Li px + 126 1.506584 7 Li pz 10 -1.364208 1 Li s + + Vector 89 Occ=0.000000D+00 E= 4.157279D-01 + MO Center= 2.8D-01, -5.1D-02, -3.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.406515 5 Li s 127 6.734231 7 Li s + 10 -4.550073 1 Li s 98 -4.174491 6 Li s + 43 -3.824163 3 H s 131 -3.580721 7 Li s + 150 -3.437087 8 H s 33 -3.136712 2 H s + 52 2.636574 4 H s 67 2.360621 5 Li py + + Vector 90 Occ=0.000000D+00 E= 4.157424D-01 + MO Center= -3.6D-01, 2.4D-02, 2.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 8.898590 7 Li s 69 8.276290 5 Li s + 10 -5.504019 1 Li s 98 -5.096592 6 Li s + 43 -4.604773 3 H s 150 -4.216601 8 H s + 73 -3.735151 5 Li s 53 -2.788658 4 H s + 14 2.455561 1 Li s 32 2.322456 2 H s + + Vector 91 Occ=0.000000D+00 E= 4.421542D-01 + MO Center= -3.1D-02, -2.0D-01, -2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.828354 1 Li s 73 -3.585627 5 Li s + 131 -3.582757 7 Li s 102 3.389306 6 Li s + 149 2.874826 8 H s 42 2.715858 3 H s + 33 2.451895 2 H s 53 2.438733 4 H s + 10 -2.356623 1 Li s 126 2.159276 7 Li pz + + Vector 92 Occ=0.000000D+00 E= 4.435084D-01 + MO Center= -6.2D-03, -6.2D-01, -4.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.510739 1 Li pz 97 3.523073 6 Li pz + 7 3.481026 1 Li px 95 -3.420668 6 Li px + 116 2.213933 6 Li dyz 113 -2.172371 6 Li dxy + 25 2.151071 1 Li dxy 28 -2.073189 1 Li dyz + 66 1.798008 5 Li px 24 1.745129 1 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.468929D-01 + MO Center= 1.2D-02, 4.1D-01, 4.5D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 5.232443 3 H s 150 -5.058244 8 H s + 98 4.007210 6 Li s 42 -3.847846 3 H s + 149 3.438977 8 H s 10 -3.402778 1 Li s + 102 -3.353752 6 Li s 14 2.930477 1 Li s + 96 -2.164460 6 Li py 8 1.971554 1 Li py + + Vector 94 Occ=0.000000D+00 E= 4.614524D-01 + MO Center= 8.3D-03, -3.4D-01, 5.7D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.133242 7 Li s 73 5.103383 5 Li s + 67 -3.070677 5 Li py 125 3.053793 7 Li py + 69 -2.895240 5 Li s 127 2.896512 7 Li s + 53 2.220370 4 H s 33 -2.207487 2 H s + 86 2.010849 5 Li dyy 144 -1.999340 7 Li dyy + + Vector 95 Occ=0.000000D+00 E= 4.712692D-01 + MO Center= -1.0D-02, -2.9D-01, -6.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 4.653926 3 H s 32 4.514375 2 H s + 52 4.502993 4 H s 149 4.508359 8 H s + 33 -3.678465 2 H s 53 -3.662627 4 H s + 102 -2.461725 6 Li s 73 2.294357 5 Li s + 14 -2.282916 1 Li s 131 2.285856 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.928536D-01 + MO Center= -4.3D-04, -2.8D-01, -2.5D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.231693 6 Li s 14 9.176221 1 Li s + 42 -3.659059 3 H s 149 3.617415 8 H s + 8 -3.302387 1 Li py 96 3.233761 6 Li py + 6 2.906681 1 Li s 94 -2.883032 6 Li s + 10 2.847846 1 Li s 98 -2.792064 6 Li s + + Vector 97 Occ=0.000000D+00 E= 5.275014D-01 + MO Center= 1.4D-02, 2.2D-01, 1.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.329716 6 Li s 73 -4.998626 5 Li s + 131 -5.001265 7 Li s 14 4.602441 1 Li s + 96 -4.128831 6 Li py 67 -4.092657 5 Li py + 125 -4.062219 7 Li py 8 -3.866833 1 Li py + 126 -3.600093 7 Li pz 66 -3.522533 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.777613D-01 + MO Center= -2.9D-02, -9.1D-01, -3.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.909317 1 Li s 102 -24.575746 6 Li s + 6 -7.405446 1 Li s 7 -7.323180 1 Li px + 94 7.312337 6 Li s 9 -7.220687 1 Li pz + 95 -7.117937 6 Li px 97 -6.988075 6 Li pz + 26 -4.061774 1 Li dxz 114 3.930925 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.190920D-01 + MO Center= 5.4D-03, 4.6D-01, 1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.444853 7 Li s 73 12.311860 5 Li s + 126 -4.272837 7 Li pz 66 4.148827 5 Li px + 68 -4.063716 5 Li pz 124 4.048520 7 Li px + 67 4.026719 5 Li py 125 -4.012803 7 Li py + 143 -2.871043 7 Li dxz 85 2.836044 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.363503D-01 + MO Center= 1.1D-02, 3.0D-01, 9.4D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.235649 6 Li s 73 -6.977479 5 Li s + 14 6.913389 1 Li s 131 -6.872550 7 Li s + 65 4.809421 5 Li s 123 4.827739 7 Li s + 42 -3.686355 3 H s 149 -3.561945 8 H s + 68 3.272952 5 Li pz 126 -3.276063 7 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.070338D-01 + MO Center= 3.3D-02, 9.0D-01, 3.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.332868 2 H s 52 -3.340000 4 H s + 67 -2.218302 5 Li py 125 2.212407 7 Li py + 73 -1.838905 5 Li s 131 1.836947 7 Li s + 86 1.661845 5 Li dyy 144 -1.652562 7 Li dyy + 145 -1.352963 7 Li dyz 84 1.319426 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.361026D-01 + MO Center= -4.0D-03, 6.6D-01, 9.4D-04, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.770959 6 Li pz 95 -0.761865 6 Li px + 9 -0.740389 1 Li pz 7 0.727365 1 Li px + 49 -0.662355 3 H pz 47 0.645675 3 H px + 156 0.627282 8 H pz 154 -0.610534 8 H px + 124 -0.555983 7 Li px 141 -0.544917 7 Li dxx + + Vector 103 Occ=0.000000D+00 E= 8.404178D-01 + MO Center= 6.0D-03, 2.2D-01, 5.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.770956 5 Li s 127 3.778315 7 Li s + 6 -2.946368 1 Li s 94 -2.918158 6 Li s + 102 -2.156328 6 Li s 98 -2.100690 6 Li s + 10 -2.083249 1 Li s 42 -1.917916 3 H s + 126 -1.842920 7 Li pz 66 -1.802250 5 Li px + + Vector 104 Occ=0.000000D+00 E= 8.465967D-01 + MO Center= 5.4D-04, -5.7D-01, -6.6D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.629864 6 Li s 14 4.501956 1 Li s + 98 2.669817 6 Li s 10 -2.563188 1 Li s + 96 1.453948 6 Li py 43 1.391200 3 H s + 115 1.388215 6 Li dyy 8 -1.359771 1 Li py + 150 -1.331110 8 H s 27 -1.286994 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.530043D-01 + MO Center= 2.8D-04, -6.9D-01, -1.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.234237 2 H s 52 -3.243018 4 H s + 127 -0.967450 7 Li s 69 0.941938 5 Li s + 97 -0.884810 6 Li pz 95 0.867822 6 Li px + 9 -0.826153 1 Li pz 65 -0.825280 5 Li s + 112 -0.819418 6 Li dxx 123 0.822621 7 Li s + + Vector 106 Occ=0.000000D+00 E= 8.895257D-01 + MO Center= -1.3D-02, -3.1D-01, -1.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.033738 1 Li pz 7 1.020681 1 Li px + 97 0.990389 6 Li pz 24 0.967137 1 Li dxx + 29 -0.971201 1 Li dzz 95 -0.969790 6 Li px + 117 -0.938227 6 Li dzz 112 0.931927 6 Li dxx + 57 0.532590 4 H px 39 -0.527025 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.133951D-01 + MO Center= 1.3D-02, 7.5D-01, 2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.889668 6 Li s 73 -3.592069 5 Li s + 131 -3.592886 7 Li s 14 3.461587 1 Li s + 149 2.553763 8 H s 42 2.413134 3 H s + 6 2.135843 1 Li s 43 -2.099146 3 H s + 150 -2.063737 8 H s 94 1.994822 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.606074D-01 + MO Center= -4.6D-03, -2.2D-01, -7.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.451774 2 H s 52 -4.465848 4 H s + 123 -2.039450 7 Li s 65 2.024741 5 Li s + 33 -1.783856 2 H s 53 1.790207 4 H s + 67 -1.255937 5 Li py 125 1.239625 7 Li py + 85 -1.219236 5 Li dxz 143 1.224352 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.650143D-01 + MO Center= 2.1D-02, 8.2D-01, 2.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.630602 1 Li s 102 -15.603183 6 Li s + 42 3.216773 3 H s 149 -3.119967 8 H s + 7 -2.398372 1 Li px 9 -2.346850 1 Li pz + 95 -2.232575 6 Li px 96 2.177014 6 Li py + 97 -2.166690 6 Li pz 8 -2.025265 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.755793D-01 + MO Center= -1.3D-02, -5.0D-01, -1.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.569870 6 Li s 69 -2.287496 5 Li s + 127 -2.283407 7 Li s 6 2.236569 1 Li s + 14 1.858308 1 Li s 102 -1.735638 6 Li s + 33 1.530214 2 H s 53 1.525561 4 H s + 27 -1.206460 1 Li dyy 115 -0.924934 6 Li dyy + + Vector 111 Occ=0.000000D+00 E= 1.063914D+00 + MO Center= -4.4D-03, -1.3D-01, -5.4D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.168295 5 Li s 123 4.166435 7 Li s + 32 -3.105044 2 H s 52 -3.103809 4 H s + 127 -1.923981 7 Li s 69 -1.913432 5 Li s + 149 -1.917836 8 H s 42 -1.901375 3 H s + 10 1.673477 1 Li s 98 1.639240 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.079380D+00 + MO Center= -1.5D-02, -6.5D-01, -1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.867422 2 H s 52 2.856330 4 H s + 69 2.349870 5 Li s 127 2.357317 7 Li s + 10 -1.693897 1 Li s 98 -1.665821 6 Li s + 43 -1.536959 3 H s 149 1.483064 8 H s + 150 -1.488749 8 H s 42 1.434644 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.124879D+00 + MO Center= 2.6D-03, 4.2D-01, 3.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.814009 1 Li s 102 -3.805689 6 Li s + 6 2.727034 1 Li s 41 2.650454 3 H s + 148 -2.647222 8 H s 94 -2.611911 6 Li s + 10 1.663061 1 Li s 98 -1.648312 6 Li s + 47 1.140795 3 H px 154 1.134712 8 H px + + Vector 114 Occ=0.000000D+00 E= 1.133214D+00 + MO Center= 1.8D-02, -3.0D-01, -1.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.726630 1 Li dyz 110 0.723834 6 Li dyz + 19 0.714857 1 Li dxy 107 -0.711834 6 Li dxy + 81 0.608307 5 Li dyz 78 0.602483 5 Li dxy + 136 -0.600086 7 Li dxy 139 -0.567716 7 Li dyz + 116 -0.546158 6 Li dyz 28 0.531807 1 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.156499D+00 + MO Center= 3.9D-02, 7.0D-01, 3.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.785045 1 Li s 102 -2.582988 6 Li s + 98 -1.976540 6 Li s 41 -1.936091 3 H s + 148 1.910609 8 H s 10 1.709545 1 Li s + 150 1.462780 8 H s 43 -1.364930 3 H s + 149 1.317608 8 H s 42 -1.152154 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.168059D+00 + MO Center= -1.3D-02, -6.4D-03, -3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.592004 1 Li s 94 3.601407 6 Li s + 102 -3.411619 6 Li s 73 3.321653 5 Li s + 131 3.231605 7 Li s 14 -3.207747 1 Li s + 10 2.516280 1 Li s 98 2.349618 6 Li s + 65 -1.759099 5 Li s 33 -1.598783 2 H s + + Vector 117 Occ=0.000000D+00 E= 1.173736D+00 + MO Center= -2.4D-02, -2.3D-02, -1.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.168692 7 Li s 65 5.086379 5 Li s + 127 -2.252367 7 Li s 69 2.198626 5 Li s + 131 1.810522 7 Li s 73 -1.651246 5 Li s + 141 1.632994 7 Li dxx 88 -1.611996 5 Li dzz + 146 1.612737 7 Li dzz 83 -1.601186 5 Li dxx + + Vector 118 Occ=0.000000D+00 E= 1.212357D+00 + MO Center= 2.5D-04, 4.7D-01, 9.6D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.139808 7 Li s 73 2.103772 5 Li s + 123 1.758008 7 Li s 65 -1.714436 5 Li s + 126 -1.473008 7 Li pz 66 1.435897 5 Li px + 68 -1.368340 5 Li pz 124 1.350340 7 Li px + 33 1.315946 2 H s 53 -1.322034 4 H s + + Vector 119 Occ=0.000000D+00 E= 1.217534D+00 + MO Center= 9.5D-03, -2.0D-01, 8.1D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.239112 6 Li pz 95 -1.197903 6 Li px + 116 1.181137 6 Li dyz 7 1.139970 1 Li px + 113 -1.132571 6 Li dxy 9 -1.122989 1 Li pz + 25 1.083642 1 Li dxy 28 -1.058021 1 Li dyz + 142 0.946680 7 Li dxy 87 -0.934344 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.228386D+00 + MO Center= 5.3D-02, -8.9D-01, 4.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.032048 6 Li s 98 -3.964679 6 Li s + 6 3.762582 1 Li s 102 3.488498 6 Li s + 10 2.922109 1 Li s 14 -2.574636 1 Li s + 96 -1.681592 6 Li py 113 1.443384 6 Li dxy + 150 -1.436983 8 H s 116 1.390924 6 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.228648D+00 + MO Center= -5.2D-02, 6.5D-01, -5.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.661885 5 Li s 127 5.670519 7 Li s + 65 3.917993 5 Li s 123 3.917545 7 Li s + 10 -3.745081 1 Li s 43 -3.556156 3 H s + 14 3.247890 1 Li s 150 -3.128744 8 H s + 73 -2.687419 5 Li s 131 -2.679487 7 Li s + + Vector 122 Occ=0.000000D+00 E= 1.297781D+00 + MO Center= 1.1D-02, -2.9D-01, 2.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.165320 6 Li s 14 2.042735 1 Li s + 102 -1.975055 6 Li s 6 -1.954620 1 Li s + 148 -1.252414 8 H s 41 1.221319 3 H s + 10 -1.053789 1 Li s 96 0.982496 6 Li py + 98 0.981915 6 Li s 8 -0.909428 1 Li py + + Vector 123 Occ=0.000000D+00 E= 1.306877D+00 + MO Center= -4.0D-02, -4.5D-01, -4.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.784091 2 H s 53 2.777804 4 H s + 32 -2.397420 2 H s 52 -2.394808 4 H s + 6 1.843495 1 Li s 94 1.746055 6 Li s + 131 -1.161046 7 Li s 73 -1.139253 5 Li s + 102 1.142183 6 Li s 14 1.115641 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.316971D+00 + MO Center= 6.4D-03, -2.9D-01, -4.4D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.590496 1 Li dxx 23 -0.585013 1 Li dzz + 106 0.581872 6 Li dxx 111 -0.584015 6 Li dzz + 77 0.424549 5 Li dxx 156 -0.425884 8 H pz + 154 0.417435 8 H px 135 0.413290 7 Li dxx + 140 -0.414773 7 Li dzz 57 0.410009 4 H px + + Vector 125 Occ=0.000000D+00 E= 1.332154D+00 + MO Center= -7.4D-03, -4.6D-02, -1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.520816 5 Li s 123 -1.516764 7 Li s + 69 -0.950700 5 Li s 127 0.952733 7 Li s + 33 -0.840445 2 H s 79 -0.837562 5 Li dxz + 137 0.840575 7 Li dxz 53 0.831941 4 H s + 22 -0.645345 1 Li dyz 19 0.633632 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.362982D+00 + MO Center= -1.7D-02, 5.3D-02, -5.3D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.004947 6 Li s 123 -1.830244 7 Li s + 65 -1.816913 5 Li s 102 -1.492001 6 Li s + 131 1.371597 7 Li s 73 1.353461 5 Li s + 14 -1.270644 1 Li s 6 1.204835 1 Li s + 10 -0.857338 1 Li s 8 0.785932 1 Li py + + Vector 127 Occ=0.000000D+00 E= 1.365203D+00 + MO Center= -6.1D-04, -8.9D-01, -1.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.145632 1 Li s 94 -6.600383 6 Li s + 98 -2.176929 6 Li s 27 -2.159003 1 Li dyy + 115 2.158808 6 Li dyy 10 1.972700 1 Li s + 114 -1.706051 6 Li dxz 26 1.667586 1 Li dxz + 7 1.446314 1 Li px 9 1.415877 1 Li pz + + Vector 128 Occ=0.000000D+00 E= 1.377013D+00 + MO Center= 1.1D-02, 4.2D-01, 2.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.583873 3 H pz 47 0.574929 3 H px + 156 0.574184 8 H pz 154 -0.565030 8 H px + 135 -0.511739 7 Li dxx 82 0.501101 5 Li dzz + 77 -0.479615 5 Li dxx 140 0.476013 7 Li dzz + 78 0.456707 5 Li dxy 139 -0.457049 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.447640D+00 + MO Center= 1.3D-02, 8.2D-01, 1.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.656752 1 Li s 102 -5.478571 6 Li s + 41 -5.151403 3 H s 148 5.127496 8 H s + 150 -2.845521 8 H s 43 2.783741 3 H s + 154 -2.549866 8 H px 47 -2.529734 3 H px + 156 -2.506884 8 H pz 49 -2.490094 3 H pz + + Vector 130 Occ=0.000000D+00 E= 1.452538D+00 + MO Center= -1.7D-02, -7.3D-01, -2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.810032 7 Li s 73 4.777585 5 Li s + 123 -2.717957 7 Li s 65 2.673746 5 Li s + 33 -1.559742 2 H s 53 1.559645 4 H s + 144 1.524461 7 Li dyy 86 -1.510208 5 Li dyy + 146 1.419298 7 Li dzz 83 -1.385387 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.468194D+00 + MO Center= 6.3D-03, -2.7D-01, 2.4D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.879307 1 Li s 94 3.797164 6 Li s + 65 3.077741 5 Li s 123 3.019927 7 Li s + 102 -2.378665 6 Li s 69 -2.227254 5 Li s + 127 -2.221422 7 Li s 73 2.086072 5 Li s + 131 2.013105 7 Li s 10 1.872610 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.506608D+00 + MO Center= 6.5D-03, 6.5D-01, 1.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.781951 5 Li s 131 -1.769823 7 Li s + 65 0.828883 5 Li s 139 -0.822476 7 Li dyz + 123 -0.811374 7 Li s 78 0.791454 5 Li dxy + 81 -0.768766 5 Li dyz 136 0.770868 7 Li dxy + 79 0.617348 5 Li dxz 137 -0.610141 7 Li dxz + + Vector 133 Occ=0.000000D+00 E= 1.590064D+00 + MO Center= -2.9D-03, 8.6D-02, -2.2D-03, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.456421 5 Li s 123 12.461893 7 Li s + 6 11.922159 1 Li s 94 11.839158 6 Li s + 86 -4.672764 5 Li dyy 144 -4.677102 7 Li dyy + 88 -4.505426 5 Li dzz 83 -4.479428 5 Li dxx + 141 -4.497269 7 Li dxx 146 -4.497320 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.642070D+00 + MO Center= 1.8D-02, 8.0D-01, 9.6D-03, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.443052 5 Li s 123 -16.379546 7 Li s + 86 -6.602429 5 Li dyy 144 6.569480 7 Li dyy + 83 -6.347727 5 Li dxx 88 -6.329537 5 Li dzz + 146 6.340921 7 Li dzz 141 6.291312 7 Li dxx + 61 -3.112317 5 Li s 119 3.099423 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.699448D+00 + MO Center= 3.9D-02, -3.7D-01, 4.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.957597 6 Li s 6 12.996643 1 Li s + 123 -8.918850 7 Li s 65 -8.822174 5 Li s + 115 -5.916107 6 Li dyy 112 -5.601893 6 Li dxx + 117 -5.597082 6 Li dzz 27 -5.418513 1 Li dyy + 24 -5.161088 1 Li dxx 29 -5.167562 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.710641D+00 + MO Center= -7.1D-02, -1.1D+00, -7.4D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.261587 1 Li s 102 -16.049094 6 Li s + 6 13.844000 1 Li s 94 -12.926079 6 Li s + 24 -6.733949 1 Li dxx 29 -6.713208 1 Li dzz + 112 6.342598 6 Li dxx 117 6.316572 6 Li dzz + 27 -6.123452 1 Li dyy 115 5.769057 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.252158D+00 + MO Center= 4.0D-02, 1.4D+00, 4.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.584516 8 H s 41 5.552413 3 H s + 94 2.864463 6 Li s 6 -2.810014 1 Li s + 149 2.688919 8 H s 42 -2.673503 3 H s + 154 1.419607 8 H px 47 1.408680 3 H px + 156 1.395246 8 H pz 49 1.386004 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.398291D+00 + MO Center= 1.2D-02, 4.4D-01, 7.0D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.203756 4 H s 32 2.181515 2 H s + 42 -1.803723 3 H s 149 -1.719801 8 H s + 41 1.309360 3 H s 51 -1.295397 4 H s + 31 -1.281243 2 H s 148 1.207227 8 H s + 53 -0.932359 4 H s 33 -0.923649 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.489349D+00 + MO Center= -5.8D-03, -8.2D-01, -3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.967649 2 H s 52 -2.980882 4 H s + 51 2.124951 4 H s 31 -2.096524 2 H s + 131 -1.956320 7 Li s 73 1.908653 5 Li s + 53 1.295987 4 H s 33 -1.272151 2 H s + 50 -1.175249 4 H s 30 1.160325 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.496849D+00 + MO Center= -1.3D-02, 8.4D-02, 1.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.000213 6 Li s 73 -1.912854 5 Li s + 14 1.886562 1 Li s 131 -1.879734 7 Li s + 31 1.666709 2 H s 42 -1.630085 3 H s + 51 1.619048 4 H s 149 -1.544582 8 H s + 33 1.374020 2 H s 53 1.345602 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.146175D+00 MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229707 3 H s 148 0.229573 8 H s - 40 0.189304 3 H s 147 0.189159 8 H s - 42 0.167419 3 H s 149 0.167277 8 H s + 69 1.712057 5 Li s 127 1.716661 7 Li s + 14 1.580968 1 Li s 131 -1.472022 7 Li s + 73 -1.461034 5 Li s 102 1.305971 6 Li s + 43 -1.248306 3 H s 150 -1.174990 8 H s + 98 -1.076467 6 Li s 10 -1.069071 1 Li s - Vector 6 Occ=1.000000D+00 E=-4.672360D-01 - MO Center= -1.7D-02, -7.5D-01, -1.8D-02, r^2= 3.0D+00 + Vector 142 Occ=0.000000D+00 E= 3.473055D+00 + MO Center= -4.0D-03, -8.8D-01, -3.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.232685 2 H s 52 0.232434 4 H s - 6 0.206794 1 Li s 94 0.204097 6 Li s - 31 0.185293 2 H s 51 0.185086 4 H s + 6 1.557220 1 Li s 94 -1.538979 6 Li s + 102 1.515895 6 Li s 14 -1.500211 1 Li s + 98 1.127266 6 Li s 10 -1.104312 1 Li s + 54 -0.662164 4 H px 34 -0.652616 2 H px + 56 -0.651362 4 H pz 36 -0.642883 2 H pz - Vector 7 Occ=1.000000D+00 E=-4.287280D-01 - MO Center= -1.6D-02, -8.1D-01, -2.1D-02, r^2= 3.4D+00 + Vector 143 Occ=0.000000D+00 E= 3.484983D+00 + MO Center= -3.1D-02, -8.9D-01, -7.7D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.234631 2 H s 52 -0.234877 4 H s - 31 0.204815 2 H s 51 -0.204991 4 H s - 30 0.158725 2 H s 50 -0.158859 4 H s - 65 -0.157269 5 Li s 123 0.157075 7 Li s + 34 0.668940 2 H px 36 0.655421 2 H pz + 54 -0.657159 4 H px 56 -0.649629 4 H pz + 97 0.648411 6 Li pz 9 -0.645069 1 Li pz + 95 -0.641942 6 Li px 7 0.631819 1 Li px + 37 -0.594989 2 H px 39 -0.582579 2 H pz - Vector 8 Occ=1.000000D+00 E=-2.992646D-01 - MO Center= 2.1D-02, 9.5D-01, 2.6D-02, r^2= 4.8D+00 + Vector 144 Occ=0.000000D+00 E= 3.521508D+00 + MO Center= -2.0D-02, -9.2D-01, -1.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.471125 3 H s 149 -0.471890 8 H s - 150 -0.403790 8 H s 43 0.400337 3 H s - 98 -0.240306 6 Li s 10 0.237692 1 Li s - 94 -0.229024 6 Li s 6 0.225016 1 Li s - 41 0.152757 3 H s 148 -0.152868 8 H s + 65 1.311475 5 Li s 123 -1.315146 7 Li s + 73 -0.940043 5 Li s 131 0.939962 7 Li s + 35 -0.770694 2 H py 55 0.773133 4 H py + 38 0.735932 2 H py 58 -0.738258 4 H py + 67 -0.509185 5 Li py 125 0.507766 7 Li py - Vector 9 Occ=0.000000D+00 E=-1.506799D-01 - MO Center= 1.6D-02, 6.6D-01, 1.2D-02, r^2= 1.2D+01 + Vector 145 Occ=0.000000D+00 E= 3.541759D+00 + MO Center= -1.1D-02, -7.1D-01, -1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.592943 6 Li s 14 0.531956 1 Li s - 98 0.527475 6 Li s 73 -0.523962 5 Li s - 131 -0.525054 7 Li s 10 0.497343 1 Li s - 33 -0.375806 2 H s 53 -0.376606 4 H s - 69 0.221363 5 Li s 127 0.218786 7 Li s + 65 1.056435 5 Li s 123 1.050913 7 Li s + 14 0.924654 1 Li s 102 0.889076 6 Li s + 73 -0.880510 5 Li s 131 -0.875963 7 Li s + 35 0.853786 2 H py 55 0.858052 4 H py + 58 -0.797990 4 H py 38 -0.793640 2 H py - Vector 10 Occ=0.000000D+00 E=-1.316806D-01 - MO Center= 3.1D-02, 1.6D+00, 4.0D-02, r^2= 1.0D+01 + Vector 146 Occ=0.000000D+00 E= 3.603481D+00 + MO Center= 4.2D-03, 3.5D-01, 1.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.114319 5 Li s 127 -1.113750 7 Li s - 65 0.451280 5 Li s 123 -0.449901 7 Li s - 33 0.293182 2 H s 53 -0.292724 4 H s - 73 0.270220 5 Li s 131 -0.267971 7 Li s - 130 0.150550 7 Li pz + 6 1.589068 1 Li s 94 1.560627 6 Li s + 42 1.209347 3 H s 149 1.205494 8 H s + 98 -0.730886 6 Li s 10 -0.720958 1 Li s + 45 0.652573 3 H py 152 0.633891 8 H py + 43 -0.626148 3 H s 150 -0.620012 8 H s - Vector 11 Occ=0.000000D+00 E=-1.222559D-01 - MO Center= 1.7D-02, -2.1D+00, 8.3D-03, r^2= 6.9D+00 + Vector 147 Occ=0.000000D+00 E= 3.612423D+00 + MO Center= -6.6D-03, -7.1D-01, -2.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.450830 7 Li s 69 0.444767 5 Li s - 43 -0.296716 3 H s 123 0.295490 7 Li s - 65 0.293461 5 Li s 33 -0.282251 2 H s - 53 -0.280908 4 H s 98 -0.244525 6 Li s - 8 0.220836 1 Li py 96 0.220651 6 Li py + 52 -1.771550 4 H s 32 1.757826 2 H s + 65 1.036476 5 Li s 123 -1.040209 7 Li s + 53 0.567299 4 H s 33 -0.561848 2 H s + 56 0.544487 4 H pz 34 -0.529557 2 H px + 35 -0.517792 2 H py 36 0.513872 2 H pz - Vector 12 Occ=0.000000D+00 E=-1.189285D-01 - MO Center= 1.4D-01, 2.1D-01, -1.6D-01, r^2= 1.1D+01 + Vector 148 Occ=0.000000D+00 E= 3.677424D+00 + MO Center= 3.8D-02, 1.4D+00, 4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.250891 7 Li px 126 -0.245756 7 Li pz - 66 0.244395 5 Li px 68 0.243626 5 Li pz - 150 -0.182540 8 H s 10 -0.179094 1 Li s - 43 0.179842 3 H s 128 -0.165200 7 Li px - 9 0.164377 1 Li pz 130 -0.165082 7 Li pz + 65 1.889075 5 Li s 123 -1.893051 7 Li s + 73 -0.703449 5 Li s 131 0.702913 7 Li s + 153 -0.657539 8 H pz 46 -0.649845 3 H pz + 151 0.647165 8 H px 44 0.639005 3 H px + 49 0.629351 3 H pz 156 0.631257 8 H pz - Vector 13 Occ=0.000000D+00 E=-1.188882D-01 - MO Center= -3.3D-01, -9.8D-01, -2.7D-02, r^2= 1.1D+01 + Vector 149 Occ=0.000000D+00 E= 3.826919D+00 + MO Center= 1.9D-01, 1.1D+00, 1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.124437 8 H s 43 -1.113198 3 H s - 10 1.098085 1 Li s 98 -0.994696 6 Li s - 149 0.428287 8 H s 42 -0.415931 3 H s - 6 0.393917 1 Li s 94 -0.359328 6 Li s - 14 0.328347 1 Li s 102 -0.256219 6 Li s + 102 4.405862 6 Li s 14 -3.027941 1 Li s + 149 1.561358 8 H s 6 1.327221 1 Li s + 94 -1.294405 6 Li s 32 1.198744 2 H s + 52 1.190158 4 H s 152 1.110331 8 H py + 155 -1.071106 8 H py 96 -1.033765 6 Li py - Vector 14 Occ=0.000000D+00 E=-1.120289D-01 - MO Center= 1.1D-01, 7.4D-01, 1.2D-01, r^2= 1.2D+01 + Vector 150 Occ=0.000000D+00 E= 3.829707D+00 + MO Center= 3.2D-02, 1.5D+00, 3.9D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.085432 6 Li s 10 1.006573 1 Li s - 73 -0.729459 5 Li s 131 -0.732007 7 Li s - 102 0.705618 6 Li s 14 0.701494 1 Li s - 127 -0.615252 7 Li s 69 -0.611293 5 Li s - 33 -0.480352 2 H s 53 -0.481677 4 H s + 49 0.686974 3 H pz 46 -0.677424 3 H pz + 44 0.672290 3 H px 153 0.672901 8 H pz + 47 -0.661910 3 H px 154 0.663750 8 H px + 156 -0.663417 8 H pz 151 -0.657485 8 H px + 14 0.203126 1 Li s 68 -0.170208 5 Li pz - Vector 15 Occ=0.000000D+00 E=-7.421870D-02 - MO Center= 4.9D-02, 1.4D+00, 2.5D-02, r^2= 2.1D+01 + Vector 151 Occ=0.000000D+00 E= 3.830154D+00 + MO Center= -1.5D-01, 3.8D-01, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.658873 6 Li s 10 0.640303 1 Li s - 33 -0.528383 2 H s 53 -0.526998 4 H s - 131 0.430209 7 Li s 73 0.414799 5 Li s - 14 -0.401837 1 Li s 127 -0.315522 7 Li s - 69 -0.312433 5 Li s 102 -0.311025 6 Li s + 14 3.092952 1 Li s 32 2.092879 2 H s + 52 2.086837 4 H s 42 1.666052 3 H s + 69 1.289997 5 Li s 127 1.293750 7 Li s + 7 -1.050771 1 Li px 73 -1.054320 5 Li s + 131 -1.053085 7 Li s 9 -1.045183 1 Li pz - Vector 16 Occ=0.000000D+00 E=-6.742087D-02 - MO Center= -2.4D-02, -6.4D-01, -3.6D-04, r^2= 2.5D+01 + Vector 152 Occ=0.000000D+00 E= 4.289901D+00 + MO Center= 7.1D-03, 8.2D-02, 5.0D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.167147 5 Li s 131 -1.166459 7 Li s - 69 -0.463800 5 Li s 127 0.460566 7 Li s - 75 -0.359218 5 Li py 133 0.360155 7 Li py - 65 -0.350110 5 Li s 123 0.347244 7 Li s - 68 -0.259597 5 Li pz 124 0.255137 7 Li px + 65 2.639538 5 Li s 123 2.631003 7 Li s + 94 -1.564471 6 Li s 6 -1.532993 1 Li s + 60 -0.898427 5 Li s 118 -0.894651 7 Li s + 61 0.798998 5 Li s 119 0.796087 7 Li s + 89 0.741022 6 Li s 1 0.734140 1 Li s - Vector 17 Occ=0.000000D+00 E=-6.101966D-02 - MO Center= 2.5D-02, 1.9D+00, 3.3D-02, r^2= 3.4D+01 + Vector 153 Occ=0.000000D+00 E= 4.339633D+00 + MO Center= 1.2D-02, 8.8D-01, 2.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.641708 6 Li s 10 1.629649 1 Li s - 150 0.657328 8 H s 43 -0.631541 3 H s - 94 -0.363079 6 Li s 6 0.359319 1 Li s - 99 0.308015 6 Li px 101 0.304660 6 Li pz - 11 0.297122 1 Li px 13 0.291672 1 Li pz + 65 2.875912 5 Li s 123 -2.881695 7 Li s + 60 -1.158814 5 Li s 118 1.161298 7 Li s + 61 1.028105 5 Li s 119 -1.030809 7 Li s + 80 -0.695384 5 Li dyy 138 0.696345 7 Li dyy + 77 -0.674513 5 Li dxx 82 -0.676818 5 Li dzz - Vector 18 Occ=0.000000D+00 E=-5.128541D-02 - MO Center= 2.6D-02, 5.0D-01, 2.5D-02, r^2= 6.4D+01 + Vector 154 Occ=0.000000D+00 E= 4.342633D+00 + MO Center= -3.0D-02, -1.1D+00, -3.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.313623 5 Li s 131 1.311727 7 Li s - 102 -0.556786 6 Li s 103 0.432115 6 Li px - 15 -0.421810 1 Li px 105 0.423291 6 Li pz - 17 -0.416489 1 Li pz 104 -0.401870 6 Li py - 14 -0.354876 1 Li s 16 -0.349783 1 Li py + 6 3.368247 1 Li s 94 -3.334877 6 Li s + 14 -2.114357 1 Li s 102 2.097019 6 Li s + 1 -1.169073 1 Li s 89 1.156444 6 Li s + 98 1.146051 6 Li s 10 -1.131686 1 Li s + 2 1.064886 1 Li s 90 -1.054504 6 Li s - Vector 19 Occ=0.000000D+00 E=-4.408269D-02 - MO Center= 1.7D-01, 2.5D+00, -7.2D-02, r^2= 5.7D+01 + Vector 155 Occ=0.000000D+00 E= 4.400889D+00 + MO Center= -1.5D-03, -3.3D-01, -1.3D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.153051 5 Li s 131 -4.553202 7 Li s - 74 -1.368295 5 Li px 76 1.346502 5 Li pz - 134 1.317474 7 Li pz 132 -1.253165 7 Li px - 75 -1.127450 5 Li py 133 1.023323 7 Li py - 69 0.920692 5 Li s 127 -0.882115 7 Li s + 6 2.264861 1 Li s 94 2.273274 6 Li s + 65 2.110707 5 Li s 123 2.119451 7 Li s + 89 -0.894744 6 Li s 1 -0.884195 1 Li s + 90 0.735613 6 Li s 2 0.723929 1 Li s + 60 -0.715383 5 Li s 118 -0.716481 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.373190D-02 - MO Center= -2.7D-01, -3.6D+00, -3.6D-02, r^2= 5.9D+01 + Vector 156 Occ=0.000000D+00 E= 4.628788D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.461121 1 Li s 131 -11.313633 7 Li s - 73 -10.959137 5 Li s 102 10.653787 6 Li s - 16 2.558098 1 Li py 104 2.485377 6 Li py - 133 1.663994 7 Li py 75 1.605664 5 Li py - 134 1.536935 7 Li pz 74 1.425152 5 Li px - - Vector 21 Occ=0.000000D+00 E=-4.246046D-02 - MO Center= -8.4D-02, -3.8D+00, -1.1D-01, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -18.367255 6 Li s 14 17.893467 1 Li s - 104 -2.593208 6 Li py 15 2.513825 1 Li px - 17 2.460183 1 Li pz 103 2.423619 6 Li px - 105 2.336789 6 Li pz 16 2.283078 1 Li py - 43 -1.500981 3 H s 150 1.496426 8 H s - - Vector 22 Occ=0.000000D+00 E=-4.169875D-02 - MO Center= -4.9D-02, -7.1D-01, -5.4D-02, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.443519 5 Li s 131 -12.387293 7 Li s - 75 -2.538332 5 Li py 133 2.520101 7 Li py - 17 1.916365 1 Li pz 105 1.898150 6 Li pz - 15 -1.847381 1 Li px 103 -1.820703 6 Li px - 134 1.132635 7 Li pz 74 -1.105531 5 Li px - - Vector 23 Occ=0.000000D+00 E=-4.017306D-02 - MO Center= 6.2D-02, 1.2D+00, 7.7D-02, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -4.627907 6 Li s 73 4.274049 5 Li s - 131 4.288309 7 Li s 14 -3.813118 1 Li s - 75 -1.548084 5 Li py 133 -1.545358 7 Li py - 103 1.116095 6 Li px 105 1.098116 6 Li pz - 15 -1.017918 1 Li px 17 -1.003097 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-3.942737D-02 - MO Center= 2.6D-02, 5.8D-01, 2.7D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 1.043634 5 Li px 132 -1.045192 7 Li px - 76 1.027090 5 Li pz 134 -1.022143 7 Li pz - 105 -0.383058 6 Li pz 103 0.367640 6 Li px - 17 0.339450 1 Li pz 15 -0.333624 1 Li px - - Vector 25 Occ=0.000000D+00 E=-3.558547D-02 - MO Center= 1.0D-02, -8.6D-01, 3.9D-03, r^2= 4.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 3.398392 6 Li pz 17 -3.368185 1 Li pz - 103 -3.382269 6 Li px 15 3.282711 1 Li px - 132 -2.279290 7 Li px 74 2.254710 5 Li px - 76 2.259022 5 Li pz 134 -2.197915 7 Li pz - 13 -0.727492 1 Li pz 101 0.729616 6 Li pz - - Vector 26 Occ=0.000000D+00 E=-3.396062D-02 - MO Center= -1.3D-02, -2.2D-01, -1.4D-03, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -14.266634 6 Li s 14 13.977973 1 Li s - 103 4.105719 6 Li px 105 4.104310 6 Li pz - 15 4.004431 1 Li px 16 -3.936828 1 Li py - 17 3.878655 1 Li pz 104 3.656234 6 Li py - 132 -1.898703 7 Li px 74 -1.867980 5 Li px - - Vector 27 Occ=0.000000D+00 E=-3.302419D-02 - MO Center= 7.2D-02, 1.1D+00, 3.6D-02, r^2= 7.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.866358 1 Li s 73 -12.377160 5 Li s - 131 -12.426477 7 Li s 102 11.791792 6 Li s - 75 2.842087 5 Li py 133 2.815384 7 Li py - 104 1.513160 6 Li py 16 1.367320 1 Li py - 10 -0.842797 1 Li s 98 -0.789270 6 Li s - - Vector 28 Occ=0.000000D+00 E=-3.114298D-02 - MO Center= -2.0D-02, 2.1D-01, 1.6D-02, r^2= 7.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 22.097299 5 Li s 131 -21.807247 7 Li s - 76 4.499046 5 Li pz 134 4.457191 7 Li pz - 74 -4.422884 5 Li px 132 -4.395606 7 Li px - 133 -0.775744 7 Li py 33 0.740898 2 H s - 53 -0.736268 4 H s 75 0.673542 5 Li py - - Vector 29 Occ=0.000000D+00 E=-2.990865D-02 - MO Center= -2.1D-02, 8.8D-01, -1.0D-02, r^2= 4.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 18.026716 6 Li s 131 -17.970593 7 Li s - 73 -17.783994 5 Li s 14 16.823469 1 Li s - 75 3.242866 5 Li py 133 3.203720 7 Li py - 10 2.879693 1 Li s 98 2.801490 6 Li s - 134 2.470844 7 Li pz 74 2.374427 5 Li px - - Vector 30 Occ=0.000000D+00 E=-2.837373D-02 - MO Center= 2.9D-02, 9.1D-01, 2.3D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 33.002177 1 Li s 102 -32.120008 6 Li s - 150 4.219840 8 H s 43 -4.174012 3 H s - 15 3.412227 1 Li px 17 3.352373 1 Li pz - 103 3.244351 6 Li px 105 3.212878 6 Li pz - 10 2.195035 1 Li s 98 -2.163141 6 Li s - - Vector 31 Occ=0.000000D+00 E=-2.740921D-02 - MO Center= 7.8D-02, 6.0D-01, 8.3D-02, r^2= 7.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -79.033512 6 Li s 14 77.494472 1 Li s - 15 8.971700 1 Li px 103 8.945430 6 Li px - 17 8.859151 1 Li pz 105 8.764215 6 Li pz - 104 -6.269254 6 Li py 16 5.413917 1 Li py - 150 -3.934871 8 H s 43 3.869828 3 H s - - Vector 32 Occ=0.000000D+00 E=-2.237464D-02 - MO Center= -7.5D-02, -2.7D+00, -8.6D-02, r^2= 5.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 43.772181 1 Li s 73 -42.986128 5 Li s - 102 43.013731 6 Li s 131 -42.767594 7 Li s - 104 7.827163 6 Li py 16 7.662557 1 Li py - 75 6.066798 5 Li py 133 5.980643 7 Li py - 15 4.156454 1 Li px 17 4.095579 1 Li pz - - Vector 33 Occ=0.000000D+00 E=-2.186467D-02 - MO Center= -5.8D-02, -1.9D+00, -6.6D-02, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -34.255715 7 Li s 73 33.798494 5 Li s - 133 6.701673 7 Li py 75 -6.654545 5 Li py - 17 4.866317 1 Li pz 15 -4.760606 1 Li px - 105 4.760192 6 Li pz 103 -4.724434 6 Li px - 127 -3.309095 7 Li s 69 3.291349 5 Li s - - Vector 34 Occ=0.000000D+00 E=-1.554443D-02 - MO Center= -4.4D-03, -2.1D-01, -4.9D-03, r^2= 6.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 103 -5.291923 6 Li px 105 5.304110 6 Li pz - 17 -5.189613 1 Li pz 15 5.025743 1 Li px - 132 -3.891447 7 Li px 76 3.853661 5 Li pz - 74 3.688515 5 Li px 134 -3.620317 7 Li pz - 13 1.182604 1 Li pz 101 -1.178221 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-1.320804D-02 - MO Center= -1.3D-02, -8.8D-01, -1.3D-02, r^2= 6.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -20.569096 6 Li s 14 20.393033 1 Li s - 16 -5.689071 1 Li py 103 5.604114 6 Li px - 105 5.506931 6 Li pz 15 5.441283 1 Li px - 104 5.290332 6 Li py 17 5.193529 1 Li pz - 134 -2.564579 7 Li pz 76 -2.508183 5 Li pz - - Vector 36 Occ=0.000000D+00 E=-1.303093D-02 - MO Center= 1.4D-01, 2.9D+00, -3.7D-03, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 51.718621 5 Li s 131 -50.957269 7 Li s - 74 -7.400916 5 Li px 134 7.383676 7 Li pz - 76 7.140202 5 Li pz 132 -7.014250 7 Li px - 75 -6.703862 5 Li py 133 6.500465 7 Li py - 17 3.565726 1 Li pz 105 3.549819 6 Li pz - - Vector 37 Occ=0.000000D+00 E=-1.190570D-02 - MO Center= -3.0D-02, 2.5D+00, 1.4D-01, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 35.739924 1 Li s 131 -35.084595 7 Li s - 73 -33.643467 5 Li s 102 33.324709 6 Li s - 133 5.785663 7 Li py 75 5.662400 5 Li py - 104 5.493478 6 Li py 16 5.430663 1 Li py - 98 -5.058091 6 Li s 127 4.908812 7 Li s - - Vector 38 Occ=0.000000D+00 E=-1.046835D-02 - MO Center= 2.2D-03, -4.9D-01, -1.5D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 12.886483 5 Li s 131 -12.599692 7 Li s - 69 7.713544 5 Li s 127 -7.720691 7 Li s - 76 3.074392 5 Li pz 74 -3.005467 5 Li px - 134 3.018102 7 Li pz 132 -2.997722 7 Li px - 71 -2.590079 5 Li py 129 2.564943 7 Li py - - Vector 39 Occ=0.000000D+00 E=-8.464732D-03 - MO Center= -5.0D-02, -1.2D+00, -4.3D-02, r^2= 5.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 18.373264 1 Li s 131 -18.232553 7 Li s - 73 -18.001034 5 Li s 102 17.607442 6 Li s - 33 4.373442 2 H s 53 4.344752 4 H s - 104 3.629025 6 Li py 16 3.417145 1 Li py - 127 -3.243904 7 Li s 69 -3.150333 5 Li s - - Vector 40 Occ=0.000000D+00 E=-1.402927D-03 - MO Center= -3.1D-04, -4.8D-01, -1.0D-03, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -117.631423 6 Li s 14 116.662786 1 Li s - 15 14.018332 1 Li px 17 13.833808 1 Li pz - 103 13.793575 6 Li px 105 13.534143 6 Li pz - 10 11.065860 1 Li s 98 -10.687832 6 Li s - 104 -8.806956 6 Li py 16 7.689572 1 Li py - - Vector 41 Occ=0.000000D+00 E= 4.773311D-03 - MO Center= -4.4D-02, -1.7D+00, -5.2D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.948990 6 Li s 73 -11.912634 5 Li s - 131 -11.923324 7 Li s 14 9.193271 1 Li s - 69 -7.373633 5 Li s 127 -7.400936 7 Li s - 98 7.267825 6 Li s 10 6.554395 1 Li s - 100 3.551506 6 Li py 12 3.410549 1 Li py - - Vector 42 Occ=0.000000D+00 E= 1.126108D-02 - MO Center= 5.5D-03, 1.0D-01, 4.2D-03, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 -0.919898 7 Li px 72 0.909267 5 Li pz - 70 0.876415 5 Li px 130 -0.860426 7 Li pz - 13 0.704133 1 Li pz 101 -0.695674 6 Li pz - 99 0.689184 6 Li px 11 -0.685641 1 Li px - 132 0.669287 7 Li px 76 -0.652220 5 Li pz - - Vector 43 Occ=0.000000D+00 E= 2.373556D-02 - MO Center= 2.3D-02, 1.4D+00, 2.0D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 23.024734 5 Li s 131 -23.024690 7 Li s - 69 -4.352201 5 Li s 127 4.349092 7 Li s - 76 4.032305 5 Li pz 134 4.045911 7 Li pz - 74 -3.962860 5 Li px 132 -3.948722 7 Li px - 33 -3.014075 2 H s 53 3.008263 4 H s - - Vector 44 Occ=0.000000D+00 E= 2.561865D-02 - MO Center= -7.2D-03, -9.1D-01, -1.2D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 73.252407 1 Li s 102 -73.161071 6 Li s - 10 18.750584 1 Li s 98 -18.755293 6 Li s - 15 7.745239 1 Li px 17 7.642717 1 Li pz - 103 7.570335 6 Li px 105 7.417308 6 Li pz - 11 5.722166 1 Li px 13 5.639932 1 Li pz - - Vector 45 Occ=0.000000D+00 E= 2.805381D-02 - MO Center= 1.7D-02, 4.7D-01, 1.1D-02, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 25.834594 6 Li s 14 25.494389 1 Li s - 73 -25.376919 5 Li s 131 -25.391890 7 Li s - 69 -8.838609 5 Li s 127 -8.850058 7 Li s - 98 5.176296 6 Li s 10 5.052828 1 Li s - 104 4.274048 6 Li py 16 4.118755 1 Li py - - Vector 46 Occ=0.000000D+00 E= 3.789465D-02 - MO Center= 3.8D-02, 4.8D-01, -1.5D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -31.302069 7 Li s 73 31.066650 5 Li s - 127 -5.201809 7 Li s 69 5.017419 5 Li s - 53 4.424647 4 H s 33 -4.379171 2 H s - 75 -4.315512 5 Li py 133 4.298130 7 Li py - 134 3.421911 7 Li pz 74 -3.330993 5 Li px - - Vector 47 Occ=0.000000D+00 E= 3.921319D-02 - MO Center= -2.5D-02, 7.5D-02, 3.4D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.284451 5 Li s 127 9.187374 7 Li s - 98 -5.383685 6 Li s 102 -5.307893 6 Li s - 10 -5.252623 1 Li s 14 -4.368071 1 Li s - 73 4.044370 5 Li s 131 3.533374 7 Li s - 71 -2.759190 5 Li py 129 -2.751091 7 Li py - - Vector 48 Occ=0.000000D+00 E= 4.227988D-02 - MO Center= 3.0D-02, 9.8D-01, 4.1D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.415950 5 Li s 127 9.459366 7 Li s - 102 -6.405084 6 Li s 14 -5.735593 1 Li s - 43 -5.729800 3 H s 150 -5.484627 8 H s - 73 5.019722 5 Li s 131 4.985879 7 Li s - 72 2.087502 5 Li pz 128 2.063134 7 Li px - - Vector 49 Occ=0.000000D+00 E= 5.360588D-02 - MO Center= -2.2D-02, -2.1D-01, -2.2D-02, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -21.980986 1 Li s 102 21.261306 6 Li s - 10 20.411929 1 Li s 98 -20.511423 6 Li s - 150 4.799313 8 H s 43 -4.743220 3 H s - 100 -4.586070 6 Li py 12 4.282687 1 Li py - 11 3.359741 1 Li px 16 -3.371333 1 Li py - - Vector 50 Occ=0.000000D+00 E= 6.182964D-02 - MO Center= 7.3D-02, -7.0D-01, -5.1D-02, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -20.928901 6 Li s 14 19.483613 1 Li s - 98 15.794024 6 Li s 10 -15.330258 1 Li s - 150 6.630322 8 H s 43 -6.447970 3 H s - 11 -2.777002 1 Li px 101 -2.789100 6 Li pz - 99 -2.698765 6 Li px 13 -2.582734 1 Li pz - - Vector 51 Occ=0.000000D+00 E= 6.250926D-02 - MO Center= -2.8D-01, -3.8D-01, -1.7D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.947101 1 Li pz 13 -2.832668 1 Li pz - 15 -2.711606 1 Li px 11 2.619211 1 Li px - 103 2.487911 6 Li px 105 -2.341483 6 Li pz - 99 -2.257272 6 Li px 101 2.124385 6 Li pz - 134 2.014027 7 Li pz 74 -2.001132 5 Li px - - Vector 52 Occ=0.000000D+00 E= 6.364107D-02 - MO Center= 1.9D-01, -1.4D+00, 1.8D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.997542 7 Li s 73 15.893529 5 Li s - 127 9.321575 7 Li s 69 -9.269572 5 Li s - 33 4.336238 2 H s 53 -4.346836 4 H s - 101 -2.750089 6 Li pz 99 2.720053 6 Li px - 75 -2.564734 5 Li py 133 2.566299 7 Li py - - Vector 53 Occ=0.000000D+00 E= 6.767712D-02 - MO Center= -1.0D-02, -3.9D-01, -1.7D-02, r^2= 3.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 29.531282 1 Li s 73 -28.743306 5 Li s - 131 -28.733754 7 Li s 102 28.304105 6 Li s - 69 20.162335 5 Li s 127 20.181878 7 Li s - 10 -17.802050 1 Li s 98 -17.479540 6 Li s - 43 -8.141393 3 H s 150 -7.289246 8 H s - - Vector 54 Occ=0.000000D+00 E= 7.188963D-02 - MO Center= -1.2D-01, -4.0D-01, -1.1D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -34.470351 6 Li s 14 31.913493 1 Li s - 10 -6.625966 1 Li s 98 5.752491 6 Li s - 103 5.039134 6 Li px 105 4.970889 6 Li pz - 150 -4.960384 8 H s 15 4.903912 1 Li px - 17 4.810548 1 Li pz 33 4.358356 2 H s - - Vector 55 Occ=0.000000D+00 E= 7.212303D-02 - MO Center= 7.5D-02, -7.6D-01, 7.4D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 20.668822 1 Li s 102 -16.732843 6 Li s - 33 -7.638100 2 H s 53 -7.613499 4 H s - 98 4.576268 6 Li s 43 3.906928 3 H s - 15 2.937909 1 Li px 17 2.887251 1 Li pz - 103 2.696606 6 Li px 105 2.664591 6 Li pz - - Vector 56 Occ=0.000000D+00 E= 7.737270D-02 - MO Center= -5.1D-03, -5.2D-01, -6.8D-03, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.348316 5 Li s 131 -13.340005 7 Li s - 134 2.514299 7 Li pz 74 -2.473692 5 Li px - 76 2.484381 5 Li pz 132 -2.446951 7 Li px - 69 2.114036 5 Li s 127 -2.124518 7 Li s - 71 -1.952187 5 Li py 129 1.951561 7 Li py - - Vector 57 Occ=0.000000D+00 E= 8.454899D-02 - MO Center= 2.5D-03, 6.9D-01, 4.2D-03, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -19.664093 7 Li s 73 19.532620 5 Li s - 69 -7.098180 5 Li s 127 7.114762 7 Li s - 53 5.719218 4 H s 33 -5.674244 2 H s - 75 -2.792247 5 Li py 133 2.782851 7 Li py - 134 2.781116 7 Li pz 74 -2.710192 5 Li px - - Vector 58 Occ=0.000000D+00 E= 1.023302D-01 - MO Center= 7.3D-03, -2.2D-01, 1.1D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 11.862359 5 Li s 127 11.919674 7 Li s - 14 -10.332265 1 Li s 102 -10.035163 6 Li s - 73 9.781995 5 Li s 131 9.781766 7 Li s - 33 -6.370482 2 H s 53 -6.354446 4 H s - 43 -5.869570 3 H s 150 -5.648856 8 H s - - Vector 59 Occ=0.000000D+00 E= 1.146615D-01 - MO Center= -1.1D-02, -3.2D-01, -1.2D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -55.645894 6 Li s 14 55.218660 1 Li s - 10 13.483070 1 Li s 98 -13.446873 6 Li s - 15 6.066757 1 Li px 17 5.990837 1 Li pz - 103 5.961721 6 Li px 105 5.843782 6 Li pz - 104 -4.673310 6 Li py 6 -4.417364 1 Li s - - Vector 60 Occ=0.000000D+00 E= 1.330656D-01 - MO Center= -2.1D-03, 2.7D-01, 2.7D-03, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.401214 6 Li s 131 -5.217396 7 Li s - 73 -5.184732 5 Li s 14 5.039365 1 Li s - 65 3.717685 5 Li s 123 3.733221 7 Li s - 126 -3.030671 7 Li pz 66 -2.967010 5 Li px - 68 2.977918 5 Li pz 124 2.946607 7 Li px - - Vector 61 Occ=0.000000D+00 E= 1.685654D-01 - MO Center= -4.2D-03, -7.1D-01, -7.8D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.367925 6 Li s 69 -8.609124 5 Li s - 127 -8.633499 7 Li s 73 -8.441396 5 Li s - 131 -8.450321 7 Li s 14 8.181652 1 Li s - 98 7.011778 6 Li s 10 6.627150 1 Li s - 100 3.282726 6 Li py 12 3.121886 1 Li py - - Vector 62 Occ=0.000000D+00 E= 1.759519D-01 - MO Center= 1.1D-02, 5.5D-01, 9.5D-03, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.804407 5 Li dxy 145 -0.795037 7 Li dyz - 142 -0.767990 7 Li dxy 87 0.751475 5 Li dyz - 88 0.506478 5 Li dzz 141 -0.502590 7 Li dxx - 83 -0.470570 5 Li dxx 146 0.466331 7 Li dzz - 97 -0.257359 6 Li pz 9 0.256063 1 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.967168D-01 - MO Center= -3.1D-02, -6.6D-01, -3.1D-02, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.199792 1 Li s 102 -8.233068 6 Li s - 98 2.782447 6 Li s 42 2.552571 3 H s - 149 -2.532759 8 H s 10 -2.420758 1 Li s - 43 2.203487 3 H s 150 -2.161998 8 H s - 94 1.453025 6 Li s 6 -1.388250 1 Li s - - Vector 64 Occ=0.000000D+00 E= 1.985051D-01 - MO Center= -1.1D-02, -3.1D-01, -1.4D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -0.805225 6 Li px 97 0.804509 6 Li pz - 9 -0.780319 1 Li pz 7 0.755861 1 Li px - 28 0.587197 1 Li dyz 25 -0.572100 1 Li dxy - 113 0.541045 6 Li dxy 116 -0.543083 6 Li dyz - 88 0.491439 5 Li dzz 141 -0.490062 7 Li dxx - - Vector 65 Occ=0.000000D+00 E= 2.010188D-01 - MO Center= 1.3D-02, 3.6D-01, 9.9D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.899514 5 Li s 131 -3.910341 7 Li s - 33 -3.161539 2 H s 53 3.169047 4 H s - 32 -1.195350 2 H s 52 1.192956 4 H s - 65 -0.988361 5 Li s 123 0.984842 7 Li s - 67 0.935626 5 Li py 125 -0.936266 7 Li py - - Vector 66 Occ=0.000000D+00 E= 2.302638D-01 - MO Center= 2.1D-02, -1.8D-01, 4.1D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -5.313281 2 H s 52 -5.194363 4 H s - 98 5.130747 6 Li s 10 5.037806 1 Li s - 69 -3.573998 5 Li s 127 -3.490206 7 Li s - 125 -3.210626 7 Li py 67 -3.114011 5 Li py - 102 2.450251 6 Li s 131 -2.362191 7 Li s - - Vector 67 Occ=0.000000D+00 E= 2.305552D-01 - MO Center= 4.1D-03, -3.5D-01, -1.9D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 7.370400 5 Li s 131 -7.252251 7 Li s - 53 4.526600 4 H s 33 -4.429947 2 H s - 52 2.188120 4 H s 32 -1.915853 2 H s - 65 -1.747925 5 Li s 67 1.686309 5 Li py - 123 1.653310 7 Li s 127 1.600068 7 Li s - - Vector 68 Occ=0.000000D+00 E= 2.413446D-01 - MO Center= -2.1D-02, -1.0D-01, -1.7D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.768903 1 Li s 131 -11.373586 7 Li s - 73 -11.283056 5 Li s 102 10.711022 6 Li s - 69 7.485064 5 Li s 127 7.500572 7 Li s - 98 -5.890514 6 Li s 10 -5.802062 1 Li s - 123 5.202057 7 Li s 65 5.174644 5 Li s - - Vector 69 Occ=0.000000D+00 E= 2.524296D-01 - MO Center= -6.0D-03, -9.5D-01, -1.1D-02, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -37.567858 6 Li s 14 37.278699 1 Li s - 94 9.463727 6 Li s 6 -9.356508 1 Li s - 7 -6.566156 1 Li px 95 -6.571987 6 Li px - 9 -6.475661 1 Li pz 97 -6.451690 6 Li pz - 15 3.969343 1 Li px 17 3.918826 1 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.612579D-01 - MO Center= -7.6D-03, -2.0D-02, -4.3D-03, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.876620 5 Li s 127 8.828741 7 Li s - 10 -4.154182 1 Li s 98 -3.913419 6 Li s - 43 -3.327079 3 H s 150 -3.130926 8 H s - 33 -2.989078 2 H s 53 -2.966584 4 H s - 65 2.524249 5 Li s 123 2.534372 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.631382D-01 - MO Center= 1.6D-02, 7.9D-01, 1.4D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.766627 5 Li s 131 -8.782808 7 Li s - 127 -5.074842 7 Li s 69 4.968402 5 Li s - 53 2.039237 4 H s 33 -2.013631 2 H s - 72 1.992018 5 Li pz 128 -1.981323 7 Li px - 130 1.985797 7 Li pz 70 -1.934514 5 Li px - - Vector 72 Occ=0.000000D+00 E= 2.711212D-01 - MO Center= -7.8D-04, -5.4D-01, -4.5D-03, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.115016 1 Li dxx 29 -1.113450 1 Li dzz - 112 1.110667 6 Li dxx 117 -1.112291 6 Li dzz - 70 -0.554637 5 Li px 130 0.548234 7 Li pz - 9 -0.532685 1 Li pz 7 0.521975 1 Li px - 97 0.475834 6 Li pz 95 -0.471983 6 Li px - - Vector 73 Occ=0.000000D+00 E= 2.905345D-01 - MO Center= -3.7D-02, 1.9D-01, -3.2D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.349432 1 Li s 131 -6.588324 7 Li s - 73 -6.530690 5 Li s 102 4.472524 6 Li s - 123 4.095019 7 Li s 65 4.070642 5 Li s - 8 -3.608578 1 Li py 96 -3.552766 6 Li py - 126 -3.259973 7 Li pz 66 -3.184393 5 Li px - - Vector 74 Occ=0.000000D+00 E= 2.956150D-01 - MO Center= 3.8D-02, 5.6D-02, 3.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -20.169413 6 Li s 14 18.669890 1 Li s - 94 4.756917 6 Li s 98 4.433929 6 Li s - 6 -4.214798 1 Li s 10 -4.080703 1 Li s - 95 -3.586233 6 Li px 97 -3.516829 6 Li pz - 43 -3.363246 3 H s 7 -3.312426 1 Li px - - Vector 75 Occ=0.000000D+00 E= 3.041140D-01 - MO Center= 8.1D-03, 2.3D-02, 8.2D-04, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 15.032681 5 Li s 131 -15.059735 7 Li s - 67 3.749292 5 Li py 125 -3.722160 7 Li py - 97 -3.434125 6 Li pz 95 3.380803 6 Li px - 9 -3.339988 1 Li pz 7 3.286875 1 Li px - 65 -3.258434 5 Li s 126 -3.260684 7 Li pz - - Vector 76 Occ=0.000000D+00 E= 3.082324D-01 - MO Center= -1.8D-02, -8.3D-02, -1.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -9.657327 6 Li s 10 9.455578 1 Li s - 14 -7.199890 1 Li s 102 7.193896 6 Li s - 149 3.690244 8 H s 42 -3.312029 3 H s - 11 1.887947 1 Li px 13 1.861778 1 Li pz - 99 1.862669 6 Li px 101 1.823833 6 Li pz - - Vector 77 Occ=0.000000D+00 E= 3.234306D-01 - MO Center= 3.5D-02, 8.0D-01, 3.6D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 6.932242 7 Li s 69 6.888473 5 Li s - 43 -6.035109 3 H s 150 -5.861688 8 H s - 10 -4.214997 1 Li s 14 3.289043 1 Li s - 98 -3.157988 6 Li s 131 -3.107345 7 Li s - 73 -3.067570 5 Li s 102 2.975448 6 Li s - - Vector 78 Occ=0.000000D+00 E= 3.464818D-01 - MO Center= -2.6D-02, 8.8D-01, -1.9D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 5.578297 2 H s 52 -5.576564 4 H s - 73 -3.682971 5 Li s 131 3.692303 7 Li s - 67 -3.501078 5 Li py 125 3.514351 7 Li py - 65 2.911817 5 Li s 123 -2.914553 7 Li s - 69 1.448138 5 Li s 127 -1.424217 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.539676D-01 - MO Center= -1.6D-02, -3.4D-01, 1.1D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 2.265508 6 Li pz 7 2.222557 1 Li px - 9 -2.222651 1 Li pz 95 -2.202035 6 Li px - 124 -1.642042 7 Li px 11 -1.601345 1 Li px - 13 1.591557 1 Li pz 68 1.565275 5 Li pz - 101 -1.570244 6 Li pz 126 -1.527920 7 Li pz - - Vector 80 Occ=0.000000D+00 E= 3.574469D-01 - MO Center= 8.4D-02, -1.8D-01, 5.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 16.407340 6 Li s 14 -12.135042 1 Li s - 96 -3.700763 6 Li py 8 3.182811 1 Li py - 103 -2.548862 6 Li px 105 -2.468503 6 Li pz - 43 2.449522 3 H s 66 2.332227 5 Li px - 100 2.254957 6 Li py 126 2.265487 7 Li pz - - Vector 81 Occ=0.000000D+00 E= 3.587203D-01 - MO Center= -6.3D-02, 4.4D-01, -6.1D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.981001 1 Li s 73 -8.116964 5 Li s - 131 -8.089470 7 Li s 102 4.895544 6 Li s - 42 4.519778 3 H s 149 4.339476 8 H s - 125 -3.238886 7 Li py 67 -3.220973 5 Li py - 127 -3.140735 7 Li s 69 -3.122995 5 Li s - - Vector 82 Occ=0.000000D+00 E= 3.642825D-01 - MO Center= 1.8D-02, -3.9D-01, 8.5D-03, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 8.102237 5 Li s 131 -8.057604 7 Li s - 69 -4.484134 5 Li s 127 4.460025 7 Li s - 65 -3.015077 5 Li s 123 3.022963 7 Li s - 126 -1.839446 7 Li pz 66 1.815140 5 Li px - 68 -1.688064 5 Li pz 124 1.663159 7 Li px - - Vector 83 Occ=0.000000D+00 E= 3.809072D-01 - MO Center= -1.8D-03, -2.3D-01, 3.0D-04, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.712093 1 Li s 102 8.243052 6 Li s - 73 -8.122845 5 Li s 131 -8.138612 7 Li s - 98 -4.356528 6 Li s 10 -3.175452 1 Li s - 94 -2.571592 6 Li s 32 -2.531538 2 H s - 33 2.509207 2 H s 52 -2.502970 4 H s - - Vector 84 Occ=0.000000D+00 E= 3.918550D-01 - MO Center= -1.2D-02, -6.4D-01, -9.3D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.265551 2 H s 53 4.255402 4 H s - 127 -2.422367 7 Li s 69 -2.409442 5 Li s - 42 2.091869 3 H s 32 -1.944751 2 H s - 52 -1.877136 4 H s 6 1.822574 1 Li s - 10 1.742687 1 Li s 149 1.656650 8 H s - - Vector 85 Occ=0.000000D+00 E= 3.948687D-01 - MO Center= -1.5D-02, -3.9D-01, -2.6D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -10.646031 6 Li s 10 10.464792 1 Li s - 98 -10.291457 6 Li s 14 9.921817 1 Li s - 8 2.776207 1 Li py 11 2.662524 1 Li px - 13 2.635214 1 Li pz 96 -2.531072 6 Li py - 99 2.513309 6 Li px 101 2.469979 6 Li pz - - Vector 86 Occ=0.000000D+00 E= 3.980304D-01 - MO Center= -7.3D-02, -4.0D-01, -8.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 7.807478 2 H s 52 -7.837583 4 H s - 131 -4.083598 7 Li s 73 4.043917 5 Li s - 97 -2.621709 6 Li pz 95 2.578457 6 Li px - 9 -2.155926 1 Li pz 7 2.135879 1 Li px - 69 -1.769424 5 Li s 127 1.689012 7 Li s - - Vector 87 Occ=0.000000D+00 E= 3.989658D-01 - MO Center= 6.8D-02, 1.4D-01, 6.7D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 -2.006180 4 H s 32 1.994022 2 H s - 124 -1.727714 7 Li px 68 1.694669 5 Li pz - 66 1.630039 5 Li px 7 1.621719 1 Li px - 9 -1.622226 1 Li pz 126 -1.598929 7 Li pz - 28 -1.496605 1 Li dyz 25 1.449934 1 Li dxy - - Vector 88 Occ=0.000000D+00 E= 4.086016D-01 - MO Center= 4.1D-02, 6.1D-01, 5.8D-02, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 6.429707 8 H s 42 -6.212294 3 H s - 14 5.806110 1 Li s 102 -5.091283 6 Li s - 150 -3.341181 8 H s 43 2.871993 3 H s - 66 -1.748695 5 Li px 126 -1.746156 7 Li pz - 124 -1.698231 7 Li px 68 -1.649123 5 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.193542D-01 - MO Center= -1.5D-02, -7.1D-02, -7.6D-03, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.532575 4 H s 33 3.511554 2 H s - 73 -2.825262 5 Li s 131 2.807666 7 Li s - 67 -2.178706 5 Li py 125 2.186602 7 Li py - 32 2.020041 2 H s 52 -1.991888 4 H s - 144 -1.783795 7 Li dyy 86 1.770150 5 Li dyy - - Vector 90 Occ=0.000000D+00 E= 4.246496D-01 - MO Center= -2.6D-02, 3.3D-01, -2.6D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 11.572311 5 Li s 127 11.612047 7 Li s - 10 -7.196427 1 Li s 98 -7.097836 6 Li s - 43 -5.960910 3 H s 150 -5.525286 8 H s - 131 -2.731790 7 Li s 14 2.704915 1 Li s - 73 -2.679335 5 Li s 130 -2.450632 7 Li pz - - Vector 91 Occ=0.000000D+00 E= 4.393793D-01 - MO Center= -2.0D-02, 2.4D-01, -2.6D-02, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.920435 1 Li s 43 4.722373 3 H s - 102 -4.337603 6 Li s 150 -4.306402 8 H s - 98 3.079221 6 Li s 10 -2.874175 1 Li s - 149 2.779397 8 H s 42 -2.401918 3 H s - 8 1.669618 1 Li py 27 1.677164 1 Li dyy - - Vector 92 Occ=0.000000D+00 E= 4.411982D-01 - MO Center= 1.5D-02, -3.0D-01, 1.4D-02, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 4.015899 6 Li s 73 -3.499613 5 Li s - 131 -3.482378 7 Li s 14 3.029248 1 Li s - 42 2.939038 3 H s 33 2.316547 2 H s - 53 2.301898 4 H s 149 2.125745 8 H s - 68 -2.017466 5 Li pz 124 -1.986018 7 Li px - - Vector 93 Occ=0.000000D+00 E= 4.485073D-01 - MO Center= -4.3D-02, -5.5D-01, -3.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -3.672735 1 Li pz 7 3.612993 1 Li px - 97 3.583126 6 Li pz 95 -3.530392 6 Li px - 116 2.275352 6 Li dyz 28 -2.244044 1 Li dyz - 113 -2.233853 6 Li dxy 25 2.214101 1 Li dxy - 29 -1.799028 1 Li dzz 24 1.777709 1 Li dxx - - Vector 94 Occ=0.000000D+00 E= 4.659105D-01 - MO Center= 2.6D-02, -3.2D-01, 2.0D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -4.983951 7 Li s 73 4.951866 5 Li s - 67 -3.090197 5 Li py 69 -3.068819 5 Li s - 125 3.080364 7 Li py 127 3.075673 7 Li s - 97 2.216544 6 Li pz 53 2.197883 4 H s - 33 -2.175666 2 H s 95 -2.180279 6 Li px - - Vector 95 Occ=0.000000D+00 E= 4.748430D-01 - MO Center= -1.5D-02, -2.3D-01, -5.8D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 4.828856 3 H s 149 4.676054 8 H s - 32 4.312144 2 H s 52 4.296341 4 H s - 33 -3.654253 2 H s 53 -3.634491 4 H s - 102 -2.550903 6 Li s 73 2.356490 5 Li s - 131 2.329602 7 Li s 14 -2.292611 1 Li s - - Vector 96 Occ=0.000000D+00 E= 4.919817D-01 - MO Center= -3.5D-03, -5.4D-01, -6.7D-03, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -10.592277 6 Li s 14 10.499302 1 Li s - 96 4.005799 6 Li py 8 -3.983112 1 Li py - 98 -3.948190 6 Li s 10 3.910248 1 Li s - 42 -2.601806 3 H s 149 2.565409 8 H s - 6 2.488564 1 Li s 114 -2.473520 6 Li dxz - - Vector 97 Occ=0.000000D+00 E= 5.314146D-01 - MO Center= 2.0D-02, 2.3D-01, 2.2D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.951819 6 Li s 73 -5.515200 5 Li s - 131 -5.526505 7 Li s 14 5.037331 1 Li s - 96 -4.369062 6 Li py 67 -4.154577 5 Li py - 125 -4.123030 7 Li py 8 -4.078613 1 Li py - 126 -3.768543 7 Li pz 66 -3.686612 5 Li px + 102 -2.168416 6 Li s 14 2.133167 1 Li s + 41 -1.786676 3 H s 148 1.787170 8 H s + 42 -1.510579 3 H s 149 1.508979 8 H s + 154 -1.124876 8 H px 47 -1.119083 3 H px + 43 1.113257 3 H s 156 -1.106918 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283853D+00 - MO Center= 1.2D+00, 8.5D-01, -1.2D+00, r^2= 3.4D-01 + Vector 1 Occ=1.000000D+00 E=-2.287459D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.615642 5 Li s 61 0.396799 5 Li s + 60 0.615894 5 Li s 61 0.397196 5 Li s + 118 0.078510 7 Li s 65 0.068994 5 Li s + 86 -0.054292 5 Li dyy 83 -0.053206 5 Li dxx + 88 -0.053168 5 Li dzz 119 0.051255 7 Li s + 66 0.035970 5 Li px 68 -0.035649 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.283644D+00 - MO Center= -1.2D+00, 8.4D-01, 1.2D+00, r^2= 3.4D-01 + Vector 2 Occ=1.000000D+00 E=-2.287291D+00 + MO Center= -1.2D+00, 8.7D-01, 1.3D+00, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.615683 7 Li s 119 0.396658 7 Li s + 118 0.615931 7 Li s 119 0.397040 7 Li s + 60 -0.078809 5 Li s 123 0.072567 7 Li s + 144 -0.055384 7 Li dyy 146 -0.053720 7 Li dzz + 141 -0.053068 7 Li dxx 61 -0.050178 5 Li s + 126 0.035259 7 Li pz 124 -0.033703 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.270432D+00 - MO Center= -1.6D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.266056D+00 + MO Center= -2.6D-01, -1.1D+00, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.471828 1 Li s 89 0.402161 6 Li s - 2 0.304063 1 Li s 90 0.259522 6 Li s + 1 0.492685 1 Li s 89 0.376377 6 Li s + 2 0.317807 1 Li s 90 0.243468 6 Li s + 6 0.074087 1 Li s 94 0.066933 6 Li s + 24 -0.045179 1 Li dxx 29 -0.045170 1 Li dzz + 27 -0.043717 1 Li dyy 10 0.037082 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.269546D+00 - MO Center= 1.2D-01, -1.1D+00, 1.2D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.265272D+00 + MO Center= 2.2D-01, -1.1D+00, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.472655 6 Li s 1 -0.403123 1 Li s - 90 0.302126 6 Li s 14 -0.276556 1 Li s - 102 0.277593 6 Li s 2 -0.257344 1 Li s + 89 0.493419 6 Li s 1 -0.377334 1 Li s + 90 0.315652 6 Li s 14 -0.249336 1 Li s + 102 0.248953 6 Li s 2 -0.240718 1 Li s + 98 0.078877 6 Li s 10 -0.070953 1 Li s + 112 -0.051148 6 Li dxx 117 -0.050803 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.442189D-01 - MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 9.8D-01 + Vector 5 Occ=1.000000D+00 E=-6.640948D-01 + MO Center= 3.4D-02, 1.4D+00, 4.1D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.240066 3 H s 148 0.240157 8 H s - 40 0.183238 3 H s 147 0.183106 8 H s - 42 0.181493 3 H s 149 0.180204 8 H s + 41 0.240770 3 H s 148 0.240771 8 H s + 40 0.190332 3 H s 147 0.190193 8 H s + 42 0.181695 3 H s 149 0.180429 8 H s + 65 0.073454 5 Li s 123 0.073410 7 Li s + 43 -0.065780 3 H s 69 0.065998 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.664453D-01 - MO Center= -1.7D-02, -7.9D-01, -1.9D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.633844D-01 + MO Center= -1.7D-02, -8.1D-01, -1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.245643 2 H s 52 0.245368 4 H s - 31 0.189552 2 H s 51 0.189346 4 H s - 6 0.184393 1 Li s 94 0.183249 6 Li s + 32 0.244830 2 H s 52 0.244573 4 H s + 31 0.188881 2 H s 51 0.188620 4 H s + 6 0.181952 1 Li s 94 0.181269 6 Li s + 30 0.148477 2 H s 50 0.148294 4 H s + 65 0.105940 5 Li s 123 0.106073 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.290040D-01 - MO Center= -1.6D-02, -8.3D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.231620D-01 + MO Center= -1.5D-02, -8.3D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.257841 2 H s 52 -0.258082 4 H s - 31 0.210592 2 H s 51 -0.210761 4 H s - 30 0.161759 2 H s 50 -0.161887 4 H s + 32 0.259810 2 H s 52 -0.260114 4 H s + 31 0.209995 2 H s 51 -0.210166 4 H s + 30 0.161740 2 H s 50 -0.161902 4 H s + 65 -0.129425 5 Li s 123 0.129197 7 Li s + 73 -0.068115 5 Li s 131 0.068406 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.529211D-01 - MO Center= 3.9D-03, 4.4D-01, 5.9D-03, r^2= 7.3D+00 + Vector 8 Occ=0.000000D+00 E=-1.489314D-01 + MO Center= 2.6D-03, 4.1D-01, 4.6D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.805858 6 Li s 14 0.786040 1 Li s - 42 0.338581 3 H s 149 -0.336665 8 H s - 6 0.246747 1 Li s 94 -0.245406 6 Li s - 10 0.240199 1 Li s 98 -0.241168 6 Li s + 102 -0.848208 6 Li s 14 0.830779 1 Li s + 42 0.344675 3 H s 149 -0.343028 8 H s + 98 -0.249969 6 Li s 10 0.248356 1 Li s + 6 0.246134 1 Li s 94 -0.244378 6 Li s + 43 0.137762 3 H s 150 -0.136098 8 H s - Vector 9 Occ=0.000000D+00 E=-1.216008D-01 - MO Center= 1.7D-02, 4.5D-01, 4.4D-03, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.215791D-01 + MO Center= 2.9D-02, 7.8D-01, 1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.167950 6 Li s 33 0.163369 2 H s - 53 0.162639 4 H s 65 0.161103 5 Li s - 123 0.158682 7 Li s + 65 0.206614 5 Li s 123 0.203666 7 Li s + 69 0.181809 5 Li s 127 0.178613 7 Li s + 33 0.158596 2 H s 53 0.157955 4 H s + 52 -0.114356 4 H s 32 -0.113428 2 H s + 126 0.102403 7 Li pz 66 0.100666 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.142161D-01 - MO Center= -2.9D-02, -1.9D+00, -5.6D-02, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E=-1.124006D-01 + MO Center= -3.6D-02, -2.1D+00, -6.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.468916 1 Li s 102 0.469642 6 Li s - 73 -0.445509 5 Li s 131 -0.436486 7 Li s - 69 -0.389578 5 Li s 127 -0.382743 7 Li s - 10 0.333270 1 Li s 65 -0.332605 5 Li s - 98 0.328867 6 Li s 123 -0.326596 7 Li s + 14 0.493599 1 Li s 102 0.493000 6 Li s + 73 -0.454221 5 Li s 131 -0.445279 7 Li s + 69 -0.373727 5 Li s 127 -0.366530 7 Li s + 10 0.335619 1 Li s 98 0.328757 6 Li s + 65 -0.314089 5 Li s 123 -0.307693 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.100531D-01 - MO Center= 2.3D-02, 1.5D+00, 6.1D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.107960D-01 + MO Center= 2.2D-02, 1.5D+00, 6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.834440 7 Li s 73 0.827786 5 Li s - 127 -0.539695 7 Li s 69 0.533894 5 Li s - 123 -0.463218 7 Li s 65 0.458450 5 Li s - 32 0.188250 2 H s 52 -0.188052 4 H s - 33 0.161772 2 H s 53 -0.162136 4 H s + 131 -0.775172 7 Li s 73 0.767640 5 Li s + 127 -0.516648 7 Li s 69 0.510017 5 Li s + 123 -0.465488 7 Li s 65 0.460207 5 Li s + 32 0.179559 2 H s 52 -0.179401 4 H s + 33 0.154561 2 H s 53 -0.154343 4 H s - Vector 12 Occ=0.000000D+00 E=-9.038728D-02 - MO Center= -2.0D-02, -1.4D-01, -2.2D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.896150D-02 + MO Center= -1.8D-02, -9.8D-02, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.221638 1 Li pz 97 0.219904 6 Li pz - 7 0.218204 1 Li px 95 -0.216483 6 Li px - 13 -0.171405 1 Li pz 101 0.171811 6 Li pz - 11 0.169162 1 Li px 99 -0.168754 6 Li px - 124 0.167106 7 Li px 68 -0.164813 5 Li pz + 9 -0.213554 1 Li pz 97 0.212080 6 Li pz + 7 0.209796 1 Li px 95 -0.208378 6 Li px + 13 -0.168078 1 Li pz 101 0.167720 6 Li pz + 124 0.168440 7 Li px 11 0.165387 1 Li px + 66 -0.164347 5 Li px 68 -0.165100 5 Li pz - Vector 13 Occ=0.000000D+00 E=-8.646252D-02 - MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-8.392860D-02 + MO Center= -5.6D-01, -1.1D+00, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.779670 1 Li s 102 -1.352706 6 Li s - 10 1.097533 1 Li s 98 -0.995238 6 Li s - 43 -0.883834 3 H s 150 0.828649 8 H s - 6 0.366168 1 Li s 42 -0.345092 3 H s - 94 -0.321717 6 Li s 149 0.319453 8 H s + 14 2.085675 1 Li s 10 1.146460 1 Li s + 102 -1.050115 6 Li s 43 -0.958562 3 H s + 98 -0.896653 6 Li s 150 0.808856 8 H s + 73 -0.519994 5 Li s 131 -0.519240 7 Li s + 6 0.362876 1 Li s 42 -0.361899 3 H s - Vector 14 Occ=0.000000D+00 E=-8.399275D-02 - MO Center= 2.5D-01, 3.8D-01, 2.4D-01, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-8.303018D-02 + MO Center= 5.5D-01, 3.1D-01, 5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.994679 6 Li s 73 -1.793375 5 Li s - 131 -1.799719 7 Li s 14 1.584136 1 Li s - 98 0.635077 6 Li s 33 -0.456513 2 H s - 53 -0.457644 4 H s 150 -0.385671 8 H s - 10 0.344927 1 Li s 104 0.299814 6 Li py + 102 2.238074 6 Li s 131 -1.771039 7 Li s + 73 -1.760024 5 Li s 14 1.283866 1 Li s + 98 0.769099 6 Li s 150 -0.532294 8 H s + 33 -0.432448 2 H s 53 -0.433620 4 H s + 104 0.305519 6 Li py 16 0.299683 1 Li py - Vector 15 Occ=0.000000D+00 E=-6.276649D-02 - MO Center= 7.7D-02, 1.7D+00, 2.0D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-6.349499D-02 + MO Center= 7.4D-02, 1.6D+00, 1.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.560072 1 Li s 98 0.528956 6 Li s - 71 0.304208 5 Li py 129 0.301763 7 Li py - 127 -0.291268 7 Li s 6 0.283070 1 Li s - 69 -0.278026 5 Li s 94 0.277067 6 Li s - 33 -0.270643 2 H s 53 -0.271649 4 H s + 10 0.478441 1 Li s 98 0.449627 6 Li s + 131 0.323728 7 Li s 73 0.314685 5 Li s + 6 0.285342 1 Li s 94 0.280007 6 Li s + 71 0.278033 5 Li py 129 0.275612 7 Li py + 43 -0.267946 3 H s 33 -0.261139 2 H s - Vector 16 Occ=0.000000D+00 E=-6.048334D-02 - MO Center= -3.9D-02, -1.2D+00, 1.4D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-6.088737D-02 + MO Center= -3.4D-02, -9.9D-01, 2.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.714674 5 Li s 127 -0.709334 7 Li s - 133 -0.329814 7 Li py 65 0.328055 5 Li s - 123 -0.324973 7 Li s 75 0.322314 5 Li py - 73 0.251577 5 Li s 131 -0.249939 7 Li s - 72 0.199947 5 Li pz 128 -0.199792 7 Li px + 69 0.655525 5 Li s 127 -0.651835 7 Li s + 133 -0.354364 7 Li py 75 0.348441 5 Li py + 65 0.329469 5 Li s 123 -0.326556 7 Li s + 72 0.205011 5 Li pz 128 -0.204865 7 Li px + 130 0.202119 7 Li pz 129 -0.197729 7 Li py - Vector 17 Occ=0.000000D+00 E=-5.177304D-02 - MO Center= -7.5D-02, 1.7D+00, -6.9D-02, r^2= 5.4D+01 + Vector 17 Occ=0.000000D+00 E=-5.137670D-02 + MO Center= -6.0D-02, 1.8D+00, -5.4D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.784366 6 Li s 14 10.676088 1 Li s - 98 -1.615969 6 Li s 10 1.594028 1 Li s - 15 1.355915 1 Li px 17 1.335505 1 Li pz - 103 1.338210 6 Li px 105 1.315958 6 Li pz - 132 0.649028 7 Li px 76 0.639413 5 Li pz + 102 -10.382044 6 Li s 14 10.304432 1 Li s + 98 -1.594219 6 Li s 10 1.576593 1 Li s + 15 1.303615 1 Li px 17 1.285164 1 Li pz + 103 1.285659 6 Li px 105 1.264950 6 Li pz + 132 0.666966 7 Li px 74 0.654853 5 Li px - Vector 18 Occ=0.000000D+00 E=-5.002108D-02 - MO Center= 8.2D-02, -3.0D-01, 7.7D-02, r^2= 6.7D+01 + Vector 18 Occ=0.000000D+00 E=-4.965229D-02 + MO Center= 8.5D-02, 2.3D-01, 8.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.955104 5 Li s 131 1.950335 7 Li s - 102 -1.392006 6 Li s 14 -0.801741 1 Li s - 104 -0.592177 6 Li py 16 -0.528533 1 Li py - 103 0.516067 6 Li px 105 0.505655 6 Li pz - 15 -0.462510 1 Li px 17 -0.456986 1 Li pz + 73 1.478451 5 Li s 131 1.476090 7 Li s + 102 -0.853534 6 Li s 104 -0.481191 6 Li py + 103 0.453569 6 Li px 105 0.444445 6 Li pz + 16 -0.425774 1 Li py 15 -0.410633 1 Li px + 17 -0.405778 1 Li pz 14 -0.384558 1 Li s - Vector 19 Occ=0.000000D+00 E=-4.298291D-02 - MO Center= 1.2D-01, 3.9D+00, 5.3D-02, r^2= 5.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.305771D-02 + MO Center= 9.5D-02, 4.0D+00, 7.7D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.619993 5 Li s 131 -8.409598 7 Li s - 75 -1.933039 5 Li py 133 1.887913 7 Li py - 74 -1.622511 5 Li px 134 1.627032 7 Li pz - 76 1.573270 5 Li pz 132 -1.527772 7 Li px - 105 0.597361 6 Li pz 15 -0.575299 1 Li px + 73 7.878775 5 Li s 131 -7.784984 7 Li s + 75 -1.918865 5 Li py 133 1.890144 7 Li py + 134 1.508299 7 Li pz 74 -1.491539 5 Li px + 76 1.436149 5 Li pz 132 -1.409252 7 Li px + 105 0.598712 6 Li pz 15 -0.583991 1 Li px - Vector 20 Occ=0.000000D+00 E=-4.231223D-02 - MO Center= -1.2D-01, -3.1D+00, -6.2D-02, r^2= 6.4D+01 + Vector 20 Occ=0.000000D+00 E=-4.200349D-02 + MO Center= -1.0D-01, -3.4D+00, -9.4D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.317611 1 Li s 131 -12.202346 7 Li s - 73 -11.973004 5 Li s 102 11.844986 6 Li s - 104 2.770564 6 Li py 16 2.755558 1 Li py - 134 1.729564 7 Li pz 74 1.660717 5 Li px - 133 1.662151 7 Li py 75 1.632509 5 Li py + 14 12.272160 1 Li s 131 -12.209430 7 Li s + 73 -12.025982 5 Li s 102 11.859308 6 Li s + 104 2.798509 6 Li py 16 2.769434 1 Li py + 133 1.745768 7 Li py 75 1.729265 5 Li py + 134 1.696231 7 Li pz 74 1.640388 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.828537D-02 - MO Center= -7.8D-02, 8.3D-01, -7.1D-02, r^2= 7.0D+01 + Vector 21 Occ=0.000000D+00 E=-3.785850D-02 + MO Center= -1.1D+00, -1.0D+00, -1.1D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.268041 7 Li px 76 1.251331 5 Li pz - 74 1.211375 5 Li px 134 -1.193054 7 Li pz - 73 0.475254 5 Li s 131 -0.459691 7 Li s - 15 -0.233776 1 Li px 17 0.224127 1 Li pz - 101 0.179679 6 Li pz 99 -0.177256 6 Li px + 131 -9.169904 7 Li s 73 9.065071 5 Li s + 133 2.064924 7 Li py 75 -2.024894 5 Li py + 17 1.828361 1 Li pz 15 -1.760680 1 Li px + 103 -1.707754 6 Li px 105 1.715395 6 Li pz + 132 -1.071408 7 Li px 76 1.045523 5 Li pz - Vector 22 Occ=0.000000D+00 E=-3.791663D-02 - MO Center= -3.0D-01, 9.7D-01, -2.9D-01, r^2= 7.1D+01 + Vector 22 Occ=0.000000D+00 E=-3.780686D-02 + MO Center= 1.1D+00, -2.3D-01, 1.1D+00, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.320239 1 Li s 131 -4.974112 7 Li s - 73 -4.929723 5 Li s 102 3.525470 6 Li s - 75 1.636305 5 Li py 133 1.640661 7 Li py - 15 1.545534 1 Li px 17 1.531938 1 Li pz - 103 -1.082603 6 Li px 105 -1.058429 6 Li pz + 73 6.909013 5 Li s 131 -6.834657 7 Li s + 75 -1.509418 5 Li py 133 1.483060 7 Li py + 105 1.380652 6 Li pz 17 1.332753 1 Li pz + 103 -1.322784 6 Li px 15 -1.314613 1 Li px + 74 -1.306094 5 Li px 134 1.282041 7 Li pz - Vector 23 Occ=0.000000D+00 E=-3.744759D-02 - MO Center= 6.7D-03, -2.1D+00, 4.2D-03, r^2= 4.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.748197D-02 + MO Center= -1.7D-01, 9.8D-01, -1.5D-01, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.860927 5 Li s 131 -12.863911 7 Li s - 75 -2.928004 5 Li py 133 2.927498 7 Li py - 15 -2.487409 1 Li px 17 2.427996 1 Li pz - 103 -2.433663 6 Li px 105 2.379362 6 Li pz - 134 0.542780 7 Li pz 74 -0.529599 5 Li px + 14 5.179847 1 Li s 73 -4.488307 5 Li s + 131 -4.378121 7 Li s 102 3.602298 6 Li s + 75 1.612600 5 Li py 133 1.579897 7 Li py + 15 1.413347 1 Li px 17 1.363640 1 Li pz + 103 -1.120302 6 Li px 105 -1.123461 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.722557D-02 - MO Center= 2.7D-01, -3.1D+00, 2.5D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.641223D-02 + MO Center= 1.4D-01, -3.1D+00, 1.2D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.925304 6 Li s 14 16.661839 1 Li s - 105 2.896011 6 Li pz 103 2.877118 6 Li px - 17 2.746849 1 Li pz 15 2.690249 1 Li px - 104 -2.345845 6 Li py 16 2.027824 1 Li py - 73 0.851856 5 Li s 98 -0.846138 6 Li s + 102 -17.496306 6 Li s 14 16.770343 1 Li s + 103 2.954430 6 Li px 15 2.873990 1 Li px + 105 2.873398 6 Li pz 17 2.828843 1 Li pz + 104 -2.185618 6 Li py 16 1.896152 1 Li py + 98 -0.788415 6 Li s 10 0.741843 1 Li s - Vector 25 Occ=0.000000D+00 E=-3.068913D-02 - MO Center= 4.8D-03, -1.2D+00, -1.2D-05, r^2= 7.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.047704D-02 + MO Center= -7.5D-03, -1.4D+00, -8.3D-03, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.917257 6 Li pz 103 -4.885991 6 Li px - 17 -4.846297 1 Li pz 15 4.729110 1 Li px - 74 3.287267 5 Li px 132 -3.227061 7 Li px - 76 3.208029 5 Li pz 134 -3.201674 7 Li pz - 101 0.339776 6 Li pz 13 -0.336923 1 Li pz + 103 -4.671343 6 Li px 105 4.688200 6 Li pz + 17 -4.641846 1 Li pz 15 4.559477 1 Li px + 74 3.125157 5 Li px 132 -3.051474 7 Li px + 134 -3.022811 7 Li pz 76 3.007243 5 Li pz + 101 0.336695 6 Li pz 131 -0.337565 7 Li s - Vector 26 Occ=0.000000D+00 E=-3.015189D-02 - MO Center= 3.1D-01, 1.1D+00, 2.0D-01, r^2= 7.1D+01 + Vector 26 Occ=0.000000D+00 E=-3.021106D-02 + MO Center= 1.1D-01, 1.1D+00, -6.8D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.228734 1 Li s 131 -19.556953 7 Li s - 73 -19.296138 5 Li s 102 18.815284 6 Li s - 75 3.797020 5 Li py 133 3.741047 7 Li py - 104 3.695356 6 Li py 16 1.998476 1 Li py - 132 -1.646745 7 Li px 15 1.632766 1 Li px + 14 15.897604 1 Li s 131 -15.647506 7 Li s + 73 -15.338464 5 Li s 102 15.290516 6 Li s + 75 3.152189 5 Li py 133 3.099132 7 Li py + 104 2.382130 6 Li py 16 2.247078 1 Li py + 134 1.035048 7 Li pz 17 0.990968 1 Li pz - Vector 27 Occ=0.000000D+00 E=-3.008809D-02 - MO Center= -2.2D-01, -5.3D-01, -2.1D-01, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.971255D-02 + MO Center= -2.5D-02, -7.0D-01, -2.3D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.895090 1 Li py 104 -5.975877 6 Li py - 102 5.370235 6 Li s 105 -3.651242 6 Li pz - 103 -3.610104 6 Li px 15 -3.183845 1 Li px - 134 3.159119 7 Li pz 74 3.141190 5 Li px - 17 -3.035397 1 Li pz 132 2.876355 7 Li px + 16 6.466294 1 Li py 104 -6.229409 6 Li py + 105 -3.363421 6 Li pz 103 -3.318140 6 Li px + 15 -3.161244 1 Li px 17 -3.023552 1 Li pz + 132 2.952053 7 Li px 74 2.902476 5 Li px + 134 2.883626 7 Li pz 76 2.840310 5 Li pz - Vector 28 Occ=0.000000D+00 E=-2.920771D-02 - MO Center= -4.0D-02, 3.5D-01, 7.6D-02, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E=-2.909452D-02 + MO Center= -4.1D-02, 4.8D-01, 8.4D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.953464 5 Li s 131 -22.432373 7 Li s - 76 4.867152 5 Li pz 74 -4.726959 5 Li px - 132 -4.747853 7 Li px 134 4.750142 7 Li pz - 133 -0.936260 7 Li py 75 0.788249 5 Li py - 127 0.596755 7 Li s 69 -0.593217 5 Li s + 73 20.877046 5 Li s 131 -20.539830 7 Li s + 76 4.702718 5 Li pz 132 -4.590019 7 Li px + 134 4.593894 7 Li pz 74 -4.536765 5 Li px + 133 -1.093214 7 Li py 75 0.974258 5 Li py + 69 -0.578241 5 Li s 127 0.576682 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.629242D-02 - MO Center= 3.3D-03, 1.5D+00, 6.8D-03, r^2= 5.7D+01 + Vector 29 Occ=0.000000D+00 E=-2.644372D-02 + MO Center= 1.7D-02, 1.5D+00, 2.1D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.175324 6 Li s 73 -26.510549 5 Li s - 131 -26.560433 7 Li s 14 24.839569 1 Li s - 75 4.884864 5 Li py 133 4.837334 7 Li py - 104 3.462459 6 Li py 134 3.421987 7 Li pz - 74 3.333190 5 Li px 16 3.276609 1 Li py + 73 -26.246393 5 Li s 102 26.243620 6 Li s + 131 -26.278020 7 Li s 14 25.253059 1 Li s + 75 4.944347 5 Li py 133 4.905106 7 Li py + 104 3.474566 6 Li py 134 3.416879 7 Li pz + 16 3.360482 1 Li py 74 3.345247 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.206004D-02 - MO Center= 2.3D-02, 6.0D-01, 2.3D-02, r^2= 9.4D+01 + Vector 30 Occ=0.000000D+00 E=-2.161062D-02 + MO Center= 9.0D-03, 6.1D-01, 9.0D-03, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 111.453099 1 Li s 102 -111.449410 6 Li s - 15 13.346770 1 Li px 17 13.162220 1 Li pz - 103 13.135744 6 Li px 105 12.896012 6 Li pz - 104 -7.002781 6 Li py 16 6.134907 1 Li py - 74 3.562799 5 Li px 132 3.551634 7 Li px + 14 106.496177 1 Li s 102 -106.668139 6 Li s + 15 12.960662 1 Li px 17 12.775404 1 Li pz + 103 12.757713 6 Li px 105 12.518479 6 Li pz + 104 -6.908686 6 Li py 16 5.978458 1 Li py + 74 3.475609 5 Li px 132 3.489220 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.792774D-02 - MO Center= -2.6D-02, -2.9D+00, -3.4D-02, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-1.749088D-02 + MO Center= -2.0D-02, -8.5D-01, -3.7D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 46.100608 6 Li s 73 -44.796002 5 Li s - 14 44.369707 1 Li s 131 -44.543420 7 Li s - 104 8.523165 6 Li py 16 8.089760 1 Li py - 75 5.987054 5 Li py 133 5.901703 7 Li py - 15 4.480484 1 Li px 17 4.421086 1 Li pz + 131 -51.071424 7 Li s 73 50.105595 5 Li s + 133 8.428085 7 Li py 75 -8.341858 5 Li py + 17 5.636308 1 Li pz 105 5.507966 6 Li pz + 103 -5.475150 6 Li px 15 -5.431945 1 Li px + 134 5.398699 7 Li pz 74 -5.184684 5 Li px - Vector 32 Occ=0.000000D+00 E=-1.740459D-02 - MO Center= -3.0D-02, -8.2D-01, -3.1D-02, r^2= 7.4D+01 + Vector 32 Occ=0.000000D+00 E=-1.710111D-02 + MO Center= -5.0D-02, -3.1D+00, -4.2D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -51.714183 7 Li s 73 51.249132 5 Li s - 75 -8.551726 5 Li py 133 8.568793 7 Li py - 17 5.734417 1 Li pz 105 5.650168 6 Li pz - 15 -5.605365 1 Li px 103 -5.594945 6 Li px - 134 5.248928 7 Li pz 74 -5.088182 5 Li px + 102 44.813071 6 Li s 14 43.938538 1 Li s + 73 -44.112713 5 Li s 131 -43.455145 7 Li s + 104 8.476394 6 Li py 16 8.093843 1 Li py + 75 6.070114 5 Li py 133 5.915706 7 Li py + 15 4.545697 1 Li px 17 4.420673 1 Li pz - Vector 33 Occ=0.000000D+00 E=-1.089039D-02 - MO Center= -2.1D-02, 4.0D-03, -4.8D-02, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-1.030256D-02 + MO Center= -2.1D-02, -6.2D-02, -4.5D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 37.854419 5 Li s 131 -37.861970 7 Li s - 76 6.579491 5 Li pz 134 6.601667 7 Li pz - 74 -6.485543 5 Li px 132 -6.483131 7 Li px - 75 -3.143228 5 Li py 133 3.073149 7 Li py - 127 -2.184090 7 Li s 69 2.130246 5 Li s + 73 34.007683 5 Li s 131 -34.001623 7 Li s + 76 6.117271 5 Li pz 134 6.144495 7 Li pz + 74 -6.041968 5 Li px 132 -6.030632 7 Li px + 75 -2.837682 5 Li py 133 2.769580 7 Li py + 127 -1.757125 7 Li s 69 1.711102 5 Li s - Vector 34 Occ=0.000000D+00 E=-7.397205D-03 - MO Center= -3.3D-01, 1.4D+00, -3.2D-01, r^2= 5.5D+01 + Vector 34 Occ=0.000000D+00 E=-7.216816D-03 + MO Center= -3.9D-02, 1.7D+00, -7.3D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 33.867227 1 Li s 131 -26.370503 7 Li s - 73 -26.099883 5 Li s 102 18.972517 6 Li s - 10 -7.985794 1 Li s 69 6.211660 5 Li s - 127 6.144636 7 Li s 98 -6.094887 6 Li s - 16 4.977113 1 Li py 75 4.129064 5 Li py + 14 26.938818 1 Li s 131 -24.148919 7 Li s + 73 -23.956116 5 Li s 102 21.583760 6 Li s + 10 -7.245307 1 Li s 98 -6.806525 6 Li s + 69 6.535276 5 Li s 127 6.389983 7 Li s + 16 4.273813 1 Li py 104 4.041167 6 Li py - Vector 35 Occ=0.000000D+00 E=-6.950758D-03 - MO Center= 3.2D-01, -4.0D-01, 3.0D-01, r^2= 3.1D+01 + Vector 35 Occ=0.000000D+00 E=-5.429082D-03 + MO Center= 8.4D-02, -3.7D-01, 1.0D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.566613 6 Li s 14 -20.307211 1 Li s - 43 -6.891144 3 H s 150 6.400800 8 H s - 73 -6.072722 5 Li s 98 -6.076266 6 Li s - 131 -6.096854 7 Li s 103 -3.927977 6 Li px - 105 -3.810404 6 Li pz 104 3.358661 6 Li py + 102 27.834638 6 Li s 14 -25.110254 1 Li s + 43 -7.560925 3 H s 150 7.457193 8 H s + 98 -5.070361 6 Li s 10 4.079643 1 Li s + 103 -3.780519 6 Li px 17 -3.647031 1 Li pz + 105 -3.580181 6 Li pz 15 -3.525174 1 Li px - Vector 36 Occ=0.000000D+00 E=-4.538572D-03 - MO Center= 9.9D-02, 1.7D+00, 1.2D-01, r^2= 3.3D+01 + Vector 36 Occ=0.000000D+00 E=-5.066666D-03 + MO Center= -3.0D-02, 1.7D+00, 5.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -8.527417 7 Li s 69 8.474594 5 Li s - 53 -3.887485 4 H s 33 3.831553 2 H s - 71 -3.055156 5 Li py 129 3.037121 7 Li py - 130 2.525562 7 Li pz 70 -2.459800 5 Li px - 72 2.167271 5 Li pz 128 -2.154611 7 Li px + 127 -7.982551 7 Li s 69 7.778471 5 Li s + 53 -3.714550 4 H s 33 3.632656 2 H s + 129 2.952324 7 Li py 71 -2.935659 5 Li py + 130 2.322025 7 Li pz 72 2.200242 5 Li pz + 128 -2.193826 7 Li px 70 -2.166863 5 Li px - Vector 37 Occ=0.000000D+00 E=-4.467000D-03 - MO Center= -4.9D-02, 3.2D-01, -3.5D-02, r^2= 4.6D+01 + Vector 37 Occ=0.000000D+00 E=-4.635595D-03 + MO Center= 2.6D-02, 2.8D-01, 8.1D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.052558 6 Li pz 103 -4.000168 6 Li px - 17 -3.916733 1 Li pz 15 3.847843 1 Li px - 74 3.132831 5 Li px 134 -3.072010 7 Li pz - 132 -2.965217 7 Li px 76 2.918463 5 Li pz - 101 -1.598690 6 Li pz 99 1.563044 6 Li px + 105 3.951825 6 Li pz 15 3.881905 1 Li px + 17 -3.846161 1 Li pz 103 -3.809092 6 Li px + 74 3.045899 5 Li px 134 -2.965403 7 Li pz + 132 -2.932636 7 Li px 76 2.887173 5 Li pz + 101 -1.467281 6 Li pz 11 -1.443774 1 Li px - Vector 38 Occ=0.000000D+00 E=-7.906182D-04 - MO Center= -1.4D-02, -7.9D-01, -5.1D-03, r^2= 3.9D+01 + Vector 38 Occ=0.000000D+00 E=-2.947192D-04 + MO Center= 4.1D-03, -1.0D+00, 3.0D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.852105 2 H s 53 4.821709 4 H s - 127 -3.309765 7 Li s 69 -3.234746 5 Li s - 150 2.223269 8 H s 43 2.143003 3 H s - 11 -1.938177 1 Li px 99 1.914569 6 Li px - 13 -1.899854 1 Li pz 101 1.882382 6 Li pz + 33 5.125384 2 H s 53 5.112433 4 H s + 102 3.749326 6 Li s 131 -3.634712 7 Li s + 73 -3.593532 5 Li s 14 2.800691 1 Li s + 98 -2.801613 6 Li s 10 -2.676863 1 Li s + 127 -2.339078 7 Li s 69 -2.310464 5 Li s - Vector 39 Occ=0.000000D+00 E= 7.317707D-04 - MO Center= -2.3D-02, -4.5D-01, -1.9D-02, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 1.127166D-03 + MO Center= -2.3D-02, -4.9D-01, -1.7D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.010198 1 Li s 102 -8.777515 6 Li s - 16 -4.854191 1 Li py 104 4.652779 6 Li py - 103 3.621293 6 Li px 105 3.610531 6 Li pz - 15 3.510968 1 Li px 17 3.408951 1 Li pz - 132 -2.286394 7 Li px 12 2.269946 1 Li py + 14 11.295095 1 Li s 102 -11.188641 6 Li s + 16 -4.564597 1 Li py 104 4.314246 6 Li py + 103 3.807588 6 Li px 105 3.803818 6 Li pz + 15 3.702972 1 Li px 17 3.598655 1 Li pz + 12 2.329979 1 Li py 100 -2.223070 6 Li py - Vector 40 Occ=0.000000D+00 E= 1.312849D-02 - MO Center= 9.4D-03, 3.1D-02, 1.1D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.330332D-02 + MO Center= 4.6D-03, -1.6D-02, 6.8D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 112.490705 1 Li s 102 -111.290280 6 Li s - 10 19.762948 1 Li s 98 -19.201651 6 Li s - 15 13.155091 1 Li px 17 12.983640 1 Li pz - 103 12.738893 6 Li px 105 12.499485 6 Li pz - 104 -8.179396 6 Li py 16 7.445445 1 Li py + 14 105.266753 1 Li s 102 -105.033089 6 Li s + 10 18.632742 1 Li s 98 -18.388870 6 Li s + 15 12.449351 1 Li px 17 12.302004 1 Li pz + 103 12.147764 6 Li px 105 11.931772 6 Li pz + 104 -8.043670 6 Li py 16 7.176858 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.488597D-02 - MO Center= -3.1D-02, -2.0D+00, -4.1D-02, r^2= 3.7D+01 + Vector 41 Occ=0.000000D+00 E= 1.584094D-02 + MO Center= -3.2D-02, -2.0D+00, -4.0D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.249146 6 Li s 73 -20.452449 5 Li s - 131 -20.484529 7 Li s 14 14.657065 1 Li s - 69 -7.395630 5 Li s 127 -7.421139 7 Li s - 98 6.312882 6 Li s 10 4.029173 1 Li s - 100 3.665049 6 Li py 75 3.590757 5 Li py + 102 21.897104 6 Li s 73 -18.619569 5 Li s + 131 -18.669259 7 Li s 14 16.330112 1 Li s + 69 -6.822834 5 Li s 127 -6.838230 7 Li s + 98 5.149489 6 Li s 10 4.100662 1 Li s + 100 3.412686 6 Li py 75 3.377950 5 Li py - Vector 42 Occ=0.000000D+00 E= 2.344445D-02 - MO Center= 5.9D-03, -4.0D-01, 3.3D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.441575D-02 + MO Center= 8.3D-03, -3.3D-01, 6.0D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.037682 6 Li pz 13 -1.027517 1 Li pz - 105 -1.031665 6 Li pz 99 -1.020043 6 Li px - 11 1.008244 1 Li px 17 1.008514 1 Li pz - 103 1.011179 6 Li px 15 -0.994633 1 Li px - 128 0.693254 7 Li px 72 -0.682692 5 Li pz + 101 0.985257 6 Li pz 13 -0.976461 1 Li pz + 99 -0.975594 6 Li px 11 0.957345 1 Li px + 105 -0.956941 6 Li pz 103 0.941980 6 Li px + 15 -0.935783 1 Li px 17 0.933887 1 Li pz + 128 0.726111 7 Li px 72 -0.710665 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.313265D-02 - MO Center= 3.2D-02, 1.1D+00, -7.1D-03, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.241940D-02 + MO Center= 1.6D-02, 1.2D+00, 3.7D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 24.534494 5 Li s 131 -21.391921 7 Li s - 33 -4.316774 2 H s 76 4.092249 5 Li pz - 74 -4.037776 5 Li px 53 3.814486 4 H s - 134 3.813145 7 Li pz 132 -3.760570 7 Li px - 127 3.649588 7 Li s 69 -2.551002 5 Li s + 73 18.543968 5 Li s 131 -18.328641 7 Li s + 127 3.777225 7 Li s 69 -3.719834 5 Li s + 33 -3.615052 2 H s 53 3.574377 4 H s + 76 3.498748 5 Li pz 134 3.462106 7 Li pz + 74 -3.425372 5 Li px 132 -3.415500 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.327558D-02 - MO Center= -2.8D-03, 8.1D-01, 3.1D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.374668D-02 + MO Center= 1.1D-02, 8.6D-01, 1.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.683493 7 Li s 14 22.423743 1 Li s - 102 21.996795 6 Li s 73 -20.321529 5 Li s - 69 -7.889180 5 Li s 127 -7.460778 7 Li s - 98 4.770205 6 Li s 10 4.640199 1 Li s - 53 3.755222 4 H s 104 3.726844 6 Li py + 14 21.752720 1 Li s 131 -21.418928 7 Li s + 73 -21.205270 5 Li s 102 21.175508 6 Li s + 69 -6.475750 5 Li s 127 -6.436319 7 Li s + 10 3.893875 1 Li s 98 3.911217 6 Li s + 104 3.622298 6 Li py 16 3.560026 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.697202D-02 - MO Center= -7.3D-03, -9.4D-01, -1.3D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.785205D-02 + MO Center= -8.7D-03, -9.2D-01, -1.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.800413 1 Li s 102 -47.680985 6 Li s - 10 10.798772 1 Li s 98 -10.779991 6 Li s - 15 5.161673 1 Li px 17 5.088776 1 Li pz - 103 5.048951 6 Li px 105 4.956049 6 Li pz - 11 3.561325 1 Li px 13 3.519470 1 Li pz + 14 42.916025 1 Li s 102 -42.795807 6 Li s + 10 10.018430 1 Li s 98 -9.995445 6 Li s + 15 4.647913 1 Li px 17 4.620444 1 Li pz + 103 4.544062 6 Li px 105 4.497958 6 Li pz + 11 3.412843 1 Li px 13 3.385652 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.236849D-02 - MO Center= 2.8D-02, 4.4D-01, 4.7D-05, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.197912D-02 + MO Center= 2.2D-02, 3.3D-01, 9.6D-04, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.903125 5 Li s 131 -28.980147 7 Li s - 33 -5.058278 2 H s 53 5.070837 4 H s - 75 -4.473181 5 Li py 127 -4.426588 7 Li s - 133 4.447687 7 Li py 69 4.370271 5 Li s - 134 3.054252 7 Li pz 74 -2.979166 5 Li px + 131 -29.506900 7 Li s 73 29.313786 5 Li s + 53 5.418253 4 H s 33 -5.389616 2 H s + 75 -4.303062 5 Li py 133 4.293745 7 Li py + 127 -3.800605 7 Li s 69 3.743458 5 Li s + 134 3.303630 7 Li pz 74 -3.236281 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.661127D-02 - MO Center= -7.4D-03, 5.6D-01, 2.7D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.620737D-02 + MO Center= -2.8D-03, 6.9D-01, 2.8D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.691010 5 Li s 127 6.638945 7 Li s - 98 -5.561686 6 Li s 10 -5.433051 1 Li s - 131 -4.768809 7 Li s 73 -4.620167 5 Li s - 14 4.568876 1 Li s 102 3.707304 6 Li s - 71 -2.522078 5 Li py 129 -2.530066 7 Li py + 69 -3.971289 5 Li s 98 3.978829 6 Li s + 10 3.925511 1 Li s 127 -3.917768 7 Li s + 131 3.344616 7 Li s 73 3.248629 5 Li s + 14 -3.138694 1 Li s 43 -3.025065 3 H s + 150 -2.879455 8 H s 102 -2.638215 6 Li s - Vector 48 Occ=0.000000D+00 E= 5.299653D-02 - MO Center= 1.5D-02, 5.8D-01, 2.2D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 5.251536D-02 + MO Center= 1.6D-02, 5.6D-01, 2.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.608364 5 Li s 127 12.644218 7 Li s - 102 -6.600477 6 Li s 43 -5.578121 3 H s - 14 -5.395974 1 Li s 150 -5.297331 8 H s - 73 4.764530 5 Li s 131 4.746462 7 Li s - 98 -3.440117 6 Li s 10 -2.906793 1 Li s + 69 13.625051 5 Li s 127 13.660294 7 Li s + 102 -5.630625 6 Li s 43 -5.354836 3 H s + 150 -5.095381 8 H s 14 -4.649322 1 Li s + 98 -4.089143 6 Li s 73 3.855900 5 Li s + 10 -3.835198 1 Li s 131 3.809749 7 Li s - Vector 49 Occ=0.000000D+00 E= 6.825862D-02 - MO Center= -1.2D-01, -1.6D+00, -1.2D-01, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 6.857412D-02 + MO Center= -9.7D-02, -1.6D+00, -9.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -12.908965 7 Li s 73 12.799342 5 Li s - 127 9.698352 7 Li s 69 -9.634632 5 Li s - 33 3.727231 2 H s 53 -3.727943 4 H s - 13 -2.752366 1 Li pz 11 2.701882 1 Li px - 101 -2.554418 6 Li pz 99 2.517328 6 Li px + 131 -13.495410 7 Li s 73 13.412198 5 Li s + 127 9.395120 7 Li s 69 -9.326915 5 Li s + 33 3.660847 2 H s 53 -3.673095 4 H s + 13 -2.611017 1 Li pz 11 2.578811 1 Li px + 101 -2.465275 6 Li pz 99 2.444179 6 Li px - Vector 50 Occ=0.000000D+00 E= 6.968878D-02 - MO Center= 8.3D-03, -2.1D-01, -1.6D-02, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.072301D-02 + MO Center= 7.3D-02, -1.9D-01, -8.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.575560 1 Li s 102 -31.552693 6 Li s - 10 -25.723272 1 Li s 98 25.749138 6 Li s - 11 -4.377076 1 Li px 13 -4.295725 1 Li pz - 99 -4.259479 6 Li px 101 -4.205335 6 Li pz - 100 3.733232 6 Li py 12 -3.455029 1 Li py + 14 30.884436 1 Li s 102 -30.915896 6 Li s + 10 -23.972735 1 Li s 98 24.037967 6 Li s + 11 -4.174321 1 Li px 101 -4.019943 6 Li pz + 13 -3.933385 1 Li pz 99 -3.882729 6 Li px + 100 3.543615 6 Li py 15 3.419681 1 Li px - Vector 51 Occ=0.000000D+00 E= 7.154844D-02 - MO Center= 6.7D-02, -9.6D-02, 8.4D-02, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 7.119710D-02 + MO Center= -2.2D-02, -1.4D-01, 1.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.475878 6 Li px 105 -2.448211 6 Li pz - 99 -2.399321 6 Li px 101 2.374086 6 Li pz - 17 2.324114 1 Li pz 13 -2.207502 1 Li pz - 15 -2.211495 1 Li px 11 2.102810 1 Li px - 132 1.838759 7 Li px 128 -1.818888 7 Li px + 103 -2.521880 6 Li px 99 2.458938 6 Li px + 17 -2.424890 1 Li pz 13 2.340939 1 Li pz + 105 2.233760 6 Li pz 101 -2.125061 6 Li pz + 15 2.038000 1 Li px 11 -1.905651 1 Li px + 132 -1.827266 7 Li px 128 1.797603 7 Li px - Vector 52 Occ=0.000000D+00 E= 7.583928D-02 - MO Center= -3.3D-03, -4.6D-01, -7.9D-03, r^2= 3.3D+01 + Vector 52 Occ=0.000000D+00 E= 7.641181D-02 + MO Center= -8.6D-03, -7.2D-01, -1.7D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.637662 1 Li s 102 26.691250 6 Li s - 73 -26.441966 5 Li s 131 -26.483798 7 Li s - 69 19.662090 5 Li s 127 19.681198 7 Li s - 98 -17.145355 6 Li s 10 -16.568899 1 Li s - 43 -7.136024 3 H s 150 -6.721539 8 H s + 14 25.387158 1 Li s 102 25.327585 6 Li s + 73 -25.083475 5 Li s 131 -25.156789 7 Li s + 69 17.736973 5 Li s 127 17.764153 7 Li s + 98 -15.361880 6 Li s 10 -15.065754 1 Li s + 43 -6.193749 3 H s 150 -5.866732 8 H s - Vector 53 Occ=0.000000D+00 E= 7.932669D-02 - MO Center= -8.2D-03, -5.4D-01, -1.1D-02, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 8.011406D-02 + MO Center= -1.2D-02, -2.9D-01, -2.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.854847 2 H s 53 8.833651 4 H s - 10 -6.118891 1 Li s 98 -5.759729 6 Li s - 14 3.738774 1 Li s 73 -3.691343 5 Li s - 131 -3.622336 7 Li s 43 -3.590278 3 H s - 102 3.599504 6 Li s 150 -3.406661 8 H s + 33 -8.238094 2 H s 53 -8.164223 4 H s + 10 7.912177 1 Li s 98 7.724129 6 Li s + 69 -5.906202 5 Li s 127 -5.896163 7 Li s + 131 4.873011 7 Li s 102 -4.795865 6 Li s + 14 -4.755642 1 Li s 43 4.772357 3 H s - Vector 54 Occ=0.000000D+00 E= 8.191945D-02 - MO Center= -2.2D-02, -1.0D+00, -2.6D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 8.247385D-02 + MO Center= -2.5D-02, -1.0D+00, -2.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.731886 1 Li s 102 -12.091214 6 Li s - 10 -8.983843 1 Li s 98 8.475455 6 Li s - 11 -2.907778 1 Li px 99 -2.889129 6 Li px - 101 -2.859761 6 Li pz 13 -2.842812 1 Li pz - 15 2.704209 1 Li px 103 2.710216 6 Li px + 14 14.644576 1 Li s 102 -14.194421 6 Li s + 10 -8.312521 1 Li s 98 7.897387 6 Li s + 105 2.939230 6 Li pz 15 2.912758 1 Li px + 103 2.922047 6 Li px 17 2.888888 1 Li pz + 11 -2.787738 1 Li px 99 -2.772643 6 Li px - Vector 55 Occ=0.000000D+00 E= 8.407781D-02 - MO Center= -2.2D-03, -3.3D-01, -1.4D-03, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 8.298631D-02 + MO Center= 4.2D-03, -1.8D-01, -7.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.061872 5 Li s 131 -18.064278 7 Li s - 134 2.947466 7 Li pz 74 -2.894119 5 Li px - 76 2.877173 5 Li pz 132 -2.836111 7 Li px - 33 1.724231 2 H s 53 -1.715741 4 H s - 97 -1.697595 6 Li pz 9 -1.669334 1 Li pz + 73 13.196894 5 Li s 131 -13.022722 7 Li s + 53 -2.633995 4 H s 33 2.486300 2 H s + 76 2.326336 5 Li pz 134 2.335098 7 Li pz + 74 -2.224142 5 Li px 132 -2.177301 7 Li px + 129 1.623661 7 Li py 71 -1.601775 5 Li py - Vector 56 Occ=0.000000D+00 E= 9.526659D-02 - MO Center= 8.0D-03, 8.3D-01, 7.6D-03, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.373813D-02 + MO Center= 5.5D-03, 6.3D-01, 1.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.776911 7 Li s 73 15.663496 5 Li s - 69 -8.220379 5 Li s 127 8.225557 7 Li s - 53 5.118209 4 H s 33 -5.071971 2 H s - 71 2.700252 5 Li py 129 -2.680293 7 Li py - 75 -2.296481 5 Li py 133 2.289344 7 Li py + 131 -17.740788 7 Li s 73 17.633925 5 Li s + 127 7.571040 7 Li s 69 -7.492785 5 Li s + 53 4.719988 4 H s 33 -4.670708 2 H s + 134 2.665479 7 Li pz 74 -2.608097 5 Li px + 76 2.546312 5 Li pz 132 -2.530865 7 Li px - Vector 57 Occ=0.000000D+00 E= 9.961097D-02 - MO Center= -7.5D-03, 9.0D-01, 1.6D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.036017D-01 + MO Center= -2.1D-02, 9.1D-01, -1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.031692 1 Li s 102 -16.876709 6 Li s - 43 10.048910 3 H s 150 -9.617304 8 H s - 98 3.064676 6 Li s 149 2.503008 8 H s - 15 2.426960 1 Li px 10 -2.406947 1 Li s - 17 2.388086 1 Li pz 42 -2.398705 3 H s + 14 17.011587 1 Li s 102 -16.624077 6 Li s + 43 10.894583 3 H s 150 -10.276204 8 H s + 98 2.797457 6 Li s 149 2.693152 8 H s + 42 -2.592393 3 H s 15 2.374657 1 Li px + 17 2.327286 1 Li pz 103 2.266048 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.106719D-01 - MO Center= 2.5D-02, 6.4D-03, 3.1D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.107792D-01 + MO Center= 3.8D-02, -1.8D-01, 3.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 13.003463 7 Li s 69 12.936579 5 Li s - 14 -8.296053 1 Li s 102 -8.185442 6 Li s - 73 7.865250 5 Li s 131 7.847815 7 Li s - 43 -6.420904 3 H s 150 -6.438126 8 H s - 33 -6.278032 2 H s 53 -6.258912 4 H s + 69 11.623455 5 Li s 127 11.659014 7 Li s + 102 -8.554583 6 Li s 73 7.714183 5 Li s + 131 7.720555 7 Li s 14 -7.649189 1 Li s + 33 -6.775318 2 H s 53 -6.771808 4 H s + 150 -6.267273 8 H s 43 -5.811945 3 H s - Vector 59 Occ=0.000000D+00 E= 1.324737D-01 - MO Center= -1.8D-02, -3.0D-01, -1.8D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.315074D-01 + MO Center= -1.5D-02, -3.5D-01, -1.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -54.101277 6 Li s 14 53.654922 1 Li s - 10 11.778215 1 Li s 98 -11.755726 6 Li s - 15 6.048162 1 Li px 17 5.969841 1 Li pz - 103 5.962867 6 Li px 105 5.848295 6 Li pz - 6 -4.692495 1 Li s 94 4.687569 6 Li s + 102 -49.849258 6 Li s 14 49.551314 1 Li s + 10 11.238869 1 Li s 98 -11.218672 6 Li s + 15 5.643056 1 Li px 17 5.578034 1 Li pz + 103 5.546960 6 Li px 105 5.448020 6 Li pz + 6 -4.238848 1 Li s 94 4.232924 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.515359D-01 - MO Center= 5.3D-03, 2.4D-01, 1.0D-02, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.490931D-01 + MO Center= 7.5D-03, 2.9D-01, 1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.409287 1 Li s 131 -6.167293 7 Li s - 73 -6.132495 5 Li s 102 5.807065 6 Li s - 65 4.124221 5 Li s 123 4.141738 7 Li s - 126 -3.319999 7 Li pz 66 -3.250219 5 Li px - 68 3.251741 5 Li pz 124 3.217171 7 Li px + 14 5.706378 1 Li s 131 -5.452817 7 Li s + 73 -5.402655 5 Li s 102 5.044841 6 Li s + 123 3.776417 7 Li s 65 3.755934 5 Li s + 126 -3.135182 7 Li pz 66 -3.067179 5 Li px + 68 3.064988 5 Li pz 124 3.035183 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.827274D-01 - MO Center= -7.2D-03, -8.2D-01, -1.1D-02, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.840376D-01 + MO Center= -9.9D-03, -8.0D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.254377 6 Li s 73 -9.423732 5 Li s - 131 -9.437571 7 Li s 14 9.235843 1 Li s - 69 -7.092211 5 Li s 127 -7.113483 7 Li s - 98 5.762779 6 Li s 10 5.417338 1 Li s - 100 2.971737 6 Li py 12 2.819405 1 Li py + 102 9.108695 6 Li s 14 8.599969 1 Li s + 73 -8.539330 5 Li s 131 -8.575636 7 Li s + 69 -6.605838 5 Li s 127 -6.624498 7 Li s + 98 5.209455 6 Li s 10 5.005726 1 Li s + 100 2.819339 6 Li py 12 2.696610 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.950494D-01 - MO Center= 1.1D-02, 6.0D-01, 1.0D-02, r^2= 9.9D+00 + Vector 62 Occ=0.000000D+00 E= 1.939855D-01 + MO Center= 1.2D-02, 6.2D-01, 1.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.864977 5 Li dxy 145 -0.853725 7 Li dyz - 142 -0.838579 7 Li dxy 87 0.821693 5 Li dyz - 88 0.443855 5 Li dzz 141 -0.439640 7 Li dxx - 83 -0.404981 5 Li dxx 146 0.400877 7 Li dzz - 97 -0.326761 6 Li pz 7 -0.317139 1 Li px + 84 0.848992 5 Li dxy 145 -0.836357 7 Li dyz + 142 -0.822073 7 Li dxy 87 0.804968 5 Li dyz + 88 0.439923 5 Li dzz 141 -0.435776 7 Li dxx + 83 -0.400338 5 Li dxx 146 0.396704 7 Li dzz + 97 -0.300830 6 Li pz 9 0.294088 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.154740D-01 - MO Center= -1.2D-03, 3.6D-01, -4.5D-03, r^2= 1.1D+01 + Vector 63 Occ=0.000000D+00 E= 2.141587D-01 + MO Center= 4.2D-03, 3.8D-01, -2.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.085467 5 Li s 131 -5.098158 7 Li s - 33 -3.431301 2 H s 53 3.437533 4 H s - 67 1.070473 5 Li py 125 -1.069063 7 Li py - 65 -1.057214 5 Li s 123 1.053386 7 Li s - 32 -0.996403 2 H s 52 0.994945 4 H s + 73 4.505125 5 Li s 131 -4.520389 7 Li s + 53 3.405176 4 H s 33 -3.385521 2 H s + 67 0.952248 5 Li py 125 -0.946179 7 Li py + 65 -0.924373 5 Li s 86 -0.917540 5 Li dyy + 123 0.914171 7 Li s 144 0.918645 7 Li dyy - Vector 64 Occ=0.000000D+00 E= 2.176865D-01 - MO Center= -4.2D-02, -5.7D-01, -4.2D-02, r^2= 9.6D+00 + Vector 64 Occ=0.000000D+00 E= 2.189401D-01 + MO Center= -1.2D-02, -3.7D-01, -9.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.277918 6 Li s 14 8.183314 1 Li s - 42 2.997481 3 H s 149 -2.946939 8 H s - 98 2.475281 6 Li s 10 -2.042470 1 Li s - 94 1.732097 6 Li s 6 -1.644350 1 Li s - 95 -1.526586 6 Li px 97 -1.508213 6 Li pz + 7 0.745375 1 Li px 97 0.733696 6 Li pz + 9 -0.669606 1 Li pz 95 -0.645154 6 Li px + 28 0.639435 1 Li dyz 25 -0.629099 1 Li dxy + 116 -0.581528 6 Li dyz 113 0.567721 6 Li dxy + 146 0.480989 7 Li dzz 83 -0.474479 5 Li dxx - Vector 65 Occ=0.000000D+00 E= 2.197531D-01 - MO Center= -7.7D-03, -4.1D-01, -1.1D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.197411D-01 + MO Center= -3.7D-02, -5.8D-01, -4.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.771974 1 Li pz 7 0.754689 1 Li px - 97 0.746266 6 Li pz 95 -0.740470 6 Li px - 28 0.656071 1 Li dyz 25 -0.639007 1 Li dxy - 113 0.572923 6 Li dxy 116 -0.574473 6 Li dyz - 117 -0.494018 6 Li dzz 101 -0.489176 6 Li pz + 102 -7.495247 6 Li s 14 7.439294 1 Li s + 42 3.138604 3 H s 149 -3.089979 8 H s + 98 2.358773 6 Li s 10 -1.985148 1 Li s + 94 1.539770 6 Li s 6 -1.439296 1 Li s + 95 -1.445160 6 Li px 97 -1.371275 6 Li pz - Vector 66 Occ=0.000000D+00 E= 2.395273D-01 - MO Center= -1.8D-03, -3.4D-01, 5.9D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.381612D-01 + MO Center= 4.4D-03, -3.7D-01, -3.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.373548 7 Li s 73 8.252899 5 Li s - 33 -4.563603 2 H s 53 4.520063 4 H s - 32 -2.133284 2 H s 52 2.035300 4 H s - 123 1.793235 7 Li s 65 -1.720870 5 Li s - 125 -1.684218 7 Li py 67 1.610222 5 Li py + 73 7.029737 5 Li s 131 -7.014423 7 Li s + 33 -4.510077 2 H s 53 4.528184 4 H s + 52 1.925078 4 H s 32 -1.868760 2 H s + 65 -1.490309 5 Li s 123 1.471857 7 Li s + 127 1.415405 7 Li s 67 1.390119 5 Li py - Vector 67 Occ=0.000000D+00 E= 2.397871D-01 - MO Center= 4.5D-02, 7.4D-03, 3.7D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.430796D-01 + MO Center= 3.0D-02, 4.5D-02, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.868583 6 Li s 73 -4.776673 5 Li s - 131 -4.645348 7 Li s 14 4.391137 1 Li s - 52 -4.402298 4 H s 32 -4.368203 2 H s - 10 3.328088 1 Li s 67 -3.321709 5 Li py - 98 3.288877 6 Li s 125 -3.289989 7 Li py + 131 -4.677985 7 Li s 102 4.607409 6 Li s + 73 -4.551383 5 Li s 14 4.417171 1 Li s + 32 -4.373236 2 H s 52 -4.335012 4 H s + 125 -3.049712 7 Li py 67 -3.028984 5 Li py + 10 3.009311 1 Li s 98 2.981689 6 Li s - Vector 68 Occ=0.000000D+00 E= 2.503540D-01 - MO Center= -8.3D-03, -2.7D-01, -5.6D-03, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.510248D-01 + MO Center= -6.9D-03, -2.4D-01, 3.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.176674 1 Li s 131 -9.931386 7 Li s - 73 -9.864848 5 Li s 102 9.434349 6 Li s - 69 8.314206 5 Li s 127 8.328643 7 Li s - 98 -6.933023 6 Li s 10 -6.870857 1 Li s - 65 4.701557 5 Li s 123 4.722723 7 Li s + 14 9.363893 1 Li s 131 -9.240619 7 Li s + 73 -9.138234 5 Li s 102 8.813635 6 Li s + 69 7.916964 5 Li s 127 7.919487 7 Li s + 10 -6.571937 1 Li s 98 -6.570770 6 Li s + 123 4.478427 7 Li s 65 4.447620 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.655507D-01 - MO Center= -1.7D-02, -9.5D-01, -2.1D-02, r^2= 1.7D+01 + Vector 69 Occ=0.000000D+00 E= 2.672621D-01 + MO Center= -1.5D-02, -8.9D-01, -1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.272099 1 Li s 102 -36.389878 6 Li s - 94 9.435028 6 Li s 6 -9.383332 1 Li s - 7 -6.569741 1 Li px 95 -6.531133 6 Li px - 9 -6.480406 1 Li pz 97 -6.410542 6 Li pz - 15 3.886939 1 Li px 17 3.837086 1 Li pz + 14 34.053599 1 Li s 102 -34.144012 6 Li s + 6 -8.647588 1 Li s 94 8.671607 6 Li s + 7 -6.366785 1 Li px 95 -6.317551 6 Li px + 9 -6.278252 1 Li pz 97 -6.194442 6 Li pz + 15 3.700346 1 Li px 17 3.655976 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.757371D-01 - MO Center= -1.1D-03, 5.2D-02, -1.3D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.740797D-01 + MO Center= 3.1D-02, 6.8D-02, -4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.761460 5 Li s 127 7.554507 7 Li s - 10 -3.513536 1 Li s 98 -3.333281 6 Li s - 43 -3.008693 3 H s 150 -2.833295 8 H s - 33 -2.528099 2 H s 53 -2.464810 4 H s - 123 1.608440 7 Li s 65 1.596976 5 Li s + 69 8.007685 5 Li s 127 6.844126 7 Li s + 10 -3.373759 1 Li s 98 -3.257676 6 Li s + 43 -3.090765 3 H s 150 -2.906455 8 H s + 33 -2.575167 2 H s 53 -2.152734 4 H s + 73 1.913215 5 Li s 70 -1.619250 5 Li px - Vector 71 Occ=0.000000D+00 E= 2.765784D-01 - MO Center= 7.7D-03, 7.5D-01, 2.0D-02, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.742120D-01 + MO Center= -2.4D-02, 8.1D-01, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -8.367617 7 Li s 73 8.319498 5 Li s - 127 -4.843468 7 Li s 69 4.491865 5 Li s - 128 -1.855512 7 Li px 130 1.861905 7 Li pz - 72 1.819365 5 Li pz 70 -1.766091 5 Li px - 32 1.593874 2 H s 52 -1.528864 4 H s + 131 -7.328967 7 Li s 73 7.027594 5 Li s + 127 -5.514512 7 Li s 69 3.574115 5 Li s + 130 1.986109 7 Li pz 128 -1.951408 7 Li px + 53 1.938518 4 H s 72 1.625948 5 Li pz + 70 -1.584911 5 Li px 143 1.430729 7 Li dxz - Vector 72 Occ=0.000000D+00 E= 2.854687D-01 - MO Center= -4.1D-04, -5.4D-01, -4.2D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.850384D-01 + MO Center= -5.9D-03, -5.5D-01, -9.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.096625 1 Li dxx 29 -1.095194 1 Li dzz - 112 1.084448 6 Li dxx 117 -1.085102 6 Li dzz - 70 -0.478443 5 Li px 130 0.472861 7 Li pz - 9 -0.459277 1 Li pz 7 0.451451 1 Li px - 97 0.384179 6 Li pz 95 -0.381840 6 Li px + 24 1.072493 1 Li dxx 29 -1.071597 1 Li dzz + 112 1.071987 6 Li dxx 117 -1.074044 6 Li dzz + 130 0.446260 7 Li pz 70 -0.438185 5 Li px + 9 -0.412519 1 Li pz 7 0.395481 1 Li px + 97 0.385698 6 Li pz 72 -0.369644 5 Li pz - Vector 73 Occ=0.000000D+00 E= 2.997751D-01 - MO Center= -1.3D-02, 1.2D-01, -7.2D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.985878D-01 + MO Center= -1.0D-02, 1.5D-01, -3.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.342685 1 Li s 131 -6.727509 7 Li s - 73 -6.661667 5 Li s 102 5.729224 6 Li s - 123 4.143077 7 Li s 65 4.117179 5 Li s - 96 -3.525770 6 Li py 8 -3.473261 1 Li py - 126 -3.079971 7 Li pz 66 -3.001993 5 Li px + 14 6.857024 1 Li s 131 -6.463506 7 Li s + 73 -6.393635 5 Li s 102 5.616886 6 Li s + 123 4.267452 7 Li s 65 4.236971 5 Li s + 96 -3.498116 6 Li py 8 -3.460448 1 Li py + 126 -3.293958 7 Li pz 66 -3.210757 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.092756D-01 - MO Center= 7.2D-03, 4.9D-02, -2.2D-04, r^2= 1.6D+01 + Vector 74 Occ=0.000000D+00 E= 3.121493D-01 + MO Center= 1.8D-02, 2.1D-01, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.378463 5 Li s 131 -14.397031 7 Li s - 67 3.774012 5 Li py 125 -3.744108 7 Li py - 97 -3.403267 6 Li pz 95 3.351293 6 Li px - 9 -3.322148 1 Li pz 7 3.270842 1 Li px - 65 -3.253859 5 Li s 123 3.229501 7 Li s + 102 -19.434914 6 Li s 14 18.891825 1 Li s + 94 4.020433 6 Li s 6 -3.796310 1 Li s + 95 -3.315461 6 Li px 97 -3.263750 6 Li pz + 7 -3.232264 1 Li px 9 -3.190231 1 Li pz + 43 -2.998911 3 H s 150 2.901088 8 H s - Vector 75 Occ=0.000000D+00 E= 3.138405D-01 - MO Center= 2.2D-02, 2.0D-01, 2.4D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.181207D-01 + MO Center= 7.1D-03, 1.7D-02, -4.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.191209 6 Li s 14 17.496607 1 Li s - 94 3.892306 6 Li s 6 -3.616741 1 Li s - 95 -3.087008 6 Li px 97 -3.034864 6 Li pz - 7 -2.980560 1 Li px 9 -2.936292 1 Li pz - 43 -2.782455 3 H s 150 2.643135 8 H s + 73 13.355002 5 Li s 131 -13.403797 7 Li s + 97 -3.298120 6 Li pz 9 -3.254940 1 Li pz + 67 3.232978 5 Li py 95 3.234892 6 Li px + 125 -3.223904 7 Li py 7 3.186730 1 Li px + 66 2.907403 5 Li px 126 -2.921237 7 Li pz - Vector 76 Occ=0.000000D+00 E= 3.332915D-01 - MO Center= -1.4D-02, -9.9D-02, -1.3D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.333819D-01 + MO Center= -1.8D-02, -6.6D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.843140 6 Li s 14 10.641890 1 Li s - 98 9.306818 6 Li s 10 -8.986022 1 Li s - 149 -3.527796 8 H s 42 3.178582 3 H s - 6 -2.066458 1 Li s 94 1.800169 6 Li s - 11 -1.777347 1 Li px 99 -1.763642 6 Li px + 102 -10.801471 6 Li s 14 10.597393 1 Li s + 98 8.516420 6 Li s 10 -8.213793 1 Li s + 149 -3.754396 8 H s 42 3.463849 3 H s + 6 -1.930313 1 Li s 113 -1.692419 6 Li dxy + 25 -1.666276 1 Li dxy 116 -1.667959 6 Li dyz - Vector 77 Occ=0.000000D+00 E= 3.477361D-01 - MO Center= 2.1D-02, 6.5D-01, 1.7D-02, r^2= 1.0D+01 + Vector 77 Occ=0.000000D+00 E= 3.446822D-01 + MO Center= 3.2D-02, 6.3D-01, 2.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.913780 7 Li s 69 6.852772 5 Li s - 43 -5.791038 3 H s 150 -5.498759 8 H s - 10 -4.318921 1 Li s 14 3.988062 1 Li s - 131 -3.416915 7 Li s 73 -3.336434 5 Li s - 98 -3.153008 6 Li s 102 2.901799 6 Li s + 127 6.691538 7 Li s 69 6.602604 5 Li s + 43 -5.895653 3 H s 150 -5.629463 8 H s + 10 -3.928455 1 Li s 14 3.332919 1 Li s + 52 2.848704 4 H s 32 2.796622 2 H s + 131 -2.746034 7 Li s 98 -2.696151 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.576407D-01 - MO Center= -2.4D-02, 7.7D-01, -1.4D-02, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.578593D-01 + MO Center= -8.0D-03, 6.2D-01, 2.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.002265 2 H s 52 -5.986378 4 H s - 125 3.518462 7 Li py 67 -3.498129 5 Li py - 73 -2.930432 5 Li s 131 2.936352 7 Li s - 65 2.912819 5 Li s 123 -2.921501 7 Li s - 69 1.547748 5 Li s 127 -1.486718 7 Li s + 32 5.761097 2 H s 52 -5.735879 4 H s + 73 -5.579422 5 Li s 131 5.594286 7 Li s + 65 3.484778 5 Li s 123 -3.495607 7 Li s + 67 -3.461165 5 Li py 125 3.477936 7 Li py + 69 2.694481 5 Li s 127 -2.613316 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.628947D-01 - MO Center= 1.1D-02, 4.3D-01, 8.0D-03, r^2= 1.3D+01 + Vector 79 Occ=0.000000D+00 E= 3.623512D-01 + MO Center= 6.6D-03, 5.3D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.866687 6 Li s 14 8.483164 1 Li s - 73 -8.314956 5 Li s 131 -8.281630 7 Li s - 127 -4.432382 7 Li s 69 -4.407096 5 Li s - 42 4.382323 3 H s 149 4.217273 8 H s - 43 3.470804 3 H s 67 -3.416431 5 Li py + 102 8.722207 6 Li s 14 8.663358 1 Li s + 73 -8.391384 5 Li s 131 -8.296013 7 Li s + 42 4.043217 3 H s 149 3.907736 8 H s + 127 -3.642477 7 Li s 69 -3.599965 5 Li s + 67 -3.233225 5 Li py 125 -3.235830 7 Li py - Vector 80 Occ=0.000000D+00 E= 3.656125D-01 - MO Center= -4.9D-02, -4.7D-01, -4.7D-02, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.679999D-01 + MO Center= -4.7D-02, -5.5D-02, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 2.300969 6 Li pz 9 -2.236898 1 Li pz - 95 -2.236304 6 Li px 7 2.209220 1 Li px - 13 1.627505 1 Li pz 124 -1.628862 7 Li px - 11 -1.618832 1 Li px 68 1.562018 5 Li pz - 101 -1.463687 6 Li pz 99 1.418931 6 Li px + 73 7.382082 5 Li s 131 -7.360270 7 Li s + 69 -3.772207 5 Li s 127 3.740557 7 Li s + 123 2.159829 7 Li s 65 -2.148872 5 Li s + 68 -1.805565 5 Li pz 124 1.787625 7 Li px + 126 -1.539480 7 Li pz 66 1.528113 5 Li px - Vector 81 Occ=0.000000D+00 E= 3.696270D-01 - MO Center= 5.6D-02, -3.4D-01, 5.0D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.703023D-01 + MO Center= 4.6D-02, -4.8D-01, 3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.070555 5 Li s 131 -8.024768 7 Li s - 69 -4.364768 5 Li s 127 4.317555 7 Li s - 65 -2.934916 5 Li s 123 2.948483 7 Li s - 126 -1.904651 7 Li pz 66 1.872083 5 Li px - 68 -1.590450 5 Li pz 124 1.551013 7 Li px + 9 -1.821355 1 Li pz 7 1.805648 1 Li px + 97 1.693907 6 Li pz 95 -1.643339 6 Li px + 101 -1.504752 6 Li pz 99 1.455539 6 Li px + 13 1.298204 1 Li pz 11 -1.287865 1 Li px + 66 1.283851 5 Li px 126 -1.262416 7 Li pz - Vector 82 Occ=0.000000D+00 E= 3.764788D-01 - MO Center= 5.9D-03, -6.0D-01, -1.7D-04, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.840403D-01 + MO Center= 7.4D-02, -5.0D-01, 7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.155756 6 Li s 14 11.785487 1 Li s - 8 -3.511546 1 Li py 96 3.527353 6 Li py - 98 2.385398 6 Li s 103 2.102101 6 Li px - 12 2.090284 1 Li py 105 2.057813 6 Li pz - 15 2.029468 1 Li px 10 -2.001352 1 Li s + 102 12.906319 6 Li s 14 -11.056086 1 Li s + 96 -2.957964 6 Li py 8 2.663356 1 Li py + 103 -2.141954 6 Li px 105 -2.114961 6 Li pz + 12 -1.956475 1 Li py 15 -1.917903 1 Li px + 17 -1.899212 1 Li pz 100 1.837718 6 Li py - Vector 83 Occ=0.000000D+00 E= 3.884092D-01 - MO Center= -2.0D-02, -9.7D-02, -1.9D-02, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.859486D-01 + MO Center= -8.7D-02, -5.6D-02, -8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.936329 1 Li s 102 7.661045 6 Li s - 73 -7.445517 5 Li s 131 -7.458357 7 Li s - 98 -4.250566 6 Li s 10 -3.910748 1 Li s - 94 -2.565707 6 Li s 6 -2.457524 1 Li s - 32 -2.278184 2 H s 52 -2.264479 4 H s + 14 9.011551 1 Li s 73 -7.354635 5 Li s + 131 -7.331348 7 Li s 102 6.450126 6 Li s + 98 -3.500458 6 Li s 10 -3.328155 1 Li s + 94 -2.485861 6 Li s 6 -2.363408 1 Li s + 32 -1.882756 2 H s 52 -1.808050 4 H s - Vector 84 Occ=0.000000D+00 E= 4.011630D-01 - MO Center= -1.9D-02, -5.8D-01, -1.3D-02, r^2= 1.1D+01 + Vector 84 Occ=0.000000D+00 E= 4.038554D-01 + MO Center= -9.2D-02, -6.3D-01, 4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.782684 2 H s 53 4.767421 4 H s - 14 2.745015 1 Li s 32 -2.544702 2 H s - 52 -2.473732 4 H s 42 2.351687 3 H s - 73 -2.239016 5 Li s 131 -2.225220 7 Li s - 149 2.112816 8 H s 127 -1.716446 7 Li s + 33 4.843472 2 H s 53 4.474313 4 H s + 32 -3.304038 2 H s 14 3.066819 1 Li s + 42 2.468245 3 H s 73 -2.212576 5 Li s + 52 -1.999794 4 H s 127 -1.859428 7 Li s + 149 1.836368 8 H s 98 -1.815131 6 Li s - Vector 85 Occ=0.000000D+00 E= 4.058932D-01 - MO Center= -1.1D-02, -3.9D-01, -2.3D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 4.047890D-01 + MO Center= 6.2D-02, -4.0D-01, -8.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.661745 2 H s 52 -7.697019 4 H s - 131 -4.869051 7 Li s 73 4.827514 5 Li s - 9 -2.371587 1 Li pz 97 -2.362985 6 Li pz - 7 2.338378 1 Li px 95 2.311609 6 Li px - 69 -2.070026 5 Li s 127 1.986078 7 Li s + 52 -7.538339 4 H s 32 7.011887 2 H s + 131 -4.221542 7 Li s 73 3.837043 5 Li s + 53 2.635016 4 H s 97 -2.467741 6 Li pz + 7 2.453030 1 Li px 9 -2.366435 1 Li pz + 95 2.308137 6 Li px 33 -1.768568 2 H s - Vector 86 Occ=0.000000D+00 E= 4.107670D-01 - MO Center= -5.5D-03, -4.3D-01, -5.1D-03, r^2= 9.8D+00 + Vector 86 Occ=0.000000D+00 E= 4.063730D-01 + MO Center= 2.3D-03, -5.1D-01, 8.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.742647 1 Li s 98 -10.610744 6 Li s - 102 -10.603220 6 Li s 14 10.242924 1 Li s - 11 2.483857 1 Li px 13 2.454566 1 Li pz - 99 2.423119 6 Li px 101 2.372807 6 Li pz - 94 -1.872010 6 Li s 6 1.798718 1 Li s + 10 10.338059 1 Li s 98 -10.231159 6 Li s + 102 -8.012640 6 Li s 14 7.320987 1 Li s + 11 2.553103 1 Li px 13 2.541062 1 Li pz + 99 2.359434 6 Li px 101 2.323985 6 Li pz + 94 -2.222343 6 Li s 8 2.085213 1 Li py - Vector 87 Occ=0.000000D+00 E= 4.198907D-01 - MO Center= 2.0D-02, 4.2D-01, 1.7D-03, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.190659D-01 + MO Center= 2.0D-02, 5.0D-01, -1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.881270 5 Li px 68 1.860040 5 Li pz - 124 -1.866473 7 Li px 126 -1.830980 7 Li pz - 28 -1.428915 1 Li dyz 25 1.402354 1 Li dxy - 116 1.349506 6 Li dyz 113 -1.333185 6 Li dxy - 9 -1.311249 1 Li pz 7 1.291713 1 Li px + 66 1.868997 5 Li px 68 1.837753 5 Li pz + 124 -1.838145 7 Li px 126 -1.804105 7 Li pz + 28 -1.403638 1 Li dyz 25 1.377727 1 Li dxy + 116 1.372568 6 Li dyz 113 -1.361359 6 Li dxy + 97 1.314294 6 Li pz 9 -1.297427 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.277087D-01 - MO Center= -1.0D-02, -1.5D-02, -5.1D-03, r^2= 9.6D+00 + Vector 88 Occ=0.000000D+00 E= 4.250477D-01 + MO Center= 7.0D-03, -1.4D-01, -1.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.360531 2 H s 53 -3.371987 4 H s - 73 -2.644319 5 Li s 131 2.640592 7 Li s - 32 2.485635 2 H s 52 -2.462373 4 H s - 67 -2.447360 5 Li py 125 2.447222 7 Li py - 86 1.928273 5 Li dyy 144 -1.931677 7 Li dyy + 52 -3.486346 4 H s 32 3.457547 2 H s + 33 3.093384 2 H s 53 -3.053782 4 H s + 67 -2.541840 5 Li py 125 2.499928 7 Li py + 86 2.132088 5 Li dyy 144 -2.095793 7 Li dyy + 131 1.737371 7 Li s 73 -1.675145 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.340599D-01 - MO Center= 1.7D-01, 1.5D-01, 1.8D-01, r^2= 9.8D+00 + Vector 89 Occ=0.000000D+00 E= 4.274804D-01 + MO Center= 4.0D-02, 1.5D-01, 6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 5.021568 8 H s 42 -4.536526 3 H s - 69 3.043590 5 Li s 127 3.048985 7 Li s - 14 2.907433 1 Li s 10 -2.669340 1 Li s - 150 -2.445228 8 H s 66 -2.158127 5 Li px - 126 -2.150712 7 Li pz 124 -1.661424 7 Li px + 127 10.496760 7 Li s 69 10.430351 5 Li s + 10 -6.403116 1 Li s 98 -6.304260 6 Li s + 43 -5.575137 3 H s 150 -5.435544 8 H s + 14 3.066502 1 Li s 73 -2.863313 5 Li s + 131 -2.867689 7 Li s 65 2.560498 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.360981D-01 - MO Center= -1.6D-01, 2.3D-01, -1.5D-01, r^2= 1.0D+01 + Vector 90 Occ=0.000000D+00 E= 4.320526D-01 + MO Center= -6.3D-02, 5.2D-03, -3.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.379449 5 Li s 127 10.417073 7 Li s - 98 -6.416811 6 Li s 10 -5.926913 1 Li s - 43 -5.628628 3 H s 150 -4.966902 8 H s - 65 2.278580 5 Li s 123 2.283536 7 Li s - 130 -2.271522 7 Li pz 70 -2.223540 5 Li px + 149 -4.760843 8 H s 42 4.658308 3 H s + 102 2.131785 6 Li s 14 -2.085168 1 Li s + 124 1.988181 7 Li px 68 1.926212 5 Li pz + 66 1.826406 5 Li px 126 1.834753 7 Li pz + 146 -1.242479 7 Li dzz 83 -1.219007 5 Li dxx - Vector 91 Occ=0.000000D+00 E= 4.576385D-01 - MO Center= -1.4D-02, -1.3D-01, -1.7D-02, r^2= 1.0D+01 + Vector 91 Occ=0.000000D+00 E= 4.560368D-01 + MO Center= -3.2D-02, -5.2D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.300484 6 Li s 73 -3.238975 5 Li s - 131 -3.216131 7 Li s 14 3.186496 1 Li s - 42 3.135238 3 H s 10 -2.844204 1 Li s - 149 2.824512 8 H s 98 -2.674525 6 Li s - 69 2.111301 5 Li s 127 2.104512 7 Li s + 9 -3.464348 1 Li pz 7 3.425532 1 Li px + 97 3.394908 6 Li pz 95 -3.347915 6 Li px + 116 2.216519 6 Li dyz 28 -2.161611 1 Li dyz + 113 -2.154894 6 Li dxy 25 2.126039 1 Li dxy + 24 1.690417 1 Li dxx 29 -1.698778 1 Li dzz - Vector 92 Occ=0.000000D+00 E= 4.603881D-01 - MO Center= -4.7D-02, -4.6D-01, -5.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.594563D-01 + MO Center= -5.1D-03, -7.1D-02, -8.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.599222 1 Li pz 7 3.551596 1 Li px - 97 3.448296 6 Li pz 95 -3.390306 6 Li px - 28 -2.244414 1 Li dyz 25 2.230374 1 Li dxy - 116 2.234067 6 Li dyz 113 -2.177050 6 Li dxy - 24 1.754211 1 Li dxx 29 -1.752844 1 Li dzz + 42 3.353269 3 H s 149 3.122372 8 H s + 14 3.083901 1 Li s 73 -3.087481 5 Li s + 102 3.088197 6 Li s 131 -3.040268 7 Li s + 10 -2.602907 1 Li s 98 -2.527830 6 Li s + 66 2.243941 5 Li px 124 -2.241859 7 Li px - Vector 93 Occ=0.000000D+00 E= 4.761032D-01 - MO Center= 3.6D-02, -2.9D-01, 2.9D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.721177D-01 + MO Center= 1.3D-02, -3.3D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.165913 7 Li s 73 4.126497 5 Li s - 67 -3.082050 5 Li py 125 3.081485 7 Li py - 127 3.000434 7 Li s 69 -2.981558 5 Li s - 97 2.358584 6 Li pz 95 -2.323511 6 Li px - 116 2.157212 6 Li dyz 113 -2.123216 6 Li dxy + 131 -4.350909 7 Li s 73 4.321254 5 Li s + 67 -3.006267 5 Li py 125 2.986279 7 Li py + 69 -2.799505 5 Li s 127 2.803592 7 Li s + 33 -2.089654 2 H s 53 2.099210 4 H s + 97 2.064366 6 Li pz 116 2.050401 6 Li dyz - Vector 94 Occ=0.000000D+00 E= 4.802615D-01 - MO Center= -3.9D-02, -1.8D-01, -2.6D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.775535D-01 + MO Center= -1.5D-02, -2.5D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.987514 3 H s 149 4.653583 8 H s - 32 4.059364 2 H s 52 4.042091 4 H s - 33 -3.596363 2 H s 53 -3.570096 4 H s - 102 -2.283809 6 Li s 67 -2.260831 5 Li py - 125 -2.263395 7 Li py 145 2.054844 7 Li dyz + 42 4.682233 3 H s 149 4.469182 8 H s + 32 4.269865 2 H s 52 4.262144 4 H s + 33 -3.649920 2 H s 53 -3.634708 4 H s + 102 -2.135164 6 Li s 125 -2.048522 7 Li py + 67 -2.022382 5 Li py 73 1.962682 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.821945D-01 - MO Center= 1.8D-02, 3.3D-03, 2.1D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.819186D-01 + MO Center= -3.5D-03, -1.0D-01, -1.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.215799 6 Li py 8 4.082348 1 Li py - 43 4.042415 3 H s 150 -3.715310 8 H s - 98 3.510484 6 Li s 14 -3.271986 1 Li s - 102 3.106349 6 Li s 10 -2.925403 1 Li s - 115 -2.522977 6 Li dyy 27 2.319045 1 Li dyy + 96 -4.055675 6 Li py 8 4.029525 1 Li py + 43 3.932046 3 H s 150 -3.744018 8 H s + 98 3.294024 6 Li s 14 -3.212835 1 Li s + 102 3.165374 6 Li s 10 -2.948514 1 Li s + 115 -2.485914 6 Li dyy 27 2.334751 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.426854D-01 - MO Center= 5.0D-02, 2.8D-01, 5.2D-02, r^2= 8.5D+00 + Vector 96 Occ=0.000000D+00 E= 5.420529D-01 + MO Center= 5.6D-02, 1.7D-01, 5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 -4.851262 6 Li s 42 -4.715669 3 H s - 6 4.552784 1 Li s 149 4.533863 8 H s - 150 -3.595794 8 H s 95 3.503834 6 Li px - 97 3.447504 6 Li pz 43 3.416875 3 H s - 7 3.175754 1 Li px 9 3.120268 1 Li pz + 102 6.519750 6 Li s 73 -6.130703 5 Li s + 131 -6.141635 7 Li s 14 5.714006 1 Li s + 96 -4.363618 6 Li py 8 -4.216372 1 Li py + 126 -4.163952 7 Li pz 66 -4.075027 5 Li px + 68 3.949038 5 Li pz 67 -3.907020 5 Li py + + Vector 97 Occ=0.000000D+00 E= 5.465448D-01 + MO Center= -3.8D-02, 2.3D-01, -3.5D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.157788 1 Li s 149 5.179573 8 H s + 42 -4.898757 3 H s 94 -4.786480 6 Li s + 7 4.279362 1 Li px 9 4.220371 1 Li pz + 43 3.985777 3 H s 95 3.896542 6 Li px + 97 3.836369 6 Li pz 150 -3.464920 8 H s + + Vector 98 Occ=0.000000D+00 E= 6.082516D-01 + MO Center= -1.9D-02, -3.4D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 26.115905 1 Li s 102 -25.720230 6 Li s + 7 -6.193874 1 Li px 9 -6.106139 1 Li pz + 95 -5.959581 6 Li px 6 -5.842241 1 Li s + 97 -5.845567 6 Li pz 94 5.774358 6 Li s + 98 -3.294206 6 Li s 10 3.250148 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.380168D-01 + MO Center= 7.5D-03, 4.9D-01, 9.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.581470 7 Li s 73 12.458261 5 Li s + 126 -4.262782 7 Li pz 66 4.144681 5 Li px + 68 -4.066620 5 Li pz 124 4.037154 7 Li px + 67 3.923096 5 Li py 125 -3.901616 7 Li py + 143 -2.879885 7 Li dxz 85 2.850220 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.598127D-01 + MO Center= 1.7D-02, 2.5D-01, 1.8D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 6.885125 6 Li s 73 -6.332188 5 Li s + 131 -6.221351 7 Li s 14 6.013249 1 Li s + 65 4.374451 5 Li s 123 4.390988 7 Li s + 42 -3.157356 3 H s 149 -3.096630 8 H s + 32 2.824263 2 H s 52 2.790062 4 H s + + Vector 101 Occ=0.000000D+00 E= 8.394223D-01 + MO Center= 2.3D-02, 6.3D-01, 1.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.630691 4 H s 32 2.614420 2 H s + 67 -2.035827 5 Li py 125 2.026501 7 Li py + 73 -1.611226 5 Li s 131 1.604142 7 Li s + 86 1.492715 5 Li dyy 144 -1.482931 7 Li dyy + 145 -1.264424 7 Li dyz 33 -1.256946 2 H s + + Vector 102 Occ=0.000000D+00 E= 8.607034D-01 + MO Center= 1.9D-03, -6.1D-01, -6.7D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.373110 2 H s 52 -4.380358 4 H s + 67 -1.096455 5 Li py 125 1.092197 7 Li py + 33 -0.927401 2 H s 53 0.927754 4 H s + 127 -0.880299 7 Li s 69 0.868050 5 Li s + 112 -0.867980 6 Li dxx 117 0.859659 6 Li dzz + + Vector 103 Occ=0.000000D+00 E= 8.640467D-01 + MO Center= 5.8D-03, -6.4D-01, -1.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.026775 6 Li s 14 -2.835434 1 Li s + 10 2.707837 1 Li s 98 -2.676566 6 Li s + 150 1.452735 8 H s 43 -1.400675 3 H s + 94 1.362984 6 Li s 115 -1.285107 6 Li dyy + 96 -1.228189 6 Li py 8 1.184835 1 Li py + + Vector 104 Occ=0.000000D+00 E= 8.654608D-01 + MO Center= -2.6D-02, -9.0D-02, -5.0D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.098555 6 Li pz 95 -1.078115 6 Li px + 9 -1.071830 1 Li pz 7 1.056646 1 Li px + 24 0.853391 1 Li dxx 29 -0.838947 1 Li dzz + 112 0.800046 6 Li dxx 117 -0.790522 6 Li dzz + 116 0.634247 6 Li dyz 113 -0.607234 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 8.736780D-01 + MO Center= -6.4D-03, -7.4D-03, -1.1D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -3.266878 5 Li s 127 -3.278775 7 Li s + 6 3.135476 1 Li s 94 3.030541 6 Li s + 42 2.614686 3 H s 102 2.450474 6 Li s + 149 2.455654 8 H s 73 -2.056135 5 Li s + 98 2.065330 6 Li s 131 -2.058175 7 Li s + + Vector 106 Occ=0.000000D+00 E= 9.190819D-01 + MO Center= 8.6D-03, 4.1D-01, 1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.737099 1 Li pz 24 0.738976 1 Li dxx + 29 -0.740261 1 Li dzz 7 0.728706 1 Li px + 117 -0.725526 6 Li dzz 112 0.720655 6 Li dxx + 97 0.697554 6 Li pz 95 -0.681450 6 Li px + 49 0.599939 3 H pz 156 -0.600960 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.642420D-01 + MO Center= 1.5D-02, 7.8D-01, 2.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.927985 6 Li s 73 -2.614671 5 Li s + 131 -2.611209 7 Li s 14 2.387389 1 Li s + 43 -1.941259 3 H s 150 -1.882283 8 H s + 6 1.790371 1 Li s 149 1.771558 8 H s + 94 1.674971 6 Li s 42 1.518267 3 H s + + Vector 108 Occ=0.000000D+00 E= 9.785409D-01 + MO Center= -1.4D-03, -3.3D-02, -4.9D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.961994 4 H s 32 3.929795 2 H s + 123 -2.129824 7 Li s 65 2.118056 5 Li s + 53 1.582257 4 H s 33 -1.539578 2 H s + 143 1.270582 7 Li dxz 85 -1.260798 5 Li dxz + 67 -1.058701 5 Li py 125 1.039526 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.913839D-01 + MO Center= -5.6D-03, -4.3D-01, -9.3D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.749482 5 Li s 127 -2.745260 7 Li s + 6 2.712053 1 Li s 94 2.587252 6 Li s + 33 1.560200 2 H s 53 1.552877 4 H s + 115 -1.149863 6 Li dyy 43 1.108031 3 H s + 27 -1.047965 1 Li dyy 98 1.002499 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.021938D+00 + MO Center= 2.1D-02, 9.5D-01, 2.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.189029 1 Li s 102 -15.152443 6 Li s + 42 3.535377 3 H s 149 -3.389940 8 H s + 7 -2.191687 1 Li px 96 2.195942 6 Li py + 9 -2.163000 1 Li pz 95 -2.133556 6 Li px + 97 -2.087336 6 Li pz 8 -1.964475 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.083698D+00 + MO Center= -1.0D-02, -4.8D-01, -1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.804403 5 Li s 123 2.800834 7 Li s + 108 -1.124695 6 Li dxz 20 -1.109729 1 Li dxz + 83 -1.043207 5 Li dxx 146 -1.043009 7 Li dzz + 88 -1.014776 5 Li dzz 141 -1.018876 7 Li dxx + 26 0.976391 1 Li dxz 114 0.970495 6 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.097653D+00 + MO Center= -7.0D-03, -1.2D-01, -8.2D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.017299 5 Li s 123 -4.014628 7 Li s + 32 3.904118 2 H s 52 3.896287 4 H s + 42 2.278134 3 H s 149 2.273793 8 H s + 127 2.144430 7 Li s 69 2.131166 5 Li s + 10 -1.647811 1 Li s 98 -1.613220 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.147356D+00 + MO Center= -2.5D-02, -3.4D-01, 1.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.739603 1 Li dyz 19 0.717536 1 Li dxy + 107 -0.718422 6 Li dxy 110 0.720950 6 Li dyz + 136 -0.611578 7 Li dxy 139 -0.577438 7 Li dyz + 81 0.570968 5 Li dyz 78 0.562137 5 Li dxy + 28 0.547299 1 Li dyz 113 0.541272 6 Li dxy + + Vector 114 Occ=0.000000D+00 E= 1.153196D+00 + MO Center= 3.3D-02, 2.8D-01, -1.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.575458 6 Li s 14 4.482095 1 Li s + 6 2.482525 1 Li s 94 -2.379841 6 Li s + 10 2.046490 1 Li s 98 -1.985924 6 Li s + 41 1.347071 3 H s 148 -1.331140 8 H s + 27 -1.116381 1 Li dyy 115 1.104030 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.180568D+00 + MO Center= 4.5D-02, 5.3D-02, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.779043 1 Li s 94 3.602744 6 Li s + 14 -3.244802 1 Li s 73 3.114872 5 Li s + 131 2.972305 7 Li s 102 -2.924867 6 Li s + 98 2.482686 6 Li s 10 2.221865 1 Li s + 149 -1.504722 8 H s 33 -1.468855 2 H s + + Vector 116 Occ=0.000000D+00 E= 1.185738D+00 + MO Center= -2.2D-02, 5.7D-02, -4.3D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.230964 7 Li s 65 5.162902 5 Li s + 127 -2.411427 7 Li s 69 2.343772 5 Li s + 131 2.176059 7 Li s 73 -1.979557 5 Li s + 141 1.572901 7 Li dxx 83 -1.537913 5 Li dxx + 88 -1.544241 5 Li dzz 146 1.534649 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.190353D+00 + MO Center= -1.5D-02, 7.5D-01, -1.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.349448 8 H s 41 2.297107 3 H s + 102 1.532548 6 Li s 10 -1.395597 1 Li s + 43 1.285446 3 H s 150 -1.236840 8 H s + 42 1.196888 3 H s 94 -1.183531 6 Li s + 47 1.034679 3 H px 49 1.021918 3 H pz + + Vector 118 Occ=0.000000D+00 E= 1.213099D+00 + MO Center= 1.6D-04, 4.2D-01, 7.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -2.103591 7 Li s 73 2.071617 5 Li s + 126 -1.483806 7 Li pz 66 1.449278 5 Li px + 68 -1.447619 5 Li pz 124 1.427402 7 Li px + 33 1.410815 2 H s 53 -1.414190 4 H s + 143 -1.223575 7 Li dxz 85 1.215532 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.234683D+00 + MO Center= 9.0D-03, -1.6D-01, 5.8D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.193332 6 Li pz 7 1.166238 1 Li px + 116 1.155616 6 Li dyz 9 -1.134608 1 Li pz + 95 -1.136544 6 Li px 25 1.086415 1 Li dxy + 113 -1.089871 6 Li dxy 28 -1.044808 1 Li dyz + 142 0.902287 7 Li dxy 87 -0.890983 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.242177D+00 + MO Center= -1.4D-02, -8.9D-01, -1.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.473645 6 Li s 6 4.412665 1 Li s + 10 3.642956 1 Li s 98 -3.561757 6 Li s + 14 -2.986731 1 Li s 102 2.984258 6 Li s + 96 -1.510560 6 Li py 8 1.431986 1 Li py + 113 1.306028 6 Li dxy 28 1.276131 1 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.249426D+00 + MO Center= 2.0D-02, 7.1D-01, 2.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.930992 5 Li s 127 5.947463 7 Li s + 43 -3.568340 3 H s 98 -3.573176 6 Li s + 65 3.537435 5 Li s 123 3.548024 7 Li s + 150 -3.459994 8 H s 10 -3.431196 1 Li s + 14 3.041137 1 Li s 73 -3.013205 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.318177D+00 + MO Center= 1.6D-04, -4.1D-01, 1.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.967872 1 Li s 102 -2.935957 6 Li s + 94 2.024527 6 Li s 6 -1.902912 1 Li s + 96 0.954971 6 Li py 8 -0.889215 1 Li py + 10 -0.836516 1 Li s 98 0.765401 6 Li s + 148 -0.732672 8 H s 41 0.705946 3 H s + + Vector 123 Occ=0.000000D+00 E= 1.319791D+00 + MO Center= -2.3D-02, -4.4D-01, -2.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.831793 2 H s 53 2.827179 4 H s + 32 -2.363627 2 H s 52 -2.361964 4 H s + 14 1.423522 1 Li s 131 -1.426758 7 Li s + 73 -1.403390 5 Li s 102 1.358952 6 Li s + 6 1.144337 1 Li s 94 1.096023 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.334369D+00 + MO Center= 2.8D-03, -5.9D-01, -1.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.644737 1 Li dxx 23 -0.638093 1 Li dzz + 106 0.637464 6 Li dxx 111 -0.637591 6 Li dzz + 57 0.466924 4 H px 37 -0.461922 2 H px + 59 0.450135 4 H pz 39 -0.446375 2 H pz + 77 0.327237 5 Li dxx 7 0.323391 1 Li px + + Vector 125 Occ=0.000000D+00 E= 1.345966D+00 + MO Center= -3.9D-03, -1.1D-01, -1.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.564577 5 Li s 123 -1.549841 7 Li s + 69 -0.895387 5 Li s 127 0.893486 7 Li s + 33 -0.823968 2 H s 53 0.807739 4 H s + 137 0.774874 7 Li dxz 79 -0.769916 5 Li dxz + 22 -0.665098 1 Li dyz 19 0.651864 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.365846D+00 + MO Center= -1.1D-02, 8.7D-02, 5.3D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.882157 6 Li s 6 1.787813 1 Li s + 123 -1.786858 7 Li s 65 -1.764666 5 Li s + 14 -1.452410 1 Li s 131 1.337816 7 Li s + 73 1.320106 5 Li s 102 -1.245392 6 Li s + 52 -0.849265 4 H s 32 -0.844979 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.375913D+00 + MO Center= -1.6D-02, -1.0D+00, -2.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.897932 1 Li s 94 -6.838264 6 Li s + 115 2.284007 6 Li dyy 27 -2.261014 1 Li dyy + 98 -2.002876 6 Li s 10 1.951240 1 Li s + 114 -1.713370 6 Li dxz 26 1.673992 1 Li dxz + 29 -1.410652 1 Li dzz 24 -1.384289 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.403817D+00 + MO Center= 2.1D-02, 7.6D-01, 3.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.676799 3 H pz 156 0.679371 8 H pz + 47 0.671424 3 H px 154 -0.663106 8 H px + 135 -0.578273 7 Li dxx 82 0.572725 5 Li dzz + 77 -0.535365 5 Li dxx 140 0.533063 7 Li dzz + 78 0.415836 5 Li dxy 139 -0.417365 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.454210D+00 + MO Center= -1.9D-02, -7.4D-01, -2.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.787481 7 Li s 73 4.761146 5 Li s + 123 -2.855270 7 Li s 65 2.825831 5 Li s + 33 -1.562347 2 H s 53 1.561794 4 H s + 86 -1.548139 5 Li dyy 144 1.555827 7 Li dyy + 146 1.454193 7 Li dzz 83 -1.426685 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.475956D+00 + MO Center= -1.2D-02, -2.8D-01, -1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.436199 6 Li s 6 3.386604 1 Li s + 65 2.550864 5 Li s 123 2.501141 7 Li s + 69 -2.282430 5 Li s 127 -2.278504 7 Li s + 14 -2.195693 1 Li s 73 2.145520 5 Li s + 102 -2.153917 6 Li s 131 2.086887 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.526061D+00 + MO Center= 8.8D-03, 7.6D-01, 1.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.921259 5 Li s 131 -1.913474 7 Li s + 65 1.249693 5 Li s 123 -1.238127 7 Li s + 139 -0.828608 7 Li dyz 78 0.798809 5 Li dxy + 86 -0.787600 5 Li dyy 81 -0.777199 5 Li dyz + 136 0.778077 7 Li dxy 144 0.779657 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.578370D+00 + MO Center= 3.5D-02, 1.1D+00, 4.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.375343 3 H s 148 -6.368465 8 H s + 102 3.403588 6 Li s 14 -3.321657 1 Li s + 154 2.912394 8 H px 47 2.895726 3 H px + 156 2.863226 8 H pz 49 2.848494 3 H pz + 43 -2.558666 3 H s 150 2.467881 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.603008D+00 + MO Center= -4.0D-03, 1.0D-01, -7.0D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.622563 5 Li s 123 12.597390 7 Li s + 6 12.002536 1 Li s 94 11.851292 6 Li s + 86 -4.751617 5 Li dyy 144 -4.743794 7 Li dyy + 88 -4.599833 5 Li dzz 83 -4.566848 5 Li dxx + 141 -4.579270 7 Li dxx 146 -4.573204 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.655263D+00 + MO Center= 1.7D-02, 7.9D-01, 1.0D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.452889 5 Li s 123 -16.402562 7 Li s + 86 -6.568970 5 Li dyy 144 6.540591 7 Li dyy + 83 -6.310482 5 Li dxx 88 -6.293676 5 Li dzz + 146 6.306310 7 Li dzz 141 6.259793 7 Li dxx + 61 -3.106727 5 Li s 119 3.095681 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.712653D+00 + MO Center= -8.0D-03, -3.8D-01, 3.5D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.629939 6 Li s 6 13.523268 1 Li s + 123 -8.905454 7 Li s 65 -8.790313 5 Li s + 115 -5.735014 6 Li dyy 27 -5.617652 1 Li dyy + 24 -5.409345 1 Li dxx 29 -5.415169 1 Li dzz + 112 -5.430855 6 Li dxx 117 -5.426770 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.737496D+00 + MO Center= -2.3D-02, -1.1D+00, -2.7D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.148402 1 Li s 102 -16.147666 6 Li s + 6 13.610600 1 Li s 94 -13.583639 6 Li s + 24 -6.589629 1 Li dxx 29 -6.569225 1 Li dzz + 112 6.556480 6 Li dxx 117 6.530606 6 Li dzz + 27 -5.990657 1 Li dyy 115 6.016377 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.449148D+00 + MO Center= 3.9D-04, -5.2D-01, -2.1D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.482486 4 H s 32 2.444692 2 H s + 51 -1.955220 4 H s 31 -1.930650 2 H s + 102 -1.766837 6 Li s 131 1.726289 7 Li s + 14 -1.682927 1 Li s 73 1.690470 5 Li s + 53 -1.460947 4 H s 33 -1.445641 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.500904D+00 + MO Center= -2.6D-02, -8.2D-01, -9.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.984121 2 H s 52 -2.956675 4 H s + 31 -2.127205 2 H s 51 2.103504 4 H s + 73 1.986554 5 Li s 131 -1.975769 7 Li s + 33 -1.299167 2 H s 53 1.280532 4 H s + 30 1.173091 2 H s 50 -1.159743 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.619599D+00 + MO Center= 4.2D-02, 1.0D+00, 4.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.152027 8 H s 42 1.915518 3 H s + 148 -1.599364 8 H s 102 -1.512103 6 Li s + 131 1.336823 7 Li s 73 1.327767 5 Li s + 14 -1.249866 1 Li s 41 -1.167026 3 H s + 6 -1.061776 1 Li s 147 1.061413 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.656289D+00 + MO Center= 1.9D-02, 1.4D+00, 2.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.472495 3 H s 148 -4.323078 8 H s + 42 -2.956967 3 H s 149 2.710524 8 H s + 94 1.951035 6 Li s 14 1.860491 1 Li s + 6 -1.802470 1 Li s 43 1.688669 3 H s + 102 -1.658152 6 Li s 150 -1.637932 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.481840D+00 + MO Center= -6.2D-03, -8.8D-01, -3.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.672937 6 Li s 14 -1.650602 1 Li s + 6 1.613584 1 Li s 94 -1.606512 6 Li s + 98 1.126555 6 Li s 10 -1.105485 1 Li s + 54 -0.661580 4 H px 34 -0.655175 2 H px + 56 -0.652019 4 H pz 36 -0.643156 2 H pz + + Vector 142 Occ=0.000000D+00 E= 3.493437D+00 + MO Center= -2.9D-02, -8.9D-01, -1.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.670786 2 H px 54 -0.655446 4 H px + 36 0.651879 2 H pz 56 -0.652626 4 H pz + 97 0.653429 6 Li pz 9 -0.643678 1 Li pz + 95 -0.645655 6 Li px 7 0.630223 1 Li px + 37 -0.597886 2 H px 57 0.583631 4 H px + + Vector 143 Occ=0.000000D+00 E= 3.512761D+00 + MO Center= -1.9D-02, -9.2D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.334765 5 Li s 123 -1.337339 7 Li s + 73 -0.937595 5 Li s 131 0.939720 7 Li s + 35 -0.775807 2 H py 55 0.778976 4 H py + 38 0.742432 2 H py 58 -0.745392 4 H py + 67 -0.516868 5 Li py 125 0.515583 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.539017D+00 + MO Center= -1.6D-02, -9.0D-01, -2.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.117177 5 Li s 69 -1.108647 5 Li s + 123 1.111448 7 Li s 127 -1.112230 7 Li s + 10 0.950433 1 Li s 98 0.939777 6 Li s + 55 0.859169 4 H py 35 0.853598 2 H py + 58 -0.832226 4 H py 38 -0.826805 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.609899D+00 + MO Center= -8.1D-03, -8.5D-01, -2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.837514 4 H s 32 1.815478 2 H s + 65 1.440743 5 Li s 123 -1.443309 7 Li s + 53 0.582982 4 H s 33 -0.576884 2 H s + 56 0.568554 4 H pz 34 -0.551942 2 H px + 36 0.535675 2 H pz 54 -0.538200 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.656229D+00 + MO Center= -3.1D-03, 1.4D-01, 1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.777723 5 Li s 127 1.782658 7 Li s + 32 1.607923 2 H s 52 1.582315 4 H s + 14 1.442694 1 Li s 94 -1.421895 6 Li s + 6 -1.411609 1 Li s 131 -1.418062 7 Li s + 73 -1.409443 5 Li s 102 1.379899 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.770234D+00 + MO Center= 1.6D-02, 6.0D-01, 1.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.174764 2 H s 52 -1.176135 4 H s + 14 1.073575 1 Li s 41 -0.997120 3 H s + 148 -0.983872 8 H s 43 -0.942838 3 H s + 73 -0.928561 5 Li s 131 -0.932940 7 Li s + 150 -0.911107 8 H s 69 0.893625 5 Li s + + Vector 148 Occ=0.000000D+00 E= 4.175941D+00 + MO Center= 5.1D-02, 1.5D+00, 4.9D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.897972 5 Li s 123 -1.853824 7 Li s + 131 0.680421 7 Li s 153 -0.665681 8 H pz + 73 -0.650704 5 Li s 151 0.652135 8 H px + 46 -0.639443 3 H pz 44 0.630452 3 H px + 156 0.586460 8 H pz 154 -0.573407 8 H px + + Vector 149 Occ=0.000000D+00 E= 4.192836D+00 + MO Center= 3.3D-02, 1.2D+00, 4.3D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.808778 8 H s 42 1.782086 3 H s + 6 1.354749 1 Li s 102 1.323497 6 Li s + 32 1.295936 2 H s 52 1.288075 4 H s + 127 1.190698 7 Li s 69 1.178120 5 Li s + 94 1.158279 6 Li s 73 -1.041109 5 Li s + + Vector 150 Occ=0.000000D+00 E= 4.224268D+00 + MO Center= 3.3D-02, 1.4D+00, 3.9D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.366346 6 Li s 14 4.338098 1 Li s + 94 1.951426 6 Li s 6 -1.728566 1 Li s + 42 1.107889 3 H s 149 -1.024979 8 H s + 45 0.938354 3 H py 152 -0.915069 8 H py + 48 -0.895352 3 H py 155 0.853971 8 H py + + Vector 151 Occ=0.000000D+00 E= 4.244417D+00 + MO Center= 2.4D-02, 1.5D+00, 3.2D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.688841 3 H pz 49 0.682248 3 H pz + 44 0.678272 3 H px 47 -0.669248 3 H px + 153 0.662836 8 H pz 151 -0.652457 8 H px + 156 -0.654220 8 H pz 154 0.647033 8 H px + 124 0.154174 7 Li px 68 -0.152219 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.309781D+00 + MO Center= 6.3D-03, 1.0D-01, 1.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 2.412137 7 Li s 65 2.399475 5 Li s + 94 -1.332125 6 Li s 6 -1.285851 1 Li s + 60 -0.807522 5 Li s 118 -0.810644 7 Li s + 89 0.753241 6 Li s 1 0.733095 1 Li s + 90 -0.721269 6 Li s 119 0.707267 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.351983D+00 + MO Center= 1.6D-02, 8.9D-01, 1.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.593341 5 Li s 123 -2.590482 7 Li s + 60 -1.129153 5 Li s 118 1.128999 7 Li s + 61 1.027543 5 Li s 119 -1.028149 7 Li s + 80 -0.655299 5 Li dyy 138 0.655038 7 Li dyy + 77 -0.651482 5 Li dxx 82 -0.652083 5 Li dzz + + Vector 154 Occ=0.000000D+00 E= 4.352469D+00 + MO Center= -4.7D-02, -1.0D+00, -4.8D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.167468 1 Li s 94 -3.090429 6 Li s + 14 -1.719594 1 Li s 102 1.677509 6 Li s + 1 -1.166926 1 Li s 98 1.163709 6 Li s + 10 -1.145295 1 Li s 89 1.131035 6 Li s + 2 1.076361 1 Li s 90 -1.045813 6 Li s + + Vector 155 Occ=0.000000D+00 E= 4.408165D+00 + MO Center= 1.1D-02, -2.7D-01, 8.4D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.287609 6 Li s 6 2.265052 1 Li s + 65 2.188034 5 Li s 123 2.195510 7 Li s + 89 -0.877417 6 Li s 1 -0.849960 1 Li s + 60 -0.739454 5 Li s 118 -0.738580 7 Li s + 90 0.715348 6 Li s 2 0.685934 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.680382D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.036499 6 Li s 14 1.994354 1 Li s + 41 -1.940420 3 H s 148 1.941505 8 H s + 42 -1.321555 3 H s 149 1.324445 8 H s + 47 -1.131439 3 H px 154 -1.134844 8 H px + 49 -1.112755 3 H pz 156 -1.116526 8 H pz alpha - beta orbital overlaps @@ -13288,98 +21852,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.997 0.997 0.999 0.999 0.999 0.999 1.000 0.953 0.914 0.989 + overlap 0.997 0.997 1.000 1.000 0.999 0.999 1.000 0.959 0.933 0.989 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 12 13 14 15 16 17 18 19 20 - overlap 0.956 0.973 0.911 0.940 0.941 0.975 0.922 0.987 0.917 0.975 + overlap 0.985 0.985 0.913 0.917 0.935 0.977 0.922 0.985 0.895 0.978 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 23 22 21 25 27 26 28 29 35 - overlap 0.847 0.893 0.969 0.992 0.935 0.916 0.940 0.986 0.963 0.690 + beta 21 24 23 22 25 27 26 28 29 30 + overlap 0.698 0.860 0.964 0.792 0.922 0.901 0.946 0.982 0.956 0.699 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 37 39 33 34 36 38 40 - overlap 0.731 0.933 0.883 0.928 0.922 0.750 0.927 0.763 0.925 0.868 + beta 35 31 32 37 39 36 34 33 38 40 + overlap 0.704 0.861 0.925 0.918 0.905 0.630 0.952 0.743 0.918 0.867 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 44 46 47 48 50 57 - overlap 0.959 0.988 0.974 0.896 0.955 0.977 0.913 0.914 0.811 0.577 + beta 41 42 43 45 44 46 47 48 50 51 + overlap 0.958 0.987 0.982 0.898 0.947 0.983 0.919 0.932 0.882 0.982 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 49 52 54 53 55 56 58 59 60 - overlap 0.975 0.959 0.948 0.619 0.833 0.966 0.979 0.991 0.983 0.991 + beta 49 54 52 53 57 55 56 58 59 60 + overlap 0.964 0.660 0.940 0.912 0.752 0.958 0.972 0.990 0.981 0.989 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 64 65 63 67 66 68 69 70 - overlap 0.996 0.992 0.988 0.989 0.992 0.959 0.994 0.957 0.995 0.987 + beta 61 62 64 65 63 66 67 68 69 70 + overlap 0.996 0.993 0.991 0.981 0.984 0.995 0.918 0.916 0.994 0.979 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 75 74 76 77 78 80 82 - overlap 0.988 0.996 0.986 0.974 0.999 0.973 0.991 0.996 0.989 0.937 + beta 71 72 73 74 76 75 77 78 79 81 + overlap 0.981 0.996 0.985 0.976 0.975 0.999 0.993 0.993 0.915 0.897 alpha 81 82 83 84 85 86 87 88 89 90 - beta 79 81 83 84 86 85 87 89 88 90 - overlap 0.963 0.997 0.988 0.981 0.957 0.967 0.962 0.897 0.997 0.951 + beta 80 82 83 86 84 87 85 90 88 89 + overlap 0.972 0.938 0.983 0.898 0.955 0.985 0.988 0.938 0.777 0.766 alpha 91 92 93 94 95 96 97 98 99 100 - beta 95 91 92 93 94 96 97 98 99 100 - overlap 0.748 0.970 0.998 0.998 0.995 0.780 0.984 0.945 0.998 0.983 + beta 92 91 95 93 94 97 96 98 99 100 + overlap 0.978 0.992 0.841 0.996 0.994 0.808 0.984 0.922 0.998 0.986 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 104 102 105 103 106 107 110 108 109 - overlap 0.952 0.851 0.987 0.927 0.878 0.933 0.928 0.972 0.989 0.984 + beta 101 104 105 103 102 106 107 108 110 109 + overlap 0.954 0.929 0.958 0.993 0.959 0.929 0.956 0.991 0.975 0.977 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 114 113 117 115 116 118 119 120 - overlap 0.934 0.929 0.899 0.999 0.893 0.977 0.989 0.990 0.991 0.998 + overlap 0.789 0.789 0.888 0.998 0.879 0.977 0.992 0.991 0.999 0.980 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 127 126 128 132 129 - overlap 0.988 0.986 0.978 0.997 0.996 0.711 0.795 0.986 0.878 1.000 + beta 121 122 123 124 125 126 127 128 132 129 + overlap 0.974 0.992 0.997 0.981 0.997 0.991 0.979 0.981 0.961 1.000 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 139 137 138 140 - overlap 0.998 0.996 0.999 0.999 0.997 0.992 0.980 0.917 1.000 0.894 + beta 130 131 133 134 135 136 140 137 138 139 + overlap 0.996 0.996 0.999 0.999 0.999 0.991 0.980 0.868 1.000 0.862 alpha 141 142 143 144 145 146 147 148 149 150 - beta 145 141 142 143 144 147 146 149 150 148 - overlap 0.922 0.999 1.000 1.000 0.932 0.763 0.928 0.912 0.990 0.989 + beta 146 141 142 143 144 147 145 148 150 151 + overlap 0.717 1.000 1.000 1.000 0.956 0.586 0.974 0.957 0.850 0.999 alpha 151 152 153 154 155 156 - beta 151 152 154 153 155 156 - overlap 0.773 0.967 0.906 0.990 0.976 0.889 + beta 149 152 153 154 155 156 + overlap 0.654 0.964 0.980 0.985 0.999 0.993 -------------------------- Expectation value of S2: -------------------------- - = 0.7535 (Exact = 0.7500) + = 0.7537 (Exact = 0.7500) center of mass -------------- - x = -0.00307366 y = -0.13375038 z = -0.00394547 + x = -0.00294462 y = -0.12243925 z = -0.00374275 moments of inertia (a.u.) ------------------ - 244.939130469272 -1.260867653709 45.447190737892 - -1.260867653709 254.755018970563 -0.859507388214 - 45.447190737892 -0.859507388214 243.493153111541 + 252.385364842534 -1.211206331831 46.569731185787 + -1.211206331831 261.901844253198 -0.721367136745 + 46.569731185787 -0.721367136745 250.648770373041 Multipole analysis of the density --------------------------------- @@ -13388,20 +21952,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 0.000010 -0.020095 0.021868 -0.001763 - 1 0 1 0 0.262831 -0.542925 1.342904 -0.537147 - 1 0 0 1 -0.002061 -0.024126 0.027852 -0.005787 + 1 1 0 0 0.005212 -0.014138 0.019735 -0.000385 + 1 0 1 0 0.393771 -0.495824 1.305896 -0.416301 + 1 0 0 1 0.002740 -0.018605 0.024966 -0.003621 - 2 2 0 0 -4.594930 -35.022690 -28.019489 58.447249 - 2 1 1 0 0.069640 -0.337445 -0.422858 0.829943 - 2 1 0 1 -2.089522 9.159890 11.701219 -22.950631 - 2 0 2 0 -5.863346 -37.318165 -30.878153 62.332971 - 2 0 1 1 0.035979 -0.286426 -0.358586 0.680991 - 2 0 0 2 -4.529921 -35.314162 -28.399423 59.183663 + 2 2 0 0 -4.608093 -35.958293 -28.405680 59.755881 + 2 1 1 0 0.086270 -0.304690 -0.411357 0.802317 + 2 1 0 1 -2.469507 9.124026 11.781973 -23.375506 + 2 0 2 0 -5.379907 -37.765237 -31.417712 63.803041 + 2 0 1 1 0.050625 -0.229735 -0.326773 0.607133 + 2 0 0 2 -4.501681 -36.293796 -28.812584 60.604700 Line search: - step= 1.00 grad=-1.5D-03 hess= 3.9D-04 energy= -31.956622 mode=downhill - new step= 1.89 predicted energy= -31.956931 + step= 1.00 grad=-5.8D-04 hess= 9.5D-05 energy= -31.957228 mode=downhill + new step= 3.03 predicted energy= -31.957619 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 @@ -13415,14 +21987,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.92792360 -1.09751247 -0.91861968 - 2 h 1.0000 -1.01195742 -0.90159007 0.98703819 - 3 h 1.0000 -0.28100323 1.54720937 -0.26746303 - 4 h 1.0000 0.97395136 -0.89234111 -1.03267936 - 5 li 3.0000 1.27524799 0.85574887 -1.26325617 - 6 li 3.0000 0.88715628 -1.15566977 0.86696485 - 7 li 3.0000 -1.24756063 0.84192306 1.29826257 - 8 h 1.0000 0.35683575 1.51242421 0.35871210 + 1 li 3.0000 -0.94174494 -1.09096010 -0.93245532 + 2 h 1.0000 -0.98594961 -0.89893019 0.96198765 + 3 h 1.0000 -0.27226986 1.51459940 -0.25994335 + 4 h 1.0000 0.95076698 -0.88820183 -1.00420425 + 5 li 3.0000 1.29042659 0.88182798 -1.28103387 + 6 li 3.0000 0.90045163 -1.15541988 0.88179467 + 7 li 3.0000 -1.26233564 0.86759664 1.31535957 + 8 h 1.0000 0.34540136 1.47968009 0.34745438 Atomic Mass ----------- @@ -13431,13 +22003,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.4684875601 + Effective nuclear repulsion energy (a.u.) 22.3898733683 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0026709644 -0.7574560084 -0.0081964834 + -0.0031335859 -0.5361504550 -0.0070116959 NWChem DFT Module @@ -13471,9 +22043,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -13482,15 +22054,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 18.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -13498,7 +22070,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -13510,1947 +22082,3203 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 197.1 - Time prior to 1st pass: 197.1 + Time after variat. SCF: 35.6 + Time prior to 1st pass: 35.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 + Grid integrated density: 15.000003815503 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9568293207 -5.44D+01 4.08D-04 1.89D-04 201.7 - 2.76D-04 1.56D-04 - d= 0,ls=0.0,diis 2 -31.9569555636 -1.26D-04 1.65D-04 1.34D-05 206.3 - 2.66D-05 9.66D-06 - d= 0,ls=0.0,diis 3 -31.9569626984 -7.13D-06 2.60D-05 1.86D-06 210.9 - 8.58D-06 1.69D-06 - d= 0,ls=0.0,diis 4 -31.9569639778 -1.28D-06 2.56D-05 9.66D-08 215.4 - 2.42D-06 4.94D-08 - d= 0,ls=0.0,diis 5 -31.9569641074 -1.30D-07 9.03D-06 1.29D-08 219.9 - 1.22D-06 6.43D-09 + d= 0,ls=0.0,diis 1 -31.9574349964 -5.43D+01 2.35D-04 3.27D-04 36.1 + 1.61D-04 3.22D-04 + Grid integrated density: 15.000003817518 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9576442174 -2.09D-04 9.05D-05 6.24D-05 36.6 + 1.59D-05 1.19D-05 + Grid integrated density: 15.000003818392 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9576671294 -2.29D-05 8.63D-05 4.89D-06 37.2 + 1.06D-05 1.73D-06 + Grid integrated density: 15.000003813368 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9576716405 -4.51D-06 3.25D-05 6.05D-07 37.7 + 2.93D-06 1.28D-07 + Grid integrated density: 15.000003811935 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9576719674 -3.27D-07 1.20D-05 2.04D-08 38.3 + 8.06D-07 1.96D-08 + Grid integrated density: 15.000003811537 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9576719875 -2.00D-08 4.30D-06 1.76D-09 38.8 + 4.26D-07 7.23D-10 + Grid integrated density: 15.000003811382 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9576719898 -2.36D-09 1.97D-06 2.14D-10 39.3 + 1.37D-07 1.15D-10 + Grid integrated density: 15.000003811352 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 8 -31.9576719902 -3.87D-10 4.38D-07 1.61D-11 39.9 + 6.85D-08 1.07D-11 - Total DFT energy = -31.956964107395 - One electron energy = -83.709158408545 - Coulomb energy = 37.720385529572 - Exchange-Corr. energy = -8.436678788570 - Nuclear repulsion energy = 22.468487560149 + Total DFT energy = -31.957671990225 + One electron energy = -83.573482219457 + Coulomb energy = 37.663805842718 + Exchange-Corr. energy = -8.437868981807 + Nuclear repulsion energy = 22.389873368322 - Numeric. integr. density = 14.999996935332 + Numeric. integr. density = 15.000003811352 - Total iterative time = 22.8s + Total iterative time = 4.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.286080D+00 - MO Center= 1.2D+00, 8.6D-01, -1.2D+00, r^2= 4.6D-01 + Vector 1 Occ=1.000000D+00 E=-2.287902D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.612008 5 Li s 61 0.394784 5 Li s + 60 0.608561 5 Li s 61 0.392694 5 Li s + 118 0.120078 7 Li s 119 0.078036 7 Li s + 65 0.073318 5 Li s 86 -0.054065 5 Li dyy + 83 -0.052978 5 Li dxx 88 -0.052940 5 Li dzz + 66 0.034009 5 Li px 68 -0.033696 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.285853D+00 - MO Center= -1.2D+00, 8.4D-01, 1.2D+00, r^2= 4.6D-01 + Vector 2 Occ=1.000000D+00 E=-2.287733D+00 + MO Center= -1.2D+00, 8.7D-01, 1.2D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.612063 7 Li s 119 0.394612 7 Li s + 118 0.608615 7 Li s 119 0.392490 7 Li s + 60 -0.120372 5 Li s 123 0.078469 7 Li s + 61 -0.077076 5 Li s 144 -0.055655 7 Li dyy + 146 -0.053424 7 Li dzz 141 -0.052778 7 Li dxx + 126 0.032406 7 Li pz 124 -0.030885 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.274597D+00 - MO Center= -6.8D-02, -1.1D+00, -7.3D-02, r^2= 1.8D+00 + Vector 3 Occ=1.000000D+00 E=-2.269474D+00 + MO Center= -2.5D-01, -1.1D+00, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.449823 1 Li s 89 0.426535 6 Li s - 2 0.290037 1 Li s 90 0.275154 6 Li s + 1 0.489415 1 Li s 89 0.380524 6 Li s + 2 0.315689 1 Li s 90 0.246131 6 Li s + 6 0.074475 1 Li s 94 0.066892 6 Li s + 24 -0.044434 1 Li dxx 29 -0.044431 1 Li dzz + 27 -0.043284 1 Li dyy 10 0.036161 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.273793D+00 - MO Center= 2.8D-02, -1.1D+00, 2.1D-02, r^2= 1.8D+00 + Vector 4 Occ=1.000000D+00 E=-2.268751D+00 + MO Center= 2.1D-01, -1.1D+00, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.450700 6 Li s 1 0.427466 1 Li s - 90 -0.287901 6 Li s 2 0.272954 1 Li s - 14 0.260563 1 Li s 102 -0.261694 6 Li s + 89 0.490154 6 Li s 1 -0.381478 1 Li s + 90 0.313465 6 Li s 2 -0.243299 1 Li s + 14 -0.239267 1 Li s 102 0.239053 6 Li s + 98 0.077454 6 Li s 10 -0.070001 1 Li s + 112 -0.050578 6 Li dxx 117 -0.050245 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.641744D-01 - MO Center= 3.6D-02, 1.4D+00, 4.3D-02, r^2= 1.0D+00 + Vector 5 Occ=1.000000D+00 E=-6.703130D-01 + MO Center= 3.5D-02, 1.4D+00, 4.1D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229308 3 H s 148 0.229204 8 H s - 40 0.189598 3 H s 147 0.189446 8 H s - 42 0.168958 3 H s 149 0.168768 8 H s + 41 0.228838 3 H s 148 0.228552 8 H s + 40 0.191959 3 H s 147 0.191864 8 H s + 42 0.170623 3 H s 149 0.170501 8 H s + 69 0.112527 5 Li s 127 0.112767 7 Li s + 65 0.099414 5 Li s 123 0.099359 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.656691D-01 - MO Center= -1.7D-02, -7.7D-01, -2.0D-02, r^2= 3.1D+00 + Vector 6 Occ=1.000000D+00 E=-4.626370D-01 + MO Center= -1.6D-02, -7.7D-01, -1.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.231878 2 H s 52 0.231799 4 H s - 6 0.209322 1 Li s 94 0.206661 6 Li s - 31 0.184663 2 H s 51 0.184667 4 H s + 32 0.231443 2 H s 52 0.231291 4 H s + 6 0.206791 1 Li s 94 0.204750 6 Li s + 31 0.184088 2 H s 51 0.183917 4 H s + 30 0.144376 2 H s 50 0.144257 4 H s + 65 0.126504 5 Li s 123 0.126674 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.275514D-01 - MO Center= -1.7D-02, -8.3D-01, -2.1D-02, r^2= 3.4D+00 + Vector 7 Occ=1.000000D+00 E=-4.218725D-01 + MO Center= -1.5D-02, -8.2D-01, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.236046 2 H s 52 -0.236068 4 H s - 31 0.205029 2 H s 51 -0.205047 4 H s - 30 0.158303 2 H s 50 -0.158299 4 H s - 65 -0.157523 5 Li s 123 0.157538 7 Li s + 32 0.236648 2 H s 52 -0.236803 4 H s + 31 0.203922 2 H s 51 -0.204023 4 H s + 65 -0.162199 5 Li s 123 0.162093 7 Li s + 30 0.158346 2 H s 50 -0.158455 4 H s + 5 0.060157 1 Li pz 93 0.060148 6 Li pz - Vector 8 Occ=1.000000D+00 E=-2.956378D-01 - MO Center= 2.3D-02, 9.5D-01, 2.7D-02, r^2= 4.9D+00 + Vector 8 Occ=1.000000D+00 E=-2.917440D-01 + MO Center= 1.8D-02, 9.3D-01, 2.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.467879 3 H s 149 -0.468363 8 H s - 150 -0.407915 8 H s 43 0.404527 3 H s - 98 -0.253125 6 Li s 10 0.248870 1 Li s - 94 -0.235088 6 Li s 6 0.230403 1 Li s + 42 0.471632 3 H s 149 -0.472697 8 H s + 150 -0.441924 8 H s 43 0.437775 3 H s + 98 -0.243719 6 Li s 10 0.242091 1 Li s + 94 -0.234253 6 Li s 6 0.232313 1 Li s + 41 0.141410 3 H s 148 -0.141707 8 H s - Vector 9 Occ=0.000000D+00 E=-1.497945D-01 - MO Center= 1.8D-02, 6.2D-01, 1.0D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.508573D-01 + MO Center= 1.9D-02, 7.0D-01, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.570130 6 Li s 14 0.505303 1 Li s - 98 0.507179 6 Li s 73 -0.499875 5 Li s - 131 -0.500823 7 Li s 10 0.479656 1 Li s - 33 -0.395690 2 H s 53 -0.396755 4 H s - 69 0.270379 5 Li s 127 0.267041 7 Li s + 102 0.530858 6 Li s 98 0.510343 6 Li s + 14 0.484889 1 Li s 10 0.480738 1 Li s + 73 -0.470749 5 Li s 131 -0.472299 7 Li s + 33 -0.389367 2 H s 53 -0.390160 4 H s + 69 0.256818 5 Li s 127 0.254369 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.321341D-01 - MO Center= 3.3D-02, 1.6D+00, 4.5D-02, r^2= 1.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.328391D-01 + MO Center= 2.3D-02, 1.6D+00, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.095393 5 Li s 127 -1.094036 7 Li s - 65 0.447145 5 Li s 123 -0.445281 7 Li s - 33 0.288521 2 H s 53 -0.287863 4 H s - 73 0.257225 5 Li s 131 -0.254456 7 Li s + 69 1.059269 5 Li s 127 -1.059982 7 Li s + 65 0.442632 5 Li s 123 -0.442182 7 Li s + 33 0.293539 2 H s 53 -0.291859 4 H s + 73 0.262639 5 Li s 131 -0.260523 7 Li s + 130 0.145024 7 Li pz 70 -0.142417 5 Li px - Vector 11 Occ=0.000000D+00 E=-1.239947D-01 - MO Center= 6.4D-03, -2.1D+00, -1.6D-03, r^2= 6.8D+00 + Vector 11 Occ=0.000000D+00 E=-1.212081D-01 + MO Center= -1.2D-02, -2.1D+00, -2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.457774 7 Li s 69 0.449861 5 Li s - 123 0.289350 7 Li s 65 0.286660 5 Li s - 43 -0.277207 3 H s 98 -0.273129 6 Li s - 33 -0.261011 2 H s 53 -0.259009 4 H s - 8 0.216424 1 Li py 96 0.216360 6 Li py + 69 0.482683 5 Li s 127 0.485045 7 Li s + 98 -0.304904 6 Li s 65 0.298747 5 Li s + 123 0.299570 7 Li s 10 -0.281515 1 Li s + 43 -0.257530 3 H s 33 -0.236637 2 H s + 53 -0.236395 4 H s 150 -0.204660 8 H s - Vector 12 Occ=0.000000D+00 E=-1.200748D-01 - MO Center= -1.5D-01, -1.0D+00, -1.6D-01, r^2= 1.1D+01 + Vector 12 Occ=0.000000D+00 E=-1.186022D-01 + MO Center= 6.4D-03, 2.8D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 1.113852 8 H s 43 -1.103591 3 H s - 10 1.054343 1 Li s 98 -0.971007 6 Li s - 149 0.434024 8 H s 42 -0.423659 3 H s - 6 0.396824 1 Li s 94 -0.369230 6 Li s - 14 0.298864 1 Li s 102 -0.238941 6 Li s + 124 -0.250528 7 Li px 66 0.247932 5 Li px + 68 0.246173 5 Li pz 126 -0.243387 7 Li pz + 70 0.171448 5 Li px 128 -0.172208 7 Li px + 72 0.169842 5 Li pz 130 -0.168662 7 Li pz + 97 -0.147933 6 Li pz 9 0.147155 1 Li pz - Vector 13 Occ=0.000000D+00 E=-1.188048D-01 - MO Center= -5.8D-03, 2.3D-01, 5.2D-04, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.178576D-01 + MO Center= -1.6D-01, -1.0D+00, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.249519 7 Li px 66 0.248010 5 Li px - 68 0.246358 5 Li pz 126 -0.244256 7 Li pz - 70 0.168251 5 Li px 128 -0.166186 7 Li px - 130 -0.165252 7 Li pz 72 0.163808 5 Li pz - 97 -0.154923 6 Li pz 9 0.152783 1 Li pz + 43 1.196367 3 H s 150 -1.191717 8 H s + 10 -1.076740 1 Li s 98 0.961174 6 Li s + 149 -0.433163 8 H s 42 0.430001 3 H s + 6 -0.384463 1 Li s 94 0.351513 6 Li s + 14 -0.334643 1 Li s 102 0.261279 6 Li s - Vector 14 Occ=0.000000D+00 E=-1.126540D-01 - MO Center= 9.1D-02, 7.2D-01, 9.5D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.118614D-01 + MO Center= 1.2D-01, 7.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 1.015068 6 Li s 10 0.959976 1 Li s - 73 -0.711533 5 Li s 131 -0.713369 7 Li s - 14 0.687873 1 Li s 102 0.679806 6 Li s - 69 -0.559364 5 Li s 127 -0.561830 7 Li s - 33 -0.477784 2 H s 53 -0.478809 4 H s + 98 1.052774 6 Li s 10 0.952992 1 Li s + 131 -0.708658 7 Li s 73 -0.705099 5 Li s + 102 0.683506 6 Li s 14 0.667568 1 Li s + 127 -0.557261 7 Li s 69 -0.551545 5 Li s + 33 -0.505362 2 H s 53 -0.507448 4 H s - Vector 15 Occ=0.000000D+00 E=-7.430110D-02 - MO Center= 4.9D-02, 1.4D+00, 2.8D-02, r^2= 2.1D+01 + Vector 15 Occ=0.000000D+00 E=-7.532655D-02 + MO Center= 4.8D-02, 1.4D+00, 2.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.606143 6 Li s 10 0.589133 1 Li s - 33 -0.540312 2 H s 53 -0.538537 4 H s - 131 0.428540 7 Li s 73 0.417027 5 Li s - 14 -0.400998 1 Li s 102 -0.308725 6 Li s - 123 -0.274385 7 Li s 65 -0.271956 5 Li s + 98 0.608942 6 Li s 10 0.589045 1 Li s + 33 -0.508249 2 H s 53 -0.507172 4 H s + 131 0.485609 7 Li s 73 0.471215 5 Li s + 14 -0.446529 1 Li s 102 -0.376001 6 Li s + 127 -0.290807 7 Li s 69 -0.287653 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.767725D-02 - MO Center= -2.3D-02, -6.2D-01, -8.8D-04, r^2= 2.5D+01 + Vector 16 Occ=0.000000D+00 E=-6.833806D-02 + MO Center= -2.2D-02, -5.1D-01, 2.1D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.114691 5 Li s 131 -1.109404 7 Li s - 69 -0.427904 5 Li s 127 0.425581 7 Li s - 75 -0.344120 5 Li py 133 0.344293 7 Li py - 65 -0.341870 5 Li s 123 0.338981 7 Li s - 68 -0.257184 5 Li pz 124 0.252978 7 Li px + 73 1.184667 5 Li s 131 -1.183913 7 Li s + 69 -0.392326 5 Li s 127 0.390035 7 Li s + 75 -0.346131 5 Li py 133 0.346809 7 Li py + 65 -0.338533 5 Li s 123 0.336104 7 Li s + 68 -0.261952 5 Li pz 124 0.257145 7 Li px - Vector 17 Occ=0.000000D+00 E=-6.080671D-02 - MO Center= 2.7D-02, 1.9D+00, 3.5D-02, r^2= 3.4D+01 + Vector 17 Occ=0.000000D+00 E=-6.099474D-02 + MO Center= 2.2D-02, 1.9D+00, 3.0D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.611843 6 Li s 10 1.602753 1 Li s - 150 0.588559 8 H s 43 -0.564103 3 H s - 14 0.400930 1 Li s 102 -0.396241 6 Li s - 94 -0.359117 6 Li s 6 0.354541 1 Li s - 99 0.312090 6 Li px 101 0.308895 6 Li pz + 98 -1.632217 6 Li s 10 1.619408 1 Li s + 150 0.607743 8 H s 43 -0.585437 3 H s + 94 -0.346401 6 Li s 6 0.343997 1 Li s + 99 0.314988 6 Li px 101 0.310894 6 Li pz + 11 0.306498 1 Li px 13 0.300385 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.101558D-02 - MO Center= 2.1D-02, 2.7D-01, 1.8D-02, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.084235D-02 + MO Center= 3.4D-02, 7.2D-01, 3.1D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.486412 5 Li s 131 1.484970 7 Li s - 102 -0.732821 6 Li s 14 -0.512355 1 Li s - 103 0.448929 6 Li px 104 -0.440748 6 Li py - 15 -0.437212 1 Li px 105 0.439022 6 Li pz - 17 -0.431553 1 Li pz 16 -0.384915 1 Li py + 73 1.173361 5 Li s 131 1.171873 7 Li s + 103 0.407184 6 Li px 15 -0.400775 1 Li px + 105 0.399334 6 Li pz 17 -0.395854 1 Li pz + 102 -0.385602 6 Li s 104 -0.343676 6 Li py + 16 -0.296788 1 Li py 14 -0.233630 1 Li s - Vector 19 Occ=0.000000D+00 E=-4.421278D-02 - MO Center= 1.2D-01, 1.4D+00, -7.8D-02, r^2= 5.5D+01 + Vector 19 Occ=0.000000D+00 E=-4.409912D-02 + MO Center= 8.6D-02, 1.9D+00, -2.2D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.910493 5 Li s 131 -2.446906 7 Li s - 74 -1.135543 5 Li px 76 1.134204 5 Li pz - 134 1.101405 7 Li pz 132 -1.052377 7 Li px - 69 0.865696 5 Li s 127 -0.834192 7 Li s - 75 -0.662233 5 Li py 133 0.580908 7 Li py + 73 3.508182 5 Li s 131 -3.253298 7 Li s + 74 -1.164992 5 Li px 76 1.149905 5 Li pz + 134 1.152061 7 Li pz 132 -1.103872 7 Li px + 69 0.934552 5 Li s 127 -0.916628 7 Li s + 75 -0.848652 5 Li py 133 0.794656 7 Li py - Vector 20 Occ=0.000000D+00 E=-4.384788D-02 - MO Center= -2.8D-01, -3.7D+00, -9.3D-02, r^2= 5.8D+01 + Vector 20 Occ=0.000000D+00 E=-4.338023D-02 + MO Center= -1.9D-01, -3.7D+00, -1.0D-01, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.599092 1 Li s 131 -10.166581 7 Li s - 73 -10.028343 5 Li s 102 9.488617 6 Li s - 16 2.473109 1 Li py 104 2.334699 6 Li py - 133 1.479106 7 Li py 75 1.462246 5 Li py - 134 1.414222 7 Li pz 74 1.334149 5 Li px + 14 10.739773 1 Li s 131 -10.604534 7 Li s + 73 -10.378746 5 Li s 102 10.027018 6 Li s + 16 2.478043 1 Li py 104 2.422277 6 Li py + 133 1.618847 7 Li py 75 1.588283 5 Li py + 134 1.447338 7 Li pz 74 1.375883 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.294010D-02 - MO Center= -3.0D-02, -3.6D+00, -5.0D-02, r^2= 4.7D+01 + Vector 21 Occ=0.000000D+00 E=-4.221633D-02 + MO Center= -1.8D-02, -5.6D-02, -2.1D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.175547 6 Li s 14 15.477406 1 Li s - 104 -2.492319 6 Li py 15 2.195165 1 Li px - 16 2.156620 1 Li py 103 2.129753 6 Li px - 17 2.118993 1 Li pz 105 2.023487 6 Li pz - 43 -1.723784 3 H s 150 1.717470 8 H s + 73 10.822971 5 Li s 131 -10.745639 7 Li s + 75 -2.344138 5 Li py 133 2.322667 7 Li py + 17 1.688081 1 Li pz 105 1.677907 6 Li pz + 15 -1.597660 1 Li px 103 -1.577128 6 Li px + 134 1.109753 7 Li pz 74 -1.081308 5 Li px - Vector 22 Occ=0.000000D+00 E=-4.212846D-02 - MO Center= -1.5D-02, 4.4D-01, -8.6D-03, r^2= 5.6D+01 + Vector 22 Occ=0.000000D+00 E=-4.173303D-02 + MO Center= -9.4D-02, -3.8D+00, -1.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.134068 5 Li s 131 -12.125246 7 Li s - 75 -2.571951 5 Li py 133 2.561502 7 Li py - 17 1.781810 1 Li pz 105 1.760616 6 Li pz - 15 -1.667626 1 Li px 103 -1.652749 6 Li px - 134 1.310952 7 Li pz 74 -1.259630 5 Li px + 102 -17.130628 6 Li s 14 16.822106 1 Li s + 104 -2.566775 6 Li py 15 2.414608 1 Li px + 17 2.343337 1 Li pz 103 2.310927 6 Li px + 16 2.278729 1 Li py 105 2.204968 6 Li pz + 43 -1.632222 3 H s 150 1.627681 8 H s - Vector 23 Occ=0.000000D+00 E=-4.043892D-02 - MO Center= 3.7D-02, 1.3D+00, 4.6D-02, r^2= 6.4D+01 + Vector 23 Occ=0.000000D+00 E=-3.982344D-02 + MO Center= 7.0D-02, 1.2D+00, 9.1D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.354610 6 Li s 73 -5.268326 5 Li s - 131 -5.213534 7 Li s 14 4.987810 1 Li s - 75 1.671853 5 Li py 133 1.653816 7 Li py - 103 -1.097044 6 Li px 105 -1.087104 6 Li pz - 15 1.078330 1 Li px 17 1.055390 1 Li pz + 102 4.062661 6 Li s 131 -3.657825 7 Li s + 73 -3.634905 5 Li s 14 3.107397 1 Li s + 75 1.477867 5 Li py 133 1.477518 7 Li py + 103 -1.043463 6 Li px 105 -1.026863 6 Li pz + 15 0.919022 1 Li px 17 0.902601 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.931182D-02 - MO Center= 1.4D-02, 5.9D-01, 1.7D-02, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.902316D-02 + MO Center= 1.9D-02, 6.8D-01, 1.6D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.045675 7 Li px 74 1.036658 5 Li px - 76 1.022700 5 Li pz 134 -1.012202 7 Li pz - 105 -0.371190 6 Li pz 103 0.351747 6 Li px - 17 0.341947 1 Li pz 15 -0.330468 1 Li px + 132 -1.059882 7 Li px 74 1.054198 5 Li px + 76 1.054468 5 Li pz 134 -1.042921 7 Li pz + 103 0.301563 6 Li px 105 -0.295333 6 Li pz + 15 -0.285724 1 Li px 17 0.274369 1 Li pz + 13 -0.112969 1 Li pz 11 0.109890 1 Li px - Vector 25 Occ=0.000000D+00 E=-3.618694D-02 - MO Center= 1.0D-02, -9.0D-01, 4.6D-03, r^2= 4.5D+01 + Vector 25 Occ=0.000000D+00 E=-3.629338D-02 + MO Center= 7.0D-03, -9.5D-01, -1.2D-03, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.189502 6 Li pz 103 -3.165497 6 Li px - 17 -3.142877 1 Li pz 15 3.073424 1 Li px - 132 -2.111180 7 Li px 74 2.080535 5 Li px - 76 2.079899 5 Li pz 134 -2.027707 7 Li pz - 101 0.739202 6 Li pz 13 -0.733601 1 Li pz + 17 -2.994580 1 Li pz 103 -2.986096 6 Li px + 105 2.997716 6 Li pz 15 2.906039 1 Li px + 74 1.953145 5 Li px 76 1.955150 5 Li pz + 132 -1.958385 7 Li px 134 -1.913871 7 Li pz + 13 -0.743321 1 Li pz 101 0.742835 6 Li pz - Vector 26 Occ=0.000000D+00 E=-3.427449D-02 - MO Center= 4.8D-03, -1.7D-01, 1.3D-02, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.432863D-02 + MO Center= 1.0D-03, -2.5D-01, 1.6D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.817863 6 Li s 14 15.636769 1 Li s - 103 4.226374 6 Li px 105 4.203204 6 Li pz - 15 4.121923 1 Li px 17 4.012877 1 Li pz - 16 -3.506397 1 Li py 104 3.232657 6 Li py - 132 -1.738095 7 Li px 74 -1.720939 5 Li px + 14 13.731824 1 Li s 102 -13.743982 6 Li s + 103 3.860373 6 Li px 105 3.864765 6 Li pz + 15 3.787594 1 Li px 17 3.662603 1 Li pz + 16 -3.498198 1 Li py 104 3.244606 6 Li py + 132 -1.676979 7 Li px 74 -1.626773 5 Li px - Vector 27 Occ=0.000000D+00 E=-3.319396D-02 - MO Center= 5.6D-02, 1.5D+00, 2.0D-02, r^2= 6.9D+01 + Vector 27 Occ=0.000000D+00 E=-3.281920D-02 + MO Center= 6.5D-02, 1.0D+00, 1.5D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.225800 1 Li s 131 -9.753949 7 Li s - 73 -9.688106 5 Li s 102 9.155189 6 Li s - 75 2.451804 5 Li py 133 2.431298 7 Li py - 10 -1.170737 1 Li s 98 -1.096871 6 Li s - 104 1.094362 6 Li py 16 1.041357 1 Li py + 14 11.299601 1 Li s 131 -11.071449 7 Li s + 73 -10.942620 5 Li s 102 10.567081 6 Li s + 75 2.628615 5 Li py 133 2.607586 7 Li py + 104 1.330337 6 Li py 16 1.261766 1 Li py + 10 -0.780834 1 Li s 98 -0.751449 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.122396D-02 - MO Center= -3.6D-02, 7.8D-02, 2.6D-02, r^2= 7.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.111791D-02 + MO Center= -2.5D-02, 1.5D-01, 2.2D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.959706 5 Li s 131 -21.303439 7 Li s - 76 4.414040 5 Li pz 74 -4.341925 5 Li px - 134 4.332297 7 Li pz 132 -4.270948 7 Li px - 33 0.773585 2 H s 53 -0.750847 4 H s - 133 -0.686592 7 Li py 75 0.517084 5 Li py + 73 20.933606 5 Li s 131 -20.745218 7 Li s + 76 4.316092 5 Li pz 134 4.284682 7 Li pz + 74 -4.235614 5 Li px 132 -4.221387 7 Li px + 33 0.758702 2 H s 53 -0.758853 4 H s + 133 -0.655588 7 Li py 75 0.567477 5 Li py - Vector 29 Occ=0.000000D+00 E=-3.071481D-02 - MO Center= -1.2D-02, 4.5D-01, -2.3D-02, r^2= 5.0D+01 + Vector 29 Occ=0.000000D+00 E=-3.036315D-02 + MO Center= -2.0D-02, 8.0D-01, -8.1D-03, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.287433 7 Li s 102 17.984203 6 Li s - 73 -17.702221 5 Li s 14 17.136021 1 Li s - 75 3.330643 5 Li py 133 3.276107 7 Li py - 10 2.705408 1 Li s 98 2.615255 6 Li s - 134 2.381054 7 Li pz 104 2.361726 6 Li py + 131 -15.362524 7 Li s 73 -15.191612 5 Li s + 102 15.126834 6 Li s 14 14.535782 1 Li s + 75 2.878458 5 Li py 133 2.845791 7 Li py + 10 2.666635 1 Li s 98 2.588923 6 Li s + 134 2.233493 7 Li pz 74 2.162385 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.961400D-02 - MO Center= 4.3D-02, -9.0D-01, 3.1D-02, r^2= 3.8D+01 + Vector 30 Occ=0.000000D+00 E=-2.861128D-02 + MO Center= 2.5D-02, 3.4D-01, 1.7D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -5.186972 8 H s 43 5.102044 3 H s - 102 -4.546959 6 Li s 14 3.649523 1 Li s - 98 2.980203 6 Li s 10 -2.930328 1 Li s - 104 -2.061148 6 Li py 16 1.829474 1 Li py - 11 -1.020854 1 Li px 13 -1.006067 1 Li pz + 14 16.475283 1 Li s 102 -15.683158 6 Li s + 150 5.138760 8 H s 43 -5.093754 3 H s + 10 2.640355 1 Li s 98 -2.607782 6 Li s + 15 1.459850 1 Li px 17 1.414541 1 Li pz + 103 1.326041 6 Li px 105 1.314517 6 Li pz - Vector 31 Occ=0.000000D+00 E=-2.763936D-02 - MO Center= 6.3D-02, 2.2D+00, 7.1D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.713340D-02 + MO Center= 5.5D-02, 1.4D+00, 6.4D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -83.453054 6 Li s 14 82.783117 1 Li s - 15 9.451479 1 Li px 17 9.329236 1 Li pz - 103 9.316537 6 Li px 105 9.144078 6 Li pz - 104 -6.131698 6 Li py 16 5.431609 1 Li py - 132 3.409066 7 Li px 74 3.344227 5 Li px + 102 -77.872644 6 Li s 14 76.882687 1 Li s + 15 9.006479 1 Li px 17 8.890330 1 Li pz + 103 8.914773 6 Li px 105 8.742035 6 Li pz + 104 -6.136609 6 Li py 16 5.333818 1 Li py + 132 3.162361 7 Li px 76 3.116506 5 Li pz - Vector 32 Occ=0.000000D+00 E=-2.291160D-02 - MO Center= -5.5D-02, -2.6D+00, -6.7D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.209986D-02 + MO Center= -6.9D-02, -2.0D+00, -5.6D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.746540 6 Li s 14 38.299103 1 Li s - 73 -38.197569 5 Li s 131 -37.800831 7 Li s - 104 7.179850 6 Li py 16 6.951075 1 Li py - 75 5.468938 5 Li py 133 5.348433 7 Li py - 15 3.707128 1 Li px 17 3.633413 1 Li pz + 73 31.790948 5 Li s 131 -30.176973 7 Li s + 75 -6.381889 5 Li py 133 6.131161 7 Li py + 15 -4.563090 1 Li px 105 4.554511 6 Li pz + 17 4.485042 1 Li pz 103 -4.317606 6 Li px + 69 3.215423 5 Li s 127 -3.114180 7 Li s - Vector 33 Occ=0.000000D+00 E=-2.219396D-02 - MO Center= -5.7D-02, -1.9D+00, -6.8D-02, r^2= 6.3D+01 + Vector 33 Occ=0.000000D+00 E=-2.196425D-02 + MO Center= -5.8D-02, -2.5D+00, -8.6D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -31.506745 7 Li s 73 30.944159 5 Li s - 133 6.439328 7 Li py 75 -6.375245 5 Li py - 17 4.649502 1 Li pz 15 -4.548558 1 Li px - 103 -4.531391 6 Li px 105 4.538518 6 Li pz - 127 -3.181029 7 Li s 69 3.154211 5 Li s + 14 41.783393 1 Li s 131 -41.655948 7 Li s + 102 41.035372 6 Li s 73 -40.138459 5 Li s + 104 7.614790 6 Li py 16 7.446067 1 Li py + 133 6.129471 7 Li py 75 5.868855 5 Li py + 17 4.047362 1 Li pz 134 3.937679 7 Li pz - Vector 34 Occ=0.000000D+00 E=-1.613545D-02 - MO Center= 1.7D-03, -2.4D-01, 1.5D-03, r^2= 6.8D+01 + Vector 34 Occ=0.000000D+00 E=-1.602888D-02 + MO Center= -3.1D-03, -2.9D-01, -3.2D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.260828 6 Li pz 103 -5.233680 6 Li px - 17 -5.167199 1 Li pz 15 5.024836 1 Li px - 132 -3.822348 7 Li px 76 3.776024 5 Li pz - 74 3.678566 5 Li px 134 -3.610639 7 Li pz - 13 1.121163 1 Li pz 101 -1.120068 6 Li pz + 103 -5.188522 6 Li px 105 5.188401 6 Li pz + 17 -5.099285 1 Li pz 15 4.913042 1 Li px + 132 -3.769756 7 Li px 76 3.743762 5 Li pz + 74 3.598382 5 Li px 134 -3.540535 7 Li pz + 13 1.078111 1 Li pz 101 -1.077901 6 Li pz - Vector 35 Occ=0.000000D+00 E=-1.365404D-02 - MO Center= -9.2D-03, -9.0D-01, -9.7D-03, r^2= 6.2D+01 + Vector 35 Occ=0.000000D+00 E=-1.364329D-02 + MO Center= -1.8D-02, -1.0D+00, -1.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -22.769019 6 Li s 14 22.103174 1 Li s - 103 5.825361 6 Li px 105 5.750512 6 Li pz - 15 5.613700 1 Li px 16 -5.582871 1 Li py - 17 5.417029 1 Li pz 104 5.092207 6 Li py - 134 -2.459344 7 Li pz 74 -2.364133 5 Li px + 14 23.186968 1 Li s 102 -22.901322 6 Li s + 105 5.838971 6 Li pz 103 5.775446 6 Li px + 15 5.666816 1 Li px 17 5.566898 1 Li pz + 16 -5.370369 1 Li py 104 5.003106 6 Li py + 132 -2.425940 7 Li px 74 -2.344186 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.287562D-02 - MO Center= 1.8D-01, 3.0D+00, -5.3D-02, r^2= 7.4D+01 + Vector 36 Occ=0.000000D+00 E=-1.320580D-02 + MO Center= 1.2D-01, 3.1D+00, 2.4D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 50.014706 5 Li s 131 -48.449153 7 Li s - 74 -7.095348 5 Li px 134 7.014154 7 Li pz - 76 6.901967 5 Li pz 75 -6.765149 5 Li py - 132 -6.654000 7 Li px 133 6.433954 7 Li py - 105 3.577854 6 Li pz 17 3.473095 1 Li pz + 73 45.299220 5 Li s 131 -44.855318 7 Li s + 75 -6.548312 5 Li py 134 6.463110 7 Li pz + 133 6.398450 7 Li py 74 -6.364058 5 Li px + 76 6.174097 5 Li pz 132 -6.002002 7 Li px + 15 -3.514665 1 Li px 17 3.398061 1 Li pz - Vector 37 Occ=0.000000D+00 E=-1.211695D-02 - MO Center= -8.1D-02, 2.1D+00, 1.5D-01, r^2= 6.8D+01 + Vector 37 Occ=0.000000D+00 E=-1.136471D-02 + MO Center= -1.8D-02, 2.6D+00, 1.5D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 40.177915 1 Li s 131 -39.501672 7 Li s - 73 -37.716565 5 Li s 102 37.342823 6 Li s - 104 6.450265 6 Li py 133 6.464398 7 Li py - 16 6.294388 1 Li py 75 6.215093 5 Li py - 134 5.001857 7 Li pz 74 4.674376 5 Li px + 14 31.059199 1 Li s 131 -30.736676 7 Li s + 73 -29.299700 5 Li s 102 29.262939 6 Li s + 133 5.268536 7 Li py 75 5.190911 5 Li py + 98 -4.956642 6 Li s 16 4.878479 1 Li py + 69 4.879169 5 Li s 104 4.870097 6 Li py - Vector 38 Occ=0.000000D+00 E=-1.143058D-02 - MO Center= -1.0D-02, -5.8D-01, -3.7D-04, r^2= 3.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.088909D-02 + MO Center= 8.7D-03, -7.3D-01, -3.9D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.462499 7 Li s 73 14.575896 5 Li s - 69 7.262465 5 Li s 127 -7.133434 7 Li s - 134 3.438921 7 Li pz 132 -3.380805 7 Li px - 76 3.316483 5 Li pz 74 -3.276516 5 Li px - 71 -2.428096 5 Li py 129 2.386452 7 Li py + 73 20.129130 5 Li s 131 -19.217803 7 Li s + 127 -6.402504 7 Li s 69 6.244567 5 Li s + 76 4.164259 5 Li pz 74 -4.096344 5 Li px + 134 4.045056 7 Li pz 132 -3.984945 7 Li px + 129 2.152101 7 Li py 71 -2.139724 5 Li py - Vector 39 Occ=0.000000D+00 E=-8.693496D-03 - MO Center= -4.2D-02, -7.0D-01, -3.3D-02, r^2= 5.4D+01 + Vector 39 Occ=0.000000D+00 E=-8.377871D-03 + MO Center= -4.3D-02, -1.4D+00, -4.2D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.711049 1 Li s 131 -13.767300 7 Li s - 73 -13.630994 5 Li s 102 13.448396 6 Li s - 127 -4.298072 7 Li s 69 -4.212852 5 Li s - 33 3.765462 2 H s 53 3.737889 4 H s - 104 2.993810 6 Li py 16 2.772575 1 Li py + 14 19.632733 1 Li s 131 -19.325687 7 Li s + 73 -19.225499 5 Li s 102 18.767420 6 Li s + 33 4.325610 2 H s 53 4.309072 4 H s + 104 3.916117 6 Li py 16 3.736191 1 Li py + 127 -2.924739 7 Li s 69 -2.878333 5 Li s - Vector 40 Occ=0.000000D+00 E=-1.129335D-03 - MO Center= 1.3D-03, -5.4D-01, -2.3D-04, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.009299D-03 + MO Center= 2.1D-03, -5.5D-01, 9.1D-04, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -114.597384 6 Li s 14 113.713529 1 Li s - 15 13.772067 1 Li px 17 13.585199 1 Li pz - 103 13.538000 6 Li px 105 13.273606 6 Li pz - 10 10.906958 1 Li s 98 -10.465896 6 Li s - 104 -8.683619 6 Li py 16 7.596020 1 Li py + 102 -110.295508 6 Li s 14 109.490031 1 Li s + 15 13.393480 1 Li px 17 13.231419 1 Li pz + 103 13.172377 6 Li px 105 12.936081 6 Li pz + 10 10.472540 1 Li s 98 -10.207724 6 Li s + 104 -8.591233 6 Li py 16 7.486433 1 Li py - Vector 41 Occ=0.000000D+00 E= 4.054332D-03 - MO Center= -4.7D-02, -1.8D+00, -5.7D-02, r^2= 4.0D+01 + Vector 41 Occ=0.000000D+00 E= 5.191359D-03 + MO Center= -4.5D-02, -1.7D+00, -5.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.482060 6 Li s 73 -12.029270 5 Li s - 131 -12.008442 7 Li s 14 8.859023 1 Li s - 98 7.497273 6 Li s 69 -7.346830 5 Li s - 127 -7.376259 7 Li s 10 6.677144 1 Li s - 100 3.639184 6 Li py 12 3.477010 1 Li py + 102 12.751873 6 Li s 73 -10.717352 5 Li s + 131 -10.761058 7 Li s 14 8.972553 1 Li s + 69 -6.538286 5 Li s 127 -6.553398 7 Li s + 98 6.472001 6 Li s 10 6.010747 1 Li s + 100 3.338858 6 Li py 12 3.239062 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.136464D-02 - MO Center= 6.6D-03, 1.0D-01, 5.5D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.156059D-02 + MO Center= 3.1D-03, 1.8D-01, 3.1D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.919268 7 Li px 72 0.913168 5 Li pz - 70 0.874178 5 Li px 130 -0.864909 7 Li pz - 13 0.695556 1 Li pz 101 -0.693194 6 Li pz - 11 -0.682285 1 Li px 99 0.682236 6 Li px - 132 0.678586 7 Li px 76 -0.662462 5 Li pz + 128 -0.939322 7 Li px 72 0.915359 5 Li pz + 70 0.908484 5 Li px 130 -0.880068 7 Li pz + 132 0.695463 7 Li px 74 -0.682624 5 Li px + 76 -0.685125 5 Li pz 134 0.681652 7 Li pz + 13 0.661559 1 Li pz 101 -0.651377 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.343514D-02 - MO Center= 2.1D-02, 1.4D+00, 2.2D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.305746D-02 + MO Center= 2.3D-02, 1.3D+00, 2.0D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.353698 5 Li s 131 -22.326935 7 Li s - 69 -4.262422 5 Li s 127 4.277584 7 Li s - 76 3.957550 5 Li pz 134 3.968681 7 Li pz - 74 -3.894856 5 Li px 132 -3.880976 7 Li px - 33 -2.951383 2 H s 53 2.944186 4 H s + 73 20.254124 5 Li s 131 -20.296717 7 Li s + 69 -4.601818 5 Li s 127 4.580215 7 Li s + 76 3.728586 5 Li pz 134 3.738689 7 Li pz + 74 -3.640398 5 Li px 132 -3.633990 7 Li px + 33 -2.892062 2 H s 53 2.892327 4 H s - Vector 44 Occ=0.000000D+00 E= 2.512072D-02 - MO Center= 5.3D-03, -8.8D-01, -5.9D-06, r^2= 4.0D+01 + Vector 44 Occ=0.000000D+00 E= 2.534642D-02 + MO Center= -2.8D-02, -9.0D-01, -3.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 69.551939 1 Li s 102 -69.786006 6 Li s - 10 17.873808 1 Li s 98 -17.944654 6 Li s - 15 7.381404 1 Li px 17 7.278305 1 Li pz - 103 7.232223 6 Li px 105 7.081302 6 Li pz - 11 5.549188 1 Li px 99 5.508522 6 Li px + 14 63.799841 1 Li s 102 -63.275997 6 Li s + 10 17.081276 1 Li s 98 -17.005866 6 Li s + 15 6.770551 1 Li px 17 6.690149 1 Li pz + 103 6.584395 6 Li px 105 6.458983 6 Li pz + 11 5.423815 1 Li px 13 5.348932 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.719713D-02 - MO Center= 5.3D-03, 4.0D-01, -1.3D-04, r^2= 3.8D+01 + Vector 45 Occ=0.000000D+00 E= 2.815554D-02 + MO Center= 3.2D-02, 4.9D-01, 2.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.575489 1 Li s 102 24.405221 6 Li s - 73 -24.148211 5 Li s 131 -24.192331 7 Li s - 69 -9.433144 5 Li s 127 -9.439333 7 Li s - 10 5.782808 1 Li s 98 5.748504 6 Li s - 104 4.163986 6 Li py 16 4.042084 1 Li py + 102 24.297259 6 Li s 73 -23.547288 5 Li s + 131 -23.503804 7 Li s 14 23.225386 1 Li s + 69 -8.009285 5 Li s 127 -8.021599 7 Li s + 98 4.651956 6 Li s 10 4.324521 1 Li s + 104 4.059531 6 Li py 16 3.869923 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.784110D-02 - MO Center= 4.2D-02, 4.8D-01, -1.8D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 3.764798D-02 + MO Center= 2.1D-02, 4.7D-01, 7.5D-04, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -29.204339 7 Li s 73 29.053737 5 Li s - 127 -4.941870 7 Li s 69 4.774573 5 Li s - 53 4.309057 4 H s 33 -4.271054 2 H s - 75 -4.118113 5 Li py 133 4.088811 7 Li py - 134 3.196883 7 Li pz 74 -3.113646 5 Li px + 131 -29.188111 7 Li s 73 28.907727 5 Li s + 127 -4.502171 7 Li s 53 4.446801 4 H s + 33 -4.403681 2 H s 69 4.372553 5 Li s + 75 -4.008417 5 Li py 133 4.008358 7 Li py + 134 3.295112 7 Li pz 74 -3.210779 5 Li px - Vector 47 Occ=0.000000D+00 E= 3.871225D-02 - MO Center= -2.6D-02, 2.3D-01, 4.1D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 3.930469D-02 + MO Center= -1.1D-02, 1.7D-01, 1.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.337891 5 Li s 127 7.232457 7 Li s - 98 -4.776751 6 Li s 10 -4.606007 1 Li s - 102 -3.384087 6 Li s 71 -2.576726 5 Li py - 129 -2.571092 7 Li py 14 -2.419204 1 Li s - 73 2.248260 5 Li s 100 -2.081593 6 Li py + 69 7.394393 5 Li s 127 7.346276 7 Li s + 102 -5.752212 6 Li s 14 -5.426184 1 Li s + 73 4.742990 5 Li s 131 4.546120 7 Li s + 98 -4.336442 6 Li s 10 -4.260252 1 Li s + 71 -2.684548 5 Li py 129 -2.680181 7 Li py - Vector 48 Occ=0.000000D+00 E= 4.202614D-02 - MO Center= 2.9D-02, 7.6D-01, 3.5D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 4.118252D-02 + MO Center= 2.8D-02, 9.2D-01, 3.7D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.601436 5 Li s 127 9.625032 7 Li s - 102 -8.110960 6 Li s 14 -7.252257 1 Li s - 73 6.538619 5 Li s 131 6.497827 7 Li s - 43 -5.153862 3 H s 150 -4.980131 8 H s - 72 1.957581 5 Li pz 130 -1.945065 7 Li pz + 69 9.953683 5 Li s 127 9.979689 7 Li s + 102 -6.490859 6 Li s 14 -5.992497 1 Li s + 43 -5.369982 3 H s 150 -5.171507 8 H s + 73 5.145505 5 Li s 131 4.991559 7 Li s + 72 2.060381 5 Li pz 130 -2.053165 7 Li pz - Vector 49 Occ=0.000000D+00 E= 5.183314D-02 - MO Center= -2.4D-02, -2.8D-01, -2.6D-02, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 5.353467D-02 + MO Center= -1.5D-02, -1.1D-01, -1.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -19.392087 1 Li s 98 -18.681537 6 Li s - 102 18.662663 6 Li s 10 18.539882 1 Li s - 150 5.161205 8 H s 43 -5.132516 3 H s - 100 -4.472339 6 Li py 12 4.172165 1 Li py - 16 -3.299325 1 Li py 104 3.254076 6 Li py + 14 -21.171170 1 Li s 102 20.625206 6 Li s + 10 19.370580 1 Li s 98 -19.380620 6 Li s + 100 -4.396855 6 Li py 12 4.129129 1 Li py + 43 -4.033206 3 H s 150 4.051626 8 H s + 104 3.346005 6 Li py 16 -3.328926 1 Li py - Vector 50 Occ=0.000000D+00 E= 6.130197D-02 - MO Center= 1.2D-01, -6.4D-01, -9.6D-02, r^2= 2.8D+01 + Vector 50 Occ=0.000000D+00 E= 6.152672D-02 + MO Center= -8.9D-02, -4.3D-01, -1.4D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.832986 6 Li s 14 22.588989 1 Li s - 98 16.810679 6 Li s 10 -16.387246 1 Li s - 150 6.169587 8 H s 43 -6.014211 3 H s - 11 -2.970137 1 Li px 101 -2.966617 6 Li pz - 105 2.925107 6 Li pz 15 2.879505 1 Li px + 17 2.655059 1 Li pz 15 -2.616416 1 Li px + 11 2.488496 1 Li px 13 -2.497605 1 Li pz + 105 -2.477969 6 Li pz 103 2.422128 6 Li px + 101 2.292984 6 Li pz 99 -2.210252 6 Li px + 74 -1.881671 5 Li px 134 1.860894 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.155516D-02 - MO Center= -2.9D-01, -4.0D-01, -8.0D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.304790D-02 + MO Center= -1.8D-02, -8.9D-01, 2.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -2.924176 1 Li pz 13 2.787828 1 Li pz - 15 2.571547 1 Li px 103 -2.560659 6 Li px - 11 -2.462262 1 Li px 99 2.336757 6 Li px - 105 2.290506 6 Li pz 101 -2.080866 6 Li pz - 134 -1.963074 7 Li pz 74 1.918685 5 Li px + 102 -21.707421 6 Li s 14 20.296784 1 Li s + 98 13.506760 6 Li s 10 -12.991069 1 Li s + 150 6.832672 8 H s 43 -6.617470 3 H s + 103 2.874563 6 Li px 15 2.678826 1 Li px + 105 2.670448 6 Li pz 17 2.610716 1 Li pz - Vector 52 Occ=0.000000D+00 E= 6.310419D-02 - MO Center= 1.4D-01, -1.4D+00, 1.4D-01, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 6.322989D-02 + MO Center= 7.8D-02, -1.3D+00, 6.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.602680 7 Li s 73 15.512943 5 Li s - 69 -9.008263 5 Li s 127 9.029169 7 Li s - 33 4.170783 2 H s 53 -4.165600 4 H s - 101 -2.655395 6 Li pz 99 2.630155 6 Li px - 75 -2.563942 5 Li py 133 2.563279 7 Li py + 73 16.045894 5 Li s 131 -16.073035 7 Li s + 69 -8.717521 5 Li s 127 8.740182 7 Li s + 53 -4.239358 4 H s 33 4.217162 2 H s + 75 -2.581525 5 Li py 133 2.569855 7 Li py + 101 -2.522373 6 Li pz 99 2.371315 6 Li px - Vector 53 Occ=0.000000D+00 E= 6.812000D-02 - MO Center= -1.2D-02, -3.6D-01, -1.9D-02, r^2= 3.4D+01 + Vector 53 Occ=0.000000D+00 E= 6.853043D-02 + MO Center= -9.5D-03, -4.5D-01, -1.8D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.055991 1 Li s 73 -27.049872 5 Li s - 131 -26.967108 7 Li s 102 26.262206 6 Li s - 69 18.592107 5 Li s 127 18.596985 7 Li s - 10 -17.422318 1 Li s 98 -16.993034 6 Li s - 43 -7.768236 3 H s 150 -7.046390 8 H s + 14 27.941539 1 Li s 73 -26.495389 5 Li s + 131 -26.512674 7 Li s 102 25.401310 6 Li s + 69 19.041236 5 Li s 127 19.065490 7 Li s + 10 -16.791571 1 Li s 98 -16.194613 6 Li s + 43 -7.622600 3 H s 150 -7.025673 8 H s - Vector 54 Occ=0.000000D+00 E= 6.982404D-02 - MO Center= -2.7D-02, -1.1D+00, -3.5D-02, r^2= 1.9D+01 + Vector 54 Occ=0.000000D+00 E= 7.127033D-02 + MO Center= -2.4D-02, -7.4D-01, -1.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.454252 6 Li s 33 -7.965348 2 H s - 53 -7.949204 4 H s 131 -7.195491 7 Li s - 73 -7.077087 5 Li s 69 5.844875 5 Li s - 127 5.859891 7 Li s 14 5.085642 1 Li s - 98 -2.508033 6 Li s 71 -1.902140 5 Li py + 102 18.548511 6 Li s 14 -13.173638 1 Li s + 33 -7.433761 2 H s 53 -7.397150 4 H s + 10 4.691609 1 Li s 150 4.179933 8 H s + 73 -2.588847 5 Li s 103 -2.565123 6 Li px + 105 -2.535039 6 Li pz 131 -2.502932 7 Li s - Vector 55 Occ=0.000000D+00 E= 7.145131D-02 - MO Center= -8.2D-03, -2.1D-01, -4.0D-03, r^2= 2.7D+01 + Vector 55 Occ=0.000000D+00 E= 7.151519D-02 + MO Center= -1.8D-02, -1.7D-01, -1.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.577099 1 Li s 102 -37.393989 6 Li s - 98 6.825559 6 Li s 10 -6.389247 1 Li s - 15 5.666465 1 Li px 103 5.638618 6 Li px - 17 5.559535 1 Li pz 105 5.554705 6 Li pz - 43 5.091062 3 H s 150 -4.833980 8 H s + 14 35.831822 1 Li s 102 -34.524379 6 Li s + 98 7.088083 6 Li s 43 6.432159 3 H s + 15 5.311189 1 Li px 17 5.229355 1 Li pz + 103 5.162306 6 Li px 105 5.102160 6 Li pz + 10 -4.211993 1 Li s 150 -4.206377 8 H s - Vector 56 Occ=0.000000D+00 E= 7.537287D-02 - MO Center= -4.7D-03, -4.2D-01, -2.1D-03, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 7.505348D-02 + MO Center= -1.1D-03, -1.8D-01, -5.2D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.842213 5 Li s 131 -12.891760 7 Li s - 134 2.442452 7 Li pz 74 -2.401475 5 Li px - 76 2.402331 5 Li pz 132 -2.379030 7 Li px - 69 2.040126 5 Li s 71 -1.953652 5 Li py - 127 -1.958590 7 Li s 129 1.942214 7 Li py + 73 7.867367 5 Li s 131 -7.786173 7 Li s + 127 -3.329072 7 Li s 69 3.231914 5 Li s + 53 -2.601426 4 H s 33 2.523931 2 H s + 71 -2.371362 5 Li py 129 2.377075 7 Li py + 76 1.780121 5 Li pz 134 1.759737 7 Li pz - Vector 57 Occ=0.000000D+00 E= 8.409511D-02 - MO Center= 1.9D-04, 6.3D-01, 2.6D-04, r^2= 2.6D+01 + Vector 57 Occ=0.000000D+00 E= 8.318846D-02 + MO Center= 5.9D-04, 3.2D-01, 4.8D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.637993 7 Li s 73 19.504874 5 Li s - 69 -6.779388 5 Li s 127 6.764080 7 Li s - 53 5.712672 4 H s 33 -5.665550 2 H s - 134 2.825907 7 Li pz 75 -2.777537 5 Li py - 133 2.768013 7 Li py 74 -2.751122 5 Li px + 131 -20.272483 7 Li s 73 20.155468 5 Li s + 127 5.950243 7 Li s 69 -5.888587 5 Li s + 53 5.329274 4 H s 33 -5.285368 2 H s + 134 3.076965 7 Li pz 74 -3.009735 5 Li px + 76 2.948469 5 Li pz 132 -2.928003 7 Li px - Vector 58 Occ=0.000000D+00 E= 1.001495D-01 - MO Center= 6.2D-03, -1.1D-01, 1.4D-02, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 1.012084D-01 + MO Center= 2.7D-03, -4.0D-01, 3.1D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 12.409573 7 Li s 69 12.343127 5 Li s - 14 -10.575115 1 Li s 102 -9.939457 6 Li s - 73 9.857689 5 Li s 131 9.834149 7 Li s - 33 -5.960338 2 H s 53 -5.935399 4 H s - 43 -5.669170 3 H s 150 -5.418545 8 H s + 69 -10.652401 5 Li s 127 -10.686769 7 Li s + 102 10.346818 6 Li s 14 9.874307 1 Li s + 73 -9.701097 5 Li s 131 -9.707752 7 Li s + 33 6.817537 2 H s 53 6.810056 4 H s + 43 5.308769 3 H s 150 5.183694 8 H s - Vector 59 Occ=0.000000D+00 E= 1.134553D-01 - MO Center= -1.3D-02, -3.6D-01, -1.4D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.127734D-01 + MO Center= -7.4D-03, -4.0D-01, -8.2D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -53.985823 6 Li s 14 53.500726 1 Li s - 10 13.270429 1 Li s 98 -13.221312 6 Li s - 15 5.918684 1 Li px 17 5.841074 1 Li pz - 103 5.821872 6 Li px 105 5.702410 6 Li pz - 104 -4.603356 6 Li py 11 4.324172 1 Li px + 14 49.793338 1 Li s 102 -49.960270 6 Li s + 10 12.811068 1 Li s 98 -12.791709 6 Li s + 15 5.537439 1 Li px 17 5.476798 1 Li pz + 103 5.411657 6 Li px 105 5.311749 6 Li pz + 104 -4.391550 6 Li py 11 4.253326 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.307698D-01 - MO Center= -2.8D-03, 1.8D-01, 8.7D-04, r^2= 1.8D+01 + Vector 60 Occ=0.000000D+00 E= 1.289045D-01 + MO Center= -3.2D-04, 2.8D-01, 4.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.565945 6 Li s 73 -5.233609 5 Li s - 131 -5.231451 7 Li s 14 5.025749 1 Li s - 65 3.236127 5 Li s 123 3.244169 7 Li s - 126 -2.733342 7 Li pz 68 2.694498 5 Li pz - 66 -2.678867 5 Li px 96 -2.689116 6 Li py + 102 4.832427 6 Li s 131 -4.625735 7 Li s + 73 -4.588899 5 Li s 14 4.466268 1 Li s + 65 3.135968 5 Li s 123 3.151184 7 Li s + 126 -2.717771 7 Li pz 66 -2.659467 5 Li px + 68 2.667683 5 Li pz 124 2.640679 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.671356D-01 - MO Center= -2.8D-03, -6.9D-01, -7.1D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.689791D-01 + MO Center= -7.6D-03, -6.9D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.051405 6 Li s 73 -8.082926 5 Li s - 131 -8.080745 7 Li s 14 7.719180 1 Li s - 69 -7.717017 5 Li s 127 -7.734504 7 Li s - 98 6.683948 6 Li s 10 6.262457 1 Li s - 100 3.145988 6 Li py 12 2.978113 1 Li py + 102 8.153934 6 Li s 14 7.549640 1 Li s + 69 -7.565593 5 Li s 127 -7.584030 7 Li s + 73 -7.539070 5 Li s 131 -7.565266 7 Li s + 98 6.067827 6 Li s 10 5.861157 1 Li s + 100 3.014869 6 Li py 12 2.886773 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.739834D-01 - MO Center= 1.0D-02, 5.3D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.732060D-01 + MO Center= 1.1D-02, 5.7D-01, 9.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.800822 5 Li dxy 145 -0.792696 7 Li dyz - 142 -0.766045 7 Li dxy 87 0.749638 5 Li dyz - 88 0.490026 5 Li dzz 141 -0.486380 7 Li dxx - 83 -0.454442 5 Li dxx 146 0.450018 7 Li dzz - 97 -0.251136 6 Li pz 7 -0.247801 1 Li px + 84 0.787870 5 Li dxy 145 -0.776508 7 Li dyz + 142 -0.751349 7 Li dxy 87 0.733371 5 Li dyz + 88 0.493572 5 Li dzz 141 -0.490062 7 Li dxx + 83 -0.457929 5 Li dxx 146 0.453878 7 Li dzz + 9 0.226786 1 Li pz 97 -0.225331 6 Li pz - Vector 63 Occ=0.000000D+00 E= 1.932559D-01 - MO Center= -2.7D-02, -6.9D-01, -2.9D-02, r^2= 9.6D+00 + Vector 63 Occ=0.000000D+00 E= 1.959661D-01 + MO Center= -1.3D-02, -2.8D-01, -6.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.083697 1 Li s 102 -7.117240 6 Li s - 98 2.866495 6 Li s 10 -2.558029 1 Li s - 42 2.398682 3 H s 149 -2.379077 8 H s - 43 2.077880 3 H s 150 -2.047987 8 H s - 95 -1.121035 6 Li px 94 1.096870 6 Li s + 97 0.806157 6 Li pz 7 0.777809 1 Li px + 95 -0.644676 6 Li px 9 -0.637327 1 Li pz + 28 0.570822 1 Li dyz 25 -0.567371 1 Li dxy + 116 -0.545013 6 Li dyz 113 0.524537 6 Li dxy + 141 -0.501066 7 Li dxx 146 0.503463 7 Li dzz - Vector 64 Occ=0.000000D+00 E= 1.970283D-01 - MO Center= -1.4D-02, -3.0D-01, -1.6D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.963972D-01 + MO Center= -2.4D-02, -6.9D-01, -3.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.786725 6 Li pz 95 -0.769081 6 Li px - 9 -0.740199 1 Li pz 7 0.729283 1 Li px - 28 0.579931 1 Li dyz 25 -0.566410 1 Li dxy - 116 -0.534449 6 Li dyz 113 0.531006 6 Li dxy - 88 0.506511 5 Li dzz 141 -0.507195 7 Li dxx + 14 7.091248 1 Li s 102 -7.111395 6 Li s + 98 2.716862 6 Li s 42 2.482814 3 H s + 149 -2.455778 8 H s 10 -2.404991 1 Li s + 43 2.188191 3 H s 150 -2.171006 8 H s + 95 -1.169557 6 Li px 9 -1.134993 1 Li pz - Vector 65 Occ=0.000000D+00 E= 1.994259D-01 - MO Center= 1.5D-02, 3.4D-01, 1.2D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.988128D-01 + MO Center= 8.7D-03, 3.8D-01, 7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.354792 5 Li s 131 -3.369234 7 Li s - 33 -2.881949 2 H s 53 2.892216 4 H s - 52 0.973092 4 H s 32 -0.965621 2 H s - 65 -0.866549 5 Li s 123 0.865513 7 Li s - 67 0.814137 5 Li py 125 -0.811490 7 Li py + 73 -3.274221 5 Li s 131 3.283125 7 Li s + 33 2.985153 2 H s 53 -2.990737 4 H s + 32 0.961775 2 H s 52 -0.946845 4 H s + 65 0.841566 5 Li s 123 -0.836082 7 Li s + 69 0.826092 5 Li s 86 0.788315 5 Li dyy - Vector 66 Occ=0.000000D+00 E= 2.270816D-01 - MO Center= 1.7D-02, -2.7D-01, 3.5D-02, r^2= 1.1D+01 + Vector 66 Occ=0.000000D+00 E= 2.279213D-01 + MO Center= -5.7D-03, -3.8D-01, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.828762 6 Li s 10 5.717076 1 Li s - 32 -5.252045 2 H s 52 -5.148953 4 H s - 69 -4.620737 5 Li s 127 -4.540589 7 Li s - 125 -2.866331 7 Li py 67 -2.766923 5 Li py - 33 -2.112378 2 H s 53 -1.877933 4 H s + 73 6.089457 5 Li s 131 -6.086367 7 Li s + 33 -4.425028 2 H s 53 4.434664 4 H s + 127 1.817682 7 Li s 52 1.791802 4 H s + 69 -1.794800 5 Li s 32 -1.758487 2 H s + 65 -1.433992 5 Li s 123 1.425843 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.282713D-01 - MO Center= 2.4D-03, -3.6D-01, -1.7D-02, r^2= 1.3D+01 + Vector 67 Occ=0.000000D+00 E= 2.328463D-01 + MO Center= 2.6D-02, -2.7D-01, 2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.868748 5 Li s 131 -6.820584 7 Li s - 53 4.448172 4 H s 33 -4.356355 2 H s - 52 1.992711 4 H s 32 -1.727409 2 H s - 127 1.717071 7 Li s 65 -1.602105 5 Li s - 67 1.584193 5 Li py 123 1.556533 7 Li s + 98 5.564995 6 Li s 10 5.510302 1 Li s + 32 -5.407210 2 H s 52 -5.383067 4 H s + 69 -3.998319 5 Li s 127 -3.965415 7 Li s + 125 -2.730795 7 Li py 67 -2.709053 5 Li py + 33 -2.353189 2 H s 53 -2.337772 4 H s - Vector 68 Occ=0.000000D+00 E= 2.433035D-01 - MO Center= -1.8D-02, -9.7D-02, -1.9D-02, r^2= 1.8D+01 + Vector 68 Occ=0.000000D+00 E= 2.433051D-01 + MO Center= -2.0D-02, -5.5D-02, -1.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.751370 1 Li s 73 -10.375148 5 Li s - 131 -10.408358 7 Li s 102 9.906140 6 Li s - 69 5.594057 5 Li s 127 5.608133 7 Li s - 65 4.640617 5 Li s 123 4.651942 7 Li s - 98 -4.487230 6 Li s 10 -4.372015 1 Li s + 14 10.387348 1 Li s 131 -10.093041 7 Li s + 73 -9.993270 5 Li s 102 9.518530 6 Li s + 69 6.022068 5 Li s 127 6.041363 7 Li s + 123 4.602376 7 Li s 65 4.571430 5 Li s + 10 -4.528460 1 Li s 98 -4.519490 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.515968D-01 - MO Center= -6.2D-03, -9.3D-01, -1.1D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.530851D-01 + MO Center= -4.9D-03, -8.7D-01, -9.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -36.082270 6 Li s 14 35.791369 1 Li s - 94 9.128370 6 Li s 6 -9.030696 1 Li s - 7 -6.465996 1 Li px 95 -6.468636 6 Li px - 9 -6.376841 1 Li pz 97 -6.354113 6 Li pz - 15 3.828007 1 Li px 17 3.779002 1 Li pz + 102 -33.928799 6 Li s 14 33.682338 1 Li s + 94 8.397177 6 Li s 6 -8.325947 1 Li s + 7 -6.227049 1 Li px 95 -6.219596 6 Li px + 9 -6.139134 1 Li pz 97 -6.101126 6 Li pz + 15 3.644749 1 Li px 17 3.600974 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.590381D-01 - MO Center= -7.0D-03, 2.5D-02, -4.8D-03, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.579352D-01 + MO Center= -6.7D-03, 5.7D-03, -3.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.374254 5 Li s 127 8.338818 7 Li s - 10 -3.977538 1 Li s 98 -3.719901 6 Li s - 43 -3.131173 3 H s 150 -2.968471 8 H s - 33 -2.679050 2 H s 53 -2.662908 4 H s - 65 2.436918 5 Li s 123 2.443974 7 Li s + 69 8.328779 5 Li s 127 8.321242 7 Li s + 10 -3.807165 1 Li s 98 -3.632294 6 Li s + 43 -3.341252 3 H s 150 -3.167280 8 H s + 33 -2.738244 2 H s 53 -2.735174 4 H s + 65 2.089184 5 Li s 123 2.092900 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.629328D-01 - MO Center= 1.6D-02, 7.9D-01, 1.9D-02, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.617713D-01 + MO Center= 1.4D-02, 8.3D-01, 1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.130096 5 Li s 131 -7.143680 7 Li s - 127 -4.959837 7 Li s 69 4.899233 5 Li s - 53 2.078857 4 H s 33 -2.056940 2 H s - 72 1.946477 5 Li pz 128 -1.931966 7 Li px - 130 1.927510 7 Li pz 70 -1.886279 5 Li px + 131 -6.883403 7 Li s 73 6.822862 5 Li s + 127 -4.814980 7 Li s 69 4.771127 5 Li s + 33 -2.277031 2 H s 53 2.269300 4 H s + 72 1.903709 5 Li pz 130 1.908889 7 Li pz + 128 -1.882937 7 Li px 70 -1.862423 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.708165D-01 - MO Center= -2.8D-03, -5.6D-01, -6.6D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.696489D-01 + MO Center= -5.9D-03, -5.6D-01, -9.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.103999 1 Li dxx 29 -1.103542 1 Li dzz - 112 1.103414 6 Li dxx 117 -1.105953 6 Li dzz - 70 -0.559797 5 Li px 130 0.548090 7 Li pz - 9 -0.505385 1 Li pz 7 0.497539 1 Li px - 97 0.465583 6 Li pz 95 -0.462105 6 Li px + 112 1.080481 6 Li dxx 117 -1.081611 6 Li dzz + 24 1.074343 1 Li dxx 29 -1.070858 1 Li dzz + 70 -0.504511 5 Li px 130 0.506916 7 Li pz + 9 -0.443946 1 Li pz 7 0.431543 1 Li px + 97 0.431807 6 Li pz 95 -0.419715 6 Li px - Vector 73 Occ=0.000000D+00 E= 2.891139D-01 - MO Center= -3.2D-02, 2.2D-01, -2.9D-02, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.893790D-01 + MO Center= -4.1D-02, 2.5D-01, -3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.029385 1 Li s 73 -7.109917 5 Li s - 131 -7.136297 7 Li s 102 4.903798 6 Li s - 65 4.185513 5 Li s 123 4.197325 7 Li s - 8 -3.755625 1 Li py 96 -3.727502 6 Li py - 126 -3.420355 7 Li pz 66 -3.349258 5 Li px + 14 9.178086 1 Li s 131 -6.907508 7 Li s + 73 -6.833736 5 Li s 123 4.346974 7 Li s + 65 4.318570 5 Li s 102 4.181029 6 Li s + 8 -3.766924 1 Li py 126 -3.703792 7 Li pz + 96 -3.656336 6 Li py 66 -3.618622 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.941510D-01 - MO Center= 3.5D-02, 3.7D-02, 3.5D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 2.926044D-01 + MO Center= 4.2D-02, 7.1D-02, 4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -20.735479 6 Li s 14 19.100992 1 Li s - 94 4.741470 6 Li s 6 -4.218820 1 Li s - 98 4.111738 6 Li s 10 -3.766228 1 Li s - 95 -3.663233 6 Li px 97 -3.592993 6 Li pz - 7 -3.382430 1 Li px 9 -3.326455 1 Li pz + 102 -21.613050 6 Li s 14 19.779075 1 Li s + 94 4.814969 6 Li s 6 -4.219986 1 Li s + 95 -3.850908 6 Li px 97 -3.781205 6 Li pz + 7 -3.502339 1 Li px 98 3.472383 6 Li s + 9 -3.452160 1 Li pz 43 -3.309222 3 H s - Vector 75 Occ=0.000000D+00 E= 3.052140D-01 - MO Center= -1.9D-02, -1.2D-01, -1.9D-02, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.053743D-01 + MO Center= -1.8D-02, -1.0D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.199116 6 Li s 10 9.002265 1 Li s - 14 -8.268796 1 Li s 102 8.191743 6 Li s - 149 3.432387 8 H s 42 -3.120204 3 H s - 6 1.811222 1 Li s 11 1.768897 1 Li px - 13 1.749446 1 Li pz 99 1.752217 6 Li px + 98 -8.848745 6 Li s 10 8.779401 1 Li s + 14 -8.574576 1 Li s 102 8.492365 6 Li s + 149 3.620190 8 H s 42 -3.322874 3 H s + 6 1.775707 1 Li s 11 1.725298 1 Li px + 13 1.702101 1 Li pz 99 1.687332 6 Li px - Vector 76 Occ=0.000000D+00 E= 3.095487D-01 - MO Center= 7.4D-03, -7.3D-02, 1.8D-03, r^2= 1.6D+01 + Vector 76 Occ=0.000000D+00 E= 3.158938D-01 + MO Center= 5.8D-03, -1.2D-01, -6.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.430597 5 Li s 131 -14.447352 7 Li s - 67 3.447947 5 Li py 125 -3.418109 7 Li py - 97 -3.331240 6 Li pz 95 3.280017 6 Li px - 9 -3.231024 1 Li pz 7 3.177518 1 Li px - 126 -3.046885 7 Li pz 66 2.979610 5 Li px + 73 13.118830 5 Li s 131 -13.156613 7 Li s + 97 -3.272362 6 Li pz 9 -3.223729 1 Li pz + 95 3.208335 6 Li px 7 3.160999 1 Li px + 67 2.870431 5 Li py 125 -2.862780 7 Li py + 126 -2.803583 7 Li pz 66 2.787809 5 Li px - Vector 77 Occ=0.000000D+00 E= 3.207535D-01 - MO Center= 3.2D-02, 6.9D-01, 3.5D-02, r^2= 9.9D+00 + Vector 77 Occ=0.000000D+00 E= 3.210761D-01 + MO Center= 3.1D-02, 6.9D-01, 3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.317103 5 Li s 127 6.343872 7 Li s - 43 -5.564232 3 H s 150 -5.400802 8 H s - 10 -3.973895 1 Li s 98 -3.082396 6 Li s - 14 2.876293 1 Li s 131 -2.731632 7 Li s - 73 -2.671430 5 Li s 102 2.624841 6 Li s + 127 -6.123391 7 Li s 69 -6.067769 5 Li s + 43 5.751512 3 H s 150 5.582771 8 H s + 10 3.479195 1 Li s 14 -2.788963 1 Li s + 98 2.678732 6 Li s 131 2.612508 7 Li s + 32 -2.551742 2 H s 52 -2.561719 4 H s - Vector 78 Occ=0.000000D+00 E= 3.465621D-01 - MO Center= -2.3D-02, 9.0D-01, -1.6D-02, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.463046D-01 + MO Center= -6.1D-03, 8.4D-01, -8.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.144823 2 H s 52 -5.146352 4 H s - 131 4.429055 7 Li s 73 -4.406396 5 Li s - 67 -3.495047 5 Li py 125 3.512370 7 Li py - 65 3.053603 5 Li s 123 -3.055262 7 Li s - 69 1.722488 5 Li s 127 -1.704868 7 Li s + 73 6.882409 5 Li s 131 -6.914813 7 Li s + 32 -5.057140 2 H s 52 5.054753 4 H s + 125 -3.592183 7 Li py 65 -3.566721 5 Li s + 67 3.581871 5 Li py 123 3.567363 7 Li s + 69 -2.634276 5 Li s 127 2.601674 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.562078D-01 - MO Center= -3.8D-02, -4.2D-01, -4.1D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.589358D-01 + MO Center= -4.4D-02, -4.1D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 1.922686 6 Li pz 95 -1.886655 6 Li px - 9 -1.870552 1 Li pz 7 1.848093 1 Li px - 13 1.555288 1 Li pz 11 -1.546780 1 Li px - 124 -1.430309 7 Li px 101 -1.418469 6 Li pz - 68 1.407310 5 Li pz 99 1.386498 6 Li px + 95 -1.587513 6 Li px 97 1.552843 6 Li pz + 7 1.482233 1 Li px 11 -1.455268 1 Li px + 13 1.440264 1 Li pz 9 -1.402199 1 Li pz + 68 1.299182 5 Li pz 101 -1.288925 6 Li pz + 99 1.270365 6 Li px 17 -1.214314 1 Li pz - Vector 80 Occ=0.000000D+00 E= 3.598019D-01 - MO Center= 1.7D-01, 4.1D-01, 1.1D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.596187D-01 + MO Center= 1.4D-02, 7.0D-01, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.747637 6 Li s 131 -6.924486 7 Li s - 73 -6.653600 5 Li s 149 3.776987 8 H s - 42 3.465634 3 H s 125 -2.607793 7 Li py - 67 -2.585352 5 Li py 96 -2.374474 6 Li py - 66 2.300598 5 Li px 43 2.272832 3 H s + 102 8.669356 6 Li s 73 -7.656206 5 Li s + 131 -7.478111 7 Li s 14 7.014821 1 Li s + 42 3.917247 3 H s 149 3.936322 8 H s + 67 -2.909631 5 Li py 125 -2.914847 7 Li py + 127 -2.267935 7 Li s 69 -2.179113 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.605747D-01 - MO Center= -7.0D-02, 2.8D-02, -1.9D-01, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.611630D-01 + MO Center= 5.6D-02, -1.5D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.333978 1 Li s 102 -9.427912 6 Li s - 131 -4.417959 7 Li s 73 -3.190770 5 Li s - 8 -3.068781 1 Li py 17 2.540577 1 Li pz - 15 2.443228 1 Li px 68 -2.435890 5 Li pz - 42 2.364503 3 H s 124 -2.189674 7 Li px + 73 7.190305 5 Li s 131 -7.168904 7 Li s + 69 -3.812326 5 Li s 127 3.796691 7 Li s + 65 -2.218748 5 Li s 123 2.227119 7 Li s + 66 1.796455 5 Li px 126 -1.781929 7 Li pz + 68 -1.549282 5 Li pz 124 1.549019 7 Li px - Vector 82 Occ=0.000000D+00 E= 3.612446D-01 - MO Center= -3.3D-02, -3.5D-01, 1.3D-01, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.641717D-01 + MO Center= -1.7D-02, 1.6D-02, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.371870 5 Li s 131 -7.474664 7 Li s - 127 4.323968 7 Li s 69 -4.106603 5 Li s - 123 2.948392 7 Li s 65 -2.778199 5 Li s - 126 -1.884620 7 Li pz 66 1.872543 5 Li px - 124 1.789924 7 Li px 75 -1.528139 5 Li py + 14 16.168955 1 Li s 102 -15.194731 6 Li s + 15 2.439826 1 Li px 17 2.438230 1 Li pz + 103 2.350950 6 Li px 105 2.347122 6 Li pz + 8 -2.211493 1 Li py 96 2.081638 6 Li py + 10 2.038450 1 Li s 12 2.013722 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.736481D-01 - MO Center= -3.9D-03, -3.2D-01, 2.1D-04, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.767914D-01 + MO Center= 1.1D-02, -2.7D-01, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.109783 1 Li s 102 8.728091 6 Li s - 131 -8.618194 7 Li s 73 -8.570086 5 Li s - 98 -3.803959 6 Li s 33 3.262756 2 H s - 53 3.246744 4 H s 10 -2.701219 1 Li s - 52 -2.526283 4 H s 32 -2.503835 2 H s + 14 8.789344 1 Li s 102 8.734510 6 Li s + 73 -8.365944 5 Li s 131 -8.353618 7 Li s + 98 -3.610842 6 Li s 94 -2.497163 6 Li s + 10 -2.419455 1 Li s 6 -2.359180 1 Li s + 32 -2.251293 2 H s 33 2.251346 2 H s - Vector 84 Occ=0.000000D+00 E= 3.895471D-01 - MO Center= -6.6D-03, -5.9D-01, -1.4D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 3.891282D-01 + MO Center= -5.7D-03, -4.8D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.551376 2 H s 53 3.566520 4 H s - 102 -2.916084 6 Li s 10 2.580648 1 Li s - 69 -2.319765 5 Li s 6 2.307057 1 Li s - 127 -2.314435 7 Li s 94 1.997720 6 Li s - 42 1.916202 3 H s 73 1.451303 5 Li s + 10 9.581762 1 Li s 98 -9.195092 6 Li s + 102 -5.424310 6 Li s 14 4.430715 1 Li s + 8 3.396359 1 Li py 96 -3.126348 6 Li py + 99 2.624356 6 Li px 101 2.565498 6 Li pz + 11 2.508009 1 Li px 13 2.472068 1 Li pz - Vector 85 Occ=0.000000D+00 E= 3.914400D-01 - MO Center= -1.9D-02, -4.5D-01, -2.4D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.925011D-01 + MO Center= -4.2D-02, -7.2D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.320064 1 Li s 98 -10.355289 6 Li s - 102 -7.495821 6 Li s 14 7.114781 1 Li s - 8 3.083966 1 Li py 96 -2.908819 6 Li py - 11 2.731248 1 Li px 13 2.705248 1 Li pz - 99 2.593426 6 Li px 101 2.554192 6 Li pz + 33 4.114063 2 H s 53 4.067788 4 H s + 127 -2.378856 7 Li s 69 -2.348839 5 Li s + 32 -2.169538 2 H s 149 1.945771 8 H s + 94 1.934583 6 Li s 52 -1.869954 4 H s + 98 1.818608 6 Li s 42 1.614832 3 H s - Vector 86 Occ=0.000000D+00 E= 3.924492D-01 - MO Center= -3.9D-02, -4.9D-01, -3.9D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 3.954816D-01 + MO Center= -3.3D-02, -4.6D-01, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 8.066228 2 H s 52 -8.045391 4 H s - 73 3.407542 5 Li s 131 -3.422917 7 Li s - 97 -2.455896 6 Li pz 95 2.440709 6 Li px - 9 -2.335918 1 Li pz 7 2.313404 1 Li px - 69 -1.571918 5 Li s 127 1.565581 7 Li s + 52 -7.753414 4 H s 32 7.626323 2 H s + 97 -2.683242 6 Li pz 131 -2.654599 7 Li s + 73 2.612322 5 Li s 95 2.599055 6 Li px + 7 2.304986 1 Li px 9 -2.311667 1 Li pz + 53 1.774787 4 H s 33 -1.579437 2 H s - Vector 87 Occ=0.000000D+00 E= 3.968312D-01 - MO Center= 2.5D-02, 2.6D-01, 2.7D-02, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 3.961186D-01 + MO Center= 4.5D-02, 3.1D-01, 3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -1.791057 7 Li px 66 1.763931 5 Li px - 68 1.751839 5 Li pz 126 -1.736047 7 Li pz - 28 -1.461190 1 Li dyz 25 1.424941 1 Li dxy - 7 1.363426 1 Li px 9 -1.367338 1 Li pz - 113 -1.314646 6 Li dxy 116 1.319110 6 Li dyz + 124 -1.793419 7 Li px 68 1.779594 5 Li pz + 66 1.710013 5 Li px 126 -1.685855 7 Li pz + 9 -1.580555 1 Li pz 7 1.551952 1 Li px + 28 -1.512742 1 Li dyz 25 1.473800 1 Li dxy + 84 -1.264037 5 Li dxy 113 -1.243221 6 Li dxy - Vector 88 Occ=0.000000D+00 E= 4.087183D-01 - MO Center= 4.6D-02, 4.1D-01, 5.6D-02, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.098027D-01 + MO Center= 4.6D-02, 8.1D-02, 5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.401795 1 Li s 102 -5.819777 6 Li s - 149 5.740232 8 H s 42 -5.509380 3 H s - 150 -3.251536 8 H s 43 2.753299 3 H s - 66 -1.575259 5 Li px 126 -1.568922 7 Li pz - 98 -1.542845 6 Li s 124 -1.518402 7 Li px + 149 -5.397319 8 H s 42 5.161420 3 H s + 14 -4.451624 1 Li s 102 3.839404 6 Li s + 150 2.711187 8 H s 98 2.276392 6 Li s + 43 -2.097728 3 H s 66 1.482435 5 Li px + 126 1.482519 7 Li pz 10 -1.446019 1 Li s - Vector 89 Occ=0.000000D+00 E= 4.153993D-01 - MO Center= -1.7D-02, -6.2D-02, -8.7D-03, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.140123D-01 + MO Center= -9.3D-03, -2.1D-01, -8.7D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.682657 4 H s 33 3.650545 2 H s - 73 -2.690662 5 Li s 131 2.662069 7 Li s - 125 1.939966 7 Li py 67 -1.926624 5 Li py - 144 -1.627067 7 Li dyy 86 1.608581 5 Li dyy - 13 -0.873645 1 Li pz 11 0.865675 1 Li px + 33 3.399449 2 H s 53 -3.393659 4 H s + 32 2.475996 2 H s 52 -2.486984 4 H s + 67 -2.137146 5 Li py 125 2.128236 7 Li py + 73 -2.007957 5 Li s 131 1.997217 7 Li s + 86 1.884978 5 Li dyy 144 -1.881691 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.231507D-01 - MO Center= -2.4D-02, 3.2D-01, -2.9D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.177030D-01 + MO Center= -4.6D-02, 2.5D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.952248 5 Li s 127 11.971481 7 Li s - 10 -7.550324 1 Li s 98 -7.380036 6 Li s - 43 -6.067009 3 H s 150 -5.658706 8 H s - 131 -2.588997 7 Li s 14 2.568915 1 Li s - 73 -2.544746 5 Li s 130 -2.518179 7 Li pz + 69 11.256085 5 Li s 127 11.299993 7 Li s + 10 -7.135844 1 Li s 98 -6.653252 6 Li s + 43 -6.057355 3 H s 150 -5.608047 8 H s + 131 -3.080686 7 Li s 73 -3.049643 5 Li s + 14 2.980807 1 Li s 102 2.826571 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.384035D-01 - MO Center= -3.8D-02, 3.9D-01, -4.6D-02, r^2= 9.6D+00 + Vector 91 Occ=0.000000D+00 E= 4.409958D-01 + MO Center= -2.0D-01, -1.6D-03, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.064669 1 Li s 43 4.742719 3 H s - 150 -4.418363 8 H s 102 -4.268892 6 Li s - 149 3.151468 8 H s 10 -2.581321 1 Li s - 98 2.554226 6 Li s 42 -2.535213 3 H s - 8 1.894084 1 Li py 27 1.782388 1 Li dyy + 14 4.925914 1 Li s 149 4.103158 8 H s + 10 -3.648610 1 Li s 73 -2.811852 5 Li s + 131 -2.819727 7 Li s 43 2.667716 3 H s + 150 -2.517694 8 H s 8 2.430656 1 Li py + 126 2.159589 7 Li pz 66 2.014711 5 Li px - Vector 92 Occ=0.000000D+00 E= 4.396098D-01 - MO Center= 3.2D-02, -2.2D-01, 3.2D-02, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.415028D-01 + MO Center= 2.5D-01, 2.6D-01, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.807437 6 Li s 42 3.111155 3 H s - 73 -3.095773 5 Li s 131 -3.082083 7 Li s - 98 -2.390376 6 Li s 14 2.364854 1 Li s - 96 2.034991 6 Li py 149 1.952996 8 H s - 124 -1.941648 7 Li px 68 -1.931444 5 Li pz + 102 5.030388 6 Li s 42 4.496491 3 H s + 43 -4.271676 3 H s 98 -4.252330 6 Li s + 150 4.051778 8 H s 96 2.449416 6 Li py + 115 2.166291 6 Li dyy 68 -1.882938 5 Li pz + 73 -1.791150 5 Li s 131 -1.780545 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.436631D-01 - MO Center= -3.9D-02, -6.0D-01, -3.1D-02, r^2= 1.1D+01 + Vector 93 Occ=0.000000D+00 E= 4.423967D-01 + MO Center= -7.5D-02, -6.3D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.562035 1 Li pz 7 3.508399 1 Li px - 97 3.503118 6 Li pz 95 -3.459371 6 Li px - 116 2.223824 6 Li dyz 28 -2.171427 1 Li dyz - 113 -2.173853 6 Li dxy 25 2.134175 1 Li dxy - 29 -1.754992 1 Li dzz 24 1.737696 1 Li dxx + 9 -3.492179 1 Li pz 97 3.420838 6 Li pz + 95 -3.392361 6 Li px 7 3.354753 1 Li px + 113 -2.203945 6 Li dxy 28 -2.103176 1 Li dyz + 116 2.099416 6 Li dyz 25 2.030419 1 Li dxy + 124 -1.823135 7 Li px 29 -1.783780 1 Li dzz - Vector 94 Occ=0.000000D+00 E= 4.633753D-01 - MO Center= 2.3D-02, -3.4D-01, 1.5D-02, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.606322D-01 + MO Center= 6.4D-03, -3.4D-01, 4.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.085800 7 Li s 73 5.044271 5 Li s - 67 -3.081235 5 Li py 125 3.079225 7 Li py - 127 2.989466 7 Li s 69 -2.961318 5 Li s - 53 2.248622 4 H s 33 -2.214211 2 H s - 97 2.084412 6 Li pz 95 -2.051867 6 Li px + 131 -5.151692 7 Li s 73 5.121972 5 Li s + 67 -3.066518 5 Li py 125 3.051316 7 Li py + 69 -2.847668 5 Li s 127 2.854271 7 Li s + 53 2.209629 4 H s 33 -2.196371 2 H s + 52 -2.074628 4 H s 32 2.061706 2 H s - Vector 95 Occ=0.000000D+00 E= 4.700576D-01 - MO Center= -2.0D-02, -3.6D-01, -7.6D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.701045D-01 + MO Center= -1.2D-02, -3.4D-01, -8.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.470560 2 H s 52 4.449434 4 H s - 42 4.154213 3 H s 149 4.032936 8 H s - 33 -3.844646 2 H s 53 -3.817928 4 H s - 102 -2.928790 6 Li s 73 2.769814 5 Li s - 14 -2.738663 1 Li s 131 2.723598 7 Li s + 32 4.453852 2 H s 52 4.443927 4 H s + 42 4.339490 3 H s 149 4.213572 8 H s + 33 -3.768490 2 H s 53 -3.752133 4 H s + 102 -2.575838 6 Li s 73 2.394188 5 Li s + 14 -2.377453 1 Li s 131 2.383203 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.907539D-01 - MO Center= -3.2D-03, -5.2D-01, -6.3D-03, r^2= 8.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.900353D-01 + MO Center= -3.1D-03, -4.0D-01, -5.8D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.912933 6 Li s 14 9.827479 1 Li s - 96 3.837452 6 Li py 98 -3.839945 6 Li s - 8 -3.791792 1 Li py 10 3.796311 1 Li s - 42 -2.666915 3 H s 149 2.679379 8 H s - 6 2.652279 1 Li s 94 -2.576483 6 Li s + 102 -8.648009 6 Li s 14 8.602070 1 Li s + 8 -3.355980 1 Li py 96 3.289016 6 Li py + 42 -3.251307 3 H s 149 3.207056 8 H s + 6 2.962343 1 Li s 94 -2.939778 6 Li s + 10 2.920755 1 Li s 98 -2.886722 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.254195D-01 - MO Center= 2.2D-02, 2.6D-01, 2.4D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.262796D-01 + MO Center= 1.5D-02, 2.7D-01, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.513091 6 Li s 73 -5.107048 5 Li s - 131 -5.114980 7 Li s 14 4.675933 1 Li s - 96 -4.166409 6 Li py 67 -4.142965 5 Li py - 125 -4.113074 7 Li py 8 -3.883382 1 Li py - 126 -3.445346 7 Li pz 66 -3.369282 5 Li px + 102 5.121239 6 Li s 73 -4.766044 5 Li s + 131 -4.768217 7 Li s 14 4.342426 1 Li s + 96 -4.010775 6 Li py 67 -3.967445 5 Li py + 125 -3.937003 7 Li py 8 -3.740774 1 Li py + 126 -3.521554 7 Li pz 66 -3.445062 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.756770D-01 + MO Center= -2.7D-02, -9.0D-01, -3.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.953834 1 Li s 102 -23.631511 6 Li s + 7 -7.236271 1 Li px 6 -7.133126 1 Li s + 9 -7.134771 1 Li pz 94 7.044527 6 Li s + 95 -7.039775 6 Li px 97 -6.911435 6 Li pz + 26 -4.038254 1 Li dxz 114 3.911971 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.212490D-01 + MO Center= 4.3D-03, 4.4D-01, 1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.053940 7 Li s 73 11.914161 5 Li s + 126 -4.163504 7 Li pz 66 4.035040 5 Li px + 68 -3.952523 5 Li pz 124 3.945775 7 Li px + 67 3.917134 5 Li py 125 -3.904446 7 Li py + 143 -2.810313 7 Li dxz 85 2.770602 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.357030D-01 + MO Center= 9.4D-03, 2.6D-01, 6.3D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.461133 6 Li s 14 7.280906 1 Li s + 73 -7.281761 5 Li s 131 -7.158497 7 Li s + 65 4.736003 5 Li s 123 4.753486 7 Li s + 42 -3.697017 3 H s 149 -3.579039 8 H s + 66 -3.387950 5 Li px 68 3.398736 5 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.005014D-01 + MO Center= 3.4D-02, 9.4D-01, 3.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.333179 2 H s 52 -3.339546 4 H s + 67 -2.252437 5 Li py 125 2.246100 7 Li py + 73 -1.913375 5 Li s 131 1.910668 7 Li s + 86 1.693731 5 Li dyy 144 -1.683877 7 Li dyy + 145 -1.379790 7 Li dyz 84 1.346617 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.320829D-01 + MO Center= -4.1D-03, 7.1D-01, 2.2D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.748918 6 Li pz 95 -0.739912 6 Li px + 9 -0.718094 1 Li pz 7 0.708575 1 Li px + 49 -0.666005 3 H pz 47 0.638343 3 H px + 156 0.631483 8 H pz 154 -0.605616 8 H px + 124 -0.579060 7 Li px 141 -0.568919 7 Li dxx + + Vector 103 Occ=0.000000D+00 E= 8.327762D-01 + MO Center= 6.5D-03, 2.7D-01, 6.4D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.527370 5 Li s 127 3.531967 7 Li s + 6 -2.924129 1 Li s 94 -2.871758 6 Li s + 98 -1.979763 6 Li s 42 -1.939352 3 H s + 102 -1.924492 6 Li s 10 -1.906344 1 Li s + 126 -1.876076 7 Li pz 68 1.842691 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 8.456805D-01 + MO Center= 8.8D-04, -5.9D-01, -6.6D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.430089 6 Li s 14 4.253855 1 Li s + 98 2.623758 6 Li s 10 -2.567789 1 Li s + 96 1.397456 6 Li py 115 1.382350 6 Li dyy + 43 1.332007 3 H s 8 -1.311603 1 Li py + 150 -1.303209 8 H s 27 -1.270094 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.497906D-01 + MO Center= 7.4D-04, -7.0D-01, -1.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.087483 2 H s 52 -3.096510 4 H s + 127 -0.966904 7 Li s 69 0.939418 5 Li s + 97 -0.882193 6 Li pz 95 0.866184 6 Li px + 65 -0.859033 5 Li s 123 0.856178 7 Li s + 9 -0.818698 1 Li pz 7 0.808451 1 Li px + + Vector 106 Occ=0.000000D+00 E= 8.862300D-01 + MO Center= -1.4D-02, -3.5D-01, -1.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.048973 1 Li pz 7 1.034165 1 Li px + 97 1.002025 6 Li pz 95 -0.984288 6 Li px + 24 0.976942 1 Li dxx 29 -0.980663 1 Li dzz + 112 0.941387 6 Li dxx 117 -0.944048 6 Li dzz + 57 0.542877 4 H px 39 -0.536244 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.048385D-01 + MO Center= 1.3D-02, 7.3D-01, 2.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.831253 6 Li s 73 -3.570468 5 Li s + 131 -3.574103 7 Li s 14 3.482486 1 Li s + 149 2.490847 8 H s 42 2.382254 3 H s + 6 2.031984 1 Li s 43 -2.037999 3 H s + 150 -2.003248 8 H s 94 1.901430 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.579502D-01 + MO Center= -4.4D-03, -2.6D-01, -9.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.469303 2 H s 52 -4.477959 4 H s + 123 -1.958140 7 Li s 65 1.948085 5 Li s + 33 -1.784417 2 H s 53 1.780024 4 H s + 67 -1.286463 5 Li py 125 1.267910 7 Li py + 85 -1.202260 5 Li dxz 143 1.204264 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.605083D-01 + MO Center= 2.3D-02, 8.7D-01, 2.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.789300 1 Li s 102 -15.783127 6 Li s + 42 3.024958 3 H s 149 -2.953721 8 H s + 7 -2.475901 1 Li px 9 -2.414853 1 Li pz + 95 -2.326030 6 Li px 97 -2.249750 6 Li pz + 96 2.215607 6 Li py 8 -2.043273 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.721831D-01 + MO Center= -1.5D-02, -5.0D-01, -1.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.547863 6 Li s 6 2.284340 1 Li s + 69 -2.133118 5 Li s 127 -2.133151 7 Li s + 33 1.477987 2 H s 53 1.483346 4 H s + 14 1.431079 1 Li s 102 -1.403350 6 Li s + 27 -1.172525 1 Li dyy 115 -0.945465 6 Li dyy + + Vector 111 Occ=0.000000D+00 E= 1.062028D+00 + MO Center= -3.5D-03, -1.1D-01, -3.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.159796 5 Li s 123 4.159461 7 Li s + 32 -3.439458 2 H s 52 -3.436010 4 H s + 69 -2.240160 5 Li s 127 -2.250220 7 Li s + 149 -1.955643 8 H s 42 -1.916879 3 H s + 10 1.899968 1 Li s 98 1.860804 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.078888D+00 + MO Center= -1.4D-02, -7.3D-01, -1.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.325496 2 H s 52 2.318161 4 H s + 69 1.985768 5 Li s 127 1.991212 7 Li s + 10 -1.392436 1 Li s 98 -1.374744 6 Li s + 43 -1.338590 3 H s 150 -1.298441 8 H s + 149 1.263120 8 H s 42 1.215647 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.121606D+00 + MO Center= 1.3D-02, 4.7D-01, 2.7D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.448881 1 Li s 102 -4.417513 6 Li s + 6 2.691323 1 Li s 94 -2.583689 6 Li s + 41 2.475920 3 H s 148 -2.477783 8 H s + 10 1.627269 1 Li s 98 -1.610245 6 Li s + 149 -1.216364 8 H s 42 1.207722 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.138429D+00 + MO Center= 7.4D-03, -3.1D-01, -6.5D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.721330 1 Li dyz 110 0.715577 6 Li dyz + 19 0.706484 1 Li dxy 107 -0.706421 6 Li dxy + 136 -0.604866 7 Li dxy 81 0.600390 5 Li dyz + 78 0.595178 5 Li dxy 139 -0.573441 7 Li dyz + 116 -0.532888 6 Li dyz 28 0.521984 1 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.155154D+00 + MO Center= 3.8D-02, 6.5D-01, 3.4D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.369427 1 Li s 102 -3.190804 6 Li s + 98 -2.091560 6 Li s 10 1.828269 1 Li s + 41 -1.487276 3 H s 148 1.465822 8 H s + 150 1.371540 8 H s 43 -1.293733 3 H s + 149 1.113319 8 H s 42 -0.971267 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.165251D+00 + MO Center= -1.6D-02, -3.0D-02, -3.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.661665 1 Li s 94 3.645304 6 Li s + 102 -3.334130 6 Li s 73 3.220666 5 Li s + 131 3.161045 7 Li s 14 -3.100962 1 Li s + 10 2.591702 1 Li s 98 2.422488 6 Li s + 65 -1.880960 5 Li s 123 -1.713561 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.172611D+00 + MO Center= -2.4D-02, -2.8D-02, -1.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.067029 7 Li s 65 5.005658 5 Li s + 127 -2.262676 7 Li s 69 2.222719 5 Li s + 131 1.833971 7 Li s 73 -1.732622 5 Li s + 141 1.589375 7 Li dxx 88 -1.572766 5 Li dzz + 83 -1.561890 5 Li dxx 146 1.567809 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.212881D+00 + MO Center= -1.3D-03, 3.6D-01, 2.8D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.815685 7 Li s 73 1.793711 5 Li s + 126 -1.604669 7 Li pz 66 1.577369 5 Li px + 123 1.409542 7 Li s 65 -1.378583 5 Li s + 53 -1.289448 4 H s 33 1.276221 2 H s + 9 -1.250388 1 Li pz 84 -1.227006 5 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.213451D+00 + MO Center= 1.1D-02, -1.2D-01, 1.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -1.408702 6 Li pz 95 1.372202 6 Li px + 68 -1.223944 5 Li pz 124 1.227383 7 Li px + 116 -1.197643 6 Li dyz 87 1.190949 5 Li dyz + 142 -1.196381 7 Li dxy 113 1.157941 6 Li dxy + 25 -0.886152 1 Li dxy 28 0.866247 1 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.228153D+00 + MO Center= -1.0D-03, -9.6D-01, -7.8D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.802580 6 Li s 6 3.754893 1 Li s + 102 3.727515 6 Li s 14 -3.524485 1 Li s + 98 -3.467072 6 Li s 10 3.273173 1 Li s + 96 -1.564561 6 Li py 8 1.396283 1 Li py + 113 1.378860 6 Li dxy 116 1.336986 6 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.230009D+00 + MO Center= 1.9D-03, 6.9D-01, 1.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.700158 5 Li s 127 5.706179 7 Li s + 65 3.846583 5 Li s 123 3.847670 7 Li s + 43 -3.432512 3 H s 10 -3.246371 1 Li s + 150 -3.252592 8 H s 98 -3.077409 6 Li s + 14 2.689882 1 Li s 73 -2.506592 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.293237D+00 + MO Center= 4.6D-03, -2.6D-01, 2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.128553 1 Li s 94 2.072289 6 Li s + 102 -2.080165 6 Li s 6 -1.895058 1 Li s + 148 -1.059914 8 H s 10 -1.049771 1 Li s + 41 1.031090 3 H s 96 1.017338 6 Li py + 98 0.975747 6 Li s 8 -0.955298 1 Li py + + Vector 123 Occ=0.000000D+00 E= 1.303797D+00 + MO Center= -3.5D-02, -4.5D-01, -3.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.750385 2 H s 53 2.744181 4 H s + 32 -2.325443 2 H s 52 -2.322974 4 H s + 6 1.676947 1 Li s 94 1.619665 6 Li s + 131 -1.219569 7 Li s 14 1.196680 1 Li s + 73 -1.201293 5 Li s 102 1.188733 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.310571D+00 + MO Center= 1.3D-02, -1.4D-01, 1.7D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.551652 1 Li dxx 23 -0.544554 1 Li dzz + 111 -0.544772 6 Li dzz 106 0.540705 6 Li dxx + 77 0.466473 5 Li dxx 140 -0.456412 7 Li dzz + 82 -0.453206 5 Li dzz 135 0.453805 7 Li dxx + 156 -0.441980 8 H pz 154 0.430787 8 H px + + Vector 125 Occ=0.000000D+00 E= 1.325042D+00 + MO Center= -9.7D-03, -2.0D-05, -1.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.449373 5 Li s 123 -1.443881 7 Li s + 69 -0.932344 5 Li s 127 0.935559 7 Li s + 79 -0.859209 5 Li dxz 137 0.861580 7 Li dxz + 33 -0.805714 2 H s 53 0.799470 4 H s + 22 -0.634687 1 Li dyz 19 0.623528 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.359119D+00 + MO Center= -4.2D-02, -2.1D-01, -3.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.411798 6 Li s 6 -2.085325 1 Li s + 102 -2.022433 6 Li s 10 -1.566873 1 Li s + 65 -1.512589 5 Li s 123 -1.511464 7 Li s + 115 -1.199529 6 Li dyy 131 1.194743 7 Li s + 73 1.178655 5 Li s 27 1.140365 1 Li dyy + + Vector 127 Occ=0.000000D+00 E= 1.359811D+00 + MO Center= 2.8D-02, -5.7D-01, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.727543 1 Li s 94 -4.519940 6 Li s + 14 -2.117687 1 Li s 98 -1.998859 6 Li s + 27 -1.758998 1 Li dyy 115 1.740828 6 Li dyy + 114 -1.428468 6 Li dxz 7 1.399894 1 Li px + 9 1.372185 1 Li pz 26 1.376090 1 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.367258D+00 + MO Center= 6.8D-03, 2.6D-01, 2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.522782 3 H pz 47 0.508043 3 H px + 154 -0.504089 8 H px 156 0.504966 8 H pz + 135 -0.470042 7 Li dxx 78 0.466655 5 Li dxy + 139 -0.468154 7 Li dyz 82 0.454746 5 Li dzz + 111 -0.455892 6 Li dzz 18 0.445332 1 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.427632D+00 + MO Center= 2.0D-02, 7.5D-01, 2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.611190 1 Li s 102 -5.496014 6 Li s + 41 -4.154432 3 H s 148 4.130737 8 H s + 150 -2.717968 8 H s 43 2.704075 3 H s + 42 -2.455375 3 H s 149 2.458641 8 H s + 154 -2.273639 8 H px 47 -2.253531 3 H px + + Vector 130 Occ=0.000000D+00 E= 1.450571D+00 + MO Center= -1.6D-02, -7.3D-01, -2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.628043 7 Li s 73 4.585701 5 Li s + 123 -2.643462 7 Li s 65 2.587093 5 Li s + 33 -1.512875 2 H s 53 1.513538 4 H s + 144 1.475309 7 Li dyy 86 -1.454965 5 Li dyy + 146 1.384646 7 Li dzz 83 -1.343753 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.462535D+00 + MO Center= -8.6D-04, -2.8D-01, -4.4D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.640023 1 Li s 94 3.598571 6 Li s + 65 2.839559 5 Li s 123 2.773238 7 Li s + 69 -2.247047 5 Li s 127 -2.237729 7 Li s + 102 -2.208196 6 Li s 73 2.030095 5 Li s + 131 1.942174 7 Li s 10 1.862040 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.495545D+00 + MO Center= 4.8D-03, 6.0D-01, 1.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.717791 5 Li s 131 -1.703521 7 Li s + 139 -0.819444 7 Li dyz 78 0.788571 5 Li dxy + 81 -0.765072 5 Li dyz 136 0.767335 7 Li dxy + 65 0.631387 5 Li s 123 -0.611627 7 Li s + 79 0.572496 5 Li dxz 137 -0.565199 7 Li dxz + + Vector 133 Occ=0.000000D+00 E= 1.589879D+00 + MO Center= -2.5D-03, 8.4D-02, -2.7D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.549406 5 Li s 123 12.547646 7 Li s + 6 11.933307 1 Li s 94 11.856923 6 Li s + 86 -4.676842 5 Li dyy 144 -4.678137 7 Li dyy + 88 -4.520229 5 Li dzz 83 -4.495606 5 Li dxx + 141 -4.509247 7 Li dxx 146 -4.509822 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.640517D+00 + MO Center= 1.8D-02, 8.1D-01, 1.0D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.587392 5 Li s 123 -16.530459 7 Li s + 86 -6.621330 5 Li dyy 144 6.590870 7 Li dyy + 83 -6.353277 5 Li dxx 88 -6.334492 5 Li dzz + 146 6.348824 7 Li dzz 141 6.299281 7 Li dxx + 61 -3.121971 5 Li s 119 3.110377 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.697401D+00 + MO Center= 4.5D-02, -3.8D-01, 5.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.061200 6 Li s 6 12.993475 1 Li s + 123 -9.034660 7 Li s 65 -8.940214 5 Li s + 115 -5.938048 6 Li dyy 112 -5.614147 6 Li dxx + 117 -5.609345 6 Li dzz 27 -5.396252 1 Li dyy + 24 -5.124879 1 Li dxx 29 -5.131200 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.708186D+00 + MO Center= -7.7D-02, -1.1D+00, -8.0D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.835506 1 Li s 102 -15.603700 6 Li s + 6 13.944957 1 Li s 94 -12.912473 6 Li s + 24 -6.736875 1 Li dxx 29 -6.715934 1 Li dzz + 112 6.302250 6 Li dxx 117 6.276027 6 Li dzz + 27 -6.127691 1 Li dyy 115 5.726677 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.238458D+00 + MO Center= 4.0D-02, 1.4D+00, 4.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.179965 8 H s 41 5.149302 3 H s + 94 2.974640 6 Li s 6 -2.904186 1 Li s + 42 -2.456008 3 H s 149 2.464116 8 H s + 154 1.360264 8 H px 47 1.351314 3 H px + 156 1.336917 8 H pz 49 1.329174 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.400694D+00 + MO Center= 9.4D-03, 2.7D-01, 2.6D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.266547 4 H s 32 2.244687 2 H s + 42 -1.604198 3 H s 149 -1.539681 8 H s + 51 -1.446515 4 H s 31 -1.432774 2 H s + 41 1.232942 3 H s 131 1.234644 7 Li s + 102 -1.224586 6 Li s 14 -1.207636 1 Li s + + Vector 139 Occ=0.000000D+00 E= 2.478798D+00 + MO Center= -1.8D-02, -8.3D-01, -1.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.973553 2 H s 52 -2.965039 4 H s + 31 -2.100876 2 H s 51 2.098515 4 H s + 73 1.932101 5 Li s 131 -1.940984 7 Li s + 33 -1.309613 2 H s 53 1.307442 4 H s + 30 1.167137 2 H s 50 -1.165458 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.486914D+00 + MO Center= 2.8D-03, 2.8D-01, 1.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.776663 3 H s 102 1.747689 6 Li s + 149 -1.693742 8 H s 73 -1.639636 5 Li s + 131 -1.638381 7 Li s 14 1.623702 1 Li s + 31 1.504113 2 H s 51 1.494277 4 H s + 69 -1.303738 5 Li s 127 -1.306865 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.057893D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.685023 1 Li s 69 1.643566 5 Li s + 127 1.647330 7 Li s 131 -1.571343 7 Li s + 73 -1.561632 5 Li s 102 1.414733 6 Li s + 43 -1.187744 3 H s 150 -1.116882 8 H s + 98 -1.097751 6 Li s 10 -1.092235 1 Li s + + Vector 142 Occ=0.000000D+00 E= 3.469823D+00 + MO Center= -8.1D-03, -8.8D-01, -3.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.575967 6 Li s 14 -1.563391 1 Li s + 6 1.513329 1 Li s 94 -1.493333 6 Li s + 98 1.132927 6 Li s 10 -1.109969 1 Li s + 54 -0.659701 4 H px 34 -0.652745 2 H px + 56 -0.648831 4 H pz 36 -0.643152 2 H pz + + Vector 143 Occ=0.000000D+00 E= 3.483890D+00 + MO Center= -2.7D-02, -9.0D-01, -1.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667242 2 H px 54 -0.658155 4 H px + 36 0.653776 2 H pz 56 -0.650657 4 H pz + 97 0.641127 6 Li pz 9 -0.636948 1 Li pz + 95 -0.634140 6 Li px 7 0.624383 1 Li px + 37 -0.591309 2 H px 57 0.583146 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.520175D+00 + MO Center= -1.9D-02, -9.2D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.265518 5 Li s 123 -1.269125 7 Li s + 73 -0.963831 5 Li s 131 0.963816 7 Li s + 35 -0.773752 2 H py 55 0.776662 4 H py + 38 0.736983 2 H py 58 -0.739666 4 H py + 67 -0.527825 5 Li py 125 0.526183 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.535737D+00 + MO Center= -9.3D-03, -6.1D-01, -1.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.041525 5 Li s 123 1.037886 7 Li s + 14 0.889075 1 Li s 42 0.873465 3 H s + 102 0.866686 6 Li s 149 0.862643 8 H s + 35 0.847896 2 H py 55 0.851122 4 H py + 73 -0.848982 5 Li s 131 -0.845305 7 Li s + + Vector 146 Occ=0.000000D+00 E= 3.593033D+00 + MO Center= 3.5D-03, 2.3D-01, 9.4D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.586991 1 Li s 94 1.557786 6 Li s + 42 1.104819 3 H s 149 1.098140 8 H s + 98 -0.693833 6 Li s 10 -0.683555 1 Li s + 45 0.627394 3 H py 152 0.608517 8 H py + 43 -0.572796 3 H s 150 -0.566827 8 H s + + Vector 147 Occ=0.000000D+00 E= 3.603454D+00 + MO Center= -7.7D-03, -6.5D-01, -1.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.722808 4 H s 32 1.713169 2 H s + 65 0.970579 5 Li s 123 -0.974289 7 Li s + 53 0.549153 4 H s 33 -0.545842 2 H s + 56 0.536485 4 H pz 34 -0.523741 2 H px + 36 0.508732 2 H pz 54 -0.507788 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.663807D+00 + MO Center= 3.8D-02, 1.3D+00, 4.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.829039 5 Li s 123 -1.833382 7 Li s + 73 -0.693424 5 Li s 131 0.693837 7 Li s + 153 -0.649934 8 H pz 46 -0.639937 3 H pz + 151 0.639563 8 H px 44 0.629080 3 H px + 156 0.612695 8 H pz 49 0.607958 3 H pz + + Vector 149 Occ=0.000000D+00 E= 3.770903D+00 + MO Center= 3.1D-02, 1.5D+00, 3.8D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.678073 3 H pz 44 0.663330 3 H px + 49 0.662288 3 H pz 153 0.663081 8 H pz + 47 -0.655128 3 H px 151 -0.653616 8 H px + 156 -0.653739 8 H pz 154 0.637149 8 H px + 124 0.164471 7 Li px 68 -0.155643 5 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.772896D+00 + MO Center= 4.6D-02, 1.5D+00, 5.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.414985 6 Li s 14 4.286931 1 Li s + 94 1.493855 6 Li s 6 -1.407545 1 Li s + 149 -1.019829 8 H s 42 0.978370 3 H s + 152 -0.945400 8 H py 45 0.907271 3 H py + 155 0.879530 8 H py 48 -0.862913 3 H py + + Vector 151 Occ=0.000000D+00 E= 3.823862D+00 + MO Center= -7.2D-03, 3.4D-02, -1.8D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.342711 2 H s 52 2.335211 4 H s + 69 1.473196 5 Li s 127 1.476379 7 Li s + 42 1.313140 3 H s 149 1.264928 8 H s + 102 1.221486 6 Li s 14 1.121910 1 Li s + 73 -1.098909 5 Li s 131 -1.099567 7 Li s + + Vector 152 Occ=0.000000D+00 E= 4.288713D+00 + MO Center= 6.8D-03, 6.8D-02, 1.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.608568 5 Li s 123 2.601366 7 Li s + 94 -1.604855 6 Li s 6 -1.567762 1 Li s + 60 -0.893721 5 Li s 118 -0.890682 7 Li s + 61 0.790594 5 Li s 119 0.788326 7 Li s + 89 0.744829 6 Li s 1 0.736818 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.336992D+00 + MO Center= -2.8D-02, -1.1D+00, -3.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.385212 1 Li s 94 -3.357808 6 Li s + 14 -1.972934 1 Li s 102 1.954265 6 Li s + 1 -1.157481 1 Li s 89 1.147318 6 Li s + 98 1.093669 6 Li s 10 -1.075843 1 Li s + 2 1.043716 1 Li s 90 -1.035158 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.339727D+00 + MO Center= 1.3D-02, 8.8D-01, 1.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.877004 5 Li s 123 -2.879685 7 Li s + 60 -1.157848 5 Li s 118 1.159243 7 Li s + 61 1.024279 5 Li s 119 -1.025987 7 Li s + 80 -0.696740 5 Li dyy 138 0.697035 7 Li dyy + 77 -0.676229 5 Li dxx 82 -0.679038 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.399822D+00 + MO Center= -5.4D-03, -3.3D-01, -4.1D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.289571 1 Li s 94 2.287370 6 Li s + 65 2.094766 5 Li s 123 2.104661 7 Li s + 89 -0.887364 6 Li s 1 -0.882532 1 Li s + 90 0.726176 6 Li s 2 0.720598 1 Li s + 60 -0.719808 5 Li s 118 -0.721721 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.503129D+00 + MO Center= 3.7D-02, 1.4D+00, 4.4D-02, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.145903 6 Li s 14 2.115195 1 Li s + 41 -1.489205 3 H s 42 -1.491400 3 H s + 148 1.489971 8 H s 149 1.488644 8 H s + 43 1.096125 3 H s 150 -1.073977 8 H s + 154 -1.053544 8 H px 47 -1.047538 3 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284716D+00 - MO Center= 1.2D+00, 8.6D-01, -1.2D+00, r^2= 2.6D-01 + Vector 1 Occ=1.000000D+00 E=-2.286530D+00 + MO Center= 1.3D+00, 8.8D-01, -1.2D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.617625 5 Li s 61 0.398228 5 Li s + 60 0.616675 5 Li s 61 0.397759 5 Li s + 118 0.072241 7 Li s 65 0.071255 5 Li s + 86 -0.054109 5 Li dyy 83 -0.053052 5 Li dxx + 88 -0.053010 5 Li dzz 119 0.047199 7 Li s + 66 0.034885 5 Li px 68 -0.034558 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.284495D+00 - MO Center= -1.2D+00, 8.4D-01, 1.3D+00, r^2= 2.6D-01 + Vector 2 Occ=1.000000D+00 E=-2.286365D+00 + MO Center= -1.2D+00, 8.7D-01, 1.3D+00, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.617654 7 Li s 119 0.398110 7 Li s + 118 0.616707 7 Li s 119 0.397620 7 Li s + 123 0.074429 7 Li s 60 -0.072527 5 Li s + 144 -0.055066 7 Li dyy 146 -0.053493 7 Li dzz + 141 -0.052855 7 Li dxx 61 -0.046158 5 Li s + 126 0.034225 7 Li pz 124 -0.032711 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.272525D+00 - MO Center= -1.6D-01, -1.1D+00, -1.6D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.267336D+00 + MO Center= -3.0D-01, -1.1D+00, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.470390 1 Li s 89 0.403917 6 Li s - 2 0.303315 1 Li s 90 0.260802 6 Li s + 1 0.499729 1 Li s 89 0.367037 6 Li s + 2 0.322422 1 Li s 90 0.237600 6 Li s + 6 0.074209 1 Li s 94 0.065715 6 Li s + 24 -0.045459 1 Li dxx 29 -0.045444 1 Li dzz + 27 -0.044097 1 Li dyy 102 -0.039289 6 Li s - Vector 4 Occ=1.000000D+00 E=-2.271690D+00 - MO Center= 1.2D-01, -1.1D+00, 1.1D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.266580D+00 + MO Center= 2.5D-01, -1.1D+00, 2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.471206 6 Li s 1 -0.404858 1 Li s - 90 0.301278 6 Li s 14 -0.262628 1 Li s - 102 0.263642 6 Li s 2 -0.258529 1 Li s + 89 0.500439 6 Li s 1 -0.367999 1 Li s + 90 0.320261 6 Li s 14 -0.240896 1 Li s + 102 0.240106 6 Li s 2 -0.234728 1 Li s + 98 0.077036 6 Li s 10 -0.068200 1 Li s + 112 -0.051580 6 Li dxx 117 -0.051231 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.417064D-01 - MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.7D-01 + Vector 5 Occ=1.000000D+00 E=-6.497979D-01 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.240728 3 H s 148 0.240890 8 H s - 40 0.183648 3 H s 42 0.184385 3 H s - 147 0.183534 8 H s 149 0.183040 8 H s + 41 0.240526 3 H s 148 0.240526 8 H s + 40 0.186619 3 H s 147 0.186475 8 H s + 42 0.184730 3 H s 149 0.183427 8 H s + 65 0.078640 5 Li s 123 0.078597 7 Li s + 69 0.068219 5 Li s 127 0.068322 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.648286D-01 - MO Center= -1.7D-02, -8.1D-01, -2.1D-02, r^2= 3.0D+00 + Vector 6 Occ=1.000000D+00 E=-4.619582D-01 + MO Center= -1.7D-02, -8.1D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243846 2 H s 52 0.243800 4 H s - 31 0.188897 2 H s 51 0.188921 4 H s - 6 0.185681 1 Li s 94 0.184368 6 Li s + 32 0.244834 2 H s 52 0.244666 4 H s + 31 0.188357 2 H s 51 0.188178 4 H s + 6 0.182020 1 Li s 94 0.181278 6 Li s + 30 0.148134 2 H s 50 0.148012 4 H s + 65 0.103827 5 Li s 123 0.103941 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.279024D-01 - MO Center= -1.8D-02, -8.5D-01, -2.2D-02, r^2= 3.4D+00 + Vector 7 Occ=1.000000D+00 E=-4.221722D-01 + MO Center= -1.6D-02, -8.4D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.258672 2 H s 52 -0.258678 4 H s - 31 0.210479 2 H s 51 -0.210481 4 H s - 30 0.161377 2 H s 50 -0.161356 4 H s + 32 0.260607 2 H s 52 -0.260829 4 H s + 31 0.209617 2 H s 51 -0.209725 4 H s + 30 0.161569 2 H s 50 -0.161678 4 H s + 65 -0.129728 5 Li s 123 0.129575 7 Li s + 73 -0.065621 5 Li s 131 0.065915 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.515670D-01 - MO Center= 3.9D-03, 4.1D-01, 5.6D-03, r^2= 7.4D+00 + Vector 8 Occ=0.000000D+00 E=-1.490285D-01 + MO Center= 2.0D-03, 4.1D-01, 4.0D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.819054 6 Li s 14 0.798775 1 Li s - 42 0.331396 3 H s 149 -0.329430 8 H s - 10 0.257650 1 Li s 98 -0.258454 6 Li s - 6 0.253100 1 Li s 94 -0.251945 6 Li s + 102 -0.859041 6 Li s 14 0.842240 1 Li s + 42 0.335237 3 H s 149 -0.333660 8 H s + 10 0.260322 1 Li s 98 -0.261566 6 Li s + 6 0.245546 1 Li s 94 -0.243767 6 Li s + 43 0.134362 3 H s 150 -0.132791 8 H s - Vector 9 Occ=0.000000D+00 E=-1.205478D-01 - MO Center= 1.4D-02, 3.5D-01, 6.2D-04, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.208060D-01 + MO Center= 2.7D-02, 7.0D-01, 1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.174200 6 Li s 33 0.161827 2 H s - 53 0.161102 4 H s + 65 0.199024 5 Li s 123 0.196110 7 Li s + 69 0.166812 5 Li s 127 0.163612 7 Li s + 33 0.155339 2 H s 53 0.154699 4 H s + 52 -0.118500 4 H s 32 -0.117546 2 H s + 126 0.104756 7 Li pz 66 0.102984 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.158582D-01 - MO Center= -2.8D-02, -1.8D+00, -5.3D-02, r^2= 8.4D+00 + Vector 10 Occ=0.000000D+00 E=-1.130320D-01 + MO Center= -3.7D-02, -2.1D+00, -5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.421382 1 Li s 102 0.420424 6 Li s - 73 -0.401207 5 Li s 131 -0.393235 7 Li s - 69 -0.386205 5 Li s 127 -0.380474 7 Li s - 65 -0.332186 5 Li s 10 0.329790 1 Li s - 98 0.326286 6 Li s 123 -0.326976 7 Li s + 14 0.474465 1 Li s 102 0.472885 6 Li s + 73 -0.436123 5 Li s 131 -0.430215 7 Li s + 69 -0.371774 5 Li s 127 -0.366764 7 Li s + 10 0.339511 1 Li s 98 0.332717 6 Li s + 65 -0.310301 5 Li s 123 -0.305907 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.103063D-01 - MO Center= 2.3D-02, 1.5D+00, 6.2D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.105783D-01 + MO Center= 2.3D-02, 1.5D+00, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.801492 7 Li s 73 0.796374 5 Li s - 127 -0.535532 7 Li s 69 0.530774 5 Li s - 123 -0.464639 7 Li s 65 0.460514 5 Li s - 32 0.182121 2 H s 52 -0.181814 4 H s - 33 0.154437 2 H s 53 -0.155134 4 H s + 131 -0.772418 7 Li s 73 0.767288 5 Li s + 127 -0.519594 7 Li s 69 0.514684 5 Li s + 123 -0.461519 7 Li s 65 0.457644 5 Li s + 32 0.178305 2 H s 52 -0.177895 4 H s + 33 0.157248 2 H s 53 -0.157448 4 H s - Vector 12 Occ=0.000000D+00 E=-9.023012D-02 - MO Center= -2.0D-02, -1.5D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.903636D-02 + MO Center= -1.8D-02, -1.2D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.222015 1 Li pz 97 0.220654 6 Li pz - 7 0.218834 1 Li px 95 -0.217371 6 Li px - 13 -0.173025 1 Li pz 101 0.173584 6 Li pz - 11 0.170796 1 Li px 99 -0.170881 6 Li px - 124 0.165717 7 Li px 68 -0.163884 5 Li pz + 9 -0.214024 1 Li pz 97 0.212480 6 Li pz + 7 0.210317 1 Li px 95 -0.208794 6 Li px + 13 -0.171533 1 Li pz 101 0.171165 6 Li pz + 11 0.168769 1 Li px 99 -0.167823 6 Li px + 124 0.167069 7 Li px 66 -0.163125 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.678894D-02 - MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-8.479473D-02 + MO Center= -3.2D-01, -1.2D+00, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.708629 1 Li s 102 -1.286047 6 Li s - 10 1.071027 1 Li s 98 -0.972036 6 Li s - 43 -0.861722 3 H s 150 0.800528 8 H s - 6 0.365788 1 Li s 42 -0.347120 3 H s - 149 0.320547 8 H s 94 -0.317396 6 Li s + 14 1.804008 1 Li s 102 -1.273312 6 Li s + 10 1.083280 1 Li s 98 -0.958164 6 Li s + 43 -0.903228 3 H s 150 0.828303 8 H s + 6 0.352024 1 Li s 42 -0.348606 3 H s + 149 0.315973 8 H s 94 -0.299256 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.447764D-02 - MO Center= 2.5D-01, 3.1D-01, 2.5D-01, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-8.316727D-02 + MO Center= 3.1D-01, 3.9D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.908002 6 Li s 73 -1.713362 5 Li s - 131 -1.716703 7 Li s 14 1.509077 1 Li s - 98 0.603789 6 Li s 33 -0.468844 2 H s - 53 -0.469570 4 H s 150 -0.398415 8 H s - 10 0.316247 1 Li s 16 0.286591 1 Li py + 102 1.972859 6 Li s 131 -1.731351 7 Li s + 73 -1.722095 5 Li s 14 1.466721 1 Li s + 98 0.623600 6 Li s 33 -0.443162 2 H s + 53 -0.444420 4 H s 150 -0.411690 8 H s + 104 0.298564 6 Li py 16 0.296075 1 Li py - Vector 15 Occ=0.000000D+00 E=-6.285604D-02 - MO Center= 7.5D-02, 1.7D+00, 2.4D-02, r^2= 2.8D+01 + Vector 15 Occ=0.000000D+00 E=-6.310255D-02 + MO Center= 7.7D-02, 1.6D+00, 1.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.572363 1 Li s 98 0.540995 6 Li s - 71 0.317316 5 Li py 129 0.315135 7 Li py - 127 -0.296881 7 Li s 69 -0.285239 5 Li s - 6 0.283604 1 Li s 33 -0.280034 2 H s - 53 -0.280866 4 H s 94 0.277727 6 Li s + 10 0.507006 1 Li s 98 0.479605 6 Li s + 71 0.292189 5 Li py 129 0.289418 7 Li py + 6 0.281174 1 Li s 94 0.275949 6 Li s + 33 -0.263506 2 H s 53 -0.264714 4 H s + 43 -0.256596 3 H s 127 -0.241517 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.070874D-02 - MO Center= -3.8D-02, -1.2D+00, 1.1D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-6.089586D-02 + MO Center= -3.8D-02, -1.0D+00, 2.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.701861 5 Li s 127 -0.696585 7 Li s - 65 0.324006 5 Li s 123 -0.321168 7 Li s - 133 -0.317681 7 Li py 75 0.311140 5 Li py - 131 -0.223955 7 Li s 73 0.221560 5 Li s - 72 0.202871 5 Li pz 128 -0.202414 7 Li px + 69 0.654430 5 Li s 127 -0.649754 7 Li s + 133 -0.342831 7 Li py 75 0.336361 5 Li py + 65 0.324513 5 Li s 123 -0.321456 7 Li s + 72 0.202970 5 Li pz 128 -0.202961 7 Li px + 130 0.200221 7 Li pz 70 -0.193918 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.154445D-02 - MO Center= -7.4D-02, 1.6D+00, -6.7D-02, r^2= 5.5D+01 + Vector 17 Occ=0.000000D+00 E=-5.124637D-02 + MO Center= -6.4D-02, 1.7D+00, -5.8D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.947003 6 Li s 14 10.833512 1 Li s - 98 -1.585167 6 Li s 10 1.563967 1 Li s - 15 1.396628 1 Li px 17 1.375785 1 Li pz - 103 1.378108 6 Li px 105 1.354484 6 Li pz - 132 0.646326 7 Li px 76 0.636788 5 Li pz + 102 -10.367795 6 Li s 14 10.286332 1 Li s + 98 -1.554341 6 Li s 10 1.537300 1 Li s + 15 1.323914 1 Li px 17 1.305146 1 Li pz + 103 1.305569 6 Li px 105 1.284299 6 Li pz + 132 0.655014 7 Li px 74 0.642362 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.975670D-02 - MO Center= 7.5D-02, -5.0D-01, 6.8D-02, r^2= 6.7D+01 + Vector 18 Occ=0.000000D+00 E=-4.945479D-02 + MO Center= 8.2D-02, -3.3D-02, 7.6D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.123110 5 Li s 131 2.120184 7 Li s - 102 -1.561944 6 Li s 14 -0.965332 1 Li s - 104 -0.638670 6 Li py 16 -0.570738 1 Li py - 103 0.532907 6 Li px 105 0.521751 6 Li pz - 15 -0.479933 1 Li px 17 -0.474828 1 Li pz + 73 1.687822 5 Li s 131 1.688632 7 Li s + 102 -1.062859 6 Li s 14 -0.591186 1 Li s + 104 -0.529646 6 Li py 103 0.480180 6 Li px + 16 -0.472122 1 Li py 105 0.470088 6 Li pz + 15 -0.437729 1 Li px 17 -0.432920 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.281826D-02 - MO Center= 1.4D-01, 3.9D+00, 3.0D-02, r^2= 5.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.287597D-02 + MO Center= 9.7D-02, 4.0D+00, 7.1D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.077946 5 Li s 131 -7.763023 7 Li s - 75 -1.851827 5 Li py 133 1.793125 7 Li py - 74 -1.588289 5 Li px 134 1.577310 7 Li pz - 76 1.542020 5 Li pz 132 -1.481500 7 Li px - 105 0.528159 6 Li pz 69 0.508299 5 Li s + 73 7.772223 5 Li s 131 -7.665916 7 Li s + 75 -1.879293 5 Li py 133 1.848723 7 Li py + 134 1.518365 7 Li pz 74 -1.503452 5 Li px + 76 1.451535 5 Li pz 132 -1.422199 7 Li px + 105 0.575567 6 Li pz 69 0.565642 5 Li s - Vector 20 Occ=0.000000D+00 E=-4.236195D-02 - MO Center= -1.4D-01, -3.1D+00, -3.2D-02, r^2= 6.4D+01 + Vector 20 Occ=0.000000D+00 E=-4.196431D-02 + MO Center= -1.0D-01, -3.3D+00, -8.7D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.344042 1 Li s 131 -11.229716 7 Li s - 73 -10.966018 5 Li s 102 10.878847 6 Li s - 16 2.636955 1 Li py 104 2.643839 6 Li py - 134 1.643099 7 Li pz 74 1.564056 5 Li px - 132 -1.549904 7 Li px 133 1.532218 7 Li py + 14 11.689439 1 Li s 131 -11.598010 7 Li s + 73 -11.418407 5 Li s 102 11.268037 6 Li s + 104 2.717008 6 Li py 16 2.695157 1 Li py + 133 1.651331 7 Li py 134 1.658866 7 Li pz + 75 1.633524 5 Li py 74 1.602782 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.816995D-02 - MO Center= -5.0D-01, 7.0D-01, -4.8D-01, r^2= 6.8D+01 + Vector 21 Occ=0.000000D+00 E=-3.798681D-02 + MO Center= -3.2D-01, -2.1D+00, -3.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.677704 5 Li s 131 -2.548714 7 Li s - 76 1.277101 5 Li pz 132 -1.275259 7 Li px - 74 1.069260 5 Li px 134 -1.068094 7 Li pz - 15 -0.675892 1 Li px 75 -0.665277 5 Li py - 17 0.633582 1 Li pz 133 0.622897 7 Li py + 73 10.960486 5 Li s 131 -10.999076 7 Li s + 133 2.512482 7 Li py 75 -2.496930 5 Li py + 17 2.215391 1 Li pz 15 -2.157029 1 Li px + 105 2.137718 6 Li pz 103 -2.102855 6 Li px + 71 -0.489947 5 Li py 129 0.492117 7 Li py - Vector 22 Occ=0.000000D+00 E=-3.805663D-02 - MO Center= 4.4D-01, -1.9D+00, 4.1D-01, r^2= 4.4D+01 + Vector 22 Occ=0.000000D+00 E=-3.777853D-02 + MO Center= 2.6D-01, 8.9D-01, 2.6D-01, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.869920 7 Li s 73 11.561209 5 Li s - 133 2.761257 7 Li py 75 -2.662481 5 Li py - 103 -2.283280 6 Li px 17 2.264173 1 Li pz - 105 2.200670 6 Li pz 15 -2.187447 1 Li px - 134 0.771234 7 Li pz 74 -0.705346 5 Li px + 74 -1.307767 5 Li px 73 1.276891 5 Li s + 134 1.268510 7 Li pz 132 1.250729 7 Li px + 76 -1.213885 5 Li pz 131 -1.162456 7 Li s + 105 0.344782 6 Li pz 103 -0.301553 6 Li px + 75 -0.262118 5 Li py 133 0.221478 7 Li py - Vector 23 Occ=0.000000D+00 E=-3.795749D-02 - MO Center= -2.6D-01, 9.2D-01, -2.3D-01, r^2= 7.1D+01 + Vector 23 Occ=0.000000D+00 E=-3.742665D-02 + MO Center= -2.0D-01, 1.0D+00, -1.9D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.247016 1 Li s 73 -5.554001 5 Li s - 131 -4.880382 7 Li s 102 4.118584 6 Li s - 75 1.725922 5 Li py 15 1.577352 1 Li px - 133 1.564627 7 Li py 17 1.435003 1 Li pz - 105 -1.188635 6 Li pz 103 -1.074266 6 Li px + 14 5.448796 1 Li s 73 -4.607019 5 Li s + 131 -4.536041 7 Li s 102 3.628047 6 Li s + 75 1.619577 5 Li py 133 1.594227 7 Li py + 15 1.442307 1 Li px 17 1.399324 1 Li pz + 103 -1.108116 6 Li px 105 -1.103443 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.717763D-02 - MO Center= 2.1D-01, -3.1D+00, 1.9D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.654616D-02 + MO Center= 1.8D-01, -3.1D+00, 1.6D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.590886 6 Li s 14 15.476260 1 Li s - 103 2.714861 6 Li px 105 2.704244 6 Li pz - 17 2.590384 1 Li pz 15 2.568193 1 Li px - 104 -2.305863 6 Li py 16 1.997138 1 Li py - 98 -0.828233 6 Li s 10 0.736328 1 Li s + 102 -16.575578 6 Li s 14 15.753323 1 Li s + 103 2.821573 6 Li px 105 2.746487 6 Li pz + 15 2.714859 1 Li px 17 2.675348 1 Li pz + 104 -2.189623 6 Li py 16 1.904146 1 Li py + 98 -0.793863 6 Li s 10 0.738341 1 Li s - Vector 25 Occ=0.000000D+00 E=-3.078449D-02 - MO Center= 7.9D-03, -1.2D+00, 1.7D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.056366D-02 + MO Center= -6.2D-03, -1.3D+00, -8.5D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.793614 6 Li pz 103 -4.743773 6 Li px - 17 -4.707292 1 Li pz 15 4.597382 1 Li px - 74 3.158730 5 Li px 132 -3.124003 7 Li px - 76 3.104062 5 Li pz 134 -3.094320 7 Li pz - 101 0.339160 6 Li pz 13 -0.335761 1 Li pz + 105 4.620068 6 Li pz 17 -4.573308 1 Li pz + 103 -4.590103 6 Li px 15 4.482179 1 Li px + 74 3.065916 5 Li px 132 -2.997358 7 Li px + 134 -2.980878 7 Li pz 76 2.962277 5 Li pz + 101 0.338039 6 Li pz 13 -0.334850 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.043058D-02 - MO Center= 1.2D-01, 1.4D+00, 4.0D-02, r^2= 6.7D+01 + Vector 26 Occ=0.000000D+00 E=-3.005833D-02 + MO Center= 1.4D-01, 1.1D+00, 8.0D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.238246 1 Li s 131 -16.786272 7 Li s - 73 -16.611394 5 Li s 102 16.432168 6 Li s - 75 3.400127 5 Li py 133 3.358385 7 Li py - 104 2.662047 6 Li py 16 2.350503 1 Li py - 15 1.214673 1 Li px 10 -1.187638 1 Li s + 14 16.488044 1 Li s 131 -16.199507 7 Li s + 73 -15.855821 5 Li s 102 15.789416 6 Li s + 75 3.272333 5 Li py 133 3.223581 7 Li py + 104 2.560767 6 Li py 16 2.303569 1 Li py + 134 1.079230 7 Li pz 17 1.061312 1 Li pz - Vector 27 Occ=0.000000D+00 E=-3.011048D-02 - MO Center= -3.0D-02, -5.6D-01, -2.7D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.978576D-02 + MO Center= -4.0D-02, -6.6D-01, -3.7D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.466967 1 Li py 104 -6.175593 6 Li py - 102 4.295426 6 Li s 14 -3.816105 1 Li s - 103 -3.592598 6 Li px 105 -3.608503 6 Li pz - 15 -3.387187 1 Li px 17 -3.254660 1 Li pz - 74 2.920055 5 Li px 132 2.930909 7 Li px + 16 6.355696 1 Li py 104 -6.063760 6 Li py + 105 -3.411314 6 Li pz 103 -3.374408 6 Li px + 102 3.338721 6 Li s 15 -3.195112 1 Li px + 17 -3.063176 1 Li pz 14 -2.913560 1 Li s + 132 2.876901 7 Li px 74 2.853854 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.923557D-02 - MO Center= -3.1D-02, 3.0D-01, 6.0D-02, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E=-2.905722D-02 + MO Center= -4.5D-02, 4.3D-01, 8.7D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.071317 5 Li s 131 -21.646666 7 Li s - 76 4.732412 5 Li pz 134 4.634056 7 Li pz - 74 -4.605835 5 Li px 132 -4.622519 7 Li px - 133 -0.918252 7 Li py 75 0.787925 5 Li py - 127 0.638531 7 Li s 69 -0.634100 5 Li s + 73 20.683568 5 Li s 131 -20.321046 7 Li s + 76 4.626359 5 Li pz 132 -4.515264 7 Li px + 134 4.519800 7 Li pz 74 -4.468372 5 Li px + 133 -1.031065 7 Li py 75 0.907580 5 Li py + 69 -0.600299 5 Li s 127 0.598525 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.657454D-02 - MO Center= 8.4D-03, 1.3D+00, 6.1D-03, r^2= 5.8D+01 + Vector 29 Occ=0.000000D+00 E=-2.643789D-02 + MO Center= 1.6D-02, 1.4D+00, 1.9D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 27.150582 6 Li s 73 -26.731869 5 Li s - 131 -26.740481 7 Li s 14 25.295244 1 Li s - 75 5.007554 5 Li py 133 4.950294 7 Li py - 104 3.580808 6 Li py 16 3.431048 1 Li py - 134 3.379047 7 Li pz 74 3.287770 5 Li px + 73 -25.231558 5 Li s 102 25.221735 6 Li s + 131 -25.256390 7 Li s 14 24.225053 1 Li s + 75 4.801635 5 Li py 133 4.762737 7 Li py + 104 3.350847 6 Li py 134 3.312647 7 Li pz + 16 3.243088 1 Li py 74 3.242330 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.196632D-02 - MO Center= 4.8D-03, 5.2D-01, 4.9D-03, r^2= 9.5D+01 + Vector 30 Occ=0.000000D+00 E=-2.157979D-02 + MO Center= 5.4D-03, 5.7D-01, 5.4D-03, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 109.891773 1 Li s 102 -109.706790 6 Li s - 15 13.274459 1 Li px 17 13.098342 1 Li pz - 103 13.039172 6 Li px 105 12.804191 6 Li pz - 104 -6.949185 6 Li py 16 6.137840 1 Li py - 74 3.485508 5 Li px 132 3.467096 7 Li px + 14 105.072123 1 Li s 102 -105.188104 6 Li s + 15 12.862029 1 Li px 17 12.679907 1 Li pz + 103 12.655901 6 Li px 105 12.419360 6 Li pz + 104 -6.846809 6 Li py 16 5.933842 1 Li py + 74 3.429032 5 Li px 132 3.438118 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.800296D-02 - MO Center= -3.7D-02, -3.0D+00, 1.2D-02, r^2= 6.3D+01 + Vector 31 Occ=0.000000D+00 E=-1.758935D-02 + MO Center= -2.6D-02, -9.4D-01, -3.6D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 43.432353 6 Li s 73 -42.509700 5 Li s - 14 40.656990 1 Li s 131 -40.425349 7 Li s - 104 8.150767 6 Li py 16 7.669883 1 Li py - 75 5.788949 5 Li py 133 5.385871 7 Li py - 15 4.248840 1 Li px 105 -4.203710 6 Li pz + 131 -48.762767 7 Li s 73 48.067414 5 Li s + 133 8.233350 7 Li py 75 -8.181437 5 Li py + 17 5.510065 1 Li pz 105 5.404216 6 Li pz + 15 -5.337534 1 Li px 103 -5.352619 6 Li px + 134 5.101777 7 Li pz 74 -4.917498 5 Li px - Vector 32 Occ=0.000000D+00 E=-1.771716D-02 - MO Center= -7.9D-03, -1.1D+00, -7.1D-02, r^2= 7.2D+01 + Vector 32 Occ=0.000000D+00 E=-1.712937D-02 + MO Center= -4.0D-02, -3.0D+00, -4.1D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -48.072045 7 Li s 73 46.071650 5 Li s - 133 8.287103 7 Li py 75 -8.058126 5 Li py - 17 5.564446 1 Li pz 103 -5.446938 6 Li px - 15 -5.304852 1 Li px 105 5.322344 6 Li pz - 134 4.734225 7 Li pz 74 -4.452086 5 Li px + 102 43.847778 6 Li s 14 42.763195 1 Li s + 73 -42.907365 5 Li s 131 -42.521040 7 Li s + 104 8.359455 6 Li py 16 7.966923 1 Li py + 75 5.944721 5 Li py 133 5.834291 7 Li py + 15 4.431492 1 Li px 17 4.337780 1 Li pz - Vector 33 Occ=0.000000D+00 E=-1.116495D-02 - MO Center= -1.1D-02, 7.7D-02, -5.2D-02, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-1.052630D-02 + MO Center= -2.1D-02, -4.2D-02, -4.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.433658 5 Li s 131 -39.260807 7 Li s - 76 6.729543 5 Li pz 134 6.740584 7 Li pz - 74 -6.641465 5 Li px 132 -6.612190 7 Li px - 75 -3.456757 5 Li py 133 3.357966 7 Li py - 127 -2.533466 7 Li s 69 2.481453 5 Li s + 73 34.706442 5 Li s 131 -34.701699 7 Li s + 134 6.245596 7 Li pz 76 6.213911 5 Li pz + 74 -6.139082 5 Li px 132 -6.125971 7 Li px + 75 -2.929913 5 Li py 133 2.861643 7 Li py + 127 -1.933860 7 Li s 69 1.897263 5 Li s - Vector 34 Occ=0.000000D+00 E=-7.978694D-03 - MO Center= -5.6D-01, -3.5D-01, -5.6D-01, r^2= 3.1D+01 + Vector 34 Occ=0.000000D+00 E=-6.911027D-03 + MO Center= -3.1D-01, 1.5D+00, -3.5D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.887093 1 Li s 102 -12.615471 6 Li s - 131 -9.732020 7 Li s 73 -9.438598 5 Li s - 150 -6.480809 8 H s 10 -6.192587 1 Li s - 43 5.788798 3 H s 16 3.762660 1 Li py - 15 3.722690 1 Li px 17 3.720734 1 Li pz + 14 30.819713 1 Li s 73 -23.068368 5 Li s + 131 -23.161341 7 Li s 102 15.754012 6 Li s + 10 -7.770491 1 Li s 69 5.995530 5 Li s + 127 5.864581 7 Li s 98 -5.653963 6 Li s + 16 4.553593 1 Li py 75 3.822986 5 Li py - Vector 35 Occ=0.000000D+00 E=-7.725887D-03 - MO Center= 5.3D-01, 9.3D-01, 5.5D-01, r^2= 5.4D+01 + Vector 35 Occ=0.000000D+00 E=-6.411398D-03 + MO Center= 3.4D-01, -3.0D-01, 3.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.612505 6 Li s 131 -26.948379 7 Li s - 73 -26.609718 5 Li s 14 20.225113 1 Li s - 98 -7.645852 6 Li s 104 5.518019 6 Li py - 69 4.671808 5 Li s 10 -4.608908 1 Li s - 127 4.630317 7 Li s 75 4.208441 5 Li py + 102 30.460475 6 Li s 14 -18.470235 1 Li s + 43 -7.072440 3 H s 150 6.525739 8 H s + 98 -6.103752 6 Li s 131 -6.064928 7 Li s + 73 -5.833644 5 Li s 103 -3.757524 6 Li px + 105 -3.625157 6 Li pz 104 3.197828 6 Li py - Vector 36 Occ=0.000000D+00 E=-5.043343D-03 - MO Center= 1.3D-01, 3.0D-01, 1.3D-01, r^2= 4.6D+01 + Vector 36 Occ=0.000000D+00 E=-5.135126D-03 + MO Center= -8.4D-02, 1.8D+00, -3.8D-03, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -3.955258 1 Li pz 15 3.869363 1 Li px - 105 3.886256 6 Li pz 103 -3.839136 6 Li px - 74 3.082360 5 Li px 134 -3.037456 7 Li pz - 132 -2.887995 7 Li px 76 2.847191 5 Li pz - 13 1.463999 1 Li pz 11 -1.441537 1 Li px + 127 -7.723493 7 Li s 69 7.535392 5 Li s + 53 -3.723901 4 H s 33 3.631805 2 H s + 71 -2.862804 5 Li py 129 2.875513 7 Li py + 128 -2.226661 7 Li px 72 2.200976 5 Li pz + 130 2.177804 7 Li pz 70 -2.060153 5 Li px - Vector 37 Occ=0.000000D+00 E=-4.944680D-03 - MO Center= -6.1D-02, 1.9D+00, -5.8D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-4.976304D-03 + MO Center= 9.9D-02, 2.8D-01, 1.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.955972 5 Li s 127 -7.951852 7 Li s - 53 -3.811833 4 H s 33 3.775816 2 H s - 71 -2.939356 5 Li py 129 2.911605 7 Li py - 131 2.846958 7 Li s 73 -2.731821 5 Li s - 72 2.272255 5 Li pz 128 -2.249256 7 Li px + 17 -3.867667 1 Li pz 15 3.829446 1 Li px + 105 3.835916 6 Li pz 103 -3.768962 6 Li px + 74 3.004970 5 Li px 134 -2.929951 7 Li pz + 132 -2.894978 7 Li px 76 2.842470 5 Li pz + 11 -1.430911 1 Li px 13 1.422078 1 Li pz - Vector 38 Occ=0.000000D+00 E=-9.588635D-04 - MO Center= -2.9D-02, -3.7D-01, -1.4D-02, r^2= 4.2D+01 + Vector 38 Occ=0.000000D+00 E=-4.905418D-04 + MO Center= -2.4D-04, -8.8D-01, 1.0D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.636593 7 Li s 69 4.558035 5 Li s - 33 -4.196868 2 H s 53 -4.164659 4 H s - 43 -2.259934 3 H s 150 -2.233310 8 H s - 11 1.613511 1 Li px 13 1.574892 1 Li pz - 99 -1.564891 6 Li px 101 -1.539853 6 Li pz + 33 4.890115 2 H s 53 4.875016 4 H s + 127 -2.894121 7 Li s 102 2.879050 6 Li s + 69 -2.859490 5 Li s 131 -2.786563 7 Li s + 73 -2.761256 5 Li s 98 -2.160825 6 Li s + 150 2.113052 8 H s 10 -2.067368 1 Li s - Vector 39 Occ=0.000000D+00 E= 3.283388D-04 - MO Center= -1.9D-02, -3.9D-01, -1.6D-02, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 7.129038D-04 + MO Center= -2.2D-02, -4.7D-01, -1.7D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.573048 1 Li s 102 -11.296723 6 Li s - 16 -4.607060 1 Li py 104 4.395899 6 Li py - 103 3.897892 6 Li px 105 3.871377 6 Li pz - 15 3.785896 1 Li px 17 3.686417 1 Li pz - 132 -2.175733 7 Li px 12 2.141497 1 Li py + 14 11.369262 1 Li s 102 -11.276394 6 Li s + 16 -4.521324 1 Li py 104 4.267966 6 Li py + 103 3.819169 6 Li px 105 3.811655 6 Li pz + 15 3.712523 1 Li px 17 3.609862 1 Li pz + 12 2.216688 1 Li py 100 -2.097356 6 Li py - Vector 40 Occ=0.000000D+00 E= 1.318167D-02 - MO Center= 2.4D-02, -4.7D-02, 2.5D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.339437D-02 + MO Center= 3.6D-03, -3.2D-02, 5.3D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 110.189865 1 Li s 102 -107.247014 6 Li s - 10 19.313359 1 Li s 98 -18.265290 6 Li s - 15 12.973347 1 Li px 17 12.799704 1 Li pz - 103 12.381752 6 Li px 105 12.141188 6 Li pz - 104 -7.919568 6 Li py 16 7.448388 1 Li py + 14 103.560709 1 Li s 102 -103.270672 6 Li s + 10 18.308104 1 Li s 98 -18.058042 6 Li s + 15 12.326292 1 Li px 17 12.179145 1 Li pz + 103 12.025629 6 Li px 105 11.810415 6 Li pz + 104 -7.909319 6 Li py 16 7.060953 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.431340D-02 - MO Center= -4.1D-02, -2.0D+00, -5.2D-02, r^2= 3.7D+01 + Vector 41 Occ=0.000000D+00 E= 1.579589D-02 + MO Center= -3.2D-02, -2.0D+00, -4.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.080463 6 Li s 73 -21.005654 5 Li s - 131 -21.026055 7 Li s 14 10.959800 1 Li s - 69 -7.498410 5 Li s 127 -7.525567 7 Li s - 98 7.405269 6 Li s 100 3.908592 6 Li py - 75 3.714222 5 Li py 104 3.712809 6 Li py + 102 22.099324 6 Li s 73 -18.856718 5 Li s + 131 -18.900414 7 Li s 14 16.599360 1 Li s + 69 -6.779294 5 Li s 127 -6.794063 7 Li s + 98 5.129392 6 Li s 10 4.103736 1 Li s + 75 3.436425 5 Li py 100 3.432361 6 Li py - Vector 42 Occ=0.000000D+00 E= 2.380499D-02 - MO Center= 5.3D-03, -4.0D-01, 3.2D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.456939D-02 + MO Center= 6.5D-03, -3.4D-01, 4.4D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.027030 6 Li pz 13 -1.015675 1 Li pz - 99 -1.006905 6 Li px 105 -1.005704 6 Li pz - 11 0.998716 1 Li px 17 0.986840 1 Li pz - 103 0.987016 6 Li px 15 -0.965482 1 Li px - 128 0.698833 7 Li px 72 -0.689970 5 Li pz + 101 0.985086 6 Li pz 13 -0.976692 1 Li pz + 99 -0.974295 6 Li px 11 0.958393 1 Li px + 105 -0.949611 6 Li pz 103 0.935918 6 Li px + 15 -0.928688 1 Li px 17 0.929451 1 Li pz + 128 0.720717 7 Li px 72 -0.705188 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.232335D-02 - MO Center= 1.7D-02, 7.7D-01, 1.2D-02, r^2= 3.3D+01 + Vector 43 Occ=0.000000D+00 E= 3.287596D-02 + MO Center= 1.6D-02, 1.2D+00, 5.1D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.419060 1 Li s 73 -20.301622 5 Li s - 102 20.048964 6 Li s 131 -19.730786 7 Li s - 127 -8.193703 7 Li s 69 -8.091418 5 Li s - 98 5.483349 6 Li s 10 5.332459 1 Li s - 104 3.481942 6 Li py 16 3.414522 1 Li py + 73 18.906878 5 Li s 131 -18.519083 7 Li s + 33 -3.748052 2 H s 53 3.677996 4 H s + 127 3.591663 7 Li s 76 3.514233 5 Li pz + 69 -3.463504 5 Li s 134 3.466546 7 Li pz + 74 -3.443270 5 Li px 132 -3.415397 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.296483D-02 - MO Center= 1.2D-02, 1.1D+00, 1.5D-02, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 3.355646D-02 + MO Center= 9.9D-03, 8.3D-01, 1.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -22.232352 7 Li s 73 21.661010 5 Li s - 53 4.026454 4 H s 33 -3.947473 2 H s - 134 3.869400 7 Li pz 76 3.818153 5 Li pz - 132 -3.813828 7 Li px 74 -3.762704 5 Li px - 69 -3.184322 5 Li s 127 2.961568 7 Li s + 14 20.794749 1 Li s 131 -20.564400 7 Li s + 102 20.286224 6 Li s 73 -20.178624 5 Li s + 69 -6.863947 5 Li s 127 -6.796514 7 Li s + 98 4.156922 6 Li s 10 4.128634 1 Li s + 104 3.515216 6 Li py 16 3.452826 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.680696D-02 - MO Center= -7.0D-03, -9.9D-01, -1.3D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.768282D-02 + MO Center= -8.7D-03, -9.3D-01, -1.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 45.247828 1 Li s 102 -45.201558 6 Li s - 10 10.278957 1 Li s 98 -10.280193 6 Li s - 15 4.916499 1 Li px 17 4.837364 1 Li pz - 103 4.813533 6 Li px 105 4.715948 6 Li pz - 11 3.451419 1 Li px 13 3.411794 1 Li pz + 14 41.239773 1 Li s 102 -41.123712 6 Li s + 10 9.603582 1 Li s 98 -9.586195 6 Li s + 15 4.477854 1 Li px 17 4.443927 1 Li pz + 103 4.378651 6 Li px 105 4.326813 6 Li pz + 11 3.324798 1 Li px 13 3.293461 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.226160D-02 - MO Center= 2.4D-02, 4.5D-01, 4.7D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.209944D-02 + MO Center= 2.0D-02, 3.6D-01, 2.9D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.257194 5 Li s 131 -27.301090 7 Li s - 33 -4.921296 2 H s 53 4.929063 4 H s - 75 -4.309027 5 Li py 133 4.281384 7 Li py - 127 -4.151575 7 Li s 69 4.119239 5 Li s - 134 2.881181 7 Li pz 72 2.819318 5 Li pz + 131 -28.007626 7 Li s 73 27.840387 5 Li s + 53 5.276541 4 H s 33 -5.250006 2 H s + 75 -4.213288 5 Li py 133 4.202717 7 Li py + 127 -3.742098 7 Li s 69 3.689982 5 Li s + 134 3.103383 7 Li pz 74 -3.037417 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.626929D-02 - MO Center= -2.2D-03, 6.4D-01, 2.5D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.657231D-02 + MO Center= -7.7D-04, 6.8D-01, 2.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.684315 7 Li s 14 5.562670 1 Li s - 73 -5.581390 5 Li s 69 4.781920 5 Li s - 98 -4.778938 6 Li s 102 4.791699 6 Li s - 127 4.743886 7 Li s 10 -4.645511 1 Li s - 43 2.780448 3 H s 150 2.661708 8 H s + 69 -4.218312 5 Li s 127 -4.173264 7 Li s + 98 4.095402 6 Li s 10 4.064024 1 Li s + 131 3.517365 7 Li s 73 3.448260 5 Li s + 14 -3.270178 1 Li s 43 -2.928838 3 H s + 102 -2.834872 6 Li s 150 -2.800519 8 H s - Vector 48 Occ=0.000000D+00 E= 5.306877D-02 - MO Center= 1.4D-02, 4.7D-01, 1.7D-02, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 5.286553D-02 + MO Center= 1.6D-02, 5.0D-01, 2.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.143587 5 Li s 127 12.165241 7 Li s - 102 -7.191507 6 Li s 14 -5.900728 1 Li s - 73 5.275110 5 Li s 131 5.272262 7 Li s - 43 -4.910460 3 H s 150 -4.685089 8 H s - 98 -3.294227 6 Li s 10 -2.706704 1 Li s + 69 12.618853 5 Li s 127 12.647823 7 Li s + 102 -6.269852 6 Li s 14 -5.287196 1 Li s + 43 -5.015058 3 H s 150 -4.796961 8 H s + 73 4.500994 5 Li s 131 4.461262 7 Li s + 98 -3.336974 6 Li s 10 -3.077407 1 Li s - Vector 49 Occ=0.000000D+00 E= 6.762080D-02 - MO Center= -1.5D-01, -1.7D+00, -1.5D-01, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 6.826535D-02 + MO Center= -1.1D-01, -1.6D+00, -1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.967819 7 Li s 73 11.861218 5 Li s - 69 -9.296565 5 Li s 127 9.330077 7 Li s - 33 3.588933 2 H s 53 -3.565336 4 H s - 13 -2.743838 1 Li pz 11 2.684987 1 Li px - 101 -2.504944 6 Li pz 99 2.461252 6 Li px + 131 -12.864348 7 Li s 73 12.795472 5 Li s + 127 9.164118 7 Li s 69 -9.110429 5 Li s + 33 3.584362 2 H s 53 -3.592335 4 H s + 13 -2.608159 1 Li pz 11 2.574009 1 Li px + 101 -2.449071 6 Li pz 99 2.424990 6 Li px - Vector 50 Occ=0.000000D+00 E= 6.945926D-02 - MO Center= 5.6D-03, -1.9D-01, -2.0D-02, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.049536D-02 + MO Center= 1.5D-01, -1.8D-01, -1.7D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.161611 1 Li s 102 -31.118935 6 Li s - 10 -24.504747 1 Li s 98 24.536914 6 Li s - 11 -4.128545 1 Li px 13 -4.048262 1 Li pz - 99 -4.020069 6 Li px 101 -3.967751 6 Li pz - 100 3.745086 6 Li py 12 -3.492156 1 Li py + 14 30.584782 1 Li s 102 -30.569795 6 Li s + 10 -23.248282 1 Li s 98 23.292724 6 Li s + 11 -4.129868 1 Li px 101 -3.985690 6 Li pz + 13 -3.693985 1 Li pz 99 -3.632419 6 Li px + 100 3.543637 6 Li py 15 3.485154 1 Li px - Vector 51 Occ=0.000000D+00 E= 7.061865D-02 - MO Center= 8.9D-02, -1.1D-01, 1.1D-01, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 7.070769D-02 + MO Center= -9.3D-02, -1.3D-01, 2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.458460 6 Li px 105 -2.435848 6 Li pz - 99 -2.383874 6 Li px 101 2.359323 6 Li pz - 17 2.269340 1 Li pz 15 -2.168636 1 Li px - 13 -2.136631 1 Li pz 11 2.043974 1 Li px - 132 1.820485 7 Li px 128 -1.803479 7 Li px + 14 3.019416 1 Li s 102 -2.988402 6 Li s + 103 2.650674 6 Li px 99 -2.613783 6 Li px + 17 2.543167 1 Li pz 13 -2.479181 1 Li pz + 10 -2.239559 1 Li s 98 2.201751 6 Li s + 105 -2.064986 6 Li pz 101 1.927743 6 Li pz - Vector 52 Occ=0.000000D+00 E= 7.618430D-02 - MO Center= -7.8D-04, -8.1D-01, -5.3D-03, r^2= 2.9D+01 + Vector 52 Occ=0.000000D+00 E= 7.667923D-02 + MO Center= -7.5D-03, -7.5D-01, -1.5D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.297256 6 Li s 14 22.753251 1 Li s - 73 -22.825418 5 Li s 131 -22.860208 7 Li s - 69 16.873602 5 Li s 127 16.889139 7 Li s - 98 -14.080949 6 Li s 10 -13.098521 1 Li s - 43 -5.072365 3 H s 150 -4.812901 8 H s + 14 24.242935 1 Li s 102 24.287295 6 Li s + 73 -24.016226 5 Li s 131 -24.077109 7 Li s + 69 17.045838 5 Li s 127 17.072342 7 Li s + 98 -14.499855 6 Li s 10 -14.095500 1 Li s + 43 -5.723653 3 H s 150 -5.465506 8 H s - Vector 53 Occ=0.000000D+00 E= 7.693231D-02 - MO Center= -7.5D-03, -2.8D-01, -1.8D-02, r^2= 2.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.938673D-02 + MO Center= -9.4D-03, -2.1D-01, -2.3D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.555068 1 Li s 73 -12.334730 5 Li s - 131 -12.148113 7 Li s 102 12.058353 6 Li s - 10 -11.248650 1 Li s 98 -10.908303 6 Li s - 69 9.017424 5 Li s 127 8.977737 7 Li s - 33 8.472130 2 H s 53 8.477816 4 H s + 10 9.088104 1 Li s 98 9.045522 6 Li s + 33 -8.077462 2 H s 53 -8.016720 4 H s + 69 -7.479198 5 Li s 127 -7.473526 7 Li s + 102 -6.792766 6 Li s 131 6.766914 7 Li s + 73 6.673011 5 Li s 14 -6.600964 1 Li s - Vector 54 Occ=0.000000D+00 E= 8.079531D-02 - MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 8.165217D-02 + MO Center= -2.4D-02, -1.1D+00, -2.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.799531 1 Li s 102 -13.957177 6 Li s - 10 -9.835905 1 Li s 98 9.252537 6 Li s - 11 -2.986571 1 Li px 99 -2.965554 6 Li px - 13 -2.927363 1 Li pz 101 -2.934098 6 Li pz - 15 2.911049 1 Li px 103 2.898594 6 Li px + 14 15.292008 1 Li s 102 -14.647123 6 Li s + 10 -8.783215 1 Li s 98 8.164385 6 Li s + 15 2.972947 1 Li px 103 2.966090 6 Li px + 105 2.975321 6 Li pz 17 2.944781 1 Li pz + 11 -2.826014 1 Li px 99 -2.781216 6 Li px - Vector 55 Occ=0.000000D+00 E= 8.238162D-02 - MO Center= -3.1D-03, -2.1D-01, 4.7D-03, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 8.226619D-02 + MO Center= 4.0D-03, -1.4D-01, -5.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.197440 7 Li s 73 17.105503 5 Li s - 134 2.812852 7 Li pz 74 -2.761120 5 Li px - 76 2.727618 5 Li pz 132 -2.710405 7 Li px - 33 2.049591 2 H s 53 -1.996995 4 H s - 97 -1.573694 6 Li pz 95 1.551912 6 Li px + 73 13.582812 5 Li s 131 -13.432454 7 Li s + 53 -2.608253 4 H s 33 2.491797 2 H s + 134 2.366308 7 Li pz 76 2.350318 5 Li pz + 74 -2.278296 5 Li px 132 -2.231262 7 Li px + 129 1.532072 7 Li py 71 -1.514204 5 Li py - Vector 56 Occ=0.000000D+00 E= 9.470959D-02 - MO Center= 7.6D-03, 7.7D-01, 3.7D-03, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.360331D-02 + MO Center= 5.8D-03, 6.4D-01, 1.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.541004 7 Li s 73 16.422239 5 Li s - 69 -7.964686 5 Li s 127 7.919874 7 Li s - 53 5.068158 4 H s 33 -5.017122 2 H s - 71 2.593759 5 Li py 129 -2.566567 7 Li py - 134 2.408512 7 Li pz 75 -2.357430 5 Li py + 131 -17.435038 7 Li s 73 17.336893 5 Li s + 127 7.518211 7 Li s 69 -7.448752 5 Li s + 53 4.741739 4 H s 33 -4.695291 2 H s + 134 2.633622 7 Li pz 74 -2.577429 5 Li px + 76 2.516668 5 Li pz 132 -2.500843 7 Li px - Vector 57 Occ=0.000000D+00 E= 9.870450D-02 - MO Center= 1.4D-04, 9.6D-01, 7.3D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.013993D-01 + MO Center= -1.4D-02, 9.5D-01, -5.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.926071 1 Li s 102 -14.810084 6 Li s - 43 9.779532 3 H s 150 -9.424118 8 H s - 98 2.830537 6 Li s 149 2.463535 8 H s - 42 -2.373352 3 H s 10 -2.212676 1 Li s - 15 2.221901 1 Li px 17 2.195043 1 Li pz + 14 16.047440 1 Li s 102 -15.772489 6 Li s + 43 10.362369 3 H s 150 -9.815869 8 H s + 98 2.660894 6 Li s 149 2.589802 8 H s + 42 -2.498278 3 H s 15 2.301262 1 Li px + 17 2.253416 1 Li pz 103 2.212775 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.080498D-01 - MO Center= 2.1D-02, 1.2D-01, 3.2D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.099508D-01 + MO Center= 3.3D-02, -1.5D-01, 3.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 13.505024 7 Li s 69 13.423462 5 Li s - 14 -8.592231 1 Li s 102 -8.187291 6 Li s - 73 8.019460 5 Li s 131 7.971972 7 Li s - 43 -6.236502 3 H s 150 -6.170913 8 H s - 33 -5.824324 2 H s 53 -5.792337 4 H s + 69 11.653086 5 Li s 127 11.688252 7 Li s + 102 -8.378486 6 Li s 14 -7.739139 1 Li s + 73 7.672857 5 Li s 131 7.675727 7 Li s + 33 -6.692662 2 H s 53 -6.687932 4 H s + 150 -6.061069 8 H s 43 -5.747097 3 H s - Vector 59 Occ=0.000000D+00 E= 1.313264D-01 - MO Center= -1.8D-02, -3.3D-01, -1.9D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.307507D-01 + MO Center= -1.5D-02, -3.6D-01, -1.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -52.553993 6 Li s 14 52.083695 1 Li s - 10 11.514774 1 Li s 98 -11.484245 6 Li s - 15 5.916628 1 Li px 17 5.837122 1 Li pz - 103 5.836057 6 Li px 105 5.719720 6 Li pz - 6 -4.449018 1 Li s 94 4.442647 6 Li s + 102 -48.919729 6 Li s 14 48.629951 1 Li s + 10 11.069774 1 Li s 98 -11.048939 6 Li s + 15 5.567706 1 Li px 17 5.502995 1 Li pz + 103 5.473140 6 Li px 105 5.374662 6 Li pz + 6 -4.078598 1 Li s 94 4.072308 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.497654D-01 - MO Center= 4.8D-03, 1.5D-01, 8.2D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.486814D-01 + MO Center= 5.9D-03, 2.4D-01, 1.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.172670 1 Li s 73 -5.954549 5 Li s - 131 -5.957150 7 Li s 102 5.730108 6 Li s - 65 3.547555 5 Li s 123 3.556634 7 Li s - 126 -2.967678 7 Li pz 66 -2.908270 5 Li px - 68 2.915317 5 Li pz 124 2.880288 7 Li px + 14 5.537230 1 Li s 131 -5.291689 7 Li s + 73 -5.253767 5 Li s 102 4.950063 6 Li s + 65 3.428516 5 Li s 123 3.445240 7 Li s + 126 -2.944839 7 Li pz 66 -2.882177 5 Li px + 68 2.880074 5 Li pz 124 2.850853 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.812986D-01 - MO Center= -5.6D-03, -7.9D-01, -1.0D-02, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.833702D-01 + MO Center= -9.7D-03, -7.9D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.754446 6 Li s 73 -8.871697 5 Li s - 131 -8.872398 7 Li s 14 8.573537 1 Li s - 69 -6.413021 5 Li s 127 -6.428155 7 Li s - 98 5.572490 6 Li s 10 5.193316 1 Li s - 100 2.866042 6 Li py 12 2.706106 1 Li py + 102 8.870567 6 Li s 14 8.379992 1 Li s + 73 -8.322892 5 Li s 131 -8.354019 7 Li s + 69 -6.343346 5 Li s 127 -6.359171 7 Li s + 98 5.066860 6 Li s 10 4.867650 1 Li s + 100 2.760841 6 Li py 12 2.639882 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.931708D-01 - MO Center= 1.1D-02, 5.8D-01, 1.1D-02, r^2= 9.9D+00 + Vector 62 Occ=0.000000D+00 E= 1.928762D-01 + MO Center= 1.2D-02, 6.1D-01, 1.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.855598 5 Li dxy 145 -0.845618 7 Li dyz - 142 -0.830381 7 Li dxy 87 0.813349 5 Li dyz - 88 0.430716 5 Li dzz 141 -0.426680 7 Li dxx - 83 -0.392954 5 Li dxx 146 0.388751 7 Li dzz - 97 -0.312749 6 Li pz 95 0.307150 6 Li px + 84 0.842847 5 Li dxy 145 -0.830589 7 Li dyz + 142 -0.816355 7 Li dxy 87 0.799190 5 Li dyz + 88 0.434971 5 Li dzz 141 -0.430935 7 Li dxx + 83 -0.395619 5 Li dxx 146 0.391923 7 Li dzz + 97 -0.287413 6 Li pz 9 0.281636 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.139868D-01 - MO Center= -1.1D-02, 2.7D-01, -4.0D-03, r^2= 1.1D+01 + Vector 63 Occ=0.000000D+00 E= 2.136630D-01 + MO Center= 2.9D-03, 3.8D-01, -3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.128000 5 Li s 131 -4.115546 7 Li s - 33 -3.024690 2 H s 53 2.972867 4 H s - 102 -1.806512 6 Li s 14 1.791795 1 Li s - 125 -0.894317 7 Li py 144 0.889870 7 Li dyy - 86 -0.878603 5 Li dyy 123 0.860467 7 Li s + 73 4.152070 5 Li s 131 -4.167282 7 Li s + 53 3.247193 4 H s 33 -3.227225 2 H s + 86 -0.898267 5 Li dyy 144 0.899278 7 Li dyy + 67 0.881550 5 Li py 125 -0.874685 7 Li py + 65 -0.856993 5 Li s 123 0.848581 7 Li s - Vector 64 Occ=0.000000D+00 E= 2.142153D-01 - MO Center= -3.1D-02, -5.4D-01, -4.3D-02, r^2= 9.7D+00 + Vector 64 Occ=0.000000D+00 E= 2.176582D-01 + MO Center= -4.3D-02, -6.1D-01, -3.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.818710 6 Li s 14 6.712696 1 Li s - 42 2.733726 3 H s 149 -2.684069 8 H s - 98 2.454787 6 Li s 10 -2.087757 1 Li s - 97 -1.311421 6 Li pz 94 1.271171 6 Li s - 9 -1.222424 1 Li pz 6 -1.197269 1 Li s + 102 -6.893957 6 Li s 14 6.836789 1 Li s + 42 2.912822 3 H s 149 -2.866905 8 H s + 98 2.394109 6 Li s 10 -2.035429 1 Li s + 94 1.304512 6 Li s 97 -1.269785 6 Li pz + 95 -1.257098 6 Li px 7 -1.222076 1 Li px - Vector 65 Occ=0.000000D+00 E= 2.185486D-01 - MO Center= -6.2D-03, -4.1D-01, -9.2D-03, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.181175D-01 + MO Center= -4.8D-03, -3.8D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.740646 1 Li pz 7 0.727739 1 Li px - 97 0.721678 6 Li pz 95 -0.705318 6 Li px - 28 0.649152 1 Li dyz 25 -0.634258 1 Li dxy - 113 0.566486 6 Li dxy 116 -0.568418 6 Li dyz - 117 -0.491566 6 Li dzz 83 -0.484287 5 Li dxx + 9 0.731566 1 Li pz 95 0.713361 6 Li px + 7 -0.647205 1 Li px 28 -0.648788 1 Li dyz + 97 -0.632101 6 Li pz 25 0.620001 1 Li dxy + 113 -0.579502 6 Li dxy 116 0.570838 6 Li dyz + 83 0.484869 5 Li dxx 88 -0.472830 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.374161D-01 - MO Center= -1.9D-02, -3.6D-01, 2.5D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.373070D-01 + MO Center= 3.3D-03, -3.9D-01, -2.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.873523 7 Li s 73 7.572973 5 Li s - 33 -4.607292 2 H s 53 4.415407 4 H s - 32 -2.175085 2 H s 123 1.717931 7 Li s - 125 -1.708438 7 Li py 52 1.659811 4 H s - 65 -1.524149 5 Li s 67 1.386990 5 Li py + 73 6.897743 5 Li s 131 -6.897762 7 Li s + 33 -4.557131 2 H s 53 4.570800 4 H s + 52 1.857119 4 H s 32 -1.817223 2 H s + 65 -1.450853 5 Li s 123 1.441542 7 Li s + 127 1.423417 7 Li s 69 -1.401857 5 Li s - Vector 67 Occ=0.000000D+00 E= 2.379283D-01 - MO Center= 6.0D-02, -1.3D-01, 1.6D-02, r^2= 1.2D+01 + Vector 67 Occ=0.000000D+00 E= 2.430871D-01 + MO Center= 3.2D-02, -4.9D-02, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 -4.875059 4 H s 32 -4.677794 2 H s - 10 4.613869 1 Li s 98 4.602242 6 Li s - 127 -3.139458 7 Li s 73 -3.123495 5 Li s - 67 -3.060241 5 Li py 69 -3.008358 5 Li s - 102 2.929928 6 Li s 125 -2.909343 7 Li py + 32 4.674240 2 H s 52 4.644738 4 H s + 10 -3.813099 1 Li s 98 -3.793135 6 Li s + 131 3.446030 7 Li s 102 -3.403926 6 Li s + 73 3.359154 5 Li s 14 -3.233354 1 Li s + 125 2.909908 7 Li py 67 2.891153 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.515850D-01 - MO Center= -7.2D-03, -1.8D-01, -7.9D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.520531D-01 + MO Center= -8.2D-03, -2.2D-01, -2.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.964149 1 Li s 73 -9.842521 5 Li s - 131 -9.873014 7 Li s 102 9.566896 6 Li s - 69 6.927857 5 Li s 127 6.942133 7 Li s - 98 -5.596114 6 Li s 10 -5.501968 1 Li s - 65 4.674551 5 Li s 123 4.683650 7 Li s + 14 9.349069 1 Li s 131 -9.258045 7 Li s + 73 -9.167133 5 Li s 102 8.869280 6 Li s + 69 7.460258 5 Li s 127 7.467341 7 Li s + 10 -6.044592 1 Li s 98 -6.036362 6 Li s + 123 4.411293 7 Li s 65 4.384122 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.651271D-01 - MO Center= -2.0D-02, -9.4D-01, -2.5D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.670033D-01 + MO Center= -1.4D-02, -8.8D-01, -1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 35.235418 1 Li s 102 -35.328876 6 Li s - 6 -9.117871 1 Li s 94 9.150918 6 Li s - 7 -6.528132 1 Li px 95 -6.479147 6 Li px - 9 -6.439196 1 Li pz 97 -6.364199 6 Li pz - 15 3.795992 1 Li px 17 3.747013 1 Li pz + 14 33.406126 1 Li s 102 -33.496388 6 Li s + 6 -8.447457 1 Li s 94 8.467328 6 Li s + 7 -6.324201 1 Li px 95 -6.274553 6 Li px + 9 -6.235584 1 Li pz 97 -6.153743 6 Li pz + 15 3.642669 1 Li px 17 3.598859 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.735396D-01 - MO Center= -3.1D-03, 6.9D-02, -9.4D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.728767D-01 + MO Center= -7.2D-03, 6.5D-02, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.202237 5 Li s 127 7.119302 7 Li s - 10 -3.322162 1 Li s 98 -3.120322 6 Li s - 43 -2.774213 3 H s 150 -2.632194 8 H s - 33 -2.277071 2 H s 53 -2.249653 4 H s - 52 -1.669093 4 H s 32 -1.639282 2 H s + 69 7.147680 5 Li s 127 7.085227 7 Li s + 10 -3.164123 1 Li s 98 -3.033714 6 Li s + 43 -2.886524 3 H s 150 -2.728278 8 H s + 33 -2.396279 2 H s 53 -2.373025 4 H s + 14 -1.463095 1 Li s 102 -1.460608 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.758026D-01 - MO Center= 1.1D-02, 7.6D-01, 2.1D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.747297D-01 + MO Center= 1.3D-02, 8.2D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.704694 5 Li s 131 -6.734766 7 Li s - 127 -4.683404 7 Li s 69 4.558210 5 Li s - 72 1.802457 5 Li pz 128 -1.802069 7 Li px - 130 1.803414 7 Li pz 70 -1.749625 5 Li px - 53 1.516390 4 H s 32 1.485469 2 H s + 131 -6.520551 7 Li s 73 6.456516 5 Li s + 127 -4.584679 7 Li s 69 4.457751 5 Li s + 130 1.797227 7 Li pz 72 1.776834 5 Li pz + 128 -1.773943 7 Li px 70 -1.738370 5 Li px + 53 1.689894 4 H s 33 -1.671524 2 H s - Vector 72 Occ=0.000000D+00 E= 2.851378D-01 - MO Center= -2.5D-03, -5.6D-01, -6.1D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.844222D-01 + MO Center= -6.8D-03, -5.6D-01, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.088883 1 Li dxx 29 -1.087288 1 Li dzz - 112 1.086284 6 Li dxx 117 -1.086156 6 Li dzz - 70 -0.481102 5 Li px 130 0.469398 7 Li pz - 9 -0.438526 1 Li pz 7 0.435056 1 Li px - 95 -0.395697 6 Li px 97 0.393125 6 Li pz + 24 1.066152 1 Li dxx 29 -1.065503 1 Li dzz + 112 1.066322 6 Li dxx 117 -1.068690 6 Li dzz + 130 0.442541 7 Li pz 70 -0.437030 5 Li px + 9 -0.396654 1 Li pz 7 0.381213 1 Li px + 97 0.374729 6 Li pz 72 -0.360661 5 Li pz - Vector 73 Occ=0.000000D+00 E= 2.986790D-01 - MO Center= -9.5D-03, 1.5D-01, -6.2D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.989466D-01 + MO Center= -1.1D-02, 1.8D-01, -4.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.978265 1 Li s 131 -7.287393 7 Li s - 73 -7.250064 5 Li s 102 6.236532 6 Li s - 65 4.176228 5 Li s 123 4.189670 7 Li s - 96 -3.671331 6 Li py 8 -3.598165 1 Li py - 126 -3.205853 7 Li pz 66 -3.132955 5 Li px + 14 7.343756 1 Li s 131 -6.894980 7 Li s + 73 -6.826846 5 Li s 102 5.991981 6 Li s + 123 4.301549 7 Li s 65 4.274180 5 Li s + 96 -3.604126 6 Li py 8 -3.560438 1 Li py + 126 -3.424907 7 Li pz 66 -3.340964 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.122809D-01 - MO Center= 2.2D-02, 2.0D-01, 2.3D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.111171D-01 + MO Center= 1.9D-02, 2.1D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.119105 6 Li s 14 17.361190 1 Li s - 94 3.833719 6 Li s 6 -3.566949 1 Li s - 95 -3.094821 6 Li px 97 -3.035482 6 Li pz - 7 -2.984567 1 Li px 9 -2.931384 1 Li pz - 43 -2.562285 3 H s 150 2.395465 8 H s + 102 -19.224786 6 Li s 14 18.608214 1 Li s + 94 3.958362 6 Li s 6 -3.720895 1 Li s + 95 -3.307264 6 Li px 97 -3.253411 6 Li pz + 7 -3.209412 1 Li px 9 -3.164395 1 Li pz + 43 -2.788058 3 H s 150 2.682681 8 H s - Vector 75 Occ=0.000000D+00 E= 3.148257D-01 - MO Center= 6.8D-03, -3.3D-02, 1.6D-03, r^2= 1.6D+01 + Vector 75 Occ=0.000000D+00 E= 3.215854D-01 + MO Center= 5.6D-03, -4.7D-02, -5.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.980174 5 Li s 131 -13.993139 7 Li s - 67 3.514226 5 Li py 125 -3.480685 7 Li py - 97 -3.306266 6 Li pz 95 3.260660 6 Li px - 9 -3.219729 1 Li pz 7 3.170375 1 Li px - 126 -3.016145 7 Li pz 66 2.951849 5 Li px + 73 12.853775 5 Li s 131 -12.892592 7 Li s + 97 -3.238710 6 Li pz 9 -3.196825 1 Li pz + 95 3.177336 6 Li px 7 3.132275 1 Li px + 67 2.998606 5 Li py 125 -2.987481 7 Li py + 126 -2.775472 7 Li pz 66 2.757992 5 Li px - Vector 76 Occ=0.000000D+00 E= 3.304607D-01 - MO Center= -1.8D-02, -1.4D-01, -1.8D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.313886D-01 + MO Center= -1.9D-02, -9.9D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.846250 6 Li s 14 11.756649 1 Li s - 98 8.829493 6 Li s 10 -8.529585 1 Li s - 149 -3.222687 8 H s 42 2.956568 3 H s - 6 -2.167778 1 Li s 94 1.916192 6 Li s - 7 -1.776926 1 Li px 95 -1.771287 6 Li px + 102 -11.540078 6 Li s 14 11.435752 1 Li s + 98 8.252177 6 Li s 10 -8.056608 1 Li s + 149 -3.422717 8 H s 42 3.182209 3 H s + 6 -2.015652 1 Li s 94 1.775230 6 Li s + 7 -1.750491 1 Li px 95 -1.742218 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.452778D-01 - MO Center= 2.1D-02, 5.4D-01, 2.1D-02, r^2= 9.8D+00 + Vector 77 Occ=0.000000D+00 E= 3.451688D-01 + MO Center= 2.9D-02, 5.4D-01, 2.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.414204 7 Li s 69 6.379280 5 Li s - 43 -5.410523 3 H s 150 -5.127194 8 H s - 10 -4.025448 1 Li s 14 3.102635 1 Li s - 98 -3.050931 6 Li s 32 2.738556 2 H s - 52 2.743702 4 H s 131 -2.556199 7 Li s + 127 6.245439 7 Li s 69 6.163471 5 Li s + 43 -5.594009 3 H s 150 -5.341491 8 H s + 10 -3.607958 1 Li s 14 3.076992 1 Li s + 52 2.787872 4 H s 32 2.745470 2 H s + 98 -2.652095 6 Li s 131 -2.601123 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.578948D-01 - MO Center= -2.8D-02, 7.7D-01, -1.7D-02, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.575729D-01 + MO Center= -9.1D-03, 6.1D-01, 6.4D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.572561 2 H s 52 -5.570508 4 H s - 131 3.675346 7 Li s 73 -3.618866 5 Li s - 125 3.500706 7 Li py 67 -3.468514 5 Li py - 65 3.062698 5 Li s 123 -3.060635 7 Li s - 69 1.843414 5 Li s 127 -1.799730 7 Li s + 131 -6.354976 7 Li s 73 6.320936 5 Li s + 32 -5.488538 2 H s 52 5.465090 4 H s + 65 -3.630403 5 Li s 123 3.639635 7 Li s + 125 -3.519279 7 Li py 67 3.497556 5 Li py + 69 -2.917281 5 Li s 127 2.836666 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.644784D-01 - MO Center= 5.2D-02, 4.9D-01, -2.8D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.642812D-01 + MO Center= 1.3D-02, 5.8D-01, 8.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.658227 6 Li s 14 8.234131 1 Li s - 131 -8.248751 7 Li s 73 -7.947187 5 Li s - 42 4.024815 3 H s 149 3.896907 8 H s - 69 -3.236593 5 Li s 127 -3.090501 7 Li s - 67 -3.039586 5 Li py 125 -3.048917 7 Li py + 102 8.345408 6 Li s 14 8.292189 1 Li s + 73 -8.022227 5 Li s 131 -7.961326 7 Li s + 42 3.814205 3 H s 149 3.703909 8 H s + 127 -3.197218 7 Li s 69 -3.172447 5 Li s + 67 -3.062387 5 Li py 125 -3.055916 7 Li py - Vector 80 Occ=0.000000D+00 E= 3.665608D-01 - MO Center= -2.4D-01, -3.0D-01, -1.9D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.670643D-01 + MO Center= -3.0D-02, 5.9D-04, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.347150 5 Li s 131 -6.979737 7 Li s - 127 3.738584 7 Li s 69 -3.670704 5 Li s - 123 2.533782 7 Li s 65 -2.460222 5 Li s - 124 2.073665 7 Li px 68 -2.028609 5 Li pz - 13 -1.417859 1 Li pz 11 1.389143 1 Li px + 73 7.064065 5 Li s 131 -7.000388 7 Li s + 69 -3.546540 5 Li s 127 3.529993 7 Li s + 123 1.959564 7 Li s 65 -1.941488 5 Li s + 68 -1.715884 5 Li pz 124 1.700814 7 Li px + 126 -1.566886 7 Li pz 66 1.546053 5 Li px - Vector 81 Occ=0.000000D+00 E= 3.678619D-01 - MO Center= 2.2D-01, -5.2D-01, 2.3D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.708117D-01 + MO Center= 2.7D-02, -5.2D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.521523 5 Li s 131 -3.373931 7 Li s - 9 -1.911677 1 Li pz 7 1.899676 1 Li px - 126 -1.799993 7 Li pz 127 1.789955 7 Li s - 66 1.757241 5 Li px 69 -1.721922 5 Li s - 101 -1.726567 6 Li pz 99 1.689660 6 Li px + 9 -1.628156 1 Li pz 7 1.612121 1 Li px + 97 1.531885 6 Li pz 95 -1.490230 6 Li px + 101 -1.418929 6 Li pz 99 1.373127 6 Li px + 13 1.291015 1 Li pz 11 -1.279008 1 Li px + 105 1.130571 6 Li pz 103 -1.119833 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.798380D-01 - MO Center= 9.8D-02, -6.1D-01, 9.4D-02, r^2= 1.2D+01 + Vector 82 Occ=0.000000D+00 E= 3.840684D-01 + MO Center= 8.8D-02, -1.2D-01, 8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.755448 6 Li s 14 -10.996589 1 Li s - 96 -3.318325 6 Li py 8 2.923294 1 Li py - 98 -2.789037 6 Li s 103 -2.238434 6 Li px - 105 -2.194127 6 Li pz 12 -1.967844 1 Li py - 15 -1.930211 1 Li px 17 -1.889401 1 Li pz + 102 9.545961 6 Li s 73 -7.578370 5 Li s + 131 -7.545418 7 Li s 14 6.358359 1 Li s + 98 -3.628758 6 Li s 10 -2.927371 1 Li s + 94 -2.401412 6 Li s 6 -2.364497 1 Li s + 32 -2.058627 2 H s 52 -1.995412 4 H s - Vector 83 Occ=0.000000D+00 E= 3.815196D-01 - MO Center= -1.2D-01, -2.1D-01, -1.2D-01, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.855116D-01 + MO Center= -1.0D-01, -4.7D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.263471 1 Li s 131 -7.961011 7 Li s - 73 -7.920864 5 Li s 102 6.264824 6 Li s - 10 -3.658474 1 Li s 98 -3.478150 6 Li s - 33 2.899266 2 H s 53 2.885953 4 H s - 52 -2.484009 4 H s 32 -2.457276 2 H s + 14 13.328030 1 Li s 102 -11.453469 6 Li s + 8 -2.678739 1 Li py 96 2.319848 6 Li py + 15 2.160388 1 Li px 17 2.132361 1 Li pz + 103 1.967232 6 Li px 105 1.949386 6 Li pz + 12 1.889373 1 Li py 100 -1.824994 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.983672D-01 - MO Center= -4.7D-03, -5.0D-01, -2.1D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 4.023621D-01 + MO Center= -6.9D-02, -6.3D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.103803 4 H s 33 4.065806 2 H s - 42 2.149969 3 H s 6 2.121703 1 Li s - 69 -2.089019 5 Li s 127 -2.054542 7 Li s - 94 2.028327 6 Li s 149 1.913412 8 H s - 52 -1.899505 4 H s 32 -1.698717 2 H s + 33 4.605329 2 H s 53 4.392369 4 H s + 32 -2.948424 2 H s 42 2.477829 3 H s + 14 2.363633 1 Li s 127 -2.127530 7 Li s + 52 -2.089871 4 H s 69 -1.999037 5 Li s + 6 1.989042 1 Li s 149 1.767086 8 H s - Vector 85 Occ=0.000000D+00 E= 4.002374D-01 - MO Center= -2.8D-02, -4.5D-01, -1.6D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.033919D-01 + MO Center= 3.7D-02, -4.3D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.819456 2 H s 52 -7.765413 4 H s - 73 4.195097 5 Li s 131 -4.175656 7 Li s - 9 -2.347748 1 Li pz 97 -2.328755 6 Li pz - 7 2.296740 1 Li px 95 2.299387 6 Li px - 127 1.852289 7 Li s 69 -1.842114 5 Li s + 52 -7.573693 4 H s 32 7.229034 2 H s + 131 -3.645932 7 Li s 73 3.456741 5 Li s + 97 -2.458369 6 Li pz 7 2.443885 1 Li px + 9 -2.392854 1 Li pz 95 2.340802 6 Li px + 53 2.282602 4 H s 33 -1.726882 2 H s - Vector 86 Occ=0.000000D+00 E= 4.070582D-01 - MO Center= -5.5D-03, -4.7D-01, -3.8D-03, r^2= 9.8D+00 + Vector 86 Occ=0.000000D+00 E= 4.045299D-01 + MO Center= 1.7D-03, -5.9D-01, 9.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.780694 1 Li s 98 -10.658797 6 Li s - 102 -9.007962 6 Li s 14 8.648108 1 Li s - 11 2.549572 1 Li px 13 2.521021 1 Li pz - 99 2.486857 6 Li px 101 2.440464 6 Li pz - 94 -1.988686 6 Li s 8 1.887188 1 Li py + 10 10.221316 1 Li s 98 -10.234891 6 Li s + 102 -6.805970 6 Li s 14 6.207576 1 Li s + 11 2.590777 1 Li px 13 2.573886 1 Li pz + 99 2.384567 6 Li px 101 2.347849 6 Li pz + 94 -2.288209 6 Li s 8 2.228434 1 Li py - Vector 87 Occ=0.000000D+00 E= 4.187037D-01 - MO Center= 1.9D-02, 4.8D-01, 8.8D-03, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.186428D-01 + MO Center= 1.8D-02, 5.4D-01, -8.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -1.891294 7 Li px 66 1.870049 5 Li px - 68 1.875951 5 Li pz 126 -1.830191 7 Li pz - 28 -1.473784 1 Li dyz 25 1.448007 1 Li dxy - 9 -1.422513 1 Li pz 7 1.404649 1 Li px - 116 1.350467 6 Li dyz 113 -1.331852 6 Li dxy + 66 1.848666 5 Li px 68 1.829482 5 Li pz + 124 -1.834311 7 Li px 126 -1.790829 7 Li pz + 28 -1.396931 1 Li dyz 25 1.372606 1 Li dxy + 116 1.348299 6 Li dyz 113 -1.334601 6 Li dxy + 9 -1.310392 1 Li pz 97 1.312309 6 Li pz - Vector 88 Occ=0.000000D+00 E= 4.238559D-01 - MO Center= -1.4D-02, 2.4D-03, -4.5D-03, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.229774D-01 + MO Center= 1.6D-03, -1.4D-01, -5.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.543809 4 H s 33 3.523838 2 H s - 73 -2.625752 5 Li s 131 2.603082 7 Li s - 67 -2.229129 5 Li py 125 2.237408 7 Li py - 144 -1.789488 7 Li dyy 86 1.777808 5 Li dyy - 32 1.237427 2 H s 52 -1.205258 4 H s + 33 3.190225 2 H s 53 -3.175238 4 H s + 32 2.965751 2 H s 52 -2.977719 4 H s + 67 -2.412059 5 Li py 125 2.393081 7 Li py + 86 2.047904 5 Li dyy 144 -2.033920 7 Li dyy + 131 1.770248 7 Li s 73 -1.755185 5 Li s - Vector 89 Occ=0.000000D+00 E= 4.323469D-01 - MO Center= 1.4D-01, 1.1D-01, 1.4D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.287914D-01 + MO Center= 7.4D-02, 2.3D-01, 8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.759385 8 H s 42 -4.194028 3 H s - 14 3.795673 1 Li s 102 -2.600359 6 Li s - 69 2.334213 5 Li s 127 2.331038 7 Li s - 66 -2.107566 5 Li px 126 -2.087373 7 Li pz - 150 -2.074983 8 H s 124 -1.725801 7 Li px + 69 10.560150 5 Li s 127 10.606170 7 Li s + 10 -6.441931 1 Li s 98 -6.414250 6 Li s + 43 -5.680981 3 H s 150 -5.601739 8 H s + 14 3.146649 1 Li s 131 -2.843771 7 Li s + 73 -2.821420 5 Li s 65 2.465327 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.344687D-01 - MO Center= -1.2D-01, 2.6D-01, -1.2D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.314669D-01 + MO Center= -8.4D-02, 2.5D-02, -6.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.973512 5 Li s 127 10.991290 7 Li s - 98 -6.746200 6 Li s 10 -6.687005 1 Li s - 43 -5.808611 3 H s 150 -5.273886 8 H s - 130 -2.386187 7 Li pz 70 -2.336906 5 Li px - 65 2.264393 5 Li s 123 2.272063 7 Li s + 149 -4.463357 8 H s 42 4.409474 3 H s + 102 2.729375 6 Li s 14 -2.508470 1 Li s + 124 1.999952 7 Li px 68 1.944498 5 Li pz + 66 1.762548 5 Li px 126 1.766438 7 Li pz + 10 -1.375179 1 Li s 146 -1.204508 7 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.554106D-01 - MO Center= -4.1D-02, -5.0D-01, -4.8D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.541624D-01 + MO Center= -3.0D-02, -5.5D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.505212 1 Li pz 7 3.424749 1 Li px - 97 3.396152 6 Li pz 95 -3.301354 6 Li px - 25 2.177770 1 Li dxy 116 2.176182 6 Li dyz - 28 -2.155229 1 Li dyz 113 -2.143596 6 Li dxy - 24 1.711590 1 Li dxx 29 -1.709134 1 Li dzz + 9 -3.416014 1 Li pz 7 3.377919 1 Li px + 97 3.358379 6 Li pz 95 -3.312596 6 Li px + 116 2.190651 6 Li dyz 28 -2.128912 1 Li dyz + 113 -2.134039 6 Li dxy 25 2.098300 1 Li dxy + 29 -1.674592 1 Li dzz 142 1.682271 7 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.564287D-01 - MO Center= -1.9D-02, -8.2D-02, -1.7D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.580311D-01 + MO Center= -4.1D-03, -1.1D-02, -8.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.210846 3 H s 10 -2.913863 1 Li s - 149 2.903186 8 H s 69 2.777430 5 Li s - 127 2.786453 7 Li s 98 -2.737989 6 Li s - 102 2.692702 6 Li s 131 -2.649760 7 Li s - 73 -2.621536 5 Li s 14 2.556173 1 Li s + 42 3.458903 3 H s 149 3.221136 8 H s + 14 2.857229 1 Li s 73 -2.871326 5 Li s + 102 2.849681 6 Li s 131 -2.830256 7 Li s + 10 -2.708363 1 Li s 98 -2.647196 6 Li s + 69 2.232738 5 Li s 127 2.222673 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.732476D-01 - MO Center= 3.4D-02, -3.1D-01, 2.3D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.705870D-01 + MO Center= 1.1D-02, -3.3D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.341193 7 Li s 73 4.280867 5 Li s - 125 3.070066 7 Li py 67 -3.051122 5 Li py - 127 2.920804 7 Li s 69 -2.874296 5 Li s - 97 2.218631 6 Li pz 95 -2.193224 6 Li px - 53 2.114888 4 H s 116 2.092226 6 Li dyz + 131 -4.454120 7 Li s 73 4.423803 5 Li s + 67 -3.002625 5 Li py 125 2.985260 7 Li py + 69 -2.767954 5 Li s 127 2.778426 7 Li s + 53 2.098803 4 H s 33 -2.087545 2 H s + 86 2.031254 5 Li dyy 144 -2.022121 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.758064D-01 - MO Center= -3.1D-02, -3.3D-01, -1.2D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.760983D-01 + MO Center= -2.1D-02, -3.1D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.141457 2 H s 42 4.135381 3 H s - 52 4.112698 4 H s 149 3.959090 8 H s - 33 -3.793413 2 H s 53 -3.751120 4 H s - 102 -2.651042 6 Li s 73 2.461940 5 Li s - 131 2.385664 7 Li s 14 -2.372421 1 Li s + 42 4.327285 3 H s 32 4.202062 2 H s + 52 4.195238 4 H s 149 4.111359 8 H s + 33 -3.736274 2 H s 53 -3.719732 4 H s + 102 -2.274343 6 Li s 125 -2.095877 7 Li py + 10 2.085197 1 Li s 67 -2.075614 5 Li py - Vector 95 Occ=0.000000D+00 E= 4.824056D-01 - MO Center= 5.2D-03, 4.1D-02, 6.5D-03, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.803146D-01 + MO Center= 4.5D-04, -3.3D-02, 2.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.180093 6 Li py 8 4.086545 1 Li py - 43 3.944000 3 H s 150 -3.663283 8 H s - 14 -3.174708 1 Li s 102 3.115233 6 Li s - 98 3.080055 6 Li s 10 -2.559508 1 Li s - 115 -2.510548 6 Li dyy 27 2.337626 1 Li dyy + 96 -3.985396 6 Li py 8 3.950242 1 Li py + 43 3.897027 3 H s 150 -3.672609 8 H s + 98 3.039720 6 Li s 14 -2.917165 1 Li s + 102 2.839552 6 Li s 10 -2.642799 1 Li s + 115 -2.454868 6 Li dyy 27 2.295294 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.409533D-01 - MO Center= 2.7D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+01 + Vector 96 Occ=0.000000D+00 E= 5.415036D-01 + MO Center= 2.3D-01, 1.9D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.035639 1 Li s 94 -4.796317 6 Li s - 73 -4.699526 5 Li s 131 -4.714808 7 Li s - 102 4.378297 6 Li s 8 -3.990083 1 Li py - 95 3.945713 6 Li px 97 3.864509 6 Li pz - 42 -3.830362 3 H s 150 -3.743097 8 H s + 94 5.123242 6 Li s 42 4.882413 3 H s + 95 -4.490602 6 Li px 97 -4.410199 6 Li pz + 150 4.130131 8 H s 102 -3.910901 6 Li s + 149 -3.655463 8 H s 6 -3.558731 1 Li s + 114 2.934853 6 Li dxz 73 2.764214 5 Li s + + Vector 97 Occ=0.000000D+00 E= 5.425044D-01 + MO Center= -2.1D-01, 2.4D-01, -2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.588779 1 Li s 73 -5.327282 5 Li s + 131 -5.347111 7 Li s 102 5.046092 6 Li s + 96 -4.118007 6 Li py 68 3.894115 5 Li pz + 124 3.859571 7 Li px 43 -3.753363 3 H s + 6 -3.649295 1 Li s 7 -3.627538 1 Li px + + Vector 98 Occ=0.000000D+00 E= 6.059388D-01 + MO Center= -1.8D-02, -3.7D-01, -1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 25.295328 1 Li s 102 -24.880685 6 Li s + 7 -6.188127 1 Li px 9 -6.101172 1 Li pz + 95 -5.953159 6 Li px 97 -5.839801 6 Li pz + 6 -5.692084 1 Li s 94 5.624332 6 Li s + 98 -3.292952 6 Li s 10 3.236783 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.401651D-01 + MO Center= 6.9D-03, 4.7D-01, 8.9D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -12.188877 7 Li s 73 12.057831 5 Li s + 126 -4.158930 7 Li pz 66 4.038053 5 Li px + 68 -3.960732 5 Li pz 124 3.940115 7 Li px + 67 3.835310 5 Li py 125 -3.814757 7 Li py + 143 -2.811295 7 Li dxz 85 2.777348 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.582260D-01 + MO Center= 1.5D-02, 2.0D-01, 1.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.150756 6 Li s 73 -6.669593 5 Li s + 131 -6.538179 7 Li s 14 6.405437 1 Li s + 65 4.329309 5 Li s 123 4.345763 7 Li s + 42 -3.139030 3 H s 149 -3.082123 8 H s + 96 -2.861138 6 Li py 32 2.772420 2 H s + + Vector 101 Occ=0.000000D+00 E= 8.362143D-01 + MO Center= 2.6D-02, 7.0D-01, 1.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.802401 4 H s 32 2.784367 2 H s + 67 -2.104537 5 Li py 125 2.094137 7 Li py + 73 -1.640368 5 Li s 131 1.631030 7 Li s + 86 1.542497 5 Li dyy 144 -1.532183 7 Li dyy + 145 -1.309845 7 Li dyz 84 1.279198 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.563993D-01 + MO Center= -6.3D-03, -6.6D-01, -9.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.136588 2 H s 52 -4.133874 4 H s + 67 -0.969726 5 Li py 125 0.969322 7 Li py + 69 0.902423 5 Li s 127 -0.894825 7 Li s + 112 -0.843268 6 Li dxx 117 0.844539 6 Li dzz + 24 0.825309 1 Li dxx 29 -0.822374 1 Li dzz + + Vector 103 Occ=0.000000D+00 E= 8.618984D-01 + MO Center= -6.9D-02, -6.6D-01, 5.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.734234 6 Li s 10 2.696551 1 Li s + 98 -2.649650 6 Li s 14 -2.536726 1 Li s + 94 1.452428 6 Li s 150 1.407211 8 H s + 43 -1.353486 3 H s 115 -1.261093 6 Li dyy + 6 -1.217996 1 Li s 27 1.156958 1 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.622088D-01 + MO Center= 5.4D-02, -8.0D-02, -7.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.089143 6 Li px 97 1.088316 6 Li pz + 9 -1.063378 1 Li pz 7 1.022083 1 Li px + 29 -0.839195 1 Li dzz 112 0.829895 6 Li dxx + 24 0.820310 1 Li dxx 117 -0.767511 6 Li dzz + 113 -0.636678 6 Li dxy 116 0.615990 6 Li dyz + + Vector 105 Occ=0.000000D+00 E= 8.675687D-01 + MO Center= -6.5D-03, 2.7D-02, -2.6D-04, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.101656 1 Li s 69 -3.072035 5 Li s + 127 -3.087261 7 Li s 94 2.980938 6 Li s + 42 2.628986 3 H s 149 2.463220 8 H s + 102 2.251370 6 Li s 98 1.969100 6 Li s + 73 -1.872270 5 Li s 131 -1.875321 7 Li s + + Vector 106 Occ=0.000000D+00 E= 9.152076D-01 + MO Center= 7.9D-03, 4.0D-01, 9.9D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.743142 1 Li pz 24 0.743269 1 Li dxx + 29 -0.744590 1 Li dzz 7 0.733900 1 Li px + 112 0.723938 6 Li dxx 117 -0.726820 6 Li dzz + 97 0.698849 6 Li pz 95 -0.684577 6 Li px + 49 0.588936 3 H pz 156 -0.588214 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.557486D-01 + MO Center= 1.7D-02, 8.4D-01, 2.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.847113 6 Li s 73 -2.607288 5 Li s + 131 -2.609573 7 Li s 14 2.445134 1 Li s + 43 -1.913788 3 H s 150 -1.847005 8 H s + 149 1.672919 8 H s 6 1.474439 1 Li s + 42 1.463029 3 H s 94 1.377738 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.755435D-01 + MO Center= -1.6D-03, -6.7D-02, -5.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.993861 4 H s 32 3.972183 2 H s + 65 2.035369 5 Li s 123 -2.040440 7 Li s + 53 1.564741 4 H s 33 -1.546378 2 H s + 85 -1.253202 5 Li dxz 143 1.256182 7 Li dxz + 67 -1.084800 5 Li py 125 1.064978 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.870116D-01 + MO Center= -7.4D-03, -4.9D-01, -1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.789497 1 Li s 94 2.674730 6 Li s + 69 -2.566419 5 Li s 127 -2.566870 7 Li s + 33 1.563967 2 H s 53 1.566608 4 H s + 115 -1.172591 6 Li dyy 27 -1.084172 1 Li dyy + 98 0.928061 6 Li s 43 0.894223 3 H s + + Vector 110 Occ=0.000000D+00 E= 1.020106D+00 + MO Center= 2.1D-02, 1.0D+00, 2.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.207333 1 Li s 102 -15.197224 6 Li s + 42 3.366483 3 H s 149 -3.222882 8 H s + 7 -2.253082 1 Li px 9 -2.223894 1 Li pz + 95 -2.190376 6 Li px 96 2.197968 6 Li py + 97 -2.143286 6 Li pz 8 -1.962630 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.083673D+00 + MO Center= -1.0D-02, -4.7D-01, -1.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.002713 5 Li s 123 2.999567 7 Li s + 83 -1.105047 5 Li dxx 108 -1.106483 6 Li dxz + 146 -1.104509 7 Li dzz 20 -1.091599 1 Li dxz + 88 -1.075983 5 Li dzz 141 -1.080461 7 Li dxx + 32 -1.021121 2 H s 52 -1.022054 4 H s + + Vector 112 Occ=0.000000D+00 E= 1.094678D+00 + MO Center= -5.6D-03, -1.8D-01, -6.9D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -3.770908 5 Li s 123 -3.770544 7 Li s + 32 3.711229 2 H s 52 3.705338 4 H s + 149 2.198112 8 H s 42 2.180272 3 H s + 127 2.017549 7 Li s 69 2.006308 5 Li s + 10 -1.547473 1 Li s 98 -1.515576 6 Li s + + Vector 113 Occ=0.000000D+00 E= 1.150889D+00 + MO Center= -8.9D-02, -3.6D-01, 8.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.741059 1 Li dyz 107 -0.718724 6 Li dxy + 19 0.707901 1 Li dxy 110 0.710931 6 Li dyz + 136 -0.644856 7 Li dxy 139 -0.611851 7 Li dyz + 28 0.559390 1 Li dyz 113 0.554783 6 Li dxy + 81 0.522780 5 Li dyz 116 -0.516140 6 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.152205D+00 + MO Center= 9.4D-02, 2.4D-01, -8.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.555464 6 Li s 14 5.458979 1 Li s + 6 2.579597 1 Li s 94 -2.457611 6 Li s + 10 2.121470 1 Li s 98 -2.039147 6 Li s + 41 1.307072 3 H s 148 -1.292980 8 H s + 27 -1.220315 1 Li dyy 115 1.204796 6 Li dyy + + Vector 115 Occ=0.000000D+00 E= 1.176828D+00 + MO Center= 4.2D-02, 2.9D-02, 1.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.794058 1 Li s 94 3.674216 6 Li s + 14 -3.222753 1 Li s 73 3.036196 5 Li s + 131 2.940739 7 Li s 102 -2.825643 6 Li s + 98 2.569583 6 Li s 10 2.301230 1 Li s + 33 -1.410558 2 H s 67 1.392752 5 Li py + + Vector 116 Occ=0.000000D+00 E= 1.183289D+00 + MO Center= -2.1D-02, 4.7D-02, -7.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.110701 7 Li s 65 5.052167 5 Li s + 127 -2.401706 7 Li s 69 2.347753 5 Li s + 131 2.153351 7 Li s 73 -2.021946 5 Li s + 141 1.527530 7 Li dxx 88 -1.504359 5 Li dzz + 83 -1.494807 5 Li dxx 146 1.491167 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.186440D+00 + MO Center= -1.5D-02, 7.6D-01, -1.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.974396 8 H s 41 1.924280 3 H s + 102 1.649126 6 Li s 10 -1.423822 1 Li s + 43 1.239002 3 H s 150 -1.216675 8 H s + 42 1.155256 3 H s 94 -1.037781 6 Li s + 98 0.986509 6 Li s 149 -0.940417 8 H s + + Vector 118 Occ=0.000000D+00 E= 1.213445D+00 + MO Center= 9.9D-04, 4.1D-01, 5.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.948012 7 Li s 73 1.922743 5 Li s + 53 -1.464012 4 H s 126 -1.468962 7 Li pz + 33 1.455908 2 H s 66 1.434769 5 Li px + 68 -1.432506 5 Li pz 124 1.413857 7 Li px + 143 -1.237189 7 Li dxz 85 1.227161 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.228942D+00 + MO Center= 7.9D-03, -1.6D-01, 7.3D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.149884 6 Li pz 116 1.133220 6 Li dyz + 7 1.121659 1 Li px 9 -1.108021 1 Li pz + 95 -1.108610 6 Li px 113 -1.087287 6 Li dxy + 25 1.063289 1 Li dxy 28 -1.043200 1 Li dyz + 142 0.893698 7 Li dxy 87 -0.880336 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.240308D+00 + MO Center= -1.1D-02, -9.3D-01, -1.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.273013 6 Li s 6 4.204490 1 Li s + 102 3.633863 6 Li s 14 -3.591941 1 Li s + 10 3.495471 1 Li s 98 -3.465284 6 Li s + 96 -1.546785 6 Li py 8 1.446630 1 Li py + 113 1.343374 6 Li dxy 25 1.301887 1 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.250848D+00 + MO Center= 1.7D-02, 7.2D-01, 2.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.865147 5 Li s 127 5.877371 7 Li s + 43 -3.518849 3 H s 98 -3.441028 6 Li s + 65 3.398782 5 Li s 123 3.406151 7 Li s + 150 -3.406005 8 H s 10 -3.350241 1 Li s + 14 2.792639 1 Li s 73 -2.748016 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.313033D+00 + MO Center= -2.7D-02, -4.1D-01, -1.2D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.213183 6 Li s 14 3.148136 1 Li s + 94 1.961846 6 Li s 6 -1.909065 1 Li s + 96 0.985489 6 Li py 8 -0.950650 1 Li py + 10 -0.809587 1 Li s 98 0.786994 6 Li s + 9 -0.613069 1 Li pz 21 0.613545 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.316232D+00 + MO Center= 2.8D-03, -4.4D-01, 1.5D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.801476 2 H s 53 2.797198 4 H s + 32 -2.293889 2 H s 52 -2.292496 4 H s + 14 1.593661 1 Li s 131 -1.470915 7 Li s + 73 -1.451590 5 Li s 102 1.289436 6 Li s + 94 1.077099 6 Li s 6 0.989764 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.329327D+00 + MO Center= 8.6D-03, -5.0D-01, -6.4D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.620535 1 Li dxx 23 -0.612253 1 Li dzz + 106 0.610421 6 Li dxx 111 -0.612945 6 Li dzz + 57 0.444388 4 H px 37 -0.437872 2 H px + 59 0.428247 4 H pz 39 -0.424924 2 H pz + 77 0.364320 5 Li dxx 140 -0.355166 7 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.339015D+00 + MO Center= -7.4D-03, -7.0D-02, -1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.478896 5 Li s 123 -1.465772 7 Li s + 69 -0.888347 5 Li s 127 0.888977 7 Li s + 33 -0.806083 2 H s 53 0.791362 4 H s + 79 -0.789126 5 Li dxz 137 0.792925 7 Li dxz + 22 -0.654790 1 Li dyz 19 0.642189 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.361972D+00 + MO Center= -1.1D-02, 9.0D-02, 3.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.777307 6 Li s 123 -1.762022 7 Li s + 65 -1.745692 5 Li s 6 1.674350 1 Li s + 14 -1.503021 1 Li s 131 1.382386 7 Li s + 73 1.365169 5 Li s 102 -1.286800 6 Li s + 52 -0.861192 4 H s 32 -0.856666 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.370625D+00 + MO Center= -1.6D-02, -1.0D+00, -2.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.843683 1 Li s 94 -6.782812 6 Li s + 115 2.282883 6 Li dyy 27 -2.258694 1 Li dyy + 98 -1.969369 6 Li s 10 1.914740 1 Li s + 114 -1.697853 6 Li dxz 26 1.657683 1 Li dxz + 29 -1.407942 1 Li dzz 24 -1.381562 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.392168D+00 + MO Center= 1.8D-02, 6.7D-01, 2.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.624705 3 H pz 156 0.623891 8 H pz + 47 0.618799 3 H px 154 -0.609815 8 H px + 135 -0.549515 7 Li dxx 82 0.544134 5 Li dzz + 77 -0.511424 5 Li dxx 140 0.509117 7 Li dzz + 78 0.432733 5 Li dxy 139 -0.433686 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.452066D+00 + MO Center= -1.8D-02, -7.4D-01, -2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.607399 7 Li s 73 4.576827 5 Li s + 123 -2.782104 7 Li s 65 2.747694 5 Li s + 33 -1.514332 2 H s 53 1.513698 4 H s + 144 1.509177 7 Li dyy 86 -1.498956 5 Li dyy + 146 1.421841 7 Li dzz 83 -1.391273 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.470143D+00 + MO Center= -1.2D-02, -2.8D-01, -1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.348432 6 Li s 6 3.300308 1 Li s + 65 2.429139 5 Li s 123 2.377134 7 Li s + 69 -2.324977 5 Li s 127 -2.319202 7 Li s + 14 -2.120943 1 Li s 73 2.077513 5 Li s + 102 -2.081844 6 Li s 131 2.014644 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.515361D+00 + MO Center= 7.6D-03, 7.2D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.852255 5 Li s 131 -1.842962 7 Li s + 65 0.971018 5 Li s 123 -0.957583 7 Li s + 139 -0.827494 7 Li dyz 78 0.797995 5 Li dxy + 81 -0.776172 5 Li dyz 136 0.776986 7 Li dxy + 86 -0.658504 5 Li dyy 144 0.649736 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.562006D+00 + MO Center= 3.6D-02, 1.1D+00, 4.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.389465 3 H s 148 -5.385398 8 H s + 102 3.305700 6 Li s 14 -3.222206 1 Li s + 154 2.668830 8 H px 47 2.653161 3 H px + 156 2.623554 8 H pz 49 2.609168 3 H pz + 43 -2.509705 3 H s 150 2.417323 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.601856D+00 + MO Center= -4.2D-03, 8.7D-02, -7.3D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.639028 5 Li s 123 12.613525 7 Li s + 6 12.050456 1 Li s 94 11.910428 6 Li s + 86 -4.721432 5 Li dyy 144 -4.713360 7 Li dyy + 88 -4.576859 5 Li dzz 83 -4.546637 5 Li dxx + 141 -4.556305 7 Li dxx 146 -4.551943 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.652160D+00 + MO Center= 1.7D-02, 8.0D-01, 1.1D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.602546 5 Li s 123 -16.554993 7 Li s + 86 -6.593031 5 Li dyy 144 6.565809 7 Li dyy + 83 -6.321758 5 Li dxx 88 -6.304269 5 Li dzz + 146 6.318837 7 Li dzz 141 6.272186 7 Li dxx + 61 -3.118118 5 Li s 119 3.107811 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.708994D+00 + MO Center= -8.2D-03, -3.8D-01, 2.6D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 13.607497 6 Li s 6 13.508422 1 Li s + 123 -9.090717 7 Li s 65 -8.981373 5 Li s + 115 -5.713909 6 Li dyy 27 -5.600936 1 Li dyy + 24 -5.375116 1 Li dxx 29 -5.380707 1 Li dzz + 112 -5.391843 6 Li dxx 117 -5.387960 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.733104D+00 + MO Center= -2.2D-02, -1.1D+00, -2.7D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.696905 1 Li s 102 -15.693986 6 Li s + 6 13.674215 1 Li s 94 -13.656189 6 Li s + 24 -6.576197 1 Li dxx 29 -6.555520 1 Li dzz + 112 6.546545 6 Li dxx 117 6.520458 6 Li dzz + 27 -5.975236 1 Li dyy 115 6.003507 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.442437D+00 + MO Center= -3.5D-03, -6.3D-01, -2.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.474250 4 H s 32 2.442981 2 H s + 51 -2.005748 4 H s 31 -1.985670 2 H s + 102 -1.912054 6 Li s 131 1.866330 7 Li s + 14 -1.828831 1 Li s 73 1.836302 5 Li s + 53 -1.535428 4 H s 33 -1.522811 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.489963D+00 + MO Center= -2.5D-02, -8.3D-01, -1.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.976365 2 H s 52 -2.954461 4 H s + 31 -2.114079 2 H s 51 2.094120 4 H s + 73 1.987484 5 Li s 131 -1.977553 7 Li s + 33 -1.322132 2 H s 53 1.305668 4 H s + 30 1.170600 2 H s 50 -1.159356 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.633407D+00 + MO Center= 9.0D-02, 1.2D+00, 9.5D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.450217 8 H s 148 -2.111888 8 H s + 42 1.597674 3 H s 102 -1.398024 6 Li s + 6 -1.336429 1 Li s 147 1.220142 8 H s + 150 -1.118837 8 H s 69 1.043846 5 Li s + 127 1.046021 7 Li s 131 1.019073 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.644606D+00 + MO Center= -2.6D-02, 1.4D+00, -1.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.349680 3 H s 148 -3.854411 8 H s + 42 -2.972123 3 H s 149 2.229581 8 H s + 94 2.070215 6 Li s 14 1.920803 1 Li s + 43 1.693091 3 H s 6 -1.675393 1 Li s + 102 -1.486630 6 Li s 150 -1.415269 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.478641D+00 + MO Center= -9.8D-03, -8.9D-01, -2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.783278 6 Li s 14 1.759518 1 Li s + 6 -1.581133 1 Li s 94 1.573981 6 Li s + 98 -1.130307 6 Li s 10 1.111569 1 Li s + 54 0.659679 4 H px 34 0.655642 2 H px + 56 0.650266 4 H pz 36 0.643727 2 H pz + + Vector 142 Occ=0.000000D+00 E= 3.492166D+00 + MO Center= -2.6D-02, -9.0D-01, -1.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.669132 2 H px 54 -0.656376 4 H px + 36 0.650538 2 H pz 56 -0.653351 4 H pz + 97 0.646025 6 Li pz 9 -0.635720 1 Li pz + 95 -0.637724 6 Li px 7 0.622752 1 Li px + 37 -0.594135 2 H px 57 0.582233 4 H px + + Vector 143 Occ=0.000000D+00 E= 3.511849D+00 + MO Center= -1.9D-02, -9.2D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.287925 5 Li s 123 -1.290493 7 Li s + 73 -0.961874 5 Li s 131 0.965797 7 Li s + 35 -0.778484 2 H py 55 0.781950 4 H py + 38 0.742982 2 H py 58 -0.746176 4 H py + 67 -0.534883 5 Li py 125 0.533732 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.536462D+00 + MO Center= -1.6D-02, -8.9D-01, -2.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.140533 5 Li s 69 -1.132873 5 Li s + 123 1.135932 7 Li s 127 -1.136115 7 Li s + 10 0.961249 1 Li s 98 0.950849 6 Li s + 55 0.863922 4 H py 35 0.858749 2 H py + 58 -0.831823 4 H py 38 -0.826917 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.602656D+00 + MO Center= 1.5D-02, -8.6D-01, -5.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.850610 4 H s 32 1.770292 2 H s + 65 1.444947 5 Li s 123 -1.437503 7 Li s + 53 0.579384 4 H s 56 0.578573 4 H pz + 33 -0.563533 2 H s 54 -0.548012 4 H px + 34 -0.544009 2 H px 36 0.527858 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.609589D+00 + MO Center= -9.1D-03, 8.7D-01, 5.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.954490 5 Li s 127 1.958999 7 Li s + 14 1.806493 1 Li s 73 -1.723658 5 Li s + 131 -1.731336 7 Li s 102 1.638398 6 Li s + 43 -1.362923 3 H s 150 -1.285955 8 H s + 6 -1.222557 1 Li s 94 -1.223664 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.724346D+00 + MO Center= -1.6D-03, -1.3D-01, 9.1D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.607071 2 H s 52 1.605724 4 H s + 33 -0.770668 2 H s 53 -0.769595 4 H s + 41 0.729901 3 H s 148 0.724280 8 H s + 94 -0.710437 6 Li s 6 -0.684664 1 Li s + 42 -0.606076 3 H s 149 -0.608020 8 H s + + Vector 148 Occ=0.000000D+00 E= 4.165498D+00 + MO Center= 5.5D-02, 1.5D+00, 5.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.878341 5 Li s 123 -1.847272 7 Li s + 153 -0.661757 8 H pz 151 0.649246 8 H px + 131 0.633539 7 Li s 46 -0.627752 3 H pz + 44 0.618294 3 H px 73 -0.619456 5 Li s + 156 0.568170 8 H pz 154 -0.556548 8 H px + + Vector 149 Occ=0.000000D+00 E= 4.189083D+00 + MO Center= 4.4D-02, 1.2D+00, 5.3D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.781688 8 H s 42 1.722837 3 H s + 6 1.399008 1 Li s 32 1.219479 2 H s + 52 1.213322 4 H s 102 1.174452 6 Li s + 94 1.162262 6 Li s 127 1.146672 7 Li s + 69 1.137165 5 Li s 123 -1.073230 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.197643D+00 + MO Center= 2.0D-02, 1.4D+00, 2.7D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.327083 1 Li s 102 -4.336074 6 Li s + 94 1.707549 6 Li s 6 -1.463309 1 Li s + 42 1.098874 3 H s 45 0.954125 3 H py + 149 -0.957130 8 H s 48 -0.897026 3 H py + 152 -0.900719 8 H py 155 0.831138 8 H py + + Vector 151 Occ=0.000000D+00 E= 4.211859D+00 + MO Center= 2.1D-02, 1.5D+00, 2.8D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.686195 3 H pz 44 0.675688 3 H px + 49 0.666251 3 H pz 47 -0.653414 3 H px + 153 0.652588 8 H pz 151 -0.642393 8 H px + 156 -0.632584 8 H pz 154 0.625841 8 H px + 124 0.152891 7 Li px 68 -0.149656 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.309300D+00 + MO Center= 1.4D-02, 1.1D-01, 1.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.333973 5 Li s 123 2.344317 7 Li s + 94 -1.374613 6 Li s 6 -1.273546 1 Li s + 60 -0.794829 5 Li s 118 -0.797887 7 Li s + 89 0.757672 6 Li s 1 0.725155 1 Li s + 90 -0.719569 6 Li s 2 -0.690926 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.345936D+00 + MO Center= -4.6D-02, -1.1D+00, -5.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.306704 1 Li s 94 -3.243901 6 Li s + 14 -1.963136 1 Li s 102 1.925867 6 Li s + 1 -1.180833 1 Li s 89 1.147968 6 Li s + 98 1.145436 6 Li s 10 -1.125336 1 Li s + 2 1.078849 1 Li s 90 -1.049646 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.355815D+00 + MO Center= 1.6D-02, 9.3D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.562741 5 Li s 123 -2.560822 7 Li s + 60 -1.120400 5 Li s 118 1.120586 7 Li s + 61 1.018286 5 Li s 119 -1.019065 7 Li s + 80 -0.651528 5 Li dyy 82 -0.653863 5 Li dzz + 138 0.651566 7 Li dyy 77 -0.647925 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.406385D+00 + MO Center= 5.5D-03, -2.7D-01, 4.0D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.287200 1 Li s 94 2.296402 6 Li s + 65 2.165920 5 Li s 123 2.173112 7 Li s + 89 -0.869338 6 Li s 1 -0.850185 1 Li s + 60 -0.743706 5 Li s 118 -0.743516 7 Li s + 90 0.706000 6 Li s 2 0.685152 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.596278D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.940441 6 Li s 14 1.899042 1 Li s + 41 -1.624182 3 H s 148 1.625620 8 H s + 42 -1.327475 3 H s 149 1.330702 8 H s + 47 -1.059105 3 H px 154 -1.062357 8 H px + 49 -1.041316 3 H pz 156 -1.044964 8 H pz alpha - beta orbital overlaps @@ -15459,98 +25287,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.998 0.998 0.999 0.999 0.999 0.999 1.000 0.952 0.894 0.989 + overlap 0.997 0.997 1.000 1.000 0.999 0.999 1.000 0.954 0.931 0.989 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.940 0.920 0.985 0.938 0.944 0.976 0.922 0.988 0.840 0.973 + beta 10 12 13 14 15 16 17 18 19 20 + overlap 0.982 0.985 0.923 0.936 0.938 0.976 0.921 0.986 0.859 0.977 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 22 23 21 25 27 26 28 29 34 - overlap 0.821 0.803 0.963 0.969 0.927 0.904 0.945 0.985 0.956 0.814 + beta 21 24 23 22 25 27 26 28 29 35 + overlap 0.835 0.841 0.965 0.986 0.922 0.904 0.942 0.983 0.953 0.770 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 36 39 33 35 33 38 40 - overlap 0.898 0.928 0.889 0.920 0.919 0.697 0.899 0.696 0.922 0.870 + beta 30 31 32 37 39 36 34 33 38 40 + overlap 0.815 0.871 0.924 0.916 0.910 0.647 0.923 0.758 0.919 0.869 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 44 45 43 46 47 48 50 50 - overlap 0.951 0.988 0.976 0.894 0.957 0.978 0.922 0.922 0.792 0.589 + beta 41 42 43 45 44 46 47 48 50 51 + overlap 0.958 0.987 0.980 0.895 0.950 0.982 0.902 0.909 0.848 0.978 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 49 53 52 57 55 56 58 59 60 - overlap 0.976 0.957 0.711 0.721 0.687 0.966 0.982 0.992 0.982 0.991 + beta 57 49 52 53 57 55 56 58 59 60 + overlap 0.578 0.962 0.896 0.811 0.640 0.960 0.975 0.990 0.982 0.990 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 64 65 63 67 66 68 69 70 - overlap 0.996 0.993 0.953 0.989 0.956 0.974 0.992 0.972 0.995 0.985 + beta 61 62 65 64 63 66 67 68 69 70 + overlap 0.996 0.993 0.985 0.982 0.991 0.995 0.949 0.945 0.995 0.987 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 76 75 77 78 81 79 - overlap 0.989 0.996 0.987 0.970 0.970 0.999 0.993 0.995 0.865 0.868 + overlap 0.989 0.996 0.985 0.976 0.979 0.999 0.994 0.992 0.971 0.991 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 80 83 84 86 85 87 89 88 90 - overlap 0.830 0.869 0.976 0.984 0.944 0.995 0.988 0.911 0.995 0.973 + beta 80 83 82 86 84 85 87 90 88 89 + overlap 0.978 0.946 0.984 0.893 0.948 0.984 0.979 0.929 0.996 0.979 alpha 91 92 93 94 95 96 97 98 99 100 - beta 95 92 91 93 94 97 96 98 99 100 - overlap 0.755 0.969 0.996 0.998 0.993 0.586 0.745 0.937 0.998 0.985 + beta 92 95 91 93 94 96 97 98 99 100 + overlap 0.836 0.685 0.988 0.997 0.993 0.702 0.870 0.926 0.998 0.985 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 104 105 102 103 106 107 110 108 109 - overlap 0.937 0.925 0.936 0.918 0.872 0.932 0.935 0.983 0.990 0.989 + beta 101 104 105 103 102 106 107 108 110 109 + overlap 0.960 0.922 0.953 0.992 0.967 0.924 0.955 0.990 0.979 0.985 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 114 113 117 115 116 118 119 120 - overlap 0.780 0.777 0.916 0.999 0.911 0.981 0.989 0.989 0.999 0.994 + overlap 0.758 0.759 0.874 0.996 0.870 0.979 0.993 0.920 0.926 0.995 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 128 127 132 129 - overlap 0.990 0.985 0.984 0.997 0.996 0.991 0.985 0.916 0.897 0.999 + beta 121 122 123 124 125 126 127 128 132 129 + overlap 0.988 0.989 0.996 0.976 0.997 0.835 0.819 0.977 0.950 1.000 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 139 137 140 138 - overlap 0.997 0.996 0.999 1.000 0.999 0.992 0.976 0.913 0.888 1.000 + beta 130 131 133 134 135 136 140 137 138 139 + overlap 0.997 0.996 0.999 1.000 0.999 0.991 0.964 0.873 1.000 0.849 alpha 141 142 143 144 145 146 147 148 149 150 - beta 145 141 142 143 144 147 146 148 150 149 - overlap 0.951 0.999 1.000 1.000 0.917 0.749 0.924 0.906 0.998 0.995 + beta 146 141 142 143 144 147 145 148 151 150 + overlap 0.881 0.999 1.000 1.000 0.928 0.695 0.960 0.938 0.999 0.994 alpha 151 152 153 154 155 156 - beta 151 152 153 154 155 156 - overlap 0.776 0.965 0.949 0.984 0.997 0.944 + beta 149 152 153 154 155 156 + overlap 0.764 0.958 0.988 0.978 0.999 0.986 -------------------------- Expectation value of S2: -------------------------- - = 0.7536 (Exact = 0.7500) + = 0.7537 (Exact = 0.7500) center of mass -------------- - x = -0.00315863 y = -0.15437105 z = -0.00417100 + x = -0.00320193 y = -0.13365707 z = -0.00406010 moments of inertia (a.u.) ------------------ - 251.873330038239 -1.371798272560 46.798828958391 - -1.371798272560 259.124616144169 -1.014226301316 - 46.798828958391 -1.014226301316 250.497138328685 + 256.287263308086 -1.237222483685 47.287056478679 + -1.237222483685 264.995387690267 -0.763759239089 + 47.287056478679 -0.763759239089 254.547968548278 Multipole analysis of the density --------------------------------- @@ -15559,18 +25387,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.001166 -0.021771 0.023277 -0.002671 - 1 0 1 0 0.207233 -0.463787 1.428476 -0.757456 - 1 0 0 1 -0.003136 -0.024480 0.029541 -0.008196 + 1 1 0 0 0.003073 -0.014865 0.021072 -0.003134 + 1 0 1 0 0.321721 -0.497980 1.355851 -0.536150 + 1 0 0 1 0.000458 -0.019022 0.026491 -0.007012 - 2 2 0 0 -4.690508 -35.704043 -28.520371 59.533906 - 2 1 1 0 0.076811 -0.367065 -0.450533 0.894409 - 2 1 0 1 -2.164321 9.457275 12.049964 -23.671559 - 2 0 2 0 -5.695693 -38.723758 -32.087299 65.115364 - 2 0 1 1 0.047803 -0.324651 -0.395818 0.768271 - 2 0 0 2 -4.633757 -35.982651 -28.899453 60.248347 + 2 2 0 0 -4.414716 -36.167965 -28.735772 60.489022 + 2 1 1 0 0.078553 -0.321674 -0.420254 0.820482 + 2 1 0 1 -2.455775 9.306772 11.936894 -23.699441 + 2 0 2 0 -5.441684 -38.567592 -32.035456 65.161364 + 2 0 1 1 0.043666 -0.251133 -0.339148 0.633946 + 2 0 0 2 -4.309797 -36.504442 -29.145175 61.339820 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -15586,28 +25475,249 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.753521 -2.073998 -1.735939 0.002323 0.002336 0.002273 - 2 h -1.912322 -1.703758 1.865232 -0.003286 -0.001331 0.003250 - 3 h -0.531019 2.923802 -0.505432 -0.004671 -0.000288 -0.004502 - 4 h 1.840501 -1.686280 -1.951481 0.003136 -0.001416 -0.003331 - 5 li 2.409869 1.617131 -2.387208 -0.001211 -0.000540 0.001243 - 6 li 1.676482 -2.183899 1.638326 -0.002199 0.002561 -0.002168 - 7 li -2.357548 1.591004 2.453361 0.001241 -0.000626 -0.001311 - 8 h 0.674322 2.858067 0.677868 0.004668 -0.000696 0.004547 + 1 li -1.779640 -2.061616 -1.762085 0.001204 0.002120 0.001188 + 2 h -1.863175 -1.698732 1.817893 -0.001060 -0.002826 0.000971 + 3 h -0.514515 2.862178 -0.491222 -0.001120 -0.001320 -0.001081 + 4 h 1.796689 -1.678458 -1.897671 0.000966 -0.002830 -0.001041 + 5 li 2.438553 1.666413 -2.420803 -0.000575 0.002081 0.000608 + 6 li 1.701607 -2.183427 1.666350 -0.001156 0.002234 -0.001093 + 7 li -2.385468 1.639520 2.485669 0.000669 0.002032 -0.000600 + 8 h 0.652714 2.796190 0.656594 0.001071 -0.001490 0.001049 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.58 | + | CPU | 0.00 | 0.46 | ---------------------------------------- - | WALL | 0.01 | 6.80 | + | WALL | 0.00 | 0.64 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -31.95696411 -1.4D-03 0.00467 0.00266 0.07517 0.17999 239.1 - +@ 3 -31.95767199 -9.2D-04 0.00031 0.00011 0.02928 0.06438 41.9 + 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 2 1.90466 -0.00016 + 2 Stretch 1 4 1.90469 -0.00016 + 3 Stretch 1 5 2.99933 -0.00005 + 4 Stretch 1 6 2.58638 -0.00028 + 5 Stretch 1 7 2.99857 -0.00007 + 6 Stretch 2 6 1.90545 -0.00016 + 7 Stretch 2 7 1.82260 0.00027 + 8 Stretch 3 5 1.97105 -0.00012 + 9 Stretch 3 7 1.96988 -0.00013 + 10 Stretch 3 8 0.86699 0.00004 + 11 Stretch 4 5 1.82346 0.00029 + 12 Stretch 4 6 1.90550 -0.00016 + 13 Stretch 5 6 2.99671 -0.00005 + 14 Stretch 5 8 1.97547 -0.00012 + 15 Stretch 6 7 2.99303 -0.00007 + 16 Stretch 7 8 1.97391 -0.00013 + 17 Bend 1 2 6 85.50292 -0.00005 + 18 Bend 1 2 7 107.10245 -0.00014 + 19 Bend 1 4 5 107.10550 -0.00014 + 20 Bend 1 4 6 85.50059 -0.00005 + 21 Bend 1 5 3 63.95434 -0.00005 + 22 Bend 1 5 4 37.36918 -0.00002 + 23 Bend 1 5 6 51.10616 -0.00009 + 24 Bend 1 5 8 75.35856 -0.00005 + 25 Bend 1 6 2 47.23580 0.00002 + 26 Bend 1 6 4 47.23660 0.00002 + 27 Bend 1 6 5 64.49926 0.00004 + 28 Bend 1 6 7 64.53725 0.00004 + 29 Bend 1 7 2 37.38038 -0.00001 + 30 Bend 1 7 3 63.98027 -0.00005 + 31 Bend 1 7 6 51.14677 -0.00008 + 32 Bend 1 7 8 75.39673 -0.00004 + 33 Bend 2 1 4 92.85422 0.00010 + 34 Bend 2 1 5 93.81604 0.00011 + 35 Bend 2 1 6 47.26128 0.00002 + 36 Bend 2 1 7 35.51717 0.00015 + 37 Bend 2 6 4 92.80403 0.00010 + 38 Bend 2 6 5 93.88177 0.00012 + 39 Bend 2 6 7 35.66250 0.00015 + 40 Bend 2 7 3 94.99558 -0.00003 + 41 Bend 2 7 6 37.55407 -0.00001 + 42 Bend 2 7 8 94.70143 -0.00003 + 43 Bend 3 5 4 94.89314 -0.00004 + 44 Bend 3 5 6 75.00016 -0.00005 + 45 Bend 3 5 8 25.38067 0.00005 + 46 Bend 3 7 6 75.10633 -0.00004 + 47 Bend 3 7 8 25.39862 0.00005 + 48 Bend 3 8 5 77.02496 -0.00002 + 49 Bend 3 8 7 77.04105 -0.00003 + 50 Bend 4 1 5 35.52532 0.00016 + 51 Bend 4 1 6 47.26280 0.00002 + 52 Bend 4 1 7 93.72332 0.00011 + 53 Bend 4 5 6 37.46566 -0.00002 + 54 Bend 4 5 8 94.56049 -0.00004 + 55 Bend 4 6 5 35.59816 0.00016 + 56 Bend 4 6 7 93.88018 0.00012 + 57 Bend 5 1 6 64.39458 0.00004 + 58 Bend 5 1 7 74.75632 -0.00003 + 59 Bend 5 3 7 135.01643 0.00012 + 60 Bend 5 3 8 77.59438 -0.00002 + 61 Bend 5 4 6 106.93619 -0.00014 + 62 Bend 5 6 7 74.87554 -0.00003 + 63 Bend 5 8 7 134.42839 0.00011 + 64 Bend 6 1 7 64.31599 0.00004 + 65 Bend 6 2 7 106.78343 -0.00014 + 66 Bend 6 5 8 63.16150 -0.00006 + 67 Bend 6 7 8 63.25624 -0.00005 + 68 Bend 7 3 8 77.56033 -0.00002 + 69 Torsion 1 2 6 4 13.77393 -0.00022 + 70 Torsion 1 2 6 5 49.41898 -0.00006 + 71 Torsion 1 2 6 7 106.52257 -0.00016 + 72 Torsion 1 2 7 3 -32.88684 0.00009 + 73 Torsion 1 2 7 6 -90.40756 0.00014 + 74 Torsion 1 2 7 8 -58.37652 0.00004 + 75 Torsion 1 4 5 3 33.05178 -0.00009 + 76 Torsion 1 4 5 6 90.45331 -0.00014 + 77 Torsion 1 4 5 8 58.51836 -0.00004 + 78 Torsion 1 4 6 2 -13.77375 0.00022 + 79 Torsion 1 4 6 5 -106.52627 0.00016 + 80 Torsion 1 4 6 7 -49.48331 0.00006 + 81 Torsion 1 5 3 7 54.09574 0.00011 + 82 Torsion 1 5 3 8 111.94804 -0.00006 + 83 Torsion 1 5 4 6 -90.45331 0.00014 + 84 Torsion 1 5 6 2 -38.15297 0.00004 + 85 Torsion 1 5 6 4 51.24260 0.00006 + 86 Torsion 1 5 6 7 -68.62324 -0.00005 + 87 Torsion 1 5 8 3 -59.46256 -0.00002 + 88 Torsion 1 5 8 7 -2.69996 -0.00020 + 89 Torsion 1 6 2 7 -106.52257 0.00016 + 90 Torsion 1 6 4 5 106.52627 -0.00016 + 91 Torsion 1 6 5 3 68.41400 -0.00004 + 92 Torsion 1 6 5 4 -51.24260 -0.00006 + 93 Torsion 1 6 5 8 92.53398 0.00003 + 94 Torsion 1 6 7 2 51.22051 0.00006 + 95 Torsion 1 6 7 3 -68.36779 0.00004 + 96 Torsion 1 6 7 8 -92.48667 -0.00003 + 97 Torsion 1 7 2 6 90.40756 -0.00014 + 98 Torsion 1 7 3 5 -54.09846 -0.00011 + 99 Torsion 1 7 3 8 -111.96270 0.00006 + 100 Torsion 1 7 6 2 -51.22051 -0.00006 + 101 Torsion 1 7 6 4 38.18259 -0.00004 + 102 Torsion 1 7 6 5 68.57705 0.00006 + 103 Torsion 1 7 8 3 59.45712 0.00002 + 104 Torsion 1 7 8 5 2.70018 0.00020 + 105 Torsion 2 1 4 5 -92.57047 -0.00006 + 106 Torsion 2 1 4 6 13.78013 -0.00022 + 107 Torsion 2 1 5 3 -53.21502 -0.00006 + 108 Torsion 2 1 5 4 89.56814 0.00002 + 109 Torsion 2 1 5 6 38.16801 -0.00004 + 110 Torsion 2 1 5 8 -28.95313 0.00000 + 111 Torsion 2 1 6 4 -161.10016 -0.00031 + 112 Torsion 2 1 6 5 -122.90928 -0.00012 + 113 Torsion 2 1 6 7 -38.24819 -0.00019 + 114 Torsion 2 1 7 3 142.99184 0.00009 + 115 Torsion 2 1 7 6 51.50402 0.00006 + 116 Torsion 2 1 7 8 118.72005 0.00002 + 117 Torsion 2 6 1 4 161.10016 0.00031 + 118 Torsion 2 6 1 5 122.90928 0.00012 + 119 Torsion 2 6 1 7 38.24819 0.00019 + 120 Torsion 2 6 4 5 92.75252 0.00006 + 121 Torsion 2 6 5 3 30.26103 0.00000 + 122 Torsion 2 6 5 4 -89.39558 -0.00002 + 123 Torsion 2 6 5 8 54.38101 0.00006 + 124 Torsion 2 6 7 3 -119.58830 -0.00003 + 125 Torsion 2 6 7 8 -143.70719 -0.00009 + 126 Torsion 2 7 1 4 -89.69746 -0.00002 + 127 Torsion 2 7 1 5 -120.03602 -0.00012 + 128 Torsion 2 7 1 6 -51.50402 -0.00006 + 129 Torsion 2 7 3 5 -32.57843 -0.00017 + 130 Torsion 2 7 3 8 -90.44266 0.00001 + 131 Torsion 2 7 6 4 89.40310 0.00002 + 132 Torsion 2 7 6 5 119.79757 0.00012 + 133 Torsion 2 7 8 3 91.74775 -0.00000 + 134 Torsion 2 7 8 5 34.99081 0.00018 + 135 Torsion 3 5 1 4 -142.78316 -0.00008 + 136 Torsion 3 5 1 6 -91.38303 -0.00002 + 137 Torsion 3 5 1 7 -22.94674 0.00003 + 138 Torsion 3 5 4 6 -57.40153 0.00005 + 139 Torsion 3 5 6 4 119.65661 0.00003 + 140 Torsion 3 5 6 7 -0.20924 -0.00009 + 141 Torsion 3 5 8 7 56.76260 -0.00018 + 142 Torsion 3 7 1 4 53.29438 0.00006 + 143 Torsion 3 7 1 5 22.95582 -0.00003 + 144 Torsion 3 7 1 6 91.48782 0.00003 + 145 Torsion 3 7 2 6 57.52072 -0.00004 + 146 Torsion 3 7 6 4 -30.18520 -0.00000 + 147 Torsion 3 7 6 5 0.20926 0.00009 + 148 Torsion 3 7 8 5 -56.75694 0.00018 + 149 Torsion 3 8 5 4 -91.80532 0.00000 + 150 Torsion 3 8 5 6 -112.94232 0.00006 + 151 Torsion 3 8 7 6 112.97047 -0.00006 + 152 Torsion 4 1 2 6 -13.78048 0.00022 + 153 Torsion 4 1 2 7 92.41096 0.00005 + 154 Torsion 4 1 5 6 -51.40013 -0.00006 + 155 Torsion 4 1 5 8 -118.52126 -0.00002 + 156 Torsion 4 1 6 5 38.19088 0.00019 + 157 Torsion 4 1 6 7 122.85197 0.00012 + 158 Torsion 4 1 7 6 -38.19344 0.00004 + 159 Torsion 4 1 7 8 29.02259 0.00000 + 160 Torsion 4 5 1 6 51.40013 0.00006 + 161 Torsion 4 5 1 7 119.83642 0.00011 + 162 Torsion 4 5 3 7 32.47596 0.00016 + 163 Torsion 4 5 3 8 90.32826 -0.00001 + 164 Torsion 4 5 6 7 -119.86585 -0.00012 + 165 Torsion 4 5 8 7 -35.04271 -0.00018 + 166 Torsion 4 6 1 5 -38.19088 -0.00019 + 167 Torsion 4 6 1 7 -122.85197 -0.00012 + 168 Torsion 4 6 2 7 -92.74864 -0.00006 + 169 Torsion 4 6 5 8 143.77658 0.00009 + 170 Torsion 4 6 7 8 -54.30409 -0.00006 + 171 Torsion 5 1 2 6 -49.35546 0.00006 + 172 Torsion 5 1 2 7 56.83598 -0.00010 + 173 Torsion 5 1 4 6 106.35060 -0.00016 + 174 Torsion 5 1 6 7 84.66109 -0.00007 + 175 Torsion 5 1 7 6 -68.53200 -0.00006 + 176 Torsion 5 1 7 8 -1.31597 -0.00009 + 177 Torsion 5 3 7 6 -0.43448 -0.00019 + 178 Torsion 5 3 7 8 57.86424 -0.00017 + 179 Torsion 5 3 8 7 -142.19979 -0.00017 + 180 Torsion 5 4 1 6 -106.35060 0.00016 + 181 Torsion 5 4 1 7 -57.00306 0.00010 + 182 Torsion 5 4 6 7 57.04296 -0.00010 + 183 Torsion 5 6 1 7 -84.66109 0.00007 + 184 Torsion 5 6 2 7 -57.10359 0.00010 + 185 Torsion 5 6 7 8 -23.90962 0.00003 + 186 Torsion 5 8 3 7 142.19979 0.00017 + 187 Torsion 5 8 7 6 56.21353 0.00012 + 188 Torsion 6 1 2 7 106.19144 -0.00016 + 189 Torsion 6 1 5 8 -67.12113 0.00004 + 190 Torsion 6 1 7 8 67.21603 -0.00004 + 191 Torsion 6 2 1 7 -106.19144 0.00016 + 192 Torsion 6 2 7 8 32.03104 -0.00009 + 193 Torsion 6 4 1 7 49.34754 -0.00006 + 194 Torsion 6 4 5 8 -31.93495 0.00009 + 195 Torsion 6 5 1 7 68.43629 0.00005 + 196 Torsion 6 5 3 7 0.43416 0.00019 + 197 Torsion 6 5 3 8 58.28646 0.00002 + 198 Torsion 6 5 8 7 -56.17972 -0.00012 + 199 Torsion 6 7 3 8 -58.29872 -0.00002 + 200 Torsion 7 1 5 8 1.31516 0.00009 + 201 Torsion 7 3 5 8 -57.85230 0.00017 + 202 Torsion 7 6 5 8 23.91074 -0.00003 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -15640,9 +25750,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -15651,15 +25761,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 18.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -15667,7 +25777,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -15679,1947 +25789,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 232.7 - Time prior to 1st pass: 232.7 + Time after variat. SCF: 42.1 + Time prior to 1st pass: 42.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 + Grid integrated density: 15.000003321784 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9574634089 -5.43D+01 2.52D-04 1.20D-04 237.2 - 1.59D-04 8.11D-05 - d= 0,ls=0.0,diis 2 -31.9575642979 -1.01D-04 1.75D-04 2.18D-05 241.7 - 1.96D-05 3.58D-06 - d= 0,ls=0.0,diis 3 -31.9575737049 -9.41D-06 5.90D-05 1.29D-06 246.1 - 6.10D-06 4.86D-07 - d= 0,ls=0.0,diis 4 -31.9575753935 -1.69D-06 3.47D-05 3.50D-07 250.9 - 2.73D-06 6.68D-08 - d= 0,ls=0.0,diis 5 -31.9575755822 -1.89D-07 8.13D-06 1.04D-08 255.7 - 7.97D-07 2.85D-09 + d= 0,ls=0.0,diis 1 -31.9577729560 -5.42D+01 1.30D-04 2.13D-05 42.7 + 9.79D-05 1.79D-05 + Grid integrated density: 15.000003337447 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9577874098 -1.45D-05 6.53D-05 1.64D-06 43.2 + 8.95D-06 1.03D-06 + Grid integrated density: 15.000003342207 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9577882487 -8.39D-07 8.60D-06 2.22D-07 43.8 + 2.41D-06 1.86D-07 + Grid integrated density: 15.000003343154 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9577884046 -1.56D-07 1.01D-05 2.13D-08 44.3 + 8.38D-07 8.30D-09 + Grid integrated density: 15.000003343704 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9577884263 -2.17D-08 3.62D-06 2.60D-09 44.9 + 4.67D-07 9.50D-10 + Grid integrated density: 15.000003343915 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9577884285 -2.18D-09 4.92D-07 4.62D-11 45.4 + 6.57D-08 5.04D-11 + Grid integrated density: 15.000003343891 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9577884286 -8.73D-11 1.92D-07 6.70D-12 45.9 + 4.55D-08 4.09D-12 - Total DFT energy = -31.957575582193 - One electron energy = -83.527439969249 - Coulomb energy = 37.629851947517 - Exchange-Corr. energy = -8.435531309481 - Nuclear repulsion energy = 22.375543749020 + Total DFT energy = -31.957788428566 + One electron energy = -83.379547408825 + Coulomb energy = 37.565713502469 + Exchange-Corr. energy = -8.434223357773 + Nuclear repulsion energy = 22.290268835564 - Numeric. integr. density = 15.000000167376 + Numeric. integr. density = 15.000003343891 - Total iterative time = 22.9s + Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.286251D+00 - MO Center= 1.2D+00, 8.6D-01, -1.2D+00, r^2= 4.7D-01 + Vector 1 Occ=1.000000D+00 E=-2.288068D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.611966 5 Li s 61 0.394918 5 Li s + 60 0.609205 5 Li s 61 0.393181 5 Li s + 118 0.116820 7 Li s 119 0.075961 7 Li s + 65 0.074746 5 Li s 86 -0.053936 5 Li dyy + 83 -0.052737 5 Li dxx 88 -0.052695 5 Li dzz + 66 0.033120 5 Li px 68 -0.032802 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.286040D+00 - MO Center= -1.2D+00, 8.4D-01, 1.2D+00, r^2= 4.7D-01 + Vector 2 Occ=1.000000D+00 E=-2.287903D+00 + MO Center= -1.2D+00, 8.7D-01, 1.2D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.612019 7 Li s 119 0.394732 7 Li s + 118 0.609257 7 Li s 119 0.392978 7 Li s + 60 -0.117111 5 Li s 123 0.079590 7 Li s + 61 -0.074973 5 Li s 144 -0.055452 7 Li dyy + 146 -0.053185 7 Li dzz 141 -0.052548 7 Li dxx + 126 0.031655 7 Li pz 124 -0.030161 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.273865D+00 - MO Center= -1.1D-01, -1.1D+00, -1.1D-01, r^2= 1.8D+00 + Vector 3 Occ=1.000000D+00 E=-2.269904D+00 + MO Center= -2.5D-01, -1.1D+00, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.458281 1 Li s 89 0.417451 6 Li s - 2 0.295636 1 Li s 90 0.269542 6 Li s + 1 0.489603 1 Li s 89 0.380303 6 Li s + 2 0.315882 1 Li s 90 0.246056 6 Li s + 6 0.074481 1 Li s 94 0.066658 6 Li s + 24 -0.044185 1 Li dxx 29 -0.044181 1 Li dzz + 27 -0.043147 1 Li dyy 10 0.035817 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.273099D+00 - MO Center= 6.4D-02, -1.1D+00, 5.7D-02, r^2= 1.8D+00 + Vector 4 Occ=1.000000D+00 E=-2.269202D+00 + MO Center= 2.1D-01, -1.1D+00, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.459126 6 Li s 1 0.418384 1 Li s - 90 -0.293389 6 Li s 2 0.267136 1 Li s - 14 0.250607 1 Li s 102 -0.251803 6 Li s + 89 0.490337 6 Li s 1 -0.381252 1 Li s + 90 0.313615 6 Li s 2 -0.243169 1 Li s + 14 -0.233857 1 Li s 102 0.233526 6 Li s + 98 0.076109 6 Li s 10 -0.068691 1 Li s + 112 -0.050507 6 Li dxx 117 -0.050173 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.663434D-01 + Vector 5 Occ=1.000000D+00 E=-6.687798D-01 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228694 3 H s 148 0.228403 8 H s + 40 0.192003 3 H s 147 0.191910 8 H s + 42 0.171074 3 H s 149 0.170957 8 H s + 69 0.116917 5 Li s 127 0.117141 7 Li s + 65 0.100365 5 Li s 123 0.100312 7 Li s + + Vector 6 Occ=1.000000D+00 E=-4.621349D-01 + MO Center= -1.6D-02, -7.8D-01, -1.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.231292 2 H s 52 0.231192 4 H s + 6 0.207293 1 Li s 94 0.205318 6 Li s + 31 0.183810 2 H s 51 0.183694 4 H s + 30 0.144190 2 H s 50 0.144113 4 H s + 65 0.126275 5 Li s 123 0.126418 7 Li s + + Vector 7 Occ=1.000000D+00 E=-4.212936D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.237259 2 H s 52 -0.237354 4 H s + 31 0.203914 2 H s 51 -0.203971 4 H s + 65 -0.162282 5 Li s 123 0.162227 7 Li s + 30 0.158269 2 H s 50 -0.158341 4 H s + 5 0.059706 1 Li pz 93 0.059699 6 Li pz + + Vector 8 Occ=1.000000D+00 E=-2.903949D-01 + MO Center= 1.8D-02, 9.3D-01, 2.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.469915 3 H s 149 -0.470960 8 H s + 150 -0.443069 8 H s 43 0.438848 3 H s + 98 -0.247538 6 Li s 10 0.245521 1 Li s + 94 -0.235687 6 Li s 6 0.233730 1 Li s + 41 0.140382 3 H s 148 -0.140670 8 H s + + Vector 9 Occ=0.000000D+00 E=-1.505386D-01 + MO Center= 1.9D-02, 6.9D-01, 1.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.522721 6 Li s 98 0.505085 6 Li s + 10 0.476070 1 Li s 14 0.476818 1 Li s + 73 -0.462832 5 Li s 131 -0.464317 7 Li s + 33 -0.394851 2 H s 53 -0.395685 4 H s + 69 0.270660 5 Li s 127 0.268160 7 Li s + + Vector 10 Occ=0.000000D+00 E=-1.329596D-01 + MO Center= 2.2D-02, 1.6D+00, 3.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.052476 5 Li s 127 -1.053122 7 Li s + 65 0.440783 5 Li s 123 -0.440306 7 Li s + 33 0.292832 2 H s 53 -0.291143 4 H s + 73 0.260455 5 Li s 131 -0.258360 7 Li s + 130 0.144305 7 Li pz 67 0.142308 5 Li py + + Vector 11 Occ=0.000000D+00 E=-1.216787D-01 + MO Center= -1.5D-02, -2.1D+00, -2.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.483301 5 Li s 127 0.485678 7 Li s + 98 -0.312552 6 Li s 65 0.295945 5 Li s + 123 0.296765 7 Li s 10 -0.292325 1 Li s + 43 -0.251193 3 H s 33 -0.230785 2 H s + 53 -0.230500 4 H s 150 -0.202277 8 H s + + Vector 12 Occ=0.000000D+00 E=-1.185197D-01 + MO Center= 2.0D-03, 2.7D-01, 1.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 -0.249415 7 Li px 66 0.247088 5 Li px + 68 0.245256 5 Li pz 126 -0.242318 7 Li pz + 70 0.172205 5 Li px 128 -0.172738 7 Li px + 72 0.170523 5 Li pz 130 -0.169123 7 Li pz + 97 -0.148241 6 Li pz 7 -0.146055 1 Li px + + Vector 13 Occ=0.000000D+00 E=-1.181918D-01 + MO Center= -1.5D-01, -1.0D+00, -1.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.186697 3 H s 150 -1.182900 8 H s + 10 -1.054138 1 Li s 98 0.948358 6 Li s + 149 -0.432781 8 H s 42 0.429745 3 H s + 6 -0.382909 1 Li s 94 0.352492 6 Li s + 14 -0.323814 1 Li s 102 0.256809 6 Li s + + Vector 14 Occ=0.000000D+00 E=-1.119219D-01 + MO Center= 1.1D-01, 7.4D-01, 1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.028790 6 Li s 10 0.939222 1 Li s + 73 -0.701031 5 Li s 131 -0.704365 7 Li s + 102 0.676620 6 Li s 14 0.664728 1 Li s + 127 -0.541554 7 Li s 69 -0.536350 5 Li s + 33 -0.504564 2 H s 53 -0.506528 4 H s + + Vector 15 Occ=0.000000D+00 E=-7.533546D-02 + MO Center= 4.7D-02, 1.4D+00, 2.5D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.595177 6 Li s 10 0.575246 1 Li s + 33 -0.510691 2 H s 53 -0.509551 4 H s + 131 0.481969 7 Li s 73 0.468801 5 Li s + 14 -0.442545 1 Li s 102 -0.371819 6 Li s + 123 -0.279601 7 Li s 65 -0.277284 5 Li s + + Vector 16 Occ=0.000000D+00 E=-6.847276D-02 + MO Center= -2.1D-02, -5.1D-01, 1.8D-03, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.163771 5 Li s 131 -1.162281 7 Li s + 69 -0.380593 5 Li s 127 0.378530 7 Li s + 75 -0.340855 5 Li py 133 0.341383 7 Li py + 65 -0.334595 5 Li s 123 0.332220 7 Li s + 68 -0.260586 5 Li pz 124 0.255810 7 Li px + + Vector 17 Occ=0.000000D+00 E=-6.089379D-02 + MO Center= 2.3D-02, 1.9D+00, 3.0D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.617760 6 Li s 10 1.605685 1 Li s + 150 0.580125 8 H s 43 -0.558309 3 H s + 94 -0.343954 6 Li s 6 0.341511 1 Li s + 99 0.315647 6 Li px 101 0.311526 6 Li pz + 11 0.307200 1 Li px 13 0.301168 1 Li pz + + Vector 18 Occ=0.000000D+00 E=-5.074312D-02 + MO Center= 3.2D-02, 6.4D-01, 2.9D-02, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.237844 5 Li s 131 1.237297 7 Li s + 102 -0.447858 6 Li s 103 0.413373 6 Li px + 15 -0.407293 1 Li px 105 0.405249 6 Li pz + 17 -0.402441 1 Li pz 104 -0.356573 6 Li py + 16 -0.308780 1 Li py 14 -0.296096 1 Li s + + Vector 19 Occ=0.000000D+00 E=-4.415467D-02 + MO Center= 7.3D-02, 1.5D+00, -2.9D-02, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.782037 5 Li s 131 -2.544792 7 Li s + 74 -1.086794 5 Li px 76 1.077253 5 Li pz + 134 1.074263 7 Li pz 132 -1.033661 7 Li px + 69 0.910867 5 Li s 127 -0.894204 7 Li s + 75 -0.686808 5 Li py 133 0.636338 7 Li py + + Vector 20 Occ=0.000000D+00 E=-4.341406D-02 + MO Center= -1.9D-01, -3.8D+00, -1.1D-01, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.478147 1 Li s 131 -10.301923 7 Li s + 73 -10.118624 5 Li s 102 9.741485 6 Li s + 16 2.452768 1 Li py 104 2.387830 6 Li py + 133 1.569685 7 Li py 75 1.547391 5 Li py + 134 1.416422 7 Li pz 74 1.350739 5 Li px + + Vector 21 Occ=0.000000D+00 E=-4.233975D-02 + MO Center= -5.8D-03, 3.8D-01, -8.3D-03, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.772665 5 Li s 131 -10.711644 7 Li s + 75 -2.361751 5 Li py 133 2.342041 7 Li py + 17 1.634610 1 Li pz 105 1.624774 6 Li pz + 15 -1.551983 1 Li px 103 -1.534243 6 Li px + 134 1.174908 7 Li pz 74 -1.144069 5 Li px + + Vector 22 Occ=0.000000D+00 E=-4.187313D-02 + MO Center= -8.2D-02, -3.8D+00, -1.0D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -16.370810 6 Li s 14 16.044867 1 Li s + 104 -2.531506 6 Li py 15 2.300784 1 Li px + 16 2.248834 1 Li py 17 2.236046 1 Li pz + 103 2.202142 6 Li px 105 2.103887 6 Li pz + 43 -1.709689 3 H s 150 1.705178 8 H s + + Vector 23 Occ=0.000000D+00 E=-3.986227D-02 + MO Center= 6.2D-02, 1.3D+00, 8.3D-02, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.269854 6 Li s 73 3.915489 5 Li s + 131 3.933048 7 Li s 14 -3.454042 1 Li s + 75 -1.517318 5 Li py 133 -1.515136 7 Li py + 103 1.039680 6 Li px 105 1.023335 6 Li pz + 15 -0.937908 1 Li px 17 -0.920744 1 Li pz + + Vector 24 Occ=0.000000D+00 E=-3.898198D-02 + MO Center= 1.7D-02, 6.9D-01, 1.5D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -1.059594 7 Li px 74 1.053170 5 Li px + 76 1.053269 5 Li pz 134 -1.041069 7 Li pz + 103 0.294854 6 Li px 105 -0.290442 6 Li pz + 15 -0.281504 1 Li px 17 0.272177 1 Li pz + 13 -0.116258 1 Li pz 11 0.113048 1 Li px + + Vector 25 Occ=0.000000D+00 E=-3.650798D-02 + MO Center= 6.6D-03, -9.6D-01, -1.6D-03, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.923582 1 Li pz 103 -2.915957 6 Li px + 105 2.930469 6 Li pz 15 2.840804 1 Li px + 74 1.897511 5 Li px 76 1.897784 5 Li pz + 132 -1.903362 7 Li px 134 -1.860712 7 Li pz + 13 -0.744308 1 Li pz 101 0.744740 6 Li pz + + Vector 26 Occ=0.000000D+00 E=-3.444082D-02 + MO Center= 4.8D-03, -2.4D-01, 1.9D-02, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.007403 1 Li s 102 -14.005678 6 Li s + 103 3.871647 6 Li px 105 3.869460 6 Li pz + 15 3.796602 1 Li px 17 3.677881 1 Li pz + 16 -3.379414 1 Li py 104 3.125971 6 Li py + 132 -1.632252 7 Li px 74 -1.586564 5 Li px + + Vector 27 Occ=0.000000D+00 E=-3.283428D-02 + MO Center= 6.3D-02, 1.1D+00, 1.4D-02, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.814007 1 Li s 131 -10.577067 7 Li s + 73 -10.448228 5 Li s 102 10.082180 6 Li s + 75 2.560725 5 Li py 133 2.541419 7 Li py + 104 1.259200 6 Li py 16 1.201351 1 Li py + 10 -0.844059 1 Li s 98 -0.810549 6 Li s + + Vector 28 Occ=0.000000D+00 E=-3.115785D-02 + MO Center= -2.6D-02, 1.1D-01, 2.1D-02, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.801868 5 Li s 131 -20.574335 7 Li s + 76 4.277676 5 Li pz 134 4.241282 7 Li pz + 74 -4.198546 5 Li px 132 -4.179296 7 Li px + 33 0.767418 2 H s 53 -0.765322 4 H s + 133 -0.622211 7 Li py 75 0.527113 5 Li py + + Vector 29 Occ=0.000000D+00 E=-3.059097D-02 + MO Center= -2.6D-02, 7.1D-01, -1.5D-02, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -15.315474 7 Li s 73 -15.088692 5 Li s + 102 15.057540 6 Li s 14 14.464357 1 Li s + 75 2.875248 5 Li py 133 2.841432 7 Li py + 10 2.632149 1 Li s 98 2.541255 6 Li s + 134 2.202347 7 Li pz 74 2.118505 5 Li px + + Vector 30 Occ=0.000000D+00 E=-2.902038D-02 + MO Center= 3.0D-02, -1.7D-01, 2.1D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.696181 1 Li s 102 -5.971726 6 Li s + 150 5.380364 8 H s 43 -5.326548 3 H s + 10 2.809680 1 Li s 98 -2.803001 6 Li s + 11 1.015974 1 Li px 13 1.002319 1 Li pz + 100 -0.943222 6 Li py 99 0.926556 6 Li px + + Vector 31 Occ=0.000000D+00 E=-2.718929D-02 + MO Center= 5.2D-02, 1.8D+00, 6.2D-02, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -78.555824 6 Li s 14 77.785512 1 Li s + 15 9.073191 1 Li px 17 8.953010 1 Li pz + 103 8.954839 6 Li px 105 8.783082 6 Li pz + 104 -6.116688 6 Li py 16 5.352178 1 Li py + 132 3.260738 7 Li px 74 3.196345 5 Li px + + Vector 32 Occ=0.000000D+00 E=-2.219220D-02 + MO Center= -8.3D-02, -2.0D+00, -4.3D-02, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 32.657474 5 Li s 131 -27.740111 7 Li s + 75 -6.545603 5 Li py 133 5.806407 7 Li py + 15 -4.660962 1 Li px 105 4.633492 6 Li pz + 17 4.260103 1 Li pz 103 -4.107649 6 Li px + 69 3.245208 5 Li s 127 -2.972234 7 Li s + + Vector 33 Occ=0.000000D+00 E=-2.214222D-02 + MO Center= -4.1D-02, -2.5D+00, -9.6D-02, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -41.642126 7 Li s 14 40.402625 1 Li s + 102 39.888155 6 Li s 73 -37.623043 5 Li s + 104 7.441342 6 Li py 16 7.264204 1 Li py + 133 6.233948 7 Li py 75 5.456738 5 Li py + 17 4.118766 1 Li pz 134 3.894190 7 Li pz + + Vector 34 Occ=0.000000D+00 E=-1.620020D-02 + MO Center= -1.9D-03, -3.0D-01, -1.9D-03, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -5.164561 6 Li px 105 5.168689 6 Li pz + 17 -5.082631 1 Li pz 15 4.905248 1 Li px + 132 -3.746516 7 Li px 76 3.716003 5 Li pz + 74 3.590093 5 Li px 134 -3.530941 7 Li pz + 13 1.058824 1 Li pz 101 -1.059696 6 Li pz + + Vector 35 Occ=0.000000D+00 E=-1.379578D-02 + MO Center= -1.7D-02, -1.0D+00, -1.8D-02, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.601871 1 Li s 102 -23.335105 6 Li s + 105 5.872580 6 Li pz 103 5.835902 6 Li px + 15 5.723426 1 Li px 17 5.605752 1 Li pz + 16 -5.325254 1 Li py 104 4.951421 6 Li py + 132 -2.375562 7 Li px 74 -2.299306 5 Li px + + Vector 36 Occ=0.000000D+00 E=-1.319542D-02 + MO Center= 1.2D-01, 3.1D+00, 2.7D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 44.288979 5 Li s 131 -43.858529 7 Li s + 75 -6.503530 5 Li py 133 6.358643 7 Li py + 134 6.303706 7 Li pz 74 -6.217902 5 Li px + 76 6.021044 5 Li pz 132 -5.867404 7 Li px + 15 -3.467247 1 Li px 17 3.389315 1 Li pz + + Vector 37 Occ=0.000000D+00 E=-1.132122D-02 + MO Center= -3.8D-02, 2.5D+00, 1.6D-01, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 32.223779 1 Li s 131 -32.109259 7 Li s + 102 30.396370 6 Li s 73 -30.238769 5 Li s + 133 5.435764 7 Li py 75 5.353063 5 Li py + 16 5.129861 1 Li py 104 5.139360 6 Li py + 98 -4.852050 6 Li s 10 -4.654600 1 Li s + + Vector 38 Occ=0.000000D+00 E=-1.114849D-02 + MO Center= 3.0D-02, -7.3D-01, -6.0D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.334835 5 Li s 131 -19.655726 7 Li s + 127 -6.254143 7 Li s 69 6.010653 5 Li s + 76 4.326577 5 Li pz 74 -4.266145 5 Li px + 134 4.116315 7 Li pz 132 -4.050593 7 Li px + 129 2.092651 7 Li py 71 -2.069228 5 Li py + + Vector 39 Occ=0.000000D+00 E=-8.497401D-03 + MO Center= -4.1D-02, -1.3D+00, -3.9D-02, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.201437 1 Li s 73 -17.874316 5 Li s + 131 -17.943054 7 Li s 102 17.471111 6 Li s + 33 4.139835 2 H s 53 4.121272 4 H s + 104 3.719998 6 Li py 16 3.537680 1 Li py + 127 -3.310583 7 Li s 69 -3.260734 5 Li s + + Vector 40 Occ=0.000000D+00 E=-8.608398D-04 + MO Center= 2.1D-03, -5.7D-01, 7.2D-04, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -109.042583 6 Li s 14 108.283555 1 Li s + 15 13.288942 1 Li px 17 13.127509 1 Li pz + 103 13.065485 6 Li px 105 12.829515 6 Li pz + 10 10.403186 1 Li s 98 -10.135717 6 Li s + 104 -8.533427 6 Li py 16 7.440266 1 Li py + + Vector 41 Occ=0.000000D+00 E= 5.001888D-03 + MO Center= -4.6D-02, -1.7D+00, -5.3D-02, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 12.790492 6 Li s 73 -10.754376 5 Li s + 131 -10.791122 7 Li s 14 8.999113 1 Li s + 69 -6.516080 5 Li s 98 6.507772 6 Li s + 127 -6.531318 7 Li s 10 6.044204 1 Li s + 100 3.358416 6 Li py 12 3.256408 1 Li py + + Vector 42 Occ=0.000000D+00 E= 1.161209D-02 + MO Center= 3.1D-03, 1.8D-01, 3.3D-03, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 -0.938296 7 Li px 72 0.915078 5 Li pz + 70 0.908180 5 Li px 130 -0.881109 7 Li pz + 132 0.696610 7 Li px 74 -0.684092 5 Li px + 76 -0.686609 5 Li pz 134 0.681829 7 Li pz + 13 0.659054 1 Li pz 101 -0.650435 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 2.296707D-02 + MO Center= 2.3D-02, 1.3D+00, 2.1D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.030995 5 Li s 131 -20.070912 7 Li s + 69 -4.571768 5 Li s 127 4.552725 7 Li s + 76 3.701852 5 Li pz 134 3.711796 7 Li pz + 74 -3.614597 5 Li px 132 -3.608538 7 Li px + 33 -2.884887 2 H s 53 2.885286 4 H s + + Vector 44 Occ=0.000000D+00 E= 2.517271D-02 + MO Center= -2.7D-02, -8.9D-01, -3.1D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 62.424308 1 Li s 102 -61.940026 6 Li s + 10 16.775296 1 Li s 98 -16.702651 6 Li s + 15 6.630727 1 Li px 17 6.550711 1 Li pz + 103 6.449170 6 Li px 105 6.325113 6 Li pz + 11 5.362555 1 Li px 13 5.287871 1 Li pz + + Vector 45 Occ=0.000000D+00 E= 2.792435D-02 + MO Center= 3.0D-02, 4.7D-01, 2.4D-02, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 23.876590 6 Li s 73 -23.143771 5 Li s + 131 -23.104935 7 Li s 14 22.870762 1 Li s + 69 -8.180086 5 Li s 127 -8.192518 7 Li s + 98 4.798435 6 Li s 10 4.492699 1 Li s + 104 4.023881 6 Li py 16 3.839590 1 Li py + + Vector 46 Occ=0.000000D+00 E= 3.766502D-02 + MO Center= 2.1D-02, 4.7D-01, 6.5D-04, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -28.542253 7 Li s 73 28.287011 5 Li s + 53 4.432033 4 H s 33 -4.390908 2 H s + 127 -4.398425 7 Li s 69 4.274055 5 Li s + 75 -3.948257 5 Li py 133 3.945389 7 Li py + 134 3.227081 7 Li pz 74 -3.145432 5 Li px + + Vector 47 Occ=0.000000D+00 E= 3.916071D-02 + MO Center= -9.7D-03, 2.3D-01, 1.7D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.787809 5 Li s 127 6.741125 7 Li s + 102 -5.161352 6 Li s 14 -4.859890 1 Li s + 73 4.200839 5 Li s 98 -4.133229 6 Li s + 10 -4.048984 1 Li s 131 4.014985 7 Li s + 71 -2.630969 5 Li py 129 -2.627582 7 Li py + + Vector 48 Occ=0.000000D+00 E= 4.114992D-02 + MO Center= 2.7D-02, 8.4D-01, 3.4D-02, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.918731 5 Li s 127 9.938435 7 Li s + 102 -6.957360 6 Li s 14 -6.436479 1 Li s + 73 5.574185 5 Li s 131 5.417644 7 Li s + 43 -5.144861 3 H s 150 -4.969847 8 H s + 72 2.001685 5 Li pz 130 -1.994895 7 Li pz + + Vector 49 Occ=0.000000D+00 E= 5.305862D-02 + MO Center= -1.6D-02, -1.4D-01, -1.9D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -20.469949 1 Li s 102 19.909008 6 Li s + 10 18.792405 1 Li s 98 -18.801418 6 Li s + 100 -4.365538 6 Li py 43 -4.193706 3 H s + 150 4.205704 8 H s 12 4.101432 1 Li py + 16 -3.314072 1 Li py 104 3.322624 6 Li py + + Vector 50 Occ=0.000000D+00 E= 6.123761D-02 + MO Center= -8.5D-02, -4.3D-01, -1.3D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.633364 1 Li pz 15 -2.593693 1 Li px + 13 -2.473913 1 Li pz 11 2.461071 1 Li px + 105 -2.468772 6 Li pz 103 2.417525 6 Li px + 101 2.283915 6 Li pz 99 -2.207735 6 Li px + 74 -1.864821 5 Li px 134 1.842090 7 Li pz + + Vector 51 Occ=0.000000D+00 E= 6.286034D-02 + MO Center= -1.5D-02, -8.7D-01, 2.5D-02, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -22.600315 6 Li s 14 21.280590 1 Li s + 98 13.811233 6 Li s 10 -13.328144 1 Li s + 150 6.694077 8 H s 43 -6.494367 3 H s + 103 2.946919 6 Li px 15 2.774629 1 Li px + 105 2.777982 6 Li pz 17 2.720075 1 Li pz + + Vector 52 Occ=0.000000D+00 E= 6.307100D-02 + MO Center= 7.0D-02, -1.3D+00, 5.9D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.898168 5 Li s 131 -15.926946 7 Li s + 69 -8.613293 5 Li s 127 8.630753 7 Li s + 33 4.169312 2 H s 53 -4.188321 4 H s + 75 -2.577970 5 Li py 133 2.566742 7 Li py + 101 -2.484235 6 Li pz 99 2.363312 6 Li px + + Vector 53 Occ=0.000000D+00 E= 6.871951D-02 + MO Center= -9.7D-03, -4.5D-01, -1.7D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 27.656876 1 Li s 73 -26.060608 5 Li s + 131 -26.074269 7 Li s 102 24.798937 6 Li s + 69 18.806847 5 Li s 127 18.829363 7 Li s + 10 -16.755303 1 Li s 98 -16.127102 6 Li s + 43 -7.486465 3 H s 150 -6.967405 8 H s + + Vector 54 Occ=0.000000D+00 E= 7.066364D-02 + MO Center= -2.0D-02, -8.7D-01, -1.5D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.889488 6 Li s 33 -7.977795 2 H s + 53 -7.940466 4 H s 73 -3.158600 5 Li s + 131 -3.139977 7 Li s 10 3.000677 1 Li s + 150 2.702176 8 H s 14 -2.264172 1 Li s + 67 -1.719150 5 Li py 125 -1.716627 7 Li py + + Vector 55 Occ=0.000000D+00 E= 7.129276D-02 + MO Center= -2.1D-02, -7.6D-02, -1.7D-02, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -37.933407 6 Li s 14 37.658888 1 Li s + 98 6.848632 6 Li s 43 6.215166 3 H s + 15 5.651411 1 Li px 103 5.633585 6 Li px + 17 5.560054 1 Li pz 105 5.565769 6 Li pz + 10 -5.162029 1 Li s 150 -5.147395 8 H s + + Vector 56 Occ=0.000000D+00 E= 7.446610D-02 + MO Center= -1.5D-03, -1.9D-01, -4.9D-03, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.101196 5 Li s 131 -8.028852 7 Li s + 127 -3.154545 7 Li s 69 3.079942 5 Li s + 53 -2.554383 4 H s 33 2.491032 2 H s + 71 -2.327738 5 Li py 129 2.331455 7 Li py + 76 1.808738 5 Li pz 134 1.791248 7 Li pz + + Vector 57 Occ=0.000000D+00 E= 8.306390D-02 + MO Center= 6.0D-04, 3.3D-01, 4.8D-03, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -19.991773 7 Li s 73 19.879566 5 Li s + 127 5.931817 7 Li s 69 -5.874064 5 Li s + 53 5.351248 4 H s 33 -5.308674 2 H s + 134 3.043036 7 Li pz 74 -2.976353 5 Li px + 76 2.915668 5 Li pz 132 -2.894907 7 Li px + + Vector 58 Occ=0.000000D+00 E= 1.005770D-01 + MO Center= 2.8D-03, -3.8D-01, 3.8D-03, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -10.709706 5 Li s 127 -10.744150 7 Li s + 102 10.327428 6 Li s 14 9.930793 1 Li s + 73 -9.719207 5 Li s 131 -9.722874 7 Li s + 33 6.719152 2 H s 53 6.710735 4 H s + 43 5.216033 3 H s 150 5.091012 8 H s + + Vector 59 Occ=0.000000D+00 E= 1.123639D-01 + MO Center= -8.2D-03, -4.2D-01, -9.1D-03, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 49.162551 1 Li s 102 -49.330189 6 Li s + 10 12.704968 1 Li s 98 -12.680826 6 Li s + 15 5.483279 1 Li px 17 5.422703 1 Li pz + 103 5.358765 6 Li px 105 5.259147 6 Li pz + 104 -4.361136 6 Li py 11 4.235740 1 Li px + + Vector 60 Occ=0.000000D+00 E= 1.280654D-01 + MO Center= -5.7D-04, 2.5D-01, 4.0D-03, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.821454 6 Li s 131 -4.581215 7 Li s + 73 -4.552812 5 Li s 14 4.424137 1 Li s + 65 2.974503 5 Li s 123 2.987646 7 Li s + 126 -2.612547 7 Li pz 66 -2.557346 5 Li px + 68 2.565977 5 Li pz 124 2.539179 7 Li px + + Vector 61 Occ=0.000000D+00 E= 1.685239D-01 + MO Center= -7.4D-03, -6.8D-01, -1.1D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.028989 6 Li s 14 7.435744 1 Li s + 73 -7.429565 5 Li s 131 -7.452874 7 Li s + 69 -7.281835 5 Li s 127 -7.298084 7 Li s + 98 5.928810 6 Li s 10 5.724447 1 Li s + 100 2.961348 6 Li py 12 2.833731 1 Li py + + Vector 62 Occ=0.000000D+00 E= 1.725304D-01 + MO Center= 1.1D-02, 5.6D-01, 9.6D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.786299 5 Li dxy 145 -0.775074 7 Li dyz + 142 -0.750356 7 Li dxy 87 0.732261 5 Li dyz + 88 0.488493 5 Li dzz 141 -0.485115 7 Li dxx + 83 -0.453000 5 Li dxx 146 0.448864 7 Li dzz + 116 0.224953 6 Li dyz 9 0.223798 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 1.952911D-01 + MO Center= -4.2D-02, -6.9D-01, -2.1D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.669270 1 Li s 102 -6.683689 6 Li s + 98 2.715312 6 Li s 10 -2.419166 1 Li s + 42 2.409200 3 H s 149 -2.382375 8 H s + 43 2.128213 3 H s 150 -2.116566 8 H s + 97 -1.162123 6 Li pz 7 -1.084040 1 Li px + + Vector 64 Occ=0.000000D+00 E= 1.954686D-01 + MO Center= 4.6D-03, -2.8D-01, -2.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.935579 6 Li s 14 -0.913273 1 Li s + 95 0.848315 6 Li px 9 0.832712 1 Li pz + 28 -0.580629 1 Li dyz 97 -0.564186 6 Li pz + 7 -0.551886 1 Li px 25 0.541645 1 Li dxy + 113 -0.544046 6 Li dxy 83 0.517741 5 Li dxx + + Vector 65 Occ=0.000000D+00 E= 1.982793D-01 + MO Center= 9.1D-03, 3.8D-01, 7.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.157163 5 Li s 131 3.166932 7 Li s + 33 2.931414 2 H s 53 -2.938821 4 H s + 32 0.902476 2 H s 52 -0.892200 4 H s + 69 0.823429 5 Li s 65 0.815361 5 Li s + 123 -0.810539 7 Li s 127 -0.784933 7 Li s + + Vector 66 Occ=0.000000D+00 E= 2.271262D-01 + MO Center= -6.1D-03, -3.9D-01, -9.8D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.988055 5 Li s 131 -5.989388 7 Li s + 33 -4.420644 2 H s 53 4.426849 4 H s + 127 1.836596 7 Li s 69 -1.817620 5 Li s + 52 1.730532 4 H s 32 -1.706989 2 H s + 65 -1.402878 5 Li s 123 1.398645 7 Li s + + Vector 67 Occ=0.000000D+00 E= 2.321842D-01 + MO Center= 2.5D-02, -3.1D-01, 2.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.810663 6 Li s 10 5.759265 1 Li s + 32 -5.393314 2 H s 52 -5.374384 4 H s + 69 -4.371328 5 Li s 127 -4.344439 7 Li s + 125 -2.614777 7 Li py 67 -2.593551 5 Li py + 33 -2.355804 2 H s 53 -2.348105 4 H s + + Vector 68 Occ=0.000000D+00 E= 2.441314D-01 + MO Center= -1.9D-02, -6.2D-02, -1.5D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.979574 1 Li s 131 -9.669197 7 Li s + 73 -9.587382 5 Li s 102 9.117071 6 Li s + 69 5.337216 5 Li s 127 5.357702 7 Li s + 123 4.357734 7 Li s 65 4.331393 5 Li s + 10 -4.016909 1 Li s 98 -4.006757 6 Li s + + Vector 69 Occ=0.000000D+00 E= 2.529435D-01 + MO Center= -4.2D-03, -8.6D-01, -8.3D-03, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -33.275817 6 Li s 14 33.024049 1 Li s + 94 8.233650 6 Li s 6 -8.164024 1 Li s + 7 -6.162437 1 Li px 95 -6.155439 6 Li px + 9 -6.075094 1 Li pz 97 -6.038969 6 Li pz + 15 3.580238 1 Li px 17 3.537186 1 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.571784D-01 + MO Center= -6.6D-03, 2.7D-02, -3.9D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.134696 5 Li s 127 8.132045 7 Li s + 10 -3.699346 1 Li s 98 -3.522416 6 Li s + 43 -3.258762 3 H s 150 -3.098606 8 H s + 33 -2.676726 2 H s 53 -2.676358 4 H s + 65 2.047347 5 Li s 123 2.050713 7 Li s + + Vector 71 Occ=0.000000D+00 E= 2.618394D-01 + MO Center= 1.4D-02, 8.3D-01, 1.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -6.482432 7 Li s 73 6.420911 5 Li s + 127 -4.754536 7 Li s 69 4.725331 5 Li s + 33 -2.283198 2 H s 53 2.275310 4 H s + 72 1.885933 5 Li pz 130 1.888039 7 Li pz + 128 -1.863461 7 Li px 70 -1.844572 5 Li px + + Vector 72 Occ=0.000000D+00 E= 2.694568D-01 + MO Center= -6.4D-03, -5.6D-01, -9.9D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.075867 6 Li dxx 117 -1.077292 6 Li dzz + 24 1.069234 1 Li dxx 29 -1.065992 1 Li dzz + 70 -0.502712 5 Li px 130 0.503728 7 Li pz + 9 -0.432661 1 Li pz 7 0.421294 1 Li px + 97 0.423253 6 Li pz 72 -0.409687 5 Li pz + + Vector 73 Occ=0.000000D+00 E= 2.894765D-01 + MO Center= -4.5D-02, 2.8D-01, -3.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.752082 1 Li s 131 -7.056191 7 Li s + 73 -6.987713 5 Li s 123 4.372554 7 Li s + 65 4.347464 5 Li s 102 3.901941 6 Li s + 8 -3.816174 1 Li py 126 -3.768520 7 Li pz + 66 -3.684567 5 Li px 96 -3.676577 6 Li py + + Vector 74 Occ=0.000000D+00 E= 2.922146D-01 + MO Center= 4.6D-02, 6.6D-02, 4.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.887280 6 Li s 14 -19.750660 1 Li s + 94 -4.832769 6 Li s 6 4.170541 1 Li s + 95 3.898806 6 Li px 97 3.827218 6 Li pz + 7 3.494283 1 Li px 9 3.442752 1 Li pz + 98 -3.346656 6 Li s 43 3.220366 3 H s + + Vector 75 Occ=0.000000D+00 E= 3.042461D-01 + MO Center= -1.8D-02, -1.1D-01, -1.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -9.104025 1 Li s 102 9.001526 6 Li s + 98 -8.702247 6 Li s 10 8.643261 1 Li s + 149 3.520705 8 H s 42 -3.243555 3 H s + 6 1.823640 1 Li s 11 1.680815 1 Li px + 13 1.658572 1 Li pz 99 1.643859 6 Li px + + Vector 76 Occ=0.000000D+00 E= 3.180448D-01 + MO Center= 6.3D-03, -1.6D-01, -8.5D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.665659 5 Li s 131 -12.682142 7 Li s + 97 -3.222143 6 Li pz 9 -3.170156 1 Li pz + 95 3.154320 6 Li px 7 3.114816 1 Li px + 126 -2.693340 7 Li pz 66 2.679386 5 Li px + 67 2.690244 5 Li py 125 -2.687909 7 Li py + + Vector 77 Occ=0.000000D+00 E= 3.203465D-01 + MO Center= 2.8D-02, 6.4D-01, 3.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -5.926761 7 Li s 69 -5.871923 5 Li s + 43 5.572915 3 H s 150 5.406987 8 H s + 10 3.402600 1 Li s 14 -2.722856 1 Li s + 98 2.665881 6 Li s 131 2.602476 7 Li s + 32 -2.546788 2 H s 52 -2.536287 4 H s + + Vector 78 Occ=0.000000D+00 E= 3.460747D-01 + MO Center= -5.4D-03, 8.5D-01, -6.2D-04, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.335586 5 Li s 131 -7.371068 7 Li s + 32 -4.876458 2 H s 52 4.875155 4 H s + 65 -3.644338 5 Li s 123 3.644598 7 Li s + 67 3.606887 5 Li py 125 -3.617070 7 Li py + 69 -2.751867 5 Li s 127 2.722729 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.591834D-01 + MO Center= -9.2D-02, -4.2D-01, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.782784 7 Li s 95 -1.512868 6 Li px + 97 1.508410 6 Li pz 11 -1.474864 1 Li px + 13 1.473127 1 Li pz 68 1.346017 5 Li pz + 17 -1.261422 1 Li pz 124 -1.259666 7 Li px + 73 -1.232904 5 Li s 7 1.201981 1 Li px + + Vector 80 Occ=0.000000D+00 E= 3.601313D-01 + MO Center= 5.4D-02, 7.8D-01, 3.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.305848 6 Li s 131 -7.161195 7 Li s + 73 -7.023746 5 Li s 14 6.371160 1 Li s + 149 3.746507 8 H s 42 3.675451 3 H s + 67 -2.711253 5 Li py 125 -2.709209 7 Li py + 69 -1.853452 5 Li s 127 -1.773565 7 Li s + + Vector 81 Occ=0.000000D+00 E= 3.602795D-01 + MO Center= 7.0D-02, -1.5D-01, 1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.071217 5 Li s 131 -6.690495 7 Li s + 127 3.642929 7 Li s 69 -3.567135 5 Li s + 123 2.105753 7 Li s 65 -2.044575 5 Li s + 126 -1.887174 7 Li pz 66 1.810966 5 Li px + 124 1.427636 7 Li px 75 -1.413890 5 Li py + + Vector 82 Occ=0.000000D+00 E= 3.643413D-01 + MO Center= -2.3D-02, 4.6D-02, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 16.414808 1 Li s 102 -15.300259 6 Li s + 10 2.561082 1 Li s 98 -2.566634 6 Li s + 15 2.450329 1 Li px 17 2.433180 1 Li pz + 103 2.338149 6 Li px 105 2.332245 6 Li pz + 12 1.956785 1 Li py 8 -1.908134 1 Li py + + Vector 83 Occ=0.000000D+00 E= 3.746707D-01 + MO Center= 1.3D-02, -3.4D-01, 1.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 9.206209 6 Li s 14 8.989809 1 Li s + 73 -8.700287 5 Li s 131 -8.693149 7 Li s + 98 -3.398184 6 Li s 33 2.497061 2 H s + 53 2.481211 4 H s 94 -2.425994 6 Li s + 10 -2.354122 1 Li s 6 -2.314719 1 Li s + + Vector 84 Occ=0.000000D+00 E= 3.887604D-01 + MO Center= -7.0D-03, -5.3D-01, -1.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.395520 1 Li s 98 -8.991635 6 Li s + 102 -4.147178 6 Li s 8 3.478656 1 Li py + 96 -3.199452 6 Li py 14 3.061097 1 Li s + 99 2.610993 6 Li px 101 2.556236 6 Li pz + 11 2.487785 1 Li px 13 2.452287 1 Li pz + + Vector 85 Occ=0.000000D+00 E= 3.916094D-01 + MO Center= -3.9D-02, -7.1D-01, -2.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.920841 2 H s 53 3.890308 4 H s + 127 -2.344205 7 Li s 69 -2.321532 5 Li s + 94 2.106198 6 Li s 98 2.104802 6 Li s + 32 -1.956006 2 H s 149 1.901227 8 H s + 6 1.727372 1 Li s 52 -1.717977 4 H s + + Vector 86 Occ=0.000000D+00 E= 3.944071D-01 + MO Center= -2.2D-02, -4.9D-01, -4.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -7.834493 4 H s 32 7.735793 2 H s + 97 -2.611662 6 Li pz 95 2.538696 6 Li px + 7 2.386997 1 Li px 9 -2.397835 1 Li pz + 131 -2.323147 7 Li s 73 2.303698 5 Li s + 53 1.595476 4 H s 29 -1.499639 1 Li dzz + + Vector 87 Occ=0.000000D+00 E= 3.956790D-01 + MO Center= 3.0D-02, 3.6D-01, 2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 -1.789968 7 Li px 68 1.774426 5 Li pz + 66 1.743807 5 Li px 126 -1.721625 7 Li pz + 28 -1.465136 1 Li dyz 9 -1.440804 1 Li pz + 25 1.428439 1 Li dxy 7 1.413714 1 Li px + 113 -1.301019 6 Li dxy 116 1.306025 6 Li dyz + + Vector 88 Occ=0.000000D+00 E= 4.099026D-01 + MO Center= 4.5D-02, 1.1D-02, 5.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -5.172432 8 H s 42 4.934908 3 H s + 14 -4.308738 1 Li s 102 3.734263 6 Li s + 150 2.660147 8 H s 98 2.588571 6 Li s + 43 -2.050200 3 H s 10 -1.768614 1 Li s + 66 1.434089 5 Li px 126 1.430828 7 Li pz + + Vector 89 Occ=0.000000D+00 E= 4.128087D-01 + MO Center= -1.0D-02, -2.1D-01, -7.4D-03, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.464062 2 H s 53 -3.464172 4 H s + 32 2.094045 2 H s 52 -2.100231 4 H s + 67 -2.065314 5 Li py 125 2.061046 7 Li py + 73 -2.020130 5 Li s 131 2.000404 7 Li s + 86 1.836851 5 Li dyy 144 -1.837229 7 Li dyy + + Vector 90 Occ=0.000000D+00 E= 4.176187D-01 + MO Center= -4.3D-02, 2.6D-01, -3.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.316435 5 Li s 127 11.353665 7 Li s + 10 -7.204433 1 Li s 98 -6.696488 6 Li s + 43 -6.054023 3 H s 150 -5.625728 8 H s + 131 -3.018335 7 Li s 73 -2.988160 5 Li s + 14 2.929731 1 Li s 102 2.748424 6 Li s + + Vector 91 Occ=0.000000D+00 E= 4.402917D-01 + MO Center= -1.0D-01, -1.0D-01, -7.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.959976 1 Li s 149 3.386372 8 H s + 73 -3.108507 5 Li s 131 -3.113923 7 Li s + 10 -2.984256 1 Li s 102 2.253019 6 Li s + 126 2.183088 7 Li pz 42 2.167358 3 H s + 8 2.088939 1 Li py 66 1.922348 5 Li px + + Vector 92 Occ=0.000000D+00 E= 4.412983D-01 + MO Center= 3.2D-01, -3.3D-01, -3.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.100045 1 Li px 97 3.078635 6 Li pz + 43 2.722358 3 H s 9 -2.665804 1 Li pz + 95 -2.668895 6 Li px 150 -2.535633 8 H s + 116 2.198819 6 Li dyz 102 -2.184978 6 Li s + 25 2.133434 1 Li dxy 24 2.019519 1 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.414500D-01 + MO Center= -2.4D-01, 1.3D-01, 3.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.196162 3 H s 150 -3.897051 8 H s + 102 -3.817341 6 Li s 42 -3.526333 3 H s + 98 3.339524 6 Li s 14 2.374197 1 Li s + 9 2.210239 1 Li pz 149 2.183416 8 H s + 95 2.042195 6 Li px 10 -1.951418 1 Li s + + Vector 94 Occ=0.000000D+00 E= 4.598030D-01 + MO Center= 5.2D-03, -3.5D-01, 3.1D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -5.168320 7 Li s 73 5.139178 5 Li s + 67 -3.065596 5 Li py 125 3.051592 7 Li py + 69 -2.818195 5 Li s 127 2.829415 7 Li s + 53 2.209155 4 H s 33 -2.196092 2 H s + 52 -2.174216 4 H s 32 2.161288 2 H s + + Vector 95 Occ=0.000000D+00 E= 4.688861D-01 + MO Center= -1.4D-02, -4.0D-01, -9.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.506655 2 H s 52 4.497704 4 H s + 42 4.090760 3 H s 149 3.976985 8 H s + 33 -3.835077 2 H s 53 -3.818600 4 H s + 102 -2.696196 6 Li s 14 -2.514411 1 Li s + 73 2.520638 5 Li s 131 2.508575 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.893207D-01 + MO Center= -2.9D-03, -3.9D-01, -5.6D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.321503 1 Li s 102 -8.359354 6 Li s + 8 -3.277608 1 Li py 42 -3.284681 3 H s + 149 3.251920 8 H s 96 3.207401 6 Li py + 6 2.996421 1 Li s 94 -2.972896 6 Li s + 10 2.856861 1 Li s 98 -2.818183 6 Li s + + Vector 97 Occ=0.000000D+00 E= 5.245336D-01 + MO Center= 1.5D-02, 2.8D-01, 1.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.949178 6 Li s 73 -4.603115 5 Li s + 131 -4.604406 7 Li s 14 4.191040 1 Li s + 67 -3.946740 5 Li py 96 -3.926930 6 Li py + 125 -3.916919 7 Li py 8 -3.657660 1 Li py + 126 -3.406905 7 Li pz 66 -3.332511 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.742564D-01 + MO Center= -2.4D-02, -8.9D-01, -2.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.418752 1 Li s 102 -23.119964 6 Li s + 7 -7.175031 1 Li px 9 -7.074299 1 Li pz + 6 -6.961080 1 Li s 95 -6.989193 6 Li px + 94 6.881926 6 Li s 97 -6.861991 6 Li pz + 26 -4.021792 1 Li dxz 114 3.899432 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.218660D-01 + MO Center= 4.1D-03, 4.3D-01, 1.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.798677 7 Li s 73 11.662086 5 Li s + 126 -4.091006 7 Li pz 66 3.963470 5 Li px + 68 -3.882093 5 Li pz 124 3.877250 7 Li px + 67 3.849328 5 Li py 125 -3.836565 7 Li py + 143 -2.768108 7 Li dxz 85 2.727642 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.359626D-01 + MO Center= 7.8D-03, 2.4D-01, 4.6D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.560867 6 Li s 14 7.459246 1 Li s + 73 -7.418422 5 Li s 131 -7.296165 7 Li s + 65 4.678851 5 Li s 123 4.695325 7 Li s + 42 -3.660745 3 H s 149 -3.551346 8 H s + 96 -3.484050 6 Li py 66 -3.420450 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.963183D-01 + MO Center= 3.3D-02, 9.7D-01, 3.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.317718 2 H s 52 -3.323924 4 H s + 67 -2.270079 5 Li py 125 2.263405 7 Li py + 73 -1.967416 5 Li s 131 1.964629 7 Li s + 86 1.706792 5 Li dyy 144 -1.696548 7 Li dyy + 145 -1.395658 7 Li dyz 84 1.362736 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.292832D-01 + MO Center= 6.8D-03, 2.6D-01, 5.4D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.333499 5 Li s 127 3.334751 7 Li s + 6 -2.952825 1 Li s 94 -2.899220 6 Li s + 42 -2.054165 3 H s 102 -1.935966 6 Li s + 149 -1.913672 8 H s 126 -1.891520 7 Li pz + 66 -1.857451 5 Li px 68 1.857440 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.313916D-01 + MO Center= -5.6D-03, 6.9D-01, 3.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.753951 6 Li pz 95 -0.743085 6 Li px + 9 -0.730892 1 Li pz 7 0.717896 1 Li px + 49 -0.653658 3 H pz 47 0.642513 3 H px + 156 0.623477 8 H pz 154 -0.613535 8 H px + 88 0.539815 5 Li dzz 68 0.534343 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 8.451643D-01 + MO Center= -3.6D-04, -6.2D-01, -8.0D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.975172 6 Li s 14 3.805430 1 Li s + 98 2.630921 6 Li s 10 -2.572793 1 Li s + 43 1.344274 3 H s 94 -1.347340 6 Li s + 115 1.345636 6 Li dyy 96 1.315448 6 Li py + 150 -1.311924 8 H s 6 1.239433 1 Li s + + Vector 105 Occ=0.000000D+00 E= 8.473594D-01 + MO Center= 1.7D-03, -7.1D-01, 1.7D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.975150 2 H s 52 -2.985381 4 H s + 127 -0.962766 7 Li s 69 0.932171 5 Li s + 65 -0.879420 5 Li s 97 -0.877373 6 Li pz + 123 0.875885 7 Li s 95 0.863280 6 Li px + 9 -0.808515 1 Li pz 112 -0.806757 6 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.844222D-01 + MO Center= -1.3D-02, -3.4D-01, -1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039457 1 Li pz 7 1.023775 1 Li px + 97 0.990302 6 Li pz 24 0.970014 1 Li dxx + 29 -0.973854 1 Li dzz 95 -0.974227 6 Li px + 112 0.934955 6 Li dxx 117 -0.935766 6 Li dzz + 57 0.541537 4 H px 39 -0.534264 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.030173D-01 + MO Center= 1.4D-02, 7.7D-01, 2.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.778433 6 Li s 73 -3.538531 5 Li s + 131 -3.542968 7 Li s 14 3.458260 1 Li s + 149 2.317874 8 H s 42 2.207893 3 H s + 43 -2.077828 3 H s 150 -2.035716 8 H s + 6 1.876561 1 Li s 94 1.756227 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.552899D-01 + MO Center= -4.7D-03, -2.8D-01, -9.5D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.493351 2 H s 52 -4.502368 4 H s + 65 1.900191 5 Li s 123 -1.903735 7 Li s + 33 -1.784392 2 H s 53 1.777901 4 H s + 67 -1.307017 5 Li py 125 1.288889 7 Li py + 85 -1.189767 5 Li dxz 143 1.189805 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.605682D-01 + MO Center= 2.6D-02, 9.0D-01, 3.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.752688 1 Li s 102 -15.748713 6 Li s + 42 2.963508 3 H s 149 -2.927127 8 H s + 7 -2.499985 1 Li px 9 -2.456357 1 Li pz + 95 -2.342240 6 Li px 97 -2.283051 6 Li pz + 96 2.202723 6 Li py 8 -2.039295 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.694541D-01 + MO Center= -1.7D-02, -4.9D-01, -1.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 2.537797 6 Li s 6 2.227086 1 Li s + 69 -2.035237 5 Li s 127 -2.037202 7 Li s + 102 -1.697184 6 Li s 14 1.606928 1 Li s + 53 1.440037 4 H s 33 1.428338 2 H s + 27 -1.163388 1 Li dyy 115 -0.900322 6 Li dyy + + Vector 111 Occ=0.000000D+00 E= 1.059892D+00 + MO Center= -2.4D-03, -9.0D-02, -2.2D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.131801 5 Li s 123 4.132399 7 Li s + 32 -3.658580 2 H s 52 -3.653972 4 H s + 69 -2.430663 5 Li s 127 -2.440272 7 Li s + 10 2.031540 1 Li s 98 1.993827 6 Li s + 149 -1.989864 8 H s 42 -1.944265 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.078416D+00 + MO Center= -1.4D-02, -7.8D-01, -1.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.911657 2 H s 52 1.906943 4 H s + 69 1.718962 5 Li s 127 1.723030 7 Li s + 10 -1.181793 1 Li s 43 -1.175738 3 H s + 98 -1.174002 6 Li s 150 -1.140975 8 H s + 108 -1.135208 6 Li dxz 20 -1.123770 1 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.120081D+00 + MO Center= 1.4D-02, 4.9D-01, 2.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.852232 1 Li s 102 -4.811244 6 Li s + 6 2.674616 1 Li s 94 -2.575715 6 Li s + 41 2.519103 3 H s 148 -2.522516 8 H s + 10 1.643961 1 Li s 98 -1.621453 6 Li s + 149 -1.314444 8 H s 42 1.294484 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.140587D+00 + MO Center= 6.2D-03, -3.1D-01, -3.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.715170 1 Li dyz 110 0.709485 6 Li dyz + 19 0.699822 1 Li dxy 107 -0.700817 6 Li dxy + 136 -0.605948 7 Li dxy 81 0.599178 5 Li dyz + 78 0.594637 5 Li dxy 139 -0.575391 7 Li dyz + 116 -0.522759 6 Li dyz 28 0.512105 1 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.154661D+00 + MO Center= 4.0D-02, 6.1D-01, 3.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.676539 1 Li s 102 -3.472598 6 Li s + 98 -2.173403 6 Li s 10 1.886758 1 Li s + 41 -1.403568 3 H s 148 1.381154 8 H s + 150 1.343188 8 H s 43 -1.272669 3 H s + 149 0.998085 8 H s 115 0.865490 6 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.163072D+00 + MO Center= -2.0D-02, -3.3D-02, -3.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.680868 1 Li s 94 3.643345 6 Li s + 102 -3.310063 6 Li s 73 3.171299 5 Li s + 131 3.121623 7 Li s 14 -3.030510 1 Li s + 10 2.625250 1 Li s 98 2.431069 6 Li s + 65 -1.932305 5 Li s 123 -1.797392 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.170864D+00 + MO Center= -2.5D-02, -3.6D-02, -1.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.999606 7 Li s 65 4.945745 5 Li s + 127 -2.263407 7 Li s 69 2.229146 5 Li s + 131 1.856618 7 Li s 73 -1.773877 5 Li s + 141 1.560264 7 Li dxx 88 -1.545286 5 Li dzz + 83 -1.534298 5 Li dxx 146 1.538210 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.209563D+00 + MO Center= 7.7D-03, -2.3D-01, 6.6D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.160150 1 Li px 9 -1.161661 1 Li pz + 116 1.119021 6 Li dyz 25 1.088896 1 Li dxy + 28 -1.084064 1 Li dyz 113 -1.086237 6 Li dxy + 97 1.078918 6 Li pz 95 -1.050115 6 Li px + 84 -0.908406 5 Li dxy 145 0.886813 7 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.212632D+00 + MO Center= 2.1D-03, 4.4D-01, 1.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.888588 7 Li s 73 1.855538 5 Li s + 123 1.475835 7 Li s 65 -1.425723 5 Li s + 68 -1.424389 5 Li pz 53 -1.414620 4 H s + 124 1.412470 7 Li px 33 1.400007 2 H s + 126 -1.374918 7 Li pz 66 1.334516 5 Li px + + Vector 120 Occ=0.000000D+00 E= 1.227548D+00 + MO Center= 2.3D-03, -9.6D-01, -4.6D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 4.143150 6 Li s 14 -3.898929 1 Li s + 94 -3.686580 6 Li s 6 3.630496 1 Li s + 98 -3.399972 6 Li s 10 3.143890 1 Li s + 96 -1.590013 6 Li py 113 1.403740 6 Li dxy + 8 1.395617 1 Li py 116 1.366169 6 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.229400D+00 + MO Center= -1.4D-03, 7.0D-01, -2.6D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.680231 5 Li s 127 5.683405 7 Li s + 65 3.767108 5 Li s 123 3.765977 7 Li s + 43 -3.403489 3 H s 10 -3.264076 1 Li s + 150 -3.211366 8 H s 98 -3.036992 6 Li s + 14 2.641856 1 Li s 73 -2.407965 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.290350D+00 + MO Center= 2.2D-04, -2.8D-01, 1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.410007 1 Li s 102 -2.378496 6 Li s + 94 2.057101 6 Li s 6 -1.900021 1 Li s + 10 -1.054626 1 Li s 96 1.055706 6 Li py + 8 -0.995615 1 Li py 148 -0.993958 8 H s + 98 0.985928 6 Li s 41 0.967136 3 H s + + Vector 123 Occ=0.000000D+00 E= 1.300521D+00 + MO Center= -3.1D-02, -4.4D-01, -3.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.731644 2 H s 53 2.725929 4 H s + 32 -2.290355 2 H s 52 -2.288257 4 H s + 6 1.576140 1 Li s 94 1.546602 6 Li s + 14 1.243843 1 Li s 131 -1.241720 7 Li s + 73 -1.225560 5 Li s 102 1.194964 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.306677D+00 + MO Center= 1.6D-02, -5.0D-02, 3.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.529796 1 Li dxx 23 -0.522025 1 Li dzz + 111 -0.522921 6 Li dzz 106 0.517916 6 Li dxx + 77 0.485588 5 Li dxx 140 -0.475609 7 Li dzz + 82 -0.473146 5 Li dzz 135 0.472516 7 Li dxx + 156 -0.455059 8 H pz 154 0.442713 8 H px + + Vector 125 Occ=0.000000D+00 E= 1.320423D+00 + MO Center= -1.1D-02, 2.8D-02, -1.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.383768 5 Li s 123 -1.378197 7 Li s + 69 -0.927045 5 Li s 127 0.930579 7 Li s + 79 -0.872755 5 Li dxz 137 0.874446 7 Li dxz + 33 -0.788116 2 H s 53 0.781705 4 H s + 22 -0.627817 1 Li dyz 19 0.616991 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.356399D+00 + MO Center= -4.4D-02, -2.6D-01, -4.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.591599 6 Li s 6 -2.481429 1 Li s + 102 -1.949182 6 Li s 10 -1.631031 1 Li s + 65 -1.415335 5 Li s 123 -1.412086 7 Li s + 115 -1.288466 6 Li dyy 27 1.261120 1 Li dyy + 131 1.157664 7 Li s 95 -1.151381 6 Li px + + Vector 127 Occ=0.000000D+00 E= 1.357031D+00 + MO Center= 3.1D-02, -5.4D-01, 1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.555623 1 Li s 94 -4.240085 6 Li s + 14 -2.012957 1 Li s 98 -1.947820 6 Li s + 27 -1.696408 1 Li dyy 115 1.700470 6 Li dyy + 114 -1.370426 6 Li dxz 7 1.358755 1 Li px + 9 1.328698 1 Li pz 26 1.318202 1 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.362193D+00 + MO Center= 4.5D-03, 1.8D-01, 2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.500083 3 H pz 47 0.482414 3 H px + 154 -0.482157 8 H px 156 0.478999 8 H pz + 111 -0.476554 6 Li dzz 139 -0.475049 7 Li dyz + 78 0.472350 5 Li dxy 18 0.466247 1 Li dxx + 135 -0.445809 7 Li dxx 106 0.443153 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.426841D+00 + MO Center= 1.9D-02, 7.8D-01, 2.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.313961 1 Li s 102 -5.180487 6 Li s + 41 -4.184065 3 H s 148 4.159162 8 H s + 150 -2.696659 8 H s 43 2.670776 3 H s + 42 -2.407788 3 H s 149 2.413112 8 H s + 154 -2.280495 8 H px 47 -2.261210 3 H px + + Vector 130 Occ=0.000000D+00 E= 1.449163D+00 + MO Center= -1.5D-02, -7.3D-01, -2.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.517396 7 Li s 73 4.462639 5 Li s + 123 -2.606854 7 Li s 65 2.533500 5 Li s + 33 -1.482940 2 H s 53 1.484050 4 H s + 144 1.449759 7 Li dyy 86 -1.421024 5 Li dyy + 146 1.367859 7 Li dzz 141 1.329450 7 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.457791D+00 + MO Center= -4.0D-04, -2.8D-01, -2.2D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.553703 1 Li s 94 3.501932 6 Li s + 65 2.753311 5 Li s 123 2.671718 7 Li s + 69 -2.247839 5 Li s 127 -2.233223 7 Li s + 102 -2.156560 6 Li s 73 1.980699 5 Li s + 10 1.858794 1 Li s 131 1.865494 7 Li s + + Vector 132 Occ=0.000000D+00 E= 1.488515D+00 + MO Center= 4.1D-03, 5.7D-01, 1.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.643803 5 Li s 131 -1.629477 7 Li s + 139 -0.817025 7 Li dyz 78 0.786625 5 Li dxy + 81 -0.763081 5 Li dyz 136 0.765168 7 Li dxy + 79 0.551254 5 Li dxz 137 -0.543954 7 Li dxz + 38 0.521676 2 H py 58 -0.519980 4 H py + + Vector 133 Occ=0.000000D+00 E= 1.587939D+00 + MO Center= -2.0D-03, 9.5D-02, -2.6D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.668004 5 Li s 123 12.661845 7 Li s + 6 11.829424 1 Li s 94 11.755321 6 Li s + 86 -4.699370 5 Li dyy 144 -4.698759 7 Li dyy + 88 -4.537823 5 Li dzz 83 -4.514399 5 Li dxx + 141 -4.525418 7 Li dxx 146 -4.526203 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.638161D+00 + MO Center= 1.8D-02, 8.2D-01, 1.1D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.662975 5 Li s 123 -16.611178 7 Li s + 86 -6.629799 5 Li dyy 144 6.601247 7 Li dyy + 83 -6.355537 5 Li dxx 88 -6.336409 5 Li dzz + 146 6.353111 7 Li dzz 141 6.303449 7 Li dxx + 61 -3.125772 5 Li s 119 3.115197 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.694059D+00 + MO Center= 3.9D-02, -4.0D-01, 4.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.125436 6 Li s 6 13.167459 1 Li s + 123 -9.039113 7 Li s 65 -8.946968 5 Li s + 115 -5.933865 6 Li dyy 112 -5.600911 6 Li dxx + 117 -5.596301 6 Li dzz 27 -5.440935 1 Li dyy + 24 -5.166604 1 Li dxx 29 -5.172666 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.705835D+00 + MO Center= -7.1D-02, -1.1D+00, -7.5D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.618889 1 Li s 102 -15.418324 6 Li s + 6 13.947432 1 Li s 94 -13.017165 6 Li s + 24 -6.716009 1 Li dxx 29 -6.694858 1 Li dzz + 112 6.324734 6 Li dxx 117 6.298257 6 Li dzz + 27 -6.108873 1 Li dyy 115 5.754314 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.234239D+00 + MO Center= 4.1D-02, 1.4D+00, 4.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.138161 8 H s 41 5.107299 3 H s + 94 2.953747 6 Li s 6 -2.875071 1 Li s + 42 -2.435767 3 H s 149 2.443467 8 H s + 154 1.342856 8 H px 47 1.334474 3 H px + 156 1.319862 8 H pz 49 1.312396 3 H pz + + Vector 138 Occ=0.000000D+00 E= 2.394734D+00 + MO Center= 9.6D-03, 3.2D-01, 4.2D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.233332 4 H s 32 2.214578 2 H s + 42 -1.606610 3 H s 149 -1.542442 8 H s + 51 -1.422370 4 H s 31 -1.410700 2 H s + 41 1.249171 3 H s 131 1.241281 7 Li s + 102 -1.231474 6 Li s 73 1.223115 5 Li s + + Vector 139 Occ=0.000000D+00 E= 2.471832D+00 + MO Center= -1.7D-02, -8.4D-01, -1.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.968885 2 H s 52 -2.963773 4 H s + 31 -2.092999 2 H s 51 2.093128 4 H s + 131 -1.944845 7 Li s 73 1.934867 5 Li s + 33 -1.323685 2 H s 53 1.323213 4 H s + 30 1.165550 2 H s 50 -1.165305 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.473899D+00 + MO Center= 1.9D-03, 2.5D-01, 1.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.742175 3 H s 102 1.740539 6 Li s + 149 -1.662594 8 H s 73 -1.638027 5 Li s + 131 -1.634885 7 Li s 14 1.621860 1 Li s + 31 1.519899 2 H s 51 1.508871 4 H s + 69 -1.346093 5 Li s 127 -1.349319 7 Li s + + Vector 141 Occ=0.000000D+00 E= 3.062348D+00 MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.228956 3 H s 148 0.228824 8 H s - 40 0.191177 3 H s 147 0.191037 8 H s - 42 0.169275 3 H s 149 0.169042 8 H s + 14 1.713333 1 Li s 69 1.643453 5 Li s + 127 1.646762 7 Li s 131 -1.600085 7 Li s + 73 -1.591434 5 Li s 102 1.448039 6 Li s + 43 -1.181431 3 H s 150 -1.112319 8 H s + 10 -1.106417 1 Li s 98 -1.109721 6 Li s - Vector 6 Occ=1.000000D+00 E=-4.657902D-01 - MO Center= -1.6D-02, -7.8D-01, -2.0D-02, r^2= 3.0D+00 + Vector 142 Occ=0.000000D+00 E= 3.467875D+00 + MO Center= -1.0D-02, -8.8D-01, -2.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.231230 2 H s 52 0.231260 4 H s - 6 0.209020 1 Li s 94 0.206444 6 Li s - 31 0.183963 2 H s 51 0.184070 4 H s + 102 1.638191 6 Li s 14 -1.627437 1 Li s + 6 1.493950 1 Li s 94 -1.473534 6 Li s + 98 1.134950 6 Li s 10 -1.111957 1 Li s + 54 -0.658605 4 H px 34 -0.652927 2 H px + 56 -0.647732 4 H pz 36 -0.643361 2 H pz - Vector 7 Occ=1.000000D+00 E=-4.263443D-01 - MO Center= -1.8D-02, -8.3D-01, -2.1D-02, r^2= 3.4D+00 + Vector 143 Occ=0.000000D+00 E= 3.483169D+00 + MO Center= -2.5D-02, -9.0D-01, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.236395 2 H s 52 -0.236295 4 H s - 31 0.204903 2 H s 51 -0.204834 4 H s - 30 0.158491 2 H s 50 -0.158421 4 H s - 65 -0.158566 5 Li s 123 0.158674 7 Li s + 34 0.666284 2 H px 54 -0.658661 4 H px + 36 0.653007 2 H pz 56 -0.650992 4 H pz + 97 0.635767 6 Li pz 9 -0.631320 1 Li pz + 95 -0.628558 6 Li px 7 0.619094 1 Li px + 37 -0.588974 2 H px 57 0.582131 4 H px - Vector 8 Occ=1.000000D+00 E=-2.919571D-01 - MO Center= 2.3D-02, 9.3D-01, 2.7D-02, r^2= 5.1D+00 + Vector 144 Occ=0.000000D+00 E= 3.519819D+00 + MO Center= -1.9D-02, -9.3D-01, -2.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.464810 3 H s 149 -0.465219 8 H s - 150 -0.419913 8 H s 43 0.416081 3 H s - 98 -0.259662 6 Li s 10 0.254670 1 Li s - 94 -0.240917 6 Li s 6 0.235990 1 Li s + 65 1.235933 5 Li s 123 -1.239210 7 Li s + 73 -0.974194 5 Li s 131 0.974045 7 Li s + 35 -0.776501 2 H py 55 0.779934 4 H py + 38 0.738440 2 H py 58 -0.741548 4 H py + 67 -0.539682 5 Li py 125 0.537705 7 Li py - Vector 9 Occ=0.000000D+00 E=-1.499103D-01 - MO Center= 1.8D-02, 6.1D-01, 1.1D-02, r^2= 1.2D+01 + Vector 145 Occ=0.000000D+00 E= 3.532616D+00 + MO Center= -8.9D-03, -5.7D-01, -1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.555001 6 Li s 98 0.498807 6 Li s - 14 0.487136 1 Li s 131 -0.486129 7 Li s - 73 -0.483092 5 Li s 10 0.470832 1 Li s - 33 -0.402562 2 H s 53 -0.403597 4 H s - 69 0.290123 5 Li s 127 0.286805 7 Li s + 65 1.026476 5 Li s 123 1.024393 7 Li s + 42 0.892167 3 H s 149 0.881569 8 H s + 14 0.860668 1 Li s 35 0.843931 2 H py + 55 0.846368 4 H py 102 0.841578 6 Li s + 73 -0.821912 5 Li s 131 -0.819248 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.324532D-01 - MO Center= 3.3D-02, 1.6D+00, 4.5D-02, r^2= 1.0D+01 + Vector 146 Occ=0.000000D+00 E= 3.589179D+00 + MO Center= 2.4D-03, 1.8D-01, 8.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.088152 5 Li s 127 -1.086847 7 Li s - 65 0.443067 5 Li s 123 -0.441295 7 Li s - 33 0.290070 2 H s 53 -0.289255 4 H s - 73 0.258996 5 Li s 131 -0.257650 7 Li s + 6 1.571685 1 Li s 94 1.540789 6 Li s + 42 1.060863 3 H s 149 1.053884 8 H s + 98 -0.674141 6 Li s 10 -0.663439 1 Li s + 45 0.609910 3 H py 152 0.591540 8 H py + 43 -0.550888 3 H s 150 -0.545240 8 H s - Vector 11 Occ=0.000000D+00 E=-1.246122D-01 - MO Center= -4.7D-03, -2.1D+00, -1.3D-02, r^2= 6.9D+00 + Vector 147 Occ=0.000000D+00 E= 3.598519D+00 + MO Center= -7.9D-03, -6.4D-01, -1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.466083 7 Li s 69 0.458738 5 Li s - 123 0.287917 7 Li s 65 0.285430 5 Li s - 98 -0.284623 6 Li s 43 -0.260655 3 H s - 33 -0.252943 2 H s 53 -0.251054 4 H s - 10 -0.243865 1 Li s 8 0.209842 1 Li py + 52 -1.709447 4 H s 32 1.700906 2 H s + 65 0.975959 5 Li s 123 -0.980252 7 Li s + 53 0.543860 4 H s 33 -0.540689 2 H s + 56 0.537617 4 H pz 34 -0.524887 2 H px + 36 0.510009 2 H pz 54 -0.508819 4 H px - Vector 12 Occ=0.000000D+00 E=-1.200091D-01 - MO Center= -1.4D-01, -1.0D+00, -1.5D-01, r^2= 1.1D+01 + Vector 148 Occ=0.000000D+00 E= 3.660315D+00 + MO Center= 3.8D-02, 1.3D+00, 4.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -1.133156 8 H s 43 1.126612 3 H s - 10 -1.021849 1 Li s 98 0.940416 6 Li s - 149 -0.436045 8 H s 42 0.428478 3 H s - 6 -0.389637 1 Li s 94 0.364067 6 Li s - 14 -0.295612 1 Li s 102 0.238103 6 Li s + 65 1.769857 5 Li s 123 -1.774078 7 Li s + 73 -0.667142 5 Li s 131 0.668083 7 Li s + 153 -0.646720 8 H pz 46 -0.637871 3 H pz + 151 0.636312 8 H px 44 0.627000 3 H px + 52 -0.612777 4 H s 32 0.608871 2 H s - Vector 13 Occ=0.000000D+00 E=-1.187779D-01 - MO Center= -4.1D-03, 2.3D-01, -3.5D-05, r^2= 1.1D+01 + Vector 149 Occ=0.000000D+00 E= 3.771745D+00 + MO Center= 3.2D-02, 1.5D+00, 3.9D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.248227 7 Li px 66 0.246747 5 Li px - 68 0.245072 5 Li pz 126 -0.243017 7 Li pz - 70 0.170433 5 Li px 128 -0.168512 7 Li px - 130 -0.167395 7 Li pz 72 0.166036 5 Li pz - 97 -0.153702 6 Li pz 9 0.151723 1 Li pz + 46 -0.676252 3 H pz 44 0.662819 3 H px + 153 0.663449 8 H pz 49 0.657381 3 H pz + 151 -0.653431 8 H px 47 -0.648792 3 H px + 156 -0.648427 8 H pz 154 0.634151 8 H px + 124 0.162525 7 Li px 68 -0.156073 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.126117D-01 - MO Center= 9.0D-02, 7.3D-01, 9.4D-02, r^2= 1.2D+01 + Vector 150 Occ=0.000000D+00 E= 3.774478D+00 + MO Center= 4.6D-02, 1.5D+00, 5.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.989443 6 Li s 10 0.936083 1 Li s - 131 -0.708419 7 Li s 73 -0.702813 5 Li s - 14 0.678503 1 Li s 102 0.670958 6 Li s - 69 -0.538939 5 Li s 127 -0.540962 7 Li s - 33 -0.481420 2 H s 53 -0.482272 4 H s + 102 -4.450527 6 Li s 14 4.327879 1 Li s + 94 1.450610 6 Li s 6 -1.365846 1 Li s + 149 -1.001104 8 H s 42 0.965464 3 H s + 152 -0.944170 8 H py 45 0.908444 3 H py + 155 0.876073 8 H py 48 -0.861747 3 H py - Vector 15 Occ=0.000000D+00 E=-7.461998D-02 - MO Center= 4.9D-02, 1.4D+00, 3.0D-02, r^2= 2.1D+01 + Vector 151 Occ=0.000000D+00 E= 3.819676D+00 + MO Center= -6.0D-03, 4.9D-02, -1.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.581488 6 Li s 10 0.563555 1 Li s - 33 -0.542174 2 H s 53 -0.540468 4 H s - 131 0.436083 7 Li s 73 0.421925 5 Li s - 14 -0.409595 1 Li s 102 -0.309056 6 Li s - 123 -0.273172 7 Li s 65 -0.270928 5 Li s + 32 2.300719 2 H s 52 2.294344 4 H s + 69 1.461200 5 Li s 127 1.464208 7 Li s + 42 1.291174 3 H s 149 1.247302 8 H s + 102 1.143019 6 Li s 14 1.035718 1 Li s + 73 -1.019288 5 Li s 131 -1.020336 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.809094D-02 - MO Center= -2.2D-02, -6.2D-01, -1.8D-03, r^2= 2.4D+01 + Vector 152 Occ=0.000000D+00 E= 4.287450D+00 + MO Center= 6.7D-03, 6.8D-02, 1.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.080019 5 Li s 131 -1.084160 7 Li s - 69 -0.399483 5 Li s 127 0.397337 7 Li s - 65 -0.336340 5 Li s 75 -0.334144 5 Li py - 133 0.335691 7 Li py 123 0.333678 7 Li s - 68 -0.254645 5 Li pz 124 0.250580 7 Li px + 65 2.603000 5 Li s 123 2.596388 7 Li s + 94 -1.615778 6 Li s 6 -1.577506 1 Li s + 60 -0.894072 5 Li s 118 -0.891336 7 Li s + 61 0.787144 5 Li s 119 0.785113 7 Li s + 89 0.742827 6 Li s 1 0.734729 1 Li s - Vector 17 Occ=0.000000D+00 E=-6.071850D-02 - MO Center= 2.7D-02, 1.8D+00, 3.4D-02, r^2= 3.5D+01 + Vector 153 Occ=0.000000D+00 E= 4.335014D+00 + MO Center= -2.7D-02, -1.1D+00, -3.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.616295 6 Li s 10 1.607487 1 Li s - 150 0.577841 8 H s 43 -0.553462 3 H s - 14 0.476893 1 Li s 102 -0.471228 6 Li s - 94 -0.355345 6 Li s 6 0.350195 1 Li s - 99 0.320941 6 Li px 101 0.317440 6 Li pz + 6 3.393149 1 Li s 94 -3.367871 6 Li s + 14 -1.976248 1 Li s 102 1.959578 6 Li s + 1 -1.158671 1 Li s 89 1.149426 6 Li s + 98 1.078708 6 Li s 10 -1.061300 1 Li s + 2 1.042841 1 Li s 90 -1.035022 6 Li s - Vector 18 Occ=0.000000D+00 E=-5.092701D-02 - MO Center= 2.2D-02, 1.8D-01, 1.7D-02, r^2= 6.5D+01 + Vector 154 Occ=0.000000D+00 E= 4.338823D+00 + MO Center= 1.3D-02, 8.8D-01, 1.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.560881 7 Li s 73 1.534978 5 Li s - 102 -0.797513 6 Li s 14 -0.566757 1 Li s - 103 0.453615 6 Li px 104 -0.451925 6 Li py - 105 0.441236 6 Li pz 15 -0.438488 1 Li px - 17 -0.434999 1 Li pz 16 -0.394643 1 Li py + 65 2.882763 5 Li s 123 -2.884192 7 Li s + 60 -1.157102 5 Li s 118 1.157986 7 Li s + 61 1.021234 5 Li s 119 -1.022450 7 Li s + 80 -0.698035 5 Li dyy 138 0.698060 7 Li dyy + 77 -0.677865 5 Li dxx 82 -0.680502 5 Li dzz - Vector 19 Occ=0.000000D+00 E=-4.433809D-02 - MO Center= 7.5D-02, 1.0D+00, -5.4D-02, r^2= 5.3D+01 + Vector 155 Occ=0.000000D+00 E= 4.398538D+00 + MO Center= -6.5D-03, -3.4D-01, -4.7D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.056296 5 Li s 131 -1.796149 7 Li s - 76 1.044010 5 Li pz 74 -1.037638 5 Li px - 134 1.027546 7 Li pz 132 -0.986730 7 Li px - 69 0.821244 5 Li s 127 -0.801335 7 Li s - 53 -0.486230 4 H s 33 0.483788 2 H s + 6 2.308203 1 Li s 94 2.304776 6 Li s + 123 2.083365 7 Li s 65 2.072936 5 Li s + 1 -0.883764 1 Li s 89 -0.887416 6 Li s + 90 0.725022 6 Li s 2 0.720775 1 Li s + 60 -0.718524 5 Li s 118 -0.720857 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.395005D-02 - MO Center= -2.4D-01, -3.7D+00, -1.3D-01, r^2= 5.7D+01 + Vector 156 Occ=0.000000D+00 E= 4.507577D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.986474 1 Li s 131 -9.678874 7 Li s - 73 -9.356947 5 Li s 102 8.956721 6 Li s - 16 2.398519 1 Li py 104 2.256266 6 Li py - 133 1.402595 7 Li py 75 1.365475 5 Li py - 134 1.350899 7 Li pz 74 1.259391 5 Li px - - Vector 21 Occ=0.000000D+00 E=-4.288755D-02 - MO Center= -2.8D-02, -3.6D+00, -4.7D-02, r^2= 4.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -15.365084 6 Li s 14 14.708874 1 Li s - 104 -2.500820 6 Li py 16 2.180934 1 Li py - 15 2.085654 1 Li px 103 2.015606 6 Li px - 17 1.992589 1 Li pz 105 1.893929 6 Li pz - 43 -1.819864 3 H s 150 1.814801 8 H s - - Vector 22 Occ=0.000000D+00 E=-4.225410D-02 - MO Center= -6.7D-03, 8.6D-01, 9.3D-03, r^2= 5.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -11.894642 7 Li s 73 11.709881 5 Li s - 133 2.550774 7 Li py 75 -2.526266 5 Li py - 17 1.723563 1 Li pz 105 1.683719 6 Li pz - 15 -1.570294 1 Li px 103 -1.573917 6 Li px - 134 1.359018 7 Li pz 74 -1.279482 5 Li px - - Vector 23 Occ=0.000000D+00 E=-4.041017D-02 - MO Center= 3.2D-02, 1.5D+00, 3.5D-02, r^2= 6.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.508926 6 Li s 73 -5.440151 5 Li s - 131 -5.458295 7 Li s 14 5.254170 1 Li s - 75 1.706919 5 Li py 133 1.689991 7 Li py - 15 1.083619 1 Li px 103 -1.084603 6 Li px - 105 -1.072281 6 Li pz 17 1.063173 1 Li pz - - Vector 24 Occ=0.000000D+00 E=-3.923865D-02 - MO Center= 1.1D-02, 5.8D-01, 1.5D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 -1.039654 7 Li px 74 1.028086 5 Li px - 76 1.015934 5 Li pz 134 -1.003465 7 Li pz - 105 -0.371962 6 Li pz 103 0.352029 6 Li px - 17 0.345784 1 Li pz 15 -0.333898 1 Li px - - Vector 25 Occ=0.000000D+00 E=-3.653119D-02 - MO Center= 1.2D-02, -9.1D-01, 5.4D-03, r^2= 4.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 3.071247 6 Li pz 103 -3.045330 6 Li px - 17 -3.019528 1 Li pz 15 2.956687 1 Li px - 132 -2.028060 7 Li px 74 1.997264 5 Li px - 76 1.993202 5 Li pz 134 -1.946030 7 Li pz - 101 0.746492 6 Li pz 13 -0.739222 1 Li pz - - Vector 26 Occ=0.000000D+00 E=-3.447265D-02 - MO Center= 1.2D-02, -1.7D-01, 1.8D-02, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -16.510597 6 Li s 14 16.355858 1 Li s - 103 4.263933 6 Li px 105 4.232537 6 Li pz - 15 4.161930 1 Li px 17 4.059021 1 Li pz - 16 -3.242703 1 Li py 104 2.970719 6 Li py - 132 -1.641189 7 Li px 74 -1.629364 5 Li px - - Vector 27 Occ=0.000000D+00 E=-3.323526D-02 - MO Center= 7.9D-02, 1.6D+00, -1.0D-02, r^2= 6.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.272424 1 Li s 131 -9.007774 7 Li s - 73 -8.512777 5 Li s 102 8.205877 6 Li s - 75 2.290888 5 Li py 133 2.296719 7 Li py - 10 -1.206536 1 Li s 98 -1.126580 6 Li s - 33 0.951607 2 H s 53 0.940083 4 H s - - Vector 28 Occ=0.000000D+00 E=-3.133006D-02 - MO Center= -3.2D-02, 2.7D-02, 2.1D-02, r^2= 7.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -21.617267 7 Li s 73 20.279559 5 Li s - 134 4.333218 7 Li pz 132 -4.266994 7 Li px - 76 4.174145 5 Li pz 74 -4.100169 5 Li px - 53 -0.825718 4 H s 33 0.752505 2 H s - 14 0.723827 1 Li s 75 0.701181 5 Li py - - Vector 29 Occ=0.000000D+00 E=-3.091088D-02 - MO Center= -4.6D-02, 3.4D-01, 7.6D-03, r^2= 5.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -17.591989 5 Li s 102 17.242372 6 Li s - 131 -16.843646 7 Li s 14 16.318232 1 Li s - 133 3.257245 7 Li py 75 3.187400 5 Li py - 10 2.589200 1 Li s 98 2.493922 6 Li s - 74 2.251666 5 Li px 104 2.257764 6 Li py - - Vector 30 Occ=0.000000D+00 E=-3.002230D-02 - MO Center= 4.5D-02, -1.1D+00, 3.2D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 8.197297 6 Li s 14 -7.345348 1 Li s - 150 5.310142 8 H s 43 -5.220710 3 H s - 98 -2.984075 6 Li s 10 2.929191 1 Li s - 104 2.459938 6 Li py 16 -2.217094 1 Li py - 11 1.019897 1 Li px 103 -1.020644 6 Li px - - Vector 31 Occ=0.000000D+00 E=-2.767215D-02 - MO Center= 6.2D-02, 2.3D+00, 6.9D-02, r^2= 8.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -81.945227 6 Li s 14 81.434777 1 Li s - 15 9.324571 1 Li px 17 9.203558 1 Li pz - 103 9.176911 6 Li px 105 9.007492 6 Li pz - 104 -6.006281 6 Li py 16 5.346371 1 Li py - 132 3.384787 7 Li px 74 3.331971 5 Li px - - Vector 32 Occ=0.000000D+00 E=-2.296695D-02 - MO Center= -4.1D-02, -2.6D+00, -7.0D-02, r^2= 5.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -39.620458 7 Li s 102 38.006128 6 Li s - 14 37.188014 1 Li s 73 -34.548003 5 Li s - 104 7.050304 6 Li py 16 6.808075 1 Li py - 133 5.847581 7 Li py 75 4.872323 5 Li py - 17 3.887408 1 Li pz 103 -3.743117 6 Li px - - Vector 33 Occ=0.000000D+00 E=-2.219855D-02 - MO Center= -6.5D-02, -2.0D+00, -6.4D-02, r^2= 6.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 32.064084 5 Li s 131 -27.337427 7 Li s - 75 -6.601394 5 Li py 133 5.903336 7 Li py - 15 -4.688734 1 Li px 105 4.655237 6 Li pz - 17 4.287644 1 Li pz 103 -4.176781 6 Li px - 69 3.239331 5 Li s 127 -2.961904 7 Li s - - Vector 34 Occ=0.000000D+00 E=-1.639041D-02 - MO Center= 3.8D-03, -2.7D-01, 3.5D-03, r^2= 6.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 105 5.240456 6 Li pz 103 -5.207674 6 Li px - 17 -5.138671 1 Li pz 15 5.008206 1 Li px - 132 -3.802888 7 Li px 76 3.750645 5 Li pz - 74 3.665421 5 Li px 134 -3.593915 7 Li pz - 13 1.092924 1 Li pz 101 -1.092574 6 Li pz - - Vector 35 Occ=0.000000D+00 E=-1.389480D-02 - MO Center= -1.2D-02, -9.2D-01, -1.4D-02, r^2= 6.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -23.442487 6 Li s 14 23.098567 1 Li s - 103 5.908784 6 Li px 105 5.835417 6 Li pz - 15 5.719406 1 Li px 17 5.534474 1 Li pz - 16 -5.475333 1 Li py 104 5.031918 6 Li py - 134 -2.386854 7 Li pz 76 -2.327768 5 Li pz - - Vector 36 Occ=0.000000D+00 E=-1.274412D-02 - MO Center= -3.7D-01, 2.9D+00, 4.9D-01, r^2= 7.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 52.070622 7 Li s 73 -46.013735 5 Li s - 134 -7.566599 7 Li pz 132 7.173176 7 Li px - 133 -6.969529 7 Li py 74 6.674999 5 Li px - 76 -6.514657 5 Li pz 75 6.053126 5 Li py - 17 -3.732146 1 Li pz 103 3.527049 6 Li px - - Vector 37 Occ=0.000000D+00 E=-1.174258D-02 - MO Center= -9.2D-02, 8.5D-01, 1.2D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 33.183670 7 Li s 14 -28.507133 1 Li s - 102 -26.346523 6 Li s 73 21.469282 5 Li s - 69 -7.505572 5 Li s 75 -5.395620 5 Li py - 134 -5.156370 7 Li pz 132 4.898549 7 Li px - 104 -4.622878 6 Li py 16 -4.536880 1 Li py - - Vector 38 Occ=0.000000D+00 E=-1.170899D-02 - MO Center= 5.6D-01, 6.5D-01, -5.5D-01, r^2= 5.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 38.790233 5 Li s 14 -27.673144 1 Li s - 102 -25.910956 6 Li s 131 14.596446 7 Li s - 127 -7.360230 7 Li s 74 -5.883082 5 Li px - 76 5.758945 5 Li pz 104 -4.504948 6 Li py - 133 -4.478977 7 Li py 16 -4.441174 1 Li py - - Vector 39 Occ=0.000000D+00 E=-8.924903D-03 - MO Center= -6.2D-02, -6.3D-01, -8.2D-03, r^2= 5.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -13.177095 5 Li s 14 12.730535 1 Li s - 102 12.478012 6 Li s 131 -12.246695 7 Li s - 127 -4.407362 7 Li s 69 -4.354322 5 Li s - 33 3.600620 2 H s 53 3.559704 4 H s - 104 2.860949 6 Li py 16 2.650648 1 Li py - - Vector 40 Occ=0.000000D+00 E=-9.700476D-04 - MO Center= 4.0D-03, -5.8D-01, 1.9D-03, r^2= 6.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -112.597290 6 Li s 14 111.752875 1 Li s - 15 13.598891 1 Li px 17 13.415293 1 Li pz - 103 13.362375 6 Li px 105 13.099942 6 Li pz - 10 10.818770 1 Li s 98 -10.340880 6 Li s - 104 -8.634480 6 Li py 16 7.562460 1 Li py - - Vector 41 Occ=0.000000D+00 E= 3.856997D-03 - MO Center= -4.9D-02, -1.7D+00, -6.1D-02, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 15.908531 6 Li s 73 -12.381038 5 Li s - 131 -12.169709 7 Li s 14 8.929715 1 Li s - 98 7.379684 6 Li s 69 -7.133481 5 Li s - 127 -7.149392 7 Li s 10 6.516374 1 Li s - 100 3.607622 6 Li py 12 3.440649 1 Li py - - Vector 42 Occ=0.000000D+00 E= 1.131279D-02 - MO Center= 6.6D-03, 1.1D-01, 5.9D-03, r^2= 4.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 -0.922538 7 Li px 72 0.916895 5 Li pz - 70 0.877211 5 Li px 130 -0.869497 7 Li pz - 13 0.686311 1 Li pz 101 -0.685955 6 Li pz - 132 0.688026 7 Li px 11 -0.675117 1 Li px - 76 -0.672642 5 Li pz 99 0.673571 6 Li px - - Vector 43 Occ=0.000000D+00 E= 2.320911D-02 - MO Center= 2.5D-02, 1.4D+00, 1.8D-02, r^2= 3.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -22.069267 7 Li s 73 21.915931 5 Li s - 69 -4.382974 5 Li s 127 4.287757 7 Li s - 134 3.937435 7 Li pz 76 3.916385 5 Li pz - 74 -3.860600 5 Li px 132 -3.858240 7 Li px - 53 2.960748 4 H s 33 -2.929859 2 H s - - Vector 44 Occ=0.000000D+00 E= 2.487151D-02 - MO Center= 6.3D-03, -8.9D-01, 8.3D-04, r^2= 4.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 66.569735 1 Li s 102 -66.831191 6 Li s - 10 17.337527 1 Li s 98 -17.419198 6 Li s - 15 7.066188 1 Li px 17 6.968213 1 Li pz - 103 6.923998 6 Li px 105 6.780172 6 Li pz - 11 5.442790 1 Li px 99 5.406309 6 Li px - - Vector 45 Occ=0.000000D+00 E= 2.710941D-02 - MO Center= -1.1D-02, 3.8D-01, 1.2D-02, r^2= 3.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 24.487801 1 Li s 102 24.345587 6 Li s - 73 -24.224143 5 Li s 131 -23.952385 7 Li s - 127 -9.526068 7 Li s 69 -9.448851 5 Li s - 10 5.823353 1 Li s 98 5.778474 6 Li s - 104 4.186851 6 Li py 16 4.061719 1 Li py - - Vector 46 Occ=0.000000D+00 E= 3.810038D-02 - MO Center= 8.9D-02, 4.6D-01, -6.7D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 28.891209 5 Li s 131 -28.834555 7 Li s - 127 -4.710974 7 Li s 53 4.451206 4 H s - 69 4.458785 5 Li s 33 -4.375543 2 H s - 75 -4.111131 5 Li py 133 4.027202 7 Li py - 134 3.193026 7 Li pz 74 -3.131831 5 Li px - - Vector 47 Occ=0.000000D+00 E= 3.853263D-02 - MO Center= -6.4D-02, 2.9D-01, 8.2D-02, r^2= 3.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 6.544282 5 Li s 127 6.327278 7 Li s - 98 -4.370649 6 Li s 10 -4.169172 1 Li s - 102 -3.230350 6 Li s 71 -2.539335 5 Li py - 73 2.541657 5 Li s 129 -2.523854 7 Li py - 14 -2.308580 1 Li s 43 2.289587 3 H s - - Vector 48 Occ=0.000000D+00 E= 4.166508D-02 - MO Center= 2.8D-02, 6.9D-01, 3.5D-02, r^2= 3.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 9.732926 5 Li s 127 9.718750 7 Li s - 102 -8.408496 6 Li s 14 -7.449092 1 Li s - 73 6.854824 5 Li s 131 6.594865 7 Li s - 43 -4.887864 3 H s 150 -4.740408 8 H s - 104 -1.942888 6 Li py 72 1.913679 5 Li pz - - Vector 49 Occ=0.000000D+00 E= 5.148496D-02 - MO Center= -2.5D-02, -2.4D-01, -2.6D-02, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -18.810080 1 Li s 98 -18.485734 6 Li s - 10 18.357815 1 Li s 102 18.087113 6 Li s - 43 -4.933815 3 H s 150 4.951807 8 H s - 100 -4.437627 6 Li py 12 4.144568 1 Li py - 16 -3.284030 1 Li py 104 3.233460 6 Li py - - Vector 50 Occ=0.000000D+00 E= 6.118230D-02 - MO Center= -1.3D-01, -4.2D-01, -2.1D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -2.727825 1 Li px 17 2.692181 1 Li pz - 11 2.614255 1 Li px 13 -2.554016 1 Li pz - 105 -2.478200 6 Li pz 103 2.348260 6 Li px - 101 2.266423 6 Li pz 99 -2.130744 6 Li px - 74 -1.931909 5 Li px 134 1.887964 7 Li pz - - Vector 51 Occ=0.000000D+00 E= 6.163418D-02 - MO Center= -2.5D-02, -7.8D-01, 4.6D-02, r^2= 2.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -25.560323 6 Li s 14 24.309964 1 Li s - 98 16.374067 6 Li s 10 -15.928773 1 Li s - 150 6.158469 8 H s 43 -5.998474 3 H s - 103 3.177950 6 Li px 17 3.048452 1 Li pz - 105 3.047642 6 Li pz 15 2.983345 1 Li px - - Vector 52 Occ=0.000000D+00 E= 6.290671D-02 - MO Center= 1.3D-01, -1.5D+00, 1.3D-01, r^2= 2.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -15.184555 7 Li s 73 14.991694 5 Li s - 127 8.869888 7 Li s 69 -8.697901 5 Li s - 33 4.191486 2 H s 53 -4.164250 4 H s - 99 2.611480 6 Li px 101 -2.614581 6 Li pz - 133 2.545515 7 Li py 75 -2.529812 5 Li py - - Vector 53 Occ=0.000000D+00 E= 6.853361D-02 - MO Center= -1.0D-02, -3.7D-01, -2.1D-02, r^2= 3.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 27.142366 1 Li s 73 -25.883748 5 Li s - 131 -25.562720 7 Li s 102 24.564059 6 Li s - 69 18.050058 5 Li s 127 18.004972 7 Li s - 10 -17.307511 1 Li s 98 -16.767122 6 Li s - 43 -7.560206 3 H s 150 -6.953771 8 H s - - Vector 54 Occ=0.000000D+00 E= 6.940801D-02 - MO Center= -2.3D-02, -1.1D+00, -3.2D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 10.795450 6 Li s 131 -8.996140 7 Li s - 73 -8.930327 5 Li s 33 -7.658080 2 H s - 53 -7.642568 4 H s 14 7.439187 1 Li s - 69 6.798736 5 Li s 127 6.806647 7 Li s - 98 -3.404807 6 Li s 10 -2.505791 1 Li s - - Vector 55 Occ=0.000000D+00 E= 7.150108D-02 - MO Center= -1.0D-02, -9.3D-02, -5.3D-03, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -36.633891 6 Li s 14 36.379631 1 Li s - 98 6.329556 6 Li s 10 -5.604643 1 Li s - 43 5.602640 3 H s 15 5.518995 1 Li px - 103 5.524808 6 Li px 17 5.414473 1 Li pz - 105 5.438022 6 Li pz 150 -5.244459 8 H s - - Vector 56 Occ=0.000000D+00 E= 7.469742D-02 - MO Center= -4.9D-03, -4.1D-01, -1.5D-03, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.305491 5 Li s 131 -13.140877 7 Li s - 134 2.473752 7 Li pz 74 -2.456346 5 Li px - 76 2.453656 5 Li pz 132 -2.409557 7 Li px - 71 -1.859771 5 Li py 129 1.860581 7 Li py - 33 1.814647 2 H s 53 -1.781121 4 H s - - Vector 57 Occ=0.000000D+00 E= 8.412810D-02 - MO Center= 4.4D-03, 6.5D-01, -3.2D-03, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 19.059240 5 Li s 131 -19.008270 7 Li s - 69 -6.888827 5 Li s 127 6.802450 7 Li s - 53 5.699226 4 H s 33 -5.655405 2 H s - 75 -2.750840 5 Li py 134 2.753890 7 Li pz - 133 2.713623 7 Li py 74 -2.699431 5 Li px - - Vector 58 Occ=0.000000D+00 E= 9.982806D-02 - MO Center= 5.7D-03, -1.4D-01, 1.6D-02, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 127 12.040247 7 Li s 69 11.969980 5 Li s - 14 -10.696178 1 Li s 73 10.015327 5 Li s - 102 -10.032557 6 Li s 131 9.895175 7 Li s - 33 -5.913456 2 H s 53 -5.881270 4 H s - 43 -5.417171 3 H s 150 -5.184311 8 H s - - Vector 59 Occ=0.000000D+00 E= 1.128413D-01 - MO Center= -1.4D-02, -3.9D-01, -1.6D-02, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -52.655696 6 Li s 14 52.164799 1 Li s - 10 13.052283 1 Li s 98 -12.994422 6 Li s - 15 5.795047 1 Li px 17 5.718760 1 Li pz - 103 5.701568 6 Li px 105 5.583738 6 Li pz - 104 -4.543648 6 Li py 11 4.288260 1 Li px - - Vector 60 Occ=0.000000D+00 E= 1.290954D-01 - MO Center= -2.7D-03, 1.5D-01, 1.1D-03, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.486665 6 Li s 73 -5.105774 5 Li s - 131 -5.064401 7 Li s 14 4.839691 1 Li s - 65 3.024832 5 Li s 123 3.030747 7 Li s - 96 -2.601429 6 Li py 126 -2.593514 7 Li pz - 68 2.561486 5 Li pz 66 -2.543090 5 Li px - - Vector 61 Occ=0.000000D+00 E= 1.666508D-01 - MO Center= -2.5D-03, -6.8D-01, -7.1D-03, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 9.037570 6 Li s 73 -8.074514 5 Li s - 131 -8.041979 7 Li s 14 7.672856 1 Li s - 69 -7.324582 5 Li s 127 -7.339459 7 Li s - 98 6.343853 6 Li s 10 5.927699 1 Li s - 100 3.044291 6 Li py 12 2.880880 1 Li py - - Vector 62 Occ=0.000000D+00 E= 1.731643D-01 - MO Center= 1.0D-02, 5.2D-01, 1.1D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 0.800378 5 Li dxy 145 -0.792826 7 Li dyz - 142 -0.766317 7 Li dxy 87 0.750082 5 Li dyz - 88 0.479889 5 Li dzz 141 -0.476202 7 Li dxx - 83 -0.444199 5 Li dxx 146 0.439951 7 Li dzz - 97 -0.251806 6 Li pz 9 0.249626 1 Li pz - - Vector 63 Occ=0.000000D+00 E= 1.921225D-01 - MO Center= -2.6D-02, -7.0D-01, -2.8D-02, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.541555 1 Li s 102 -6.570081 6 Li s - 98 2.852784 6 Li s 10 -2.563553 1 Li s - 42 2.382610 3 H s 149 -2.364541 8 H s - 43 2.025848 3 H s 150 -2.004670 8 H s - 95 -1.032874 6 Li px 97 -1.000307 6 Li pz - - Vector 64 Occ=0.000000D+00 E= 1.964417D-01 - MO Center= -1.4D-02, -2.9D-01, -1.6D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 0.761428 6 Li pz 95 -0.742747 6 Li px - 9 -0.713090 1 Li pz 7 0.702470 1 Li px - 28 0.577932 1 Li dyz 25 -0.564787 1 Li dxy - 116 -0.532317 6 Li dyz 113 0.528686 6 Li dxy - 88 0.514317 5 Li dzz 141 -0.515117 7 Li dxx - - Vector 65 Occ=0.000000D+00 E= 1.987123D-01 - MO Center= 1.5D-02, 3.4D-01, 1.2D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 3.293730 5 Li s 131 -3.299173 7 Li s - 33 -2.917960 2 H s 53 2.929427 4 H s - 52 0.939151 4 H s 32 -0.929281 2 H s - 65 -0.853682 5 Li s 123 0.853265 7 Li s - 67 0.792264 5 Li py 86 -0.793309 5 Li dyy - - Vector 66 Occ=0.000000D+00 E= 2.270006D-01 - MO Center= -3.6D-02, -3.8D-01, 2.3D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -6.817566 7 Li s 73 6.719155 5 Li s - 33 -4.736354 2 H s 53 4.271653 4 H s - 32 -2.395927 2 H s 69 -2.215920 5 Li s - 125 -1.783466 7 Li py 123 1.648663 7 Li s - 65 -1.488915 5 Li s 52 1.289668 4 H s - - Vector 67 Occ=0.000000D+00 E= 2.273082D-01 - MO Center= 5.2D-02, -3.1D-01, -7.2D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 6.182976 6 Li s 10 6.053146 1 Li s - 52 -5.486453 4 H s 127 -5.155325 7 Li s - 32 -5.107310 2 H s 69 -4.798685 5 Li s - 67 -2.853648 5 Li py 53 -2.653450 4 H s - 125 -2.564703 7 Li py 42 1.823510 3 H s - - Vector 68 Occ=0.000000D+00 E= 2.442394D-01 - MO Center= -1.9D-02, -9.9D-02, -2.0D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.300261 1 Li s 73 -9.941443 5 Li s - 131 -9.935412 7 Li s 102 9.495658 6 Li s - 69 4.423446 5 Li s 127 4.433085 7 Li s - 65 4.291563 5 Li s 123 4.298955 7 Li s - 98 -3.652545 6 Li s 126 -3.629346 7 Li pz - - Vector 69 Occ=0.000000D+00 E= 2.514504D-01 - MO Center= -4.7D-03, -9.2D-01, -9.3D-03, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -35.061124 6 Li s 14 34.752593 1 Li s - 94 8.848700 6 Li s 6 -8.748863 1 Li s - 7 -6.362286 1 Li px 95 -6.369091 6 Li px - 9 -6.274353 1 Li pz 97 -6.257410 6 Li pz - 15 3.731094 1 Li px 17 3.683350 1 Li pz - - Vector 70 Occ=0.000000D+00 E= 2.581047D-01 - MO Center= -6.4D-03, 5.7D-02, -4.3D-03, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 8.284963 5 Li s 127 8.259823 7 Li s - 10 -3.946496 1 Li s 98 -3.693033 6 Li s - 43 -3.138754 3 H s 150 -2.978090 8 H s - 33 -2.599684 2 H s 53 -2.588868 4 H s - 65 2.472454 5 Li s 123 2.478378 7 Li s - - Vector 71 Occ=0.000000D+00 E= 2.636646D-01 - MO Center= 1.5D-02, 7.9D-01, 1.9D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 6.717927 5 Li s 131 -6.718127 7 Li s - 127 -4.822453 7 Li s 69 4.780127 5 Li s - 53 2.160616 4 H s 33 -2.145251 2 H s - 72 1.915881 5 Li pz 128 -1.899557 7 Li px - 130 1.885522 7 Li pz 70 -1.848002 5 Li px - - Vector 72 Occ=0.000000D+00 E= 2.704479D-01 - MO Center= -2.6D-03, -5.7D-01, -6.3D-03, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.091712 1 Li dxx 29 -1.091505 1 Li dzz - 112 1.091187 6 Li dxx 117 -1.093953 6 Li dzz - 70 -0.569962 5 Li px 130 0.557832 7 Li pz - 9 -0.481316 1 Li pz 7 0.474542 1 Li px - 97 0.443973 6 Li pz 95 -0.440540 6 Li px - - Vector 73 Occ=0.000000D+00 E= 2.890594D-01 - MO Center= -3.4D-02, 2.6D-01, -3.1D-02, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.416658 1 Li s 73 -7.203669 5 Li s - 131 -7.204258 7 Li s 102 4.660516 6 Li s - 65 4.243471 5 Li s 123 4.252458 7 Li s - 8 -3.796398 1 Li py 96 -3.749509 6 Li py - 126 -3.501311 7 Li pz 66 -3.430760 5 Li px - - Vector 74 Occ=0.000000D+00 E= 2.935395D-01 - MO Center= 3.6D-02, 1.1D-02, 3.6D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -21.372456 6 Li s 14 19.546662 1 Li s - 94 4.790802 6 Li s 6 -4.231778 1 Li s - 98 4.126082 6 Li s 10 -3.756545 1 Li s - 95 -3.764020 6 Li px 97 -3.692593 6 Li pz - 7 -3.448381 1 Li px 9 -3.391364 1 Li pz - - Vector 75 Occ=0.000000D+00 E= 3.038828D-01 - MO Center= -1.9D-02, -1.1D-01, -1.8D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -8.859794 6 Li s 10 8.689796 1 Li s - 14 -8.383870 1 Li s 102 8.250861 6 Li s - 149 3.437440 8 H s 42 -3.138579 3 H s - 6 1.766363 1 Li s 11 1.703672 1 Li px - 13 1.683232 1 Li pz 99 1.688049 6 Li px - - Vector 76 Occ=0.000000D+00 E= 3.132699D-01 - MO Center= 7.5D-03, -1.3D-01, 3.3D-04, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 13.880153 5 Li s 131 -13.858059 7 Li s - 97 -3.277202 6 Li pz 95 3.228833 6 Li px - 67 3.211134 5 Li py 9 -3.175008 1 Li pz - 125 -3.182984 7 Li py 7 3.131012 1 Li px - 126 -2.904592 7 Li pz 68 -2.855037 5 Li pz - - Vector 77 Occ=0.000000D+00 E= 3.190806D-01 - MO Center= 3.1D-02, 6.3D-01, 3.6D-02, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 6.030351 5 Li s 127 6.053298 7 Li s - 43 -5.329364 3 H s 150 -5.173470 8 H s - 10 -3.889420 1 Li s 98 -3.067300 6 Li s - 14 2.869227 1 Li s 131 -2.753590 7 Li s - 73 -2.659199 5 Li s 102 2.646220 6 Li s - - Vector 78 Occ=0.000000D+00 E= 3.453469D-01 - MO Center= -1.9D-02, 8.9D-01, -1.2D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -5.230670 5 Li s 131 5.246413 7 Li s - 32 5.181830 2 H s 52 -5.183715 4 H s - 67 -3.575773 5 Li py 125 3.590273 7 Li py - 65 3.248604 5 Li s 123 -3.250374 7 Li s - 69 1.944113 5 Li s 127 -1.930159 7 Li s - - Vector 79 Occ=0.000000D+00 E= 3.574449D-01 - MO Center= -8.0D-02, -4.5D-01, -9.3D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 97 1.758553 6 Li pz 95 -1.729558 6 Li px - 9 -1.601272 1 Li pz 7 1.577556 1 Li px - 13 1.545488 1 Li pz 11 -1.534546 1 Li px - 68 1.379225 5 Li pz 124 -1.384308 7 Li px - 101 -1.291677 6 Li pz 99 1.267324 6 Li px - - Vector 80 Occ=0.000000D+00 E= 3.604878D-01 - MO Center= 1.9D-01, -3.5D-01, -7.8D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 8.211265 7 Li s 73 -7.321654 5 Li s - 69 4.197980 5 Li s 127 -3.991088 7 Li s - 65 2.792106 5 Li s 123 -2.640897 7 Li s - 66 -1.998726 5 Li px 126 1.882144 7 Li pz - 68 1.685033 5 Li pz 133 -1.504534 7 Li py - - Vector 81 Occ=0.000000D+00 E= 3.610914D-01 - MO Center= 6.9D-02, 4.7D-01, 2.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 14.557909 6 Li s 73 -7.222876 5 Li s - 131 -6.489093 7 Li s 149 3.719977 8 H s - 42 3.309867 3 H s 67 -2.512623 5 Li py - 125 -2.493307 7 Li py 96 -2.162070 6 Li py - 126 2.095869 7 Li pz 66 1.919342 5 Li px - - Vector 82 Occ=0.000000D+00 E= 3.619746D-01 - MO Center= -1.5D-01, 6.0D-02, -9.3D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 17.675892 1 Li s 102 -10.210819 6 Li s - 73 -3.950153 5 Li s 131 -3.250766 7 Li s - 8 -2.761175 1 Li py 15 2.577987 1 Li px - 17 2.465315 1 Li pz 42 2.268793 3 H s - 124 -2.125511 7 Li px 12 1.972340 1 Li py - - Vector 83 Occ=0.000000D+00 E= 3.705461D-01 - MO Center= -5.3D-04, -3.1D-01, 2.7D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.908645 1 Li s 102 8.660910 6 Li s - 73 -8.466388 5 Li s 131 -8.478356 7 Li s - 98 -3.497549 6 Li s 33 3.373929 2 H s - 53 3.360662 4 H s 52 -2.495482 4 H s - 32 -2.470721 2 H s 10 -2.392574 1 Li s - - Vector 84 Occ=0.000000D+00 E= 3.888773D-01 - MO Center= -5.2D-03, -5.9D-01, -1.3D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 3.665312 6 Li s 53 -3.344152 4 H s - 10 -3.314314 1 Li s 33 -3.327063 2 H s - 6 -2.494325 1 Li s 69 2.114700 5 Li s - 127 2.114731 7 Li s 73 -2.000951 5 Li s - 94 -1.995318 6 Li s 131 -1.964904 7 Li s - - Vector 85 Occ=0.000000D+00 E= 3.900174D-01 - MO Center= -2.2D-02, -5.0D-01, -2.8D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -10.149496 6 Li s 10 9.846508 1 Li s - 14 5.387009 1 Li s 102 -5.324336 6 Li s - 8 3.189520 1 Li py 96 -3.093947 6 Li py - 11 2.728824 1 Li px 13 2.697162 1 Li pz - 149 -2.703394 8 H s 99 2.544857 6 Li px - - Vector 86 Occ=0.000000D+00 E= 3.931501D-01 - MO Center= -4.8D-02, -4.8D-01, -4.6D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 7.988995 2 H s 52 -7.968968 4 H s - 73 2.594302 5 Li s 131 -2.606410 7 Li s - 97 -2.533503 6 Li pz 95 2.501906 6 Li px - 9 -2.303264 1 Li pz 7 2.267383 1 Li px - 24 1.522075 1 Li dxx 29 -1.513882 1 Li dzz - - Vector 87 Occ=0.000000D+00 E= 3.961436D-01 - MO Center= 3.2D-02, 2.9D-01, 3.5D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 -1.816464 7 Li px 68 1.774893 5 Li pz - 66 1.753044 5 Li px 126 -1.725805 7 Li pz - 9 -1.518474 1 Li pz 7 1.510410 1 Li px - 28 -1.500894 1 Li dyz 25 1.468916 1 Li dxy - 116 1.288433 6 Li dyz 113 -1.281770 6 Li dxy - - Vector 88 Occ=0.000000D+00 E= 4.098151D-01 - MO Center= 4.3D-02, 1.4D-01, 5.1D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.590015 1 Li s 149 5.234630 8 H s - 102 -5.059520 6 Li s 42 -4.995239 3 H s - 150 -2.947550 8 H s 43 2.411359 3 H s - 98 -2.374069 6 Li s 10 1.586403 1 Li s - 66 -1.485197 5 Li px 126 -1.479181 7 Li pz - - Vector 89 Occ=0.000000D+00 E= 4.148730D-01 - MO Center= -1.8D-02, -8.4D-02, -9.3D-03, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -3.692762 4 H s 33 3.660998 2 H s - 73 -2.618449 5 Li s 131 2.577950 7 Li s - 125 1.974754 7 Li py 67 -1.961112 5 Li py - 144 -1.675404 7 Li dyy 86 1.656652 5 Li dyy - 32 1.020754 2 H s 52 -0.982413 4 H s - - Vector 90 Occ=0.000000D+00 E= 4.219037D-01 - MO Center= -2.5D-02, 2.9D-01, -3.1D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 69 11.934546 5 Li s 127 11.947324 7 Li s - 10 -7.623178 1 Li s 98 -7.384925 6 Li s - 43 -6.013450 3 H s 150 -5.621930 8 H s - 14 2.521476 1 Li s 131 -2.523313 7 Li s - 130 -2.505991 7 Li pz 73 -2.484409 5 Li s - - Vector 91 Occ=0.000000D+00 E= 4.390613D-01 - MO Center= -5.6D-02, -2.0D-01, -6.3D-02, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.419389 1 Li s 73 -2.921196 5 Li s - 131 -2.890762 7 Li s 149 2.779431 8 H s - 10 -2.657208 1 Li s 102 2.365828 6 Li s - 42 2.297158 3 H s 8 2.048751 1 Li py - 66 1.947815 5 Li px 98 -1.873704 6 Li s - - Vector 92 Occ=0.000000D+00 E= 4.410340D-01 - MO Center= 7.4D-02, 5.6D-01, 2.9D-02, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 5.069426 3 H s 102 -4.829580 6 Li s - 150 -4.619065 8 H s 14 4.040816 1 Li s - 42 -3.616453 3 H s 98 2.935971 6 Li s - 149 2.856348 8 H s 96 -2.028648 6 Li py - 115 -1.810381 6 Li dyy 10 -1.784215 1 Li s - - Vector 93 Occ=0.000000D+00 E= 4.415983D-01 - MO Center= -5.9D-02, -6.3D-01, -7.9D-03, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -3.515821 1 Li pz 7 3.435663 1 Li px - 95 -3.434400 6 Li px 97 3.445775 6 Li pz - 116 2.173613 6 Li dyz 28 -2.161308 1 Li dyz - 113 -2.160693 6 Li dxy 25 2.065007 1 Li dxy - 29 -1.762223 1 Li dzz 142 1.706895 7 Li dxy - - Vector 94 Occ=0.000000D+00 E= 4.614400D-01 - MO Center= 2.0D-02, -3.3D-01, 1.5D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 -5.255800 7 Li s 73 5.226838 5 Li s - 67 -3.109997 5 Li py 125 3.106168 7 Li py - 127 3.021521 7 Li s 69 -2.989334 5 Li s - 53 2.216385 4 H s 33 -2.187778 2 H s - 86 2.060121 5 Li dyy 144 -2.052337 7 Li dyy - - Vector 95 Occ=0.000000D+00 E= 4.691552D-01 - MO Center= -2.1D-02, -4.4D-01, -1.0D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 4.659775 2 H s 52 4.640557 4 H s - 33 -3.907751 2 H s 53 -3.884777 4 H s - 42 3.807638 3 H s 149 3.706256 8 H s - 102 -3.051339 6 Li s 14 -2.901614 1 Li s - 73 2.908858 5 Li s 131 2.863936 7 Li s - - Vector 96 Occ=0.000000D+00 E= 4.899632D-01 - MO Center= -2.7D-03, -4.7D-01, -5.4D-03, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 -9.461306 6 Li s 14 9.381503 1 Li s - 96 3.656278 6 Li py 8 -3.612474 1 Li py - 98 -3.625642 6 Li s 10 3.602924 1 Li s - 149 2.944430 8 H s 42 -2.914405 3 H s - 6 2.751841 1 Li s 94 -2.674283 6 Li s - - Vector 97 Occ=0.000000D+00 E= 5.231827D-01 - MO Center= 2.2D-02, 2.8D-01, 2.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 102 5.288528 6 Li s 73 -4.896860 5 Li s - 131 -4.895894 7 Li s 14 4.476365 1 Li s - 67 -4.160230 5 Li py 125 -4.131085 7 Li py - 96 -4.040571 6 Li py 8 -3.758786 1 Li py - 126 -3.273597 7 Li pz 66 -3.200824 5 Li px + 102 -2.023040 6 Li s 14 1.993088 1 Li s + 41 -1.481610 3 H s 42 -1.479420 3 H s + 148 1.482527 8 H s 149 1.477334 8 H s + 43 1.088611 3 H s 150 -1.065749 8 H s + 154 -1.050246 8 H px 47 -1.044497 3 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284880D+00 - MO Center= 1.3D+00, 8.6D-01, -1.2D+00, r^2= 2.6D-01 + Vector 1 Occ=1.000000D+00 E=-2.286707D+00 + MO Center= 1.3D+00, 8.8D-01, -1.3D+00, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.617726 5 Li s 61 0.398456 5 Li s + 60 0.617026 5 Li s 61 0.398064 5 Li s + 65 0.072604 5 Li s 118 0.069268 7 Li s + 86 -0.053916 5 Li dyy 83 -0.052755 5 Li dxx + 88 -0.052708 5 Li dzz 119 0.045304 7 Li s + 66 0.033956 5 Li px 68 -0.033626 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.284676D+00 - MO Center= -1.2D+00, 8.4D-01, 1.3D+00, r^2= 2.6D-01 + Vector 2 Occ=1.000000D+00 E=-2.286546D+00 + MO Center= -1.2D+00, 8.7D-01, 1.3D+00, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.617753 7 Li s 119 0.398333 7 Li s + 118 0.617055 7 Li s 119 0.397928 7 Li s + 123 0.075550 7 Li s 60 -0.069552 5 Li s + 144 -0.054811 7 Li dyy 146 -0.053190 7 Li dzz + 141 -0.052562 7 Li dxx 61 -0.044236 5 Li s + 126 0.033386 7 Li pz 124 -0.031902 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.271757D+00 - MO Center= -2.0D-01, -1.1D+00, -2.0D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.267777D+00 + MO Center= -3.0D-01, -1.1D+00, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.479985 1 Li s 89 0.392478 6 Li s - 2 0.309646 1 Li s 90 0.253683 6 Li s + 1 0.500120 1 Li s 89 0.366526 6 Li s + 2 0.322753 1 Li s 90 0.237346 6 Li s + 6 0.074212 1 Li s 94 0.065391 6 Li s + 24 -0.045210 1 Li dxx 29 -0.045193 1 Li dzz + 27 -0.043959 1 Li dyy 102 -0.039132 6 Li s - Vector 4 Occ=1.000000D+00 E=-2.270955D+00 - MO Center= 1.6D-01, -1.2D+00, 1.5D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.267042D+00 + MO Center= 2.6D-01, -1.1D+00, 2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.480770 6 Li s 1 -0.393429 1 Li s - 90 0.307515 6 Li s 102 0.253118 6 Li s - 2 -0.251184 1 Li s 14 -0.252154 1 Li s + 89 0.500826 6 Li s 1 -0.367483 1 Li s + 90 0.320552 6 Li s 2 -0.234412 1 Li s + 14 -0.235325 1 Li s 102 0.234380 6 Li s + 98 0.075698 6 Li s 10 -0.066873 1 Li s + 112 -0.051501 6 Li dxx 117 -0.051151 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.457575D-01 - MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.486264D-01 + MO Center= 3.5D-02, 1.4D+00, 4.2D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.241172 3 H s 148 0.241365 8 H s - 40 0.185651 3 H s 42 0.185031 3 H s - 147 0.185550 8 H s 149 0.183683 8 H s + 41 0.240711 3 H s 148 0.240722 8 H s + 40 0.186688 3 H s 42 0.185677 3 H s + 147 0.186547 8 H s 149 0.184363 8 H s + 65 0.078684 5 Li s 123 0.078636 7 Li s + 69 0.069271 5 Li s 127 0.069365 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.648782D-01 - MO Center= -1.7D-02, -8.1D-01, -2.1D-02, r^2= 3.0D+00 + Vector 6 Occ=1.000000D+00 E=-4.614315D-01 + MO Center= -1.7D-02, -8.2D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243619 2 H s 52 0.243703 4 H s - 31 0.188259 2 H s 51 0.188390 4 H s - 6 0.184123 1 Li s 94 0.182738 6 Li s + 32 0.244449 2 H s 52 0.244345 4 H s + 31 0.188054 2 H s 51 0.187935 4 H s + 6 0.182018 1 Li s 94 0.181277 6 Li s + 30 0.147983 2 H s 50 0.147904 4 H s + 65 0.103894 5 Li s 123 0.103991 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.266486D-01 - MO Center= -1.9D-02, -8.5D-01, -2.1D-02, r^2= 3.4D+00 + Vector 7 Occ=1.000000D+00 E=-4.216066D-01 + MO Center= -1.6D-02, -8.5D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.259430 2 H s 52 -0.259321 4 H s - 31 0.210278 2 H s 51 -0.210192 4 H s - 30 0.161645 2 H s 50 -0.161556 4 H s + 32 0.261057 2 H s 52 -0.261215 4 H s + 31 0.209497 2 H s 51 -0.209560 4 H s + 30 0.161504 2 H s 50 -0.161575 4 H s + 65 -0.130474 5 Li s 123 0.130371 7 Li s + 73 -0.063311 5 Li s 131 0.063595 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.498632D-01 - MO Center= 3.0D-03, 3.8D-01, 4.5D-03, r^2= 7.6D+00 + Vector 8 Occ=0.000000D+00 E=-1.484771D-01 + MO Center= 1.9D-03, 4.0D-01, 3.8D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.840631 6 Li s 14 0.819440 1 Li s - 42 0.329203 3 H s 149 -0.327265 8 H s - 10 0.263089 1 Li s 98 -0.263916 6 Li s - 6 0.254974 1 Li s 94 -0.253681 6 Li s + 102 -0.866060 6 Li s 14 0.849389 1 Li s + 42 0.332491 3 H s 149 -0.330938 8 H s + 10 0.265896 1 Li s 98 -0.267108 6 Li s + 6 0.247048 1 Li s 94 -0.245308 6 Li s + 43 0.133065 3 H s 150 -0.131556 8 H s - Vector 9 Occ=0.000000D+00 E=-1.201683D-01 - MO Center= 1.1D-02, 2.3D-01, -1.3D-03, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.204431D-01 + MO Center= 2.7D-02, 6.9D-01, 1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.176687 6 Li s 33 0.164608 2 H s - 53 0.164013 4 H s 14 0.152731 1 Li s + 65 0.198541 5 Li s 123 0.195630 7 Li s + 69 0.161577 5 Li s 127 0.158389 7 Li s + 33 0.154091 2 H s 53 0.153460 4 H s + 52 -0.118944 4 H s 32 -0.117981 2 H s + 126 0.107131 7 Li pz 66 0.105331 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.161546D-01 - MO Center= -2.6D-02, -1.7D+00, -5.1D-02, r^2= 8.8D+00 + Vector 10 Occ=0.000000D+00 E=-1.134527D-01 + MO Center= -3.8D-02, -2.1D+00, -5.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.414063 1 Li s 102 0.411055 6 Li s - 73 -0.395611 5 Li s 131 -0.390911 7 Li s - 69 -0.385486 5 Li s 127 -0.380518 7 Li s - 65 -0.335234 5 Li s 123 -0.330606 7 Li s - 10 0.323290 1 Li s 98 0.320240 6 Li s + 14 0.464031 1 Li s 102 0.462207 6 Li s + 73 -0.425291 5 Li s 131 -0.420343 7 Li s + 69 -0.369674 5 Li s 127 -0.365409 7 Li s + 10 0.340423 1 Li s 98 0.333699 6 Li s + 65 -0.307541 5 Li s 123 -0.303772 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.102920D-01 - MO Center= 2.4D-02, 1.5D+00, 6.1D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.106471D-01 + MO Center= 2.3D-02, 1.5D+00, 5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.784235 7 Li s 73 0.775503 5 Li s - 127 -0.526122 7 Li s 69 0.521996 5 Li s - 123 -0.464976 7 Li s 65 0.461406 5 Li s - 32 0.181684 2 H s 52 -0.181351 4 H s - 33 0.152251 2 H s 53 -0.152864 4 H s + 131 -0.760904 7 Li s 73 0.756523 5 Li s + 127 -0.517297 7 Li s 69 0.512986 5 Li s + 123 -0.461797 7 Li s 65 0.458355 5 Li s + 32 0.176797 2 H s 52 -0.176318 4 H s + 33 0.155589 2 H s 53 -0.155903 4 H s - Vector 12 Occ=0.000000D+00 E=-8.964246D-02 - MO Center= -2.0D-02, -1.6D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.893162D-02 + MO Center= -1.8D-02, -1.2D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.220673 1 Li pz 97 0.219357 6 Li pz - 7 0.217581 1 Li px 95 -0.216134 6 Li px - 13 -0.173553 1 Li pz 101 0.173969 6 Li pz - 11 0.171286 1 Li px 99 -0.171419 6 Li px - 124 0.165006 7 Li px 68 -0.163317 5 Li pz + 9 -0.213766 1 Li pz 97 0.212301 6 Li pz + 7 0.210081 1 Li px 95 -0.208613 6 Li px + 13 -0.172164 1 Li pz 101 0.171787 6 Li pz + 11 0.169365 1 Li px 99 -0.168498 6 Li px + 124 0.166714 7 Li px 66 -0.162847 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.612277D-02 - MO Center= -2.9D-01, -1.2D+00, -2.9D-01, r^2= 1.3D+01 + Vector 13 Occ=0.000000D+00 E=-8.483367D-02 + MO Center= -3.1D-01, -1.2D+00, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.737301 1 Li s 102 -1.270927 6 Li s - 10 1.061330 1 Li s 98 -0.957328 6 Li s - 43 -0.864373 3 H s 150 0.794327 8 H s - 6 0.361384 1 Li s 42 -0.350455 3 H s - 149 0.320591 8 H s 94 -0.308297 6 Li s + 14 1.767790 1 Li s 102 -1.263641 6 Li s + 10 1.070097 1 Li s 98 -0.953043 6 Li s + 43 -0.893910 3 H s 150 0.821210 8 H s + 6 0.350069 1 Li s 42 -0.348276 3 H s + 149 0.317047 8 H s 94 -0.298536 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.401584D-02 - MO Center= 2.7D-01, 2.8D-01, 2.7D-01, r^2= 1.4D+01 + Vector 14 Occ=0.000000D+00 E=-8.318532D-02 + MO Center= 3.0D-01, 3.7D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.918955 6 Li s 131 -1.709350 7 Li s - 73 -1.692481 5 Li s 14 1.469570 1 Li s - 98 0.588902 6 Li s 33 -0.470741 2 H s - 53 -0.471020 4 H s 150 -0.411977 8 H s - 16 0.286214 1 Li py 104 0.287252 6 Li py + 102 1.937582 6 Li s 73 -1.700613 5 Li s + 131 -1.708939 7 Li s 14 1.457997 1 Li s + 98 0.604842 6 Li s 33 -0.446374 2 H s + 53 -0.447509 4 H s 150 -0.408534 8 H s + 104 0.295420 6 Li py 16 0.293524 1 Li py - Vector 15 Occ=0.000000D+00 E=-6.293103D-02 - MO Center= 7.5D-02, 1.7D+00, 2.5D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.311163D-02 + MO Center= 7.7D-02, 1.6D+00, 1.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.561996 1 Li s 98 0.530826 6 Li s - 71 0.318204 5 Li py 129 0.316185 7 Li py - 6 0.284806 1 Li s 127 -0.285490 7 Li s - 33 -0.281688 2 H s 53 -0.282729 4 H s - 94 0.278883 6 Li s 69 -0.274004 5 Li s + 10 0.508743 1 Li s 98 0.481701 6 Li s + 71 0.296507 5 Li py 129 0.293823 7 Li py + 6 0.280878 1 Li s 94 0.275710 6 Li s + 33 -0.264673 2 H s 53 -0.265870 4 H s + 43 -0.250332 3 H s 127 -0.243447 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.097897D-02 - MO Center= -3.7D-02, -1.2D+00, 1.1D-02, r^2= 3.0D+01 + Vector 16 Occ=0.000000D+00 E=-6.101312D-02 + MO Center= -3.8D-02, -1.0D+00, 2.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.696115 5 Li s 127 -0.691087 7 Li s - 65 0.322328 5 Li s 123 -0.319561 7 Li s - 133 -0.314963 7 Li py 75 0.309241 5 Li py - 72 0.203819 5 Li pz 128 -0.203356 7 Li px - 130 0.200670 7 Li pz 70 -0.195673 5 Li px + 69 0.649368 5 Li s 127 -0.644639 7 Li s + 133 -0.338670 7 Li py 75 0.332434 5 Li py + 65 0.322767 5 Li s 123 -0.319777 7 Li s + 72 0.203845 5 Li pz 128 -0.203736 7 Li px + 130 0.201014 7 Li pz 70 -0.194835 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.135110D-02 - MO Center= -8.0D-02, 1.6D+00, -7.4D-02, r^2= 5.6D+01 + Vector 17 Occ=0.000000D+00 E=-5.115169D-02 + MO Center= -6.3D-02, 1.7D+00, -5.7D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.123333 6 Li s 14 11.009586 1 Li s - 98 -1.562819 6 Li s 10 1.542463 1 Li s - 15 1.427714 1 Li px 17 1.406346 1 Li pz - 103 1.407201 6 Li px 105 1.382491 6 Li pz - 132 0.655455 7 Li px 76 0.645337 5 Li pz + 102 -10.409667 6 Li s 14 10.328618 1 Li s + 98 -1.538368 6 Li s 10 1.522036 1 Li s + 15 1.337377 1 Li px 17 1.318447 1 Li pz + 103 1.318831 6 Li px 105 1.297128 6 Li pz + 132 0.654438 7 Li px 74 0.641907 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.964111D-02 - MO Center= 8.0D-02, -5.8D-01, 7.0D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.935446D-02 + MO Center= 7.9D-02, -1.1D-01, 7.2D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.189776 7 Li s 73 2.152914 5 Li s - 102 -1.629211 6 Li s 14 -0.995661 1 Li s - 104 -0.656802 6 Li py 16 -0.586121 1 Li py - 103 0.538572 6 Li px 105 0.523978 6 Li pz - 15 -0.478109 1 Li px 17 -0.476383 1 Li pz + 73 1.746915 5 Li s 131 1.748898 7 Li s + 102 -1.120713 6 Li s 14 -0.650545 1 Li s + 104 -0.545259 6 Li py 16 -0.486828 1 Li py + 103 0.486711 6 Li px 105 0.476285 6 Li pz + 15 -0.444623 1 Li px 17 -0.439915 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.278918D-02 - MO Center= 9.1D-02, 3.9D+00, 7.9D-02, r^2= 6.0D+01 + Vector 19 Occ=0.000000D+00 E=-4.282609D-02 + MO Center= 9.8D-02, 4.0D+00, 7.0D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.615191 7 Li s 73 7.570537 5 Li s - 75 -1.771108 5 Li py 133 1.766236 7 Li py - 134 1.573982 7 Li pz 74 -1.539476 5 Li px - 76 1.495401 5 Li pz 132 -1.479073 7 Li px - 69 0.485407 5 Li s 105 0.479553 6 Li pz + 73 7.625002 5 Li s 131 -7.513248 7 Li s + 75 -1.856792 5 Li py 133 1.825609 7 Li py + 134 1.508298 7 Li pz 74 -1.494331 5 Li px + 76 1.443123 5 Li pz 132 -1.413043 7 Li px + 69 0.558402 5 Li s 105 0.558195 6 Li pz - Vector 20 Occ=0.000000D+00 E=-4.242809D-02 - MO Center= -9.5D-02, -3.1D+00, -8.0D-02, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.198168D-02 + MO Center= -1.1D-01, -3.3D+00, -8.4D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.827307 1 Li s 131 -10.745998 7 Li s - 73 -10.400794 5 Li s 102 10.364553 6 Li s - 16 2.567246 1 Li py 104 2.568270 6 Li py - 134 1.586096 7 Li pz 74 1.508270 5 Li px - 132 -1.495652 7 Li px 76 -1.468396 5 Li pz + 14 11.414404 1 Li s 131 -11.315509 7 Li s + 73 -11.141307 5 Li s 102 10.997900 6 Li s + 104 2.682064 6 Li py 16 2.662379 1 Li py + 134 1.634092 7 Li pz 133 1.613152 7 Li py + 75 1.595199 5 Li py 74 1.578381 5 Li px - Vector 21 Occ=0.000000D+00 E=-3.826690D-02 - MO Center= -3.2D-01, -1.9D+00, -3.3D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-3.818531D-02 + MO Center= -1.8D-01, -2.1D+00, -1.8D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.814773 7 Li s 73 11.437223 5 Li s - 133 2.755009 7 Li py 75 -2.671526 5 Li py - 17 2.292682 1 Li pz 15 -2.237018 1 Li px - 103 -2.198492 6 Li px 105 2.144363 6 Li pz - 129 0.532165 7 Li py 71 -0.525085 5 Li py + 73 10.808365 5 Li s 131 -10.830911 7 Li s + 75 -2.467775 5 Li py 133 2.477438 7 Li py + 17 2.177770 1 Li pz 15 -2.128006 1 Li px + 105 2.114915 6 Li pz 103 -2.080675 6 Li px + 129 0.495432 7 Li py 71 -0.492783 5 Li py - Vector 22 Occ=0.000000D+00 E=-3.805171D-02 - MO Center= 2.5D-01, 7.6D-01, 2.5D-01, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.773502D-02 + MO Center= 1.2D-01, 9.2D-01, 1.2D-01, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.350276 7 Li s 134 -1.250893 7 Li pz - 74 1.229273 5 Li px 76 1.183580 5 Li pz - 132 -1.164650 7 Li px 73 -1.110100 5 Li s - 103 0.435073 6 Li px 105 -0.393946 6 Li pz - 133 -0.285258 7 Li py 75 0.212674 5 Li py + 74 1.281285 5 Li px 132 -1.268822 7 Li px + 134 -1.240266 7 Li pz 76 1.230887 5 Li pz + 73 -0.565024 5 Li s 131 0.444610 7 Li s + 105 -0.210449 6 Li pz 13 -0.195768 1 Li pz + 11 0.191662 1 Li px 101 0.171734 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.784418D-02 - MO Center= -2.5D-01, 9.4D-01, -2.3D-01, r^2= 7.2D+01 + Vector 23 Occ=0.000000D+00 E=-3.740383D-02 + MO Center= -2.0D-01, 9.9D-01, -1.8D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.352833 1 Li s 73 -5.533829 5 Li s - 131 -5.259523 7 Li s 102 4.371873 6 Li s - 75 1.712165 5 Li py 133 1.624934 7 Li py - 15 1.551322 1 Li px 17 1.470823 1 Li pz - 105 -1.180038 6 Li pz 103 -1.126141 6 Li px + 14 5.520537 1 Li s 73 -4.731138 5 Li s + 131 -4.677237 7 Li s 102 3.821363 6 Li s + 75 1.631069 5 Li py 133 1.609219 7 Li py + 15 1.441685 1 Li px 17 1.402556 1 Li pz + 103 -1.127604 6 Li px 105 -1.118682 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.703290D-02 - MO Center= 2.1D-01, -3.1D+00, 1.9D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.652364D-02 + MO Center= 1.7D-01, -3.1D+00, 1.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -16.057721 6 Li s 14 14.956971 1 Li s - 103 2.654133 6 Li px 105 2.633559 6 Li pz - 15 2.512180 1 Li px 17 2.523085 1 Li pz - 104 -2.301072 6 Li py 16 1.992552 1 Li py - 98 -0.803421 6 Li s 10 0.714457 1 Li s + 102 -16.086365 6 Li s 14 15.284075 1 Li s + 103 2.755060 6 Li px 105 2.684902 6 Li pz + 15 2.653600 1 Li px 17 2.618397 1 Li pz + 104 -2.177044 6 Li py 16 1.894344 1 Li py + 98 -0.784881 6 Li s 10 0.728373 1 Li s - Vector 25 Occ=0.000000D+00 E=-3.080720D-02 - MO Center= 8.9D-03, -1.2D+00, 2.4D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.059953D-02 + MO Center= -6.1D-03, -1.3D+00, -8.8D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.732395 6 Li pz 103 -4.673413 6 Li px - 17 -4.637241 1 Li pz 15 4.535132 1 Li px - 74 3.111426 5 Li px 132 -3.083981 7 Li px - 76 3.059065 5 Li pz 134 -3.054022 7 Li pz - 73 0.334429 5 Li s 101 0.335473 6 Li pz + 105 4.574714 6 Li pz 17 -4.526623 1 Li pz + 103 -4.542601 6 Li px 15 4.439221 1 Li px + 74 3.026948 5 Li px 132 -2.964070 7 Li px + 134 -2.945554 7 Li pz 76 2.927686 5 Li pz + 101 0.337471 6 Li pz 13 -0.334196 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.050577D-02 - MO Center= 1.9D-01, 1.5D+00, -4.9D-02, r^2= 6.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.011401D-02 + MO Center= 1.2D-01, 1.2D+00, 8.4D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.915292 1 Li s 131 -15.951897 7 Li s - 102 15.133789 6 Li s 73 -14.805606 5 Li s - 75 3.189932 5 Li py 133 3.181323 7 Li py - 104 2.412086 6 Li py 16 2.220109 1 Li py - 10 -1.215988 1 Li s 98 -1.200367 6 Li s + 14 15.853383 1 Li s 131 -15.553705 7 Li s + 73 -15.240022 5 Li s 102 15.184681 6 Li s + 75 3.181984 5 Li py 133 3.137300 7 Li py + 104 2.459378 6 Li py 16 2.245143 1 Li py + 17 1.036199 1 Li pz 134 1.024551 7 Li pz - Vector 27 Occ=0.000000D+00 E=-3.008207D-02 - MO Center= -1.5D-02, -5.6D-01, -1.4D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.979449D-02 + MO Center= -3.3D-02, -6.5D-01, -3.0D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.346594 1 Li py 104 -6.105409 6 Li py - 102 4.638306 6 Li s 14 -4.501076 1 Li s - 103 -3.620613 6 Li px 105 -3.623676 6 Li pz - 15 -3.427393 1 Li px 17 -3.304961 1 Li pz - 132 2.886727 7 Li px 74 2.860693 5 Li px + 16 6.282556 1 Li py 104 -6.008776 6 Li py + 102 3.575911 6 Li s 105 -3.418718 6 Li pz + 103 -3.388288 6 Li px 14 -3.284866 1 Li s + 15 -3.211758 1 Li px 17 -3.084808 1 Li pz + 132 2.844994 7 Li px 74 2.817110 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.928896D-02 - MO Center= -1.0D-01, 3.1D-01, 1.3D-01, r^2= 8.2D+01 + Vector 28 Occ=0.000000D+00 E=-2.907442D-02 + MO Center= -4.1D-02, 4.2D-01, 8.1D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.848170 7 Li s 73 20.664850 5 Li s - 76 4.545959 5 Li pz 132 -4.526069 7 Li px - 134 4.533527 7 Li pz 74 -4.422413 5 Li px - 133 -0.978534 7 Li py 75 0.934469 5 Li py - 69 -0.679039 5 Li s 127 0.653197 7 Li s + 73 20.366863 5 Li s 131 -20.047651 7 Li s + 76 4.577701 5 Li pz 132 -4.471336 7 Li px + 134 4.477062 7 Li pz 74 -4.423201 5 Li px + 133 -1.023954 7 Li py 75 0.908909 5 Li py + 69 -0.612404 5 Li s 127 0.610614 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.657234D-02 - MO Center= -2.7D-02, 1.3D+00, 3.9D-02, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.652220D-02 + MO Center= 1.6D-02, 1.4D+00, 2.0D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 26.557958 6 Li s 131 -26.405724 7 Li s - 73 -25.898296 5 Li s 14 24.709890 1 Li s - 133 4.988345 7 Li py 75 4.888463 5 Li py - 104 3.516614 6 Li py 16 3.371812 1 Li py - 134 3.329322 7 Li pz 74 3.218424 5 Li px + 73 -25.178117 5 Li s 102 25.114175 6 Li s + 131 -25.192996 7 Li s 14 24.223752 1 Li s + 75 4.814336 5 Li py 133 4.775008 7 Li py + 104 3.370739 6 Li py 134 3.293281 7 Li pz + 16 3.271903 1 Li py 74 3.223603 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.188722D-02 - MO Center= 3.6D-03, 4.7D-01, 3.8D-03, r^2= 9.5D+01 + Vector 30 Occ=0.000000D+00 E=-2.151996D-02 + MO Center= 2.3D-03, 5.4D-01, 2.3D-03, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 108.824391 1 Li s 102 -108.630670 6 Li s - 15 13.216526 1 Li px 17 13.042732 1 Li pz - 103 12.980036 6 Li px 105 12.744867 6 Li pz - 104 -6.965401 6 Li py 16 6.162990 1 Li py - 74 3.469229 5 Li px 132 3.449493 7 Li px + 14 104.278003 1 Li s 102 -104.376205 6 Li s + 15 12.811301 1 Li px 17 12.630521 1 Li pz + 103 12.602624 6 Li px 105 12.366706 6 Li pz + 104 -6.827008 6 Li py 16 5.919674 1 Li py + 74 3.403125 5 Li px 132 3.411931 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.785542D-02 - MO Center= 5.3D-01, -2.7D+00, -5.7D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-1.768203D-02 + MO Center= -2.9D-02, -1.0D+00, -3.6D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 56.071258 7 Li s 102 -39.578279 6 Li s - 14 -36.970837 1 Li s 73 19.416499 5 Li s - 133 -8.322853 7 Li py 104 -7.466292 6 Li py - 16 -7.021797 1 Li py 17 -5.875904 1 Li pz - 103 5.902103 6 Li px 134 -5.187902 7 Li pz + 131 -47.536772 7 Li s 73 46.998085 5 Li s + 75 -8.086604 5 Li py 133 8.118040 7 Li py + 17 5.436995 1 Li pz 105 5.345073 6 Li pz + 15 -5.281960 1 Li px 103 -5.281692 6 Li px + 134 4.954430 7 Li pz 74 -4.786761 5 Li px - Vector 32 Occ=0.000000D+00 E=-1.760231D-02 - MO Center= -5.6D-01, -1.6D+00, 4.8D-01, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-1.715305D-02 + MO Center= -3.7D-02, -3.1D+00, -4.2D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 57.497626 5 Li s 131 -25.192582 7 Li s - 102 -16.874658 6 Li s 14 -15.876611 1 Li s - 75 -9.546824 5 Li py 15 -6.448955 1 Li px - 105 6.442583 6 Li pz 74 -5.343811 5 Li px - 133 5.088924 7 Li py 76 5.050019 5 Li pz + 102 43.066333 6 Li s 14 41.891483 1 Li s + 73 -42.001752 5 Li s 131 -41.764159 7 Li s + 104 8.263583 6 Li py 16 7.869171 1 Li py + 75 5.842434 5 Li py 133 5.757286 7 Li py + 15 4.350169 1 Li px 17 4.274961 1 Li pz - Vector 33 Occ=0.000000D+00 E=-1.126234D-02 - MO Center= -6.8D-02, 1.5D-01, 1.1D-02, r^2= 6.8D+01 + Vector 33 Occ=0.000000D+00 E=-1.063470D-02 + MO Center= -2.0D-02, -3.9D-02, -4.0D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.160672 5 Li s 131 -39.648009 7 Li s - 76 6.784817 5 Li pz 134 6.803167 7 Li pz - 74 -6.700003 5 Li px 132 -6.668368 7 Li px - 75 -3.601851 5 Li py 133 3.463312 7 Li py - 69 2.645858 5 Li s 127 -2.472740 7 Li s + 73 34.888230 5 Li s 131 -34.866639 7 Li s + 134 6.266358 7 Li pz 76 6.232357 5 Li pz + 74 -6.160365 5 Li px 132 -6.142324 7 Li px + 75 -2.975768 5 Li py 133 2.904994 7 Li py + 127 -2.025711 7 Li s 69 1.993150 5 Li s - Vector 34 Occ=0.000000D+00 E=-7.895822D-03 - MO Center= -3.2D-01, -4.7D-01, -3.2D-01, r^2= 2.9D+01 + Vector 34 Occ=0.000000D+00 E=-6.931771D-03 + MO Center= -6.6D-01, 9.2D-01, -6.8D-01, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.465728 1 Li s 102 -15.726134 6 Li s - 150 -6.660506 8 H s 43 6.273390 3 H s - 10 -5.287787 1 Li s 73 -4.901142 5 Li s - 131 -4.790308 7 Li s 98 3.127423 6 Li s - 15 3.092136 1 Li px 17 3.069577 1 Li pz + 14 34.390782 1 Li s 73 -20.075824 5 Li s + 131 -20.083912 7 Li s 10 -8.005795 1 Li s + 102 6.041224 6 Li s 69 4.885709 5 Li s + 127 4.814373 7 Li s 150 -4.676177 8 H s + 16 4.645336 1 Li py 15 3.575014 1 Li px - Vector 35 Occ=0.000000D+00 E=-7.380202D-03 - MO Center= 3.4D-01, 9.6D-01, 2.5D-01, r^2= 5.7D+01 + Vector 35 Occ=0.000000D+00 E=-6.661392D-03 + MO Center= 6.9D-01, 1.5D-01, 6.4D-01, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -29.741758 6 Li s 73 27.836456 5 Li s - 131 26.425464 7 Li s 14 -24.779998 1 Li s - 98 7.176167 6 Li s 10 5.545202 1 Li s - 104 -5.243516 6 Li py 127 -4.718387 7 Li s - 69 -4.646328 5 Li s 16 -4.404006 1 Li py + 102 32.830164 6 Li s 131 -13.134173 7 Li s + 73 -12.910800 5 Li s 98 -7.465877 6 Li s + 14 -6.606996 1 Li s 43 -6.379311 3 H s + 150 5.247468 8 H s 104 4.179520 6 Li py + 103 -3.633294 6 Li px 105 -3.530905 6 Li pz - Vector 36 Occ=0.000000D+00 E=-5.114683D-03 - MO Center= 5.9D-02, 2.6D-01, 6.3D-02, r^2= 4.6D+01 + Vector 36 Occ=0.000000D+00 E=-5.223808D-03 + MO Center= -1.9D-01, 1.8D+00, -1.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.902611 6 Li pz 17 -3.881941 1 Li pz - 103 -3.853095 6 Li px 15 3.798862 1 Li px - 74 3.039917 5 Li px 134 -2.996996 7 Li pz - 132 -2.880648 7 Li px 76 2.839808 5 Li pz - 101 -1.454138 6 Li pz 99 1.421615 6 Li px + 127 -7.425409 7 Li s 69 7.252553 5 Li s + 53 -3.651214 4 H s 33 3.554843 2 H s + 71 -2.782455 5 Li py 129 2.791787 7 Li py + 128 -2.292297 7 Li px 72 2.264693 5 Li pz + 130 1.962727 7 Li pz 70 -1.851096 5 Li px - Vector 37 Occ=0.000000D+00 E=-4.794909D-03 - MO Center= 1.5D-02, 2.0D+00, 7.9D-03, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-5.149953D-03 + MO Center= 2.1D-01, 3.3D-01, 2.3D-01, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.845473 5 Li s 127 -7.822246 7 Li s - 53 -3.841896 4 H s 33 3.816177 2 H s - 73 -3.262479 5 Li s 131 3.226589 7 Li s - 71 -2.915089 5 Li py 129 2.886215 7 Li py - 130 2.230968 7 Li pz 70 -2.189762 5 Li px + 17 -3.844972 1 Li pz 15 3.797698 1 Li px + 105 3.678843 6 Li pz 103 -3.614783 6 Li px + 74 2.940587 5 Li px 134 -2.877343 7 Li pz + 132 -2.811158 7 Li px 76 2.766720 5 Li pz + 70 -1.595574 5 Li px 130 1.586107 7 Li pz - Vector 38 Occ=0.000000D+00 E=-9.728406D-04 - MO Center= -3.2D-02, -3.0D-01, -1.6D-02, r^2= 4.2D+01 + Vector 38 Occ=0.000000D+00 E=-5.776305D-04 + MO Center= -4.5D-03, -7.6D-01, -1.7D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.753364 7 Li s 69 4.681907 5 Li s - 33 -4.067315 2 H s 53 -4.037055 4 H s - 43 -2.227776 3 H s 150 -2.185104 8 H s - 130 -1.551319 7 Li pz 11 1.542092 1 Li px - 129 -1.526439 7 Li py 71 -1.518272 5 Li py + 33 4.714553 2 H s 53 4.698476 4 H s + 127 -3.282287 7 Li s 69 -3.244954 5 Li s + 102 2.551003 6 Li s 131 -2.497299 7 Li s + 73 -2.480546 5 Li s 150 2.116179 8 H s + 43 2.038464 3 H s 11 -1.811942 1 Li px - Vector 39 Occ=0.000000D+00 E= 3.795007D-04 - MO Center= -1.5D-02, -3.7D-01, -1.3D-02, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 5.802568D-04 + MO Center= -2.1D-02, -4.5D-01, -1.5D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.506454 1 Li s 102 -12.223153 6 Li s - 16 -4.467784 1 Li py 104 4.251895 6 Li py - 103 3.987811 6 Li px 105 3.954671 6 Li pz - 15 3.874221 1 Li px 17 3.776394 1 Li pz - 132 -2.115666 7 Li px 12 2.096351 1 Li py + 14 12.025890 1 Li s 102 -11.946146 6 Li s + 16 -4.445217 1 Li py 104 4.183138 6 Li py + 103 3.893408 6 Li px 105 3.881575 6 Li pz + 15 3.784435 1 Li px 17 3.682749 1 Li pz + 12 2.170823 1 Li py 132 -2.062301 7 Li px - Vector 40 Occ=0.000000D+00 E= 1.325182D-02 - MO Center= 2.6D-02, -7.9D-02, 2.6D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.345954D-02 + MO Center= 4.3D-03, -5.3D-02, 5.7D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 107.900852 1 Li s 102 -104.762298 6 Li s - 10 18.940303 1 Li s 98 -17.874716 6 Li s - 15 12.764282 1 Li px 17 12.592002 1 Li pz - 103 12.157516 6 Li px 105 11.918148 6 Li pz - 104 -7.804216 6 Li py 16 7.384360 1 Li py + 14 102.479967 1 Li s 102 -102.081819 6 Li s + 10 18.086584 1 Li s 98 -17.809861 6 Li s + 15 12.237377 1 Li px 17 12.090528 1 Li pz + 103 11.927764 6 Li px 105 11.712886 6 Li pz + 104 -7.848130 6 Li py 16 7.019583 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.439142D-02 - MO Center= -4.1D-02, -2.0D+00, -5.4D-02, r^2= 3.7D+01 + Vector 41 Occ=0.000000D+00 E= 1.566703D-02 + MO Center= -3.3D-02, -2.0D+00, -4.2D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 32.482532 6 Li s 73 -21.407915 5 Li s - 131 -21.248143 7 Li s 14 11.193885 1 Li s - 69 -7.367289 5 Li s 127 -7.375509 7 Li s - 98 7.302672 6 Li s 100 3.891677 6 Li py - 104 3.818064 6 Li py 75 3.799050 5 Li py + 102 22.424262 6 Li s 73 -19.001148 5 Li s + 131 -19.040127 7 Li s 14 16.569622 1 Li s + 69 -6.799610 5 Li s 127 -6.814145 7 Li s + 98 5.236965 6 Li s 10 4.146160 1 Li s + 75 3.469661 5 Li py 100 3.474977 6 Li py - Vector 42 Occ=0.000000D+00 E= 2.414798D-02 - MO Center= 5.4D-03, -3.9D-01, 3.6D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.471445D-02 + MO Center= 6.5D-03, -3.4D-01, 4.5D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.017235 6 Li pz 13 -1.005566 1 Li pz - 99 -0.996904 6 Li px 11 0.989516 1 Li px - 105 -0.985787 6 Li pz 17 0.968331 1 Li pz - 103 0.968326 6 Li px 15 -0.945271 1 Li px - 128 0.704455 7 Li px 72 -0.695893 5 Li pz + 101 0.981261 6 Li pz 13 -0.972138 1 Li pz + 99 -0.969701 6 Li px 11 0.954279 1 Li px + 105 -0.940072 6 Li pz 103 0.926861 6 Li px + 15 -0.919273 1 Li px 17 0.921709 1 Li pz + 128 0.722157 7 Li px 72 -0.706763 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.245091D-02 - MO Center= 4.5D-03, 7.6D-01, 2.2D-02, r^2= 3.3D+01 + Vector 43 Occ=0.000000D+00 E= 3.283188D-02 + MO Center= 1.6D-02, 1.2D+00, 5.3D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.263900 7 Li s 14 20.059139 1 Li s - 102 19.748334 6 Li s 73 -19.107052 5 Li s - 69 -8.198410 5 Li s 127 -8.038723 7 Li s - 98 5.507384 6 Li s 10 5.347879 1 Li s - 104 3.455572 6 Li py 16 3.385927 1 Li py + 73 18.569140 5 Li s 131 -18.115975 7 Li s + 33 -3.735889 2 H s 53 3.655971 4 H s + 127 3.604889 7 Li s 76 3.472167 5 Li pz + 69 -3.444958 5 Li s 74 -3.402397 5 Li px + 134 3.418361 7 Li pz 132 -3.369318 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.295410D-02 - MO Center= 2.0D-02, 1.1D+00, 6.2D-03, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 3.334671D-02 + MO Center= 9.8D-03, 8.2D-01, 1.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.347711 5 Li s 131 -20.136611 7 Li s - 33 -3.986682 2 H s 53 3.828724 4 H s - 76 3.775475 5 Li pz 74 -3.720459 5 Li px - 134 3.660997 7 Li pz 132 -3.617871 7 Li px - 127 3.557152 7 Li s 69 -3.075765 5 Li s + 14 20.131928 1 Li s 131 -19.945803 7 Li s + 102 19.657216 6 Li s 73 -19.498730 5 Li s + 69 -6.994701 5 Li s 127 -6.913993 7 Li s + 98 4.327222 6 Li s 10 4.294668 1 Li s + 104 3.432993 6 Li py 16 3.372225 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.697091D-02 - MO Center= -6.4D-03, -1.0D+00, -1.2D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.765199D-02 + MO Center= -9.4D-03, -9.4D-01, -1.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 43.325479 1 Li s 102 -43.289392 6 Li s - 10 9.924265 1 Li s 98 -9.940545 6 Li s - 15 4.725629 1 Li px 17 4.645928 1 Li pz - 103 4.626413 6 Li px 105 4.528946 6 Li pz - 11 3.372183 1 Li px 13 3.332476 1 Li pz + 14 40.228185 1 Li s 102 -40.115196 6 Li s + 10 9.416298 1 Li s 98 -9.402405 6 Li s + 15 4.375562 1 Li px 17 4.339986 1 Li pz + 103 4.278775 6 Li px 105 4.225851 6 Li pz + 11 3.284030 1 Li px 13 3.252200 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.245379D-02 - MO Center= 1.8D-02, 4.0D-01, 9.5D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.209212D-02 + MO Center= 1.9D-02, 3.5D-01, 3.7D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.657290 5 Li s 131 -27.464464 7 Li s - 33 -5.146954 2 H s 53 5.143526 4 H s - 75 -4.298809 5 Li py 133 4.236930 7 Li py - 69 3.862816 5 Li s 127 -3.788169 7 Li s - 134 2.975814 7 Li pz 74 -2.920953 5 Li px + 131 -27.490888 7 Li s 73 27.340451 5 Li s + 33 -5.230856 2 H s 53 5.255545 4 H s + 75 -4.160046 5 Li py 133 4.147784 7 Li py + 127 -3.634877 7 Li s 69 3.587882 5 Li s + 134 3.054688 7 Li pz 74 -2.989282 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.611181D-02 - MO Center= 6.1D-03, 7.0D-01, 2.0D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.647303D-02 + MO Center= 9.6D-04, 7.0D-01, 2.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.619385 5 Li s 14 5.522674 1 Li s - 131 -5.539168 7 Li s 102 4.840983 6 Li s - 98 -4.138982 6 Li s 10 -4.018236 1 Li s - 69 3.651721 5 Li s 127 3.640043 7 Li s - 43 3.142480 3 H s 150 3.002223 8 H s + 98 3.867208 6 Li s 10 3.834871 1 Li s + 131 3.753652 7 Li s 69 -3.706322 5 Li s + 73 3.694068 5 Li s 127 -3.665125 7 Li s + 14 -3.520952 1 Li s 102 -3.121116 6 Li s + 43 -3.090136 3 H s 150 -2.955905 8 H s - Vector 48 Occ=0.000000D+00 E= 5.313169D-02 - MO Center= 1.3D-02, 4.2D-01, 1.6D-02, r^2= 3.5D+01 + Vector 48 Occ=0.000000D+00 E= 5.293728D-02 + MO Center= 1.5D-02, 4.7D-01, 1.9D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.085973 5 Li s 127 12.091235 7 Li s - 102 -7.249135 6 Li s 14 -5.876732 1 Li s - 73 5.308174 5 Li s 131 5.237375 7 Li s - 43 -4.587140 3 H s 150 -4.382530 8 H s - 98 -3.333446 6 Li s 10 -2.735455 1 Li s + 69 12.359789 5 Li s 127 12.384401 7 Li s + 102 -6.439584 6 Li s 14 -5.449608 1 Li s + 43 -4.772994 3 H s 73 4.660072 5 Li s + 131 4.624171 7 Li s 150 -4.574814 8 H s + 98 -3.201339 6 Li s 10 -2.949645 1 Li s - Vector 49 Occ=0.000000D+00 E= 6.740718D-02 - MO Center= -1.5D-01, -1.8D+00, -1.5D-01, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 6.808369D-02 + MO Center= -1.1D-01, -1.6D+00, -1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -11.503149 7 Li s 73 11.399096 5 Li s - 127 9.093590 7 Li s 69 -8.998269 5 Li s - 33 3.527609 2 H s 53 -3.495568 4 H s - 13 -2.719963 1 Li pz 11 2.652784 1 Li px - 101 -2.473712 6 Li pz 99 2.436114 6 Li px + 73 12.502990 5 Li s 131 -12.564775 7 Li s + 127 9.034754 7 Li s 69 -8.989736 5 Li s + 33 3.532331 2 H s 53 -3.536918 4 H s + 13 -2.598740 1 Li pz 11 2.563108 1 Li px + 101 -2.436640 6 Li pz 99 2.410601 6 Li px - Vector 50 Occ=0.000000D+00 E= 6.969066D-02 - MO Center= 4.1D-03, -1.9D-01, -2.5D-02, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 7.043068D-02 + MO Center= 5.5D-01, -1.3D-01, -4.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.957892 1 Li s 102 -30.846204 6 Li s - 10 -23.888664 1 Li s 98 23.883897 6 Li s - 11 -4.023128 1 Li px 13 -3.938902 1 Li pz - 99 -3.908684 6 Li px 101 -3.863501 6 Li pz - 100 3.700763 6 Li py 12 -3.466059 1 Li py + 14 9.268213 1 Li s 102 -9.271263 6 Li s + 98 7.046364 6 Li s 10 -7.003535 1 Li s + 101 -3.309224 6 Li pz 105 3.202471 6 Li pz + 11 -3.141852 1 Li px 15 3.063502 1 Li px + 72 -2.103316 5 Li pz 76 2.082552 5 Li pz - Vector 51 Occ=0.000000D+00 E= 7.050784D-02 - MO Center= 8.9D-02, -1.2D-01, 1.1D-01, r^2= 2.6D+01 + Vector 51 Occ=0.000000D+00 E= 7.049402D-02 + MO Center= -4.9D-01, -1.8D-01, 4.9D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.434552 6 Li px 105 -2.406336 6 Li pz - 99 -2.361951 6 Li px 101 2.327470 6 Li pz - 17 2.241938 1 Li pz 15 -2.138509 1 Li px - 13 -2.110468 1 Li pz 11 2.013132 1 Li px - 132 1.803484 7 Li px 128 -1.787164 7 Li px + 14 29.123549 1 Li s 102 -29.072864 6 Li s + 10 -21.848914 1 Li s 98 21.867932 6 Li s + 13 -4.290855 1 Li pz 99 -4.288885 6 Li px + 17 3.772688 1 Li pz 103 3.741594 6 Li px + 100 3.378685 6 Li py 12 -3.125364 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.626627D-02 - MO Center= 2.1D-03, -1.0D+00, -8.4D-03, r^2= 2.1D+01 + Vector 52 Occ=0.000000D+00 E= 7.677538D-02 + MO Center= -7.2D-03, -8.5D-01, -1.4D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.420599 6 Li s 131 -13.885382 7 Li s - 73 -13.814543 5 Li s 14 13.555933 1 Li s - 69 9.951525 5 Li s 127 9.987114 7 Li s - 98 -6.848818 6 Li s 33 -6.209160 2 H s - 53 -6.214710 4 H s 10 -5.716047 1 Li s + 102 23.097142 6 Li s 14 22.945036 1 Li s + 73 -22.778319 5 Li s 131 -22.828119 7 Li s + 69 15.885146 5 Li s 127 15.909572 7 Li s + 98 -13.324886 6 Li s 10 -12.838588 1 Li s + 43 -4.965990 3 H s 150 -4.762973 8 H s - Vector 53 Occ=0.000000D+00 E= 7.708724D-02 - MO Center= -9.0D-03, -1.2D-01, -1.3D-02, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 7.880318D-02 + MO Center= -8.8D-03, -1.3D-01, -4.0D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.304474 1 Li s 73 -21.261745 5 Li s - 102 21.257436 6 Li s 131 -21.042215 7 Li s - 98 -16.533263 6 Li s 10 -16.272989 1 Li s - 69 16.178083 5 Li s 127 16.145550 7 Li s - 43 -7.234304 3 H s 150 -6.878931 8 H s + 10 10.629283 1 Li s 98 10.608420 6 Li s + 69 -9.335533 5 Li s 102 -9.354948 6 Li s + 127 -9.331533 7 Li s 131 9.320152 7 Li s + 73 9.256131 5 Li s 14 -9.209977 1 Li s + 33 -7.915283 2 H s 53 -7.863608 4 H s - Vector 54 Occ=0.000000D+00 E= 8.070581D-02 - MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 2.2D+01 + Vector 54 Occ=0.000000D+00 E= 8.131160D-02 + MO Center= -2.4D-02, -1.1D+00, -2.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.447608 1 Li s 102 -14.498213 6 Li s - 10 -9.892284 1 Li s 98 9.224720 6 Li s - 11 -2.971095 1 Li px 15 2.979651 1 Li px - 103 2.956215 6 Li px 99 -2.939015 6 Li px - 13 -2.914541 1 Li pz 17 2.905008 1 Li pz + 14 15.883356 1 Li s 102 -15.165279 6 Li s + 10 -8.987488 1 Li s 98 8.332871 6 Li s + 15 3.025411 1 Li px 105 3.031762 6 Li pz + 17 3.011222 1 Li pz 103 3.011870 6 Li px + 11 -2.848636 1 Li px 99 -2.802362 6 Li px - Vector 55 Occ=0.000000D+00 E= 8.198048D-02 - MO Center= -1.7D-03, -1.6D-01, 4.7D-03, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 8.171381D-02 + MO Center= 3.9D-03, -1.0D-01, -4.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.883864 5 Li s 131 -16.699622 7 Li s - 134 2.740422 7 Li pz 74 -2.723591 5 Li px - 76 2.683103 5 Li pz 132 -2.642324 7 Li px - 33 2.264554 2 H s 53 -2.225753 4 H s - 97 -1.529375 6 Li pz 95 1.505282 6 Li px + 73 13.436932 5 Li s 131 -13.287026 7 Li s + 53 -2.663986 4 H s 33 2.562016 2 H s + 134 2.349732 7 Li pz 76 2.332896 5 Li pz + 74 -2.243136 5 Li px 132 -2.196216 7 Li px + 129 1.516149 7 Li py 71 -1.499415 5 Li py - Vector 56 Occ=0.000000D+00 E= 9.513440D-02 - MO Center= 9.7D-03, 7.6D-01, 1.2D-03, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.353685D-02 + MO Center= 5.7D-03, 6.3D-01, 1.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.317298 5 Li s 131 -16.303791 7 Li s - 69 -7.955751 5 Li s 127 7.864670 7 Li s - 53 4.994536 4 H s 33 -4.946579 2 H s - 71 2.564223 5 Li py 129 -2.532140 7 Li py - 134 2.401514 7 Li pz 74 -2.350565 5 Li px + 131 -17.385069 7 Li s 73 17.291843 5 Li s + 127 7.439928 7 Li s 69 -7.378821 5 Li s + 53 4.722539 4 H s 33 -4.678236 2 H s + 134 2.639471 7 Li pz 74 -2.583363 5 Li px + 76 2.523304 5 Li pz 132 -2.506693 7 Li px - Vector 57 Occ=0.000000D+00 E= 9.950459D-02 - MO Center= 3.4D-04, 9.8D-01, 6.7D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.010752D-01 + MO Center= -1.3D-02, 9.7D-01, -4.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.593808 1 Li s 102 -13.436934 6 Li s - 43 9.858782 3 H s 150 -9.494523 8 H s - 98 2.705967 6 Li s 149 2.495889 8 H s - 42 -2.407824 3 H s 10 -2.076471 1 Li s - 15 2.068923 1 Li px 17 2.045766 1 Li pz + 14 15.242149 1 Li s 102 -14.966267 6 Li s + 43 10.277612 3 H s 150 -9.742012 8 H s + 98 2.580438 6 Li s 149 2.579469 8 H s + 42 -2.493089 3 H s 15 2.219400 1 Li px + 17 2.173401 1 Li pz 103 2.134578 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.079318D-01 - MO Center= 2.1D-02, 8.9D-02, 3.5D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.092276D-01 + MO Center= 3.3D-02, -1.3D-01, 3.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 13.074890 7 Li s 69 12.990543 5 Li s - 14 -8.699492 1 Li s 102 -8.305653 6 Li s - 73 8.171797 5 Li s 131 8.051228 7 Li s - 43 -5.934521 3 H s 150 -5.914269 8 H s - 33 -5.804466 2 H s 53 -5.767270 4 H s + 69 11.705733 5 Li s 127 11.741148 7 Li s + 102 -8.384356 6 Li s 14 -7.810538 1 Li s + 73 7.711099 5 Li s 131 7.711206 7 Li s + 33 -6.589740 2 H s 53 -6.583758 4 H s + 150 -5.959844 8 H s 43 -5.645701 3 H s - Vector 59 Occ=0.000000D+00 E= 1.310425D-01 - MO Center= -1.9D-02, -3.5D-01, -1.9D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.303572D-01 + MO Center= -1.5D-02, -3.7D-01, -1.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -51.311623 6 Li s 14 50.840337 1 Li s - 10 11.247547 1 Li s 98 -11.207419 6 Li s - 15 5.806937 1 Li px 17 5.728583 1 Li pz - 103 5.729071 6 Li px 105 5.613997 6 Li pz - 6 -4.275921 1 Li s 94 4.267845 6 Li s + 102 -48.323494 6 Li s 14 48.036983 1 Li s + 10 10.948079 1 Li s 98 -10.924505 6 Li s + 15 5.517454 1 Li px 17 5.452892 1 Li pz + 103 5.423636 6 Li px 105 5.325328 6 Li pz + 6 -3.979066 1 Li s 94 3.972962 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.487499D-01 - MO Center= 5.1D-03, 1.2D-01, 8.3D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.479978D-01 + MO Center= 5.6D-03, 2.1D-01, 9.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.936088 1 Li s 73 -5.746669 5 Li s - 131 -5.712659 7 Li s 102 5.534601 6 Li s - 65 3.298330 5 Li s 123 3.305049 7 Li s - 126 -2.805460 7 Li pz 66 -2.750551 5 Li px - 68 2.759836 5 Li pz 96 -2.738280 6 Li py + 14 5.436905 1 Li s 131 -5.188563 7 Li s + 73 -5.158625 5 Li s 102 4.876449 6 Li s + 65 3.236125 5 Li s 123 3.250490 7 Li s + 126 -2.819742 7 Li pz 66 -2.760662 5 Li px + 68 2.758860 5 Li pz 124 2.729954 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.810426D-01 - MO Center= -5.0D-03, -7.7D-01, -1.0D-02, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.828965D-01 + MO Center= -9.4D-03, -7.8D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.650133 6 Li s 73 -8.765031 5 Li s - 131 -8.735038 7 Li s 14 8.423733 1 Li s - 69 -6.151483 5 Li s 127 -6.164448 7 Li s - 98 5.326870 6 Li s 10 4.950554 1 Li s - 100 2.788328 6 Li py 12 2.632079 1 Li py + 102 8.684708 6 Li s 14 8.196840 1 Li s + 73 -8.147246 5 Li s 131 -8.174795 7 Li s + 69 -6.139765 5 Li s 127 -6.153690 7 Li s + 98 4.982793 6 Li s 10 4.785012 1 Li s + 100 2.720054 6 Li py 12 2.599336 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.927093D-01 - MO Center= 1.0D-02, 5.7D-01, 1.1D-02, r^2= 9.9D+00 + Vector 62 Occ=0.000000D+00 E= 1.922388D-01 + MO Center= 1.1D-02, 6.1D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.851813 5 Li dxy 145 -0.842335 7 Li dyz - 142 -0.827214 7 Li dxy 87 0.810178 5 Li dyz - 88 0.422865 5 Li dzz 141 -0.418902 7 Li dxx - 83 -0.385446 5 Li dxx 146 0.381314 7 Li dzz - 97 -0.308803 6 Li pz 95 0.304091 6 Li px + 84 0.839574 5 Li dxy 145 -0.827602 7 Li dyz + 142 -0.813585 7 Li dxy 87 0.796361 5 Li dyz + 88 0.430923 5 Li dzz 141 -0.426980 7 Li dxx + 83 -0.391825 5 Li dxx 146 0.388075 7 Li dzz + 97 -0.282221 6 Li pz 9 0.276818 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.132753D-01 - MO Center= -3.8D-02, -5.7D-01, -3.2D-02, r^2= 9.6D+00 + Vector 63 Occ=0.000000D+00 E= 2.131646D-01 + MO Center= 2.5D-03, 3.7D-01, -3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.252366 6 Li s 14 6.156029 1 Li s - 42 2.741381 3 H s 149 -2.696055 8 H s - 98 2.485507 6 Li s 10 -2.135920 1 Li s - 95 -1.210816 6 Li px 7 -1.122944 1 Li px - 94 1.094426 6 Li s 43 1.087049 3 H s + 73 3.965197 5 Li s 131 -3.980135 7 Li s + 53 3.181365 4 H s 33 -3.161714 2 H s + 86 -0.885135 5 Li dyy 144 0.886231 7 Li dyy + 67 0.843350 5 Li py 125 -0.836273 7 Li py + 65 -0.819395 5 Li s 123 0.812184 7 Li s - Vector 64 Occ=0.000000D+00 E= 2.136119D-01 - MO Center= -2.1D-03, 2.9D-01, -1.2D-02, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.165416D-01 + MO Center= -3.9D-02, -6.1D-01, -3.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.060015 5 Li s 131 -4.078942 7 Li s - 53 3.115863 4 H s 33 -3.060111 2 H s - 102 1.273521 6 Li s 14 -1.252002 1 Li s - 86 -0.884126 5 Li dyy 144 0.879338 7 Li dyy - 67 0.873174 5 Li py 65 -0.846988 5 Li s + 102 -6.491087 6 Li s 14 6.432867 1 Li s + 42 2.852756 3 H s 149 -2.806310 8 H s + 98 2.409008 6 Li s 10 -2.065912 1 Li s + 43 1.204724 3 H s 95 -1.187366 6 Li px + 150 -1.190485 8 H s 94 1.167845 6 Li s - Vector 65 Occ=0.000000D+00 E= 2.184225D-01 - MO Center= -7.6D-03, -4.0D-01, -1.0D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.176979D-01 + MO Center= -7.5D-03, -3.8D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.714517 1 Li pz 7 0.701197 1 Li px - 97 0.693514 6 Li pz 95 -0.676895 6 Li px - 28 0.647392 1 Li dyz 25 -0.632984 1 Li dxy - 113 0.564550 6 Li dxy 116 -0.566603 6 Li dyz - 83 -0.487734 5 Li dxx 146 0.488578 7 Li dzz + 9 -0.691205 1 Li pz 95 -0.669881 6 Li px + 7 0.665508 1 Li px 97 0.652241 6 Li pz + 28 0.643982 1 Li dyz 25 -0.622934 1 Li dxy + 113 0.574645 6 Li dxy 116 -0.574641 6 Li dyz + 83 -0.482178 5 Li dxx 146 0.475224 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.363442D-01 - MO Center= -7.0D-04, -3.8D-01, 6.4D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.365503D-01 + MO Center= 2.8D-03, -3.9D-01, -2.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.603199 7 Li s 73 7.554792 5 Li s - 33 -4.663989 2 H s 53 4.613183 4 H s - 32 -1.982682 2 H s 52 1.866283 4 H s - 123 1.619577 7 Li s 65 -1.576719 5 Li s - 125 -1.563149 7 Li py 67 1.493516 5 Li py + 73 6.748904 5 Li s 131 -6.755303 7 Li s + 33 -4.559024 2 H s 53 4.569465 4 H s + 52 1.803624 4 H s 32 -1.773964 2 H s + 127 1.467750 7 Li s 69 -1.448912 5 Li s + 65 -1.415423 5 Li s 123 1.411050 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.389641D-01 - MO Center= 3.9D-02, -1.7D-01, 3.2D-02, r^2= 1.2D+01 + Vector 67 Occ=0.000000D+00 E= 2.428802D-01 + MO Center= 3.2D-02, -1.1D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.058072 1 Li s 98 5.067392 6 Li s - 52 -5.026274 4 H s 32 -4.988287 2 H s - 127 -3.615371 7 Li s 69 -3.581716 5 Li s - 67 -2.917948 5 Li py 125 -2.900379 7 Li py - 102 2.355638 6 Li s 73 -2.236897 5 Li s + 32 4.861683 2 H s 52 4.837798 4 H s + 10 -4.359463 1 Li s 98 -4.341249 6 Li s + 125 2.785964 7 Li py 67 2.767394 5 Li py + 131 2.571233 7 Li s 69 2.549443 5 Li s + 102 -2.553439 6 Li s 127 2.522450 7 Li s - Vector 68 Occ=0.000000D+00 E= 2.525068D-01 - MO Center= -6.6D-03, -1.6D-01, -7.7D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.526566D-01 + MO Center= -8.7D-03, -1.8D-01, -3.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.710411 1 Li s 73 -9.651818 5 Li s - 131 -9.645293 7 Li s 102 9.422814 6 Li s - 69 6.149847 5 Li s 127 6.159186 7 Li s - 98 -4.971847 6 Li s 10 -4.874386 1 Li s - 65 4.474822 5 Li s 123 4.480135 7 Li s + 14 9.230844 1 Li s 131 -9.161930 7 Li s + 73 -9.080473 5 Li s 102 8.801112 6 Li s + 69 6.981357 5 Li s 127 6.990869 7 Li s + 10 -5.531078 1 Li s 98 -5.522956 6 Li s + 123 4.357176 7 Li s 65 4.332840 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.655709D-01 - MO Center= -2.2D-02, -9.3D-01, -2.6D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.670654D-01 + MO Center= -1.4D-02, -8.7D-01, -1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.456485 1 Li s 102 -34.544664 6 Li s - 6 -8.876781 1 Li s 94 8.902998 6 Li s - 7 -6.464245 1 Li px 95 -6.413142 6 Li px - 9 -6.375765 1 Li pz 97 -6.300514 6 Li pz - 15 3.728903 1 Li px 17 3.680620 1 Li pz + 14 32.903841 1 Li s 102 -32.990628 6 Li s + 6 -8.305479 1 Li s 94 8.321836 6 Li s + 7 -6.280770 1 Li px 95 -6.230026 6 Li px + 9 -6.192459 1 Li pz 97 -6.111137 6 Li pz + 15 3.595976 1 Li px 17 3.552834 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.728617D-01 - MO Center= -3.6D-03, 7.6D-02, -7.0D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.721792D-01 + MO Center= -8.0D-03, 7.2D-02, -9.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.096767 5 Li s 127 7.051936 7 Li s - 10 -3.288995 1 Li s 98 -3.083048 6 Li s - 43 -2.723641 3 H s 150 -2.586800 8 H s - 33 -2.255641 2 H s 53 -2.240409 4 H s - 52 -1.665047 4 H s 32 -1.648275 2 H s + 69 6.943560 5 Li s 127 6.900639 7 Li s + 10 -3.053716 1 Li s 98 -2.922797 6 Li s + 43 -2.777190 3 H s 150 -2.631037 8 H s + 33 -2.365514 2 H s 53 -2.349770 4 H s + 102 -1.571198 6 Li s 14 -1.559909 1 Li s - Vector 71 Occ=0.000000D+00 E= 2.764147D-01 - MO Center= 1.2D-02, 7.7D-01, 1.9D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.745837D-01 + MO Center= 1.3D-02, 8.2D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.380758 5 Li s 131 -6.392751 7 Li s - 127 -4.542281 7 Li s 69 4.475139 5 Li s - 72 1.782932 5 Li pz 128 -1.772772 7 Li px - 130 1.769872 7 Li pz 70 -1.727498 5 Li px - 53 1.614111 4 H s 33 -1.592469 2 H s + 131 -6.151216 7 Li s 73 6.091731 5 Li s + 127 -4.521569 7 Li s 69 4.431568 5 Li s + 130 1.778644 7 Li pz 72 1.765000 5 Li pz + 128 -1.755976 7 Li px 53 1.719705 4 H s + 70 -1.726985 5 Li px 33 -1.709530 2 H s - Vector 72 Occ=0.000000D+00 E= 2.851360D-01 - MO Center= -1.8D-03, -5.8D-01, -5.4D-03, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 2.842300D-01 + MO Center= -7.3D-03, -5.7D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.080630 1 Li dxx 29 -1.079011 1 Li dzz - 112 1.081365 6 Li dxx 117 -1.081000 6 Li dzz - 70 -0.483251 5 Li px 130 0.470776 7 Li pz - 9 -0.422354 1 Li pz 7 0.419891 1 Li px - 95 -0.387998 6 Li px 97 0.384419 6 Li pz + 24 1.062590 1 Li dxx 29 -1.062005 1 Li dzz + 112 1.063972 6 Li dxx 117 -1.066377 6 Li dzz + 130 0.439377 7 Li pz 70 -0.435362 5 Li px + 9 -0.388947 1 Li pz 7 0.374622 1 Li px + 97 0.371030 6 Li pz 72 -0.359179 5 Li pz - Vector 73 Occ=0.000000D+00 E= 2.988473D-01 - MO Center= -8.9D-03, 1.9D-01, -5.7D-03, r^2= 1.4D+01 + Vector 73 Occ=0.000000D+00 E= 2.990754D-01 + MO Center= -1.0D-02, 2.1D-01, -4.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.130270 1 Li s 73 -7.372806 5 Li s - 131 -7.384868 7 Li s 102 6.290406 6 Li s - 65 4.228602 5 Li s 123 4.238998 7 Li s - 96 -3.703414 6 Li py 8 -3.627975 1 Li py - 126 -3.271188 7 Li pz 66 -3.198811 5 Li px + 14 7.550782 1 Li s 131 -7.083375 7 Li s + 73 -7.019304 5 Li s 102 6.161638 6 Li s + 123 4.322181 7 Li s 65 4.297671 5 Li s + 96 -3.649697 6 Li py 8 -3.603009 1 Li py + 126 -3.479571 7 Li pz 66 -3.396339 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.119469D-01 - MO Center= 2.2D-02, 1.9D-01, 2.3D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.106558D-01 + MO Center= 1.9D-02, 2.0D-01, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.270469 6 Li s 14 17.478449 1 Li s - 94 3.825448 6 Li s 6 -3.557237 1 Li s - 95 -3.127334 6 Li px 97 -3.070443 6 Li pz - 7 -3.013139 1 Li px 9 -2.962007 1 Li pz - 43 -2.499285 3 H s 150 2.323403 8 H s + 102 -19.231403 6 Li s 14 18.591712 1 Li s + 94 3.944820 6 Li s 6 -3.707303 1 Li s + 95 -3.319233 6 Li px 97 -3.264418 6 Li pz + 7 -3.218563 1 Li px 9 -3.172132 1 Li pz + 43 -2.702221 3 H s 150 2.588632 8 H s - Vector 75 Occ=0.000000D+00 E= 3.188336D-01 - MO Center= 6.6D-03, -6.7D-02, 1.2D-03, r^2= 1.5D+01 + Vector 75 Occ=0.000000D+00 E= 3.238378D-01 + MO Center= 4.8D-03, -7.9D-02, -5.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.502114 5 Li s 131 -13.485590 7 Li s - 67 3.314511 5 Li py 125 -3.280507 7 Li py - 97 -3.244182 6 Li pz 95 3.202140 6 Li px - 9 -3.157957 1 Li pz 7 3.113367 1 Li px - 126 -2.874029 7 Li pz 66 2.809884 5 Li px + 73 12.475884 5 Li s 131 -12.510361 7 Li s + 97 -3.183719 6 Li pz 9 -3.143194 1 Li pz + 95 3.125543 6 Li px 7 3.082206 1 Li px + 67 2.850039 5 Li py 125 -2.838239 7 Li py + 126 -2.669137 7 Li pz 66 2.648937 5 Li px - Vector 76 Occ=0.000000D+00 E= 3.295306D-01 - MO Center= -2.0D-02, -1.6D-01, -2.1D-02, r^2= 1.1D+01 + Vector 76 Occ=0.000000D+00 E= 3.303386D-01 + MO Center= -2.0D-02, -1.1D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.233904 6 Li s 14 12.168712 1 Li s - 98 8.542973 6 Li s 10 -8.249447 1 Li s - 149 -3.161031 8 H s 42 2.924895 3 H s - 6 -2.197169 1 Li s 94 1.949968 6 Li s - 7 -1.859312 1 Li px 95 -1.854892 6 Li px + 102 -12.009026 6 Li s 14 11.933796 1 Li s + 98 8.082037 6 Li s 10 -7.903994 1 Li s + 149 -3.303893 8 H s 42 3.088689 3 H s + 6 -2.063407 1 Li s 7 -1.834964 1 Li px + 94 1.834553 6 Li s 9 -1.817830 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.437557D-01 - MO Center= 2.2D-02, 5.0D-01, 2.3D-02, r^2= 9.6D+00 + Vector 77 Occ=0.000000D+00 E= 3.444382D-01 + MO Center= 2.7D-02, 5.0D-01, 2.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.177107 5 Li s 127 6.202043 7 Li s - 43 -5.221409 3 H s 150 -4.940474 8 H s - 10 -4.008787 1 Li s 98 -3.098564 6 Li s - 14 3.050149 1 Li s 32 2.703201 2 H s - 52 2.700737 4 H s 131 -2.487791 7 Li s + 127 6.035399 7 Li s 69 5.961904 5 Li s + 43 -5.422641 3 H s 150 -5.175075 8 H s + 10 -3.505499 1 Li s 14 2.872745 1 Li s + 52 2.750913 4 H s 32 2.719638 2 H s + 98 -2.623424 6 Li s 131 -2.414032 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.568432D-01 - MO Center= -2.4D-02, 7.5D-01, -1.6D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.573174D-01 + MO Center= -8.9D-03, 6.0D-01, -7.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.591426 2 H s 52 -5.592772 4 H s - 131 4.420562 7 Li s 73 -4.376661 5 Li s - 125 3.548287 7 Li py 67 -3.523420 5 Li py - 65 3.247185 5 Li s 123 -3.246214 7 Li s - 69 2.060185 5 Li s 127 -2.031486 7 Li s + 131 -6.813744 7 Li s 73 6.768173 5 Li s + 32 -5.292389 2 H s 52 5.273383 4 H s + 65 -3.709703 5 Li s 123 3.716788 7 Li s + 125 -3.525507 7 Li py 67 3.502779 5 Li py + 69 -3.052635 5 Li s 127 2.980380 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.659244D-01 - MO Center= 2.2D-01, 4.8D-01, -2.0D-01, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.649454D-01 + MO Center= 2.9D-02, 6.3D-01, -5.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.057862 7 Li s 102 8.690742 6 Li s - 14 8.267211 1 Li s 73 -7.232840 5 Li s - 42 3.840470 3 H s 149 3.722491 8 H s - 125 -2.902125 7 Li py 67 -2.855201 5 Li py - 69 -2.796882 5 Li s 127 -1.866381 7 Li s + 14 7.976049 1 Li s 102 8.015060 6 Li s + 131 -7.710741 7 Li s 73 -7.670311 5 Li s + 42 3.619472 3 H s 149 3.526407 8 H s + 67 -2.887617 5 Li py 125 -2.870511 7 Li py + 69 -2.762283 5 Li s 127 -2.736556 7 Li s - Vector 80 Occ=0.000000D+00 E= 3.663554D-01 - MO Center= -3.0D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.663108D-01 + MO Center= -3.5D-02, 3.8D-02, 4.3D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.666340 5 Li s 131 -6.639391 7 Li s - 127 4.158441 7 Li s 69 -3.636485 5 Li s - 123 2.741570 7 Li s 65 -2.389436 5 Li s - 124 2.065601 7 Li px 126 -1.744277 7 Li pz - 68 -1.714086 5 Li pz 75 -1.556752 5 Li py + 73 6.917944 5 Li s 131 -6.741913 7 Li s + 127 3.398206 7 Li s 69 -3.373785 5 Li s + 123 1.827466 7 Li s 65 -1.792924 5 Li s + 68 -1.672028 5 Li pz 124 1.678379 7 Li px + 126 -1.579897 7 Li pz 66 1.536662 5 Li px - Vector 81 Occ=0.000000D+00 E= 3.692207D-01 - MO Center= 1.1D-01, -5.6D-01, 1.1D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.710550D-01 + MO Center= 2.1D-02, -5.4D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.821499 1 Li pz 7 1.802207 1 Li px - 73 1.669184 5 Li s 97 1.638600 6 Li pz - 95 -1.614816 6 Li px 131 -1.582116 7 Li s - 101 -1.553316 6 Li pz 99 1.524758 6 Li px - 126 -1.343329 7 Li pz 66 1.320130 5 Li px + 9 -1.503567 1 Li pz 7 1.488983 1 Li px + 97 1.416978 6 Li pz 95 -1.381852 6 Li px + 101 -1.372889 6 Li pz 99 1.328893 6 Li px + 13 1.271711 1 Li pz 11 -1.258981 1 Li px + 105 1.097004 6 Li pz 103 -1.085069 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.785911D-01 - MO Center= 4.5D-02, -1.9D-01, 4.9D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.819855D-01 + MO Center= 2.3D-02, -1.8D-01, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.228830 6 Li s 73 -7.837706 5 Li s - 131 -7.866670 7 Li s 14 7.092639 1 Li s - 98 -3.699712 6 Li s 33 3.138280 2 H s - 53 3.125096 4 H s 10 -2.870277 1 Li s - 52 -2.598278 4 H s 32 -2.575506 2 H s + 102 8.853348 6 Li s 73 -7.949173 5 Li s + 131 -7.931107 7 Li s 14 7.817301 1 Li s + 98 -3.428827 6 Li s 10 -2.873498 1 Li s + 94 -2.377296 6 Li s 6 -2.308362 1 Li s + 32 -2.188407 2 H s 33 2.135417 2 H s - Vector 83 Occ=0.000000D+00 E= 3.822523D-01 - MO Center= -6.7D-02, -6.0D-01, -7.0D-02, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.862118D-01 + MO Center= -3.8D-02, -4.3D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.260624 1 Li s 102 -11.956478 6 Li s - 8 -2.971555 1 Li py 96 2.768290 6 Li py - 15 2.170764 1 Li px 17 2.128080 1 Li pz - 103 2.054445 6 Li px 105 2.016265 6 Li pz - 12 1.932482 1 Li py 10 -1.822932 1 Li s + 14 13.029846 1 Li s 102 -12.520080 6 Li s + 8 -2.323222 1 Li py 96 2.217164 6 Li py + 15 2.118430 1 Li px 17 2.088669 1 Li pz + 103 2.072333 6 Li px 105 2.052443 6 Li pz + 12 1.878823 1 Li py 100 -1.807960 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.977828D-01 - MO Center= -6.0D-03, -4.9D-01, -1.9D-02, r^2= 1.2D+01 + Vector 84 Occ=0.000000D+00 E= 4.012690D-01 + MO Center= -5.4D-02, -6.2D-01, 3.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.882336 4 H s 33 3.853534 2 H s - 6 2.269157 1 Li s 94 2.162543 6 Li s - 69 -2.025576 5 Li s 42 2.006970 3 H s - 127 -2.012092 7 Li s 149 1.756176 8 H s - 52 -1.648541 4 H s 32 -1.508785 2 H s + 33 4.406130 2 H s 53 4.274066 4 H s + 32 -2.636334 2 H s 42 2.401859 3 H s + 127 -2.228031 7 Li s 6 2.141288 1 Li s + 69 -2.144152 5 Li s 52 -2.039164 4 H s + 10 1.950109 1 Li s 149 1.721920 8 H s - Vector 85 Occ=0.000000D+00 E= 4.011676D-01 - MO Center= -2.7D-02, -4.5D-01, -1.8D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.023346D-01 + MO Center= 2.1D-02, -4.5D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.787722 2 H s 52 -7.754033 4 H s - 73 3.539920 5 Li s 131 -3.528640 7 Li s - 9 -2.378667 1 Li pz 97 -2.364323 6 Li pz - 7 2.328169 1 Li px 95 2.324543 6 Li px - 69 -1.531728 5 Li s 127 1.538405 7 Li s + 52 -7.594600 4 H s 32 7.361536 2 H s + 131 -3.306214 7 Li s 73 3.214489 5 Li s + 97 -2.449865 6 Li pz 7 2.431951 1 Li px + 9 -2.404804 1 Li pz 95 2.355232 6 Li px + 53 2.047488 4 H s 33 -1.673351 2 H s - Vector 86 Occ=0.000000D+00 E= 4.054688D-01 - MO Center= -5.6D-03, -5.3D-01, -4.2D-03, r^2= 9.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.034760D-01 + MO Center= -8.3D-04, -6.8D-01, 5.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.725100 1 Li s 98 -10.631252 6 Li s - 102 -7.837633 6 Li s 14 7.497027 1 Li s - 11 2.579908 1 Li px 13 2.547024 1 Li pz - 99 2.515100 6 Li px 101 2.466743 6 Li pz - 94 -2.072781 6 Li s 8 2.044410 1 Li py + 98 -10.292853 6 Li s 10 10.180544 1 Li s + 102 -5.711023 6 Li s 14 5.293132 1 Li s + 11 2.617206 1 Li px 13 2.593568 1 Li pz + 99 2.437287 6 Li px 101 2.396329 6 Li pz + 8 2.345275 1 Li py 94 -2.304023 6 Li s - Vector 87 Occ=0.000000D+00 E= 4.188588D-01 - MO Center= 1.7D-02, 5.1D-01, 8.8D-03, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.184859D-01 + MO Center= 1.6D-02, 5.6D-01, -8.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -1.882832 7 Li px 66 1.859408 5 Li px - 68 1.865379 5 Li pz 126 -1.822776 7 Li pz - 28 -1.465256 1 Li dyz 25 1.439919 1 Li dxy - 9 -1.426258 1 Li pz 7 1.408474 1 Li px - 116 1.339986 6 Li dyz 113 -1.320456 6 Li dxy + 66 1.821896 5 Li px 68 1.813863 5 Li pz + 124 -1.821419 7 Li px 126 -1.767953 7 Li pz + 28 -1.383858 1 Li dyz 25 1.360511 1 Li dxy + 116 1.313948 6 Li dyz 9 -1.298929 1 Li pz + 113 -1.299577 6 Li dxy 97 1.284088 6 Li pz - Vector 88 Occ=0.000000D+00 E= 4.236436D-01 - MO Center= -1.4D-02, -1.7D-02, -2.8D-03, r^2= 1.0D+01 + Vector 88 Occ=0.000000D+00 E= 4.218147D-01 + MO Center= 1.9D-03, -1.4D-01, -2.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.536004 4 H s 33 3.517989 2 H s - 73 -2.538130 5 Li s 131 2.503469 7 Li s - 67 -2.269965 5 Li py 125 2.278622 7 Li py - 144 -1.841015 7 Li dyy 86 1.828694 5 Li dyy - 32 1.580857 2 H s 52 -1.550800 4 H s + 33 3.254608 2 H s 53 -3.246717 4 H s + 32 2.630644 2 H s 52 -2.636577 4 H s + 67 -2.349940 5 Li py 125 2.337111 7 Li py + 86 2.003441 5 Li dyy 144 -1.993977 7 Li dyy + 73 -1.793375 5 Li s 131 1.800095 7 Li s - Vector 89 Occ=0.000000D+00 E= 4.320081D-01 - MO Center= 1.7D-01, 7.6D-02, 1.7D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.287844D-01 + MO Center= 7.7D-02, 2.5D-01, 8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.642485 8 H s 14 4.026059 1 Li s - 42 -3.934986 3 H s 69 2.723390 5 Li s - 102 -2.710846 6 Li s 127 2.720323 7 Li s - 98 -2.244921 6 Li s 150 -2.205798 8 H s - 66 -2.087333 5 Li px 126 -2.064700 7 Li pz + 69 10.640253 5 Li s 127 10.678666 7 Li s + 10 -6.519260 1 Li s 98 -6.523920 6 Li s + 43 -5.699606 3 H s 150 -5.625702 8 H s + 14 3.177388 1 Li s 131 -2.860864 7 Li s + 73 -2.838757 5 Li s 65 2.419431 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.335342D-01 - MO Center= -1.5D-01, 2.7D-01, -1.4D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.311464D-01 + MO Center= -8.3D-02, 2.3D-02, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.963435 5 Li s 127 10.974287 7 Li s - 10 -6.851247 1 Li s 98 -6.719628 6 Li s - 43 -5.777848 3 H s 150 -5.192702 8 H s - 102 2.410917 6 Li s 130 -2.408678 7 Li pz - 70 -2.360236 5 Li px 65 2.228734 5 Li s + 149 -4.325742 8 H s 42 4.295906 3 H s + 102 2.911516 6 Li s 14 -2.672397 1 Li s + 124 1.977387 7 Li px 68 1.924956 5 Li pz + 66 1.737983 5 Li px 126 1.739497 7 Li pz + 10 -1.544843 1 Li s 146 -1.176542 7 Li dzz - Vector 91 Occ=0.000000D+00 E= 4.536042D-01 - MO Center= -4.1D-02, -5.3D-01, -4.6D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.530462D-01 + MO Center= -3.0D-02, -5.6D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.452815 1 Li pz 7 3.385421 1 Li px - 97 3.357364 6 Li pz 95 -3.283649 6 Li px - 116 2.163529 6 Li dyz 25 2.142028 1 Li dxy - 28 -2.141082 1 Li dyz 113 -2.120067 6 Li dxy - 24 1.688447 1 Li dxx 29 -1.691299 1 Li dzz + 9 -3.390285 1 Li pz 7 3.352082 1 Li px + 97 3.339529 6 Li pz 95 -3.294340 6 Li px + 116 2.178135 6 Li dyz 113 -2.124164 6 Li dxy + 28 -2.111553 1 Li dyz 25 2.083416 1 Li dxy + 142 1.676494 7 Li dxy 84 -1.664498 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.562857D-01 - MO Center= -1.8D-02, -8.8D-02, -1.9D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.573509D-01 + MO Center= -3.7D-03, 1.1D-02, -7.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 3.212728 3 H s 149 2.927205 8 H s - 10 -2.768264 1 Li s 69 2.759018 5 Li s - 127 2.759046 7 Li s 98 -2.604317 6 Li s - 102 2.365826 6 Li s 73 -2.312475 5 Li s - 131 -2.318636 7 Li s 14 2.230297 1 Li s + 42 3.490052 3 H s 149 3.252770 8 H s + 10 -2.692667 1 Li s 73 -2.652210 5 Li s + 14 2.629917 1 Li s 98 -2.638596 6 Li s + 102 2.622409 6 Li s 131 -2.615625 7 Li s + 69 2.449872 5 Li s 127 2.440284 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.715050D-01 - MO Center= 2.9D-02, -3.2D-01, 2.5D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.696521D-01 + MO Center= 9.8D-03, -3.4D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.528579 7 Li s 73 4.491717 5 Li s - 67 -3.062988 5 Li py 125 3.067607 7 Li py - 127 2.946573 7 Li s 69 -2.896937 5 Li s - 53 2.094948 4 H s 97 2.096442 6 Li pz - 33 -2.056222 2 H s 95 -2.065490 6 Li px + 131 -4.497467 7 Li s 73 4.468017 5 Li s + 67 -2.996636 5 Li py 125 2.980754 7 Li py + 127 2.756311 7 Li s 69 -2.740950 5 Li s + 53 2.105826 4 H s 33 -2.094800 2 H s + 86 2.058753 5 Li dyy 144 -2.050844 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.753716D-01 - MO Center= -3.0D-02, -4.2D-01, -1.8D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.749883D-01 + MO Center= -2.1D-02, -3.7D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.274356 2 H s 52 4.253718 4 H s - 33 -3.855030 2 H s 53 -3.827047 4 H s - 42 3.723307 3 H s 149 3.565761 8 H s - 102 -2.780913 6 Li s 10 2.588075 1 Li s - 73 2.594307 5 Li s 14 -2.534259 1 Li s + 32 4.224786 2 H s 52 4.219085 4 H s + 42 4.015941 3 H s 149 3.826131 8 H s + 33 -3.805608 2 H s 53 -3.789146 4 H s + 102 -2.414183 6 Li s 10 2.245070 1 Li s + 14 -2.228320 1 Li s 73 2.234565 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.834022D-01 - MO Center= 5.4D-03, 6.3D-03, 5.8D-03, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.804395D-01 + MO Center= -1.1D-03, -2.6D-02, 6.9D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.204862 6 Li py 8 4.110641 1 Li py - 43 3.851192 3 H s 150 -3.582064 8 H s - 14 -3.274911 1 Li s 102 3.220400 6 Li s - 98 2.865366 6 Li s 115 -2.520880 6 Li dyy - 10 -2.345637 1 Li s 27 2.340677 1 Li dyy + 96 -3.972144 6 Li py 8 3.947302 1 Li py + 43 3.849252 3 H s 150 -3.628921 8 H s + 14 -2.923710 1 Li s 98 2.863066 6 Li s + 102 2.853892 6 Li s 10 -2.474232 1 Li s + 115 -2.442251 6 Li dyy 27 2.287745 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.396184D-01 - MO Center= 7.9D-02, 2.3D-01, 8.0D-02, r^2= 1.2D+01 + Vector 96 Occ=0.000000D+00 E= 5.405356D-01 + MO Center= 2.3D-01, 1.9D-01, 2.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.509645 6 Li s 73 -6.056821 5 Li s - 131 -6.059460 7 Li s 14 5.604985 1 Li s - 96 -4.239722 6 Li py 8 -4.166135 1 Li py - 67 -3.915469 5 Li py 125 -3.881450 7 Li py - 126 -3.863976 7 Li pz 66 -3.785308 5 Li px + 94 5.025056 6 Li s 42 4.798729 3 H s + 95 -4.493008 6 Li px 97 -4.412921 6 Li pz + 150 4.112208 8 H s 102 -4.010458 6 Li s + 149 -3.716598 8 H s 6 -3.611656 1 Li s + 114 2.944976 6 Li dxz 7 -2.695938 1 Li px + + Vector 97 Occ=0.000000D+00 E= 5.415824D-01 + MO Center= -2.1D-01, 2.6D-01, -2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.578454 1 Li s 73 -5.216511 5 Li s + 131 -5.233721 7 Li s 102 4.833786 6 Li s + 96 -4.029925 6 Li py 68 3.796727 5 Li pz + 124 3.762741 7 Li px 43 -3.704159 3 H s + 7 -3.570066 1 Li px 9 -3.535597 1 Li pz + + Vector 98 Occ=0.000000D+00 E= 6.053015D-01 + MO Center= -1.6D-02, -3.4D-01, -1.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 24.685469 1 Li s 102 -24.280894 6 Li s + 7 -6.104627 1 Li px 9 -6.019167 1 Li pz + 95 -5.877325 6 Li px 97 -5.765594 6 Li pz + 6 -5.518832 1 Li s 94 5.458354 6 Li s + 98 -3.259882 6 Li s 10 3.205889 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.410453D-01 + MO Center= 6.5D-03, 4.6D-01, 8.8D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.930337 7 Li s 73 11.793990 5 Li s + 126 -4.089628 7 Li pz 66 3.966454 5 Li px + 68 -3.889655 5 Li pz 124 3.874955 7 Li px + 67 3.771996 5 Li py 125 -3.752368 7 Li py + 143 -2.768312 7 Li dxz 85 2.731307 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.570278D-01 + MO Center= 1.4D-02, 1.8D-01, 1.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.288835 6 Li s 73 -6.857329 5 Li s + 131 -6.714316 7 Li s 14 6.632298 1 Li s + 65 4.310011 5 Li s 123 4.326311 7 Li s + 42 -3.120231 3 H s 149 -3.071349 8 H s + 96 -2.968797 6 Li py 8 -2.796383 1 Li py + + Vector 101 Occ=0.000000D+00 E= 8.328289D-01 + MO Center= 2.8D-02, 7.7D-01, 2.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.974860 4 H s 32 2.956926 2 H s + 67 -2.167559 5 Li py 125 2.156683 7 Li py + 73 -1.699409 5 Li s 131 1.689802 7 Li s + 86 1.587955 5 Li dyy 144 -1.577077 7 Li dyy + 145 -1.348140 7 Li dyz 84 1.317491 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.535179D-01 + MO Center= -1.1D-02, -7.0D-01, -1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.895754 2 H s 52 -3.883241 4 H s + 69 0.931213 5 Li s 127 -0.906424 7 Li s + 65 -0.849339 5 Li s 123 0.851361 7 Li s + 67 -0.832435 5 Li py 125 0.835721 7 Li py + 117 0.831349 6 Li dzz 24 0.824460 1 Li dxx + + Vector 103 Occ=0.000000D+00 E= 8.606854D-01 + MO Center= -1.7D-01, -6.7D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.688204 1 Li s 98 -2.591146 6 Li s + 102 2.460215 6 Li s 14 -2.203784 1 Li s + 94 1.539812 6 Li s 150 1.403859 8 H s + 43 -1.333004 3 H s 115 -1.230768 6 Li dyy + 6 -1.212532 1 Li s 27 1.115214 1 Li dyy + + Vector 104 Occ=0.000000D+00 E= 8.609290D-01 + MO Center= 1.6D-01, -1.2D-01, -1.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.095521 6 Li px 97 1.077822 6 Li pz + 9 -1.064039 1 Li pz 7 0.999410 1 Li px + 112 0.878465 6 Li dxx 29 -0.847375 1 Li dzz + 24 0.799707 1 Li dxx 117 -0.730629 6 Li dzz + 113 -0.664178 6 Li dxy 28 -0.592575 1 Li dyz + + Vector 105 Occ=0.000000D+00 E= 8.637373D-01 + MO Center= -7.8D-03, 2.9D-02, -2.4D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.111300 1 Li s 94 2.935466 6 Li s + 127 -2.905422 7 Li s 69 -2.887038 5 Li s + 42 2.675269 3 H s 149 2.492808 8 H s + 102 2.178594 6 Li s 98 1.906942 6 Li s + 14 1.851082 1 Li s 73 -1.841533 5 Li s + + Vector 106 Occ=0.000000D+00 E= 9.139340D-01 + MO Center= 8.4D-03, 4.3D-01, 1.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.730404 1 Li pz 24 0.732645 1 Li dxx + 29 -0.733877 1 Li dzz 7 0.720766 1 Li px + 112 0.713108 6 Li dxx 117 -0.714602 6 Li dzz + 97 0.683866 6 Li pz 95 -0.670909 6 Li px + 49 0.596704 3 H pz 156 -0.595236 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.537285D-01 + MO Center= 1.8D-02, 8.6D-01, 2.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.811771 6 Li s 73 -2.601766 5 Li s + 131 -2.605306 7 Li s 14 2.459053 1 Li s + 43 -1.915192 3 H s 150 -1.843104 8 H s + 149 1.512307 8 H s 42 1.311264 3 H s + 6 1.298891 1 Li s 94 1.212955 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.725225D-01 + MO Center= -1.5D-03, -9.9D-02, -6.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.027313 2 H s 52 -4.043626 4 H s + 65 1.985305 5 Li s 123 -1.984679 7 Li s + 53 1.568562 4 H s 33 -1.558893 2 H s + 85 -1.240785 5 Li dxz 143 1.240353 7 Li dxz + 67 -1.113850 5 Li py 125 1.092458 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.842393D-01 + MO Center= -8.3D-03, -5.0D-01, -1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.772341 1 Li s 94 2.674157 6 Li s + 69 -2.456065 5 Li s 127 -2.458883 7 Li s + 53 1.543404 4 H s 33 1.534314 2 H s + 115 -1.151862 6 Li dyy 27 -1.079449 1 Li dyy + 98 0.881896 6 Li s 52 -0.846300 4 H s + + Vector 110 Occ=0.000000D+00 E= 1.020497D+00 + MO Center= 2.2D-02, 1.0D+00, 2.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.084296 1 Li s 102 -15.088491 6 Li s + 42 3.315457 3 H s 149 -3.179805 8 H s + 7 -2.274704 1 Li px 9 -2.245575 1 Li pz + 95 -2.207083 6 Li px 96 2.172315 6 Li py + 97 -2.159919 6 Li pz 8 -1.939267 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.083970D+00 + MO Center= -8.2D-03, -3.6D-01, -1.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.486514 5 Li s 123 3.483836 7 Li s + 32 -1.639890 2 H s 52 -1.638499 4 H s + 83 -1.186921 5 Li dxx 146 -1.184183 7 Li dzz + 141 -1.162371 7 Li dxx 88 -1.155877 5 Li dzz + 42 -1.034486 3 H s 149 -1.033142 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.091668D+00 + MO Center= -6.0D-03, -3.1D-01, -7.9D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.463514 2 H s 52 3.458923 4 H s + 65 -3.199200 5 Li s 123 -3.200425 7 Li s + 149 2.034002 8 H s 42 2.005548 3 H s + 69 1.917471 5 Li s 127 1.926910 7 Li s + 10 -1.455969 1 Li s 43 -1.426853 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.151613D+00 + MO Center= -6.4D-02, 2.2D-01, 7.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.111791 6 Li s 14 6.019526 1 Li s + 6 2.649115 1 Li s 94 -2.520330 6 Li s + 10 2.163562 1 Li s 98 -2.067509 6 Li s + 41 1.406396 3 H s 148 -1.393155 8 H s + 27 -1.277123 1 Li dyy 115 1.259553 6 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.153032D+00 + MO Center= 6.7D-02, -3.7D-01, -7.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.722205 1 Li dyz 19 0.716716 1 Li dxy + 110 0.717700 6 Li dyz 107 -0.699739 6 Li dxy + 81 0.621979 5 Li dyz 78 0.616169 5 Li dxy + 116 -0.551181 6 Li dyz 136 -0.542682 7 Li dxy + 25 -0.536537 1 Li dxy 28 0.511451 1 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.174448D+00 + MO Center= 4.0D-02, 2.3D-02, 2.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.796300 1 Li s 94 3.726777 6 Li s + 14 -3.229002 1 Li s 73 2.999178 5 Li s + 131 2.922845 7 Li s 102 -2.757621 6 Li s + 98 2.607995 6 Li s 10 2.335432 1 Li s + 69 -1.401771 5 Li s 67 1.380560 5 Li py + + Vector 116 Occ=0.000000D+00 E= 1.181579D+00 + MO Center= -2.0D-02, 4.2D-02, -8.6D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.039073 7 Li s 65 4.986098 5 Li s + 127 -2.400230 7 Li s 69 2.353662 5 Li s + 131 2.159621 7 Li s 73 -2.054271 5 Li s + 141 1.496916 7 Li dxx 88 -1.477626 5 Li dzz + 83 -1.465428 5 Li dxx 146 1.462188 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.183907D+00 + MO Center= -1.4D-02, 7.7D-01, -1.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -1.916771 8 H s 41 1.871019 3 H s + 102 1.851590 6 Li s 10 -1.471859 1 Li s + 43 1.250124 3 H s 150 -1.240516 8 H s + 14 -1.130009 1 Li s 42 1.089677 3 H s + 98 1.059573 6 Li s 149 -0.913262 8 H s + + Vector 118 Occ=0.000000D+00 E= 1.213210D+00 + MO Center= 1.5D-03, 4.0D-01, 5.2D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.850381 7 Li s 73 1.828675 5 Li s + 53 -1.496428 4 H s 33 1.486095 2 H s + 126 -1.458948 7 Li pz 66 1.424991 5 Li px + 68 -1.422513 5 Li pz 124 1.405094 7 Li px + 143 -1.243387 7 Li dxz 85 1.232250 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.225195D+00 + MO Center= 7.4D-03, -1.8D-01, 7.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.124020 6 Li pz 116 1.123321 6 Li dyz + 7 1.096134 1 Li px 9 -1.089265 1 Li pz + 95 -1.088903 6 Li px 113 -1.085015 6 Li dxy + 25 1.053592 1 Li dxy 28 -1.041850 1 Li dyz + 142 0.886322 7 Li dxy 87 -0.872414 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.239524D+00 + MO Center= -1.1D-02, -9.5D-01, -1.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.145810 6 Li s 6 4.080736 1 Li s + 102 4.060551 6 Li s 14 -4.009249 1 Li s + 10 3.403492 1 Li s 98 -3.384931 6 Li s + 96 -1.566879 6 Li py 8 1.459316 1 Li py + 113 1.366319 6 Li dxy 25 1.327391 1 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.250208D+00 + MO Center= 1.7D-02, 7.2D-01, 1.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.829682 5 Li s 127 5.839571 7 Li s + 43 -3.475966 3 H s 98 -3.400125 6 Li s + 65 3.356417 5 Li s 123 3.362552 7 Li s + 150 -3.364410 8 H s 10 -3.320773 1 Li s + 14 2.659493 1 Li s 73 -2.612542 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.309909D+00 + MO Center= -4.1D-02, -4.1D-01, -2.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.445514 6 Li s 14 3.324896 1 Li s + 94 1.928989 6 Li s 6 -1.903324 1 Li s + 96 1.014742 6 Li py 8 -0.989955 1 Li py + 98 0.795030 6 Li s 10 -0.789635 1 Li s + 7 -0.660614 1 Li px 9 -0.662914 1 Li pz + + Vector 123 Occ=0.000000D+00 E= 1.313159D+00 + MO Center= 1.7D-02, -4.4D-01, 1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.778787 2 H s 53 2.774965 4 H s + 32 -2.244871 2 H s 52 -2.243812 4 H s + 14 1.708223 1 Li s 131 -1.508126 7 Li s + 73 -1.491173 5 Li s 102 1.258973 6 Li s + 94 1.025807 6 Li s 10 -0.925073 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.326334D+00 + MO Center= 1.4D-02, -4.3D-01, -2.2D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.603485 1 Li dxx 23 -0.594335 1 Li dzz + 111 -0.595600 6 Li dzz 106 0.591868 6 Li dxx + 57 0.428472 4 H px 37 -0.420989 2 H px + 59 0.412664 4 H pz 39 -0.409807 2 H pz + 77 0.387048 5 Li dxx 140 -0.377989 7 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.334650D+00 + MO Center= -1.1D-02, -4.4D-02, -1.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.412014 5 Li s 123 -1.399975 7 Li s + 69 -0.883674 5 Li s 127 0.885026 7 Li s + 79 -0.803444 5 Li dxz 137 0.806241 7 Li dxz + 33 -0.792023 2 H s 53 0.777343 4 H s + 22 -0.649373 1 Li dyz 19 0.637201 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.359223D+00 + MO Center= -1.0D-02, 8.0D-02, 3.0D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.712420 6 Li s 123 -1.705597 7 Li s + 65 -1.692274 5 Li s 6 1.611439 1 Li s + 14 -1.507144 1 Li s 131 1.382729 7 Li s + 73 1.366872 5 Li s 102 -1.287443 6 Li s + 52 -0.875218 4 H s 32 -0.870304 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.367701D+00 + MO Center= -1.6D-02, -1.0D+00, -2.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.812894 1 Li s 94 -6.753762 6 Li s + 115 2.288685 6 Li dyy 27 -2.263062 1 Li dyy + 98 -1.945495 6 Li s 10 1.891008 1 Li s + 114 -1.685709 6 Li dxz 26 1.644993 1 Li dxz + 29 -1.410900 1 Li dzz 24 -1.384503 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.385776D+00 + MO Center= 1.6D-02, 6.1D-01, 2.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.604967 3 H pz 156 0.602591 8 H pz + 47 0.598653 3 H px 154 -0.589558 8 H px + 135 -0.529171 7 Li dxx 82 0.524051 5 Li dzz + 77 -0.493396 5 Li dxx 140 0.491013 7 Li dzz + 78 0.443456 5 Li dxy 139 -0.443996 7 Li dyz + + Vector 129 Occ=0.000000D+00 E= 1.450732D+00 + MO Center= -1.8D-02, -7.4D-01, -2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.494186 7 Li s 73 4.458995 5 Li s + 123 -2.743269 7 Li s 65 2.703970 5 Li s + 33 -1.483560 2 H s 53 1.482963 4 H s + 144 1.483053 7 Li dyy 86 -1.470234 5 Li dyy + 146 1.404276 7 Li dzz 83 -1.370641 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.465503D+00 + MO Center= -1.2D-02, -2.8D-01, -1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.269492 6 Li s 6 3.223897 1 Li s + 65 2.349859 5 Li s 69 -2.333614 5 Li s + 127 -2.325776 7 Li s 123 2.293690 7 Li s + 14 -2.051480 1 Li s 73 2.017861 5 Li s + 102 -2.018644 6 Li s 131 1.947091 7 Li s + + Vector 131 Occ=0.000000D+00 E= 1.507680D+00 + MO Center= 7.0D-03, 6.9D-01, 1.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.775923 5 Li s 131 -1.766318 7 Li s + 139 -0.826264 7 Li dyz 65 0.810446 5 Li s + 78 0.797149 5 Li dxy 123 -0.795709 7 Li s + 81 -0.775525 5 Li dyz 136 0.776184 7 Li dxy + 79 0.583566 5 Li dxz 86 -0.578305 5 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.558802D+00 + MO Center= 3.7D-02, 1.1D+00, 4.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.370257 3 H s 148 -5.368017 8 H s + 102 2.925713 6 Li s 14 -2.848219 1 Li s + 154 2.654655 8 H px 47 2.639971 3 H px + 156 2.609686 8 H pz 49 2.595837 3 H pz + 43 -2.464871 3 H s 150 2.374736 8 H s + + Vector 133 Occ=0.000000D+00 E= 1.600205D+00 + MO Center= -4.2D-03, 9.7D-02, -7.3D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.744863 5 Li s 123 12.718441 7 Li s + 6 11.948323 1 Li s 94 11.806769 6 Li s + 86 -4.738580 5 Li dyy 144 -4.730022 7 Li dyy + 88 -4.589740 5 Li dzz 83 -4.560432 5 Li dxx + 141 -4.569139 7 Li dxx 146 -4.564708 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.649738D+00 + MO Center= 1.7D-02, 8.1D-01, 1.2D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.677703 5 Li s 123 -16.634306 7 Li s + 86 -6.602787 5 Li dyy 144 6.577216 7 Li dyy + 83 -6.325840 5 Li dxx 88 -6.308032 5 Li dzz + 146 6.324821 7 Li dzz 141 6.277987 7 Li dxx + 61 -3.122388 5 Li s 119 3.113013 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.705906D+00 + MO Center= -1.0D-02, -4.0D-01, -3.3D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.639362 1 Li s 94 13.700583 6 Li s + 123 -9.098095 7 Li s 65 -8.993888 5 Li s + 115 -5.723551 6 Li dyy 27 -5.626516 1 Li dyy + 24 -5.395876 1 Li dxx 29 -5.401249 1 Li dzz + 112 -5.394141 6 Li dxx 117 -5.390392 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.731214D+00 + MO Center= -2.0D-02, -1.1D+00, -2.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.435365 1 Li s 102 -15.441030 6 Li s + 6 13.700252 1 Li s 94 -13.716627 6 Li s + 24 -6.560279 1 Li dxx 29 -6.539431 1 Li dzz + 112 6.544857 6 Li dxx 117 6.518595 6 Li dzz + 115 6.005335 6 Li dyy 27 -5.961462 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.435929D+00 + MO Center= -5.5D-03, -6.5D-01, -2.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.476738 4 H s 32 2.451126 2 H s + 51 -2.008874 4 H s 31 -1.992637 2 H s + 102 -1.938175 6 Li s 131 1.892321 7 Li s + 14 -1.859312 1 Li s 73 1.867301 5 Li s + 53 -1.556573 4 H s 33 -1.546361 2 H s + + Vector 138 Occ=0.000000D+00 E= 2.483061D+00 + MO Center= -2.4D-02, -8.3D-01, -1.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.971094 2 H s 52 -2.953628 4 H s + 31 -2.105689 2 H s 51 2.089322 4 H s + 73 1.988937 5 Li s 131 -1.981190 7 Li s + 33 -1.335770 2 H s 53 1.321778 4 H s + 30 1.168751 2 H s 50 -1.159511 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.620691D+00 + MO Center= 6.4D-02, 1.2D+00, 6.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.271513 8 H s 42 1.821886 3 H s + 148 -1.804409 8 H s 6 -1.252041 1 Li s + 102 -1.215552 6 Li s 69 1.144544 5 Li s + 127 1.146644 7 Li s 147 1.146626 8 H s + 150 -1.075224 8 H s 41 -1.032470 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.639604D+00 + MO Center= 1.1D-03, 1.5D+00, 8.9D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.244955 3 H s 148 -3.967186 8 H s + 42 -2.819577 3 H s 149 2.389568 8 H s + 94 1.993826 6 Li s 14 1.939737 1 Li s + 6 -1.728921 1 Li s 102 -1.685366 6 Li s + 43 1.670276 3 H s 150 -1.504335 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.476914D+00 + MO Center= -1.2D-02, -8.9D-01, -2.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.848662 6 Li s 14 1.825522 1 Li s + 6 -1.560483 1 Li s 94 1.552510 6 Li s + 98 -1.131864 6 Li s 10 1.113741 1 Li s + 34 0.655760 2 H px 54 0.658670 4 H px + 56 0.649254 4 H pz 36 0.643976 2 H pz + + Vector 142 Occ=0.000000D+00 E= 3.491672D+00 + MO Center= -2.4D-02, -9.0D-01, -1.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.668184 2 H px 54 -0.656878 4 H px + 56 -0.653585 4 H pz 36 0.649865 2 H pz + 97 0.640753 6 Li pz 9 -0.630245 1 Li pz + 95 -0.632300 6 Li px 7 0.617707 1 Li px + 37 -0.591818 2 H px 57 0.581243 4 H px + + Vector 143 Occ=0.000000D+00 E= 3.511540D+00 + MO Center= -1.9D-02, -9.3D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.258384 5 Li s 123 -1.261268 7 Li s + 73 -0.973404 5 Li s 131 0.977469 7 Li s + 35 -0.781199 2 H py 55 0.784685 4 H py + 38 0.744397 2 H py 58 -0.747570 4 H py + 67 -0.546319 5 Li py 125 0.545139 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.535037D+00 + MO Center= -1.6D-02, -9.0D-01, -2.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.143938 5 Li s 123 1.140167 7 Li s + 69 -1.082341 5 Li s 127 -1.085079 7 Li s + 10 0.931102 1 Li s 98 0.920774 6 Li s + 55 0.866533 4 H py 35 0.861489 2 H py + 58 -0.830965 4 H py 38 -0.826241 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.598031D+00 + MO Center= 2.2D-04, -8.6D-01, -3.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.823062 4 H s 32 1.779940 2 H s + 65 1.434934 5 Li s 123 -1.433941 7 Li s + 56 0.574681 4 H pz 53 0.570100 4 H s + 33 -0.561806 2 H s 34 -0.551257 2 H px + 54 -0.544106 4 H px 36 0.535320 2 H pz + + Vector 146 Occ=0.000000D+00 E= 3.609966D+00 + MO Center= 5.5D-03, 8.7D-01, 4.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.976587 5 Li s 127 1.980807 7 Li s + 14 1.831067 1 Li s 73 -1.750255 5 Li s + 131 -1.756150 7 Li s 102 1.667318 6 Li s + 43 -1.364966 3 H s 150 -1.288574 8 H s + 6 -1.203634 1 Li s 94 -1.204845 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.717588D+00 + MO Center= -7.9D-04, -1.0D-01, 5.1D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.568549 2 H s 52 1.567889 4 H s + 33 -0.759246 2 H s 53 -0.758443 4 H s + 41 0.729240 3 H s 148 0.724853 8 H s + 94 -0.715672 6 Li s 6 -0.693926 1 Li s + 42 -0.603601 3 H s 149 -0.606392 8 H s + + Vector 148 Occ=0.000000D+00 E= 4.156936D+00 + MO Center= 5.1D-02, 1.5D+00, 5.1D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.851515 5 Li s 123 -1.827016 7 Li s + 153 -0.653631 8 H pz 151 0.641565 8 H px + 46 -0.625703 3 H pz 44 0.616008 3 H px + 131 0.590263 7 Li s 73 -0.580915 5 Li s + 156 0.553966 8 H pz 154 -0.543127 8 H px + + Vector 149 Occ=0.000000D+00 E= 4.183005D+00 + MO Center= 3.1D-02, 1.2D+00, 3.9D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.719560 3 H s 149 1.726143 8 H s + 6 1.362489 1 Li s 94 1.216240 6 Li s + 32 1.194791 2 H s 52 1.189637 4 H s + 127 1.131895 7 Li s 69 1.123941 5 Li s + 123 -1.092462 7 Li s 65 -1.067943 5 Li s + + Vector 150 Occ=0.000000D+00 E= 4.197455D+00 + MO Center= 3.3D-02, 1.5D+00, 4.0D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.347075 6 Li s 14 4.289038 1 Li s + 94 1.544315 6 Li s 6 -1.372073 1 Li s + 42 1.037152 3 H s 149 -0.984663 8 H s + 45 0.935248 3 H py 152 -0.924140 8 H py + 48 -0.878156 3 H py 155 0.848123 8 H py + + Vector 151 Occ=0.000000D+00 E= 4.209244D+00 + MO Center= 2.4D-02, 1.5D+00, 3.2D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.682662 3 H pz 44 0.672127 3 H px + 49 0.658612 3 H pz 153 0.655136 8 H pz + 47 -0.645681 3 H px 151 -0.644695 8 H px + 156 -0.630651 8 H pz 154 0.623656 8 H px + 124 0.152643 7 Li px 68 -0.150558 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.308367D+00 + MO Center= 1.5D-02, 1.2D-01, 1.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.327054 5 Li s 123 2.335129 7 Li s + 94 -1.385187 6 Li s 6 -1.276065 1 Li s + 60 -0.797061 5 Li s 118 -0.799502 7 Li s + 89 0.753358 6 Li s 1 0.720377 1 Li s + 90 -0.712530 6 Li s 119 0.689146 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.343058D+00 + MO Center= -4.4D-02, -1.1D+00, -4.8D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.350432 1 Li s 94 -3.296397 6 Li s + 14 -2.047492 1 Li s 102 2.016809 6 Li s + 1 -1.180851 1 Li s 89 1.151649 6 Li s + 98 1.126220 6 Li s 10 -1.106687 1 Li s + 2 1.074059 1 Li s 90 -1.047785 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.356716D+00 + MO Center= 1.7D-02, 9.4D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.561884 5 Li s 123 -2.559229 7 Li s + 60 -1.114498 5 Li s 118 1.114301 7 Li s + 61 1.010017 5 Li s 119 -1.010409 7 Li s + 82 -0.653615 5 Li dzz 77 -0.647827 5 Li dxx + 80 -0.650872 5 Li dyy 135 0.650114 7 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404960D+00 + MO Center= 2.4D-03, -2.8D-01, 1.9D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.308403 1 Li s 94 2.309999 6 Li s + 65 2.138891 5 Li s 123 2.146646 7 Li s + 89 -0.869447 6 Li s 1 -0.854439 1 Li s + 60 -0.741179 5 Li s 118 -0.741702 7 Li s + 90 0.705121 6 Li s 2 0.688504 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.597314D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.838160 6 Li s 14 1.797727 1 Li s + 41 -1.618680 3 H s 148 1.620245 8 H s + 42 -1.315696 3 H s 149 1.319443 8 H s + 47 -1.056035 3 H px 154 -1.059163 8 H px + 49 -1.038155 3 H pz 156 -1.041698 8 H pz alpha - beta orbital overlaps @@ -17628,98 +28990,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.998 0.998 0.999 0.999 0.999 0.999 1.000 0.953 0.878 0.990 + overlap 0.997 0.997 1.000 1.000 0.999 0.999 1.000 0.954 0.929 0.990 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.928 0.920 0.985 0.935 0.944 0.977 0.923 0.987 0.807 0.972 + beta 10 12 13 14 15 16 17 18 19 20 + overlap 0.982 0.985 0.923 0.935 0.939 0.977 0.921 0.986 0.823 0.977 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 21 23 22 25 27 26 28 29 34 - overlap 0.812 0.790 0.961 0.988 0.922 0.891 0.945 0.983 0.954 0.854 + beta 21 24 23 22 25 27 26 28 29 35 + overlap 0.807 0.832 0.964 0.992 0.920 0.899 0.942 0.983 0.951 0.697 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 36 39 33 35 35 38 40 - overlap 0.906 0.870 0.840 0.919 0.915 0.724 0.669 0.658 0.920 0.871 + beta 30 31 32 37 39 36 34 33 38 40 + overlap 0.859 0.871 0.920 0.897 0.909 0.660 0.795 0.784 0.919 0.870 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 44 45 43 46 47 48 50 51 - overlap 0.949 0.988 0.978 0.894 0.953 0.981 0.919 0.921 0.810 0.977 + beta 41 42 43 45 44 46 47 48 51 50 + overlap 0.957 0.987 0.980 0.894 0.950 0.982 0.906 0.913 0.804 0.937 alpha 51 52 53 54 55 56 57 58 59 60 - beta 50 49 53 52 57 55 56 58 59 60 - overlap 0.566 0.957 0.968 0.977 0.718 0.968 0.985 0.992 0.981 0.990 + beta 57 49 52 53 57 55 56 58 59 60 + overlap 0.570 0.961 0.833 0.821 0.694 0.960 0.978 0.990 0.981 0.990 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.993 0.971 0.990 0.974 0.991 0.972 0.969 0.994 0.982 + beta 61 62 64 65 63 66 67 68 69 70 + overlap 0.996 0.993 0.979 0.983 0.992 0.995 0.959 0.954 0.994 0.986 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 76 75 77 78 81 80 - overlap 0.990 0.996 0.987 0.964 0.965 0.999 0.995 0.995 0.935 0.926 + beta 71 72 73 74 76 75 77 78 81 79 + overlap 0.990 0.996 0.984 0.973 0.978 0.998 0.994 0.991 0.945 0.991 alpha 81 82 83 84 85 86 87 88 89 90 - beta 79 83 82 84 86 85 87 89 88 90 - overlap 0.869 0.843 0.989 0.978 0.927 0.991 0.984 0.920 0.995 0.972 + beta 80 83 82 86 84 85 87 90 88 89 + overlap 0.949 0.952 0.989 0.891 0.949 0.992 0.986 0.930 0.994 0.980 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 95 91 93 94 97 96 98 99 100 - overlap 0.978 0.782 0.996 0.997 0.991 0.771 0.981 0.931 0.998 0.987 + beta 92 91 95 93 94 96 97 98 99 100 + overlap 0.960 0.844 0.668 0.997 0.992 0.704 0.874 0.925 0.998 0.986 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 104 105 103 102 106 107 110 108 109 - overlap 0.971 0.899 0.927 0.983 0.976 0.934 0.952 0.986 0.992 0.990 + beta 101 105 104 103 102 106 107 108 110 109 + overlap 0.969 0.956 0.912 0.982 0.976 0.925 0.958 0.991 0.980 0.985 alpha 111 112 113 114 115 116 117 118 119 120 - beta 112 111 113 114 117 115 116 118 119 120 - overlap 0.747 0.754 0.930 0.999 0.922 0.980 0.990 0.989 0.998 0.995 + beta 111 112 113 114 117 115 116 119 118 120 + overlap 0.794 0.796 0.884 0.997 0.878 0.980 0.993 0.997 0.991 0.995 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 128 126 127 132 129 - overlap 0.991 0.984 0.987 0.996 0.997 0.985 0.952 0.914 0.932 1.000 + beta 121 122 123 124 125 126 127 128 132 129 + overlap 0.989 0.989 0.996 0.975 0.997 0.804 0.790 0.976 0.953 1.000 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 140 137 139 138 - overlap 0.997 0.996 0.999 1.000 0.999 0.992 0.943 0.837 0.792 1.000 + beta 130 131 133 134 135 136 140 137 138 139 + overlap 0.997 0.996 0.999 1.000 0.999 0.990 0.975 0.858 1.000 0.844 alpha 141 142 143 144 145 146 147 148 149 150 - beta 145 141 142 143 144 147 146 148 151 150 - overlap 0.929 0.999 1.000 0.999 0.903 0.721 0.929 0.911 0.999 0.989 + beta 146 141 142 143 144 147 145 148 151 150 + overlap 0.878 0.999 1.000 1.000 0.917 0.686 0.960 0.936 1.000 0.996 alpha 151 152 153 154 155 156 beta 149 152 153 154 155 156 - overlap 0.768 0.964 0.988 0.982 0.999 0.983 + overlap 0.769 0.958 0.991 0.976 0.999 0.988 -------------------------- Expectation value of S2: -------------------------- - = 0.7536 (Exact = 0.7500) + = 0.7537 (Exact = 0.7500) center of mass -------------- - x = -0.00333842 y = -0.16721919 z = -0.00440457 + x = -0.00330437 y = -0.14130848 z = -0.00419522 moments of inertia (a.u.) ------------------ - 255.108012138334 -1.407356029315 47.057660188794 - -1.407356029315 261.271774089835 -1.065236797201 - 47.057660188794 -1.065236797201 253.749929675648 + 258.800748244688 -1.256509258927 47.744691705384 + -1.256509258927 266.829320386724 -0.795453334382 + 47.744691705384 -0.795453334382 257.063089304095 Multipole analysis of the density --------------------------------- @@ -17728,20 +29090,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.001777 -0.021162 0.023977 -0.004592 - 1 0 1 0 0.179482 -0.391417 1.465623 -0.894724 - 1 0 0 1 -0.003667 -0.023238 0.030263 -0.010692 + 1 1 0 0 0.002706 -0.014634 0.021568 -0.004228 + 1 0 1 0 0.300076 -0.467629 1.385602 -0.617897 + 1 0 0 1 0.000163 -0.018454 0.027073 -0.008455 - 2 2 0 0 -4.723019 -36.034965 -28.625406 59.937351 - 2 1 1 0 0.086257 -0.369964 -0.459734 0.915955 - 2 1 0 1 -2.303192 9.400416 12.048516 -23.752124 - 2 0 2 0 -5.464039 -39.206268 -32.548946 66.291174 - 2 0 1 1 0.060391 -0.328987 -0.407700 0.797078 - 2 0 0 2 -4.663665 -36.306090 -29.001288 60.643713 + 2 2 0 0 -4.417529 -36.415528 -28.911344 60.909343 + 2 1 1 0 0.080008 -0.327462 -0.426299 0.833769 + 2 1 0 1 -2.501419 9.386062 12.036056 -23.923536 + 2 0 2 0 -5.379631 -39.028618 -32.433610 66.082596 + 2 0 1 1 0.046604 -0.259243 -0.347776 0.653623 + 2 0 0 2 -4.312762 -36.751468 -29.322027 61.760733 Line search: - step= 1.00 grad=-6.8D-04 hess= 6.7D-05 energy= -31.957576 mode=restrict - new step= 4.00 predicted energy= -31.958611 + step= 1.00 grad=-1.4D-04 hess= 2.6D-05 energy= -31.957788 mode=downhill + new step= 2.77 predicted energy= -31.957869 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 4 @@ -17755,14 +29125,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.94847914 -1.16794596 -0.93930367 - 2 h 1.0000 -0.99030300 -0.89424362 0.96486987 - 3 h 1.0000 -0.25591054 1.61227722 -0.24285243 - 4 h 1.0000 0.95142876 -0.88518945 -1.01056806 - 5 li 3.0000 1.29875474 0.85379364 -1.28592497 - 6 li 3.0000 0.90558249 -1.22639869 0.88382984 - 7 li 3.0000 -1.27097097 0.83976259 1.32210929 - 8 h 1.0000 0.33464415 1.57813638 0.33679960 + 1 li 3.0000 -0.94920927 -1.12164154 -0.94007547 + 2 h 1.0000 -0.99602731 -0.90982209 0.97172861 + 3 h 1.0000 -0.27132824 1.55582012 -0.25880809 + 4 h 1.0000 0.96016566 -0.89938284 -1.01457134 + 5 li 3.0000 1.30411922 0.88270428 -1.29426877 + 6 li 3.0000 0.90700979 -1.18706957 0.88760745 + 7 li 3.0000 -1.27593642 0.86836145 1.32932637 + 8 h 1.0000 0.34595308 1.52122230 0.34802071 Atomic Mass ----------- @@ -17771,13 +29141,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.1028269310 + Effective nuclear repulsion energy (a.u.) 22.1158896841 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0103542669 -1.3065276848 -0.0181782794 + -0.0062112811 -0.7655254694 -0.0110763951 NWChem DFT Module @@ -17811,9 +29181,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -17822,15 +29192,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 18.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -17838,7 +29208,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -17850,1961 +29220,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 255.8 - Time prior to 1st pass: 255.8 + Time after variat. SCF: 46.3 + Time prior to 1st pass: 46.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000026609058 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 15.000002366545 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9574862864 -5.41D+01 7.46D-04 1.12D-03 260.5 - 4.65D-04 7.46D-04 - Grid integrated density: 15.000026267823 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9584122246 -9.26D-04 5.62D-04 2.74D-04 265.0 - 5.58D-05 3.33D-05 - Grid integrated density: 15.000026330740 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9585210537 -1.09D-04 2.60D-04 2.82D-05 269.7 - 2.14D-05 5.12D-06 - Grid integrated density: 15.000026339298 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9585486953 -2.76D-05 1.19D-04 6.88D-06 274.2 - 8.57D-06 8.74D-07 - Grid integrated density: 15.000026343541 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -31.9585517449 -3.05D-06 2.09D-05 1.81D-07 278.8 - 2.95D-06 5.25D-08 - Grid integrated density: 15.000026346985 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -31.9585518559 -1.11D-07 7.45D-06 8.56D-09 283.5 - 6.55D-07 6.99D-09 + d= 0,ls=0.0,diis 1 -31.9578244292 -5.41D+01 2.24D-04 6.59D-05 46.9 + 1.72D-04 5.42D-05 + Grid integrated density: 15.000002391381 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9578698869 -4.55D-05 1.19D-04 5.50D-06 47.4 + 1.57D-05 3.21D-06 + Grid integrated density: 15.000002398792 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9578726484 -2.76D-06 1.67D-05 7.35D-07 48.0 + 4.46D-06 5.84D-07 + Grid integrated density: 15.000002400498 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9578731773 -5.29D-07 1.92D-05 8.45D-08 48.5 + 1.56D-06 3.09D-08 + Grid integrated density: 15.000002401433 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9578732596 -8.23D-08 6.69D-06 9.93D-09 49.1 + 8.47D-07 3.25D-09 + Grid integrated density: 15.000002401745 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9578732673 -7.74D-09 8.63D-07 1.59D-10 49.6 + 1.28D-07 1.77D-10 + Grid integrated density: 15.000002401696 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9578732676 -2.96D-10 3.65D-07 2.43D-11 50.2 + 8.27D-08 1.47D-11 - Total DFT energy = -31.958551855889 - One electron energy = -82.989181004684 - Coulomb energy = 37.360696054362 - Exchange-Corr. energy = -8.432893836578 - Nuclear repulsion energy = 22.102826931010 + Total DFT energy = -31.957873267640 + One electron energy = -83.039382868200 + Coulomb energy = 37.393500741953 + Exchange-Corr. energy = -8.427880825470 + Nuclear repulsion energy = 22.115889684078 - Numeric. integr. density = 15.000026346985 + Numeric. integr. density = 15.000002401696 - Total iterative time = 27.6s + Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.287082D+00 - MO Center= 1.2D+00, 8.5D-01, -1.2D+00, r^2= 5.1D-01 + Vector 1 Occ=1.000000D+00 E=-2.288399D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.611274 5 Li s 61 0.394974 5 Li s + 60 0.610289 5 Li s 61 0.394014 5 Li s + 118 0.111101 7 Li s 65 0.077146 5 Li s + 119 0.072313 7 Li s 86 -0.053671 5 Li dyy + 83 -0.052281 5 Li dxx 88 -0.052230 5 Li dzz + 66 0.031531 5 Li px 68 -0.031205 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.286920D+00 - MO Center= -1.2D+00, 8.4D-01, 1.2D+00, r^2= 5.1D-01 + Vector 2 Occ=1.000000D+00 E=-2.288241D+00 + MO Center= -1.2D+00, 8.7D-01, 1.2D+00, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.611327 7 Li s 119 0.394750 7 Li s + 118 0.610338 7 Li s 119 0.393816 7 Li s + 60 -0.111385 5 Li s 123 0.081468 7 Li s + 61 -0.071287 5 Li s 144 -0.055054 7 Li dyy + 146 -0.052730 7 Li dzz 141 -0.052109 7 Li dxx + 126 0.030304 7 Li pz 124 -0.028860 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.271595D+00 - MO Center= -2.6D-01, -1.2D+00, -2.6D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.270655D+00 + MO Center= -2.5D-01, -1.1D+00, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.491417 1 Li s 89 0.377912 6 Li s - 2 0.317363 1 Li s 90 0.244804 6 Li s + 1 0.489974 1 Li s 89 0.379859 6 Li s + 2 0.316252 1 Li s 90 0.245892 6 Li s + 6 0.074463 1 Li s 94 0.066199 6 Li s + 24 -0.043755 1 Li dxx 29 -0.043748 1 Li dzz + 27 -0.042908 1 Li dyy 10 0.035245 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.270916D+00 - MO Center= 2.2D-01, -1.2D+00, 2.1D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.269987D+00 + MO Center= 2.1D-01, -1.2D+00, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.492162 6 Li s 1 -0.378886 1 Li s - 90 0.314940 6 Li s 2 -0.241738 1 Li s - 102 0.220254 6 Li s 14 -0.218914 1 Li s + 89 0.490700 6 Li s 1 -0.380798 1 Li s + 90 0.313908 6 Li s 2 -0.242903 1 Li s + 14 -0.224131 1 Li s 102 0.223617 6 Li s + 98 0.073802 6 Li s 10 -0.066438 1 Li s + 112 -0.050378 6 Li dxx 117 -0.050041 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.755816D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.4D-01 + Vector 5 Occ=1.000000D+00 E=-6.662634D-01 + MO Center= 3.5D-02, 1.5D+00, 4.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229503 3 H s 148 0.229191 8 H s - 40 0.195964 3 H s 147 0.195859 8 H s - 42 0.167842 3 H s 149 0.167506 8 H s + 41 0.228451 3 H s 148 0.228148 8 H s + 40 0.192130 3 H s 147 0.192042 8 H s + 42 0.171825 3 H s 149 0.171714 8 H s + 69 0.124132 5 Li s 127 0.124322 7 Li s + 65 0.101888 5 Li s 123 0.101840 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.658709D-01 - MO Center= -1.6D-02, -7.8D-01, -2.2D-02, r^2= 3.0D+00 + Vector 6 Occ=1.000000D+00 E=-4.612473D-01 + MO Center= -1.6D-02, -7.9D-01, -1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.229468 2 H s 52 0.229764 4 H s - 6 0.208217 1 Li s 94 0.205964 6 Li s - 31 0.181981 2 H s 51 0.182345 4 H s + 32 0.231038 2 H s 52 0.231031 4 H s + 6 0.208276 1 Li s 94 0.206419 6 Li s + 31 0.183320 2 H s 51 0.183302 4 H s + 30 0.143859 2 H s 50 0.143855 4 H s + 65 0.125781 5 Li s 123 0.125872 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.223605D-01 - MO Center= -1.9D-02, -8.3D-01, -2.0D-02, r^2= 3.4D+00 + Vector 7 Occ=1.000000D+00 E=-4.202762D-01 + MO Center= -1.6D-02, -8.3D-01, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.238215 2 H s 52 -0.237807 4 H s - 31 0.204523 2 H s 51 -0.204243 4 H s - 65 -0.161839 5 Li s 123 0.162177 7 Li s - 30 0.158938 2 H s 50 -0.158701 4 H s + 32 0.238326 2 H s 52 -0.238315 4 H s + 31 0.203880 2 H s 51 -0.203862 4 H s + 65 -0.162389 5 Li s 123 0.162422 7 Li s + 30 0.158131 2 H s 50 -0.158139 4 H s + 5 0.058921 1 Li pz 93 0.058918 6 Li pz - Vector 8 Occ=1.000000D+00 E=-2.816415D-01 - MO Center= 2.3D-02, 8.6D-01, 2.6D-02, r^2= 5.6D+00 + Vector 8 Occ=1.000000D+00 E=-2.879934D-01 + MO Center= 1.8D-02, 9.3D-01, 2.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.451891 3 H s 149 -0.452264 8 H s - 150 -0.450973 8 H s 43 0.445698 3 H s - 98 -0.275636 6 Li s 10 0.268445 1 Li s - 94 -0.257234 6 Li s 6 0.251269 1 Li s + 42 0.466808 3 H s 149 -0.467817 8 H s + 150 -0.445098 8 H s 43 0.440765 3 H s + 98 -0.254146 6 Li s 10 0.251467 1 Li s + 94 -0.238129 6 Li s 6 0.236136 1 Li s + 41 0.138375 3 H s 148 -0.138649 8 H s - Vector 9 Occ=0.000000D+00 E=-1.503920D-01 - MO Center= 1.9D-02, 5.7D-01, 1.2D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.500172D-01 + MO Center= 1.9D-02, 6.7D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.497606 6 Li s 98 0.469321 6 Li s - 10 0.440981 1 Li s 14 0.428183 1 Li s - 73 -0.428512 5 Li s 131 -0.429595 7 Li s - 33 -0.417481 2 H s 53 -0.418662 4 H s - 69 0.346556 5 Li s 127 0.343261 7 Li s + 102 0.506741 6 Li s 98 0.495457 6 Li s + 10 0.467456 1 Li s 14 0.460744 1 Li s + 73 -0.447174 5 Li s 131 -0.448561 7 Li s + 33 -0.404059 2 H s 53 -0.404970 4 H s + 69 0.294776 5 Li s 127 0.292157 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.334731D-01 - MO Center= 3.1D-02, 1.6D+00, 4.4D-02, r^2= 1.0D+01 + Vector 10 Occ=0.000000D+00 E=-1.331884D-01 + MO Center= 2.2D-02, 1.6D+00, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.063665 5 Li s 127 -1.062701 7 Li s - 65 0.431537 5 Li s 123 -0.430150 7 Li s - 33 0.292713 2 H s 53 -0.291567 4 H s - 73 0.272097 5 Li s 131 -0.270045 7 Li s - 125 -0.154832 7 Li py 67 0.153907 5 Li py + 69 1.040513 5 Li s 127 -1.041055 7 Li s + 65 0.437619 5 Li s 123 -0.437089 7 Li s + 33 0.291447 2 H s 53 -0.289724 4 H s + 73 0.256669 5 Li s 131 -0.254600 7 Li s + 67 0.145200 5 Li py 125 -0.145609 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.264210D-01 - MO Center= -2.7D-02, -2.2D+00, -3.6D-02, r^2= 7.1D+00 + Vector 11 Occ=0.000000D+00 E=-1.225180D-01 + MO Center= -1.9D-02, -2.2D+00, -2.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.476537 7 Li s 69 0.471269 5 Li s - 98 -0.314016 6 Li s 10 -0.304310 1 Li s - 123 0.279419 7 Li s 65 0.277673 5 Li s - 33 -0.230207 2 H s 53 -0.228715 4 H s - 43 -0.219665 3 H s 8 0.194580 1 Li py + 69 0.482444 5 Li s 127 0.484847 7 Li s + 98 -0.325582 6 Li s 10 -0.310317 1 Li s + 65 0.290638 5 Li s 123 0.291455 7 Li s + 43 -0.239602 3 H s 33 -0.219856 2 H s + 53 -0.219488 4 H s 150 -0.197112 8 H s - Vector 12 Occ=0.000000D+00 E=-1.195891D-01 - MO Center= -1.2D-01, -1.0D+00, -1.2D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.187795D-01 + MO Center= -1.4D-01, -1.0D+00, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.196681 3 H s 150 -1.197417 8 H s - 10 -0.932152 1 Li s 98 0.852604 6 Li s - 149 -0.439231 8 H s 42 0.436992 3 H s - 6 -0.368982 1 Li s 94 0.347114 6 Li s - 14 -0.298943 1 Li s 102 0.242750 6 Li s + 43 1.170654 3 H s 150 -1.168141 8 H s + 10 -1.015572 1 Li s 98 0.924635 6 Li s + 149 -0.432294 8 H s 42 0.429497 3 H s + 6 -0.380370 1 Li s 94 0.353955 6 Li s + 14 -0.306347 1 Li s 102 0.248847 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.186974D-01 - MO Center= 9.6D-04, 2.3D-01, -1.1D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.183865D-01 + MO Center= 1.5D-02, 2.7D-01, 8.8D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.244497 7 Li px 66 0.243038 5 Li px - 68 0.241225 5 Li pz 126 -0.239530 7 Li pz - 70 0.177104 5 Li px 128 -0.175736 7 Li px - 130 -0.173995 7 Li pz 72 0.172841 5 Li pz + 124 -0.247968 7 Li px 66 0.245167 5 Li px + 68 0.243196 5 Li pz 126 -0.240921 7 Li pz + 128 -0.174152 7 Li px 70 0.172928 5 Li px + 72 0.171304 5 Li pz 130 -0.170577 7 Li pz + 9 0.147909 1 Li pz 97 -0.146714 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.124748D-01 - MO Center= 9.0D-02, 7.1D-01, 9.3D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.120396D-01 + MO Center= 1.0D-01, 7.3D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.918836 6 Li s 10 0.868361 1 Li s - 73 -0.692531 5 Li s 131 -0.692959 7 Li s - 14 0.663727 1 Li s 102 0.649231 6 Li s - 33 -0.490374 2 H s 53 -0.491145 4 H s - 69 -0.485332 5 Li s 127 -0.486184 7 Li s + 98 0.988057 6 Li s 10 0.913914 1 Li s + 73 -0.692942 5 Li s 131 -0.695891 7 Li s + 102 0.664396 6 Li s 14 0.658013 1 Li s + 127 -0.515331 7 Li s 69 -0.510986 5 Li s + 33 -0.502718 2 H s 53 -0.504465 4 H s - Vector 15 Occ=0.000000D+00 E=-7.565603D-02 - MO Center= 4.7D-02, 1.5D+00, 3.6D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.536014D-02 + MO Center= 4.7D-02, 1.4D+00, 2.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.537499 2 H s 53 0.535716 4 H s - 98 -0.504933 6 Li s 131 -0.492812 7 Li s - 73 -0.488608 5 Li s 10 -0.485120 1 Li s - 14 0.467025 1 Li s 102 0.364571 6 Li s - 123 0.273100 7 Li s 65 0.271491 5 Li s + 98 0.570989 6 Li s 10 0.551021 1 Li s + 33 -0.514750 2 H s 53 -0.513506 4 H s + 131 0.479264 7 Li s 73 0.468226 5 Li s + 14 -0.439540 1 Li s 102 -0.367784 6 Li s + 123 -0.276630 7 Li s 65 -0.274524 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.931777D-02 - MO Center= -2.0D-02, -6.2D-01, -5.2D-03, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.871296D-02 + MO Center= -2.0D-02, -5.0D-01, 1.1D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.012261 5 Li s 131 -1.003152 7 Li s - 65 -0.318464 5 Li s 69 -0.317772 5 Li s - 123 0.316139 7 Li s 127 0.316586 7 Li s - 75 -0.310460 5 Li py 133 0.309521 7 Li py - 53 -0.292807 4 H s 33 0.290632 2 H s + 73 1.127785 5 Li s 131 -1.124965 7 Li s + 69 -0.359958 5 Li s 127 0.358238 7 Li s + 75 -0.331689 5 Li py 133 0.331943 7 Li py + 65 -0.327618 5 Li s 123 0.325330 7 Li s + 68 -0.258171 5 Li pz 124 0.253438 7 Li px - Vector 17 Occ=0.000000D+00 E=-6.051865D-02 - MO Center= 2.7D-02, 1.7D+00, 3.4D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.071904D-02 + MO Center= 2.3D-02, 1.8D+00, 3.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.647099 6 Li s 10 1.638839 1 Li s - 14 0.659016 1 Li s 102 -0.648963 6 Li s - 150 0.574612 8 H s 43 -0.550411 3 H s - 99 0.351328 6 Li px 101 0.346850 6 Li pz - 94 -0.343278 6 Li s 11 0.340896 1 Li px + 98 -1.595344 6 Li s 10 1.584430 1 Li s + 150 0.534298 8 H s 43 -0.513344 3 H s + 94 -0.339654 6 Li s 6 0.337117 1 Li s + 99 0.317474 6 Li px 101 0.313286 6 Li pz + 11 0.309117 1 Li px 13 0.303222 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.072289D-02 - MO Center= 2.0D-02, 9.9D-03, 1.4D-02, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.057761D-02 + MO Center= 2.9D-02, 5.0D-01, 2.5D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.717967 5 Li s 131 1.720967 7 Li s - 102 -0.975791 6 Li s 14 -0.716784 1 Li s - 104 -0.476407 6 Li py 103 0.459073 6 Li px - 105 0.447845 6 Li pz 15 -0.442452 1 Li px - 17 -0.437518 1 Li pz 16 -0.413729 1 Li py + 73 1.353409 5 Li s 131 1.354349 7 Li s + 102 -0.558951 6 Li s 103 0.423963 6 Li px + 15 -0.418524 1 Li px 17 -0.413789 1 Li pz + 105 0.415305 6 Li pz 14 -0.408572 1 Li s + 104 -0.379342 6 Li py 16 -0.330089 1 Li py - Vector 19 Occ=0.000000D+00 E=-4.483224D-02 - MO Center= -3.0D-03, 1.6D-02, -3.5D-02, r^2= 4.7D+01 + Vector 19 Occ=0.000000D+00 E=-4.430827D-02 + MO Center= 4.4D-02, 6.8D-01, -3.9D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -0.829545 5 Li pz 134 -0.815783 7 Li pz - 74 0.804847 5 Li px 132 0.798558 7 Li px - 69 -0.685752 5 Li s 127 0.682389 7 Li s - 15 -0.663702 1 Li px 17 0.656999 1 Li pz - 103 -0.640198 6 Li px 105 0.624997 6 Li pz + 73 1.446621 5 Li s 131 -1.260081 7 Li s + 74 -0.928020 5 Li px 76 0.929239 5 Li pz + 134 0.918601 7 Li pz 132 -0.892425 7 Li px + 69 0.850421 5 Li s 127 -0.837393 7 Li s + 33 0.541941 2 H s 53 -0.541914 4 H s - Vector 20 Occ=0.000000D+00 E=-4.427691D-02 - MO Center= -1.8D-01, -3.9D+00, -1.9D-01, r^2= 5.4D+01 + Vector 20 Occ=0.000000D+00 E=-4.348029D-02 + MO Center= -2.0D-01, -3.8D+00, -1.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.598235 1 Li s 73 -8.295946 5 Li s - 131 -8.244576 7 Li s 102 7.875579 6 Li s - 16 2.236048 1 Li py 104 2.095141 6 Li py - 75 1.213397 5 Li py 133 1.191455 7 Li py - 134 1.150648 7 Li pz 74 1.129895 5 Li px + 14 10.010529 1 Li s 131 -9.747299 7 Li s + 73 -9.645324 5 Li s 102 9.208730 6 Li s + 16 2.407208 1 Li py 104 2.320236 6 Li py + 75 1.471160 5 Li py 133 1.476941 7 Li py + 134 1.356074 7 Li pz 74 1.303830 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.263094D-02 - MO Center= -2.6D-02, -3.0D+00, -7.4D-03, r^2= 4.7D+01 + Vector 21 Occ=0.000000D+00 E=-4.251602D-02 + MO Center= 1.5D-02, 1.2D+00, 1.6D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.000440 6 Li s 14 11.477578 1 Li s - 131 3.816108 7 Li s 73 -3.294568 5 Li s - 104 -2.390907 6 Li py 16 2.137414 1 Li py - 15 2.004718 1 Li px 43 -2.001391 3 H s - 150 1.999476 8 H s 103 1.922674 6 Li px + 73 10.592128 5 Li s 131 -10.563684 7 Li s + 75 -2.370453 5 Li py 133 2.354492 7 Li py + 17 1.527189 1 Li pz 105 1.517553 6 Li pz + 15 -1.447170 1 Li px 103 -1.435007 6 Li px + 134 1.286284 7 Li pz 74 -1.248087 5 Li px - Vector 22 Occ=0.000000D+00 E=-4.257443D-02 - MO Center= 2.7D-02, 1.3D+00, 2.3D-02, r^2= 6.1D+01 + Vector 22 Occ=0.000000D+00 E=-4.215600D-02 + MO Center= -5.6D-02, -3.7D+00, -7.7D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.393906 5 Li s 131 -10.267807 7 Li s - 102 -4.135421 6 Li s 14 4.009710 1 Li s - 75 -2.321466 5 Li py 133 2.290839 7 Li py - 17 1.900319 1 Li pz 105 1.844788 6 Li pz - 134 1.513746 7 Li pz 76 1.418897 5 Li pz + 102 -15.000996 6 Li s 14 14.614674 1 Li s + 104 -2.465091 6 Li py 16 2.184720 1 Li py + 15 2.093324 1 Li px 17 2.032943 1 Li pz + 103 2.005297 6 Li px 105 1.913738 6 Li pz + 43 -1.854122 3 H s 150 1.849298 8 H s - Vector 23 Occ=0.000000D+00 E=-4.032643D-02 - MO Center= 6.2D-03, 1.8D+00, 1.1D-02, r^2= 6.4D+01 + Vector 23 Occ=0.000000D+00 E=-3.994517D-02 + MO Center= 4.8D-02, 1.4D+00, 6.9D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.991675 5 Li s 14 5.933431 1 Li s - 131 -5.910788 7 Li s 102 5.849064 6 Li s - 75 1.807344 5 Li py 133 1.781294 7 Li py - 134 1.143821 7 Li pz 74 1.112689 5 Li px - 15 1.092927 1 Li px 76 -1.094301 5 Li pz + 102 4.648351 6 Li s 73 -4.412468 5 Li s + 131 -4.419800 7 Li s 14 4.056343 1 Li s + 75 1.586779 5 Li py 133 1.581220 7 Li py + 103 -1.030745 6 Li px 105 -1.015116 6 Li pz + 15 0.966293 1 Li px 17 0.948068 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.902263D-02 - MO Center= 4.7D-03, 6.3D-01, 1.0D-02, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.891057D-02 + MO Center= 1.4D-02, 7.2D-01, 1.3D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.052216 7 Li px 74 1.037259 5 Li px - 76 1.025822 5 Li pz 134 -1.010503 7 Li pz - 105 -0.324554 6 Li pz 17 0.307545 1 Li pz - 103 0.304626 6 Li px 15 -0.294024 1 Li px + 132 -1.065090 7 Li px 74 1.057554 5 Li px + 76 1.056932 5 Li pz 134 -1.044216 7 Li pz + 103 0.273971 6 Li px 105 -0.272290 6 Li pz + 15 -0.264385 1 Li px 17 0.257752 1 Li pz + 13 -0.124906 1 Li pz 11 0.121498 1 Li px - Vector 25 Occ=0.000000D+00 E=-3.762842D-02 - MO Center= 1.6D-02, -1.0D+00, 7.6D-03, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.690143D-02 + MO Center= 5.7D-03, -1.0D+00, -2.6D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.737074 6 Li pz 103 -2.705890 6 Li px - 17 -2.671736 1 Li pz 15 2.624866 1 Li px - 132 -1.772969 7 Li px 74 1.740725 5 Li px - 76 1.732048 5 Li pz 134 -1.694733 7 Li pz - 101 0.765236 6 Li pz 99 -0.757405 6 Li px + 17 -2.801337 1 Li pz 105 2.813665 6 Li pz + 103 -2.795001 6 Li px 15 2.727742 1 Li px + 74 1.796909 5 Li px 132 -1.803247 7 Li px + 76 1.793878 5 Li pz 134 -1.763946 7 Li pz + 13 -0.745365 1 Li pz 101 0.747333 6 Li pz - Vector 26 Occ=0.000000D+00 E=-3.511178D-02 - MO Center= 2.9D-02, -2.2D-01, 3.1D-02, r^2= 5.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.464629D-02 + MO Center= 1.1D-02, -2.1D-01, 2.3D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.851350 6 Li s 14 17.696793 1 Li s - 103 4.278114 6 Li px 105 4.228739 6 Li pz - 15 4.183781 1 Li px 17 4.097163 1 Li pz - 16 -2.441523 1 Li py 104 2.170126 6 Li py - 74 -1.367475 5 Li px 132 -1.359997 7 Li px + 14 14.502277 1 Li s 102 -14.487089 6 Li s + 103 3.893161 6 Li px 105 3.880445 6 Li pz + 15 3.815274 1 Li px 17 3.706478 1 Li pz + 16 -3.159168 1 Li py 104 2.904386 6 Li py + 132 -1.551861 7 Li px 74 -1.514170 5 Li px - Vector 27 Occ=0.000000D+00 E=-3.343541D-02 - MO Center= 4.8D-02, 1.8D+00, 5.3D-03, r^2= 6.4D+01 + Vector 27 Occ=0.000000D+00 E=-3.288340D-02 + MO Center= 5.9D-02, 1.3D+00, 1.3D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.473316 1 Li s 131 -6.064959 7 Li s - 73 -5.938883 5 Li s 102 5.564184 6 Li s - 75 1.838896 5 Li py 133 1.829862 7 Li py - 10 -1.340408 1 Li s 98 -1.244502 6 Li s - 33 1.095769 2 H s 53 1.087553 4 H s + 14 9.655810 1 Li s 131 -9.382955 7 Li s + 73 -9.251874 5 Li s 102 8.896703 6 Li s + 75 2.380303 5 Li py 133 2.364557 7 Li py + 104 1.085432 6 Li py 16 1.047921 1 Li py + 10 -1.004206 1 Li s 98 -0.959100 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.171850D-02 - MO Center= -1.0D-01, -1.6D-01, 8.2D-02, r^2= 7.8D+01 + Vector 28 Occ=0.000000D+00 E=-3.123153D-02 + MO Center= -3.0D-02, 3.9D-02, 2.3D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.678111 5 Li s 131 -19.055477 7 Li s - 76 4.108556 5 Li pz 74 -4.027345 5 Li px - 134 3.911236 7 Li pz 132 -3.841848 7 Li px - 102 -1.029416 6 Li s 33 0.888849 2 H s - 53 -0.826531 4 H s 133 -0.701297 7 Li py + 73 20.667311 5 Li s 131 -20.190751 7 Li s + 76 4.222085 5 Li pz 74 -4.146147 5 Li px + 134 4.153834 7 Li pz 132 -4.094679 7 Li px + 33 0.787335 2 H s 53 -0.772080 4 H s + 133 -0.579731 7 Li py 15 -0.508672 1 Li px - Vector 29 Occ=0.000000D+00 E=-3.156392D-02 - MO Center= 3.8D-02, -5.6D-04, -8.0D-02, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E=-3.100541D-02 + MO Center= -3.7D-02, 4.9D-01, -3.3D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 16.857403 7 Li s 102 -15.991877 6 Li s - 14 -15.036686 1 Li s 73 15.030556 5 Li s - 75 -3.183479 5 Li py 133 -3.101819 7 Li py - 10 -2.234779 1 Li s 134 -2.218964 7 Li pz - 98 -2.124748 6 Li s 104 -2.113604 6 Li py + 131 -15.544584 7 Li s 102 15.162477 6 Li s + 73 -14.981466 5 Li s 14 14.500084 1 Li s + 75 2.922144 5 Li py 133 2.880658 7 Li py + 10 2.540924 1 Li s 98 2.420649 6 Li s + 134 2.176010 7 Li pz 74 2.021089 5 Li px - Vector 30 Occ=0.000000D+00 E=-3.107080D-02 - MO Center= 5.0D-02, -1.2D+00, 3.6D-02, r^2= 3.7D+01 + Vector 30 Occ=0.000000D+00 E=-2.980969D-02 + MO Center= 4.2D-02, -6.8D-01, 3.3D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.099407 6 Li s 14 9.418744 1 Li s - 150 -5.545893 8 H s 43 5.449462 3 H s - 104 -2.947434 6 Li py 98 2.821114 6 Li s - 10 -2.753946 1 Li s 16 2.733892 1 Li py - 103 1.021785 6 Li px 11 -1.014860 1 Li px + 150 -5.406377 8 H s 43 5.340228 3 H s + 102 -2.927606 6 Li s 98 2.853230 6 Li s + 10 -2.806138 1 Li s 14 2.455423 1 Li s + 104 -1.524516 6 Li py 16 1.349891 1 Li py + 11 -0.996457 1 Li px 13 -0.982943 1 Li pz - Vector 31 Occ=0.000000D+00 E=-2.761480D-02 - MO Center= 6.2D-02, 2.4D+00, 7.0D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.720229D-02 + MO Center= 4.9D-02, 2.1D+00, 5.8D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 77.065532 1 Li s 102 -77.239996 6 Li s - 15 8.932147 1 Li px 17 8.821334 1 Li pz - 103 8.761241 6 Li px 105 8.601923 6 Li pz - 104 -5.761372 6 Li py 16 5.194368 1 Li py - 132 3.279422 7 Li px 74 3.251567 5 Li px + 102 -77.591456 6 Li s 14 77.050875 1 Li s + 15 8.980329 1 Li px 17 8.859141 1 Li pz + 103 8.837657 6 Li px 105 8.669469 6 Li pz + 104 -5.994887 6 Li py 16 5.279908 1 Li py + 132 3.287227 7 Li px 74 3.238569 5 Li px - Vector 32 Occ=0.000000D+00 E=-2.335555D-02 - MO Center= -3.4D-02, -2.4D+00, -5.1D-02, r^2= 5.2D+01 + Vector 32 Occ=0.000000D+00 E=-2.247727D-02 + MO Center= -6.5D-02, -2.5D+00, -6.1D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.694149 6 Li s 73 -35.456506 5 Li s - 131 -35.097423 7 Li s 14 34.854840 1 Li s - 104 6.832477 6 Li py 16 6.547819 1 Li py - 75 5.400143 5 Li py 133 5.281395 7 Li py - 15 3.307694 1 Li px 17 3.247934 1 Li pz + 14 38.179575 1 Li s 73 -38.339707 5 Li s + 102 38.039577 6 Li s 131 -36.845536 7 Li s + 104 7.168103 6 Li py 16 6.977574 1 Li py + 75 5.779077 5 Li py 133 5.423989 7 Li py + 15 3.792397 1 Li px 17 3.521240 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.234750D-02 - MO Center= -6.2D-02, -2.0D+00, -7.3D-02, r^2= 6.5D+01 + Vector 33 Occ=0.000000D+00 E=-2.235171D-02 + MO Center= -5.2D-02, -2.0D+00, -7.3D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.285894 7 Li s 73 26.803945 5 Li s - 133 6.079323 7 Li py 75 -6.020405 5 Li py - 17 4.341287 1 Li pz 15 -4.257755 1 Li px - 103 -4.222045 6 Li px 105 4.221569 6 Li pz - 127 -2.937239 7 Li s 69 2.918880 5 Li s + 131 -30.132950 7 Li s 73 27.895862 5 Li s + 133 6.225243 7 Li py 75 -5.905778 5 Li py + 17 4.514731 1 Li pz 103 -4.344453 6 Li px + 15 -4.223627 1 Li px 105 4.231638 6 Li pz + 127 -3.082880 7 Li s 69 2.978375 5 Li s - Vector 34 Occ=0.000000D+00 E=-1.707392D-02 - MO Center= 5.2D-03, -3.6D-01, 5.1D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.649609D-02 + MO Center= 3.5D-05, -3.2D-01, 9.4D-05, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.177664 6 Li pz 103 -5.125500 6 Li px - 17 -5.049873 1 Li pz 15 4.943772 1 Li px - 132 -3.744805 7 Li px 76 3.686508 5 Li pz - 74 3.601143 5 Li px 134 -3.531937 7 Li pz - 13 1.016702 1 Li pz 101 -1.015496 6 Li pz + 103 -5.122321 6 Li px 105 5.134814 6 Li pz + 17 -5.051832 1 Li pz 15 4.890012 1 Li px + 132 -3.706479 7 Li px 76 3.669103 5 Li pz + 74 3.572987 5 Li px 134 -3.512109 7 Li pz + 13 1.025515 1 Li pz 101 -1.028069 6 Li pz - Vector 35 Occ=0.000000D+00 E=-1.458914D-02 - MO Center= -1.5D-02, -1.0D+00, -1.9D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.406288D-02 + MO Center= -1.7D-02, -1.0D+00, -1.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.331241 1 Li s 102 -25.340501 6 Li s - 103 6.140941 6 Li px 105 6.056872 6 Li pz - 15 5.969409 1 Li px 17 5.803456 1 Li pz - 16 -5.227729 1 Li py 104 4.827502 6 Li py - 76 -2.220615 5 Li pz 134 -2.227062 7 Li pz + 14 24.301129 1 Li s 102 -24.068174 6 Li s + 103 5.929684 6 Li px 105 5.937829 6 Li pz + 15 5.809940 1 Li px 17 5.680107 1 Li pz + 16 -5.247972 1 Li py 104 4.862408 6 Li py + 132 -2.304505 7 Li px 74 -2.238720 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.291752D-02 - MO Center= 6.3D-02, 7.7D-01, -1.7D-02, r^2= 7.2D+01 + Vector 36 Occ=0.000000D+00 E=-1.319026D-02 + MO Center= 1.1D-01, 3.1D+00, 3.2D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.952292 5 Li s 131 -43.196326 7 Li s - 74 -7.167222 5 Li px 134 7.191261 7 Li pz - 76 7.054976 5 Li pz 132 -6.891203 7 Li px - 75 -4.479748 5 Li py 133 4.281441 7 Li py - 127 -2.804881 7 Li s 69 2.769133 5 Li s + 73 41.983221 5 Li s 131 -41.595984 7 Li s + 75 -6.398027 5 Li py 133 6.265641 7 Li py + 134 5.927765 7 Li pz 74 -5.851960 5 Li px + 76 5.653054 5 Li pz 132 -5.522792 7 Li px + 69 -3.701714 5 Li s 127 3.646792 7 Li s - Vector 37 Occ=0.000000D+00 E=-1.239581D-02 - MO Center= 3.9D-02, 1.8D+00, 3.6D-02, r^2= 4.7D+01 + Vector 37 Occ=0.000000D+00 E=-1.160090D-02 + MO Center= -9.6D-03, -7.1D-01, -1.9D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.806267 7 Li s 73 20.651345 5 Li s - 69 -6.766125 5 Li s 127 6.743325 7 Li s - 75 -4.572999 5 Li py 133 4.572221 7 Li py - 33 -3.555602 2 H s 53 3.565101 4 H s - 105 2.545940 6 Li pz 17 2.514192 1 Li pz + 73 22.837192 5 Li s 131 -22.752899 7 Li s + 69 5.715706 5 Li s 127 -5.719523 7 Li s + 76 4.544925 5 Li pz 134 4.563688 7 Li pz + 74 -4.491854 5 Li px 132 -4.465287 7 Li px + 71 -1.941656 5 Li py 129 1.924465 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.105347D-02 - MO Center= -5.5D-02, 4.2D-01, 2.4D-02, r^2= 7.1D+01 + Vector 38 Occ=0.000000D+00 E=-1.128223D-02 + MO Center= 2.5D-03, 2.2D+00, 9.9D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 39.418778 1 Li s 131 -38.336509 7 Li s - 73 -37.537601 5 Li s 102 36.651552 6 Li s - 104 6.832497 6 Li py 16 6.720437 1 Li py - 75 6.093106 5 Li py 133 6.117702 7 Li py - 134 4.751026 7 Li pz 74 4.509817 5 Li px + 14 34.276940 1 Li s 131 -33.552309 7 Li s + 73 -32.871353 5 Li s 102 32.397847 6 Li s + 133 5.699885 7 Li py 75 5.654619 5 Li py + 104 5.632024 6 Li py 16 5.589363 1 Li py + 98 -4.618084 6 Li s 134 4.476726 7 Li pz - Vector 39 Occ=0.000000D+00 E=-9.470216D-03 - MO Center= -7.8D-03, 6.2D-01, 2.0D-02, r^2= 5.9D+01 + Vector 39 Occ=0.000000D+00 E=-8.651192D-03 + MO Center= -3.6D-02, -9.7D-01, -3.0D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.162869 7 Li s 69 5.127506 5 Li s - 33 -2.436805 2 H s 53 -2.413366 4 H s - 102 -2.088415 6 Li s 73 1.917958 5 Li s - 131 1.701172 7 Li s 71 -1.679150 5 Li py - 129 -1.677310 7 Li py 130 -1.499315 7 Li pz + 14 15.092804 1 Li s 73 -14.916402 5 Li s + 131 -14.917844 7 Li s 102 14.606256 6 Li s + 127 -3.931408 7 Li s 69 -3.880049 5 Li s + 33 3.761545 2 H s 53 3.740404 4 H s + 104 3.261910 6 Li py 16 3.079871 1 Li py - Vector 40 Occ=0.000000D+00 E=-2.105208D-04 - MO Center= 1.6D-02, -7.1D-01, 1.2D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-5.965730D-04 + MO Center= 2.3D-03, -5.9D-01, 4.8D-04, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 106.312060 1 Li s 102 -106.791995 6 Li s - 15 13.131917 1 Li px 17 12.950308 1 Li pz - 103 12.861449 6 Li px 105 12.600792 6 Li pz - 10 10.513748 1 Li s 98 -9.896045 6 Li s - 104 -8.443636 6 Li py 16 7.450858 1 Li py + 102 -106.882464 6 Li s 14 106.208594 1 Li s + 15 13.107978 1 Li px 17 12.947573 1 Li pz + 103 12.880151 6 Li px 105 12.644687 6 Li pz + 10 10.291701 1 Li s 98 -10.019173 6 Li s + 104 -8.432210 6 Li py 16 7.360087 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.284214D-03 - MO Center= -6.4D-02, -1.7D+00, -7.5D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 4.664676D-03 + MO Center= -4.6D-02, -1.7D+00, -5.5D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.477037 6 Li s 73 -12.879016 5 Li s - 131 -12.839899 7 Li s 14 8.482795 1 Li s - 98 7.078043 6 Li s 69 -6.493141 5 Li s - 127 -6.511337 7 Li s 10 5.997271 1 Li s - 100 3.515601 6 Li py 12 3.327513 1 Li py + 102 12.850338 6 Li s 73 -10.809107 5 Li s + 131 -10.832257 7 Li s 14 9.031154 1 Li s + 98 6.557765 6 Li s 69 -6.460915 5 Li s + 127 -6.476093 7 Li s 10 6.089430 1 Li s + 100 3.388232 6 Li py 12 3.282479 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.117764D-02 - MO Center= 6.3D-03, 1.4D-01, 7.2D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.169684D-02 + MO Center= 3.2D-03, 1.8D-01, 3.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.933464 7 Li px 72 0.928750 5 Li pz - 70 0.888031 5 Li px 130 -0.884825 7 Li pz - 132 0.716064 7 Li px 76 -0.702350 5 Li pz - 74 -0.685660 5 Li px 101 -0.662735 6 Li pz - 134 0.664891 7 Li pz 13 0.657154 1 Li pz + 128 -0.936560 7 Li px 72 0.914540 5 Li pz + 70 0.907677 5 Li px 130 -0.882863 7 Li pz + 132 0.698444 7 Li px 74 -0.686698 5 Li px + 76 -0.689097 5 Li pz 134 0.682209 7 Li pz + 13 0.654701 1 Li pz 101 -0.648814 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.257181D-02 - MO Center= 1.8D-02, 1.3D+00, 2.5D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.280759D-02 + MO Center= 2.2D-02, 1.3D+00, 2.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.097660 5 Li s 131 -21.065354 7 Li s - 127 4.506971 7 Li s 69 -4.482746 5 Li s - 76 3.825222 5 Li pz 134 3.834288 7 Li pz - 74 -3.777850 5 Li px 132 -3.767238 7 Li px - 33 -2.970887 2 H s 53 2.966928 4 H s + 73 19.658826 5 Li s 131 -19.693827 7 Li s + 69 -4.519846 5 Li s 127 4.505277 7 Li s + 76 3.656793 5 Li pz 134 3.666465 7 Li pz + 74 -3.570992 5 Li px 132 -3.565473 7 Li px + 33 -2.873002 2 H s 53 2.873704 4 H s - Vector 44 Occ=0.000000D+00 E= 2.419074D-02 - MO Center= 1.6D-02, -9.1D-01, 1.0D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.485928D-02 + MO Center= -2.5D-02, -8.8D-01, -3.0D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -58.906231 6 Li s 14 58.452904 1 Li s - 98 -16.057461 6 Li s 10 15.915351 1 Li s - 15 6.204974 1 Li px 17 6.117795 1 Li pz - 103 6.089876 6 Li px 105 5.962375 6 Li pz - 11 5.157681 1 Li px 99 5.141602 6 Li px + 14 60.005449 1 Li s 102 -59.588039 6 Li s + 10 16.243980 1 Li s 98 -16.177846 6 Li s + 15 6.381560 1 Li px 17 6.302356 1 Li pz + 103 6.207948 6 Li px 105 6.086464 6 Li pz + 11 5.254831 1 Li px 13 5.180568 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.653274D-02 - MO Center= -9.2D-03, 3.0D-01, -1.4D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.749941D-02 + MO Center= 2.7D-02, 4.4D-01, 2.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.129177 1 Li s 102 23.651991 6 Li s - 73 -23.523247 5 Li s 131 -23.558784 7 Li s - 69 -9.491473 5 Li s 127 -9.482945 7 Li s - 10 5.886984 1 Li s 98 5.724197 6 Li s - 104 4.184858 6 Li py 16 4.083279 1 Li py + 102 23.163176 6 Li s 73 -22.462335 5 Li s + 131 -22.430562 7 Li s 14 22.270575 1 Li s + 69 -8.419630 5 Li s 127 -8.431493 7 Li s + 98 5.022574 6 Li s 10 4.754961 1 Li s + 104 3.961906 6 Li py 16 3.786856 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.776571D-02 - MO Center= 1.8D-02, 5.3D-01, 1.1D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 3.769356D-02 + MO Center= 2.0D-02, 4.6D-01, 8.3D-04, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.823943 5 Li s 127 3.833081 7 Li s - 43 3.178154 3 H s 98 -3.170769 6 Li s - 150 3.050567 8 H s 10 -2.868898 1 Li s - 71 -2.396841 5 Li py 129 -2.404516 7 Li py - 102 -2.378007 6 Li s 14 -1.684113 1 Li s + 131 -27.429157 7 Li s 73 27.215564 5 Li s + 53 4.405267 4 H s 33 -4.367722 2 H s + 127 -4.219619 7 Li s 69 4.106429 5 Li s + 75 -3.844316 5 Li py 133 3.837004 7 Li py + 134 3.108323 7 Li pz 74 -3.031213 5 Li px - Vector 47 Occ=0.000000D+00 E= 3.870567D-02 - MO Center= 5.7D-03, 4.1D-01, 1.7D-02, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.888924D-02 + MO Center= -6.4D-03, 3.3D-01, 1.8D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.720445 5 Li s 131 -27.786605 7 Li s - 33 -4.749165 2 H s 53 4.760960 4 H s - 75 -3.957625 5 Li py 133 3.935238 7 Li py - 127 -3.814625 7 Li s 69 3.786584 5 Li s - 134 3.166191 7 Li pz 74 -3.088436 5 Li px + 69 5.778114 5 Li s 127 5.735759 7 Li s + 102 -4.159187 6 Li s 14 -3.895630 1 Li s + 98 -3.782154 6 Li s 10 -3.681290 1 Li s + 73 3.276368 5 Li s 131 3.114566 7 Li s + 71 -2.539469 5 Li py 129 -2.537838 7 Li py - Vector 48 Occ=0.000000D+00 E= 4.051761D-02 - MO Center= 2.4D-02, 4.6D-01, 2.8D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 4.105703D-02 + MO Center= 2.5D-02, 7.1D-01, 3.1D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.849603 5 Li s 127 9.841233 7 Li s - 102 -8.943601 6 Li s 14 -7.818442 1 Li s - 73 7.111396 5 Li s 131 7.010661 7 Li s - 43 -3.972288 3 H s 150 -3.882941 8 H s - 104 -2.110316 6 Li py 33 -2.022437 2 H s + 69 9.793702 5 Li s 127 9.803669 7 Li s + 102 -7.678673 6 Li s 14 -7.119857 1 Li s + 73 6.235496 5 Li s 131 6.077172 7 Li s + 43 -4.745838 3 H s 150 -4.611878 8 H s + 72 1.891500 5 Li pz 130 -1.885865 7 Li pz - Vector 49 Occ=0.000000D+00 E= 5.065998D-02 - MO Center= -2.4D-02, -1.1D-01, -2.6D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.219939D-02 + MO Center= -1.7D-02, -1.8D-01, -2.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -17.867125 6 Li s 10 17.776239 1 Li s - 14 -17.360410 1 Li s 102 16.705122 6 Li s - 100 -4.322740 6 Li py 43 -4.200351 3 H s - 150 4.195281 8 H s 12 4.055989 1 Li py - 16 -3.246547 1 Li py 104 3.192218 6 Li py + 14 -19.258808 1 Li s 102 18.674088 6 Li s + 10 17.852983 1 Li s 98 -17.859678 6 Li s + 43 -4.419000 3 H s 150 4.419582 8 H s + 100 -4.304663 6 Li py 12 4.046357 1 Li py + 16 -3.279788 1 Li py 104 3.273809 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.000967D-02 - MO Center= -1.6D-01, -4.7D-01, -1.6D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.072018D-02 + MO Center= -8.0D-02, -4.5D-01, -1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.636301 1 Li pz 15 -2.571783 1 Li px - 13 -2.494220 1 Li pz 11 2.454595 1 Li px - 105 -2.371172 6 Li pz 103 2.349435 6 Li px - 101 2.161542 6 Li pz 99 -2.136777 6 Li px - 74 -1.835502 5 Li px 134 1.814494 7 Li pz + 17 2.599022 1 Li pz 15 -2.555657 1 Li px + 105 -2.449907 6 Li pz 13 -2.436329 1 Li pz + 11 2.416042 1 Li px 103 2.407339 6 Li px + 101 2.265010 6 Li pz 99 -2.200601 6 Li px + 74 -1.836370 5 Li px 134 1.812039 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.219135D-02 - MO Center= 1.1D-01, -1.7D+00, 1.0D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.257788D-02 + MO Center= -9.3D-03, -8.3D-01, 1.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.499911 5 Li s 131 -13.520562 7 Li s - 69 -8.109028 5 Li s 127 8.089525 7 Li s - 33 4.199504 2 H s 53 -4.175026 4 H s - 101 -2.595029 6 Li pz 99 2.492151 6 Li px - 75 -2.444498 5 Li py 133 2.435434 7 Li py + 102 -24.064350 6 Li s 14 22.883163 1 Li s + 98 14.213644 6 Li s 10 -13.774982 1 Li s + 150 6.457761 8 H s 43 -6.278350 3 H s + 103 3.087992 6 Li px 15 2.951119 1 Li px + 105 2.948600 6 Li pz 17 2.894858 1 Li pz - Vector 52 Occ=0.000000D+00 E= 6.267217D-02 - MO Center= 2.5D-03, -1.3D+00, -4.3D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.277666D-02 + MO Center= 5.9D-02, -1.4D+00, 4.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.726741 6 Li s 14 30.574709 1 Li s - 98 15.101190 6 Li s 10 -14.622973 1 Li s - 150 5.612452 8 H s 43 -5.451987 3 H s - 103 4.205524 6 Li px 15 4.112378 1 Li px - 105 4.086585 6 Li pz 17 4.002315 1 Li pz + 73 15.624680 5 Li s 131 -15.649037 7 Li s + 69 -8.433616 5 Li s 127 8.441220 7 Li s + 33 4.081855 2 H s 53 -4.095988 4 H s + 75 -2.571672 5 Li py 133 2.559937 7 Li py + 101 -2.437728 6 Li pz 99 2.335988 6 Li px - Vector 53 Occ=0.000000D+00 E= 6.813148D-02 - MO Center= -1.4D-02, -1.0D+00, -2.9D-02, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 6.905359D-02 + MO Center= -9.0D-03, -3.6D-01, -1.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.353859 2 H s 53 8.370408 4 H s - 102 -6.173254 6 Li s 131 4.906823 7 Li s - 73 4.731122 5 Li s 14 -3.798936 1 Li s - 127 -2.881576 7 Li s 69 -2.844185 5 Li s - 125 1.632745 7 Li py 67 1.623700 5 Li py + 14 26.737798 1 Li s 73 -24.514407 5 Li s + 131 -24.511058 7 Li s 102 22.534061 6 Li s + 69 18.067595 5 Li s 127 18.085287 7 Li s + 10 -16.793877 1 Li s 98 -15.964649 6 Li s + 43 -7.366604 3 H s 150 -7.067651 8 H s - Vector 54 Occ=0.000000D+00 E= 6.946648D-02 - MO Center= -8.6D-03, -5.6D-01, -2.0D-02, r^2= 3.4D+01 + Vector 54 Occ=0.000000D+00 E= 6.955636D-02 + MO Center= -1.9D-02, -1.0D+00, -1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 26.302796 1 Li s 73 -24.631683 5 Li s - 131 -24.391983 7 Li s 102 22.986699 6 Li s - 69 18.323046 5 Li s 127 18.306674 7 Li s - 10 -17.319221 1 Li s 98 -16.933488 6 Li s - 43 -6.861385 3 H s 150 -6.566706 8 H s + 102 9.591960 6 Li s 33 -7.502356 2 H s + 53 -7.479256 4 H s 73 -7.235467 5 Li s + 131 -7.253783 7 Li s 14 5.297551 1 Li s + 69 3.514645 5 Li s 127 3.527483 7 Li s + 67 -1.674730 5 Li py 125 -1.674635 7 Li py - Vector 55 Occ=0.000000D+00 E= 7.225720D-02 - MO Center= -1.1D-02, 3.5D-01, 1.8D-04, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.093397D-02 + MO Center= -2.1D-02, -7.4D-02, -1.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.526797 6 Li s 14 31.329651 1 Li s - 43 7.428998 3 H s 150 -6.831038 8 H s - 103 4.931234 6 Li px 15 4.852060 1 Li px - 105 4.814322 6 Li pz 17 4.729589 1 Li pz - 98 4.447088 6 Li s 10 -2.996271 1 Li s + 102 -38.063642 6 Li s 14 36.852725 1 Li s + 98 6.588876 6 Li s 43 6.085000 3 H s + 103 5.654483 6 Li px 15 5.590711 1 Li px + 105 5.582548 6 Li pz 17 5.499962 1 Li pz + 150 -5.259846 8 H s 10 -4.982299 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.275131D-02 - MO Center= -5.5D-03, -3.4D-01, 3.5D-04, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 7.342527D-02 + MO Center= -2.2D-03, -1.8D-01, -4.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -13.891965 7 Li s 73 13.700732 5 Li s - 134 2.544784 7 Li pz 74 -2.503279 5 Li px - 76 2.481512 5 Li pz 132 -2.490727 7 Li px - 33 2.056102 2 H s 53 -1.997793 4 H s - 14 1.968651 1 Li s 102 -1.778402 6 Li s + 73 8.484310 5 Li s 131 -8.438482 7 Li s + 127 -2.851676 7 Li s 69 2.823385 5 Li s + 53 -2.485693 4 H s 33 2.446929 2 H s + 71 -2.253811 5 Li py 129 2.253038 7 Li py + 76 1.854665 5 Li pz 134 1.843388 7 Li pz - Vector 57 Occ=0.000000D+00 E= 8.418145D-02 - MO Center= 6.4D-04, 7.1D-01, 2.1D-03, r^2= 2.6D+01 + Vector 57 Occ=0.000000D+00 E= 8.284023D-02 + MO Center= 6.1D-04, 3.4D-01, 4.7D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -17.501547 7 Li s 73 17.395928 5 Li s - 69 -6.991484 5 Li s 127 6.975789 7 Li s - 53 5.652913 4 H s 33 -5.613030 2 H s - 75 -2.596334 5 Li py 133 2.585790 7 Li py - 134 2.585322 7 Li pz 71 2.531924 5 Li py + 131 -19.512661 7 Li s 73 19.407637 5 Li s + 127 5.891870 7 Li s 69 -5.842003 5 Li s + 53 5.385166 4 H s 33 -5.344547 2 H s + 134 2.986290 7 Li pz 74 -2.920462 5 Li px + 76 2.860871 5 Li pz 132 -2.839685 7 Li px - Vector 58 Occ=0.000000D+00 E= 9.863514D-02 - MO Center= 6.9D-03, -2.2D-01, 1.5D-02, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.943413D-02 + MO Center= 3.0D-03, -3.4D-01, 5.0D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.082281 1 Li s 69 -10.930049 5 Li s - 127 -10.977078 7 Li s 73 -10.292385 5 Li s - 102 10.265975 6 Li s 131 -10.244045 7 Li s - 33 5.783052 2 H s 53 5.756174 4 H s - 43 4.738668 3 H s 150 4.549178 8 H s + 69 -10.776760 5 Li s 127 -10.811424 7 Li s + 102 10.315071 6 Li s 14 10.036376 1 Li s + 73 -9.765931 5 Li s 131 -9.763233 7 Li s + 33 6.544564 2 H s 53 6.534253 4 H s + 43 5.044679 3 H s 150 4.920316 8 H s - Vector 59 Occ=0.000000D+00 E= 1.111755D-01 - MO Center= -1.7D-02, -4.8D-01, -1.9D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.116512D-01 + MO Center= -9.4D-03, -4.5D-01, -1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -48.974560 6 Li s 14 48.509918 1 Li s - 10 12.435858 1 Li s 98 -12.349200 6 Li s - 15 5.457897 1 Li px 17 5.383991 1 Li pz - 103 5.369715 6 Li px 105 5.255366 6 Li pz - 104 -4.371089 6 Li py 11 4.181857 1 Li px + 14 48.048054 1 Li s 102 -48.215906 6 Li s + 10 12.528137 1 Li s 98 -12.496285 6 Li s + 15 5.386071 1 Li px 17 5.325663 1 Li pz + 103 5.263686 6 Li px 105 5.164631 6 Li pz + 104 -4.305929 6 Li py 11 4.205897 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.234913D-01 - MO Center= -9.1D-05, 5.6D-02, 1.8D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.264355D-01 + MO Center= -9.8D-04, 2.0D-01, 3.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.284457 6 Li s 73 -4.641298 5 Li s - 131 -4.599974 7 Li s 14 4.182668 1 Li s - 69 -3.307109 5 Li s 127 -3.319201 7 Li s - 98 2.463284 6 Li s 65 2.438968 5 Li s - 123 2.438690 7 Li s 96 -2.322656 6 Li py + 102 4.822653 6 Li s 73 -4.507954 5 Li s + 131 -4.521733 7 Li s 14 4.364818 1 Li s + 65 2.702714 5 Li s 123 2.712529 7 Li s + 126 -2.426336 7 Li pz 66 -2.376488 5 Li px + 68 2.385928 5 Li pz 124 2.359594 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.651253D-01 - MO Center= -1.9D-03, -6.1D-01, -6.1D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.677483D-01 + MO Center= -7.1D-03, -6.7D-01, -1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.891719 6 Li s 73 -7.920862 5 Li s - 131 -7.920514 7 Li s 14 7.499153 1 Li s - 69 -6.100186 5 Li s 127 -6.104204 7 Li s - 98 5.260940 6 Li s 10 4.866440 1 Li s - 100 2.710020 6 Li py 12 2.562009 1 Li py + 102 7.807047 6 Li s 14 7.235323 1 Li s + 73 -7.236371 5 Li s 131 -7.254822 7 Li s + 69 -6.762881 5 Li s 127 -6.775503 7 Li s + 98 5.666056 6 Li s 10 5.466774 1 Li s + 100 2.859470 6 Li py 12 2.733155 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.705528D-01 - MO Center= 8.5D-03, 4.7D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.713236D-01 + MO Center= 1.0D-02, 5.5D-01, 9.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.797709 5 Li dxy 145 -0.792071 7 Li dyz - 142 -0.765674 7 Li dxy 87 0.750190 5 Li dyz - 88 0.449181 5 Li dzz 141 -0.445012 7 Li dxx - 83 -0.412870 5 Li dxx 146 0.409450 7 Li dzz - 116 0.277910 6 Li dyz 28 -0.272700 1 Li dyz + 84 0.783737 5 Li dxy 145 -0.772774 7 Li dyz + 142 -0.748858 7 Li dxy 87 0.730570 5 Li dyz + 88 0.479164 5 Li dzz 141 -0.476010 7 Li dxx + 83 -0.443938 5 Li dxx 146 0.439651 7 Li dzz + 116 0.237781 6 Li dyz 113 -0.235629 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.887187D-01 - MO Center= -2.0D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.932973D-01 + MO Center= -3.0D-02, -7.2D-01, -3.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.080153 1 Li s 102 -5.098193 6 Li s - 98 2.772301 6 Li s 10 -2.554596 1 Li s - 42 2.368762 3 H s 149 -2.356331 8 H s - 150 -1.841851 8 H s 43 1.829009 3 H s - 27 -0.866042 1 Li dyy 115 0.856742 6 Li dyy + 14 6.125208 1 Li s 102 -6.139409 6 Li s + 98 2.761771 6 Li s 10 -2.488315 1 Li s + 42 2.341187 3 H s 149 -2.313060 8 H s + 43 2.078803 3 H s 150 -2.074342 8 H s + 97 -0.954827 6 Li pz 95 -0.931042 6 Li px - Vector 64 Occ=0.000000D+00 E= 1.947337D-01 - MO Center= -1.8D-02, -2.7D-01, -1.9D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.945707D-01 + MO Center= -6.5D-03, -2.7D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.690556 6 Li pz 95 -0.670841 6 Li px - 9 -0.636608 1 Li pz 7 0.624025 1 Li px - 28 0.570903 1 Li dyz 25 -0.558956 1 Li dxy - 88 0.536807 5 Li dzz 141 -0.537586 7 Li dxx - 116 -0.523627 6 Li dyz 113 0.519884 6 Li dxy + 95 -0.700683 6 Li px 9 -0.690732 1 Li pz + 97 0.685790 6 Li pz 7 0.663175 1 Li px + 28 0.573226 1 Li dyz 25 -0.556580 1 Li dxy + 113 0.530689 6 Li dxy 116 -0.530781 6 Li dyz + 83 -0.505122 5 Li dxx 88 0.500119 5 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.964707D-01 - MO Center= 1.7D-02, 3.3D-01, 1.5D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.972988D-01 + MO Center= 9.3D-03, 3.7D-01, 7.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.040239 5 Li s 131 3.052199 7 Li s - 53 -3.000497 4 H s 33 2.983721 2 H s - 127 -0.911195 7 Li s 69 0.901527 5 Li s - 52 -0.820919 4 H s 32 0.805358 2 H s - 65 0.799320 5 Li s 123 -0.798791 7 Li s + 73 -2.958146 5 Li s 131 2.968935 7 Li s + 33 2.838263 2 H s 53 -2.847599 4 H s + 69 0.816318 5 Li s 32 0.802992 2 H s + 52 -0.798685 4 H s 127 -0.789044 7 Li s + 65 0.769617 5 Li s 85 -0.764037 5 Li dxz - Vector 66 Occ=0.000000D+00 E= 2.234667D-01 - MO Center= -8.1D-03, -4.5D-01, -6.7D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.256997D-01 + MO Center= -6.7D-03, -4.0D-01, -9.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.742169 5 Li s 131 -6.751712 7 Li s - 33 -4.952041 2 H s 53 4.912666 4 H s - 69 -2.035480 5 Li s 127 1.964797 7 Li s - 32 -1.837509 2 H s 52 1.758147 4 H s - 123 1.586017 7 Li s 65 -1.574250 5 Li s + 73 5.823587 5 Li s 131 -5.828519 7 Li s + 33 -4.412680 2 H s 53 4.413549 4 H s + 127 1.864688 7 Li s 69 -1.854521 5 Li s + 52 1.624543 4 H s 32 -1.616124 2 H s + 65 -1.351203 5 Li s 123 1.351083 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.275745D-01 - MO Center= 1.6D-02, -3.8D-01, 1.3D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.308748D-01 + MO Center= 2.4D-02, -3.6D-01, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.786188 6 Li s 10 6.594184 1 Li s - 32 -5.453088 2 H s 52 -5.479758 4 H s - 127 -5.476804 7 Li s 69 -5.448837 5 Li s - 53 -2.757547 4 H s 33 -2.687336 2 H s - 67 -2.474575 5 Li py 125 -2.480092 7 Li py + 98 6.061597 6 Li s 10 6.015310 1 Li s + 32 -5.307257 2 H s 52 -5.296036 4 H s + 69 -4.771924 5 Li s 127 -4.754146 7 Li s + 125 -2.448305 7 Li py 67 -2.428119 5 Li py + 33 -2.320444 2 H s 53 -2.323810 4 H s - Vector 68 Occ=0.000000D+00 E= 2.472791D-01 - MO Center= -2.7D-02, -2.2D-01, -3.3D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.455651D-01 + MO Center= -2.0D-02, -1.0D-01, -1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.598893 1 Li s 73 -8.029486 5 Li s - 131 -8.017002 7 Li s 102 7.555500 6 Li s - 65 2.916968 5 Li s 123 2.916125 7 Li s - 126 -2.542111 7 Li pz 66 -2.493959 5 Li px - 68 2.480606 5 Li pz 124 2.444194 7 Li px + 14 9.186490 1 Li s 131 -8.820563 7 Li s + 73 -8.766923 5 Li s 102 8.289342 6 Li s + 127 4.159114 7 Li s 69 4.137564 5 Li s + 65 3.831420 5 Li s 123 3.850400 7 Li s + 126 -3.391996 7 Li pz 66 -3.322047 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.508849D-01 - MO Center= 8.0D-03, -8.6D-01, 3.3D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.526704D-01 + MO Center= -2.1D-03, -8.3D-01, -6.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.862120 6 Li s 14 31.416429 1 Li s - 94 7.977941 6 Li s 6 -7.852104 1 Li s - 95 -6.008511 6 Li px 7 -5.977392 1 Li px - 9 -5.894213 1 Li pz 97 -5.906164 6 Li pz - 15 3.411480 1 Li px 17 3.367644 1 Li pz + 102 -32.073129 6 Li s 14 31.805312 1 Li s + 94 7.937006 6 Li s 6 -7.868027 1 Li s + 7 -6.034453 1 Li px 95 -6.029705 6 Li px + 9 -5.948361 1 Li pz 97 -5.916996 6 Li pz + 15 3.459021 1 Li px 17 3.417350 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.556033D-01 - MO Center= -4.5D-03, 1.9D-01, -1.7D-03, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.558744D-01 + MO Center= -6.3D-03, 7.0D-02, -3.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.729463 5 Li s 127 7.713148 7 Li s - 10 -3.634616 1 Li s 98 -3.409970 6 Li s - 43 -3.174078 3 H s 150 -3.032737 8 H s - 65 2.698760 5 Li s 123 2.701881 7 Li s - 131 -2.392051 7 Li s 73 -2.375586 5 Li s + 69 7.807604 5 Li s 127 7.808037 7 Li s + 10 -3.513989 1 Li s 98 -3.334968 6 Li s + 43 -3.139626 3 H s 150 -3.001361 8 H s + 33 -2.554539 2 H s 53 -2.556396 4 H s + 65 1.989283 5 Li s 123 1.992409 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.655013D-01 - MO Center= 1.1D-02, 8.0D-01, 1.7D-02, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.619082D-01 + MO Center= 1.3D-02, 8.2D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.626089 5 Li s 131 -5.641158 7 Li s - 127 -4.438024 7 Li s 69 4.408753 5 Li s - 53 2.373579 4 H s 33 -2.358686 2 H s - 72 1.830879 5 Li pz 128 -1.815361 7 Li px - 130 1.756712 7 Li pz 70 -1.723405 5 Li px + 131 -5.839176 7 Li s 73 5.778971 5 Li s + 69 4.636916 5 Li s 127 -4.653352 7 Li s + 33 -2.284422 2 H s 53 2.279468 4 H s + 72 1.854643 5 Li pz 130 1.853468 7 Li pz + 128 -1.831071 7 Li px 70 -1.813275 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.693105D-01 - MO Center= -1.8D-04, -5.9D-01, -3.7D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.691143D-01 + MO Center= -7.1D-03, -5.8D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.052651 1 Li dxx 29 -1.052978 1 Li dzz - 112 1.051949 6 Li dxx 117 -1.054690 6 Li dzz - 70 -0.632134 5 Li px 130 0.619629 7 Li pz - 131 -0.593363 7 Li s 73 0.566270 5 Li s - 69 0.445367 5 Li s 9 -0.410317 1 Li pz + 112 1.067833 6 Li dxx 117 -1.069613 6 Li dzz + 24 1.060398 1 Li dxx 29 -1.057519 1 Li dzz + 70 -0.499353 5 Li px 130 0.498446 7 Li pz + 9 -0.413866 1 Li pz 97 0.408509 6 Li pz + 7 0.404126 1 Li px 72 -0.404012 5 Li pz - Vector 73 Occ=0.000000D+00 E= 2.898314D-01 - MO Center= -5.1D-02, 4.3D-01, -5.0D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.900130D-01 + MO Center= -6.7D-02, 3.3D-01, -6.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.779879 1 Li s 73 -7.054067 5 Li s - 131 -7.029947 7 Li s 65 4.303758 5 Li s - 123 4.303042 7 Li s 8 -3.772871 1 Li py - 126 -3.599100 7 Li pz 66 -3.537385 5 Li px - 96 -3.526494 6 Li py 42 -3.218185 3 H s + 14 11.997732 1 Li s 131 -7.153513 7 Li s + 73 -7.095557 5 Li s 65 4.321557 5 Li s + 123 4.340211 7 Li s 8 -3.867676 1 Li py + 126 -3.848968 7 Li pz 66 -3.769834 5 Li px + 96 -3.562102 6 Li py 68 3.367176 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.921039D-01 - MO Center= 5.3D-02, -4.5D-02, 5.2D-02, r^2= 1.3D+01 + Vector 74 Occ=0.000000D+00 E= 2.915827D-01 + MO Center= 7.0D-02, 6.7D-02, 7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.442045 6 Li s 14 -20.162283 1 Li s - 94 -4.991974 6 Li s 6 4.115213 1 Li s - 95 4.092550 6 Li px 97 4.018061 6 Li pz - 98 -3.965865 6 Li s 10 3.552824 1 Li s - 7 3.520837 1 Li px 9 3.462093 1 Li pz + 102 22.474526 6 Li s 14 -18.862668 1 Li s + 94 -4.914387 6 Li s 95 4.006273 6 Li px + 97 3.929323 6 Li pz 6 3.893832 1 Li s + 7 3.322933 1 Li px 9 3.270277 1 Li pz + 98 -3.136686 6 Li s 43 3.082051 3 H s - Vector 75 Occ=0.000000D+00 E= 3.001324D-01 - MO Center= -1.7D-02, -1.1D-01, -1.7D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.023084D-01 + MO Center= -1.8D-02, -1.4D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.977439 1 Li s 102 -8.723747 6 Li s - 98 7.980646 6 Li s 10 -7.896361 1 Li s - 149 -3.479577 8 H s 42 3.204501 3 H s - 6 -1.707264 1 Li s 7 -1.546659 1 Li px - 9 -1.527171 1 Li pz 11 -1.521355 1 Li px + 14 10.172831 1 Li s 102 -10.050895 6 Li s + 98 8.462471 6 Li s 10 -8.416551 1 Li s + 149 -3.346686 8 H s 42 3.102832 3 H s + 6 -1.938711 1 Li s 7 -1.747100 1 Li px + 9 -1.724479 1 Li pz 94 1.703059 6 Li s - Vector 76 Occ=0.000000D+00 E= 3.146211D-01 - MO Center= 3.2D-02, 3.8D-01, 2.9D-02, r^2= 9.5D+00 + Vector 76 Occ=0.000000D+00 E= 3.189559D-01 + MO Center= 3.2D-02, 5.5D-01, 2.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.024874 5 Li s 127 5.021199 7 Li s - 43 -4.444961 3 H s 150 -4.318888 8 H s - 10 -3.516063 1 Li s 14 3.366493 1 Li s - 73 -3.279961 5 Li s 102 3.221288 6 Li s - 131 -3.193715 7 Li s 98 -2.890411 6 Li s + 127 -5.538696 7 Li s 69 -5.507866 5 Li s + 43 5.214415 3 H s 150 5.056740 8 H s + 10 3.266204 1 Li s 14 -2.709300 1 Li s + 98 2.626229 6 Li s 73 2.556557 5 Li s + 52 -2.527750 4 H s 32 -2.486641 2 H s - Vector 77 Occ=0.000000D+00 E= 3.238855D-01 - MO Center= -2.1D-03, -3.7D-01, 2.8D-04, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.217234D-01 + MO Center= -2.4D-03, -2.5D-01, -3.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.219688 5 Li s 131 -11.240581 7 Li s - 97 -3.048827 6 Li pz 95 3.022010 6 Li px - 9 -2.972686 1 Li pz 7 2.926266 1 Li px - 32 2.591587 2 H s 52 -2.560542 4 H s - 126 -2.369042 7 Li pz 68 -2.334231 5 Li pz + 131 -11.721571 7 Li s 73 11.650698 5 Li s + 97 -3.099718 6 Li pz 9 -3.072618 1 Li pz + 95 3.055311 6 Li px 7 2.999703 1 Li px + 32 2.500395 2 H s 126 -2.488459 7 Li pz + 52 -2.460115 4 H s 66 2.450691 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.419494D-01 - MO Center= -1.0D-02, 1.0D+00, -4.1D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.457095D-01 + MO Center= -4.4D-03, 8.7D-01, -7.6D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.922929 5 Li s 131 -7.942354 7 Li s - 32 -4.960506 2 H s 52 4.966285 4 H s - 67 3.893215 5 Li py 125 -3.895828 7 Li py - 65 -3.739995 5 Li s 123 3.744298 7 Li s - 69 -2.444373 5 Li s 127 2.442975 7 Li s + 73 8.237847 5 Li s 131 -8.276204 7 Li s + 32 -4.504752 2 H s 52 4.505545 4 H s + 65 -3.782634 5 Li s 123 3.782375 7 Li s + 67 3.659756 5 Li py 125 -3.668536 7 Li py + 69 -2.959389 5 Li s 127 2.937171 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.568771D-01 - MO Center= -1.4D-01, -3.9D-01, -1.8D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.585183D-01 + MO Center= -9.9D-02, -9.9D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.107484 5 Li s 131 -7.119660 7 Li s - 69 -3.637321 5 Li s 127 3.635079 7 Li s - 65 -2.235876 5 Li s 123 2.228909 7 Li s - 68 -1.899040 5 Li pz 124 1.839930 7 Li px - 126 -1.571941 7 Li pz 66 1.528418 5 Li px + 131 -6.435941 7 Li s 73 6.284533 5 Li s + 69 -3.308030 5 Li s 127 3.262817 7 Li s + 68 -1.830640 5 Li pz 65 -1.808268 5 Li s + 123 1.790163 7 Li s 124 1.780131 7 Li px + 66 1.353156 5 Li px 126 -1.327964 7 Li pz - Vector 80 Occ=0.000000D+00 E= 3.593488D-01 - MO Center= 1.2D-01, -5.7D-01, 2.0D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.594318D-01 + MO Center= 1.3D-01, -4.8D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 2.686534 7 Li s 99 -1.447757 6 Li px - 9 1.363034 1 Li pz 73 -1.358831 5 Li s - 101 1.345975 6 Li pz 7 -1.332526 1 Li px - 103 1.253011 6 Li px 69 1.156159 5 Li s - 105 -1.157302 6 Li pz 66 -1.104444 5 Li px + 73 2.259929 5 Li s 131 -2.144868 7 Li s + 101 -1.450623 6 Li pz 99 1.402087 6 Li px + 7 1.383685 1 Li px 9 -1.382927 1 Li pz + 103 -1.246252 6 Li px 105 1.238161 6 Li pz + 126 -1.237923 7 Li pz 66 1.230219 5 Li px - Vector 81 Occ=0.000000D+00 E= 3.599403D-01 - MO Center= 1.2D-02, 1.2D-01, -7.9D-02, r^2= 1.0D+01 + Vector 81 Occ=0.000000D+00 E= 3.604494D-01 + MO Center= 4.7D-03, 9.4D-01, 5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.338504 1 Li s 73 -5.378334 5 Li s - 131 -4.969476 7 Li s 102 3.370491 6 Li s - 53 3.193003 4 H s 33 3.154794 2 H s - 98 -2.620225 6 Li s 32 -2.457809 2 H s - 52 -2.418754 4 H s 127 -1.633066 7 Li s + 102 7.006600 6 Li s 73 -5.609877 5 Li s + 131 -5.366865 7 Li s 14 4.306895 1 Li s + 149 3.234218 8 H s 42 3.026311 3 H s + 67 -2.143098 5 Li py 125 -2.143785 7 Li py + 126 1.348844 7 Li pz 124 -1.317489 7 Li px - Vector 82 Occ=0.000000D+00 E= 3.621028D-01 - MO Center= 9.1D-02, 4.5D-03, 1.2D-01, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.639132D-01 + MO Center= -3.2D-02, 8.4D-02, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.116490 6 Li s 14 -13.508383 1 Li s - 10 -4.008118 1 Li s 98 2.870601 6 Li s - 103 -2.555850 6 Li px 105 -2.517338 6 Li pz - 131 -2.343837 7 Li s 15 -2.127882 1 Li px - 73 -2.120973 5 Li s 17 -2.040399 1 Li pz + 14 16.630854 1 Li s 102 -15.276364 6 Li s + 10 3.469182 1 Li s 98 -3.484060 6 Li s + 15 2.433084 1 Li px 17 2.399136 1 Li pz + 103 2.283501 6 Li px 105 2.281114 6 Li pz + 12 1.845189 1 Li py 100 -1.817068 6 Li py - Vector 83 Occ=0.000000D+00 E= 3.645514D-01 - MO Center= -5.9D-02, 3.3D-01, -4.3D-02, r^2= 1.3D+01 + Vector 83 Occ=0.000000D+00 E= 3.709605D-01 + MO Center= 1.6D-02, -5.0D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.402048 1 Li s 73 -9.718280 5 Li s - 131 -9.601147 7 Li s 102 7.512639 6 Li s - 42 3.970887 3 H s 149 3.510850 8 H s - 67 -2.960339 5 Li py 125 -2.968508 7 Li py - 98 -2.699852 6 Li s 94 -1.979909 6 Li s + 102 10.354616 6 Li s 14 9.709403 1 Li s + 73 -9.632112 5 Li s 131 -9.621566 7 Li s + 98 -3.059939 6 Li s 33 2.776725 2 H s + 53 2.768024 4 H s 67 -2.648914 5 Li py + 125 -2.660885 7 Li py 42 2.603512 3 H s - Vector 84 Occ=0.000000D+00 E= 3.873027D-01 - MO Center= 1.1D-03, -6.6D-01, -7.2D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.886076D-01 + MO Center= -2.1D-03, -6.0D-01, -8.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.861756 6 Li s 10 -3.363453 1 Li s - 73 -3.097404 5 Li s 131 -3.096068 7 Li s - 14 3.062090 1 Li s 53 -2.987869 4 H s - 33 -2.971838 2 H s 6 -2.650220 1 Li s - 94 -2.122772 6 Li s 42 -1.664608 3 H s + 10 8.975683 1 Li s 98 -8.426864 6 Li s + 8 3.535630 1 Li py 96 -3.214034 6 Li py + 99 2.560314 6 Li px 101 2.514014 6 Li pz + 11 2.382452 1 Li px 13 2.349034 1 Li pz + 42 2.283132 3 H s 102 -2.040381 6 Li s - Vector 85 Occ=0.000000D+00 E= 3.881698D-01 - MO Center= -2.9D-02, -6.0D-01, -4.3D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.902249D-01 + MO Center= -4.2D-02, -7.1D-01, -3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.020820 6 Li s 10 8.454151 1 Li s - 96 -3.401997 6 Li py 8 3.339432 1 Li py - 149 -3.047484 8 H s 11 2.565819 1 Li px - 13 2.528881 1 Li pz 99 2.393093 6 Li px - 42 2.360274 3 H s 101 2.356106 6 Li pz + 33 3.557385 2 H s 53 3.545034 4 H s + 98 2.865163 6 Li s 94 2.381479 6 Li s + 127 -2.171019 7 Li s 69 -2.156032 5 Li s + 14 -2.066641 1 Li s 102 -1.929482 6 Li s + 149 1.879328 8 H s 6 1.861214 1 Li s - Vector 86 Occ=0.000000D+00 E= 3.942883D-01 - MO Center= -5.5D-02, 3.3D-01, -4.5D-02, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.923719D-01 + MO Center= -1.8D-02, -5.2D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.820749 2 H s 52 -2.794411 4 H s - 97 -1.989840 6 Li pz 95 1.959291 6 Li px - 66 -1.864429 5 Li px 126 1.843161 7 Li pz - 116 -1.582925 6 Li dyz 113 1.570564 6 Li dxy - 124 1.446437 7 Li px 68 -1.397867 5 Li pz + 52 -7.851372 4 H s 32 7.786186 2 H s + 97 -2.532109 6 Li pz 95 2.475946 6 Li px + 9 -2.414996 1 Li pz 7 2.402609 1 Li px + 73 1.742189 5 Li s 131 -1.744700 7 Li s + 29 -1.537612 1 Li dzz 24 1.526891 1 Li dxx - Vector 87 Occ=0.000000D+00 E= 3.954864D-01 - MO Center= 3.6D-02, -2.8D-01, 4.4D-02, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.950573D-01 + MO Center= 2.3D-02, 4.3D-01, 1.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.007776 2 H s 52 -7.016646 4 H s - 9 -2.716169 1 Li pz 7 2.679590 1 Li px - 97 -1.740372 6 Li pz 95 1.711361 6 Li px - 24 1.434305 1 Li dxx 29 -1.428741 1 Li dzz - 25 1.279918 1 Li dxy 28 -1.276998 1 Li dyz + 124 -1.772319 7 Li px 66 1.748179 5 Li px + 68 1.752839 5 Li pz 126 -1.725018 7 Li pz + 28 -1.408372 1 Li dyz 25 1.375338 1 Li dxy + 9 -1.347890 1 Li pz 7 1.323008 1 Li px + 116 1.313159 6 Li dyz 113 -1.303423 6 Li dxy - Vector 88 Occ=0.000000D+00 E= 4.111103D-01 - MO Center= 2.6D-02, -5.5D-01, 2.8D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.100360D-01 + MO Center= 4.2D-02, -1.2D-01, 4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -3.808836 8 H s 98 3.779290 6 Li s - 42 3.562516 3 H s 10 -2.990395 1 Li s - 14 -2.805213 1 Li s 102 2.442866 6 Li s - 150 1.991254 8 H s 43 -1.456122 3 H s - 66 1.237389 5 Li px 126 1.233181 7 Li pz + 149 -4.765654 8 H s 42 4.528020 3 H s + 14 -3.914244 1 Li s 102 3.411217 6 Li s + 98 3.055066 6 Li s 150 2.519550 8 H s + 10 -2.278755 1 Li s 43 -1.939704 3 H s + 66 1.356339 5 Li px 126 1.339213 7 Li pz - Vector 89 Occ=0.000000D+00 E= 4.135379D-01 - MO Center= -2.0D-02, -2.1D-01, -1.5D-02, r^2= 9.6D+00 + Vector 89 Occ=0.000000D+00 E= 4.109260D-01 + MO Center= -1.1D-02, -2.0D-01, -5.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.785453 4 H s 33 3.749792 2 H s - 73 -2.904567 5 Li s 131 2.862821 7 Li s - 125 1.968754 7 Li py 67 -1.956547 5 Li py - 32 1.939627 2 H s 52 -1.899417 4 H s - 144 -1.690689 7 Li dyy 86 1.674668 5 Li dyy + 33 3.559280 2 H s 53 -3.564560 4 H s + 73 -1.995209 5 Li s 131 1.960211 7 Li s + 67 -1.936641 5 Li py 125 1.937383 7 Li py + 86 1.749152 5 Li dyy 144 -1.753216 7 Li dyy + 32 1.411512 2 H s 52 -1.415186 4 H s - Vector 90 Occ=0.000000D+00 E= 4.192673D-01 - MO Center= -1.9D-02, 2.5D-01, -2.4D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.177371D-01 + MO Center= -3.7D-02, 2.8D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.602621 5 Li s 127 11.606974 7 Li s - 10 -7.532033 1 Li s 98 -7.184594 6 Li s - 43 -5.675174 3 H s 150 -5.362246 8 H s - 130 -2.402847 7 Li pz 70 -2.355367 5 Li px - 123 2.323242 7 Li s 65 2.306371 5 Li s + 69 11.379785 5 Li s 127 11.406570 7 Li s + 10 -7.265717 1 Li s 98 -6.739927 6 Li s + 43 -5.993710 3 H s 150 -5.622996 8 H s + 131 -2.861833 7 Li s 73 -2.838396 5 Li s + 14 2.808016 1 Li s 102 2.553503 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.362083D-01 - MO Center= -2.0D-02, -1.7D-01, -3.4D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.389438D-01 + MO Center= -4.9D-02, -8.8D-02, -3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.860964 1 Li s 69 -2.794925 5 Li s - 127 -2.754690 7 Li s 98 2.599280 6 Li s - 42 -2.447804 3 H s 14 -2.409226 1 Li s - 73 2.406062 5 Li s 149 -2.359024 8 H s - 131 2.318229 7 Li s 102 -2.224010 6 Li s + 14 3.248687 1 Li s 149 2.978071 8 H s + 73 -2.902721 5 Li s 131 -2.913619 7 Li s + 10 -2.780782 1 Li s 42 2.611451 3 H s + 102 2.519955 6 Li s 98 -2.245873 6 Li s + 126 2.088122 7 Li pz 69 2.036794 5 Li s - Vector 92 Occ=0.000000D+00 E= 4.368313D-01 - MO Center= -3.1D-02, -7.3D-01, -2.4D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.396782D-01 + MO Center= -9.2D-04, -6.9D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -3.324468 6 Li px 7 3.295207 1 Li px - 9 -3.258957 1 Li pz 97 3.268659 6 Li pz - 116 2.127814 6 Li dyz 28 -2.057152 1 Li dyz - 113 -1.994411 6 Li dxy 25 1.908186 1 Li dxy - 68 1.765605 5 Li pz 126 -1.766648 7 Li pz + 97 3.397980 6 Li pz 9 -3.371948 1 Li pz + 7 3.313260 1 Li px 95 -3.278514 6 Li px + 116 2.121575 6 Li dyz 113 -2.084270 6 Li dxy + 25 2.060320 1 Li dxy 28 -1.956771 1 Li dyz + 66 1.745892 5 Li px 124 -1.699269 7 Li px - Vector 93 Occ=0.000000D+00 E= 4.534204D-01 - MO Center= 1.2D-02, 6.5D-01, 1.8D-02, r^2= 9.6D+00 + Vector 93 Occ=0.000000D+00 E= 4.416821D-01 + MO Center= 2.8D-02, 5.8D-01, 6.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 5.188409 3 H s 150 -4.864969 8 H s - 42 -3.443021 3 H s 149 3.139527 8 H s - 96 -2.814216 6 Li py 8 2.759049 1 Li py - 98 2.336722 6 Li s 115 -2.002929 6 Li dyy - 27 1.885995 1 Li dyy 10 -1.724631 1 Li s + 43 5.138546 3 H s 150 -4.757947 8 H s + 42 -3.816894 3 H s 102 -3.829526 6 Li s + 98 3.284657 6 Li s 14 3.256983 1 Li s + 149 3.194201 8 H s 10 -2.380972 1 Li s + 96 -2.122870 6 Li py 115 -1.913478 6 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.574673D-01 - MO Center= 1.3D-02, -3.1D-01, 1.1D-02, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.584627D-01 + MO Center= 3.1D-03, -3.6D-01, 1.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.305471 5 Li s 131 -5.321831 7 Li s - 67 -3.272874 5 Li py 125 3.263874 7 Li py - 32 3.030021 2 H s 52 -3.042715 4 H s - 127 3.010110 7 Li s 69 -2.983795 5 Li s - 86 2.308774 5 Li dyy 144 -2.300533 7 Li dyy + 131 -5.177577 7 Li s 73 5.150149 5 Li s + 67 -3.058156 5 Li py 125 3.045767 7 Li py + 127 2.781212 7 Li s 69 -2.762371 5 Li s + 52 -2.330642 4 H s 32 2.318127 2 H s + 53 2.212436 4 H s 33 -2.200086 2 H s - Vector 95 Occ=0.000000D+00 E= 4.683326D-01 - MO Center= -1.9D-02, -6.4D-01, -1.5D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.671170D-01 + MO Center= -1.5D-02, -4.8D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.086233 2 H s 52 5.076617 4 H s - 33 -3.939505 2 H s 53 -3.926348 4 H s - 102 -3.134333 6 Li s 14 -3.110205 1 Li s - 73 3.044988 5 Li s 131 3.022232 7 Li s - 42 2.858814 3 H s 149 2.838768 8 H s + 32 4.564359 2 H s 52 4.556736 4 H s + 33 -3.916567 2 H s 53 -3.900299 4 H s + 42 3.663734 3 H s 149 3.572586 8 H s + 102 -2.870122 6 Li s 14 -2.713493 1 Li s + 73 2.706101 5 Li s 131 2.692741 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.902333D-01 - MO Center= 2.8D-03, -7.6D-02, 2.2D-03, r^2= 8.5D+00 + Vector 96 Occ=0.000000D+00 E= 4.879233D-01 + MO Center= -2.5D-03, -3.7D-01, -5.0D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.012538 6 Li s 14 7.956320 1 Li s - 149 4.112194 8 H s 42 -4.070851 3 H s - 6 2.937346 1 Li s 10 2.852051 1 Li s - 94 -2.863367 6 Li s 96 2.785208 6 Li py - 8 -2.753685 1 Li py 98 -2.762628 6 Li s + 14 7.860179 1 Li s 102 -7.883948 6 Li s + 42 -3.348122 3 H s 149 3.332005 8 H s + 8 -3.149525 1 Li py 96 3.073479 6 Li py + 6 3.035887 1 Li s 94 -3.011424 6 Li s + 10 2.750097 1 Li s 98 -2.703476 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.177604D-01 - MO Center= 2.2D-02, 3.2D-01, 2.4D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.215483D-01 + MO Center= 1.4D-02, 3.2D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.626280 6 Li s 73 -4.264501 5 Li s - 131 -4.263408 7 Li s 67 -4.136205 5 Li py - 125 -4.108303 7 Li py 14 3.878810 1 Li s - 96 -3.645490 6 Li py 8 -3.373480 1 Li py - 126 -2.830006 7 Li pz 66 -2.766240 5 Li px + 102 4.648337 6 Li s 73 -4.319038 5 Li s + 131 -4.318778 7 Li s 14 3.926886 1 Li s + 67 -3.901833 5 Li py 125 -3.873104 7 Li py + 96 -3.772346 6 Li py 8 -3.505197 1 Li py + 126 -3.208027 7 Li pz 66 -3.137278 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.716190D-01 + MO Center= -2.1D-02, -8.8D-01, -2.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.463608 1 Li s 102 -22.206793 6 Li s + 7 -7.066894 1 Li px 9 -6.967481 1 Li pz + 95 -6.899823 6 Li px 97 -6.774639 6 Li pz + 6 -6.667499 1 Li s 94 6.603948 6 Li s + 26 -3.994432 1 Li dxz 114 3.879134 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.227796D-01 + MO Center= 3.8D-03, 4.0D-01, 9.8D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.347743 7 Li s 73 11.222515 5 Li s + 126 -3.961364 7 Li pz 66 3.838443 5 Li px + 68 -3.759291 5 Li pz 124 3.754746 7 Li px + 67 3.726646 5 Li py 125 -3.713021 7 Li py + 143 -2.692342 7 Li dxz 85 2.652546 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.371265D-01 + MO Center= 5.0D-03, 2.1D-01, 1.9D-03, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.763458 1 Li s 102 7.741568 6 Li s + 73 -7.651957 5 Li s 131 -7.540665 7 Li s + 65 4.561858 5 Li s 123 4.576257 7 Li s + 96 -3.622484 6 Li py 42 -3.581320 3 H s + 8 -3.507455 1 Li py 126 -3.484761 7 Li pz + + Vector 101 Occ=0.000000D+00 E= 7.888195D-01 + MO Center= 3.2D-02, 1.0D+00, 3.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.266074 2 H s 52 -3.271908 4 H s + 67 -2.294011 5 Li py 125 2.286776 7 Li py + 73 -2.055065 5 Li s 131 2.052741 7 Li s + 86 1.724400 5 Li dyy 144 -1.713357 7 Li dyy + 145 -1.420634 7 Li dyz 84 1.388122 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.227554D-01 + MO Center= 6.8D-03, 2.3D-01, 4.7D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.980305 1 Li s 69 -2.988948 5 Li s + 127 -2.986357 7 Li s 94 2.926469 6 Li s + 42 2.232828 3 H s 149 2.095316 8 H s + 102 1.927380 6 Li s 126 1.920499 7 Li pz + 66 1.885565 5 Li px 68 -1.891969 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.304002D-01 + MO Center= -8.5D-03, 6.6D-01, 3.0D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.762359 6 Li pz 9 -0.752441 1 Li pz + 95 -0.750497 6 Li px 7 0.739842 1 Li px + 49 -0.646535 3 H pz 47 0.632943 3 H px + 156 0.621652 8 H pz 154 -0.610912 8 H px + 29 -0.547662 1 Li dzz 24 0.543265 1 Li dxx + + Vector 104 Occ=0.000000D+00 E= 8.432194D-01 + MO Center= 2.0D-03, -7.2D-01, 4.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.800389 2 H s 52 -2.810653 4 H s + 127 -0.948289 7 Li s 69 0.915239 5 Li s + 65 -0.909430 5 Li s 123 0.903091 7 Li s + 97 -0.880731 6 Li pz 95 0.848208 6 Li px + 9 -0.801204 1 Li pz 117 0.799647 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.438034D-01 + MO Center= -2.6D-04, -6.6D-01, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.169910 6 Li s 14 3.014300 1 Li s + 98 2.638954 6 Li s 10 -2.576616 1 Li s + 94 -1.475294 6 Li s 6 1.380097 1 Li s + 43 1.354957 3 H s 150 -1.317735 8 H s + 115 1.276806 6 Li dyy 27 -1.181323 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.812972D-01 + MO Center= -1.1D-02, -3.0D-01, -1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.019732 1 Li pz 7 1.003504 1 Li px + 97 0.967546 6 Li pz 24 0.956055 1 Li dxx + 29 -0.959676 1 Li dzz 95 -0.953940 6 Li px + 112 0.921716 6 Li dxx 117 -0.919338 6 Li dzz + 57 0.538004 4 H px 39 -0.529463 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.003146D-01 + MO Center= 1.6D-02, 8.2D-01, 2.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.695199 6 Li s 73 -3.490620 5 Li s + 131 -3.495518 7 Li s 14 3.424231 1 Li s + 43 -2.111655 3 H s 150 -2.059047 8 H s + 149 2.011787 8 H s 42 1.899828 3 H s + 6 1.612355 1 Li s 94 1.509598 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.505382D-01 + MO Center= -4.2D-03, -3.2D-01, -1.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.523674 2 H s 52 -4.529536 4 H s + 65 1.821607 5 Li s 123 -1.815557 7 Li s + 33 -1.782752 2 H s 53 1.767462 4 H s + 67 -1.342278 5 Li py 125 1.322112 7 Li py + 85 -1.165626 5 Li dxz 143 1.162027 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.602683D-01 + MO Center= 3.3D-02, 9.3D-01, 3.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.377845 1 Li s 102 -15.355246 6 Li s + 149 -2.858437 8 H s 42 2.789919 3 H s + 7 -2.518774 1 Li px 9 -2.482230 1 Li pz + 95 -2.326137 6 Li px 97 -2.274034 6 Li pz + 96 2.120542 6 Li py 8 -2.001594 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.645273D-01 + MO Center= -2.4D-02, -4.4D-01, -2.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.837713 6 Li s 94 -2.552086 6 Li s + 14 -2.538101 1 Li s 6 -2.032892 1 Li s + 69 1.842853 5 Li s 127 1.847516 7 Li s + 53 -1.356442 4 H s 33 -1.332921 2 H s + 27 1.181895 1 Li dyy 42 -1.000689 3 H s + + Vector 111 Occ=0.000000D+00 E= 1.055598D+00 + MO Center= -7.8D-04, -9.0D-02, -4.9D-05, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -3.989222 5 Li s 123 -3.991328 7 Li s + 32 3.874962 2 H s 52 3.869696 4 H s + 69 2.615828 5 Li s 127 2.624296 7 Li s + 10 -2.163040 1 Li s 98 -2.131214 6 Li s + 149 1.970621 8 H s 42 1.919621 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.078474D+00 + MO Center= -1.5D-02, -8.4D-01, -1.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.341525 5 Li s 127 1.343764 7 Li s + 32 1.306350 2 H s 52 1.305914 4 H s + 108 -1.206246 6 Li dxz 20 -1.191828 1 Li dxz + 43 -0.936759 3 H s 26 0.924613 1 Li dxz + 114 0.910455 6 Li dxz 150 -0.911490 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.117880D+00 + MO Center= 1.5D-02, 5.5D-01, 2.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.445182 1 Li s 102 -5.387091 6 Li s + 6 2.637088 1 Li s 41 2.592048 3 H s + 148 -2.597681 8 H s 94 -2.552165 6 Li s + 10 1.665119 1 Li s 98 -1.633920 6 Li s + 149 -1.459896 8 H s 42 1.422093 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.144045D+00 + MO Center= 6.2D-03, -3.1D-01, 1.4D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.701179 1 Li dyz 110 0.696832 6 Li dyz + 19 0.685525 1 Li dxy 107 -0.688487 6 Li dxy + 136 -0.607717 7 Li dxy 78 0.596080 5 Li dxy + 81 0.598892 5 Li dyz 139 -0.579110 7 Li dyz + 116 -0.502683 6 Li dyz 113 0.494078 6 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.154118D+00 + MO Center= 4.6D-02, 5.4D-01, 4.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.231730 1 Li s 102 -3.934600 6 Li s + 98 -2.357152 6 Li s 10 1.990326 1 Li s + 150 1.276672 8 H s 41 -1.255227 3 H s + 148 1.228219 8 H s 43 -1.217508 3 H s + 94 -1.101540 6 Li s 115 0.960753 6 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.159589D+00 + MO Center= -3.0D-02, -3.7D-02, -4.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.707409 1 Li s 94 3.614724 6 Li s + 102 -3.319015 6 Li s 73 3.099545 5 Li s + 131 3.063559 7 Li s 14 -2.882346 1 Li s + 10 2.699349 1 Li s 98 2.423250 6 Li s + 65 -2.020194 5 Li s 123 -1.929996 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.167880D+00 + MO Center= -2.6D-02, -5.4D-02, -2.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.868815 7 Li s 65 4.826454 5 Li s + 127 -2.258969 7 Li s 69 2.233658 5 Li s + 131 1.892217 7 Li s 73 -1.834740 5 Li s + 141 1.507841 7 Li dxx 88 -1.495195 5 Li dzz + 83 -1.484315 5 Li dxx 146 1.485471 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.203096D+00 + MO Center= 7.3D-03, -2.7D-01, 7.3D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.124131 6 Li dyz 113 -1.096023 6 Li dxy + 7 1.083886 1 Li px 9 -1.088909 1 Li pz + 97 1.076507 6 Li pz 25 1.066638 1 Li dxy + 28 -1.067620 1 Li dyz 95 -1.051179 6 Li px + 84 -0.852765 5 Li dxy 142 0.851566 7 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.212090D+00 + MO Center= 2.4D-03, 4.3D-01, 8.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.735209 7 Li s 73 1.706669 5 Li s + 53 -1.470470 4 H s 33 1.452304 2 H s + 126 -1.392580 7 Li pz 68 -1.377231 5 Li pz + 124 1.368038 7 Li px 66 1.353184 5 Li px + 123 1.316853 7 Li s 65 -1.269247 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.227006D+00 + MO Center= 1.7D-02, -9.6D-01, 1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.915439 6 Li s 14 4.505022 1 Li s + 94 3.482008 6 Li s 6 -3.382592 1 Li s + 98 3.330233 6 Li s 10 -2.819715 1 Li s + 96 1.648820 6 Li py 113 -1.459030 6 Li dxy + 116 -1.425765 6 Li dyz 95 -1.411924 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.228380D+00 + MO Center= -1.6D-02, 7.0D-01, -1.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.611243 5 Li s 127 5.610106 7 Li s + 65 3.622306 5 Li s 123 3.618113 7 Li s + 10 -3.347861 1 Li s 43 -3.351020 3 H s + 150 -3.099954 8 H s 98 -2.885310 6 Li s + 14 2.686551 1 Li s 73 -2.233404 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.285464D+00 + MO Center= -1.0D-02, -3.2D-01, 7.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.938559 1 Li s 102 -2.943478 6 Li s + 94 2.053637 6 Li s 6 -1.936023 1 Li s + 96 1.123665 6 Li py 10 -1.077661 1 Li s + 8 -1.067832 1 Li py 98 1.021480 6 Li s + 148 -0.880507 8 H s 41 0.858485 3 H s + + Vector 123 Occ=0.000000D+00 E= 1.294501D+00 + MO Center= -2.1D-02, -4.4D-01, -2.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.696675 2 H s 53 2.691898 4 H s + 32 -2.228517 2 H s 52 -2.227035 4 H s + 94 1.433878 6 Li s 6 1.400998 1 Li s + 14 1.325227 1 Li s 131 -1.260946 7 Li s + 73 -1.248352 5 Li s 102 1.167103 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.299512D+00 + MO Center= 2.4D-02, 1.1D-01, 9.1D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.517579 5 Li dxx 82 -0.506858 5 Li dzz + 140 -0.507557 7 Li dzz 135 0.503910 7 Li dxx + 18 0.487556 1 Li dxx 23 -0.478705 1 Li dzz + 111 -0.480703 6 Li dzz 156 -0.476769 8 H pz + 106 0.474168 6 Li dxx 154 0.462534 8 H px + + Vector 125 Occ=0.000000D+00 E= 1.312071D+00 + MO Center= -1.4D-02, 7.8D-02, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.270119 5 Li s 123 -1.264329 7 Li s + 69 -0.917979 5 Li s 127 0.921908 7 Li s + 79 -0.896233 5 Li dxz 137 0.896653 7 Li dxz + 33 -0.756039 2 H s 53 0.749450 4 H s + 22 -0.615169 1 Li dyz 19 0.604906 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.351757D+00 + MO Center= -4.9D-02, -3.7D-01, -4.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.854949 6 Li s 6 -3.145068 1 Li s + 102 -1.747926 6 Li s 10 -1.721236 1 Li s + 27 1.467864 1 Li dyy 115 -1.440480 6 Li dyy + 65 -1.252402 5 Li s 123 -1.246188 7 Li s + 95 -1.197791 6 Li px 8 1.174772 1 Li py + + Vector 127 Occ=0.000000D+00 E= 1.352308D+00 + MO Center= 4.1D-02, -4.7D-01, 1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.183884 1 Li s 94 -3.741868 6 Li s + 98 -1.846377 6 Li s 14 -1.816186 1 Li s + 115 1.624148 6 Li dyy 27 -1.567889 1 Li dyy + 7 1.283870 1 Li px 114 -1.256548 6 Li dxz + 9 1.231627 1 Li pz 26 1.205705 1 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.353729D+00 + MO Center= -5.0D-03, 2.5D-02, 2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.527666 6 Li dzz 18 0.512595 1 Li dxx + 139 -0.489613 7 Li dyz 78 0.474564 5 Li dxy + 49 -0.464363 3 H pz 23 -0.455308 1 Li dzz + 106 0.452970 6 Li dxx 154 -0.449543 8 H px + 81 0.438883 5 Li dyz 9 -0.433996 1 Li pz + + Vector 129 Occ=0.000000D+00 E= 1.425371D+00 + MO Center= 1.8D-02, 8.4D-01, 2.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.741214 1 Li s 102 -4.567690 6 Li s + 41 -4.247233 3 H s 148 4.218209 8 H s + 150 -2.661466 8 H s 43 2.607054 3 H s + 42 -2.327419 3 H s 149 2.337166 8 H s + 154 -2.294539 8 H px 47 -2.276283 3 H px + + Vector 130 Occ=0.000000D+00 E= 1.446617D+00 + MO Center= -8.5D-03, -7.3D-01, -3.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.347861 7 Li s 73 4.206172 5 Li s + 123 -2.577722 7 Li s 65 2.384414 5 Li s + 33 -1.427628 2 H s 53 1.431151 4 H s + 144 1.421709 7 Li dyy 146 1.357547 7 Li dzz + 86 -1.334057 5 Li dyy 141 1.319607 7 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.449433D+00 + MO Center= -3.9D-03, -2.9D-01, 7.4D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.411630 1 Li s 94 3.337887 6 Li s + 65 2.645201 5 Li s 123 2.447848 7 Li s + 69 -2.259765 5 Li s 127 -2.209628 7 Li s + 102 -2.079668 6 Li s 73 1.980151 5 Li s + 10 1.855532 1 Li s 98 1.822952 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.476255D+00 + MO Center= 3.0D-03, 5.2D-01, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.525224 5 Li s 131 -1.511033 7 Li s + 139 -0.812313 7 Li dyz 78 0.782884 5 Li dxy + 81 -0.759098 5 Li dyz 136 0.760781 7 Li dxy + 38 0.527094 2 H py 58 -0.524990 4 H py + 79 0.512027 5 Li dxz 137 -0.504753 7 Li dxz + + Vector 133 Occ=0.000000D+00 E= 1.584516D+00 + MO Center= -1.2D-03, 1.2D-01, -2.7D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.873199 5 Li s 123 12.858624 7 Li s + 6 11.637318 1 Li s 94 11.565507 6 Li s + 86 -4.739044 5 Li dyy 144 -4.734833 7 Li dyy + 83 -4.548064 5 Li dxx 88 -4.569502 5 Li dzz + 141 -4.554383 7 Li dxx 146 -4.555466 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.634033D+00 + MO Center= 1.7D-02, 8.3D-01, 1.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.788428 5 Li s 123 -16.746663 7 Li s + 86 -6.640461 5 Li dyy 144 6.615591 7 Li dyy + 83 -6.356267 5 Li dxx 88 -6.336569 5 Li dzz + 146 6.357694 7 Li dzz 141 6.307898 7 Li dxx + 61 -3.131079 5 Li s 119 3.122460 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.688048D+00 + MO Center= 2.9D-02, -4.4D-01, 3.6D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.241832 6 Li s 6 13.466519 1 Li s + 123 -9.036729 7 Li s 65 -8.949587 5 Li s + 115 -5.926952 6 Li dyy 112 -5.579857 6 Li dxx + 117 -5.575610 6 Li dzz 27 -5.514831 1 Li dyy + 24 -5.236150 1 Li dxx 29 -5.241766 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.701839D+00 + MO Center= -6.2D-02, -1.1D+00, -6.6D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.254210 1 Li s 102 -15.102758 6 Li s + 6 13.960713 1 Li s 94 -13.204856 6 Li s + 24 -6.685137 1 Li dxx 29 -6.663595 1 Li dzz + 112 6.366492 6 Li dxx 117 6.339538 6 Li dzz + 27 -6.081030 1 Li dyy 115 5.804799 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.227370D+00 + MO Center= 4.1D-02, 1.4D+00, 4.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.068890 8 H s 41 5.037633 3 H s + 94 2.875061 6 Li s 6 -2.784292 1 Li s + 42 -2.404865 3 H s 149 2.412477 8 H s + 150 -1.344369 8 H s 154 1.312122 8 H px + 43 1.300813 3 H s 47 1.304673 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.384281D+00 + MO Center= 1.0D-02, 4.3D-01, 8.0D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.151946 4 H s 32 2.138631 2 H s + 42 -1.633441 3 H s 149 -1.568796 8 H s + 51 -1.357225 4 H s 31 -1.349172 2 H s + 41 1.292908 3 H s 131 1.222677 7 Li s + 73 1.210258 5 Li s 102 -1.211875 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.451216D+00 + MO Center= 8.6D-04, 1.6D-01, 7.3D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.755042 6 Li s 42 -1.654056 3 H s + 73 -1.659871 5 Li s 131 -1.657912 7 Li s + 14 1.645702 1 Li s 149 -1.580943 8 H s + 31 1.565572 2 H s 51 1.557440 4 H s + 69 -1.402212 5 Li s 127 -1.404971 7 Li s + + Vector 140 Occ=0.000000D+00 E= 2.459717D+00 + MO Center= -1.7D-02, -8.5D-01, -2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.961568 2 H s 52 -2.959635 4 H s + 31 -2.081673 2 H s 51 2.082572 4 H s + 73 1.939942 5 Li s 131 -1.948333 7 Li s + 33 -1.349722 2 H s 53 1.349349 4 H s + 30 1.163821 2 H s 50 -1.164117 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.072147D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.755254 1 Li s 69 1.636727 5 Li s + 73 -1.636153 5 Li s 127 1.639243 7 Li s + 131 -1.642886 7 Li s 102 1.499212 6 Li s + 43 -1.165506 3 H s 10 -1.126773 1 Li s + 98 -1.126376 6 Li s 150 -1.099845 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.464458D+00 + MO Center= -1.3D-02, -8.9D-01, -2.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.733356 1 Li s 102 -1.741006 6 Li s + 6 -1.459520 1 Li s 94 1.438738 6 Li s + 98 -1.137152 6 Li s 10 1.114112 1 Li s + 54 0.656863 4 H px 34 0.653055 2 H px + 36 0.643485 2 H pz 56 0.646006 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.481889D+00 + MO Center= -2.3D-02, -9.1D-01, -1.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664769 2 H px 54 -0.659333 4 H px + 36 0.651842 2 H pz 56 -0.651336 4 H pz + 97 0.625836 6 Li pz 9 -0.620960 1 Li pz + 95 -0.618251 6 Li px 7 0.609308 1 Li px + 37 -0.584954 2 H px 57 0.580078 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.519281D+00 + MO Center= -1.7D-02, -9.3D-01, -2.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.183878 5 Li s 123 -1.185222 7 Li s + 73 -0.987315 5 Li s 131 0.985998 7 Li s + 55 0.786615 4 H py 35 -0.781129 2 H py + 58 -0.745637 4 H py 38 0.740780 2 H py + 67 -0.559863 5 Li py 125 0.556487 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.526998D+00 + MO Center= -9.3D-03, -4.9D-01, -8.5D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.994454 5 Li s 123 0.996578 7 Li s + 42 0.918315 3 H s 149 0.907860 8 H s + 35 0.834943 2 H py 55 0.834903 4 H py + 52 -0.785046 4 H s 14 0.780876 1 Li s + 32 -0.782930 2 H s 102 0.768240 6 Li s + + Vector 146 Occ=0.000000D+00 E= 3.583194D+00 + MO Center= -2.9D-04, 8.4D-02, 6.4D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.536857 1 Li s 94 1.503585 6 Li s + 42 0.991941 3 H s 149 0.984433 8 H s + 98 -0.632607 6 Li s 10 -0.621367 1 Li s + 45 0.579730 3 H py 152 0.562343 8 H py + 43 -0.508454 3 H s 150 -0.503694 8 H s + + Vector 147 Occ=0.000000D+00 E= 3.590180D+00 + MO Center= -7.6D-03, -6.4D-01, -1.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.681018 2 H s 52 -1.688665 4 H s + 123 -0.995311 7 Li s 65 0.989219 5 Li s + 56 0.541040 4 H pz 53 0.535614 4 H s + 33 -0.531862 2 H s 34 -0.527356 2 H px + 36 0.512681 2 H pz 54 -0.512009 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.654353D+00 + MO Center= 3.7D-02, 1.3D+00, 4.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.660704 5 Li s 123 -1.664677 7 Li s + 153 -0.641994 8 H pz 46 -0.634915 3 H pz + 151 0.631502 8 H px 44 0.624017 3 H px + 131 0.619437 7 Li s 32 0.615736 2 H s + 52 -0.618442 4 H s 73 -0.617542 5 Li s + + Vector 149 Occ=0.000000D+00 E= 3.774326D+00 + MO Center= 3.3D-02, 1.5D+00, 4.1D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673744 3 H pz 44 0.661361 3 H px + 153 0.663707 8 H pz 151 -0.653171 8 H px + 49 0.648358 3 H pz 47 -0.638694 3 H px + 156 -0.640189 8 H pz 154 0.627775 8 H px + 124 0.159959 7 Li px 68 -0.155334 5 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.778263D+00 + MO Center= 4.5D-02, 1.5D+00, 5.2D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.495831 6 Li s 14 4.381543 1 Li s + 94 1.358631 6 Li s 6 -1.277001 1 Li s + 149 -0.968849 8 H s 42 0.942912 3 H s + 152 -0.941692 8 H py 45 0.910265 3 H py + 155 0.869558 8 H py 48 -0.859275 3 H py + + Vector 151 Occ=0.000000D+00 E= 3.811536D+00 + MO Center= -3.9D-03, 7.5D-02, 3.9D-05, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.228855 2 H s 52 2.224326 4 H s + 69 1.431186 5 Li s 127 1.433856 7 Li s + 42 1.252449 3 H s 149 1.215777 8 H s + 102 1.005739 6 Li s 14 0.884486 1 Li s + 43 -0.888779 3 H s 73 -0.879581 5 Li s + + Vector 152 Occ=0.000000D+00 E= 4.285405D+00 + MO Center= 6.4D-03, 6.9D-02, 2.0D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.597346 5 Li s 123 2.591303 7 Li s + 94 -1.635641 6 Li s 6 -1.597135 1 Li s + 60 -0.895426 5 Li s 118 -0.892988 7 Li s + 61 0.781739 5 Li s 119 0.779907 7 Li s + 89 0.738334 6 Li s 1 0.730568 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.331919D+00 + MO Center= -2.7D-02, -1.1D+00, -3.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.400788 1 Li s 94 -3.378382 6 Li s + 14 -1.971149 1 Li s 102 1.957942 6 Li s + 1 -1.160639 1 Li s 89 1.152719 6 Li s + 98 1.052911 6 Li s 2 1.041912 1 Li s + 10 -1.036626 1 Li s 90 -1.035211 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.337298D+00 + MO Center= 1.4D-02, 8.8D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.897443 5 Li s 123 -2.897561 7 Li s + 60 -1.155382 5 Li s 118 1.155648 7 Li s + 61 1.014779 5 Li s 119 -1.015367 7 Li s + 80 -0.700854 5 Li dyy 138 0.700579 7 Li dyy + 77 -0.681193 5 Li dxx 82 -0.683666 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.395963D+00 + MO Center= -7.9D-03, -3.6D-01, -5.4D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.342513 1 Li s 94 2.339172 6 Li s + 123 2.042890 7 Li s 65 2.031848 5 Li s + 1 -0.886007 1 Li s 89 -0.888470 6 Li s + 2 0.720915 1 Li s 90 0.723703 6 Li s + 60 -0.715617 5 Li s 118 -0.718520 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.518018D+00 + MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.799323 6 Li s 14 1.771209 1 Li s + 41 -1.473249 3 H s 148 1.474518 8 H s + 42 -1.459230 3 H s 149 1.458204 8 H s + 43 1.075030 3 H s 150 -1.051402 8 H s + 154 -1.045704 8 H px 47 -1.040363 3 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.285706D+00 - MO Center= 1.3D+00, 8.5D-01, -1.3D+00, r^2= 2.6D-01 + Vector 1 Occ=1.000000D+00 E=-2.287056D+00 + MO Center= 1.3D+00, 8.8D-01, -1.3D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.617855 5 Li s 61 0.399041 5 Li s + 60 0.617592 5 Li s 61 0.398577 5 Li s + 65 0.074869 5 Li s 118 0.064156 7 Li s + 86 -0.053538 5 Li dyy 83 -0.052200 5 Li dxx + 88 -0.052145 5 Li dzz 119 0.042038 7 Li s + 66 0.032298 5 Li px 68 -0.031961 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.285552D+00 - MO Center= -1.2D+00, 8.4D-01, 1.3D+00, r^2= 2.6D-01 + Vector 2 Occ=1.000000D+00 E=-2.286902D+00 + MO Center= -1.2D+00, 8.7D-01, 1.3D+00, r^2= 2.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.617880 7 Li s 119 0.398911 7 Li s + 118 0.617619 7 Li s 119 0.398450 7 Li s + 123 0.077433 7 Li s 60 -0.064433 5 Li s + 144 -0.054325 7 Li dyy 146 -0.052622 7 Li dzz + 141 -0.052011 7 Li dxx 61 -0.040934 5 Li s + 126 0.031876 7 Li pz 124 -0.030447 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.269354D+00 - MO Center= -3.7D-01, -1.2D+00, -3.7D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.268541D+00 + MO Center= -3.0D-01, -1.1D+00, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.514396 1 Li s 89 0.346190 6 Li s - 2 0.332179 1 Li s 90 0.224590 6 Li s + 1 0.500874 1 Li s 89 0.365531 6 Li s + 2 0.323382 1 Li s 90 0.236841 6 Li s + 6 0.074207 1 Li s 94 0.064780 6 Li s + 24 -0.044789 1 Li dxx 29 -0.044769 1 Li dzz + 27 -0.043724 1 Li dyy 102 -0.038755 6 Li s - Vector 4 Occ=1.000000D+00 E=-2.268623D+00 - MO Center= 3.3D-01, -1.2D+00, 3.1D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.267841D+00 + MO Center= 2.6D-01, -1.2D+00, 2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.515080 6 Li s 1 -0.347194 1 Li s - 90 0.329926 6 Li s 2 -0.221384 1 Li s - 14 -0.218701 1 Li s 102 0.219405 6 Li s + 89 0.501571 6 Li s 1 -0.366480 1 Li s + 90 0.321106 6 Li s 2 -0.233793 1 Li s + 14 -0.225326 1 Li s 102 0.224131 6 Li s + 98 0.073409 6 Li s 10 -0.064591 1 Li s + 112 -0.051364 6 Li dxx 117 -0.051012 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.591899D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 8.9D-01 + Vector 5 Occ=1.000000D+00 E=-6.467743D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242390 3 H s 148 0.242667 8 H s - 40 0.191560 3 H s 147 0.191494 8 H s - 42 0.184980 3 H s 149 0.183673 8 H s + 41 0.241036 3 H s 148 0.241063 8 H s + 40 0.186867 3 H s 42 0.187143 3 H s + 147 0.186732 8 H s 149 0.185819 8 H s + 65 0.078967 5 Li s 123 0.078913 7 Li s + 69 0.071283 5 Li s 127 0.071360 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.646637D-01 - MO Center= -1.6D-02, -8.2D-01, -2.3D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.604998D-01 + MO Center= -1.7D-02, -8.2D-01, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242980 2 H s 52 0.243381 4 H s - 31 0.186373 2 H s 51 0.186770 4 H s - 6 0.179307 1 Li s 94 0.177759 6 Li s + 32 0.243805 2 H s 52 0.243815 4 H s + 31 0.187526 2 H s 51 0.187511 4 H s + 6 0.182037 1 Li s 94 0.181296 6 Li s + 30 0.147717 2 H s 50 0.147715 4 H s + 65 0.103963 5 Li s 123 0.104028 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.225118D-01 - MO Center= -2.0D-02, -8.5D-01, -2.0D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.206122D-01 + MO Center= -1.7D-02, -8.5D-01, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.262273 2 H s 52 -0.261874 4 H s - 31 0.209620 2 H s 51 -0.209324 4 H s - 30 0.162359 2 H s 50 -0.162102 4 H s + 32 0.261866 2 H s 52 -0.261910 4 H s + 31 0.209276 2 H s 51 -0.209260 4 H s + 30 0.161391 2 H s 50 -0.161395 4 H s + 65 -0.131732 5 Li s 123 0.131719 7 Li s + 73 -0.059383 5 Li s 131 0.059651 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.451884D-01 - MO Center= -1.3D-04, 3.2D-01, 1.2D-03, r^2= 8.0D+00 + Vector 8 Occ=0.000000D+00 E=-1.475033D-01 + MO Center= 1.6D-03, 3.8D-01, 3.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.894275 6 Li s 14 0.870272 1 Li s - 42 0.325869 3 H s 149 -0.324203 8 H s - 10 0.274811 1 Li s 98 -0.275648 6 Li s - 6 0.259070 1 Li s 94 -0.257475 6 Li s + 102 -0.878326 6 Li s 14 0.861909 1 Li s + 42 0.327782 3 H s 149 -0.326282 8 H s + 10 0.275699 1 Li s 98 -0.276880 6 Li s + 6 0.249768 1 Li s 94 -0.248106 6 Li s + 43 0.130940 3 H s 150 -0.129569 8 H s - Vector 9 Occ=0.000000D+00 E=-1.192846D-01 - MO Center= -3.4D-03, -3.5D-01, -1.3D-02, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.198171D-01 + MO Center= 2.7D-02, 6.8D-01, 1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.211234 6 Li s 10 0.195784 1 Li s - 14 0.186689 1 Li s 98 0.186943 6 Li s - 33 0.171987 2 H s 53 0.171716 4 H s + 65 0.198905 5 Li s 123 0.195997 7 Li s + 69 0.154187 5 Li s 33 0.151437 2 H s + 53 0.150833 4 H s 127 0.151036 7 Li s + 52 -0.119561 4 H s 32 -0.118580 2 H s + 126 0.110926 7 Li pz 66 0.109088 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.167948D-01 - MO Center= -1.4D-02, -1.2D+00, -3.5D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.141966D-01 + MO Center= -4.0D-02, -2.1D+00, -5.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.391681 1 Li s 73 -0.388754 5 Li s - 131 -0.383803 7 Li s 102 0.380930 6 Li s - 69 -0.377962 5 Li s 127 -0.374772 7 Li s - 65 -0.346787 5 Li s 123 -0.343513 7 Li s - 10 0.287520 1 Li s 98 0.286252 6 Li s + 14 0.447026 1 Li s 102 0.444967 6 Li s + 73 -0.407739 5 Li s 131 -0.403925 7 Li s + 69 -0.365564 5 Li s 127 -0.362239 7 Li s + 10 0.341883 1 Li s 98 0.335274 6 Li s + 65 -0.302398 5 Li s 123 -0.299405 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.105147D-01 - MO Center= 2.7D-02, 1.5D+00, 5.8D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.107845D-01 + MO Center= 2.4D-02, 1.5D+00, 5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.721380 5 Li s 131 -0.724047 7 Li s - 69 0.496326 5 Li s 127 -0.498768 7 Li s - 123 -0.467184 7 Li s 65 0.464803 5 Li s - 32 0.179188 2 H s 52 -0.178864 4 H s + 73 0.737173 5 Li s 131 -0.740608 7 Li s + 127 -0.513307 7 Li s 69 0.509763 5 Li s + 123 -0.462440 7 Li s 65 0.459530 5 Li s + 32 0.174127 2 H s 52 -0.173572 4 H s + 33 0.152535 2 H s 53 -0.152975 4 H s - Vector 12 Occ=0.000000D+00 E=-8.787823D-02 - MO Center= -2.0D-02, -1.7D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.874001D-02 + MO Center= -1.8D-02, -1.3D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.215257 1 Li pz 97 0.214068 6 Li pz - 7 0.212492 1 Li px 95 -0.211076 6 Li px - 13 -0.173852 1 Li pz 101 0.173803 6 Li pz - 11 0.171552 1 Li px 99 -0.171716 6 Li px - 124 0.164015 7 Li px 68 -0.162778 5 Li pz + 9 -0.213244 1 Li pz 97 0.211921 6 Li pz + 7 0.209603 1 Li px 95 -0.208238 6 Li px + 13 -0.173206 1 Li pz 101 0.172805 6 Li pz + 11 0.170353 1 Li px 99 -0.169603 6 Li px + 124 0.166143 7 Li px 66 -0.162416 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.419655D-02 - MO Center= -3.8D-01, -1.1D+00, -3.8D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.488907D-02 + MO Center= -2.9D-01, -1.2D+00, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.844280 1 Li s 102 -1.199385 6 Li s - 10 1.041262 1 Li s 98 -0.920082 6 Li s - 43 -0.882518 3 H s 150 0.777956 8 H s - 42 -0.361337 3 H s 6 0.350176 1 Li s - 73 -0.323826 5 Li s 131 -0.325000 7 Li s + 14 1.709345 1 Li s 102 -1.244949 6 Li s + 10 1.048085 1 Li s 98 -0.942911 6 Li s + 43 -0.878426 3 H s 150 0.808904 8 H s + 6 0.346773 1 Li s 42 -0.348023 3 H s + 149 0.318924 8 H s 94 -0.296810 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.260205D-02 - MO Center= 3.7D-01, 2.1D-01, 3.7D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.322108D-02 + MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.986452 6 Li s 73 -1.676060 5 Li s - 131 -1.676181 7 Li s 14 1.354562 1 Li s - 98 0.561950 6 Li s 33 -0.473299 2 H s - 53 -0.473686 4 H s 150 -0.462057 8 H s - 16 0.289246 1 Li py 104 0.289104 6 Li py + 102 1.877257 6 Li s 73 -1.659670 5 Li s + 131 -1.666478 7 Li s 14 1.434957 1 Li s + 98 0.574646 6 Li s 33 -0.451842 2 H s + 53 -0.452769 4 H s 150 -0.404304 8 H s + 16 0.288445 1 Li py 104 0.289483 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.325686D-02 - MO Center= 7.1D-02, 1.8D+00, 3.1D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.312755D-02 + MO Center= 7.7D-02, 1.7D+00, 1.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.523759 1 Li s 98 0.492217 6 Li s - 71 0.316451 5 Li py 129 0.315245 7 Li py - 73 0.311045 5 Li s 131 0.312553 7 Li s - 6 0.286813 1 Li s 33 -0.285180 2 H s - 53 -0.286546 4 H s 94 0.280957 6 Li s + 10 0.512910 1 Li s 98 0.486643 6 Li s + 71 0.304111 5 Li py 129 0.301553 7 Li py + 6 0.280088 1 Li s 94 0.274993 6 Li s + 33 -0.267567 2 H s 53 -0.268722 4 H s + 131 0.263999 7 Li s 73 0.258038 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.184893D-02 - MO Center= -3.4D-02, -1.1D+00, 1.0D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.122387D-02 + MO Center= -3.7D-02, -1.0D+00, 2.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.674724 5 Li s 127 -0.670587 7 Li s - 65 0.316240 5 Li s 123 -0.313929 7 Li s - 133 -0.308293 7 Li py 75 0.304016 5 Li py - 72 0.208562 5 Li pz 128 -0.207719 7 Li px - 130 0.205628 7 Li pz 70 -0.200823 5 Li px + 69 0.640082 5 Li s 127 -0.635279 7 Li s + 133 -0.331789 7 Li py 75 0.325943 5 Li py + 65 0.319486 5 Li s 123 -0.316628 7 Li s + 72 0.205402 5 Li pz 128 -0.205112 7 Li px + 130 0.202419 7 Li pz 70 -0.196458 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.079771D-02 - MO Center= -8.6D-02, 1.5D+00, -7.9D-02, r^2= 5.7D+01 + Vector 17 Occ=0.000000D+00 E=-5.098602D-02 + MO Center= -6.0D-02, 1.6D+00, -5.4D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.441318 6 Li s 14 11.319822 1 Li s - 15 1.488173 1 Li px 98 -1.494704 6 Li s - 10 1.475483 1 Li s 17 1.466314 1 Li pz - 103 1.465272 6 Li px 105 1.438434 6 Li pz - 132 0.680926 7 Li px 76 0.670078 5 Li pz + 102 -10.471645 6 Li s 14 10.392008 1 Li s + 98 -1.510863 6 Li s 10 1.495697 1 Li s + 15 1.359417 1 Li px 17 1.340257 1 Li pz + 103 1.340626 6 Li px 105 1.318270 6 Li pz + 132 0.653109 7 Li px 74 0.641027 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.931114D-02 - MO Center= 7.9D-02, -7.7D-01, 6.8D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.918318D-02 + MO Center= 7.3D-02, -2.3D-01, 6.5D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.307873 5 Li s 131 2.310822 7 Li s - 102 -1.775888 6 Li s 14 -1.121187 1 Li s - 104 -0.705057 6 Li py 16 -0.631299 1 Li py - 103 0.540211 6 Li px 105 0.527742 6 Li pz - 15 -0.479843 1 Li px 17 -0.476127 1 Li pz + 73 1.849484 5 Li s 131 1.852892 7 Li s + 102 -1.211199 6 Li s 14 -0.762951 1 Li s + 104 -0.572186 6 Li py 16 -0.513085 1 Li py + 103 0.496329 6 Li px 105 0.485382 6 Li pz + 15 -0.457505 1 Li px 17 -0.452939 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.276963D-02 - MO Center= 2.2D-01, 3.8D+00, -5.1D-02, r^2= 6.0D+01 + Vector 19 Occ=0.000000D+00 E=-4.274154D-02 + MO Center= 1.0D-01, 4.0D+00, 6.7D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.080525 5 Li s 131 -6.487260 7 Li s - 75 -1.683680 5 Li py 133 1.586000 7 Li py - 74 -1.520260 5 Li px 76 1.479059 5 Li pz - 134 1.464312 7 Li pz 132 -1.377409 7 Li px - 69 0.454562 5 Li s 127 -0.425358 7 Li s + 73 7.352494 5 Li s 131 -7.231106 7 Li s + 75 -1.814168 5 Li py 133 1.781952 7 Li py + 134 1.489335 7 Li pz 74 -1.477019 5 Li px + 76 1.427071 5 Li pz 132 -1.395513 7 Li px + 69 0.544939 5 Li s 127 -0.536572 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.263717D-02 - MO Center= -2.2D-01, -3.1D+00, 5.3D-02, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.201310D-02 + MO Center= -1.1D-01, -3.3D+00, -7.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.793571 1 Li s 131 -9.746094 7 Li s - 73 -9.333433 5 Li s 102 9.378493 6 Li s - 16 2.428001 1 Li py 104 2.421237 6 Li py - 134 1.490214 7 Li pz 132 -1.403627 7 Li px - 133 1.383374 7 Li py 74 1.370589 5 Li px + 14 10.922460 1 Li s 131 -10.818080 7 Li s + 73 -10.653309 5 Li s 102 10.530135 6 Li s + 104 2.619594 6 Li py 16 2.602750 1 Li py + 134 1.588964 7 Li pz 133 1.545218 7 Li py + 74 1.533766 5 Li px 75 1.526994 5 Li py - Vector 21 Occ=0.000000D+00 E=-3.893547D-02 - MO Center= -9.9D-02, -2.0D+00, -1.1D-01, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-3.854562D-02 + MO Center= -1.2D-01, -2.1D+00, -1.2D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.139071 5 Li s 131 -11.159084 7 Li s - 75 -2.570614 5 Li py 133 2.573546 7 Li py - 17 2.131080 1 Li pz 15 -2.108131 1 Li px - 103 -2.059923 6 Li px 105 2.068436 6 Li pz - 134 0.571343 7 Li pz 74 -0.544346 5 Li px + 73 10.456220 5 Li s 131 -10.468257 7 Li s + 75 -2.399760 5 Li py 133 2.405183 7 Li py + 17 2.103730 1 Li pz 15 -2.062271 1 Li px + 105 2.050603 6 Li pz 103 -2.019907 6 Li px + 129 0.497088 7 Li py 71 -0.493982 5 Li py - Vector 22 Occ=0.000000D+00 E=-3.770939D-02 - MO Center= 3.3D-02, 7.9D-01, 3.7D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.765741D-02 + MO Center= 5.6D-02, 9.2D-01, 6.0D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.211956 5 Li pz 132 -1.191015 7 Li px - 134 -1.195736 7 Li pz 74 1.173084 5 Li px - 103 0.233585 6 Li px 131 0.230597 7 Li s - 105 -0.190767 6 Li pz 13 -0.182476 1 Li pz - 15 -0.180755 1 Li px 11 0.178653 1 Li px + 132 -1.265834 7 Li px 74 1.258955 5 Li px + 76 1.227291 5 Li pz 134 -1.217307 7 Li pz + 73 -0.261269 5 Li s 13 -0.190364 1 Li pz + 11 0.186578 1 Li px 101 0.178264 6 Li pz + 99 -0.175706 6 Li px 105 -0.159416 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.749558D-02 - MO Center= -2.3D-01, 9.6D-01, -2.2D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.736701D-02 + MO Center= -1.8D-01, 9.8D-01, -1.7D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.734101 1 Li s 73 -6.006770 5 Li s - 131 -5.898511 7 Li s 102 5.098904 6 Li s - 75 1.769505 5 Li py 133 1.738423 7 Li py - 15 1.545949 1 Li px 17 1.517613 1 Li pz - 103 -1.211925 6 Li px 105 -1.217514 6 Li pz + 14 5.647151 1 Li s 73 -4.940084 5 Li s + 131 -4.896110 7 Li s 102 4.121227 6 Li s + 75 1.650219 5 Li py 133 1.630169 7 Li py + 15 1.442799 1 Li px 17 1.406962 1 Li pz + 103 -1.154004 6 Li px 105 -1.141744 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.657928D-02 - MO Center= 1.9D-01, -3.1D+00, 1.7D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.648017D-02 + MO Center= 1.6D-01, -3.0D+00, 1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.398935 6 Li s 14 13.293510 1 Li s - 103 2.460473 6 Li px 105 2.429791 6 Li pz - 15 2.326472 1 Li px 17 2.323726 1 Li pz - 104 -2.257128 6 Li py 16 1.945345 1 Li py - 98 -0.725112 6 Li s 150 0.691162 8 H s + 102 -15.244863 6 Li s 14 14.468593 1 Li s + 103 2.639647 6 Li px 105 2.576426 6 Li pz + 15 2.546381 1 Li px 17 2.516390 1 Li pz + 104 -2.157075 6 Li py 16 1.878816 1 Li py + 98 -0.769712 6 Li s 10 0.710858 1 Li s - Vector 25 Occ=0.000000D+00 E=-3.086781D-02 - MO Center= 1.4D-02, -1.3D+00, 1.1D-02, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.066378D-02 + MO Center= -6.0D-03, -1.3D+00, -9.7D-03, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.578775 6 Li pz 17 -4.471450 1 Li pz - 103 -4.428289 6 Li px 15 4.303777 1 Li px - 76 2.962602 5 Li pz 132 -2.946509 7 Li px - 134 -2.942693 7 Li pz 74 2.918923 5 Li px - 73 1.031918 5 Li s 14 -0.726666 1 Li s + 105 4.495914 6 Li pz 17 -4.444143 1 Li pz + 103 -4.459121 6 Li px 15 4.365572 1 Li px + 74 2.959148 5 Li px 132 -2.905788 7 Li px + 134 -2.884353 7 Li pz 76 2.865834 5 Li pz + 101 0.336593 6 Li pz 13 -0.333056 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.080717D-02 - MO Center= 9.6D-02, 1.7D+00, 3.6D-02, r^2= 6.4D+01 + Vector 26 Occ=0.000000D+00 E=-3.023643D-02 + MO Center= 1.1D-01, 1.4D+00, 1.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.870752 1 Li s 131 -12.460124 7 Li s - 73 -12.290843 5 Li s 102 12.219894 6 Li s - 75 2.739432 5 Li py 133 2.735801 7 Li py - 104 1.927904 6 Li py 16 1.833406 1 Li py - 10 -1.244283 1 Li s 98 -1.225076 6 Li s + 14 14.615068 1 Li s 131 -14.306065 7 Li s + 73 -14.042104 5 Li s 102 14.019283 6 Li s + 75 3.000053 5 Li py 133 2.962507 7 Li py + 104 2.267025 6 Li py 16 2.116900 1 Li py + 10 -1.134801 1 Li s 98 -1.118816 6 Li s - Vector 27 Occ=0.000000D+00 E=-2.997830D-02 - MO Center= -2.5D-03, -5.9D-01, -4.6D-03, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.980913D-02 + MO Center= -2.1D-02, -6.4D-01, -1.9D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -6.064450 1 Li py 104 5.872888 6 Li py - 14 5.796286 1 Li s 102 -5.604411 6 Li s - 103 3.676735 6 Li px 105 3.648624 6 Li pz - 15 3.482718 1 Li px 17 3.386257 1 Li pz - 132 -2.748073 7 Li px 74 -2.716759 5 Li px + 16 6.158690 1 Li py 104 -5.909614 6 Li py + 102 3.989642 6 Li s 14 -3.880639 1 Li s + 105 -3.429717 6 Li pz 103 -3.411958 6 Li px + 15 -3.236476 1 Li px 17 -3.119687 1 Li pz + 132 2.787419 7 Li px 74 2.756651 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.951971D-02 - MO Center= -3.0D-02, 3.3D-01, 4.5D-02, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E=-2.910659D-02 + MO Center= -3.4D-02, 4.0D-01, 7.2D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.685966 5 Li s 131 -18.415840 7 Li s - 76 4.280124 5 Li pz 134 4.216088 7 Li pz - 74 -4.188781 5 Li px 132 -4.197407 7 Li px - 133 -1.178786 7 Li py 75 1.079813 5 Li py - 69 -0.723697 5 Li s 127 0.727248 7 Li s + 73 19.829999 5 Li s 131 -19.579994 7 Li s + 76 4.493957 5 Li pz 132 -4.395302 7 Li px + 134 4.402706 7 Li pz 74 -4.345336 5 Li px + 133 -1.010150 7 Li py 75 0.908902 5 Li py + 69 -0.632987 5 Li s 127 0.631297 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.671719D-02 - MO Center= 6.2D-03, 1.2D+00, 4.2D-03, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.667138D-02 + MO Center= 1.7D-02, 1.3D+00, 1.9D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.518152 6 Li s 73 -25.216087 5 Li s - 131 -25.186234 7 Li s 14 23.852087 1 Li s - 75 4.934146 5 Li py 133 4.878635 7 Li py - 104 3.469754 6 Li py 16 3.350984 1 Li py - 134 3.221489 7 Li pz 74 3.134899 5 Li px + 73 -25.130270 5 Li s 131 -25.130992 7 Li s + 102 24.995402 6 Li s 14 24.250841 1 Li s + 75 4.848413 5 Li py 133 4.808325 7 Li py + 104 3.416707 6 Li py 16 3.328118 1 Li py + 134 3.260475 7 Li pz 74 3.191210 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.142323D-02 - MO Center= -7.2D-03, 3.4D-01, -6.5D-03, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.141314D-02 + MO Center= -1.3D-03, 4.9D-01, -1.2D-03, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 104.669849 1 Li s 102 -104.369375 6 Li s - 15 12.917840 1 Li px 17 12.753929 1 Li pz - 103 12.670066 6 Li px 105 12.439376 6 Li pz - 104 -6.917586 6 Li py 16 6.168260 1 Li py - 74 3.391454 5 Li px 132 3.364253 7 Li px + 14 102.897226 1 Li s 102 -102.977704 6 Li s + 15 12.722241 1 Li px 17 12.544442 1 Li pz + 103 12.511327 6 Li px 105 12.276939 6 Li pz + 104 -6.793247 6 Li py 16 5.892663 1 Li py + 74 3.356654 5 Li px 132 3.365805 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.775567D-02 - MO Center= -1.0D-01, -1.6D+00, -4.5D-04, r^2= 7.1D+01 + Vector 31 Occ=0.000000D+00 E=-1.785104D-02 + MO Center= -3.5D-02, -1.2D+00, -3.7D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 42.728004 5 Li s 131 -39.825946 7 Li s - 75 -7.784055 5 Li py 133 7.337320 7 Li py - 15 -5.159501 1 Li px 105 5.150590 6 Li pz - 17 4.919634 1 Li pz 103 -4.803398 6 Li px - 74 -4.039393 5 Li px 134 3.872530 7 Li pz + 131 -45.454387 7 Li s 73 45.131502 5 Li s + 75 -7.918202 5 Li py 133 7.921470 7 Li py + 17 5.311432 1 Li pz 105 5.238744 6 Li pz + 15 -5.182642 1 Li px 103 -5.161499 6 Li px + 134 4.702271 7 Li pz 74 -4.558688 5 Li px - Vector 32 Occ=0.000000D+00 E=-1.751969D-02 - MO Center= 5.4D-02, -3.2D+00, -7.5D-02, r^2= 6.3D+01 + Vector 32 Occ=0.000000D+00 E=-1.720533D-02 + MO Center= -3.2D-02, -3.1D+00, -4.4D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.897114 6 Li s 131 -41.223760 7 Li s - 14 38.644796 1 Li s 73 -38.142032 5 Li s - 104 8.075135 6 Li py 16 7.568381 1 Li py - 133 5.852896 7 Li py 75 5.329274 5 Li py - 103 -4.252666 6 Li px 17 4.121684 1 Li pz + 102 41.646645 6 Li s 14 40.350617 1 Li s + 73 -40.414404 5 Li s 131 -40.373693 7 Li s + 104 8.085677 6 Li py 16 7.690307 1 Li py + 75 5.661440 5 Li py 133 5.610618 7 Li py + 15 4.208903 1 Li px 17 4.159491 1 Li pz - Vector 33 Occ=0.000000D+00 E=-1.172768D-02 - MO Center= -1.3D-02, 2.6D-01, -3.8D-02, r^2= 6.8D+01 + Vector 33 Occ=0.000000D+00 E=-1.082935D-02 + MO Center= -1.8D-02, -3.1D-02, -3.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.723663 5 Li s 131 -39.573760 7 Li s - 76 6.755123 5 Li pz 134 6.780939 7 Li pz - 74 -6.675380 5 Li px 132 -6.645380 7 Li px - 75 -3.670039 5 Li py 133 3.574738 7 Li py - 127 -2.565018 7 Li s 69 2.543442 5 Li s + 73 35.113382 5 Li s 131 -35.054815 7 Li s + 134 6.288600 7 Li pz 76 6.251743 5 Li pz + 74 -6.184907 5 Li px 132 -6.157522 7 Li px + 75 -3.045942 5 Li py 133 2.969648 7 Li py + 127 -2.172332 7 Li s 69 2.145655 5 Li s - Vector 34 Occ=0.000000D+00 E=-7.787639D-03 - MO Center= -1.8D-01, -4.6D-01, -1.8D-01, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-7.326593D-03 + MO Center= -4.0D-01, -3.4D-01, -4.0D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.248016 1 Li s 102 -11.688788 6 Li s - 150 -6.773916 8 H s 43 6.549847 3 H s - 10 -4.664286 1 Li s 98 3.584981 6 Li s - 16 2.519203 1 Li py 131 -2.357090 7 Li s - 73 -2.182532 5 Li s 15 1.921919 1 Li px + 14 27.749978 1 Li s 102 -15.397943 6 Li s + 150 -6.776214 8 H s 43 6.250509 3 H s + 73 -6.204495 5 Li s 131 -6.076734 7 Li s + 10 -5.637092 1 Li s 15 3.426419 1 Li px + 17 3.425932 1 Li pz 16 3.088008 1 Li py - Vector 35 Occ=0.000000D+00 E=-6.595313D-03 - MO Center= 1.4D-01, 6.9D-01, 1.6D-01, r^2= 5.5D+01 + Vector 35 Occ=0.000000D+00 E=-6.815226D-03 + MO Center= 4.2D-01, 1.2D+00, 3.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.552276 6 Li s 131 -24.456213 7 Li s - 14 24.302426 1 Li s 73 -24.237083 5 Li s - 98 -6.731211 6 Li s 10 -5.869173 1 Li s - 104 4.692494 6 Li py 16 4.253433 1 Li py - 69 4.145207 5 Li s 127 4.103185 7 Li s + 102 27.980659 6 Li s 131 -23.391162 7 Li s + 73 -23.247777 5 Li s 14 18.921675 1 Li s + 98 -7.505671 6 Li s 10 -5.292087 1 Li s + 69 5.142430 5 Li s 127 4.969615 7 Li s + 104 4.764716 6 Li py 75 3.860212 5 Li py - Vector 36 Occ=0.000000D+00 E=-5.353833D-03 - MO Center= 4.2D-02, 1.9D-01, 4.3D-02, r^2= 4.6D+01 + Vector 36 Occ=0.000000D+00 E=-5.467174D-03 + MO Center= -1.3D-01, 2.8D-01, -1.2D-01, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.798022 6 Li pz 17 -3.740349 1 Li pz - 103 -3.728630 6 Li px 15 3.655201 1 Li px - 74 2.920424 5 Li px 134 -2.901766 7 Li pz - 132 -2.778666 7 Li px 76 2.754041 5 Li pz - 101 -1.411723 6 Li pz 99 1.374471 6 Li px + 103 -3.830441 6 Li px 105 3.848997 6 Li pz + 17 -3.655363 1 Li pz 15 3.595871 1 Li px + 74 2.893223 5 Li px 132 -2.844557 7 Li px + 134 -2.804833 7 Li pz 76 2.769404 5 Li pz + 101 -1.447826 6 Li pz 128 1.454003 7 Li px - Vector 37 Occ=0.000000D+00 E=-4.402196D-03 - MO Center= 3.2D-02, 2.1D+00, 3.7D-02, r^2= 3.5D+01 + Vector 37 Occ=0.000000D+00 E=-5.360433D-03 + MO Center= 1.6D-01, 1.9D+00, 2.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.417478 5 Li s 127 -7.408107 7 Li s - 131 3.933315 7 Li s 53 -3.865722 4 H s - 33 3.842456 2 H s 73 -3.859172 5 Li s - 71 -2.828666 5 Li py 129 2.802986 7 Li py - 130 2.190750 7 Li pz 70 -2.145786 5 Li px + 127 -7.181592 7 Li s 69 7.065056 5 Li s + 53 -3.671129 4 H s 33 3.584561 2 H s + 71 -2.726777 5 Li py 129 2.723080 7 Li py + 131 2.664398 7 Li s 130 2.324753 7 Li pz + 70 -2.239047 5 Li px 73 -2.233280 5 Li s - Vector 38 Occ=0.000000D+00 E=-9.770343D-04 - MO Center= -3.7D-02, -4.1D-02, -2.3D-02, r^2= 4.4D+01 + Vector 38 Occ=0.000000D+00 E=-6.859567D-04 + MO Center= -1.0D-02, -5.4D-01, -4.2D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.080482 7 Li s 69 5.034694 5 Li s - 33 -3.617492 2 H s 53 -3.595616 4 H s - 43 -2.131094 3 H s 150 -2.024082 8 H s - 130 -1.684792 7 Li pz 70 -1.636754 5 Li px - 72 1.632828 5 Li pz 128 1.621552 7 Li px + 33 4.367423 2 H s 53 4.349697 4 H s + 127 -3.924749 7 Li s 69 -3.883858 5 Li s + 150 2.111956 8 H s 43 2.089108 3 H s + 73 -1.905486 5 Li s 102 1.914343 6 Li s + 131 -1.906103 7 Li s 11 -1.637687 1 Li px - Vector 39 Occ=0.000000D+00 E= 6.129737D-04 - MO Center= -8.4D-03, -3.3D-01, -9.9D-03, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 3.591574D-04 + MO Center= -1.7D-02, -4.3D-01, -1.3D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.867357 1 Li s 102 -14.555448 6 Li s - 103 4.201688 6 Li px 105 4.151550 6 Li pz - 15 4.089180 1 Li px 16 -4.064019 1 Li py - 17 3.997531 1 Li pz 104 3.840155 6 Li py - 98 2.060680 6 Li s 12 1.969209 1 Li py + 14 13.054257 1 Li s 102 -12.993607 6 Li s + 16 -4.315657 1 Li py 104 4.040261 6 Li py + 103 4.007092 6 Li px 105 3.987742 6 Li pz + 15 3.894159 1 Li px 17 3.794646 1 Li pz + 12 2.091746 1 Li py 132 -2.003435 7 Li px - Vector 40 Occ=0.000000D+00 E= 1.369849D-02 - MO Center= 4.2D-02, -1.9D-01, 4.0D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.357573D-02 + MO Center= 5.6D-03, -9.0D-02, 6.4D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.811114 1 Li s 102 -97.078715 6 Li s - 10 17.891100 1 Li s 98 -16.546657 6 Li s - 15 12.211561 1 Li px 17 12.045070 1 Li pz - 103 11.452896 6 Li px 105 11.221530 6 Li pz - 104 -7.382795 6 Li py 16 7.258574 1 Li py + 14 100.584969 1 Li s 102 -99.969955 6 Li s + 10 17.713660 1 Li s 98 -17.385274 6 Li s + 15 12.078789 1 Li px 17 11.932512 1 Li pz + 103 11.751008 6 Li px 105 11.536785 6 Li pz + 104 -7.735145 6 Li py 16 6.946308 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.459266D-02 - MO Center= -5.4D-02, -2.0D+00, -6.6D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.544520D-02 + MO Center= -3.4D-02, -2.0D+00, -4.4D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 35.539393 6 Li s 73 -21.724294 5 Li s - 131 -21.733275 7 Li s 14 8.964238 1 Li s - 98 7.424447 6 Li s 69 -6.968962 5 Li s - 127 -6.984751 7 Li s 104 4.228603 6 Li py - 75 3.920151 5 Li py 100 3.883027 6 Li py + 102 23.010284 6 Li s 73 -19.229258 5 Li s + 131 -19.259524 7 Li s 14 16.449634 1 Li s + 69 -6.815915 5 Li s 127 -6.829784 7 Li s + 98 5.420247 6 Li s 10 4.202164 1 Li s + 100 3.545482 6 Li py 75 3.525299 5 Li py - Vector 42 Occ=0.000000D+00 E= 2.520282D-02 - MO Center= 6.0D-03, -3.7D-01, 5.0D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.497464D-02 + MO Center= 6.4D-03, -3.4D-01, 4.7D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.982150 6 Li pz 13 -0.970382 1 Li pz - 99 -0.962116 6 Li px 11 0.956861 1 Li px - 105 -0.922204 6 Li pz 17 0.907088 1 Li pz - 103 0.906972 6 Li px 15 -0.880608 1 Li px - 128 0.726047 7 Li px 72 -0.718554 5 Li pz + 101 0.974629 6 Li pz 13 -0.964277 1 Li pz + 99 -0.961713 6 Li px 11 0.947392 1 Li px + 105 -0.923657 6 Li pz 17 0.908413 1 Li pz + 103 0.911570 6 Li px 15 -0.902865 1 Li px + 128 0.724677 7 Li px 72 -0.709533 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.266228D-02 - MO Center= 3.2D-02, 7.5D-01, -1.2D-02, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 3.275217D-02 + MO Center= 1.6D-02, 1.2D+00, 4.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -20.467000 5 Li s 14 18.645998 1 Li s - 102 18.319145 6 Li s 131 -16.086663 7 Li s - 127 -8.338327 7 Li s 69 -7.339293 5 Li s - 98 5.444113 6 Li s 10 5.308873 1 Li s - 71 3.425349 5 Li py 104 3.284598 6 Li py + 73 18.132058 5 Li s 131 -17.284295 7 Li s + 33 -3.736624 2 H s 127 3.685992 7 Li s + 53 3.594215 4 H s 76 3.411823 5 Li pz + 69 -3.358926 5 Li s 74 -3.344677 5 Li px + 134 3.321681 7 Li pz 132 -3.277087 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.270882D-02 - MO Center= -9.6D-03, 1.2D+00, 3.8D-02, r^2= 3.2D+01 + Vector 44 Occ=0.000000D+00 E= 3.297583D-02 + MO Center= 7.9D-03, 8.1D-01, 1.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 19.589742 7 Li s 73 -14.946486 5 Li s - 69 4.912661 5 Li s 53 -3.993003 4 H s - 134 -3.545472 7 Li pz 132 3.497659 7 Li px - 33 3.311374 2 H s 76 -3.142136 5 Li pz - 74 3.068687 5 Li px 127 -2.936988 7 Li s + 14 19.001612 1 Li s 131 -19.026837 7 Li s + 102 18.577716 6 Li s 73 -18.201929 5 Li s + 69 -7.190506 5 Li s 127 -7.031107 7 Li s + 98 4.589401 6 Li s 10 4.551920 1 Li s + 104 3.288598 6 Li py 16 3.230827 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.747846D-02 - MO Center= -5.6D-03, -1.1D+00, -1.1D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.759923D-02 + MO Center= -1.0D-02, -9.7D-01, -1.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 38.588528 1 Li s 102 -38.560492 6 Li s - 98 -9.152167 6 Li s 10 9.100462 1 Li s - 15 4.260204 1 Li px 17 4.178009 1 Li pz - 103 4.168988 6 Li px 105 4.070334 6 Li pz - 11 3.190637 1 Li px 13 3.148038 1 Li pz + 14 38.470962 1 Li s 102 -38.368670 6 Li s + 10 9.092270 1 Li s 98 -9.085204 6 Li s + 15 4.196463 1 Li px 17 4.158266 1 Li pz + 103 4.104286 6 Li px 105 4.049660 6 Li pz + 11 3.212413 1 Li px 13 3.179849 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.295363D-02 - MO Center= 1.5D-02, 2.6D-01, 8.9D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.208050D-02 + MO Center= 1.7D-02, 3.5D-01, 5.3D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.760182 5 Li s 131 -27.791310 7 Li s - 33 -5.746922 2 H s 53 5.757906 4 H s - 75 -4.143957 5 Li py 133 4.112695 7 Li py - 134 3.213511 7 Li pz 74 -3.128457 5 Li px - 76 3.035125 5 Li pz 132 -2.999125 7 Li px + 73 26.480907 5 Li s 131 -26.604197 7 Li s + 33 -5.197706 2 H s 53 5.219524 4 H s + 75 -4.067560 5 Li py 133 4.052626 7 Li py + 127 -3.449292 7 Li s 69 3.410716 5 Li s + 134 2.970656 7 Li pz 74 -2.906202 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.530523D-02 - MO Center= 1.1D-02, 8.5D-01, 2.4D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.626543D-02 + MO Center= 4.1D-03, 7.4D-01, 2.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -5.270342 7 Li s 14 5.232616 1 Li s - 73 -5.227512 5 Li s 102 4.747634 6 Li s - 43 3.933090 3 H s 150 3.743343 8 H s - 98 -2.438202 6 Li s 10 -2.333285 1 Li s - 129 -1.826369 7 Li py 71 -1.813355 5 Li py + 131 -4.138570 7 Li s 73 -4.095211 5 Li s + 14 3.932200 1 Li s 102 3.588116 6 Li s + 98 -3.474520 6 Li s 10 -3.439344 1 Li s + 43 3.345407 3 H s 150 3.202821 8 H s + 69 2.849940 5 Li s 127 2.815993 7 Li s - Vector 48 Occ=0.000000D+00 E= 5.326616D-02 - MO Center= 1.1D-02, 3.2D-01, 1.1D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.303828D-02 + MO Center= 1.4D-02, 4.1D-01, 1.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.542725 5 Li s 127 11.544905 7 Li s - 102 -7.270578 6 Li s 14 -5.833304 1 Li s - 73 5.234610 5 Li s 131 5.233718 7 Li s - 43 -3.656797 3 H s 150 -3.512990 8 H s - 98 -3.129073 6 Li s 10 -2.530144 1 Li s + 69 11.889960 5 Li s 127 11.907904 7 Li s + 102 -6.726362 6 Li s 14 -5.735213 1 Li s + 73 4.936462 5 Li s 131 4.906300 7 Li s + 43 -4.353461 3 H s 150 -4.188583 8 H s + 98 -2.947721 6 Li s 10 -2.711893 1 Li s - Vector 49 Occ=0.000000D+00 E= 6.671743D-02 - MO Center= -1.6D-01, -1.9D+00, -1.7D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.774634D-02 + MO Center= -1.1D-01, -1.7D+00, -1.2D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -10.296478 7 Li s 73 10.231859 5 Li s - 69 -8.311164 5 Li s 127 8.312793 7 Li s - 33 3.308070 2 H s 53 -3.264979 4 H s - 13 -2.621365 1 Li pz 11 2.566597 1 Li px - 101 -2.379795 6 Li pz 99 2.338953 6 Li px + 73 11.979384 5 Li s 131 -12.032616 7 Li s + 69 -8.779330 5 Li s 127 8.811704 7 Li s + 33 3.435792 2 H s 53 -3.433453 4 H s + 13 -2.581774 1 Li pz 11 2.543765 1 Li px + 101 -2.414453 6 Li pz 99 2.385781 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.015890D-02 - MO Center= 1.3D-01, -1.7D-01, 9.2D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 6.996620D-02 + MO Center= 1.3D-01, -1.4D-01, 1.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.394663 6 Li pz 101 -2.324057 6 Li pz - 103 -2.298786 6 Li px 99 2.220990 6 Li px - 15 2.125795 1 Li px 17 -2.095829 1 Li pz - 11 -2.011360 1 Li px 13 1.958259 1 Li pz - 76 1.719450 5 Li pz 132 -1.720597 7 Li px + 105 -2.441065 6 Li pz 101 2.376949 6 Li pz + 15 -2.247910 1 Li px 103 2.223797 6 Li px + 11 2.148117 1 Li px 17 2.098485 1 Li pz + 99 -2.107560 6 Li px 13 -1.952265 1 Li pz + 76 -1.745874 5 Li pz 72 1.729184 5 Li pz - Vector 51 Occ=0.000000D+00 E= 7.044934D-02 - MO Center= -4.1D-02, -2.0D-01, -9.0D-03, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.045939D-02 + MO Center= -6.7D-02, -1.7D-01, 4.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.258595 1 Li s 102 -29.935808 6 Li s - 10 -22.087647 1 Li s 98 22.007108 6 Li s - 11 -3.659960 1 Li px 13 -3.658898 1 Li pz - 99 -3.635341 6 Li px 100 3.568998 6 Li py - 101 -3.512386 6 Li pz 12 -3.383068 1 Li py + 14 30.162248 1 Li s 102 -30.064448 6 Li s + 10 -22.190887 1 Li s 98 22.209635 6 Li s + 13 -3.749702 1 Li pz 99 -3.706105 6 Li px + 11 -3.656138 1 Li px 100 3.552061 6 Li py + 101 -3.485407 6 Li pz 12 -3.296639 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.557497D-02 - MO Center= 6.3D-03, -8.4D-01, -6.5D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.662541D-02 + MO Center= -5.8D-03, -1.0D+00, -1.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.089069 2 H s 53 8.111629 4 H s - 102 -6.005551 6 Li s 131 5.218966 7 Li s - 73 5.063292 5 Li s 14 -4.546166 1 Li s - 127 -1.990999 7 Li s 69 -1.931703 5 Li s - 67 1.724656 5 Li py 125 1.731141 7 Li py + 102 16.744953 6 Li s 14 16.399435 1 Li s + 73 -16.349718 5 Li s 131 -16.385049 7 Li s + 69 10.174619 5 Li s 127 10.196576 7 Li s + 98 -7.568089 6 Li s 10 -6.960366 1 Li s + 33 -4.995363 2 H s 53 -4.987243 4 H s - Vector 53 Occ=0.000000D+00 E= 7.813836D-02 - MO Center= -1.7D-03, -4.5D-01, -1.5D-02, r^2= 3.3D+01 + Vector 53 Occ=0.000000D+00 E= 7.811317D-02 + MO Center= -8.4D-03, -5.0D-03, -9.2D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.273213 6 Li s 73 -22.845833 5 Li s - 131 -22.552232 7 Li s 14 22.415281 1 Li s - 69 18.353475 5 Li s 127 18.300534 7 Li s - 98 -18.004183 6 Li s 10 -16.999292 1 Li s - 43 -6.792006 3 H s 150 -6.503995 8 H s + 102 17.746528 6 Li s 14 17.468193 1 Li s + 73 -17.527510 5 Li s 131 -17.542692 7 Li s + 98 -15.147444 6 Li s 10 -14.913700 1 Li s + 69 14.940286 5 Li s 127 14.940226 7 Li s + 43 -7.101584 3 H s 150 -6.827112 8 H s - Vector 54 Occ=0.000000D+00 E= 8.046390D-02 - MO Center= -1.9D-02, -1.1D+00, -2.7D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.071142D-02 + MO Center= -2.5D-02, -8.5D-01, -1.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.526090 1 Li s 102 -16.256374 6 Li s - 10 -10.062962 1 Li s 98 9.109921 6 Li s - 15 3.224754 1 Li px 103 3.165544 6 Li px - 17 3.099654 1 Li pz 105 3.060701 6 Li pz - 43 -3.000956 3 H s 11 -2.911281 1 Li px + 14 14.824704 1 Li s 102 -14.054353 6 Li s + 10 -8.154509 1 Li s 98 7.515359 6 Li s + 131 -7.023564 7 Li s 73 6.255696 5 Li s + 17 2.914622 1 Li pz 105 2.908442 6 Li pz + 11 -2.764828 1 Li px 99 -2.729336 6 Li px - Vector 55 Occ=0.000000D+00 E= 8.084314D-02 - MO Center= -6.0D-03, -4.4D-02, 1.2D-02, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 8.075532D-02 + MO Center= 4.2D-03, -3.1D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.695628 7 Li s 73 15.326836 5 Li s - 33 2.924570 2 H s 53 -2.815916 4 H s - 134 2.558638 7 Li pz 74 -2.526979 5 Li px - 132 -2.501846 7 Li px 76 2.436399 5 Li pz - 95 1.389824 6 Li px 97 -1.390801 6 Li pz + 73 11.657810 5 Li s 131 -11.136859 7 Li s + 14 -8.521643 1 Li s 102 7.996981 6 Li s + 10 4.772396 1 Li s 98 -4.299068 6 Li s + 53 -2.471078 4 H s 76 2.280823 5 Li pz + 33 2.246923 2 H s 134 2.252389 7 Li pz - Vector 56 Occ=0.000000D+00 E= 9.632656D-02 - MO Center= 5.3D-03, 7.3D-01, 4.7D-03, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.342716D-02 + MO Center= 5.7D-03, 6.0D-01, 1.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.624431 7 Li s 73 15.537925 5 Li s - 69 -7.790533 5 Li s 127 7.762958 7 Li s - 53 4.770693 4 H s 33 -4.728445 2 H s - 71 2.468650 5 Li py 129 -2.445971 7 Li py - 134 2.370432 7 Li pz 74 -2.306736 5 Li px + 73 17.180865 5 Li s 131 -17.266556 7 Li s + 127 7.307186 7 Li s 69 -7.260441 5 Li s + 53 4.692583 4 H s 33 -4.651331 2 H s + 134 2.644585 7 Li pz 74 -2.588615 5 Li px + 76 2.529755 5 Li pz 132 -2.511956 7 Li px - Vector 57 Occ=0.000000D+00 E= 1.017093D-01 - MO Center= -1.5D-03, 1.0D+00, 2.9D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.005266D-01 + MO Center= -1.1D-02, 1.0D+00, -2.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.093532 1 Li s 43 10.095003 3 H s - 102 -9.741517 6 Li s 150 -9.705302 8 H s - 149 2.594640 8 H s 42 -2.515309 3 H s - 98 2.399068 6 Li s 10 -1.757789 1 Li s - 15 1.660344 1 Li px 17 1.644547 1 Li pz + 14 13.878356 1 Li s 102 -13.596533 6 Li s + 43 10.128362 3 H s 150 -9.609139 8 H s + 149 2.560945 8 H s 42 -2.483421 3 H s + 98 2.428039 6 Li s 15 2.078697 1 Li px + 17 2.035967 1 Li pz 103 1.999609 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.074772D-01 - MO Center= 2.7D-02, 2.1D-03, 3.7D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.079314D-01 + MO Center= 3.3D-02, -9.0D-02, 3.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.740882 5 Li s 127 11.796706 7 Li s - 14 -8.956778 1 Li s 102 -8.505029 6 Li s - 73 8.378342 5 Li s 131 8.319462 7 Li s - 33 -5.761032 2 H s 53 -5.730833 4 H s - 150 -5.231192 8 H s 43 -5.088603 3 H s + 69 11.771976 5 Li s 127 11.807972 7 Li s + 102 -8.401521 6 Li s 14 -7.925109 1 Li s + 73 7.777142 5 Li s 131 7.771254 7 Li s + 33 -6.407712 2 H s 53 -6.399217 4 H s + 150 -5.779138 8 H s 43 -5.459822 3 H s - Vector 59 Occ=0.000000D+00 E= 1.303680D-01 - MO Center= -1.9D-02, -4.0D-01, -2.1D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.296824D-01 + MO Center= -1.6D-02, -3.9D-01, -1.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.832337 6 Li s 14 47.385547 1 Li s - 10 10.508392 1 Li s 98 -10.447177 6 Li s - 15 5.500485 1 Li px 17 5.424537 1 Li pz - 103 5.427943 6 Li px 105 5.315620 6 Li pz - 104 -3.838696 6 Li py 6 -3.774570 1 Li s + 102 -47.259386 6 Li s 14 46.978883 1 Li s + 10 10.745745 1 Li s 98 -10.718321 6 Li s + 15 5.425995 1 Li px 17 5.361779 1 Li pz + 103 5.333514 6 Li px 105 5.235578 6 Li pz + 6 -3.807921 1 Li s 94 3.802101 6 Li s - Vector 60 Occ=0.000000D+00 E= 1.450898D-01 - MO Center= 7.3D-03, 1.6D-02, 8.2D-03, r^2= 1.6D+01 + Vector 60 Occ=0.000000D+00 E= 1.466249D-01 + MO Center= 4.9D-03, 1.6D-01, 8.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.279145 1 Li s 73 -5.134480 5 Li s - 131 -5.102237 7 Li s 102 5.020236 6 Li s - 65 2.621578 5 Li s 123 2.621517 7 Li s - 96 -2.413824 6 Li py 8 -2.325150 1 Li py - 126 -2.330166 7 Li pz 68 2.302867 5 Li pz + 14 5.287924 1 Li s 73 -5.017860 5 Li s + 131 -5.034293 7 Li s 102 4.771616 6 Li s + 65 2.913242 5 Li s 123 2.923857 7 Li s + 126 -2.599811 7 Li pz 66 -2.546878 5 Li px + 68 2.545561 5 Li pz 124 2.517316 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.800172D-01 - MO Center= -3.5D-03, -6.9D-01, -7.8D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.820847D-01 + MO Center= -8.8D-03, -7.5D-01, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.226620 6 Li s 73 -8.300691 5 Li s - 131 -8.300349 7 Li s 14 7.912183 1 Li s - 69 -5.343364 5 Li s 127 -5.345721 7 Li s - 98 4.590133 6 Li s 10 4.223243 1 Li s - 100 2.540115 6 Li py 12 2.395476 1 Li py + 102 8.360486 6 Li s 14 7.878726 1 Li s + 73 -7.842144 5 Li s 131 -7.863775 7 Li s + 69 -5.763237 5 Li s 127 -5.773924 7 Li s + 98 4.821039 6 Li s 10 4.626574 1 Li s + 100 2.642025 6 Li py 12 2.522078 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.911196D-01 - MO Center= 8.6D-03, 5.3D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.911090D-01 + MO Center= 1.1D-02, 6.0D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.840140 5 Li dxy 145 -0.832116 7 Li dyz - 142 -0.817092 7 Li dxy 87 0.799951 5 Li dyz - 88 0.400312 5 Li dzz 141 -0.396443 7 Li dxx - 83 -0.363803 5 Li dxx 146 0.360056 7 Li dzz - 97 -0.297807 6 Li pz 95 0.295422 6 Li px + 84 0.834022 5 Li dxy 145 -0.822569 7 Li dyz + 142 -0.808950 7 Li dxy 87 0.791626 5 Li dyz + 88 0.423542 5 Li dzz 141 -0.419753 7 Li dxx + 83 -0.384885 5 Li dxx 146 0.381052 7 Li dzz + 97 -0.273885 6 Li pz 9 0.269091 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.105778D-01 - MO Center= -3.0D-02, -6.4D-01, -3.2D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.122466D-01 + MO Center= 2.1D-03, 3.6D-01, -3.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.709333 6 Li s 14 4.636344 1 Li s - 42 2.736540 3 H s 149 -2.702426 8 H s - 98 2.521810 6 Li s 10 -2.225613 1 Li s - 43 1.070271 3 H s 150 -1.059629 8 H s - 95 -0.857533 6 Li px 26 -0.849753 1 Li dxz + 73 3.655251 5 Li s 131 -3.669545 7 Li s + 53 3.069510 4 H s 33 -3.049719 2 H s + 86 -0.862755 5 Li dyy 144 0.863896 7 Li dyy + 67 0.779372 5 Li py 125 -0.771407 7 Li py + 65 -0.756567 5 Li s 123 0.751031 7 Li s - Vector 64 Occ=0.000000D+00 E= 2.121980D-01 - MO Center= -3.1D-03, 3.2D-01, -5.9D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.145277D-01 + MO Center= -3.7D-02, -6.3D-01, -3.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.860156 5 Li s 131 -3.871860 7 Li s - 53 3.341798 4 H s 33 -3.315246 2 H s - 86 -0.858722 5 Li dyy 144 0.859844 7 Li dyy - 65 -0.796546 5 Li s 67 0.798376 5 Li py - 123 0.794243 7 Li s 125 -0.782707 7 Li py + 102 -5.845736 6 Li s 14 5.789105 1 Li s + 42 2.746650 3 H s 149 -2.700772 8 H s + 98 2.425960 6 Li s 10 -2.112650 1 Li s + 43 1.180305 3 H s 150 -1.175044 8 H s + 95 -1.049882 6 Li px 97 -1.017304 6 Li pz - Vector 65 Occ=0.000000D+00 E= 2.180285D-01 - MO Center= -1.2D-02, -3.7D-01, -1.4D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.169591D-01 + MO Center= -8.6D-03, -3.7D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.644506 1 Li pz 28 0.640352 1 Li dyz - 7 0.628195 1 Li px 25 -0.627263 1 Li dxy - 97 0.614741 6 Li pz 95 -0.599098 6 Li px - 113 0.555972 6 Li dxy 116 -0.558032 6 Li dyz - 83 -0.497450 5 Li dxx 146 0.499267 7 Li dzz + 9 -0.662189 1 Li pz 7 0.653694 1 Li px + 28 0.639548 1 Li dyz 95 -0.639634 6 Li px + 97 0.641987 6 Li pz 25 -0.621689 1 Li dxy + 116 -0.574184 6 Li dyz 113 0.571253 6 Li dxy + 83 -0.483001 5 Li dxx 146 0.479558 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.332108D-01 - MO Center= 4.3D-03, -4.5D-01, 4.7D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.351922D-01 + MO Center= 2.0D-03, -4.1D-01, -1.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.192684 5 Li s 131 -7.213321 7 Li s - 33 -5.000754 2 H s 53 4.983978 4 H s - 32 -1.908137 2 H s 52 1.869713 4 H s - 69 -1.784523 5 Li s 127 1.761907 7 Li s - 123 1.545959 7 Li s 65 -1.533187 5 Li s + 73 6.509877 5 Li s 131 -6.521015 7 Li s + 33 -4.559364 2 H s 53 4.564968 4 H s + 52 1.710195 4 H s 32 -1.695418 2 H s + 127 1.539971 7 Li s 69 -1.527698 5 Li s + 65 -1.357519 5 Li s 123 1.357908 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.417370D-01 - MO Center= 2.6D-02, -2.7D-01, 2.5D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.422198D-01 + MO Center= 3.1D-02, -2.0D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 5.928967 6 Li s 10 5.859539 1 Li s - 32 -5.428723 2 H s 52 -5.441861 4 H s - 69 -4.426815 5 Li s 127 -4.440304 7 Li s - 125 -2.613927 7 Li py 67 -2.600821 5 Li py - 53 -2.432024 4 H s 33 -2.399218 2 H s + 10 4.989600 1 Li s 32 -5.006924 2 H s + 52 -4.991349 4 H s 98 4.974384 6 Li s + 69 -3.393753 5 Li s 127 -3.374471 7 Li s + 125 -2.573248 7 Li py 67 -2.554769 5 Li py + 33 -1.936673 2 H s 53 -1.927368 4 H s - Vector 68 Occ=0.000000D+00 E= 2.563521D-01 - MO Center= -2.1D-03, -1.2D-01, -6.4D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.540059D-01 + MO Center= -8.3D-03, -1.5D-01, -5.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.443173 5 Li s 131 -8.432394 7 Li s - 14 8.368577 1 Li s 102 8.393993 6 Li s - 69 3.871742 5 Li s 127 3.877278 7 Li s - 65 3.669396 5 Li s 123 3.666662 7 Li s - 126 -3.209796 7 Li pz 68 3.177828 5 Li pz + 14 8.706017 1 Li s 131 -8.660373 7 Li s + 73 -8.599298 5 Li s 102 8.346379 6 Li s + 69 6.119916 5 Li s 127 6.131847 7 Li s + 10 -4.691765 1 Li s 98 -4.682386 6 Li s + 65 4.067740 5 Li s 123 4.086193 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.672707D-01 - MO Center= -3.2D-02, -9.0D-01, -3.6D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.672082D-01 + MO Center= -1.4D-02, -8.6D-01, -1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.846967 1 Li s 102 -31.888661 6 Li s - 6 -8.101529 1 Li s 94 8.091096 6 Li s - 7 -6.199402 1 Li px 9 -6.113533 1 Li pz - 95 -6.131405 6 Li px 97 -6.026898 6 Li pz - 15 3.492986 1 Li px 17 3.447025 1 Li pz + 14 31.958569 1 Li s 102 -32.039501 6 Li s + 6 -8.044687 1 Li s 94 8.055516 6 Li s + 7 -6.190531 1 Li px 95 -6.138257 6 Li px + 9 -6.102901 1 Li pz 97 -6.022882 6 Li pz + 15 3.506294 1 Li px 17 3.464348 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.707820D-01 - MO Center= 5.1D-03, 9.2D-02, 2.5D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.709848D-01 + MO Center= -8.5D-03, 8.3D-02, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.779292 5 Li s 127 6.761353 7 Li s - 10 -3.142593 1 Li s 98 -2.897188 6 Li s - 43 -2.535130 3 H s 150 -2.429381 8 H s - 33 -2.249290 2 H s 53 -2.247596 4 H s - 102 -2.238555 6 Li s 52 -1.689132 4 H s + 69 6.595821 5 Li s 127 6.568380 7 Li s + 10 -2.851382 1 Li s 98 -2.720030 6 Li s + 43 -2.587362 3 H s 150 -2.461068 8 H s + 33 -2.327100 2 H s 53 -2.318271 4 H s + 102 -1.797615 6 Li s 14 -1.756154 1 Li s - Vector 71 Occ=0.000000D+00 E= 2.776603D-01 - MO Center= 8.8D-03, 8.0D-01, 1.6D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.742831D-01 + MO Center= 1.2D-02, 8.1D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.570357 5 Li s 131 -5.589505 7 Li s - 127 -4.182328 7 Li s 69 4.157144 5 Li s - 53 1.906463 4 H s 33 -1.893951 2 H s - 72 1.714121 5 Li pz 128 -1.697810 7 Li px - 130 1.685516 7 Li pz 70 -1.653240 5 Li px + 131 -5.571683 7 Li s 73 5.517884 5 Li s + 127 -4.423250 7 Li s 69 4.365742 5 Li s + 33 -1.759494 2 H s 53 1.765374 4 H s + 72 1.741962 5 Li pz 130 1.749718 7 Li pz + 128 -1.727776 7 Li px 70 -1.704846 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.852573D-01 - MO Center= 1.3D-03, -6.3D-01, -2.1D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.839057D-01 + MO Center= -7.9D-03, -5.9D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.068064 6 Li dxx 117 -1.066664 6 Li dzz - 24 1.055405 1 Li dxx 29 -1.053819 1 Li dzz - 70 -0.485176 5 Li px 130 0.470576 7 Li pz - 7 0.375004 1 Li px 9 -0.375907 1 Li pz - 95 -0.367810 6 Li px 88 -0.363466 5 Li dzz + 117 -1.062212 6 Li dzz 24 1.056624 1 Li dxx + 29 -1.056123 1 Li dzz 112 1.059918 6 Li dxx + 70 -0.432005 5 Li px 130 0.433833 7 Li pz + 9 -0.376462 1 Li pz 7 0.363791 1 Li px + 97 0.364149 6 Li pz 72 -0.356944 5 Li pz - Vector 73 Occ=0.000000D+00 E= 3.002454D-01 - MO Center= -5.8D-03, 4.1D-01, -4.5D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.996779D-01 + MO Center= -8.7D-03, 2.8D-01, -3.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.430766 1 Li s 73 -7.511594 5 Li s - 131 -7.500031 7 Li s 102 6.198782 6 Li s - 65 4.339996 5 Li s 123 4.338395 7 Li s - 96 -3.681541 6 Li py 8 -3.608189 1 Li py - 126 -3.365561 7 Li pz 66 -3.300443 5 Li px + 14 7.923211 1 Li s 131 -7.396683 7 Li s + 73 -7.341268 5 Li s 102 6.417392 6 Li s + 65 4.332131 5 Li s 123 4.351550 7 Li s + 96 -3.714959 6 Li py 8 -3.664614 1 Li py + 126 -3.562992 7 Li pz 66 -3.481453 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.110523D-01 - MO Center= 2.4D-02, 1.5D-01, 2.4D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.098468D-01 + MO Center= 1.9D-02, 1.9D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.713209 6 Li s 14 17.799062 1 Li s - 94 3.835278 6 Li s 6 -3.558822 1 Li s - 95 -3.238691 6 Li px 97 -3.182488 6 Li pz - 7 -3.112567 1 Li px 9 -3.061023 1 Li pz - 114 2.331085 6 Li dxz 26 -2.304860 1 Li dxz + 102 -19.212103 6 Li s 14 18.515533 1 Li s + 94 3.924053 6 Li s 6 -3.682685 1 Li s + 95 -3.337446 6 Li px 97 -3.281761 6 Li pz + 7 -3.229508 1 Li px 9 -3.181461 1 Li pz + 43 -2.553721 3 H s 150 2.420631 8 H s - Vector 75 Occ=0.000000D+00 E= 3.269224D-01 - MO Center= -2.6D-02, -2.0D-01, -2.8D-02, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.277330D-01 + MO Center= 2.9D-03, -1.4D-01, -6.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -13.902773 6 Li s 14 13.825925 1 Li s - 98 7.737012 6 Li s 10 -7.467403 1 Li s - 149 -2.954113 8 H s 42 2.797473 3 H s - 6 -2.353034 1 Li s 7 -2.148602 1 Li px - 95 -2.153342 6 Li px 9 -2.138225 1 Li pz + 73 11.673515 5 Li s 131 -11.699038 7 Li s + 97 -3.059452 6 Li pz 9 -3.021190 1 Li pz + 95 3.027472 6 Li px 7 2.988281 1 Li px + 67 2.557522 5 Li py 125 -2.545210 7 Li py + 126 -2.459071 7 Li pz 66 2.439189 5 Li px - Vector 76 Occ=0.000000D+00 E= 3.305296D-01 - MO Center= 3.3D-03, -2.0D-01, -1.6D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.285706D-01 + MO Center= -2.1D-02, -1.4D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.418202 5 Li s 131 -11.391457 7 Li s - 97 -2.990571 6 Li pz 95 2.964888 6 Li px - 9 -2.908694 1 Li pz 7 2.890153 1 Li px - 67 2.551995 5 Li py 125 -2.520337 7 Li py - 126 -2.354095 7 Li pz 68 -2.309160 5 Li pz + 14 12.885151 1 Li s 102 -12.931049 6 Li s + 98 7.785349 6 Li s 10 -7.630031 1 Li s + 149 -3.097176 8 H s 42 2.920876 3 H s + 6 -2.162218 1 Li s 9 -1.990996 1 Li pz + 7 -1.977515 1 Li px 94 1.953143 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.386249D-01 - MO Center= 2.0D-02, 2.6D-01, 2.4D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.429263D-01 + MO Center= 2.5D-02, 4.2D-01, 2.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.213703 5 Li s 127 5.211303 7 Li s - 43 -4.351855 3 H s 150 -4.093797 8 H s - 10 -3.861335 1 Li s 14 3.717161 1 Li s - 98 -3.128353 6 Li s 131 -3.086619 7 Li s - 73 -3.023724 5 Li s 102 2.534216 6 Li s + 127 5.604973 7 Li s 69 5.547788 5 Li s + 43 -5.062778 3 H s 150 -4.826278 8 H s + 10 -3.332957 1 Li s 14 2.648918 1 Li s + 32 2.649197 2 H s 52 2.661286 4 H s + 98 -2.559376 6 Li s 131 -2.206538 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.537137D-01 - MO Center= -1.7D-02, 8.0D-01, -1.1D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.568504D-01 + MO Center= -8.2D-03, 5.7D-01, -4.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -6.423757 7 Li s 73 6.385500 5 Li s - 32 -5.455036 2 H s 52 5.464695 4 H s - 67 3.711944 5 Li py 125 -3.720071 7 Li py - 65 -3.647872 5 Li s 123 3.649573 7 Li s - 69 -2.493295 5 Li s 127 2.494590 7 Li s + 131 -7.704563 7 Li s 73 7.647755 5 Li s + 32 -4.890265 2 H s 52 4.880177 4 H s + 65 -3.847877 5 Li s 123 3.851881 7 Li s + 125 -3.535381 7 Li py 67 3.514438 5 Li py + 69 -3.293844 5 Li s 127 3.239399 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.647685D-01 - MO Center= -3.2D-02, -2.9D-01, -7.2D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.650277D-01 + MO Center= 6.2D-02, 1.2D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.753685 7 Li s 73 7.639550 5 Li s - 69 -3.705730 5 Li s 127 3.685824 7 Li s - 65 -2.288800 5 Li s 123 2.271477 7 Li s - 68 -1.867562 5 Li pz 124 1.812333 7 Li px - 126 -1.746111 7 Li pz 66 1.725008 5 Li px + 131 -6.627228 7 Li s 73 6.163503 5 Li s + 69 -3.158156 5 Li s 127 2.990562 7 Li s + 68 -1.687709 5 Li pz 32 1.633760 2 H s + 52 -1.611379 4 H s 66 1.571853 5 Li px + 124 1.559992 7 Li px 65 -1.549372 5 Li s - Vector 80 Occ=0.000000D+00 E= 3.686498D-01 - MO Center= -5.0D-03, 5.9D-01, 3.1D-02, r^2= 9.0D+00 + Vector 80 Occ=0.000000D+00 E= 3.656752D-01 + MO Center= -5.8D-02, 7.7D-01, 8.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.654513 4 H s 32 2.630132 2 H s - 33 -2.437115 2 H s 53 -2.416857 4 H s - 98 1.390444 6 Li s 10 0.948833 1 Li s - 150 -0.946649 8 H s 149 0.871916 8 H s - 43 -0.814947 3 H s 42 0.771581 3 H s + 14 6.880229 1 Li s 73 -6.910554 5 Li s + 102 6.875205 6 Li s 131 -6.350853 7 Li s + 42 3.139124 3 H s 149 3.085418 8 H s + 125 -2.436405 7 Li py 67 -2.413546 5 Li py + 127 -2.094448 7 Li s 69 -1.829568 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.699891D-01 - MO Center= 1.1D-02, -2.8D-01, 1.1D-02, r^2= 1.4D+01 + Vector 81 Occ=0.000000D+00 E= 3.711614D-01 + MO Center= 1.6D-02, -5.7D-01, 3.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.903338 6 Li s 14 11.150401 1 Li s - 73 -11.145302 5 Li s 131 -11.119218 7 Li s - 42 3.681436 3 H s 149 3.487023 8 H s - 67 -3.327220 5 Li py 125 -3.334601 7 Li py - 98 -2.672090 6 Li s 94 -2.474025 6 Li s + 101 -1.303381 6 Li pz 9 -1.294844 1 Li pz + 7 1.285768 1 Li px 99 1.261022 6 Li px + 13 1.226602 1 Li pz 11 -1.212887 1 Li px + 97 1.213413 6 Li pz 95 -1.190869 6 Li px + 105 1.052214 6 Li pz 103 -1.032362 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.718580D-01 - MO Center= 6.0D-02, -6.2D-01, 5.1D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.781203D-01 + MO Center= 3.7D-03, -3.6D-01, 6.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.328865 6 Li pz 7 1.285905 1 Li px - 9 -1.280251 1 Li pz 99 1.272181 6 Li px - 73 1.227999 5 Li s 13 1.175749 1 Li pz - 11 -1.144921 1 Li px 95 -1.119938 6 Li px - 105 1.117876 6 Li pz 97 1.111141 6 Li pz + 102 9.437905 6 Li s 14 8.990704 1 Li s + 73 -8.815216 5 Li s 131 -8.803609 7 Li s + 98 -3.185080 6 Li s 10 -2.655982 1 Li s + 33 2.558402 2 H s 53 2.546677 4 H s + 94 -2.359436 6 Li s 67 -2.328566 5 Li py - Vector 83 Occ=0.000000D+00 E= 3.866008D-01 - MO Center= -2.0D-02, -3.7D-01, -2.2D-02, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.867892D-01 + MO Center= -1.8D-02, -3.1D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.185873 1 Li s 102 -12.995974 6 Li s - 15 2.100412 1 Li px 103 2.089021 6 Li px - 17 2.053510 1 Li pz 105 2.047930 6 Li pz - 12 1.825357 1 Li py 100 -1.750927 6 Li py - 8 -1.693933 1 Li py 96 1.699659 6 Li py + 14 13.269218 1 Li s 102 -13.159870 6 Li s + 15 2.109627 1 Li px 103 2.101463 6 Li px + 17 2.076878 1 Li pz 105 2.081446 6 Li pz + 12 1.821380 1 Li py 100 -1.773397 6 Li py + 8 -1.750201 1 Li py 96 1.731853 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.966699D-01 - MO Center= -9.1D-03, -4.8D-01, -1.9D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.995571D-01 + MO Center= -3.6D-02, -6.1D-01, -7.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.430847 4 H s 33 3.409710 2 H s - 6 2.476530 1 Li s 94 2.342974 6 Li s - 102 -2.347651 6 Li s 42 1.624700 3 H s - 10 1.608285 1 Li s 69 -1.578703 5 Li s - 127 -1.584923 7 Li s 73 1.563370 5 Li s + 33 4.061984 2 H s 53 4.005647 4 H s + 6 2.314367 1 Li s 127 -2.259651 7 Li s + 69 -2.216043 5 Li s 32 -2.200105 2 H s + 42 2.192700 3 H s 10 2.009565 1 Li s + 52 -1.871937 4 H s 94 1.877408 6 Li s - Vector 85 Occ=0.000000D+00 E= 4.019514D-01 - MO Center= -1.1D-02, -9.5D-01, -1.3D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.003592D-01 + MO Center= 4.2D-03, -4.9D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.448206 6 Li s 10 10.391667 1 Li s - 102 -2.954724 6 Li s 14 2.745811 1 Li s - 11 2.662414 1 Li px 13 2.636250 1 Li pz - 99 2.610600 6 Li px 101 2.578705 6 Li pz - 8 2.560169 1 Li py 96 -2.483530 6 Li py + 52 -7.632122 4 H s 32 7.508783 2 H s + 131 -2.773707 7 Li s 73 2.756681 5 Li s + 97 -2.432945 6 Li pz 7 2.403260 1 Li px + 9 -2.407717 1 Li pz 95 2.355053 6 Li px + 53 1.683161 4 H s 29 -1.488341 1 Li dzz - Vector 86 Occ=0.000000D+00 E= 4.039218D-01 - MO Center= -2.6D-02, -4.0D-01, -1.9D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.020226D-01 + MO Center= -7.6D-03, -8.9D-01, -4.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 7.406310 2 H s 52 -7.403381 4 H s - 9 -2.362291 1 Li pz 7 2.345039 1 Li px - 97 -2.349269 6 Li pz 95 2.331720 6 Li px - 131 -1.803117 7 Li s 73 1.790606 5 Li s - 33 -1.508956 2 H s 53 1.467627 4 H s + 98 -10.284655 6 Li s 10 10.077538 1 Li s + 102 -3.458248 6 Li s 14 3.283126 1 Li s + 11 2.646910 1 Li px 13 2.611108 1 Li pz + 8 2.550618 1 Li py 99 2.524967 6 Li px + 96 -2.487428 6 Li py 101 2.477282 6 Li pz - Vector 87 Occ=0.000000D+00 E= 4.196682D-01 - MO Center= 1.0D-02, 5.8D-01, 9.4D-03, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.183015D-01 + MO Center= 7.8D-03, 5.8D-01, -1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -1.770712 7 Li px 66 1.753031 5 Li px - 68 1.751368 5 Li pz 126 -1.726799 7 Li pz - 28 -1.335043 1 Li dyz 25 1.310411 1 Li dxy - 9 -1.270451 1 Li pz 7 1.254684 1 Li px - 116 1.204162 6 Li dyz 84 -1.184811 5 Li dxy + 124 -1.784229 7 Li px 68 1.773351 5 Li pz + 66 1.738681 5 Li px 126 -1.691829 7 Li pz + 28 -1.358609 1 Li dyz 25 1.336670 1 Li dxy + 9 -1.255601 1 Li pz 7 1.231072 1 Li px + 84 -1.218937 5 Li dxy 116 1.202160 6 Li dyz - Vector 88 Occ=0.000000D+00 E= 4.233105D-01 - MO Center= -1.3D-02, -1.3D-01, -1.5D-04, r^2= 9.8D+00 + Vector 88 Occ=0.000000D+00 E= 4.200027D-01 + MO Center= 7.9D-03, -1.2D-01, 5.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.560202 4 H s 33 3.542276 2 H s - 73 -2.682966 5 Li s 131 2.638664 7 Li s - 32 2.516468 2 H s 52 -2.490618 4 H s - 67 -2.298588 5 Li py 125 2.306513 7 Li py - 144 -1.881172 7 Li dyy 86 1.867702 5 Li dyy + 33 3.332154 2 H s 53 -3.332405 4 H s + 67 -2.228303 5 Li py 125 2.222439 7 Li py + 32 2.017015 2 H s 52 -2.014980 4 H s + 86 1.912589 5 Li dyy 144 -1.907447 7 Li dyy + 73 -1.810620 5 Li s 131 1.808662 7 Li s - Vector 89 Occ=0.000000D+00 E= 4.310227D-01 - MO Center= 2.3D-01, 3.4D-02, 2.2D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.291476D-01 + MO Center= 1.0D-01, 3.1D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.366080 8 H s 14 4.138229 1 Li s - 69 3.425838 5 Li s 127 3.428081 7 Li s - 98 -3.321501 6 Li s 42 -3.254295 3 H s - 102 -2.716927 6 Li s 150 -2.391148 8 H s - 66 -1.963398 5 Li px 126 -1.933409 7 Li pz + 69 10.719338 5 Li s 127 10.746074 7 Li s + 98 -6.672149 6 Li s 10 -6.547752 1 Li s + 43 -5.646872 3 H s 150 -5.622950 8 H s + 14 3.221662 1 Li s 131 -2.798182 7 Li s + 73 -2.780798 5 Li s 65 2.317710 5 Li s - Vector 90 Occ=0.000000D+00 E= 4.315774D-01 - MO Center= -2.0D-01, 3.3D-01, -2.0D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.306089D-01 + MO Center= -1.0D-01, 2.9D-02, -8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.788440 5 Li s 127 10.784931 7 Li s - 10 -7.097202 1 Li s 98 -6.469137 6 Li s - 43 -5.528715 3 H s 150 -4.872129 8 H s - 42 2.636232 3 H s 102 2.565893 6 Li s - 130 -2.412547 7 Li pz 70 -2.366386 5 Li px + 42 4.123167 3 H s 149 -4.040482 8 H s + 102 3.216515 6 Li s 14 -2.804194 1 Li s + 10 -1.952855 1 Li s 124 1.956187 7 Li px + 68 1.909783 5 Li pz 66 1.659679 5 Li px + 126 1.656033 7 Li pz 69 1.351815 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.494833D-01 - MO Center= -3.8D-02, -6.4D-01, -4.3D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.512751D-01 + MO Center= -2.9D-02, -6.0D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.332521 1 Li pz 97 3.290146 6 Li pz - 7 3.263987 1 Li px 95 -3.222480 6 Li px - 116 2.129651 6 Li dyz 25 2.078566 1 Li dxy - 28 -2.083161 1 Li dyz 113 -2.083415 6 Li dxy - 84 -1.642748 5 Li dxy 87 -1.640095 5 Li dyz + 9 -3.348767 1 Li pz 7 3.309693 1 Li px + 97 3.308576 6 Li pz 95 -3.264045 6 Li px + 116 2.159532 6 Li dyz 113 -2.108360 6 Li dxy + 28 -2.084812 1 Li dyz 25 2.059659 1 Li dxy + 142 1.669320 7 Li dxy 84 -1.651398 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.553674D-01 - MO Center= -1.9D-02, -2.0D-01, -2.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.561748D-01 + MO Center= -3.4D-03, 2.1D-02, -7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.857160 3 H s 149 2.614495 8 H s - 69 2.289343 5 Li s 127 2.290250 7 Li s - 10 -2.184808 1 Li s 98 -2.066265 6 Li s - 126 2.044182 7 Li pz 68 -2.013779 5 Li pz - 8 2.000245 1 Li py 66 1.968328 5 Li px + 42 3.467794 3 H s 149 3.233855 8 H s + 69 2.692109 5 Li s 127 2.683366 7 Li s + 10 -2.606125 1 Li s 98 -2.566649 6 Li s + 73 -2.261734 5 Li s 14 2.226750 1 Li s + 102 2.222945 6 Li s 131 -2.233233 7 Li s - Vector 93 Occ=0.000000D+00 E= 4.676630D-01 - MO Center= 2.2D-02, -3.2D-01, 2.4D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.681460D-01 + MO Center= 7.4D-03, -3.5D-01, 8.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.733535 5 Li s 131 -4.746584 7 Li s - 67 -3.162870 5 Li py 125 3.152550 7 Li py - 127 2.945923 7 Li s 69 -2.904123 5 Li s - 32 2.494220 2 H s 52 -2.499757 4 H s - 86 2.246298 5 Li dyy 144 -2.241102 7 Li dyy + 131 -4.552309 7 Li s 73 4.525319 5 Li s + 67 -2.980770 5 Li py 125 2.966789 7 Li py + 127 2.712240 7 Li s 69 -2.689707 5 Li s + 33 -2.111969 2 H s 53 2.122081 4 H s + 86 2.099848 5 Li dyy 144 -2.093471 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.759117D-01 - MO Center= -3.3D-02, -6.0D-01, -3.0D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.734415D-01 + MO Center= -2.2D-02, -4.6D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.543218 2 H s 52 4.537402 4 H s - 33 -3.869141 2 H s 53 -3.858747 4 H s - 10 3.282474 1 Li s 98 3.052266 6 Li s - 102 -2.774349 6 Li s 42 2.743571 3 H s - 14 -2.610341 1 Li s 73 2.612938 5 Li s + 32 4.219648 2 H s 52 4.215451 4 H s + 33 -3.880419 2 H s 53 -3.864503 4 H s + 42 3.502877 3 H s 149 3.343106 8 H s + 102 -2.603060 6 Li s 10 2.557833 1 Li s + 14 -2.442575 1 Li s 73 2.435814 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.870863D-01 - MO Center= 5.2D-03, -1.3D-01, 4.1D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.809518D-01 + MO Center= -2.4D-03, -1.9D-02, -1.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.246012 6 Li py 8 4.138288 1 Li py - 14 -3.595821 1 Li s 102 3.569358 6 Li s - 43 3.471542 3 H s 150 -3.239256 8 H s - 115 -2.520199 6 Li dyy 27 2.311465 1 Li dyy - 114 2.308574 6 Li dxz 98 2.193744 6 Li s + 8 3.942665 1 Li py 96 -3.955942 6 Li py + 43 3.752507 3 H s 150 -3.535568 8 H s + 14 -2.981553 1 Li s 102 2.918529 6 Li s + 98 2.552024 6 Li s 115 -2.422047 6 Li dyy + 27 2.270598 1 Li dyy 114 2.183544 6 Li dxz - Vector 96 Occ=0.000000D+00 E= 5.362737D-01 - MO Center= 4.3D-02, 3.3D-01, 4.4D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 5.388256D-01 + MO Center= 2.0D-01, 2.1D-01, 2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.884086 6 Li s 73 -5.347652 5 Li s - 131 -5.349838 7 Li s 14 4.811915 1 Li s - 96 -3.924857 6 Li py 67 -3.904881 5 Li py - 125 -3.872417 7 Li py 8 -3.663797 1 Li py - 126 -3.331878 7 Li pz 66 -3.262789 5 Li px + 94 4.866950 6 Li s 42 4.722635 3 H s + 95 -4.478422 6 Li px 97 -4.399956 6 Li pz + 150 4.081890 8 H s 149 -3.971230 8 H s + 102 -3.904685 6 Li s 6 -3.822902 1 Li s + 7 -2.999907 1 Li px 114 3.004823 6 Li dxz + + Vector 97 Occ=0.000000D+00 E= 5.400570D-01 + MO Center= -1.8D-01, 3.1D-01, -1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.534662 1 Li s 73 -5.113818 5 Li s + 131 -5.126180 7 Li s 102 4.668105 6 Li s + 96 -3.932695 6 Li py 68 3.664647 5 Li pz + 124 3.630648 7 Li px 43 -3.518123 3 H s + 67 -3.458961 5 Li py 125 -3.428629 7 Li py + + Vector 98 Occ=0.000000D+00 E= 6.038767D-01 + MO Center= -1.2D-02, -3.0D-01, -1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.603028 1 Li s 102 -23.225288 6 Li s + 7 -5.962795 1 Li px 9 -5.879819 1 Li pz + 95 -5.751859 6 Li px 97 -5.642890 6 Li pz + 6 -5.235164 1 Li s 94 5.187175 6 Li s + 98 -3.196699 6 Li s 10 3.148050 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.423960D-01 + MO Center= 5.7D-03, 4.4D-01, 8.8D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.475872 7 Li s 73 11.331188 5 Li s + 126 -3.966610 7 Li pz 66 3.839964 5 Li px + 68 -3.764396 5 Li pz 124 3.759264 7 Li px + 67 3.656169 5 Li py 125 -3.638651 7 Li py + 143 -2.692196 7 Li dxz 85 2.650283 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.556656D-01 + MO Center= 1.1D-02, 1.4D-01, 9.8D-03, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.538044 6 Li s 73 -7.196156 5 Li s + 14 7.048083 1 Li s 131 -7.038213 7 Li s + 65 4.261196 5 Li s 123 4.277370 7 Li s + 96 -3.162345 6 Li py 42 -3.075004 3 H s + 149 -3.038612 8 H s 8 -2.997372 1 Li py + + Vector 101 Occ=0.000000D+00 E= 8.263905D-01 + MO Center= 3.0D-02, 8.6D-01, 2.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.193219 4 H s 32 3.176340 2 H s + 67 -2.247902 5 Li py 125 2.236576 7 Li py + 73 -1.792769 5 Li s 131 1.784027 7 Li s + 86 1.648107 5 Li dyy 144 -1.636219 7 Li dyy + 145 -1.399474 7 Li dyz 84 1.368946 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.488378D-01 + MO Center= -1.3D-02, -7.4D-01, -2.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.493703 2 H s 52 -3.456803 4 H s + 69 0.968526 5 Li s 123 0.906491 7 Li s + 127 -0.905690 7 Li s 65 -0.897818 5 Li s + 24 0.816690 1 Li dxx 9 -0.808691 1 Li pz + 117 0.812264 6 Li dzz 97 -0.802464 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.566720D-01 + MO Center= 1.6D-03, 3.7D-02, 1.4D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.067368 6 Li s 6 2.900801 1 Li s + 42 2.676325 3 H s 127 -2.603845 7 Li s + 149 2.614613 8 H s 69 -2.571048 5 Li s + 102 2.331856 6 Li s 126 1.818080 7 Li pz + 66 1.764912 5 Li px 68 -1.766875 5 Li pz + + Vector 104 Occ=0.000000D+00 E= 8.583533D-01 + MO Center= -2.1D-01, -6.9D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.753941 6 Li s 10 -2.491647 1 Li s + 14 1.882752 1 Li s 102 -1.700906 6 Li s + 6 1.632017 1 Li s 43 1.409881 3 H s + 150 -1.323420 8 H s 94 -1.293252 6 Li s + 27 -1.123986 1 Li dyy 115 1.120529 6 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.588124D-01 + MO Center= 1.9D-01, -1.7D-01, -2.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -1.092364 6 Li px 97 1.093013 6 Li pz + 9 -1.049514 1 Li pz 7 1.017379 1 Li px + 29 -0.907986 1 Li dzz 112 0.842505 6 Li dxx + 117 -0.798663 6 Li dzz 24 0.754223 1 Li dxx + 113 -0.680847 6 Li dxy 124 -0.668597 7 Li px + + Vector 106 Occ=0.000000D+00 E= 9.117900D-01 + MO Center= 9.4D-03, 4.8D-01, 1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.712041 1 Li dxx 29 -0.713044 1 Li dzz + 9 -0.705577 1 Li pz 7 0.695684 1 Li px + 112 0.692039 6 Li dxx 117 -0.691285 6 Li dzz + 97 0.655615 6 Li pz 95 -0.644814 6 Li px + 49 0.611281 3 H pz 156 -0.608560 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.504221D-01 + MO Center= 1.9D-02, 8.9D-01, 2.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.772399 6 Li s 73 -2.611406 5 Li s + 131 -2.615921 7 Li s 14 2.500512 1 Li s + 43 -1.892879 3 H s 150 -1.814305 8 H s + 69 1.239691 5 Li s 127 1.245415 7 Li s + 149 1.231624 8 H s 42 1.044930 3 H s + + Vector 108 Occ=0.000000D+00 E= 9.671426D-01 + MO Center= -1.4D-03, -1.5D-01, -8.2D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.112407 2 H s 52 -4.118834 4 H s + 65 1.903734 5 Li s 123 -1.893509 7 Li s + 33 -1.577160 2 H s 53 1.571765 4 H s + 85 -1.216982 5 Li dxz 143 1.211205 7 Li dxz + 67 -1.163226 5 Li py 125 1.140411 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.792658D-01 + MO Center= -9.9D-03, -5.0D-01, -9.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.720002 1 Li s 94 2.643983 6 Li s + 69 -2.247588 5 Li s 127 -2.253562 7 Li s + 53 1.502908 4 H s 33 1.482470 2 H s + 115 -1.118054 6 Li dyy 27 -1.068196 1 Li dyy + 52 -0.857128 4 H s 123 -0.856315 7 Li s + + Vector 110 Occ=0.000000D+00 E= 1.020221D+00 + MO Center= 2.2D-02, 1.1D+00, 2.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.659187 1 Li s 102 -14.686540 6 Li s + 42 3.202599 3 H s 149 -3.080949 8 H s + 7 -2.282008 1 Li px 9 -2.253282 1 Li pz + 95 -2.209991 6 Li px 97 -2.163085 6 Li pz + 96 2.101210 6 Li py 8 -1.872407 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.082273D+00 + MO Center= 3.9D-04, 2.5D-02, 4.9D-04, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.500661 5 Li s 123 4.500564 7 Li s + 32 -3.294249 2 H s 52 -3.290000 4 H s + 149 -1.839441 8 H s 42 -1.811173 3 H s + 69 -1.654052 5 Li s 127 -1.662237 7 Li s + 10 1.446610 1 Li s 98 1.425437 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.089031D+00 + MO Center= -1.2D-02, -7.5D-01, -1.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.908724 2 H s 52 1.908670 4 H s + 69 1.202903 5 Li s 127 1.206904 7 Li s + 149 1.191431 8 H s 42 1.164103 3 H s + 108 -1.139258 6 Li dxz 20 -1.131075 1 Li dxz + 14 -0.979235 1 Li s 126 0.945584 7 Li pz + + Vector 113 Occ=0.000000D+00 E= 1.151139D+00 + MO Center= -1.0D-02, 2.3D-01, 1.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.925197 6 Li s 14 6.830472 1 Li s + 6 2.780164 1 Li s 94 -2.623180 6 Li s + 10 2.227546 1 Li s 98 -2.098921 6 Li s + 41 1.606207 3 H s 148 -1.593038 8 H s + 27 -1.355867 1 Li dyy 115 1.329954 6 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.156472D+00 + MO Center= 1.2D-02, -3.8D-01, -2.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.716871 1 Li dyz 19 0.701759 1 Li dxy + 110 0.702677 6 Li dyz 107 -0.693630 6 Li dxy + 81 0.585358 5 Li dyz 78 0.579711 5 Li dxy + 136 -0.578010 7 Li dxy 139 -0.547254 7 Li dyz + 116 -0.519558 6 Li dyz 28 0.510365 1 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.170583D+00 + MO Center= 3.6D-02, 1.3D-02, 2.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.812806 6 Li s 6 3.781844 1 Li s + 14 -3.271416 1 Li s 73 2.953204 5 Li s + 131 2.901369 7 Li s 98 2.676799 6 Li s + 102 -2.636063 6 Li s 10 2.388148 1 Li s + 69 -1.538962 5 Li s 127 -1.480737 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.178734D+00 + MO Center= -2.0D-02, 2.9D-02, -1.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.903006 7 Li s 65 4.858827 5 Li s + 127 -2.391886 7 Li s 69 2.355823 5 Li s + 131 2.168901 7 Li s 73 -2.094928 5 Li s + 141 1.442885 7 Li dxx 88 -1.431705 5 Li dzz + 83 -1.413354 5 Li dxx 146 1.413092 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.179950D+00 + MO Center= -1.2D-02, 7.5D-01, -1.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.386770 6 Li s 148 -1.780802 8 H s + 14 -1.754975 1 Li s 41 1.743411 3 H s + 10 -1.615840 1 Li s 150 -1.263718 8 H s + 43 1.256771 3 H s 98 1.258037 6 Li s + 42 0.943327 3 H s 47 0.835873 3 H px + + Vector 118 Occ=0.000000D+00 E= 1.212859D+00 + MO Center= 2.4D-03, 3.8D-01, 4.2D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.692515 7 Li s 73 -1.675978 5 Li s + 53 1.545533 4 H s 33 -1.532756 2 H s + 126 1.440083 7 Li pz 66 -1.406711 5 Li px + 68 1.404264 5 Li pz 124 -1.388801 7 Li px + 143 1.253132 7 Li dxz 85 -1.240450 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.218827D+00 + MO Center= 6.7D-03, -2.0D-01, 8.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.109309 6 Li dyz 97 1.081071 6 Li pz + 113 -1.078972 6 Li dxy 7 1.054772 1 Li px + 9 -1.055051 1 Li pz 95 -1.052586 6 Li px + 25 1.040291 1 Li dxy 28 -1.037636 1 Li dyz + 142 0.872078 7 Li dxy 87 -0.857983 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.238730D+00 + MO Center= -1.1D-02, -9.7D-01, -1.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.842581 6 Li s 14 4.775247 1 Li s + 94 3.911949 6 Li s 6 -3.854503 1 Li s + 10 -3.219786 1 Li s 98 3.222899 6 Li s + 96 1.596074 6 Li py 8 -1.474798 1 Li py + 7 -1.403923 1 Li px 113 -1.406048 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.249031D+00 + MO Center= 1.6D-02, 7.3D-01, 1.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.741594 5 Li s 127 5.747871 7 Li s + 43 -3.384102 3 H s 98 -3.318116 6 Li s + 65 3.281434 5 Li s 123 3.285759 7 Li s + 150 -3.275440 8 H s 10 -3.259142 1 Li s + 14 2.436674 1 Li s 73 -2.381692 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.304636D+00 + MO Center= -7.9D-02, -4.3D-01, -6.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.899653 6 Li s 14 3.633493 1 Li s + 6 -1.917751 1 Li s 94 1.882436 6 Li s + 8 -1.059211 1 Li py 96 1.058976 6 Li py + 98 0.836495 6 Li s 7 -0.767185 1 Li px + 9 -0.767142 1 Li pz 10 -0.753589 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.307479D+00 + MO Center= 5.4D-02, -4.3D-01, 5.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.732321 2 H s 53 2.729292 4 H s + 32 -2.154629 2 H s 52 -2.154068 4 H s + 14 1.961974 1 Li s 131 -1.550942 7 Li s + 73 -1.538078 5 Li s 102 1.107021 6 Li s + 10 -0.981108 1 Li s 94 0.975320 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.320791D+00 + MO Center= 2.7D-02, -2.8D-01, 9.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.566271 1 Li dxx 23 -0.555878 1 Li dzz + 111 -0.557672 6 Li dzz 106 0.552175 6 Li dxx + 77 0.429882 5 Li dxx 140 -0.420638 7 Li dzz + 82 -0.411642 5 Li dzz 135 0.409447 7 Li dxx + 57 0.395869 4 H px 156 -0.397809 8 H pz + + Vector 125 Occ=0.000000D+00 E= 1.326758D+00 + MO Center= -2.0D-02, 2.8D-03, -2.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.292574 5 Li s 123 -1.282193 7 Li s + 69 -0.873802 5 Li s 127 0.876134 7 Li s + 79 -0.827269 5 Li dxz 137 0.827722 7 Li dxz + 33 -0.764821 2 H s 53 0.750641 4 H s + 22 -0.640219 1 Li dyz 19 0.628866 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.354531D+00 + MO Center= -9.9D-03, 6.3D-02, 1.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.616278 7 Li s 65 -1.607886 5 Li s + 94 1.584831 6 Li s 14 -1.515807 1 Li s + 6 1.489079 1 Li s 131 1.385226 7 Li s + 73 1.371801 5 Li s 102 -1.290408 6 Li s + 52 -0.894053 4 H s 32 -0.888520 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.362727D+00 + MO Center= -1.6D-02, -1.1D+00, -2.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.752448 1 Li s 94 -6.696944 6 Li s + 115 2.303031 6 Li dyy 27 -2.274434 1 Li dyy + 98 -1.900770 6 Li s 10 1.846445 1 Li s + 114 -1.660213 6 Li dxz 26 1.618204 1 Li dxz + 29 -1.419114 1 Li dzz 24 -1.392779 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.374931D+00 + MO Center= 1.4D-02, 4.7D-01, 2.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.565795 3 H pz 47 0.558949 3 H px + 156 0.561244 8 H pz 154 -0.549994 8 H px + 135 -0.487600 7 Li dxx 82 0.482835 5 Li dzz + 78 0.461906 5 Li dxy 139 -0.461709 7 Li dyz + 77 -0.455086 5 Li dxx 140 0.452304 7 Li dzz + + Vector 129 Occ=0.000000D+00 E= 1.448330D+00 + MO Center= -1.7D-02, -7.4D-01, -2.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.291348 7 Li s 73 4.241601 5 Li s + 123 -2.669938 7 Li s 65 2.615095 5 Li s + 33 -1.427895 2 H s 53 1.427297 4 H s + 144 1.434205 7 Li dyy 86 -1.413183 5 Li dyy + 146 1.370987 7 Li dzz 83 -1.327806 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457309D+00 + MO Center= -1.2D-02, -2.9D-01, -1.5D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.135176 6 Li s 6 3.094320 1 Li s + 69 -2.345833 5 Li s 127 -2.331837 7 Li s + 65 2.212676 5 Li s 123 2.140130 7 Li s + 14 -1.939358 1 Li s 73 1.930630 5 Li s + 98 1.914267 6 Li s 102 -1.918593 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.494262D+00 + MO Center= 6.0D-03, 6.3D-01, 1.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.657343 5 Li s 131 -1.647400 7 Li s + 139 -0.823719 7 Li dyz 78 0.795379 5 Li dxy + 81 -0.773924 5 Li dyz 136 0.774223 7 Li dxy + 65 0.556514 5 Li s 79 0.546880 5 Li dxz + 123 -0.540064 7 Li s 137 -0.539883 7 Li dxz + + Vector 132 Occ=0.000000D+00 E= 1.552946D+00 + MO Center= 3.7D-02, 1.1D+00, 4.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.350202 3 H s 148 -5.351088 8 H s + 47 2.620539 3 H px 154 2.633602 8 H px + 156 2.589036 8 H pz 49 2.576028 3 H pz + 43 -2.387642 3 H s 150 2.301737 8 H s + 102 2.251457 6 Li s 14 -2.184493 1 Li s + + Vector 133 Occ=0.000000D+00 E= 1.597330D+00 + MO Center= -4.0D-03, 1.2D-01, -7.3D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.930469 5 Li s 123 12.902206 7 Li s + 6 11.758430 1 Li s 94 11.613010 6 Li s + 86 -4.770131 5 Li dyy 144 -4.760632 7 Li dyy + 88 -4.614515 5 Li dzz 83 -4.586749 5 Li dxx + 141 -4.593765 7 Li dxx 146 -4.589202 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.645566D+00 + MO Center= 1.6D-02, 8.3D-01, 1.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.801410 5 Li s 123 -16.766063 7 Li s + 86 -6.615086 5 Li dyy 144 6.592650 7 Li dyy + 83 -6.329144 5 Li dxx 88 -6.310803 5 Li dzz + 146 6.331659 7 Li dzz 141 6.284585 7 Li dxx + 61 -3.128223 5 Li s 119 3.120598 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.700381D+00 + MO Center= -1.4D-02, -4.4D-01, -5.4D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.870125 1 Li s 94 13.866570 6 Li s + 123 -9.099409 7 Li s 65 -9.005407 5 Li s + 115 -5.739677 6 Li dyy 27 -5.669880 1 Li dyy + 24 -5.432066 1 Li dxx 29 -5.437057 1 Li dzz + 112 -5.399089 6 Li dxx 117 -5.395608 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.727878D+00 + MO Center= -1.7D-02, -1.1D+00, -2.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.982979 1 Li s 102 -15.001938 6 Li s + 94 -13.822173 6 Li s 6 13.745043 1 Li s + 24 -6.533875 1 Li dxx 29 -6.512706 1 Li dzz + 112 6.542952 6 Li dxx 117 6.516363 6 Li dzz + 115 6.008788 6 Li dyy 27 -5.937975 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.424813D+00 + MO Center= -8.9D-03, -6.8D-01, -2.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.480944 4 H s 32 2.465098 2 H s + 31 -2.005125 2 H s 51 -2.014757 4 H s + 102 -1.980407 6 Li s 131 1.934591 7 Li s + 14 -1.910151 1 Li s 73 1.918335 5 Li s + 33 -1.587259 2 H s 53 -1.593182 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.471073D+00 + MO Center= -2.1D-02, -8.4D-01, -1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.961375 2 H s 52 -2.951588 4 H s + 31 -2.091659 2 H s 51 2.081585 4 H s + 73 1.989729 5 Li s 131 -1.986193 7 Li s + 33 -1.359517 2 H s 53 1.350051 4 H s + 30 1.165564 2 H s 50 -1.159847 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.597613D+00 + MO Center= 4.9D-02, 1.3D+00, 5.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.151195 8 H s 42 1.945090 3 H s + 148 -1.611291 8 H s 69 1.309253 5 Li s + 127 1.311080 7 Li s 6 -1.259468 1 Li s + 41 -1.229627 3 H s 150 -1.123001 8 H s + 147 1.102116 8 H s 102 -1.018319 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.631163D+00 + MO Center= 1.9D-02, 1.5D+00, 2.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.128527 3 H s 148 -3.984220 8 H s + 42 -2.696784 3 H s 149 2.460289 8 H s + 14 2.040256 1 Li s 102 -1.895774 6 Li s + 94 1.875378 6 Li s 6 -1.687470 1 Li s + 43 1.670014 3 H s 150 -1.571525 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.473893D+00 + MO Center= -1.4D-02, -9.0D-01, -2.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.954915 6 Li s 14 1.932951 1 Li s + 6 -1.522830 1 Li s 94 1.513538 6 Li s + 98 -1.133416 6 Li s 10 1.116327 1 Li s + 34 0.655767 2 H px 54 0.657073 4 H px + 56 0.647635 4 H pz 36 0.644177 2 H pz + + Vector 142 Occ=0.000000D+00 E= 3.490810D+00 + MO Center= -2.2D-02, -9.1D-01, -1.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666665 2 H px 54 -0.657578 4 H px + 56 -0.653760 4 H pz 36 0.648880 2 H pz + 97 0.630940 6 Li pz 9 -0.620166 1 Li pz + 95 -0.622262 6 Li px 7 0.608370 1 Li px + 37 -0.587819 2 H px 57 0.579273 4 H px + + Vector 143 Occ=0.000000D+00 E= 3.511086D+00 + MO Center= -1.9D-02, -9.3D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.204860 5 Li s 123 -1.208144 7 Li s + 73 -0.987718 5 Li s 131 0.991773 7 Li s + 35 -0.786284 2 H py 55 0.789893 4 H py + 38 0.747127 2 H py 58 -0.750342 4 H py + 67 -0.565502 5 Li py 125 0.564173 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.532448D+00 + MO Center= -1.7D-02, -9.1D-01, -2.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.148538 5 Li s 123 1.146243 7 Li s + 69 -0.995068 5 Li s 127 -0.997039 7 Li s + 10 0.877400 1 Li s 55 0.870978 4 H py + 35 0.866232 2 H py 98 0.867291 6 Li s + 58 -0.829244 4 H py 38 -0.824911 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.590063D+00 + MO Center= -9.7D-03, -8.7D-01, -2.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.793319 4 H s 32 1.774140 2 H s + 65 1.416174 5 Li s 123 -1.419418 7 Li s + 56 0.574111 4 H pz 34 -0.557582 2 H px + 53 0.557599 4 H s 33 -0.553867 2 H s + 36 0.542009 2 H pz 54 -0.543431 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.611942D+00 + MO Center= 1.4D-02, 8.4D-01, 3.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.998429 5 Li s 127 2.001984 7 Li s + 14 1.864628 1 Li s 73 -1.787224 5 Li s + 131 -1.791562 7 Li s 102 1.710575 6 Li s + 43 -1.353336 3 H s 150 -1.278809 8 H s + 32 1.189473 2 H s 6 -1.174089 1 Li s + + Vector 147 Occ=0.000000D+00 E= 3.706310D+00 + MO Center= 1.0D-03, -4.3D-02, 1.7D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.492221 2 H s 52 1.492771 4 H s + 33 -0.737703 2 H s 41 0.735135 3 H s + 53 -0.737362 4 H s 148 0.732763 8 H s + 94 -0.717088 6 Li s 6 -0.702280 1 Li s + 149 -0.606078 8 H s 42 -0.602006 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.141706D+00 + MO Center= 4.7D-02, 1.5D+00, 4.9D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.796030 5 Li s 123 -1.780610 7 Li s + 153 -0.641418 8 H pz 151 0.629929 8 H px + 46 -0.621435 3 H pz 44 0.611442 3 H px + 156 0.532062 8 H pz 154 -0.522148 8 H px + 49 0.515919 3 H pz 131 0.515027 7 Li s + + Vector 149 Occ=0.000000D+00 E= 4.171751D+00 + MO Center= 2.5D-02, 1.2D+00, 3.3D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.682934 3 H s 149 1.663258 8 H s + 6 1.341301 1 Li s 94 1.246178 6 Li s + 32 1.152729 2 H s 52 1.149045 4 H s + 123 -1.115349 7 Li s 65 -1.101819 5 Li s + 127 1.095659 7 Li s 69 1.090019 5 Li s + + Vector 150 Occ=0.000000D+00 E= 4.196656D+00 + MO Center= 3.9D-02, 1.5D+00, 4.6D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.306674 6 Li s 14 4.226084 1 Li s + 94 1.276319 6 Li s 6 -1.151662 1 Li s + 42 0.981963 3 H s 149 -0.973542 8 H s + 152 -0.934772 8 H py 45 0.925117 3 H py + 48 -0.863813 3 H py 155 0.851270 8 H py + + Vector 151 Occ=0.000000D+00 E= 4.204961D+00 + MO Center= 2.8D-02, 1.5D+00, 3.6D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.677811 3 H pz 44 0.667183 3 H px + 153 0.658283 8 H pz 49 0.646611 3 H pz + 151 -0.647494 8 H px 47 -0.633712 3 H px + 156 -0.626239 8 H pz 154 0.618759 8 H px + 124 0.151712 7 Li px 68 -0.150832 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.306463D+00 + MO Center= 1.5D-02, 1.3D-01, 1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.323582 5 Li s 123 2.327873 7 Li s + 94 -1.406589 6 Li s 6 -1.299302 1 Li s + 60 -0.802950 5 Li s 118 -0.804185 7 Li s + 89 0.745090 6 Li s 1 0.716339 1 Li s + 90 -0.699148 6 Li s 61 0.686108 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.339103D+00 + MO Center= -3.9D-02, -1.2D+00, -4.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.410758 1 Li s 94 -3.372315 6 Li s + 14 -2.186658 1 Li s 102 2.168193 6 Li s + 1 -1.177094 1 Li s 89 1.155129 6 Li s + 98 1.088873 6 Li s 10 -1.071336 1 Li s + 2 1.063213 1 Li s 90 -1.043084 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.358265D+00 + MO Center= 1.8D-02, 9.5D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.574174 5 Li s 123 -2.570776 7 Li s + 60 -1.104860 5 Li s 118 1.104146 7 Li s + 61 0.994658 5 Li s 119 -0.994490 7 Li s + 82 -0.654650 5 Li dzz 77 -0.649076 5 Li dxx + 80 -0.651607 5 Li dyy 135 0.651067 7 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.402194D+00 + MO Center= -1.9D-03, -3.0D-01, -7.2D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.346492 1 Li s 94 2.340031 6 Li s + 65 2.090040 5 Li s 123 2.099092 7 Li s + 89 -0.870557 6 Li s 1 -0.860857 1 Li s + 60 -0.736358 5 Li s 118 -0.738122 7 Li s + 90 0.704111 6 Li s 2 0.693055 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.600163D+00 + MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.652570 6 Li s 14 1.614385 1 Li s + 41 -1.613054 3 H s 148 1.614887 8 H s + 42 -1.295424 3 H s 149 1.299837 8 H s + 47 -1.051546 3 H px 154 -1.054472 8 H px + 49 -1.033493 3 H pz 156 -1.036872 8 H pz alpha - beta orbital overlaps @@ -19813,82 +32421,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.997 0.997 0.998 0.998 0.999 0.999 1.000 0.959 0.792 0.991 + overlap 0.997 0.997 1.000 1.000 0.999 0.999 1.000 0.953 0.926 0.990 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.848 0.921 0.985 0.920 0.943 0.981 0.925 0.983 0.714 0.969 + overlap 0.981 0.922 0.985 0.934 0.941 0.978 0.921 0.985 0.748 0.976 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 21 23 22 25 27 26 28 29 34 - overlap 0.738 0.672 0.951 0.993 0.905 0.838 0.945 0.976 0.948 0.849 + beta 21 24 23 22 25 27 26 28 29 34 + overlap 0.738 0.814 0.961 0.993 0.916 0.890 0.944 0.981 0.948 0.834 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 31 36 39 33 37 35 38 40 - overlap 0.908 0.902 0.888 0.904 0.899 0.991 0.913 0.943 0.909 0.877 + beta 30 32 31 36 39 37 33 35 38 40 + overlap 0.889 0.918 0.875 0.903 0.907 0.727 0.838 0.933 0.920 0.873 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 44 45 43 47 46 48 51 50 - overlap 0.941 0.987 0.975 0.897 0.934 0.924 0.988 0.929 0.859 0.978 + beta 41 42 43 45 44 46 47 48 51 50 + overlap 0.954 0.987 0.980 0.893 0.948 0.983 0.912 0.919 0.839 0.983 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.956 0.702 0.992 0.987 0.823 0.969 0.989 0.991 0.976 0.985 + beta 57 49 53 52 57 55 56 58 59 60 + overlap 0.557 0.958 0.905 0.915 0.706 0.834 0.981 0.991 0.981 0.989 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.994 0.990 0.992 0.991 0.997 0.981 0.925 0.992 0.933 + beta 61 62 64 65 63 66 67 68 69 70 + overlap 0.996 0.993 0.988 0.991 0.992 0.996 0.973 0.962 0.994 0.980 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 77 76 78 79 82 - overlap 0.991 0.995 0.977 0.934 0.947 0.994 0.994 0.991 0.985 0.970 + beta 71 72 73 74 76 77 75 78 79 81 + overlap 0.991 0.996 0.970 0.957 0.977 0.995 0.997 0.988 0.959 0.959 alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 83 81 84 85 87 86 89 88 90 - overlap 0.898 0.940 0.892 0.975 0.906 0.912 0.917 0.915 0.991 0.960 + beta 80 83 82 86 84 85 87 90 88 89 + overlap 0.986 0.960 0.986 0.884 0.942 0.995 0.981 0.927 0.985 0.977 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 95 93 94 97 96 98 99 100 - overlap 0.972 0.980 0.877 0.996 0.986 0.817 0.987 0.919 0.998 0.993 + beta 92 91 95 93 94 96 97 98 99 100 + overlap 0.976 0.991 0.816 0.997 0.989 0.723 0.902 0.922 0.998 0.987 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 104 105 103 106 107 108 110 109 - overlap 0.993 0.979 0.953 0.991 0.992 0.953 0.979 0.995 0.963 0.964 + beta 101 103 105 102 104 106 107 108 110 109 + overlap 0.981 0.959 0.909 0.987 0.977 0.925 0.962 0.992 0.971 0.974 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 117 116 119 118 120 - overlap 0.992 0.996 0.974 0.998 0.971 0.952 0.990 0.999 0.990 0.980 + beta 111 112 113 114 117 115 116 119 118 120 + overlap 0.970 0.976 0.905 0.999 0.897 0.981 0.994 0.999 0.993 0.992 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 124 123 125 126 127 128 129 132 - overlap 0.979 0.996 0.970 0.975 0.997 0.993 0.898 0.904 0.826 0.810 + beta 121 122 123 124 125 126 127 128 132 129 + overlap 0.987 0.989 0.993 0.975 0.996 0.745 0.734 0.975 0.957 0.999 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 140 139 137 138 - overlap 0.989 0.988 0.999 1.000 0.999 0.992 0.984 0.776 0.783 1.000 + beta 130 131 133 134 135 136 140 137 139 138 + overlap 0.996 0.996 0.999 1.000 0.999 0.990 0.979 0.820 0.811 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.848 1.000 1.000 1.000 0.926 0.979 0.675 0.959 0.816 1.000 + beta 146 141 142 143 144 147 145 148 151 150 + overlap 0.867 0.999 1.000 1.000 0.896 0.667 0.960 0.933 1.000 0.998 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.994 0.970 0.994 0.980 0.999 0.995 + beta 149 152 153 154 155 156 + overlap 0.776 0.960 0.995 0.973 0.999 0.990 -------------------------- Expectation value of S2: @@ -19898,13 +32506,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00387778 y = -0.20576360 z = -0.00510528 + x = -0.00349000 y = -0.15512634 z = -0.00444055 moments of inertia (a.u.) ------------------ - 264.998512844589 -1.516407848870 47.840505124062 - -1.516407848870 267.793182598457 -1.222361108881 - 47.840505124062 -1.222361108881 263.696128710968 + 263.302585069652 -1.291766180046 48.561374980157 + -1.291766180046 270.073966586395 -0.853331143797 + 48.561374980157 -0.853331143797 261.568029274878 Multipole analysis of the density --------------------------------- @@ -19913,18 +32521,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.003575 -0.019300 0.026080 -0.010354 - 1 0 1 0 0.120400 -0.149069 1.575997 -1.306528 - 1 0 0 1 -0.005047 -0.019306 0.032438 -0.018178 + 1 1 0 0 0.002064 -0.014182 0.022458 -0.006211 + 1 0 1 0 0.262419 -0.411154 1.439099 -0.765525 + 1 0 0 1 -0.000344 -0.017385 0.028117 -0.011076 - 2 2 0 0 -4.868187 -37.084879 -28.951582 61.168274 - 2 1 1 0 0.117461 -0.376865 -0.487925 0.982251 - 2 1 0 1 -2.742019 9.207042 12.047275 -23.996335 - 2 0 2 0 -4.694153 -40.642958 -33.973109 69.921915 - 2 0 1 1 0.101583 -0.340271 -0.444128 0.885982 - 2 0 0 2 -4.799537 -37.331585 -29.317717 61.849765 + 2 2 0 0 -4.427592 -36.858871 -29.221389 61.652669 + 2 1 1 0 0.082883 -0.337851 -0.437335 0.858070 + 2 1 0 1 -2.585143 9.525709 12.212607 -24.323459 + 2 0 2 0 -5.263286 -39.860593 -33.155269 67.752576 + 2 0 1 1 0.052175 -0.273882 -0.363556 0.689613 + 2 0 0 2 -4.322976 -37.193701 -29.634323 62.505049 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -19940,28 +32609,249 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.792366 -2.207098 -1.775027 0.000940 0.000396 0.000882 - 2 h -1.871401 -1.689875 1.823340 -0.002045 -0.000832 0.002013 - 3 h -0.483601 3.046762 -0.458925 0.002355 -0.000631 0.002366 - 4 h 1.797940 -1.672766 -1.909697 0.001887 -0.000924 -0.002042 - 5 li 2.454291 1.613436 -2.430046 -0.000077 0.000928 0.000177 - 6 li 1.711303 -2.317557 1.670196 -0.000864 0.000556 -0.000901 - 7 li -2.401787 1.586921 2.498424 0.000158 0.000838 -0.000135 - 8 h 0.632386 2.982245 0.636459 -0.002354 -0.000330 -0.002360 + 1 li -1.793745 -2.119595 -1.776485 0.000541 0.001321 0.000519 + 2 h -1.882219 -1.719314 1.836301 -0.001778 -0.003145 0.001681 + 3 h -0.512736 2.940074 -0.489076 -0.002120 -0.000563 -0.002059 + 4 h 1.814450 -1.699587 -1.917262 0.001652 -0.003159 -0.001764 + 5 li 2.464428 1.668069 -2.445813 0.000278 0.002528 -0.000231 + 6 li 1.714000 -2.243236 1.677335 -0.000502 0.001386 -0.000476 + 7 li -2.411170 1.640965 2.512063 -0.000180 0.002465 0.000275 + 8 h 0.653757 2.874693 0.657664 0.002109 -0.000832 0.002057 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.68 | + | CPU | 0.00 | 0.46 | ---------------------------------------- - | WALL | 0.01 | 6.69 | + | WALL | 0.00 | 0.64 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -31.95855186 -1.6D-03 0.00237 0.00138 0.06274 0.13366 304.1 - +@ 4 -31.95787327 -2.0D-04 0.00062 0.00016 0.03206 0.07817 52.2 + 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 2 1.92407 0.00020 + 2 Stretch 1 4 1.92371 0.00020 + 3 Stretch 1 5 3.03650 0.00051 + 4 Stretch 1 6 2.60581 0.00014 + 5 Stretch 1 7 3.03596 0.00050 + 6 Stretch 2 6 1.92497 0.00020 + 7 Stretch 2 7 1.83526 0.00060 + 8 Stretch 3 5 2.00182 0.00035 + 9 Stretch 3 7 2.00100 0.00035 + 10 Stretch 3 8 0.86630 0.00045 + 11 Stretch 4 5 1.83640 0.00062 + 12 Stretch 4 6 1.92454 0.00020 + 13 Stretch 5 6 3.03352 0.00051 + 14 Stretch 5 8 2.00572 0.00036 + 15 Stretch 6 7 3.03070 0.00050 + 16 Stretch 7 8 2.00492 0.00036 + 17 Bend 1 2 6 85.21983 -0.00009 + 18 Bend 1 2 7 107.69702 -0.00013 + 19 Bend 1 4 5 107.69316 -0.00013 + 20 Bend 1 4 6 85.24128 -0.00009 + 21 Bend 1 5 3 65.01358 -0.00004 + 22 Bend 1 5 4 37.12537 -0.00002 + 23 Bend 1 5 6 50.84524 -0.00011 + 24 Bend 1 5 8 76.12070 0.00001 + 25 Bend 1 6 2 47.37563 0.00005 + 26 Bend 1 6 4 47.36586 0.00005 + 27 Bend 1 6 5 64.63660 0.00005 + 28 Bend 1 6 7 64.66667 0.00005 + 29 Bend 1 7 2 37.14036 -0.00001 + 30 Bend 1 7 3 65.03211 -0.00003 + 31 Bend 1 7 6 50.87534 -0.00010 + 32 Bend 1 7 8 76.14400 0.00001 + 33 Bend 2 1 4 92.86084 0.00015 + 34 Bend 2 1 5 93.51387 0.00015 + 35 Bend 2 1 6 47.40454 0.00005 + 36 Bend 2 1 7 35.16262 0.00014 + 37 Bend 2 6 4 92.80678 0.00015 + 38 Bend 2 6 5 93.58777 0.00015 + 39 Bend 2 6 7 35.30168 0.00014 + 40 Bend 2 7 3 95.83452 0.00002 + 41 Bend 2 7 6 37.31016 -0.00001 + 42 Bend 2 7 8 95.55230 0.00002 + 43 Bend 3 5 4 95.74605 0.00001 + 44 Bend 3 5 6 75.78027 0.00001 + 45 Bend 3 5 8 24.96779 0.00015 + 46 Bend 3 7 6 75.86005 0.00001 + 47 Bend 3 7 8 24.97803 0.00015 + 48 Bend 3 8 5 77.26467 -0.00008 + 49 Bend 3 8 7 77.25782 -0.00008 + 50 Bend 4 1 5 35.18147 0.00015 + 51 Bend 4 1 6 47.39287 0.00005 + 52 Bend 4 1 7 93.44170 0.00015 + 53 Bend 4 5 6 37.23243 -0.00002 + 54 Bend 4 5 8 95.43682 0.00001 + 55 Bend 4 6 5 35.26358 0.00015 + 56 Bend 4 6 7 93.58725 0.00015 + 57 Bend 5 1 6 64.51816 0.00005 + 58 Bend 5 1 7 74.59650 0.00001 + 59 Bend 5 3 7 133.64035 -0.00003 + 60 Bend 5 3 8 77.76754 -0.00008 + 61 Bend 5 4 6 107.50400 -0.00013 + 62 Bend 5 6 7 74.71510 0.00001 + 63 Bend 5 8 7 133.12167 -0.00003 + 64 Bend 6 1 7 64.45798 0.00005 + 65 Bend 6 2 7 107.38816 -0.00013 + 66 Bend 6 5 8 64.26203 -0.00004 + 67 Bend 6 7 8 64.33145 -0.00003 + 68 Bend 7 3 8 77.76415 -0.00007 + 69 Torsion 1 2 6 4 14.82103 -0.00021 + 70 Torsion 1 2 6 5 50.13300 -0.00006 + 71 Torsion 1 2 6 7 107.06550 -0.00016 + 72 Torsion 1 2 7 3 -33.10399 0.00017 + 73 Torsion 1 2 7 6 -90.47334 0.00018 + 74 Torsion 1 2 7 8 -58.20629 0.00001 + 75 Torsion 1 4 5 3 33.24708 -0.00016 + 76 Torsion 1 4 5 6 90.53291 -0.00018 + 77 Torsion 1 4 5 8 58.33428 -0.00001 + 78 Torsion 1 4 6 2 -14.82341 0.00021 + 79 Torsion 1 4 6 5 -107.06903 0.00016 + 80 Torsion 1 4 6 7 -50.17356 0.00006 + 81 Torsion 1 5 3 7 52.38047 0.00009 + 82 Torsion 1 5 3 8 111.95560 -0.00009 + 83 Torsion 1 5 4 6 -90.53291 0.00018 + 84 Torsion 1 5 6 2 -38.68244 0.00003 + 85 Torsion 1 5 6 4 51.10607 0.00008 + 86 Torsion 1 5 6 7 -68.81749 -0.00005 + 87 Torsion 1 5 8 3 -59.99167 -0.00003 + 88 Torsion 1 5 8 7 -1.42183 -0.00022 + 89 Torsion 1 6 2 7 -107.06550 0.00016 + 90 Torsion 1 6 4 5 107.06903 -0.00016 + 91 Torsion 1 6 5 3 69.16959 -0.00006 + 92 Torsion 1 6 5 4 -51.10607 -0.00008 + 93 Torsion 1 6 5 8 92.81621 0.00010 + 94 Torsion 1 6 7 2 51.10089 0.00008 + 95 Torsion 1 6 7 3 -69.13287 0.00006 + 96 Torsion 1 6 7 8 -92.77472 -0.00010 + 97 Torsion 1 7 2 6 90.47334 -0.00018 + 98 Torsion 1 7 3 5 -52.38257 -0.00010 + 99 Torsion 1 7 3 8 -111.95895 0.00009 + 100 Torsion 1 7 6 2 -51.10089 -0.00008 + 101 Torsion 1 7 6 4 38.69094 -0.00003 + 102 Torsion 1 7 6 5 68.78076 0.00005 + 103 Torsion 1 7 8 3 59.99432 0.00003 + 104 Torsion 1 7 8 5 1.42195 0.00022 + 105 Torsion 2 1 4 5 -92.04125 -0.00005 + 106 Torsion 2 1 4 6 14.83116 -0.00021 + 107 Torsion 2 1 5 3 -53.01787 -0.00012 + 108 Torsion 2 1 5 4 89.98166 0.00005 + 109 Torsion 2 1 5 6 38.70007 -0.00003 + 110 Torsion 2 1 5 8 -29.23518 0.00004 + 111 Torsion 2 1 6 4 -159.67879 -0.00032 + 112 Torsion 2 1 6 5 -122.03274 -0.00014 + 113 Torsion 2 1 6 7 -37.67745 -0.00018 + 114 Torsion 2 1 7 3 143.17714 0.00018 + 115 Torsion 2 1 7 6 51.37926 0.00008 + 116 Torsion 2 1 7 8 119.38789 0.00002 + 117 Torsion 2 6 1 4 159.67879 0.00032 + 118 Torsion 2 6 1 5 122.03274 0.00014 + 119 Torsion 2 6 1 7 37.67745 0.00018 + 120 Torsion 2 6 4 5 92.24562 0.00005 + 121 Torsion 2 6 5 3 30.48714 -0.00003 + 122 Torsion 2 6 5 4 -89.78851 -0.00006 + 123 Torsion 2 6 5 8 54.13377 0.00013 + 124 Torsion 2 6 7 3 -120.23377 -0.00003 + 125 Torsion 2 6 7 8 -143.87561 -0.00018 + 126 Torsion 2 7 1 4 -90.08295 -0.00005 + 127 Torsion 2 7 1 5 -120.09893 -0.00014 + 128 Torsion 2 7 1 6 -51.37926 -0.00008 + 129 Torsion 2 7 3 5 -31.05193 -0.00020 + 130 Torsion 2 7 3 8 -90.62830 -0.00001 + 131 Torsion 2 7 6 4 89.79183 0.00005 + 132 Torsion 2 7 6 5 119.88165 0.00014 + 133 Torsion 2 7 8 3 91.90219 0.00001 + 134 Torsion 2 7 8 5 33.32982 0.00020 + 135 Torsion 3 5 1 4 -142.99953 -0.00018 + 136 Torsion 3 5 1 6 -91.71795 -0.00009 + 137 Torsion 3 5 1 7 -23.07186 -0.00005 + 138 Torsion 3 5 4 6 -57.28583 0.00002 + 139 Torsion 3 5 6 4 120.27565 0.00003 + 140 Torsion 3 5 6 7 0.35210 -0.00011 + 141 Torsion 3 5 8 7 58.56984 -0.00019 + 142 Torsion 3 7 1 4 53.09420 0.00013 + 143 Torsion 3 7 1 5 23.07821 0.00005 + 144 Torsion 3 7 1 6 91.79789 0.00010 + 145 Torsion 3 7 2 6 57.36935 -0.00002 + 146 Torsion 3 7 6 4 -30.44193 0.00003 + 147 Torsion 3 7 6 5 -0.35212 0.00011 + 148 Torsion 3 7 8 5 -58.57237 0.00019 + 149 Torsion 3 8 5 4 -91.94010 -0.00001 + 150 Torsion 3 8 5 6 -112.91220 0.00009 + 151 Torsion 3 8 7 6 112.94234 -0.00009 + 152 Torsion 4 1 2 6 -14.82831 0.00021 + 153 Torsion 4 1 2 7 91.91594 0.00005 + 154 Torsion 4 1 5 6 -51.28158 -0.00008 + 155 Torsion 4 1 5 8 -119.21683 -0.00002 + 156 Torsion 4 1 6 5 37.64605 0.00018 + 157 Torsion 4 1 6 7 122.00134 0.00014 + 158 Torsion 4 1 7 6 -38.70369 0.00003 + 159 Torsion 4 1 7 8 29.30494 -0.00003 + 160 Torsion 4 5 1 6 51.28158 0.00008 + 161 Torsion 4 5 1 7 119.92767 0.00013 + 162 Torsion 4 5 3 7 30.96856 0.00020 + 163 Torsion 4 5 3 8 90.54368 0.00001 + 164 Torsion 4 5 6 7 -119.92356 -0.00013 + 165 Torsion 4 5 8 7 -33.37027 -0.00020 + 166 Torsion 4 6 1 5 -37.64605 -0.00018 + 167 Torsion 4 6 1 7 -122.00134 -0.00014 + 168 Torsion 4 6 2 7 -92.24448 -0.00005 + 169 Torsion 4 6 5 8 143.92228 0.00018 + 170 Torsion 4 6 7 8 -54.08378 -0.00013 + 171 Torsion 5 1 2 6 -50.06020 0.00006 + 172 Torsion 5 1 2 7 56.68405 -0.00010 + 173 Torsion 5 1 4 6 106.87241 -0.00016 + 174 Torsion 5 1 6 7 84.35529 -0.00004 + 175 Torsion 5 1 7 6 -68.71968 -0.00005 + 176 Torsion 5 1 7 8 -0.71105 -0.00011 + 177 Torsion 5 3 7 6 0.71125 -0.00022 + 178 Torsion 5 3 7 8 59.57637 -0.00019 + 179 Torsion 5 3 8 7 -140.31731 -0.00006 + 180 Torsion 5 4 1 6 -106.87241 0.00016 + 181 Torsion 5 4 1 7 -56.82829 0.00010 + 182 Torsion 5 4 6 7 56.89546 -0.00010 + 183 Torsion 5 6 1 7 -84.35529 0.00004 + 184 Torsion 5 6 2 7 -56.93250 0.00010 + 185 Torsion 5 6 7 8 -23.99396 -0.00005 + 186 Torsion 5 8 3 7 140.31731 0.00006 + 187 Torsion 5 8 7 6 54.36997 0.00010 + 188 Torsion 6 1 2 7 106.74425 -0.00017 + 189 Torsion 6 1 5 8 -67.93525 0.00006 + 190 Torsion 6 1 7 8 68.00863 -0.00006 + 191 Torsion 6 2 1 7 -106.74425 0.00017 + 192 Torsion 6 2 7 8 32.26705 -0.00017 + 193 Torsion 6 4 1 7 50.04412 -0.00006 + 194 Torsion 6 4 5 8 -32.19862 0.00017 + 195 Torsion 6 5 1 7 68.64609 0.00005 + 196 Torsion 6 5 3 7 -0.71084 0.00022 + 197 Torsion 6 5 3 8 58.86428 0.00003 + 198 Torsion 6 5 8 7 -54.34236 -0.00010 + 199 Torsion 6 7 3 8 -58.86512 -0.00003 + 200 Torsion 7 1 5 8 0.71084 0.00011 + 201 Torsion 7 3 5 8 -59.57512 0.00019 + 202 Torsion 7 6 5 8 23.99872 0.00005 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -19994,9 +32884,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -20005,15 +32895,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 18.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -20021,7 +32911,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -20033,1954 +32923,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 296.7 - Time prior to 1st pass: 296.7 + Time after variat. SCF: 52.5 + Time prior to 1st pass: 52.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000045206605 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 15.000001649199 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9588126316 -5.40D+01 2.61D-04 7.26D-05 301.4 - 1.69D-04 7.44D-05 - Grid integrated density: 15.000045093825 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9588545600 -4.19D-05 7.95D-05 1.88D-06 305.9 - 1.44D-05 1.59D-06 - Grid integrated density: 15.000045166624 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9588558496 -1.29D-06 1.06D-05 1.15D-07 310.5 - 4.73D-06 1.11D-07 - Grid integrated density: 15.000045173247 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9588559612 -1.12D-07 4.68D-06 8.25D-09 315.0 - 1.11D-06 6.99D-09 + d= 0,ls=0.0,diis 1 -31.9580432554 -5.41D+01 8.60D-05 1.41D-05 53.1 + 5.09D-05 8.98D-06 + Grid integrated density: 15.000001656596 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9580560237 -1.28D-05 5.86D-05 3.52D-06 53.6 + 6.15D-06 4.84D-07 + Grid integrated density: 15.000001660373 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9580574770 -1.45D-06 3.24D-05 2.83D-07 54.1 + 3.22D-06 7.16D-08 + Grid integrated density: 15.000001661876 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9580578203 -3.43D-07 1.16D-05 7.55D-08 54.6 + 1.60D-06 1.28D-08 + Grid integrated density: 15.000001662396 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9580578577 -3.74D-08 2.97D-06 2.33D-09 55.2 + 2.28D-07 9.10D-10 + Grid integrated density: 15.000001662406 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9580578593 -1.60D-09 1.02D-06 9.80D-11 55.7 + 1.36D-07 3.46D-11 + Grid integrated density: 15.000001662376 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9580578594 -1.82D-10 3.58D-07 6.73D-12 56.2 + 4.90D-08 3.92D-12 - Total DFT energy = -31.958855961180 - One electron energy = -82.913446320133 - Coulomb energy = 37.334627383305 - Exchange-Corr. energy = -8.432400911065 - Nuclear repulsion energy = 22.052363886713 + Total DFT energy = -31.958057859435 + One electron energy = -83.003230780175 + Coulomb energy = 37.375534358570 + Exchange-Corr. energy = -8.428010212342 + Nuclear repulsion energy = 22.097648774513 - Numeric. integr. density = 15.000045173247 + Numeric. integr. density = 15.000001662376 - Total iterative time = 18.3s + Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285675D+00 - MO Center= 1.2D+00, 8.5D-01, -1.2D+00, r^2= 7.3D-01 + Vector 1 Occ=1.000000D+00 E=-2.288128D+00 + MO Center= 1.2D+00, 8.8D-01, -1.2D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.605578 5 Li s 61 0.391465 5 Li s + 60 0.608957 5 Li s 61 0.393227 5 Li s + 118 0.118096 7 Li s 65 0.077101 5 Li s + 119 0.076861 7 Li s 86 -0.053474 5 Li dyy + 83 -0.051932 5 Li dxx 88 -0.051879 5 Li dzz + 66 0.031030 5 Li px 68 -0.030697 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.285552D+00 - MO Center= -1.2D+00, 8.4D-01, 1.2D+00, r^2= 7.3D-01 + Vector 2 Occ=1.000000D+00 E=-2.287982D+00 + MO Center= -1.2D+00, 8.7D-01, 1.2D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.605645 7 Li s 119 0.391179 7 Li s + 118 0.609010 7 Li s 119 0.393010 7 Li s + 60 -0.118384 5 Li s 123 0.081514 7 Li s + 61 -0.075795 5 Li s 144 -0.054951 7 Li dyy + 146 -0.052437 7 Li dzz 141 -0.051815 7 Li dxx + 126 0.029848 7 Li pz 124 -0.028401 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.270198D+00 - MO Center= -3.4D-01, -1.2D+00, -3.4D-01, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-2.270631D+00 + MO Center= -2.4D-01, -1.2D+00, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.506891 1 Li s 89 0.356894 6 Li s - 2 0.327434 1 Li s 90 0.231541 6 Li s + 1 0.487500 1 Li s 89 0.383016 6 Li s + 2 0.314728 1 Li s 90 0.247961 6 Li s + 6 0.073904 1 Li s 94 0.065974 6 Li s + 24 -0.043367 1 Li dxx 29 -0.043361 1 Li dzz + 27 -0.042571 1 Li dyy 10 0.034670 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.269544D+00 - MO Center= 2.9D-01, -1.2D+00, 2.8D-01, r^2= 1.7D+00 + Vector 4 Occ=1.000000D+00 E=-2.269974D+00 + MO Center= 2.0D-01, -1.2D+00, 1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.507597 6 Li s 1 -0.357902 1 Li s - 90 0.325008 6 Li s 2 -0.228187 1 Li s - 102 0.207923 6 Li s 14 -0.206294 1 Li s + 89 0.488234 6 Li s 1 -0.383952 1 Li s + 90 0.312334 6 Li s 2 -0.244950 1 Li s + 14 -0.222040 1 Li s 102 0.221634 6 Li s + 98 0.073260 6 Li s 10 -0.066278 1 Li s + 112 -0.050125 6 Li dxx 117 -0.049788 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.714702D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.668351D-01 + MO Center= 3.6D-02, 1.5D+00, 4.2D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229095 3 H s 148 0.228738 8 H s - 40 0.195497 3 H s 147 0.195405 8 H s - 42 0.168729 3 H s 149 0.168440 8 H s + 41 0.228426 3 H s 148 0.228123 8 H s + 40 0.192613 3 H s 147 0.192526 8 H s + 42 0.171546 3 H s 149 0.171428 8 H s + 69 0.127440 5 Li s 127 0.127614 7 Li s + 65 0.102006 5 Li s 123 0.101960 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.664301D-01 - MO Center= -1.5D-02, -7.7D-01, -2.2D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.618154D-01 + MO Center= -1.6D-02, -7.9D-01, -1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.229733 2 H s 52 0.230077 4 H s - 6 0.205382 1 Li s 94 0.203260 6 Li s - 31 0.181161 2 H s 51 0.181545 4 H s + 32 0.230829 2 H s 52 0.230845 4 H s + 6 0.208034 1 Li s 94 0.206224 6 Li s + 31 0.183068 2 H s 51 0.183073 4 H s + 30 0.143889 2 H s 50 0.143901 4 H s + 65 0.125575 5 Li s 123 0.125644 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.202507D-01 - MO Center= -1.9D-02, -8.2D-01, -1.9D-02, r^2= 3.4D+00 + Vector 7 Occ=1.000000D+00 E=-4.202754D-01 + MO Center= -1.6D-02, -8.3D-01, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.239635 2 H s 52 -0.239186 4 H s - 31 0.204144 2 H s 51 -0.203839 4 H s - 65 -0.162874 5 Li s 123 0.163215 7 Li s - 30 0.159467 2 H s 50 -0.159217 4 H s + 32 0.238511 2 H s 52 -0.238477 4 H s + 31 0.203903 2 H s 51 -0.203870 4 H s + 65 -0.162549 5 Li s 123 0.162593 7 Li s + 30 0.158265 2 H s 50 -0.158259 4 H s + 5 0.058799 1 Li pz 93 0.058792 6 Li pz - Vector 8 Occ=1.000000D+00 E=-2.796751D-01 - MO Center= 2.3D-02, 8.6D-01, 2.6D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.867619D-01 + MO Center= 1.8D-02, 9.2D-01, 2.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.452030 8 H s 42 0.447421 3 H s - 43 0.446578 3 H s 149 -0.447775 8 H s - 98 -0.276684 6 Li s 10 0.269344 1 Li s - 94 -0.253839 6 Li s 6 0.248190 1 Li s + 42 0.464407 3 H s 149 -0.465387 8 H s + 150 -0.446431 8 H s 43 0.442055 3 H s + 98 -0.257520 6 Li s 10 0.254537 1 Li s + 94 -0.240397 6 Li s 6 0.238380 1 Li s + 41 0.136115 3 H s 148 -0.136382 8 H s - Vector 9 Occ=0.000000D+00 E=-1.498655D-01 - MO Center= 1.8D-02, 5.3D-01, 1.2D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.500121D-01 + MO Center= 1.9D-02, 6.5D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.493562 6 Li s 98 0.468063 6 Li s - 10 0.440453 1 Li s 14 0.425287 1 Li s - 73 -0.424932 5 Li s 131 -0.426055 7 Li s - 33 -0.413905 2 H s 53 -0.414976 4 H s - 69 0.348952 5 Li s 127 0.346150 7 Li s + 102 0.503602 6 Li s 98 0.492692 6 Li s + 10 0.465242 1 Li s 14 0.458255 1 Li s + 73 -0.444706 5 Li s 131 -0.445991 7 Li s + 33 -0.406319 2 H s 53 -0.407178 4 H s + 69 0.301424 5 Li s 127 0.298993 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.328205D-01 - MO Center= 3.1D-02, 1.6D+00, 4.3D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.332042D-01 + MO Center= 2.3D-02, 1.6D+00, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.065242 5 Li s 127 -1.064425 7 Li s - 65 0.424063 5 Li s 123 -0.423033 7 Li s - 33 0.301267 2 H s 53 -0.300233 4 H s - 73 0.296660 5 Li s 131 -0.295002 7 Li s - 67 0.153572 5 Li py 125 -0.154268 7 Li py + 69 1.042364 5 Li s 127 -1.042827 7 Li s + 65 0.435802 5 Li s 123 -0.435290 7 Li s + 33 0.292561 2 H s 53 -0.290985 4 H s + 73 0.260559 5 Li s 131 -0.258676 7 Li s + 67 0.146477 5 Li py 125 -0.146877 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.266444D-01 - MO Center= -3.1D-02, -2.2D+00, -4.0D-02, r^2= 7.2D+00 + Vector 11 Occ=0.000000D+00 E=-1.230064D-01 + MO Center= -2.3D-02, -2.2D+00, -3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.484221 7 Li s 69 0.480524 5 Li s - 98 -0.309283 6 Li s 10 -0.305150 1 Li s - 65 0.273722 5 Li s 123 0.274934 7 Li s - 33 -0.236801 2 H s 53 -0.235720 4 H s - 43 -0.209519 3 H s 8 0.190193 1 Li py + 69 0.483037 5 Li s 127 0.485305 7 Li s + 98 -0.324460 6 Li s 10 -0.313524 1 Li s + 65 0.288739 5 Li s 123 0.289507 7 Li s + 43 -0.233724 3 H s 33 -0.220923 2 H s + 53 -0.220566 4 H s 150 -0.196094 8 H s - Vector 12 Occ=0.000000D+00 E=-1.196177D-01 - MO Center= -1.1D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.189011D-01 + MO Center= -1.3D-01, -1.0D+00, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.175360 3 H s 150 -1.177598 8 H s - 10 -0.902370 1 Li s 98 0.835867 6 Li s - 149 -0.432740 8 H s 42 0.430510 3 H s - 6 -0.361958 1 Li s 94 0.344547 6 Li s - 14 -0.307527 1 Li s 102 0.257541 6 Li s + 43 1.173131 3 H s 150 -1.170947 8 H s + 10 -0.997310 1 Li s 98 0.912920 6 Li s + 149 -0.432928 8 H s 42 0.430467 3 H s + 6 -0.377580 1 Li s 94 0.353155 6 Li s + 14 -0.301029 1 Li s 102 0.248064 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.179316D-01 - MO Center= 8.5D-04, 2.2D-01, -2.2D-04, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.183984D-01 + MO Center= 1.3D-02, 2.6D-01, 3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242195 7 Li px 66 0.240704 5 Li px - 68 0.238793 5 Li pz 126 -0.237087 7 Li pz - 70 0.179282 5 Li px 128 -0.178019 7 Li px - 130 -0.176128 7 Li pz 72 0.175079 5 Li pz + 124 -0.247198 7 Li px 66 0.244569 5 Li px + 68 0.242593 5 Li pz 126 -0.240301 7 Li pz + 128 -0.174613 7 Li px 70 0.173505 5 Li px + 72 0.171833 5 Li pz 130 -0.171005 7 Li pz + 9 0.147680 1 Li pz 97 -0.146951 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.112864D-01 - MO Center= 7.7D-02, 6.9D-01, 8.0D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.119915D-01 + MO Center= 9.4D-02, 7.3D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.903775 6 Li s 10 0.865789 1 Li s - 73 -0.704488 5 Li s 131 -0.704438 7 Li s - 14 0.674282 1 Li s 102 0.657124 6 Li s - 33 -0.500018 2 H s 53 -0.500822 4 H s - 69 -0.479131 5 Li s 127 -0.479899 7 Li s + 98 0.974456 6 Li s 10 0.907243 1 Li s + 73 -0.692009 5 Li s 131 -0.694679 7 Li s + 102 0.661246 6 Li s 14 0.657277 1 Li s + 127 -0.510207 7 Li s 69 -0.506281 5 Li s + 33 -0.501726 2 H s 53 -0.503340 4 H s - Vector 15 Occ=0.000000D+00 E=-7.532827D-02 - MO Center= 4.7D-02, 1.5D+00, 3.7D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.539122D-02 + MO Center= 4.6D-02, 1.4D+00, 2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.552682 2 H s 53 0.551194 4 H s - 98 -0.520483 6 Li s 10 -0.499836 1 Li s - 131 -0.436748 7 Li s 73 -0.433467 5 Li s - 14 0.408893 1 Li s 102 0.308018 6 Li s - 123 0.271429 7 Li s 65 0.270020 5 Li s + 98 0.563839 6 Li s 10 0.544262 1 Li s + 33 -0.517913 2 H s 53 -0.516684 4 H s + 131 0.476565 7 Li s 73 0.466468 5 Li s + 14 -0.436181 1 Li s 102 -0.364294 6 Li s + 123 -0.276140 7 Li s 65 -0.274175 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.955157D-02 - MO Center= -2.1D-02, -6.9D-01, -7.8D-03, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.885554D-02 + MO Center= -2.0D-02, -5.2D-01, -5.9D-05, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.930372 5 Li s 131 -0.922195 7 Li s - 69 -0.319195 5 Li s 127 0.318345 7 Li s - 65 -0.308262 5 Li s 53 -0.305217 4 H s - 123 0.306254 7 Li s 33 0.303164 2 H s - 75 -0.299595 5 Li py 133 0.298711 7 Li py + 73 1.113980 5 Li s 131 -1.111102 7 Li s + 69 -0.352849 5 Li s 127 0.351309 7 Li s + 75 -0.328354 5 Li py 133 0.328516 7 Li py + 65 -0.325053 5 Li s 123 0.322899 7 Li s + 68 -0.256110 5 Li pz 129 0.255092 7 Li py - Vector 17 Occ=0.000000D+00 E=-6.019017D-02 - MO Center= 2.6D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.064432D-02 + MO Center= 2.3D-02, 1.8D+00, 3.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.616003 6 Li s 10 1.607789 1 Li s - 14 0.857382 1 Li s 102 -0.846633 6 Li s - 150 0.521147 8 H s 43 -0.498196 3 H s - 99 0.349421 6 Li px 101 0.344751 6 Li pz - 11 0.338992 1 Li px 13 0.333956 1 Li pz + 98 -1.594478 6 Li s 10 1.584092 1 Li s + 150 0.529266 8 H s 43 -0.508718 3 H s + 94 -0.339126 6 Li s 6 0.336497 1 Li s + 99 0.320793 6 Li px 101 0.316468 6 Li pz + 11 0.312562 1 Li px 13 0.306668 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.063735D-02 - MO Center= 1.6D-02, -2.2D-01, 8.3D-03, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.055267D-02 + MO Center= 2.7D-02, 4.2D-01, 2.3D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.850388 5 Li s 131 1.853736 7 Li s - 102 -1.102664 6 Li s 14 -0.852579 1 Li s - 104 -0.511536 6 Li py 103 0.467628 6 Li px - 105 0.456120 6 Li pz 15 -0.453265 1 Li px - 16 -0.448479 1 Li py 17 -0.448440 1 Li pz + 73 1.417595 5 Li s 131 1.418842 7 Li s + 102 -0.619817 6 Li s 14 -0.473844 1 Li s + 103 0.428460 6 Li px 15 -0.423884 1 Li px + 17 -0.419176 1 Li pz 105 0.419642 6 Li pz + 104 -0.392949 6 Li py 16 -0.343597 1 Li py - Vector 19 Occ=0.000000D+00 E=-4.475635D-02 - MO Center= -1.3D-02, 5.5D-02, -2.4D-02, r^2= 4.7D+01 + Vector 19 Occ=0.000000D+00 E=-4.436771D-02 + MO Center= 3.6D-02, 4.9D-01, -4.0D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -0.854303 5 Li pz 134 -0.843542 7 Li pz - 74 0.825961 5 Li px 132 0.828154 7 Li px - 15 -0.674691 1 Li px 17 0.665286 1 Li pz - 69 -0.649686 5 Li s 103 -0.647099 6 Li px - 127 0.649652 7 Li s 105 0.635215 6 Li pz + 73 1.138642 5 Li s 131 -0.969307 7 Li s + 74 -0.894234 5 Li px 76 0.898182 5 Li pz + 134 0.886083 7 Li pz 132 -0.863864 7 Li px + 69 0.824438 5 Li s 127 -0.812568 7 Li s + 17 -0.544128 1 Li pz 33 0.536094 2 H s - Vector 20 Occ=0.000000D+00 E=-4.431249D-02 - MO Center= -1.9D-01, -3.7D+00, -2.1D-01, r^2= 5.5D+01 + Vector 20 Occ=0.000000D+00 E=-4.355590D-02 + MO Center= -1.9D-01, -3.8D+00, -1.4D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.398666 1 Li s 73 -8.022020 5 Li s - 131 -7.976892 7 Li s 102 7.569942 6 Li s - 16 2.206868 1 Li py 104 2.036619 6 Li py - 75 1.188312 5 Li py 133 1.168354 7 Li py - 134 1.143011 7 Li pz 74 1.125744 5 Li px + 14 9.781008 1 Li s 131 -9.511852 7 Li s + 73 -9.431606 5 Li s 102 9.005653 6 Li s + 16 2.378657 1 Li py 104 2.289628 6 Li py + 75 1.430586 5 Li py 133 1.431988 7 Li py + 134 1.326169 7 Li pz 74 1.278064 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.284457D-02 - MO Center= 2.8D-03, -3.5D+00, -7.5D-03, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-4.251321D-02 + MO Center= 1.9D-02, 1.4D+00, 2.1D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.944485 6 Li s 14 11.318475 1 Li s - 104 -2.509023 6 Li py 16 2.224604 1 Li py - 43 -2.150648 3 H s 150 2.149511 8 H s - 15 1.568215 1 Li px 103 1.493260 6 Li px - 17 1.451397 1 Li pz 10 1.421446 1 Li s + 73 10.633317 5 Li s 131 -10.612550 7 Li s + 75 -2.380249 5 Li py 133 2.364909 7 Li py + 17 1.512847 1 Li pz 105 1.503170 6 Li pz + 15 -1.426007 1 Li px 103 -1.415536 6 Li px + 134 1.321113 7 Li pz 74 -1.278604 5 Li px - Vector 22 Occ=0.000000D+00 E=-4.246042D-02 - MO Center= 2.2D-02, 1.8D+00, 4.4D-02, r^2= 6.1D+01 + Vector 22 Occ=0.000000D+00 E=-4.221369D-02 + MO Center= -5.1D-02, -3.7D+00, -7.2D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.976466 5 Li s 131 -10.986237 7 Li s - 75 -2.439350 5 Li py 133 2.428841 7 Li py - 17 1.511035 1 Li pz 105 1.486339 6 Li pz - 134 1.464889 7 Li pz 74 -1.380363 5 Li px - 15 -1.358247 1 Li px 76 1.343580 5 Li pz + 102 -14.503685 6 Li s 14 14.124400 1 Li s + 104 -2.461410 6 Li py 16 2.189673 1 Li py + 15 2.016210 1 Li px 17 1.950483 1 Li pz + 103 1.928759 6 Li px 43 -1.901432 3 H s + 150 1.897155 8 H s 105 1.832721 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.995394D-02 - MO Center= -6.7D-03, 1.8D+00, -4.7D-04, r^2= 6.5D+01 + Vector 23 Occ=0.000000D+00 E=-3.994301D-02 + MO Center= 4.4D-02, 1.5D+00, 6.5D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.766200 1 Li s 73 -5.734731 5 Li s - 131 -5.669590 7 Li s 102 5.547558 6 Li s - 75 1.790165 5 Li py 133 1.767309 7 Li py - 134 1.111882 7 Li pz 15 1.104566 1 Li px - 17 1.083951 1 Li pz 74 1.079015 5 Li px + 102 4.829399 6 Li s 73 -4.637399 5 Li s + 131 -4.644902 7 Li s 14 4.329203 1 Li s + 75 1.619566 5 Li py 133 1.613487 7 Li py + 103 -1.033899 6 Li px 105 -1.017702 6 Li pz + 15 0.984130 1 Li px 17 0.966273 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.889517D-02 - MO Center= 3.5D-03, 4.0D-01, 7.9D-03, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.889125D-02 + MO Center= 1.4D-02, 7.0D-01, 1.3D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.948778 7 Li px 74 0.936869 5 Li px - 76 0.924268 5 Li pz 134 -0.912316 7 Li pz - 105 -0.478754 6 Li pz 17 0.458082 1 Li pz - 103 0.456248 6 Li px 15 -0.442107 1 Li px + 132 -1.057545 7 Li px 74 1.049917 5 Li px + 76 1.048747 5 Li pz 134 -1.036497 7 Li pz + 103 0.282697 6 Li px 105 -0.282109 6 Li pz + 15 -0.273666 1 Li px 17 0.268044 1 Li pz + 13 -0.123749 1 Li pz 11 0.120448 1 Li px - Vector 25 Occ=0.000000D+00 E=-3.776239D-02 - MO Center= 1.8D-02, -7.9D-01, 1.1D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.701591D-02 + MO Center= 5.0D-03, -1.0D+00, -3.2D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.661481 6 Li pz 103 -2.629168 6 Li px - 17 -2.592717 1 Li pz 15 2.551732 1 Li px - 132 -1.797286 7 Li px 74 1.764331 5 Li px - 76 1.756120 5 Li pz 134 -1.719495 7 Li pz - 101 0.767753 6 Li pz 13 -0.755504 1 Li pz + 105 2.785912 6 Li pz 17 -2.771421 1 Li pz + 103 -2.764621 6 Li px 15 2.701630 1 Li px + 74 1.780432 5 Li px 132 -1.786911 7 Li px + 76 1.775632 5 Li pz 134 -1.748616 7 Li pz + 13 -0.748017 1 Li pz 101 0.750636 6 Li pz - Vector 26 Occ=0.000000D+00 E=-3.513543D-02 - MO Center= 3.4D-02, -2.4D-01, 3.4D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.471135D-02 + MO Center= 1.2D-02, -2.0D-01, 2.3D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.914152 6 Li s 14 17.734304 1 Li s - 103 4.267528 6 Li px 105 4.214333 6 Li pz - 15 4.172663 1 Li px 17 4.089503 1 Li pz - 16 -2.267007 1 Li py 104 1.990045 6 Li py - 74 -1.324863 5 Li px 132 -1.310835 7 Li px + 14 14.794267 1 Li s 102 -14.779061 6 Li s + 103 3.922842 6 Li px 105 3.904802 6 Li pz + 15 3.843851 1 Li px 17 3.739197 1 Li pz + 16 -3.062844 1 Li py 104 2.804415 6 Li py + 132 -1.525549 7 Li px 74 -1.492051 5 Li px - Vector 27 Occ=0.000000D+00 E=-3.313572D-02 - MO Center= 4.7D-02, 1.5D+00, 5.8D-03, r^2= 6.8D+01 + Vector 27 Occ=0.000000D+00 E=-3.289685D-02 + MO Center= 5.7D-02, 1.4D+00, 1.3D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.639838 1 Li s 131 -8.331355 7 Li s - 73 -8.227447 5 Li s 102 7.870698 6 Li s - 75 2.254933 5 Li py 133 2.242757 7 Li py - 10 -1.028596 1 Li s 33 0.967118 2 H s - 53 0.959319 4 H s 98 -0.928531 6 Li s + 14 9.387188 1 Li s 131 -9.108919 7 Li s + 73 -8.982851 5 Li s 102 8.632803 6 Li s + 75 2.341067 5 Li py 133 2.326626 7 Li py + 104 1.037673 6 Li py 10 -1.031217 1 Li s + 16 1.007950 1 Li py 98 -0.983341 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.179308D-02 - MO Center= -4.7D-02, -2.0D-01, 2.5D-02, r^2= 7.8D+01 + Vector 28 Occ=0.000000D+00 E=-3.128829D-02 + MO Center= -3.0D-02, 4.3D-03, 2.3D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.679660 5 Li s 131 -19.093307 7 Li s - 76 3.938131 5 Li pz 74 -3.861983 5 Li px - 134 3.863831 7 Li pz 132 -3.796103 7 Li px - 33 0.881160 2 H s 53 -0.861510 4 H s - 133 -0.611639 7 Li py 17 0.578150 1 Li pz + 73 20.606441 5 Li s 131 -20.122281 7 Li s + 76 4.191920 5 Li pz 74 -4.116302 5 Li px + 134 4.122220 7 Li pz 132 -4.064658 7 Li px + 33 0.800876 2 H s 53 -0.785172 4 H s + 133 -0.563800 7 Li py 15 -0.525948 1 Li px - Vector 29 Occ=0.000000D+00 E=-3.134165D-02 - MO Center= -1.1D-01, 2.9D-01, -1.2D-01, r^2= 5.1D+01 + Vector 29 Occ=0.000000D+00 E=-3.108353D-02 + MO Center= -3.7D-02, 4.5D-01, -3.7D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.712650 6 Li s 131 14.368939 7 Li s - 73 13.725912 5 Li s 14 -12.477670 1 Li s - 75 -2.795862 5 Li py 133 -2.750240 7 Li py - 10 -2.509755 1 Li s 104 -2.072114 6 Li py - 132 1.975680 7 Li px 134 -1.971159 7 Li pz + 131 -15.595210 7 Li s 102 15.222197 6 Li s + 73 -15.020962 5 Li s 14 14.531488 1 Li s + 75 2.938274 5 Li py 133 2.897605 7 Li py + 10 2.511796 1 Li s 98 2.383276 6 Li s + 134 2.169205 7 Li pz 132 -2.026697 7 Li px - Vector 30 Occ=0.000000D+00 E=-3.118643D-02 - MO Center= 1.4D-01, -1.2D+00, 1.3D-01, r^2= 3.7D+01 + Vector 30 Occ=0.000000D+00 E=-3.003644D-02 + MO Center= 4.4D-02, -8.1D-01, 3.6D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.993284 1 Li s 102 -6.674144 6 Li s - 150 -5.387151 8 H s 43 5.235740 3 H s - 98 2.890729 6 Li s 16 2.857643 1 Li py - 104 -2.796911 6 Li py 10 -2.462049 1 Li s - 73 -1.014174 5 Li s 11 -0.996597 1 Li px + 150 -5.438328 8 H s 43 5.369621 3 H s + 102 -5.061562 6 Li s 14 4.650468 1 Li s + 98 2.855151 6 Li s 10 -2.797805 1 Li s + 104 -1.778759 6 Li py 16 1.601176 1 Li py + 11 -0.992717 1 Li px 13 -0.979367 1 Li pz - Vector 31 Occ=0.000000D+00 E=-2.742591D-02 - MO Center= 6.6D-02, 2.3D+00, 7.3D-02, r^2= 8.7D+01 + Vector 31 Occ=0.000000D+00 E=-2.721106D-02 + MO Center= 4.7D-02, 2.2D+00, 5.7D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 76.372985 1 Li s 102 -76.578580 6 Li s - 15 8.924639 1 Li px 17 8.812493 1 Li pz - 103 8.758899 6 Li px 105 8.596831 6 Li pz - 104 -5.802721 6 Li py 16 5.223585 1 Li py - 132 3.270155 7 Li px 74 3.243199 5 Li px + 102 -77.277971 6 Li s 14 76.813211 1 Li s + 15 8.950699 1 Li px 17 8.829903 1 Li pz + 103 8.800871 6 Li px 105 8.633741 6 Li pz + 104 -5.945592 6 Li py 16 5.245378 1 Li py + 132 3.290231 7 Li px 74 3.246866 5 Li px - Vector 32 Occ=0.000000D+00 E=-2.313986D-02 - MO Center= -3.8D-02, -2.3D+00, -5.5D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.261450D-02 + MO Center= -5.8D-02, -2.5D+00, -6.4D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.000407 6 Li s 73 -36.841012 5 Li s - 131 -36.464191 7 Li s 14 36.260343 1 Li s - 104 7.059253 6 Li py 16 6.797816 1 Li py - 75 5.709328 5 Li py 133 5.583735 7 Li py - 134 3.441210 7 Li pz 15 3.378965 1 Li px + 14 37.960649 1 Li s 102 37.967624 6 Li s + 73 -37.735299 5 Li s 131 -37.162882 7 Li s + 104 7.150926 6 Li py 16 6.952291 1 Li py + 75 5.678968 5 Li py 133 5.516185 7 Li py + 15 3.694736 1 Li px 17 3.564635 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.216761D-02 - MO Center= -6.2D-02, -2.0D+00, -7.4D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.233568D-02 + MO Center= -5.6D-02, -1.9D+00, -6.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.023720 7 Li s 73 26.495605 5 Li s - 133 6.128609 7 Li py 75 -6.061136 5 Li py - 17 4.334724 1 Li pz 15 -4.243823 1 Li px - 103 -4.208493 6 Li px 105 4.207290 6 Li pz - 69 2.793263 5 Li s 127 -2.806490 7 Li s + 131 -29.351984 7 Li s 73 28.339035 5 Li s + 133 6.150714 7 Li py 75 -6.013370 5 Li py + 17 4.455204 1 Li pz 15 -4.284297 1 Li px + 103 -4.291873 6 Li px 105 4.286018 6 Li pz + 127 -3.026106 7 Li s 69 2.983320 5 Li s - Vector 34 Occ=0.000000D+00 E=-1.709333D-02 - MO Center= 5.2D-03, -3.8D-01, 4.8D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.655580D-02 + MO Center= 5.6D-04, -3.3D-01, 4.0D-04, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.126439 6 Li pz 103 -5.068863 6 Li px - 17 -4.982293 1 Li pz 15 4.886235 1 Li px - 132 -3.725176 7 Li px 76 3.664628 5 Li pz - 74 3.567746 5 Li px 134 -3.497258 7 Li pz - 13 1.006094 1 Li pz 101 -1.003734 6 Li pz + 103 -5.114307 6 Li px 105 5.133026 6 Li pz + 17 -5.049567 1 Li pz 15 4.895972 1 Li px + 132 -3.704026 7 Li px 76 3.664094 5 Li pz + 74 3.579618 5 Li px 134 -3.518429 7 Li pz + 13 1.019888 1 Li pz 101 -1.023057 6 Li pz - Vector 35 Occ=0.000000D+00 E=-1.455020D-02 - MO Center= -1.5D-02, -1.0D+00, -1.9D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.414146D-02 + MO Center= -1.6D-02, -1.0D+00, -1.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.730954 1 Li s 102 -24.551588 6 Li s - 103 6.043010 6 Li px 105 5.952590 6 Li pz - 15 5.884857 1 Li px 17 5.719759 1 Li pz - 16 -5.158560 1 Li py 104 4.795856 6 Li py - 76 -2.224458 5 Li pz 134 -2.207549 7 Li pz + 14 24.308406 1 Li s 102 -24.077814 6 Li s + 103 5.940769 6 Li px 105 5.938691 6 Li pz + 15 5.816448 1 Li px 17 5.685116 1 Li pz + 16 -5.243682 1 Li py 104 4.856151 6 Li py + 132 -2.297119 7 Li px 74 -2.234885 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.322588D-02 - MO Center= 3.7D-02, 5.3D-01, 2.4D-03, r^2= 6.9D+01 + Vector 36 Occ=0.000000D+00 E=-1.311077D-02 + MO Center= 1.0D-01, 3.1D+00, 3.7D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.776976 5 Li s 131 -41.414948 7 Li s - 134 7.014549 7 Li pz 74 -6.954873 5 Li px - 76 6.841985 5 Li pz 132 -6.733777 7 Li px - 75 -4.029128 5 Li py 133 3.897747 7 Li py - 69 3.273138 5 Li s 127 -3.279821 7 Li s + 73 42.986434 5 Li s 131 -42.650631 7 Li s + 75 -6.389969 5 Li py 133 6.264732 7 Li py + 134 6.168362 7 Li pz 74 -6.083611 5 Li px + 76 5.891248 5 Li pz 132 -5.766769 7 Li px + 69 -3.425778 5 Li s 127 3.377529 7 Li s - Vector 37 Occ=0.000000D+00 E=-1.194441D-02 - MO Center= 4.6D-02, 2.1D+00, 4.0D-02, r^2= 4.8D+01 + Vector 37 Occ=0.000000D+00 E=-1.174712D-02 + MO Center= -1.2D-02, -7.0D-01, -1.7D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 23.169459 5 Li s 131 -23.220642 7 Li s - 69 -6.679074 5 Li s 127 6.659645 7 Li s - 75 -4.730298 5 Li py 133 4.707420 7 Li py - 33 -3.736941 2 H s 53 3.743305 4 H s - 134 2.783947 7 Li pz 74 -2.714092 5 Li px + 73 20.538662 5 Li s 131 -20.522374 7 Li s + 69 5.954677 5 Li s 127 -5.949670 7 Li s + 76 4.224539 5 Li pz 134 4.235104 7 Li pz + 74 -4.160848 5 Li px 132 -4.157155 7 Li px + 71 -2.034093 5 Li py 129 2.015320 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.054085D-02 - MO Center= -7.7D-02, -1.5D+00, -6.3D-02, r^2= 6.3D+01 + Vector 38 Occ=0.000000D+00 E=-1.113423D-02 + MO Center= 6.1D-03, 2.1D+00, 8.7D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 34.247819 1 Li s 131 -33.220801 7 Li s - 73 -32.939558 5 Li s 102 31.999141 6 Li s - 104 6.329435 6 Li py 16 6.171410 1 Li py - 75 5.024129 5 Li py 133 5.004093 7 Li py - 33 4.074895 2 H s 53 4.068788 4 H s + 14 34.629998 1 Li s 131 -33.843411 7 Li s + 73 -33.276948 5 Li s 102 32.731640 6 Li s + 104 5.734620 6 Li py 133 5.719361 7 Li py + 16 5.684897 1 Li py 75 5.687285 5 Li py + 98 -4.638414 6 Li s 134 4.492786 7 Li pz - Vector 39 Occ=0.000000D+00 E=-9.304347D-03 - MO Center= 3.3D-02, 2.3D+00, 8.3D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.793761D-03 + MO Center= -3.4D-02, -8.6D-01, -2.6D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.687932 1 Li s 131 -12.789497 7 Li s - 73 -12.488011 5 Li s 102 11.805408 6 Li s - 69 5.493380 5 Li s 127 5.511320 7 Li s - 98 -3.242127 6 Li s 10 -3.000007 1 Li s - 133 2.753154 7 Li py 75 2.736800 5 Li py + 14 13.913546 1 Li s 73 -13.786600 5 Li s + 131 -13.762470 7 Li s 102 13.499330 6 Li s + 127 -4.090651 7 Li s 69 -4.040947 5 Li s + 33 3.646466 2 H s 53 3.624914 4 H s + 104 3.077909 6 Li py 16 2.896528 1 Li py - Vector 40 Occ=0.000000D+00 E=-5.431279D-06 - MO Center= 1.7D-02, -7.1D-01, 1.3D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-4.750105D-04 + MO Center= 2.3D-03, -6.1D-01, 3.0D-04, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 103.751343 1 Li s 102 -104.149643 6 Li s - 15 12.898491 1 Li px 17 12.722887 1 Li pz - 103 12.625988 6 Li px 105 12.371174 6 Li pz - 10 10.437124 1 Li s 98 -9.817882 6 Li s - 104 -8.315973 6 Li py 16 7.346532 1 Li py + 102 -106.456024 6 Li s 14 105.821187 1 Li s + 15 13.075052 1 Li px 17 12.914024 1 Li pz + 103 12.843714 6 Li px 105 12.607616 6 Li pz + 10 10.275397 1 Li s 98 -9.999336 6 Li s + 104 -8.420200 6 Li py 16 7.353582 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.726660D-03 - MO Center= -6.5D-02, -1.7D+00, -7.5D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 4.520674D-03 + MO Center= -4.7D-02, -1.7D+00, -5.5D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.201734 6 Li s 73 -13.684440 5 Li s - 131 -13.667105 7 Li s 14 9.385588 1 Li s - 98 6.721228 6 Li s 69 -6.253213 5 Li s - 127 -6.265994 7 Li s 10 5.647095 1 Li s - 100 3.427983 6 Li py 12 3.245659 1 Li py + 102 13.054506 6 Li s 73 -11.019852 5 Li s + 131 -11.040675 7 Li s 14 9.244012 1 Li s + 98 6.556339 6 Li s 69 -6.442690 5 Li s + 127 -6.456588 7 Li s 10 6.089707 1 Li s + 100 3.391293 6 Li py 12 3.285385 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.150244D-02 - MO Center= 5.8D-03, 1.3D-01, 7.0D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.165613D-02 + MO Center= 3.2D-03, 1.7D-01, 3.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.932780 7 Li px 72 0.926667 5 Li pz - 70 0.888432 5 Li px 130 -0.884312 7 Li pz - 132 0.716341 7 Li px 76 -0.702995 5 Li pz - 74 -0.688181 5 Li px 134 0.667857 7 Li pz - 101 -0.661340 6 Li pz 13 0.656119 1 Li pz + 128 -0.934674 7 Li px 72 0.913451 5 Li pz + 70 0.906656 5 Li px 130 -0.882939 7 Li pz + 132 0.698997 7 Li px 74 -0.686992 5 Li px + 76 -0.689548 5 Li pz 134 0.681797 7 Li pz + 13 0.655181 1 Li pz 101 -0.650120 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.306454D-02 - MO Center= 1.8D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.277262D-02 + MO Center= 2.2D-02, 1.3D+00, 2.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.878343 5 Li s 131 -20.832446 7 Li s - 127 4.590347 7 Li s 69 -4.555961 5 Li s - 76 3.780036 5 Li pz 134 3.788110 7 Li pz - 74 -3.751765 5 Li px 132 -3.740443 7 Li px - 33 -3.082973 2 H s 53 3.078485 4 H s + 73 19.752204 5 Li s 131 -19.783378 7 Li s + 69 -4.509150 5 Li s 127 4.496480 7 Li s + 76 3.666753 5 Li pz 134 3.676536 7 Li pz + 74 -3.584399 5 Li px 132 -3.578630 7 Li px + 33 -2.895926 2 H s 53 2.896590 4 H s - Vector 44 Occ=0.000000D+00 E= 2.419631D-02 - MO Center= 1.6D-02, -9.1D-01, 9.9D-03, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.474894D-02 + MO Center= -2.3D-02, -8.8D-01, -2.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.569236 6 Li s 14 56.155442 1 Li s - 98 -15.554384 6 Li s 10 15.422545 1 Li s - 15 5.976743 1 Li px 17 5.899450 1 Li pz - 103 5.862892 6 Li px 105 5.746357 6 Li pz - 11 5.046723 1 Li px 99 5.029119 6 Li px + 14 59.385901 1 Li s 102 -59.012375 6 Li s + 10 16.122808 1 Li s 98 -16.064877 6 Li s + 15 6.314041 1 Li px 17 6.235307 1 Li pz + 103 6.144103 6 Li px 105 6.023486 6 Li pz + 11 5.227733 1 Li px 13 5.153851 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.690788D-02 - MO Center= -8.6D-03, 2.8D-01, -1.5D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.740410D-02 + MO Center= 2.5D-02, 4.2D-01, 2.0D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.226312 1 Li s 102 23.943928 6 Li s - 73 -23.697390 5 Li s 131 -23.749605 7 Li s - 69 -9.526018 5 Li s 127 -9.510777 7 Li s - 10 5.700094 1 Li s 98 5.552736 6 Li s - 104 4.255283 6 Li py 16 4.134869 1 Li py + 102 23.169161 6 Li s 73 -22.497520 5 Li s + 14 22.362115 1 Li s 131 -22.471482 7 Li s + 69 -8.545509 5 Li s 127 -8.556616 7 Li s + 98 5.091107 6 Li s 10 4.850746 1 Li s + 104 3.978577 6 Li py 16 3.808381 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.822599D-02 - MO Center= 1.5D-02, 4.3D-01, 8.3D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 3.784529D-02 + MO Center= 2.3D-02, 4.5D-01, -2.6D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.468898 5 Li s 127 4.476045 7 Li s - 102 -3.610043 6 Li s 98 -3.037093 6 Li s - 14 -2.940182 1 Li s 43 2.891944 3 H s - 10 -2.769110 1 Li s 150 2.777984 8 H s - 131 2.547877 7 Li s 71 -2.457405 5 Li py + 131 -27.376491 7 Li s 73 27.177084 5 Li s + 53 4.469228 4 H s 33 -4.430555 2 H s + 127 -4.144352 7 Li s 69 4.027465 5 Li s + 75 -3.852567 5 Li py 133 3.841885 7 Li py + 134 3.105687 7 Li pz 74 -3.029007 5 Li px - Vector 47 Occ=0.000000D+00 E= 3.930781D-02 - MO Center= 5.2D-03, 3.7D-01, 1.6D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 3.876871D-02 + MO Center= -8.6D-03, 3.5D-01, 2.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.775188 5 Li s 131 -27.832311 7 Li s - 33 -5.049718 2 H s 53 5.060636 4 H s - 75 -3.974436 5 Li py 133 3.950599 7 Li py - 69 3.470185 5 Li s 127 -3.477143 7 Li s - 134 3.212590 7 Li pz 74 -3.132775 5 Li px + 69 5.500550 5 Li s 127 5.451973 7 Li s + 102 -3.915456 6 Li s 14 -3.665780 1 Li s + 98 -3.650948 6 Li s 10 -3.539549 1 Li s + 73 3.083097 5 Li s 131 2.871214 7 Li s + 43 2.570106 3 H s 71 -2.519212 5 Li py - Vector 48 Occ=0.000000D+00 E= 4.068968D-02 - MO Center= 2.7D-02, 5.7D-01, 3.0D-02, r^2= 3.7D+01 + Vector 48 Occ=0.000000D+00 E= 4.101781D-02 + MO Center= 2.4D-02, 6.7D-01, 3.0D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.027482 5 Li s 127 9.022985 7 Li s - 102 -8.455194 6 Li s 14 -7.324416 1 Li s - 73 6.648718 5 Li s 131 6.600272 7 Li s - 43 -3.965122 3 H s 150 -3.899482 8 H s - 104 -1.985924 6 Li py 33 -1.928956 2 H s + 69 9.752231 5 Li s 127 9.759534 7 Li s + 102 -7.872463 6 Li s 14 -7.313172 1 Li s + 73 6.415265 5 Li s 131 6.262596 7 Li s + 43 -4.614864 3 H s 150 -4.494712 8 H s + 104 -1.901044 6 Li py 72 1.855295 5 Li pz - Vector 49 Occ=0.000000D+00 E= 5.064638D-02 - MO Center= -2.4D-02, -1.3D-01, -2.6D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.197125D-02 + MO Center= -1.8D-02, -1.7D-01, -2.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -17.586682 1 Li s 10 17.077556 1 Li s - 98 -17.161493 6 Li s 102 16.910079 6 Li s - 43 -4.273370 3 H s 150 4.265208 8 H s - 100 -4.238075 6 Li py 12 3.977557 1 Li py - 16 -3.258611 1 Li py 104 3.204032 6 Li py + 14 -18.921647 1 Li s 102 18.343371 6 Li s + 10 17.732444 1 Li s 98 -17.736136 6 Li s + 43 -4.420519 3 H s 150 4.415280 8 H s + 100 -4.294062 6 Li py 12 4.037718 1 Li py + 16 -3.268053 1 Li py 104 3.260192 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.009982D-02 - MO Center= -1.8D-01, -4.8D-01, -1.8D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.062281D-02 + MO Center= -8.1D-02, -4.5D-01, -1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.608068 1 Li pz 15 -2.545916 1 Li px - 13 -2.480366 1 Li pz 11 2.438895 1 Li px - 105 -2.321324 6 Li pz 103 2.299857 6 Li px - 101 2.106745 6 Li pz 99 -2.083902 6 Li px - 74 -1.812510 5 Li px 134 1.791576 7 Li pz + 17 2.591522 1 Li pz 15 -2.547030 1 Li px + 105 -2.445087 6 Li pz 13 -2.429796 1 Li pz + 11 2.405074 1 Li px 103 2.404942 6 Li px + 101 2.258409 6 Li pz 99 -2.199761 6 Li px + 74 -1.831375 5 Li px 134 1.807157 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.209468D-02 - MO Center= 1.3D-01, -1.8D+00, 1.2D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.262331D-02 + MO Center= -8.8D-03, -9.0D-01, 1.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.404526 5 Li s 131 -12.421095 7 Li s - 69 -7.772299 5 Li s 127 7.758762 7 Li s - 33 4.278114 2 H s 53 -4.252560 4 H s - 101 -2.617654 6 Li pz 99 2.508128 6 Li px - 75 -2.359467 5 Li py 133 2.351667 7 Li py + 102 -25.248447 6 Li s 14 24.110556 1 Li s + 98 14.323609 6 Li s 10 -13.891736 1 Li s + 150 6.329482 8 H s 43 -6.157074 3 H s + 103 3.288120 6 Li px 15 3.160945 1 Li px + 105 3.091056 6 Li pz 17 3.038778 1 Li pz - Vector 52 Occ=0.000000D+00 E= 6.261906D-02 - MO Center= 1.8D-03, -1.3D+00, -5.4D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.271047D-02 + MO Center= 5.8D-02, -1.4D+00, 4.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.975502 6 Li s 14 30.889980 1 Li s - 98 15.042167 6 Li s 10 -14.579015 1 Li s - 150 5.461416 8 H s 43 -5.309225 3 H s - 103 4.255218 6 Li px 15 4.170886 1 Li px - 105 4.129878 6 Li pz 17 4.054024 1 Li pz + 73 15.343628 5 Li s 131 -15.346500 7 Li s + 69 -8.369125 5 Li s 127 8.369403 7 Li s + 33 4.099840 2 H s 53 -4.115802 4 H s + 75 -2.555167 5 Li py 133 2.539976 7 Li py + 101 -2.482510 6 Li pz 99 2.302586 6 Li px - Vector 53 Occ=0.000000D+00 E= 6.870707D-02 - MO Center= -1.7D-02, -1.1D+00, -2.8D-02, r^2= 2.0D+01 + Vector 53 Occ=0.000000D+00 E= 6.915087D-02 + MO Center= -8.1D-03, -3.3D-01, -1.3D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.625582 6 Li s 131 -10.571987 7 Li s - 73 -10.467028 5 Li s 14 9.791890 1 Li s - 33 -7.386689 2 H s 53 -7.404319 4 H s - 69 6.917057 5 Li s 127 6.947981 7 Li s - 98 -3.670477 6 Li s 10 -3.085212 1 Li s + 14 26.046414 1 Li s 73 -23.706803 5 Li s + 131 -23.699942 7 Li s 102 21.568823 6 Li s + 69 17.771401 5 Li s 127 17.787883 7 Li s + 10 -16.806596 1 Li s 98 -15.954117 6 Li s + 43 -7.310925 3 H s 150 -7.092743 8 H s - Vector 54 Occ=0.000000D+00 E= 7.004251D-02 - MO Center= -3.4D-03, -4.4D-01, -2.0D-02, r^2= 3.2D+01 + Vector 54 Occ=0.000000D+00 E= 6.938596D-02 + MO Center= -2.0D-02, -1.1D+00, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.790463 1 Li s 73 -21.867361 5 Li s - 131 -21.583482 7 Li s 102 19.807236 6 Li s - 69 17.298531 5 Li s 127 17.267130 7 Li s - 10 -17.114861 1 Li s 98 -16.606242 6 Li s - 43 -6.899051 3 H s 150 -6.762698 8 H s + 102 10.722932 6 Li s 73 -8.918705 5 Li s + 131 -8.938424 7 Li s 14 7.544372 1 Li s + 33 -7.307236 2 H s 53 -7.290355 4 H s + 69 4.913652 5 Li s 127 4.925237 7 Li s + 98 -2.141232 6 Li s 104 1.781551 6 Li py - Vector 55 Occ=0.000000D+00 E= 7.267086D-02 - MO Center= -2.1D-02, 3.4D-01, 7.8D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.101036D-02 + MO Center= -1.9D-02, -1.3D-02, -1.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.610383 6 Li s 14 29.422157 1 Li s - 43 7.283412 3 H s 150 -6.614554 8 H s - 103 4.748774 6 Li px 15 4.669109 1 Li px - 105 4.532758 6 Li pz 17 4.444430 1 Li pz - 98 4.077799 6 Li s 131 3.498030 7 Li s + 102 -37.303354 6 Li s 14 35.914554 1 Li s + 43 6.272156 3 H s 98 6.301677 6 Li s + 103 5.556532 6 Li px 15 5.475397 1 Li px + 105 5.484130 6 Li pz 150 -5.457601 8 H s + 17 5.386658 1 Li pz 10 -4.641026 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.282443D-02 - MO Center= 3.1D-03, -3.0D-01, -8.9D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.336470D-02 + MO Center= -3.4D-03, -2.3D-01, -4.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.336824 5 Li s 131 -14.336821 7 Li s - 14 5.892773 1 Li s 102 -5.891965 6 Li s - 74 -2.579247 5 Li px 134 2.553825 7 Li pz - 132 -2.540128 7 Li px 76 2.511600 5 Li pz - 53 -2.156057 4 H s 33 2.095449 2 H s + 73 9.418171 5 Li s 131 -9.387333 7 Li s + 127 -2.529714 7 Li s 69 2.515235 5 Li s + 53 -2.358428 4 H s 33 2.330017 2 H s + 71 -2.153100 5 Li py 129 2.151482 7 Li py + 76 1.978389 5 Li pz 134 1.974022 7 Li pz - Vector 57 Occ=0.000000D+00 E= 8.503872D-02 - MO Center= 2.4D-03, 7.8D-01, 5.1D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.295126D-02 + MO Center= 1.9D-03, 4.2D-01, 5.8D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.337646 5 Li s 131 -16.406614 7 Li s - 69 -7.240436 5 Li s 127 7.228935 7 Li s - 53 5.596646 4 H s 33 -5.567773 2 H s - 71 2.604364 5 Li py 129 -2.589347 7 Li py - 75 -2.505745 5 Li py 133 2.491479 7 Li py + 131 -19.120128 7 Li s 73 19.024506 5 Li s + 127 6.101587 7 Li s 69 -6.057081 5 Li s + 53 5.437515 4 H s 33 -5.399849 2 H s + 134 2.910941 7 Li pz 74 -2.847072 5 Li px + 76 2.786837 5 Li pz 132 -2.765669 7 Li px - Vector 58 Occ=0.000000D+00 E= 9.940033D-02 - MO Center= 7.9D-03, -3.0D-01, 1.3D-02, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.939714D-02 + MO Center= 3.2D-03, -3.3D-01, 5.1D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.988862 1 Li s 69 -10.304796 5 Li s - 127 -10.336009 7 Li s 73 -10.189439 5 Li s - 102 10.154740 6 Li s 131 -10.160017 7 Li s - 33 5.859797 2 H s 53 5.839465 4 H s - 43 4.544972 3 H s 150 4.385523 8 H s + 69 -10.689372 5 Li s 127 -10.721354 7 Li s + 102 10.331226 6 Li s 14 10.120564 1 Li s + 73 -9.818683 5 Li s 131 -9.814990 7 Li s + 33 6.473304 2 H s 53 6.463266 4 H s + 43 4.948931 3 H s 150 4.828269 8 H s - Vector 59 Occ=0.000000D+00 E= 1.109770D-01 - MO Center= -1.9D-02, -5.0D-01, -2.1D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.114947D-01 + MO Center= -1.0D-02, -4.5D-01, -1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.644570 6 Li s 14 47.184047 1 Li s - 10 12.103485 1 Li s 98 -12.011219 6 Li s - 15 5.344021 1 Li px 17 5.272843 1 Li pz - 103 5.259130 6 Li px 105 5.147938 6 Li pz - 104 -4.291605 6 Li py 11 4.105567 1 Li px + 14 47.929984 1 Li s 102 -48.099248 6 Li s + 10 12.461624 1 Li s 98 -12.426421 6 Li s + 15 5.381392 1 Li px 17 5.320437 1 Li pz + 103 5.259393 6 Li px 105 5.159807 6 Li pz + 104 -4.302158 6 Li py 11 4.191922 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.233909D-01 - MO Center= 6.3D-04, 2.2D-02, 2.0D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.259344D-01 + MO Center= -9.1D-04, 1.8D-01, 2.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.953494 6 Li s 73 -4.297700 5 Li s - 131 -4.261568 7 Li s 14 3.827354 1 Li s - 69 -3.381285 5 Li s 127 -3.390795 7 Li s - 98 2.773982 6 Li s 10 2.494582 1 Li s - 65 2.293913 5 Li s 123 2.293115 7 Li s + 102 4.796748 6 Li s 73 -4.467792 5 Li s + 131 -4.478398 7 Li s 14 4.318765 1 Li s + 65 2.640891 5 Li s 123 2.649612 7 Li s + 127 -2.441191 7 Li s 69 -2.422856 5 Li s + 126 -2.376310 7 Li pz 66 -2.328121 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.652241D-01 - MO Center= -1.9D-03, -5.8D-01, -5.5D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.673642D-01 + MO Center= -7.0D-03, -6.6D-01, -1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.058102 6 Li s 73 -8.097545 5 Li s - 131 -8.105326 7 Li s 14 7.697503 1 Li s - 69 -5.884049 5 Li s 127 -5.884695 7 Li s - 98 4.781424 6 Li s 10 4.408066 1 Li s - 100 2.588138 6 Li py 12 2.450866 1 Li py + 102 7.873750 6 Li s 14 7.312555 1 Li s + 73 -7.309951 5 Li s 131 -7.327082 7 Li s + 69 -6.642127 5 Li s 127 -6.653116 7 Li s + 98 5.548658 6 Li s 10 5.354174 1 Li s + 100 2.824242 6 Li py 12 2.699637 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.705796D-01 - MO Center= 8.0D-03, 4.5D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.711232D-01 + MO Center= 1.0D-02, 5.4D-01, 9.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.798559 5 Li dxy 145 -0.792878 7 Li dyz - 142 -0.766958 7 Li dxy 87 0.751367 5 Li dyz - 88 0.438041 5 Li dzz 141 -0.433919 7 Li dxx - 83 -0.401647 5 Li dxx 146 0.398380 7 Li dzz - 116 0.291314 6 Li dyz 28 -0.286369 1 Li dyz + 84 0.784789 5 Li dxy 145 -0.774077 7 Li dyz + 142 -0.750442 7 Li dxy 87 0.732244 5 Li dyz + 88 0.475361 5 Li dzz 141 -0.472213 7 Li dxx + 83 -0.440185 5 Li dxx 146 0.435933 7 Li dzz + 116 0.243019 6 Li dyz 113 -0.240577 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.884359D-01 - MO Center= -1.8D-02, -7.4D-01, -2.2D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.925905D-01 + MO Center= -2.9D-02, -7.2D-01, -2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.580366 1 Li s 102 -4.581346 6 Li s - 98 2.728778 6 Li s 10 -2.527054 1 Li s - 42 2.300435 3 H s 149 -2.294030 8 H s - 150 -1.829829 8 H s 43 1.813142 3 H s - 27 -0.849752 1 Li dyy 115 0.841627 6 Li dyy + 14 5.923464 1 Li s 102 -5.936445 6 Li s + 98 2.755265 6 Li s 10 -2.494635 1 Li s + 42 2.332755 3 H s 149 -2.305809 8 H s + 43 2.045926 3 H s 150 -2.042846 8 H s + 27 -0.909547 1 Li dyy 97 -0.913429 6 Li pz - Vector 64 Occ=0.000000D+00 E= 1.949399D-01 - MO Center= -1.8D-02, -2.6D-01, -1.9D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.945003D-01 + MO Center= -7.2D-03, -2.7D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.657879 6 Li pz 95 -0.640021 6 Li px - 9 -0.605329 1 Li pz 7 0.592234 1 Li px - 28 0.570759 1 Li dyz 25 -0.559056 1 Li dxy - 88 0.543119 5 Li dzz 141 -0.543799 7 Li dxx - 116 -0.523808 6 Li dyz 83 -0.521001 5 Li dxx + 95 -0.686695 6 Li px 97 0.684174 6 Li pz + 9 -0.677532 1 Li pz 7 0.661228 1 Li px + 28 0.573272 1 Li dyz 25 -0.557932 1 Li dxy + 113 0.530582 6 Li dxy 116 -0.532528 6 Li dyz + 83 -0.506201 5 Li dxx 88 0.501510 5 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.967649D-01 - MO Center= 1.7D-02, 3.3D-01, 1.6D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.971342D-01 + MO Center= 9.1D-03, 3.6D-01, 7.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.170139 4 H s 33 3.153307 2 H s - 73 -3.141503 5 Li s 131 3.150759 7 Li s - 127 -1.020777 7 Li s 69 1.010831 5 Li s - 65 0.822878 5 Li s 123 -0.821791 7 Li s - 52 -0.811841 4 H s 32 0.798167 2 H s + 73 -2.988292 5 Li s 131 2.998585 7 Li s + 33 2.885988 2 H s 53 -2.895120 4 H s + 69 0.841221 5 Li s 127 -0.817572 7 Li s + 32 0.807029 2 H s 52 -0.803859 4 H s + 65 0.778900 5 Li s 123 -0.775695 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.229878D-01 - MO Center= -7.7D-03, -4.9D-01, -8.4D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.253270D-01 + MO Center= -7.0D-03, -4.1D-01, -9.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.984029 5 Li s 131 -6.994567 7 Li s - 33 -5.301550 2 H s 53 5.291061 4 H s - 69 -2.142447 5 Li s 127 2.122293 7 Li s - 32 -1.892775 2 H s 52 1.866604 4 H s - 65 -1.645722 5 Li s 123 1.651899 7 Li s + 73 5.918766 5 Li s 131 -5.924603 7 Li s + 33 -4.491463 2 H s 53 4.491711 4 H s + 69 -1.876621 5 Li s 127 1.884382 7 Li s + 32 -1.636931 2 H s 52 1.642305 4 H s + 65 -1.375677 5 Li s 123 1.376284 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.307302D-01 - MO Center= 1.1D-02, -4.1D-01, 8.8D-03, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.307852D-01 + MO Center= 2.2D-02, -3.8D-01, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.038128 6 Li s 10 6.818462 1 Li s - 32 -5.660144 2 H s 52 -5.672105 4 H s - 69 -5.514077 5 Li s 127 -5.520628 7 Li s - 53 -3.248462 4 H s 33 -3.218898 2 H s - 125 -2.429421 7 Li py 67 -2.411441 5 Li py + 98 6.250648 6 Li s 10 6.203470 1 Li s + 32 -5.358230 2 H s 52 -5.349315 4 H s + 69 -4.995935 5 Li s 127 -4.981472 7 Li s + 125 -2.430604 7 Li py 33 -2.418393 2 H s + 53 -2.423921 4 H s 67 -2.410981 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.486283D-01 - MO Center= -2.7D-02, -2.4D-01, -3.3D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.459747D-01 + MO Center= -2.0D-02, -1.1D-01, -2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.096729 1 Li s 73 -7.525946 5 Li s - 131 -7.513230 7 Li s 102 7.126232 6 Li s - 65 2.463273 5 Li s 123 2.462729 7 Li s - 126 -2.127638 7 Li pz 66 -2.085956 5 Li px - 68 2.066451 5 Li pz 96 -2.052075 6 Li py + 14 9.049363 1 Li s 131 -8.664314 7 Li s + 73 -8.618499 5 Li s 102 8.148621 6 Li s + 65 3.693728 5 Li s 123 3.710587 7 Li s + 127 3.589241 7 Li s 69 3.568786 5 Li s + 126 -3.250811 7 Li pz 66 -3.184141 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.514499D-01 - MO Center= 1.0D-02, -8.6D-01, 5.5D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.525801D-01 + MO Center= -1.5D-03, -8.4D-01, -5.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.827010 6 Li s 14 30.364037 1 Li s - 94 7.639236 6 Li s 6 -7.511483 1 Li s - 95 -5.865865 6 Li px 7 -5.832581 1 Li px - 9 -5.751200 1 Li pz 97 -5.766033 6 Li pz - 15 3.315390 1 Li px 17 3.272859 1 Li pz + 102 -31.841010 6 Li s 14 31.566645 1 Li s + 94 7.872200 6 Li s 6 -7.802422 1 Li s + 7 -6.003456 1 Li px 95 -5.999153 6 Li px + 9 -5.917524 1 Li pz 97 -5.887613 6 Li pz + 15 3.434734 1 Li px 17 3.393139 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.557561D-01 - MO Center= -3.3D-03, 2.4D-01, -6.0D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.557192D-01 + MO Center= -5.9D-03, 8.8D-02, -3.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.380938 5 Li s 127 7.371302 7 Li s - 10 -3.351897 1 Li s 98 -3.140978 6 Li s - 43 -3.103324 3 H s 150 -2.985831 8 H s - 73 -2.919644 5 Li s 131 -2.923094 7 Li s - 65 2.901888 5 Li s 123 2.903839 7 Li s + 69 7.786199 5 Li s 127 7.789447 7 Li s + 10 -3.497104 1 Li s 98 -3.318996 6 Li s + 43 -3.127779 3 H s 150 -2.994390 8 H s + 33 -2.549115 2 H s 53 -2.552248 4 H s + 65 2.055498 5 Li s 123 2.058653 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.679368D-01 - MO Center= -5.0D-03, 7.2D-01, 8.3D-04, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.625132D-01 + MO Center= 1.3D-02, 8.2D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.410829 5 Li s 131 -5.424233 7 Li s - 127 -4.129835 7 Li s 69 4.099950 5 Li s - 53 2.432774 4 H s 33 -2.418995 2 H s - 72 1.808684 5 Li pz 128 -1.795354 7 Li px - 130 1.586888 7 Li pz 70 -1.553485 5 Li px + 131 -5.789767 7 Li s 73 5.733195 5 Li s + 69 4.591780 5 Li s 127 -4.601890 7 Li s + 33 -2.308614 2 H s 53 2.302925 4 H s + 72 1.844858 5 Li pz 130 1.839738 7 Li pz + 128 -1.820383 7 Li px 70 -1.801297 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.693294D-01 - MO Center= 1.5D-02, -5.3D-01, 1.3D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.689889D-01 + MO Center= -7.1D-03, -5.9D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -1.530516 7 Li s 73 1.501987 5 Li s - 69 1.134851 5 Li s 127 -1.099371 7 Li s - 24 1.019745 1 Li dxx 29 -1.020775 1 Li dzz - 112 0.996941 6 Li dxx 117 -0.998671 6 Li dzz - 70 -0.894177 5 Li px 130 0.888571 7 Li pz + 112 1.064081 6 Li dxx 117 -1.065869 6 Li dzz + 24 1.056871 1 Li dxx 29 -1.054023 1 Li dzz + 70 -0.501961 5 Li px 130 0.500699 7 Li pz + 9 -0.406463 1 Li pz 97 0.400893 6 Li pz + 128 0.400313 7 Li px 7 0.397522 1 Li px - Vector 73 Occ=0.000000D+00 E= 2.912592D-01 - MO Center= -1.1D-01, 4.0D-01, -1.0D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.901957D-01 + MO Center= -7.1D-02, 3.5D-01, -6.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.695131 1 Li s 73 -6.086256 5 Li s - 131 -6.051126 7 Li s 102 -4.923724 6 Li s - 65 3.867817 5 Li s 123 3.869180 7 Li s - 6 -3.738747 1 Li s 8 -3.530483 1 Li py - 126 -3.426000 7 Li pz 66 -3.375133 5 Li px + 14 12.408460 1 Li s 131 -7.103970 7 Li s + 73 -7.053049 5 Li s 65 4.297649 5 Li s + 123 4.313771 7 Li s 8 -3.859316 1 Li py + 126 -3.828345 7 Li pz 66 -3.751781 5 Li px + 96 -3.517176 6 Li py 68 3.317608 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.923811D-01 - MO Center= 1.1D-01, 5.8D-02, 1.1D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.916299D-01 + MO Center= 7.4D-02, 5.8D-02, 7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.182987 6 Li s 14 -16.563971 1 Li s - 94 -4.967700 6 Li s 95 4.079959 6 Li px - 97 4.004451 6 Li pz 98 -3.628954 6 Li s - 131 -3.417713 7 Li s 73 -3.397845 5 Li s - 6 3.213963 1 Li s 43 3.044650 3 H s + 102 22.648688 6 Li s 14 -18.762955 1 Li s + 94 -4.926155 6 Li s 95 4.029102 6 Li px + 97 3.951378 6 Li pz 6 3.836441 1 Li s + 7 3.293108 1 Li px 9 3.240282 1 Li pz + 98 -3.194127 6 Li s 43 3.043589 3 H s - Vector 75 Occ=0.000000D+00 E= 2.996847D-01 - MO Center= -1.5D-02, -1.3D-01, -1.6D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.017167D-01 + MO Center= -1.8D-02, -1.4D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.417793 1 Li s 102 -9.112547 6 Li s - 10 -7.732894 1 Li s 98 7.764928 6 Li s - 149 -3.409910 8 H s 42 3.130795 3 H s - 6 -1.757726 1 Li s 7 -1.635687 1 Li px - 9 -1.615575 1 Li pz 95 -1.546330 6 Li px + 14 10.235861 1 Li s 102 -10.098375 6 Li s + 98 8.384280 6 Li s 10 -8.342363 1 Li s + 149 -3.335659 8 H s 42 3.098176 3 H s + 6 -1.937104 1 Li s 7 -1.759857 1 Li px + 9 -1.736868 1 Li pz 94 1.704085 6 Li s - Vector 76 Occ=0.000000D+00 E= 3.148255D-01 - MO Center= 2.9D-02, 2.4D-01, 2.6D-02, r^2= 9.5D+00 + Vector 76 Occ=0.000000D+00 E= 3.183614D-01 + MO Center= 3.0D-02, 5.2D-01, 2.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.836358 5 Li s 127 4.833699 7 Li s - 43 -4.153162 3 H s 14 4.100616 1 Li s - 73 -4.027047 5 Li s 150 -4.041613 8 H s - 102 4.017112 6 Li s 131 -3.968970 7 Li s - 10 -3.500548 1 Li s 98 -2.998851 6 Li s + 127 -5.462403 7 Li s 69 -5.432507 5 Li s + 43 5.090874 3 H s 150 4.936716 8 H s + 10 3.296149 1 Li s 14 -2.792798 1 Li s + 98 2.685048 6 Li s 73 2.622879 5 Li s + 131 2.587850 7 Li s 52 -2.524757 4 H s - Vector 77 Occ=0.000000D+00 E= 3.273077D-01 - MO Center= -6.8D-03, -5.3D-01, -5.6D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.225560D-01 + MO Center= -2.0D-03, -2.8D-01, -5.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.361542 5 Li s 131 -9.371502 7 Li s - 32 3.389983 2 H s 52 -3.367818 4 H s - 97 -2.985139 6 Li pz 95 2.956103 6 Li px - 9 -2.922505 1 Li pz 7 2.880698 1 Li px - 68 -2.079778 5 Li pz 126 -2.085631 7 Li pz + 73 11.435000 5 Li s 131 -11.488757 7 Li s + 97 -3.084661 6 Li pz 9 -3.054580 1 Li pz + 95 3.036896 6 Li px 7 2.987608 1 Li px + 32 2.570731 2 H s 52 -2.544867 4 H s + 126 -2.440495 7 Li pz 66 2.404724 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.409778D-01 - MO Center= -8.4D-04, 1.2D+00, 5.7D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.450094D-01 + MO Center= -1.9D-03, 9.1D-01, 1.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.442937 5 Li s 131 -9.461732 7 Li s - 32 -4.850975 2 H s 52 4.858150 4 H s - 67 4.157955 5 Li py 125 -4.153367 7 Li py - 65 -3.885153 5 Li s 123 3.889213 7 Li s - 69 -2.435762 5 Li s 127 2.437920 7 Li s + 73 8.329297 5 Li s 131 -8.362615 7 Li s + 32 -4.543346 2 H s 52 4.544917 4 H s + 65 -3.795998 5 Li s 123 3.795886 7 Li s + 67 3.715562 5 Li py 125 -3.721536 7 Li py + 69 -2.901731 5 Li s 127 2.884480 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.562879D-01 - MO Center= -1.2D-01, -4.9D-01, -1.3D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.583913D-01 + MO Center= -9.8D-02, -1.4D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.168625 7 Li s 73 7.122612 5 Li s - 69 -3.640299 5 Li s 127 3.625088 7 Li s - 65 -2.237229 5 Li s 123 2.236297 7 Li s - 32 1.850575 2 H s 52 -1.858536 4 H s - 68 -1.829987 5 Li pz 124 1.785307 7 Li px + 131 -6.602137 7 Li s 73 6.512988 5 Li s + 69 -3.398489 5 Li s 127 3.371474 7 Li s + 65 -1.888627 5 Li s 123 1.878843 7 Li s + 68 -1.815658 5 Li pz 124 1.776773 7 Li px + 66 1.429578 5 Li px 126 -1.419514 7 Li pz - Vector 80 Occ=0.000000D+00 E= 3.600597D-01 - MO Center= 1.1D-01, -6.1D-01, 1.3D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.594869D-01 + MO Center= 1.2D-01, -5.1D-01, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.997943 7 Li s 99 -1.333559 6 Li px - 101 1.274483 6 Li pz 103 1.169271 6 Li px - 9 1.155507 1 Li pz 7 -1.110685 1 Li px - 11 1.090659 1 Li px 13 -1.055830 1 Li pz - 105 -1.059314 6 Li pz 15 -0.876578 1 Li px + 73 1.912065 5 Li s 131 -1.822576 7 Li s + 101 -1.425199 6 Li pz 99 1.375612 6 Li px + 7 1.336928 1 Li px 9 -1.339698 1 Li pz + 103 -1.214958 6 Li px 105 1.202613 6 Li pz + 66 1.134564 5 Li px 126 -1.133200 7 Li pz - Vector 81 Occ=0.000000D+00 E= 3.609665D-01 - MO Center= -2.0D-02, -2.0D-01, -7.7D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.610462D-01 + MO Center= 1.1D-02, 9.5D-01, 5.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.973040 1 Li s 73 -7.688451 5 Li s - 131 -7.417485 7 Li s 102 5.631849 6 Li s - 53 3.346157 4 H s 33 3.314904 2 H s - 98 -3.088186 6 Li s 32 -2.546445 2 H s - 52 -2.505668 4 H s 67 -2.214309 5 Li py + 102 6.999312 6 Li s 73 -5.091269 5 Li s + 131 -4.893333 7 Li s 14 3.273338 1 Li s + 149 3.097531 8 H s 42 2.792267 3 H s + 67 -1.943929 5 Li py 125 -1.943917 7 Li py + 126 1.260204 7 Li pz 66 1.200985 5 Li px - Vector 82 Occ=0.000000D+00 E= 3.625825D-01 - MO Center= 6.9D-02, 2.7D-02, 1.0D-01, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.637050D-01 + MO Center= -3.4D-02, 9.1D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.295965 6 Li s 14 -13.194962 1 Li s - 10 -4.473683 1 Li s 98 3.452071 6 Li s - 103 -2.434099 6 Li px 105 -2.401661 6 Li pz - 131 -2.074916 7 Li s 15 -2.056908 1 Li px - 17 -1.977636 1 Li pz 73 -1.901124 5 Li s + 14 16.696770 1 Li s 102 -15.051209 6 Li s + 98 -3.613186 6 Li s 10 3.592062 1 Li s + 15 2.430145 1 Li px 17 2.394150 1 Li pz + 103 2.252122 6 Li px 105 2.249598 6 Li pz + 12 1.821647 1 Li py 100 -1.793248 6 Li py - Vector 83 Occ=0.000000D+00 E= 3.670828D-01 - MO Center= -1.7D-02, 6.7D-01, -5.8D-03, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.696529D-01 + MO Center= 1.7D-02, -5.1D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.625813 1 Li s 73 -7.839301 5 Li s - 131 -7.801835 7 Li s 102 6.466164 6 Li s - 42 3.471780 3 H s 149 3.192766 8 H s - 67 -2.390031 5 Li py 125 -2.397872 7 Li py - 98 -2.190449 6 Li s 94 -1.587436 6 Li s + 102 10.584077 6 Li s 14 9.870135 1 Li s + 73 -9.832926 5 Li s 131 -9.826590 7 Li s + 98 -2.970659 6 Li s 33 2.861567 2 H s + 53 2.854899 4 H s 125 -2.784196 7 Li py + 42 2.761254 3 H s 67 -2.772904 5 Li py - Vector 84 Occ=0.000000D+00 E= 3.875109D-01 - MO Center= -3.2D-04, -6.7D-01, -7.8D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.886756D-01 + MO Center= 5.7D-03, -6.2D-01, -8.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.734777 6 Li s 14 3.182744 1 Li s - 33 -3.127130 2 H s 53 -3.140475 4 H s - 73 -3.085807 5 Li s 131 -3.090654 7 Li s - 6 -2.499875 1 Li s 94 -2.269596 6 Li s - 10 -2.170091 1 Li s 127 1.465849 7 Li s + 10 8.836004 1 Li s 98 -8.065625 6 Li s + 8 3.493903 1 Li py 96 -3.102544 6 Li py + 99 2.536784 6 Li px 101 2.492364 6 Li pz + 42 2.434457 3 H s 11 2.285977 1 Li px + 13 2.253474 1 Li pz 66 1.952824 5 Li px - Vector 85 Occ=0.000000D+00 E= 3.891996D-01 - MO Center= -3.0D-02, -6.3D-01, -4.5D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.896968D-01 + MO Center= -4.6D-02, -7.0D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -8.552547 6 Li s 10 8.323088 1 Li s - 8 3.372579 1 Li py 96 -3.318526 6 Li py - 149 -2.929313 8 H s 42 2.520276 3 H s - 11 2.481236 1 Li px 13 2.445607 1 Li pz - 99 2.404329 6 Li px 101 2.368754 6 Li pz + 98 3.616524 6 Li s 33 3.397643 2 H s + 53 3.397819 4 H s 94 2.513994 6 Li s + 14 -2.294743 1 Li s 102 -2.188818 6 Li s + 69 -2.030968 5 Li s 127 -2.037687 7 Li s + 149 1.977367 8 H s 73 1.950231 5 Li s - Vector 86 Occ=0.000000D+00 E= 3.954220D-01 - MO Center= -9.6D-03, 4.8D-01, 1.5D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.931237D-01 + MO Center= -2.5D-02, -4.9D-01, -3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.839813 5 Li px 126 -1.819431 7 Li pz - 124 -1.658922 7 Li px 68 1.611283 5 Li pz - 97 1.419675 6 Li pz 95 -1.398046 6 Li px - 116 1.402894 6 Li dyz 113 -1.391472 6 Li dxy - 28 -1.211108 1 Li dyz 142 1.206581 7 Li dxy + 52 -7.770121 4 H s 32 7.727203 2 H s + 97 -2.542918 6 Li pz 95 2.492565 6 Li px + 9 -2.383665 1 Li pz 7 2.361817 1 Li px + 24 1.507988 1 Li dxx 29 -1.509435 1 Li dzz + 112 -1.497892 6 Li dxx 117 1.480628 6 Li dzz - Vector 87 Occ=0.000000D+00 E= 3.985516D-01 - MO Center= -4.5D-03, -2.5D-01, 1.8D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.950419D-01 + MO Center= 2.6D-02, 4.4D-01, 2.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.804686 2 H s 52 -6.817969 4 H s - 9 -2.468480 1 Li pz 7 2.436297 1 Li px - 97 -2.132210 6 Li pz 95 2.095548 6 Li px - 33 -1.612220 2 H s 53 1.587944 4 H s - 24 1.314278 1 Li dxx 29 -1.311948 1 Li dzz + 124 -1.780507 7 Li px 68 1.758628 5 Li pz + 66 1.736808 5 Li px 126 -1.712082 7 Li pz + 28 -1.416663 1 Li dyz 9 -1.397142 1 Li pz + 25 1.385044 1 Li dxy 7 1.372644 1 Li px + 116 1.287108 6 Li dyz 113 -1.277024 6 Li dxy - Vector 88 Occ=0.000000D+00 E= 4.114365D-01 - MO Center= 1.6D-02, -6.2D-01, 1.6D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.103894D-01 + MO Center= 3.8D-02, -2.0D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.824678 6 Li s 149 -3.604226 8 H s - 42 3.389455 3 H s 10 -3.226643 1 Li s - 14 -2.506746 1 Li s 102 2.237543 6 Li s - 150 1.853647 8 H s 43 -1.453262 3 H s - 27 1.213890 1 Li dyy 66 1.194475 5 Li px + 149 -4.589676 8 H s 42 4.359998 3 H s + 14 -3.671600 1 Li s 98 3.209803 6 Li s + 102 3.205303 6 Li s 10 -2.455681 1 Li s + 150 2.429184 8 H s 43 -1.870404 3 H s + 66 1.331005 5 Li px 126 1.312768 7 Li pz - Vector 89 Occ=0.000000D+00 E= 4.158944D-01 - MO Center= -2.1D-02, -3.4D-01, -2.2D-02, r^2= 9.0D+00 + Vector 89 Occ=0.000000D+00 E= 4.111982D-01 + MO Center= -1.1D-02, -2.2D-01, -6.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.781127 4 H s 73 -3.770569 5 Li s - 33 3.745706 2 H s 131 3.735514 7 Li s - 32 3.103923 2 H s 52 -3.076431 4 H s - 67 -1.899655 5 Li py 125 1.908747 7 Li py - 144 -1.596806 7 Li dyy 86 1.584701 5 Li dyy + 33 3.587838 2 H s 53 -3.593273 4 H s + 73 -2.130616 5 Li s 131 2.097553 7 Li s + 67 -1.940232 5 Li py 125 1.940671 7 Li py + 86 1.744803 5 Li dyy 144 -1.747910 7 Li dyy + 32 1.589641 2 H s 52 -1.593903 4 H s - Vector 90 Occ=0.000000D+00 E= 4.205975D-01 - MO Center= -1.1D-02, 2.6D-01, -1.1D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.179997D-01 + MO Center= -3.4D-02, 2.7D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.397550 5 Li s 127 11.411452 7 Li s - 10 -7.318559 1 Li s 98 -7.031152 6 Li s - 43 -5.583168 3 H s 150 -5.335928 8 H s - 130 -2.358600 7 Li pz 70 -2.311705 5 Li px - 72 2.284177 5 Li pz 123 2.282201 7 Li s + 69 11.411195 5 Li s 127 11.435193 7 Li s + 10 -7.296693 1 Li s 98 -6.789095 6 Li s + 43 -5.949448 3 H s 150 -5.599165 8 H s + 131 -2.753717 7 Li s 73 -2.733400 5 Li s + 14 2.709614 1 Li s 102 2.433244 6 Li s - Vector 91 Occ=0.000000D+00 E= 4.357502D-01 - MO Center= -2.0D-02, -1.6D-01, -3.4D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.384758D-01 + MO Center= -3.1D-02, -8.6D-02, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.916774 1 Li s 69 -2.926376 5 Li s - 127 -2.888957 7 Li s 98 2.695927 6 Li s - 42 -2.398355 3 H s 149 -2.327038 8 H s - 14 -2.314832 1 Li s 73 2.304603 5 Li s - 131 2.224971 7 Li s 102 -2.115365 6 Li s + 14 3.034359 1 Li s 149 2.845367 8 H s + 73 -2.828078 5 Li s 131 -2.831385 7 Li s + 10 -2.740106 1 Li s 42 2.702701 3 H s + 102 2.566852 6 Li s 98 -2.414816 6 Li s + 69 2.216953 5 Li s 127 2.221353 7 Li s - Vector 92 Occ=0.000000D+00 E= 4.362785D-01 - MO Center= -2.6D-02, -7.6D-01, -1.9D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.394070D-01 + MO Center= -1.2D-02, -7.0D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -3.283941 6 Li px 7 3.224826 1 Li px - 97 3.222823 6 Li pz 9 -3.181877 1 Li pz - 116 2.107520 6 Li dyz 28 -2.022515 1 Li dyz - 113 -1.970043 6 Li dxy 25 1.864680 1 Li dxy - 68 1.768593 5 Li pz 126 -1.766319 7 Li pz + 9 -3.373198 1 Li pz 97 3.388478 6 Li pz + 7 3.307685 1 Li px 95 -3.289837 6 Li px + 116 2.117523 6 Li dyz 113 -2.089230 6 Li dxy + 25 2.036446 1 Li dxy 28 -1.977042 1 Li dyz + 66 1.684388 5 Li px 124 -1.664067 7 Li px - Vector 93 Occ=0.000000D+00 E= 4.540906D-01 - MO Center= 1.1D-02, 6.5D-01, 1.6D-02, r^2= 9.7D+00 + Vector 93 Occ=0.000000D+00 E= 4.430384D-01 + MO Center= 2.2D-02, 6.2D-01, 3.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 5.101859 3 H s 150 -4.775918 8 H s - 42 -3.295602 3 H s 149 2.982796 8 H s - 96 -2.909536 6 Li py 8 2.864071 1 Li py - 98 2.060427 6 Li s 115 -2.018930 6 Li dyy - 27 1.900472 1 Li dyy 102 -1.502169 6 Li s + 43 5.165537 3 H s 150 -4.819869 8 H s + 42 -3.725194 3 H s 102 -3.467421 6 Li s + 149 3.302066 8 H s 14 3.121345 1 Li s + 98 3.035569 6 Li s 10 -2.314544 1 Li s + 96 -2.182552 6 Li py 8 2.032401 1 Li py - Vector 94 Occ=0.000000D+00 E= 4.577481D-01 - MO Center= 9.1D-03, -2.5D-01, 9.3D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.580619D-01 + MO Center= 2.5D-03, -3.5D-01, 1.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.004940 5 Li s 131 -5.010824 7 Li s - 32 3.835948 2 H s 52 -3.842676 4 H s - 67 -3.477126 5 Li py 125 3.465644 7 Li py - 127 2.971276 7 Li s 69 -2.953073 5 Li s - 86 2.487511 5 Li dyy 144 -2.478600 7 Li dyy + 73 5.190950 5 Li s 131 -5.215322 7 Li s + 67 -3.090699 5 Li py 125 3.078151 7 Li py + 127 2.819087 7 Li s 69 -2.799699 5 Li s + 32 2.471790 2 H s 52 -2.482447 4 H s + 86 2.171435 5 Li dyy 33 -2.157900 2 H s - Vector 95 Occ=0.000000D+00 E= 4.707936D-01 - MO Center= -1.8D-02, -6.8D-01, -1.7D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.672691D-01 + MO Center= -1.5D-02, -5.2D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.234608 2 H s 52 5.233593 4 H s - 33 -3.797008 2 H s 53 -3.786999 4 H s - 10 2.882374 1 Li s 14 -2.876819 1 Li s - 102 -2.861017 6 Li s 73 2.792133 5 Li s - 131 2.777294 7 Li s 98 2.754872 6 Li s + 32 4.647911 2 H s 52 4.641796 4 H s + 33 -3.935673 2 H s 53 -3.920993 4 H s + 42 3.507651 3 H s 149 3.424800 8 H s + 102 -2.930101 6 Li s 14 -2.789602 1 Li s + 73 2.772651 5 Li s 131 2.761081 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.886858D-01 - MO Center= 3.6D-03, -3.9D-02, 3.2D-03, r^2= 8.5D+00 + Vector 96 Occ=0.000000D+00 E= 4.876127D-01 + MO Center= -1.8D-03, -3.4D-01, -4.1D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.436882 1 Li s 102 -7.469378 6 Li s - 149 4.231205 8 H s 42 -4.187150 3 H s - 6 2.946264 1 Li s 94 -2.877005 6 Li s - 43 2.759048 3 H s 10 2.637208 1 Li s - 150 -2.633352 8 H s 8 -2.611340 1 Li py + 14 7.770352 1 Li s 102 -7.789687 6 Li s + 42 -3.442406 3 H s 149 3.434349 8 H s + 8 -3.092644 1 Li py 6 3.026331 1 Li s + 94 -3.001225 6 Li s 96 3.012481 6 Li py + 10 2.727208 1 Li s 98 -2.671508 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.180155D-01 - MO Center= 2.0D-02, 3.6D-01, 2.1D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.208931D-01 + MO Center= 1.4D-02, 3.3D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.455234 6 Li s 67 4.089055 5 Li py - 73 4.079564 5 Li s 125 4.060994 7 Li py - 131 4.075306 7 Li s 14 -3.667809 1 Li s - 96 3.512014 6 Li py 8 3.224482 1 Li py - 126 2.740125 7 Li pz 66 2.678671 5 Li px + 102 4.578085 6 Li s 73 -4.256053 5 Li s + 131 -4.255346 7 Li s 67 -3.922572 5 Li py + 125 -3.894285 7 Li py 14 3.874568 1 Li s + 96 -3.731535 6 Li py 8 -3.464140 1 Li py + 126 -3.138296 7 Li pz 66 -3.068829 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.709452D-01 + MO Center= -2.0D-02, -8.7D-01, -2.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.241872 1 Li s 102 -21.999588 6 Li s + 7 -7.035992 1 Li px 9 -6.936876 1 Li pz + 95 -6.874981 6 Li px 97 -6.750555 6 Li pz + 6 -6.597562 1 Li s 94 6.539064 6 Li s + 26 -3.986321 1 Li dxz 114 3.872810 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.219592D-01 + MO Center= 4.3D-03, 4.0D-01, 9.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.330127 7 Li s 73 11.225507 5 Li s + 126 -3.959824 7 Li pz 66 3.845450 5 Li px + 68 -3.766292 5 Li pz 124 3.753767 7 Li px + 67 3.716391 5 Li py 125 -3.699077 7 Li py + 143 -2.691795 7 Li dxz 85 2.657093 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.385343D-01 + MO Center= 3.7D-03, 1.9D-01, 1.5D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.896126 1 Li s 102 7.844790 6 Li s + 73 -7.753466 5 Li s 131 -7.666863 7 Li s + 65 4.536286 5 Li s 123 4.548778 7 Li s + 96 -3.666933 6 Li py 8 -3.550034 1 Li py + 42 -3.517868 3 H s 126 -3.473868 7 Li pz + + Vector 101 Occ=0.000000D+00 E= 7.869385D-01 + MO Center= 3.1D-02, 1.0D+00, 3.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.301362 2 H s 52 -3.306710 4 H s + 67 -2.313554 5 Li py 125 2.305967 7 Li py + 73 -2.071496 5 Li s 131 2.069222 7 Li s + 86 1.720697 5 Li dyy 144 -1.709211 7 Li dyy + 145 -1.435615 7 Li dyz 84 1.403127 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.213820D-01 + MO Center= 6.4D-03, 2.2D-01, 4.8D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.013139 1 Li s 94 2.960488 6 Li s + 69 -2.876712 5 Li s 127 -2.874343 7 Li s + 42 2.287206 3 H s 149 2.153334 8 H s + 102 1.955743 6 Li s 126 1.919996 7 Li pz + 66 1.885850 5 Li px 68 -1.893291 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.307794D-01 + MO Center= -8.8D-03, 6.2D-01, 2.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.770877 6 Li pz 9 -0.764024 1 Li pz + 95 -0.759078 6 Li px 7 0.751227 1 Li px + 49 -0.639731 3 H pz 47 0.626725 3 H px + 156 0.617620 8 H pz 154 -0.607297 8 H px + 29 -0.561761 1 Li dzz 24 0.558316 1 Li dxx + + Vector 104 Occ=0.000000D+00 E= 8.437099D-01 + MO Center= 3.5D-03, -7.2D-01, 4.5D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.749131 2 H s 52 -2.758710 4 H s + 127 -0.932383 7 Li s 69 0.904262 5 Li s + 65 -0.875095 5 Li s 97 -0.875286 6 Li pz + 123 0.869143 7 Li s 95 0.849194 6 Li px + 9 -0.792884 1 Li pz 117 0.788672 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.445457D-01 + MO Center= -1.4D-03, -6.7D-01, -1.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.983892 6 Li s 14 2.835668 1 Li s + 98 2.610267 6 Li s 10 -2.544367 1 Li s + 94 -1.491207 6 Li s 6 1.404496 1 Li s + 43 1.363032 3 H s 150 -1.323299 8 H s + 115 1.256373 6 Li dyy 27 -1.164966 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.809181D-01 + MO Center= -1.1D-02, -2.6D-01, -1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.998973 1 Li pz 7 0.982940 1 Li px + 24 0.942164 1 Li dxx 29 -0.946091 1 Li dzz + 97 0.944746 6 Li pz 95 -0.931000 6 Li px + 112 0.906365 6 Li dxx 117 -0.904408 6 Li dzz + 57 0.531617 4 H px 39 -0.523055 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.017889D-01 + MO Center= 1.7D-02, 8.4D-01, 2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.664849 6 Li s 73 -3.471596 5 Li s + 131 -3.476027 7 Li s 14 3.411197 1 Li s + 43 -2.134548 3 H s 150 -2.078424 8 H s + 149 1.909656 8 H s 42 1.795374 3 H s + 6 1.551619 1 Li s 94 1.457366 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.503522D-01 + MO Center= -4.3D-03, -3.3D-01, -1.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.540540 2 H s 52 -4.546243 4 H s + 65 1.836293 5 Li s 123 -1.829611 7 Li s + 33 -1.800365 2 H s 53 1.785936 4 H s + 67 -1.354234 5 Li py 125 1.334179 7 Li py + 85 -1.166823 5 Li dxz 143 1.163617 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.610653D-01 + MO Center= 3.4D-02, 9.3D-01, 3.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.165237 1 Li s 102 -15.094826 6 Li s + 149 -2.841188 8 H s 42 2.751129 3 H s + 7 -2.510954 1 Li px 9 -2.475444 1 Li pz + 95 -2.294084 6 Li px 97 -2.243442 6 Li pz + 96 2.056824 6 Li py 8 -1.970655 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.643886D-01 + MO Center= -2.4D-02, -4.2D-01, -2.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.343612 6 Li s 14 -2.826092 1 Li s + 94 -2.511993 6 Li s 6 -1.916562 1 Li s + 69 1.846596 5 Li s 127 1.850538 7 Li s + 53 -1.326757 4 H s 33 -1.304056 2 H s + 27 1.170817 1 Li dyy 42 -1.044606 3 H s + + Vector 111 Occ=0.000000D+00 E= 1.055785D+00 + MO Center= -4.0D-04, -9.1D-02, 3.3D-04, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.963383 2 H s 52 3.958332 4 H s + 65 -3.960581 5 Li s 123 -3.962538 7 Li s + 69 2.630602 5 Li s 127 2.638306 7 Li s + 10 -2.195839 1 Li s 98 -2.167983 6 Li s + 149 1.938559 8 H s 42 1.889590 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.079277D+00 + MO Center= -1.4D-02, -8.5D-01, -1.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.346196 5 Li s 127 1.348091 7 Li s + 32 1.215482 2 H s 52 1.215135 4 H s + 108 -1.212163 6 Li dxz 20 -1.196606 1 Li dxz + 26 0.930796 1 Li dxz 43 -0.925237 3 H s + 98 -0.914446 6 Li s 114 0.917629 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.117369D+00 + MO Center= 1.5D-02, 5.5D-01, 2.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.644764 1 Li s 102 -5.579950 6 Li s + 148 -2.648793 8 H s 6 2.631984 1 Li s + 41 2.642206 3 H s 94 -2.554868 6 Li s + 10 1.664767 1 Li s 98 -1.636337 6 Li s + 149 -1.470156 8 H s 42 1.429857 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.144534D+00 + MO Center= 5.8D-03, -3.4D-01, 5.5D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.702485 1 Li dyz 110 0.698091 6 Li dyz + 19 0.686855 1 Li dxy 107 -0.689836 6 Li dxy + 136 -0.596609 7 Li dxy 78 0.585106 5 Li dxy + 81 0.587786 5 Li dyz 139 -0.568998 7 Li dyz + 116 -0.502334 6 Li dyz 113 0.493996 6 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.154530D+00 + MO Center= 5.2D-02, 5.2D-01, 4.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.365193 1 Li s 102 -3.997539 6 Li s + 98 -2.420328 6 Li s 10 1.999345 1 Li s + 41 -1.265995 3 H s 150 1.243167 8 H s + 148 1.235329 8 H s 94 -1.199476 6 Li s + 43 -1.185457 3 H s 115 0.983637 6 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.158975D+00 + MO Center= -3.7D-02, -3.6D-02, -4.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.738888 1 Li s 94 3.615432 6 Li s + 102 -3.371897 6 Li s 73 3.103116 5 Li s + 131 3.071146 7 Li s 14 -2.837705 1 Li s + 10 2.729113 1 Li s 98 2.397632 6 Li s + 65 -2.097710 5 Li s 123 -2.019000 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.167327D+00 + MO Center= -2.6D-02, -5.6D-02, -2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.878747 7 Li s 65 4.839600 5 Li s + 127 -2.282567 7 Li s 69 2.259949 5 Li s + 131 1.915497 7 Li s 73 -1.864828 5 Li s + 141 1.495508 7 Li dxx 88 -1.483375 5 Li dzz + 83 -1.472258 5 Li dxx 146 1.472188 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.201853D+00 + MO Center= 7.1D-03, -2.6D-01, 7.3D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.118472 6 Li dyz 113 -1.091532 6 Li dxy + 9 -1.077174 1 Li pz 7 1.070926 1 Li px + 97 1.068647 6 Li pz 25 1.059027 1 Li dxy + 28 -1.061520 1 Li dyz 95 -1.044394 6 Li px + 142 0.854667 7 Li dxy 84 -0.848315 5 Li dxy + + Vector 119 Occ=0.000000D+00 E= 1.212086D+00 + MO Center= 2.7D-03, 4.1D-01, 7.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.648104 7 Li s 73 -1.623783 5 Li s + 53 1.498000 4 H s 33 -1.481049 2 H s + 126 1.373292 7 Li pz 68 1.356115 5 Li pz + 124 -1.346283 7 Li px 66 -1.336005 5 Li px + 123 -1.214828 7 Li s 143 1.218171 7 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.227536D+00 + MO Center= 1.5D-02, -9.6D-01, 7.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.164046 6 Li s 14 4.785956 1 Li s + 94 3.480272 6 Li s 6 -3.389069 1 Li s + 98 3.287899 6 Li s 10 -2.814262 1 Li s + 96 1.662325 6 Li py 113 -1.466810 6 Li dxy + 95 -1.447306 6 Li px 116 -1.434208 6 Li dyz + + Vector 121 Occ=0.000000D+00 E= 1.229094D+00 + MO Center= -1.5D-02, 6.9D-01, -1.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.601588 5 Li s 127 5.601111 7 Li s + 65 3.585414 5 Li s 123 3.582693 7 Li s + 10 -3.334123 1 Li s 43 -3.310000 3 H s + 150 -3.074882 8 H s 98 -2.913529 6 Li s + 14 2.629187 1 Li s 73 -2.185738 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.286711D+00 + MO Center= -1.5D-02, -3.4D-01, 3.6D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.085219 6 Li s 14 3.067114 1 Li s + 94 2.013358 6 Li s 6 -1.910709 1 Li s + 96 1.129661 6 Li py 8 -1.077063 1 Li py + 10 -1.039270 1 Li s 98 0.989639 6 Li s + 148 -0.847858 8 H s 41 0.828227 3 H s + + Vector 123 Occ=0.000000D+00 E= 1.292182D+00 + MO Center= -1.7D-02, -4.4D-01, -1.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.683452 2 H s 53 2.678865 4 H s + 32 -2.201750 2 H s 52 -2.200510 4 H s + 94 1.427736 6 Li s 6 1.367035 1 Li s + 14 1.341575 1 Li s 131 -1.245801 7 Li s + 73 -1.234441 5 Li s 102 1.124261 6 Li s + + Vector 124 Occ=0.000000D+00 E= 1.298328D+00 + MO Center= 2.8D-02, 2.2D-01, 1.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.536244 5 Li dxx 82 -0.527059 5 Li dzz + 135 0.523219 7 Li dxx 140 -0.525797 7 Li dzz + 156 -0.497860 8 H pz 154 0.482529 8 H px + 18 0.459675 1 Li dxx 111 -0.453405 6 Li dzz + 23 -0.450723 1 Li dzz 47 -0.444718 3 H px + + Vector 125 Occ=0.000000D+00 E= 1.310723D+00 + MO Center= -1.6D-02, 1.0D-01, -1.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.258608 5 Li s 123 -1.255132 7 Li s + 69 -0.924057 5 Li s 127 0.927648 7 Li s + 79 -0.908468 5 Li dxz 137 0.907910 7 Li dxz + 33 -0.762655 2 H s 53 0.757149 4 H s + 22 -0.608915 1 Li dyz 19 0.598811 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.351332D+00 + MO Center= -1.8D-02, -9.2D-01, -3.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.800718 6 Li s 6 6.565012 1 Li s + 115 2.191856 6 Li dyy 27 -2.170308 1 Li dyy + 10 1.947453 1 Li s 98 -1.916474 6 Li s + 114 -1.657321 6 Li dxz 26 1.626214 1 Li dxz + 117 1.365771 6 Li dzz 29 -1.354031 1 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.354038D+00 + MO Center= 4.1D-03, -7.6D-02, 1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.520329 1 Li dxx 111 -0.518001 6 Li dzz + 106 0.506301 6 Li dxx 78 0.495840 5 Li dxy + 23 -0.490755 1 Li dzz 139 -0.479478 7 Li dyz + 136 -0.460986 7 Li dxy 49 -0.429558 3 H pz + 81 0.430560 5 Li dyz 47 0.414566 3 H px + + Vector 128 Occ=0.000000D+00 E= 1.355663D+00 + MO Center= -6.7D-04, 4.0D-02, 9.0D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.206788 1 Li s 65 -1.590765 5 Li s + 123 -1.596966 7 Li s 14 -1.570444 1 Li s + 73 1.437271 5 Li s 131 1.442739 7 Li s + 102 -1.358075 6 Li s 94 1.342193 6 Li s + 52 -0.817577 4 H s 32 -0.812709 2 H s + + Vector 129 Occ=0.000000D+00 E= 1.427814D+00 + MO Center= 1.7D-02, 8.8D-01, 2.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.452521 1 Li s 41 -4.409370 3 H s + 148 4.378238 8 H s 102 -4.258813 6 Li s + 150 -2.663095 8 H s 43 2.594672 3 H s + 154 -2.338604 8 H px 47 -2.320493 3 H px + 42 -2.295622 3 H s 149 2.306747 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.447516D+00 + MO Center= 1.8D-02, -7.1D-01, -5.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.491087 7 Li s 73 -4.060963 5 Li s + 123 2.801699 7 Li s 65 -2.181437 5 Li s + 144 -1.533357 7 Li dyy 146 -1.477437 7 Li dzz + 141 -1.439360 7 Li dxx 53 -1.430370 4 H s + 33 1.417046 2 H s 86 1.239125 5 Li dyy + + Vector 131 Occ=0.000000D+00 E= 1.448357D+00 + MO Center= -2.9D-02, -3.0D-01, 3.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.392140 1 Li s 94 3.308642 6 Li s + 65 2.857018 5 Li s 69 -2.270038 5 Li s + 73 2.269502 5 Li s 123 2.239857 7 Li s + 127 -2.097571 7 Li s 102 -2.018981 6 Li s + 10 1.822157 1 Li s 98 1.781534 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.474422D+00 + MO Center= 2.7D-03, 4.7D-01, 1.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.317376 5 Li s 131 -1.304570 7 Li s + 139 -0.799093 7 Li dyz 78 0.770504 5 Li dxy + 81 -0.745524 5 Li dyz 136 0.747067 7 Li dxy + 80 0.553560 5 Li dyy 138 -0.553401 7 Li dyy + 38 0.546170 2 H py 58 -0.544472 4 H py + + Vector 133 Occ=0.000000D+00 E= 1.583028D+00 + MO Center= -1.0D-03, 1.2D-01, -2.4D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.923559 5 Li s 123 12.909705 7 Li s + 6 11.519374 1 Li s 94 11.449616 6 Li s + 86 -4.752477 5 Li dyy 144 -4.748254 7 Li dyy + 83 -4.546264 5 Li dxx 88 -4.566812 5 Li dzz + 141 -4.552273 7 Li dxx 146 -4.553376 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.633604D+00 + MO Center= 1.7D-02, 8.3D-01, 1.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.777102 5 Li s 123 -16.739099 7 Li s + 86 -6.640797 5 Li dyy 144 6.617249 7 Li dyy + 83 -6.351658 5 Li dxx 88 -6.331688 5 Li dzz + 146 6.354762 7 Li dzz 141 6.304691 7 Li dxx + 61 -3.129418 5 Li s 119 3.121579 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.686441D+00 + MO Center= 2.5D-02, -4.5D-01, 3.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.255199 6 Li s 6 13.559872 1 Li s + 123 -9.018299 7 Li s 65 -8.937621 5 Li s + 115 -5.921864 6 Li dyy 112 -5.572574 6 Li dxx + 27 -5.543932 1 Li dyy 117 -5.568433 6 Li dzz + 24 -5.267672 1 Li dxx 29 -5.273157 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.701050D+00 + MO Center= -5.8D-02, -1.1D+00, -6.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.221711 1 Li s 102 -15.088771 6 Li s + 6 13.950888 1 Li s 94 -13.273081 6 Li s + 24 -6.676191 1 Li dxx 29 -6.654506 1 Li dzz + 112 6.388840 6 Li dxx 117 6.361732 6 Li dzz + 27 -6.073228 1 Li dyy 115 5.831193 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.227614D+00 + MO Center= 4.2D-02, 1.4D+00, 4.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.092297 8 H s 41 5.060544 3 H s + 94 2.811331 6 Li s 6 -2.719346 1 Li s + 42 -2.418227 3 H s 149 2.427436 8 H s + 150 -1.373940 8 H s 43 1.332379 3 H s + 154 1.306724 8 H px 47 1.299348 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.381669D+00 + MO Center= 1.3D-02, 6.0D-01, 1.3D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.051989 4 H s 32 2.040752 2 H s + 42 -1.737254 3 H s 149 -1.666587 8 H s + 41 1.366468 3 H s 148 1.273018 8 H s + 51 -1.236457 4 H s 31 -1.229782 2 H s + 43 1.119566 3 H s 131 1.073081 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.448307D+00 + MO Center= -1.1D-03, -5.5D-03, 1.9D-03, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.858993 6 Li s 73 -1.765986 5 Li s + 131 -1.768015 7 Li s 14 1.755226 1 Li s + 31 1.668357 2 H s 51 1.664753 4 H s + 42 -1.514702 3 H s 32 -1.466092 2 H s + 52 -1.462290 4 H s 149 -1.447347 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.460270D+00 + MO Center= -1.8D-02, -8.4D-01, -1.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.991503 2 H s 52 -2.988828 4 H s + 31 -2.087697 2 H s 51 2.086671 4 H s + 73 1.933145 5 Li s 131 -1.938485 7 Li s + 33 -1.336234 2 H s 53 1.334226 4 H s + 30 1.164858 2 H s 50 -1.164126 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.089580D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.764844 1 Li s 69 1.651464 5 Li s + 73 -1.647367 5 Li s 127 1.653710 7 Li s + 131 -1.653341 7 Li s 102 1.512718 6 Li s + 43 -1.169425 3 H s 10 -1.143055 1 Li s + 98 -1.141479 6 Li s 150 -1.105102 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.464221D+00 + MO Center= -1.4D-02, -8.9D-01, -2.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.726100 1 Li s 102 -1.732587 6 Li s + 6 -1.465622 1 Li s 94 1.444995 6 Li s + 98 -1.127803 6 Li s 10 1.104779 1 Li s + 54 0.656813 4 H px 34 0.653472 2 H px + 36 0.643840 2 H pz 56 0.645945 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.482008D+00 + MO Center= -2.2D-02, -9.1D-01, -1.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664643 2 H px 54 -0.659812 4 H px + 36 0.651873 2 H pz 56 -0.651618 4 H pz + 97 0.621134 6 Li pz 9 -0.616209 1 Li pz + 95 -0.613346 6 Li px 7 0.604804 1 Li px + 37 -0.585666 2 H px 57 0.581292 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.520098D+00 + MO Center= -1.8D-02, -9.3D-01, -2.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.196467 5 Li s 123 -1.198208 7 Li s + 73 -0.985004 5 Li s 131 0.984311 7 Li s + 55 0.791266 4 H py 35 -0.786350 2 H py + 58 -0.753118 4 H py 38 0.748734 2 H py + 67 -0.561543 5 Li py 125 0.558583 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.527485D+00 + MO Center= -8.8D-03, -4.9D-01, -9.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.006581 5 Li s 123 1.007992 7 Li s + 42 0.911202 3 H s 149 0.900676 8 H s + 35 0.835982 2 H py 55 0.836314 4 H py + 32 -0.801917 2 H s 52 -0.803807 4 H s + 38 -0.753271 2 H py 58 -0.753644 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.584065D+00 + MO Center= -1.5D-03, 7.5D-02, 7.4D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.542714 1 Li s 94 1.508167 6 Li s + 42 0.978650 3 H s 149 0.971284 8 H s + 98 -0.616255 6 Li s 10 -0.604922 1 Li s + 45 0.573857 3 H py 152 0.556983 8 H py + 36 -0.501559 2 H pz 43 -0.500259 3 H s + + Vector 147 Occ=0.000000D+00 E= 3.589152D+00 + MO Center= -6.8D-03, -6.5D-01, -1.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.679950 2 H s 52 -1.688208 4 H s + 123 -1.020723 7 Li s 65 1.013511 5 Li s + 56 0.546052 4 H pz 53 0.533484 4 H s + 33 -0.528890 2 H s 34 -0.531150 2 H px + 36 0.516750 2 H pz 54 -0.516963 4 H px + + Vector 148 Occ=0.000000D+00 E= 3.654023D+00 + MO Center= 3.7D-02, 1.4D+00, 4.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.630364 5 Li s 123 -1.634127 7 Li s + 153 -0.640947 8 H pz 46 -0.634810 3 H pz + 151 0.630550 8 H px 44 0.624027 3 H px + 32 0.614357 2 H s 52 -0.616800 4 H s + 73 -0.597354 5 Li s 131 0.599231 7 Li s + + Vector 149 Occ=0.000000D+00 E= 3.784593D+00 + MO Center= 3.4D-02, 1.6D+00, 4.1D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673458 3 H pz 153 0.664655 8 H pz + 44 0.661305 3 H px 151 -0.654095 8 H px + 49 0.646489 3 H pz 47 -0.636837 3 H px + 156 -0.639346 8 H pz 154 0.627146 8 H px + 124 0.159007 7 Li px 68 -0.154839 5 Li pz + + Vector 150 Occ=0.000000D+00 E= 3.788636D+00 + MO Center= 4.7D-02, 1.5D+00, 5.4D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.495193 6 Li s 14 4.373661 1 Li s + 94 1.324923 6 Li s 6 -1.246425 1 Li s + 149 -0.971377 8 H s 152 -0.945096 8 H py + 42 0.935081 3 H s 45 0.908788 3 H py + 155 0.872412 8 H py 48 -0.857477 3 H py + + Vector 151 Occ=0.000000D+00 E= 3.810531D+00 + MO Center= -5.1D-03, 9.5D-02, -1.4D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.234823 2 H s 52 2.230771 4 H s + 69 1.428602 5 Li s 127 1.431025 7 Li s + 42 1.250191 3 H s 149 1.205478 8 H s + 102 0.961421 6 Li s 43 -0.888683 3 H s + 14 0.881522 1 Li s 73 -0.856332 5 Li s + + Vector 152 Occ=0.000000D+00 E= 4.285910D+00 + MO Center= 5.9D-03, 6.2D-02, 1.9D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.583918 5 Li s 123 2.578304 7 Li s + 94 -1.642033 6 Li s 6 -1.604693 1 Li s + 60 -0.894351 5 Li s 118 -0.892090 7 Li s + 61 0.779969 5 Li s 119 0.778258 7 Li s + 89 0.738977 6 Li s 1 0.731617 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.331935D+00 + MO Center= -2.7D-02, -1.1D+00, -3.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.398782 1 Li s 94 -3.377518 6 Li s + 14 -2.001060 1 Li s 102 1.989384 6 Li s + 1 -1.162876 1 Li s 89 1.155508 6 Li s + 98 1.054267 6 Li s 2 1.045067 1 Li s + 10 -1.038882 1 Li s 90 -1.038861 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.337373D+00 + MO Center= 1.4D-02, 8.8D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.913912 5 Li s 123 -2.913930 7 Li s + 60 -1.154723 5 Li s 118 1.154918 7 Li s + 61 1.012193 5 Li s 119 -1.012679 7 Li s + 80 -0.702752 5 Li dyy 138 0.702473 7 Li dyy + 77 -0.682362 5 Li dxx 82 -0.684738 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.395812D+00 + MO Center= -7.8D-03, -3.6D-01, -5.5D-03, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.356807 1 Li s 94 2.353828 6 Li s + 123 2.044926 7 Li s 65 2.034608 5 Li s + 1 -0.884846 1 Li s 89 -0.887381 6 Li s + 2 0.718383 1 Li s 90 0.721261 6 Li s + 60 -0.716676 5 Li s 118 -0.719432 7 Li s + + Vector 156 Occ=0.000000D+00 E= 4.542171D+00 + MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.711109 6 Li s 14 1.682855 1 Li s + 41 -1.509112 3 H s 148 1.510475 8 H s + 42 -1.452270 3 H s 149 1.451839 8 H s + 43 1.072171 3 H s 47 -1.048010 3 H px + 150 -1.048186 8 H s 154 -1.053160 8 H px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284311D+00 - MO Center= 1.3D+00, 8.5D-01, -1.2D+00, r^2= 3.4D-01 + Vector 1 Occ=1.000000D+00 E=-2.286782D+00 + MO Center= 1.3D+00, 8.8D-01, -1.3D+00, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.615848 5 Li s 61 0.397921 5 Li s + 60 0.617168 5 Li s 61 0.398372 5 Li s + 65 0.074978 5 Li s 118 0.067997 7 Li s + 86 -0.053436 5 Li dyy 83 -0.051931 5 Li dxx + 88 -0.051871 5 Li dzz 119 0.044544 7 Li s + 66 0.031827 5 Li px 68 -0.031480 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.284199D+00 - MO Center= -1.2D+00, 8.4D-01, 1.3D+00, r^2= 3.4D-01 + Vector 2 Occ=1.000000D+00 E=-2.286642D+00 + MO Center= -1.2D+00, 8.6D-01, 1.3D+00, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.615882 7 Li s 119 0.397752 7 Li s + 118 0.617197 7 Li s 119 0.398235 7 Li s + 123 0.077592 7 Li s 60 -0.068278 5 Li s + 144 -0.054271 7 Li dyy 146 -0.052381 7 Li dzz + 141 -0.051770 7 Li dxx 61 -0.043402 5 Li s + 126 0.031427 7 Li pz 124 -0.029996 7 Li px - Vector 3 Occ=1.000000D+00 E=-2.267987D+00 - MO Center= -4.4D-01, -1.2D+00, -4.4D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.268499D+00 + MO Center= -2.9D-01, -1.2D+00, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527817 1 Li s 2 0.340960 1 Li s - 89 0.325361 6 Li s 90 0.211447 6 Li s + 1 0.498724 1 Li s 89 0.368445 6 Li s + 2 0.322065 1 Li s 90 0.238756 6 Li s + 6 0.073718 1 Li s 94 0.064527 6 Li s + 24 -0.044441 1 Li dxx 29 -0.044423 1 Li dzz + 27 -0.043424 1 Li dyy 102 -0.036826 6 Li s - Vector 4 Occ=1.000000D+00 E=-2.267275D+00 - MO Center= 4.0D-01, -1.2D+00, 3.8D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.267810D+00 + MO Center= 2.5D-01, -1.2D+00, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.528462 6 Li s 90 0.338714 6 Li s - 1 -0.326395 1 Li s 2 -0.207957 1 Li s - 14 -0.205586 1 Li s 102 0.206544 6 Li s + 89 0.499429 6 Li s 1 -0.369392 1 Li s + 90 0.319741 6 Li s 2 -0.235681 1 Li s + 14 -0.223165 1 Li s 102 0.222106 6 Li s + 98 0.072886 6 Li s 10 -0.064418 1 Li s + 112 -0.051143 6 Li dxx 117 -0.050791 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.552746D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.478905D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242367 3 H s 148 0.242635 8 H s - 40 0.191072 3 H s 147 0.191014 8 H s - 42 0.186033 3 H s 149 0.184788 8 H s + 41 0.241220 3 H s 148 0.241257 8 H s + 40 0.187465 3 H s 42 0.187147 3 H s + 147 0.187335 8 H s 149 0.185826 8 H s + 65 0.078564 5 Li s 123 0.078513 7 Li s + 69 0.072345 5 Li s 127 0.072415 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.651890D-01 - MO Center= -1.6D-02, -8.1D-01, -2.3D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.610117D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.244206 2 H s 52 0.244650 4 H s - 31 0.185524 2 H s 51 0.185935 4 H s - 6 0.176054 1 Li s 94 0.174488 6 Li s + 32 0.243801 2 H s 52 0.243838 4 H s + 31 0.187296 2 H s 51 0.187305 4 H s + 6 0.181270 1 Li s 94 0.180545 6 Li s + 30 0.147783 2 H s 50 0.147797 4 H s + 65 0.104148 5 Li s 123 0.104197 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.203318D-01 - MO Center= -2.0D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.205825D-01 + MO Center= -1.7D-02, -8.5D-01, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.263993 2 H s 52 -0.263567 4 H s - 31 0.209144 2 H s 51 -0.208830 4 H s - 30 0.162884 2 H s 50 -0.162618 4 H s + 32 0.262164 2 H s 52 -0.262181 4 H s + 31 0.209252 2 H s 51 -0.209220 4 H s + 30 0.161550 2 H s 50 -0.161539 4 H s + 65 -0.131984 5 Li s 123 0.131985 7 Li s + 73 -0.059523 5 Li s 131 0.059763 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.439530D-01 - MO Center= -6.0D-04, 3.0D-01, 6.8D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.469974D-01 + MO Center= 1.6D-03, 3.7D-01, 3.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.918681 6 Li s 14 0.894207 1 Li s - 42 0.320908 3 H s 149 -0.319255 8 H s - 10 0.278319 1 Li s 98 -0.279036 6 Li s - 6 0.256805 1 Li s 94 -0.255067 6 Li s + 102 -0.884672 6 Li s 14 0.868283 1 Li s + 42 0.326662 3 H s 149 -0.325180 8 H s + 10 0.276584 1 Li s 98 -0.277777 6 Li s + 6 0.250782 1 Li s 94 -0.249160 6 Li s + 43 0.130026 3 H s 150 -0.128688 8 H s - Vector 9 Occ=0.000000D+00 E=-1.194139D-01 - MO Center= -1.7D-02, -9.0D-01, -2.7D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.196447D-01 + MO Center= 2.5D-02, 6.2D-01, 9.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.263287 6 Li s 14 0.243906 1 Li s - 10 0.238920 1 Li s 98 0.230480 6 Li s - 33 0.170337 2 H s 53 0.170210 4 H s - 131 -0.161890 7 Li s 73 -0.161064 5 Li s + 65 0.190326 5 Li s 123 0.187652 7 Li s + 33 0.153792 2 H s 53 0.153251 4 H s + 69 0.140481 5 Li s 127 0.137605 7 Li s + 52 -0.122086 4 H s 32 -0.121169 2 H s + 126 0.113573 7 Li pz 66 0.111688 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.163568D-01 - MO Center= -4.0D-03, -6.7D-01, -2.0D-02, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.145231D-01 + MO Center= -3.9D-02, -2.1D+00, -5.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.383709 5 Li s 131 -0.379834 7 Li s - 14 0.373491 1 Li s 69 -0.366572 5 Li s - 127 -0.364427 7 Li s 102 0.358728 6 Li s - 65 -0.347290 5 Li s 123 -0.345010 7 Li s - 10 0.254196 1 Li s 98 0.254193 6 Li s + 14 0.445635 1 Li s 102 0.442751 6 Li s + 73 -0.408533 5 Li s 131 -0.405304 7 Li s + 69 -0.368037 5 Li s 127 -0.365163 7 Li s + 10 0.340240 1 Li s 98 0.333886 6 Li s + 65 -0.305948 5 Li s 123 -0.303341 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.099637D-01 - MO Center= 2.9D-02, 1.5D+00, 5.4D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.107172D-01 + MO Center= 2.5D-02, 1.5D+00, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.725086 5 Li s 131 -0.726550 7 Li s - 69 0.491544 5 Li s 127 -0.493050 7 Li s - 65 0.461834 5 Li s 123 -0.463407 7 Li s - 32 0.182445 2 H s 52 -0.182155 4 H s + 73 0.735098 5 Li s 131 -0.738072 7 Li s + 127 -0.510322 7 Li s 69 0.507258 5 Li s + 123 -0.462529 7 Li s 65 0.459979 5 Li s + 32 0.175011 2 H s 52 -0.174453 4 H s + 33 0.151929 2 H s 53 -0.152398 4 H s - Vector 12 Occ=0.000000D+00 E=-8.715933D-02 - MO Center= -2.1D-02, -1.9D-01, -2.1D-02, r^2= 1.3D+01 + Vector 12 Occ=0.000000D+00 E=-8.858120D-02 + MO Center= -1.8D-02, -1.4D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213680 1 Li pz 97 0.212411 6 Li pz - 7 0.210846 1 Li px 95 -0.209362 6 Li px - 13 -0.176805 1 Li pz 101 0.176614 6 Li pz - 11 0.174392 1 Li px 99 -0.174490 6 Li px - 124 0.162472 7 Li px 68 -0.161073 5 Li pz + 9 -0.213204 1 Li pz 97 0.211933 6 Li pz + 7 0.209594 1 Li px 95 -0.208281 6 Li px + 13 -0.173536 1 Li pz 101 0.173114 6 Li pz + 11 0.170682 1 Li px 99 -0.169948 6 Li px + 124 0.165801 7 Li px 66 -0.162135 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.387313D-02 - MO Center= -2.9D-01, -1.2D+00, -3.0D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.473167D-02 + MO Center= -2.8D-01, -1.2D+00, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.784437 1 Li s 102 -1.306185 6 Li s - 10 1.005199 1 Li s 98 -0.926708 6 Li s - 43 -0.853529 3 H s 150 0.779780 8 H s - 42 -0.354971 3 H s 6 0.336287 1 Li s - 149 0.325153 8 H s 94 -0.283786 6 Li s + 14 1.700995 1 Li s 102 -1.256415 6 Li s + 10 1.039536 1 Li s 98 -0.942298 6 Li s + 43 -0.874739 3 H s 150 0.808167 8 H s + 42 -0.348488 3 H s 6 0.344307 1 Li s + 149 0.320630 8 H s 94 -0.296604 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.176956D-02 - MO Center= 2.8D-01, 2.5D-01, 2.8D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.304266D-02 + MO Center= 2.6D-01, 3.2D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.902079 6 Li s 73 -1.664859 5 Li s - 131 -1.664864 7 Li s 14 1.411067 1 Li s - 98 0.480588 6 Li s 33 -0.465724 2 H s - 53 -0.466015 4 H s 150 -0.414529 8 H s - 16 0.290137 1 Li py 104 0.289132 6 Li py + 102 1.871217 6 Li s 73 -1.663765 5 Li s + 131 -1.669870 7 Li s 14 1.447952 1 Li s + 98 0.556223 6 Li s 33 -0.454496 2 H s + 53 -0.455362 4 H s 150 -0.400516 8 H s + 16 0.289190 1 Li py 104 0.289877 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.284022D-02 - MO Center= 8.0D-02, 1.8D+00, 2.1D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.311396D-02 + MO Center= 7.7D-02, 1.7D+00, 1.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.527147 1 Li s 98 0.498309 6 Li s - 71 0.317801 5 Li py 129 0.315822 7 Li py - 53 -0.291122 4 H s 33 -0.288887 2 H s - 6 0.285663 1 Li s 94 0.280283 6 Li s - 127 -0.249079 7 Li s 69 -0.234319 5 Li s + 10 0.514148 1 Li s 98 0.488002 6 Li s + 71 0.306715 5 Li py 129 0.304275 7 Li py + 6 0.280781 1 Li s 94 0.275729 6 Li s + 131 0.270416 7 Li s 33 -0.269046 2 H s + 53 -0.270274 4 H s 73 0.264892 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.206785D-02 - MO Center= -4.4D-02, -1.1D+00, 1.8D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.134898D-02 + MO Center= -3.8D-02, -1.0D+00, 2.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.686501 5 Li s 127 -0.680846 7 Li s - 65 0.313917 5 Li s 123 -0.311005 7 Li s - 133 -0.301199 7 Li py 75 0.295313 5 Li py - 72 0.205611 5 Li pz 128 -0.205854 7 Li px - 130 0.204021 7 Li pz 70 -0.198202 5 Li px + 69 0.643920 5 Li s 127 -0.639108 7 Li s + 133 -0.329002 7 Li py 75 0.323268 5 Li py + 65 0.318552 5 Li s 123 -0.315746 7 Li s + 72 0.205957 5 Li pz 128 -0.205626 7 Li px + 130 0.202998 7 Li pz 70 -0.197064 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.058289D-02 - MO Center= -9.7D-02, 1.5D+00, -9.0D-02, r^2= 5.7D+01 + Vector 17 Occ=0.000000D+00 E=-5.090724D-02 + MO Center= -5.8D-02, 1.6D+00, -5.2D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.497951 6 Li s 14 11.382932 1 Li s - 15 1.513226 1 Li px 17 1.490833 1 Li pz - 103 1.487252 6 Li px 98 -1.457843 6 Li s - 105 1.459790 6 Li pz 10 1.441238 1 Li s - 132 0.683320 7 Li px 76 0.671984 5 Li pz + 102 -10.540615 6 Li s 14 10.462471 1 Li s + 98 -1.505803 6 Li s 10 1.491020 1 Li s + 15 1.371537 1 Li px 17 1.352193 1 Li pz + 103 1.352503 6 Li px 105 1.329758 6 Li pz + 132 0.655232 7 Li px 74 0.643368 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.925950D-02 - MO Center= 8.2D-02, -1.0D+00, 6.9D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.915120D-02 + MO Center= 6.9D-02, -3.2D-01, 6.0D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.456394 5 Li s 131 2.459955 7 Li s - 102 -1.940379 6 Li s 14 -1.256716 1 Li s - 104 -0.747861 6 Li py 16 -0.671452 1 Li py - 103 0.550838 6 Li px 105 0.538097 6 Li pz - 15 -0.487683 1 Li px 17 -0.484328 1 Li pz + 73 1.917363 5 Li s 131 1.920942 7 Li s + 102 -1.272426 6 Li s 14 -0.837354 1 Li s + 104 -0.589974 6 Li py 16 -0.530914 1 Li py + 103 0.500024 6 Li px 105 0.488896 6 Li pz + 15 -0.463476 1 Li px 17 -0.458952 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.268183D-02 - MO Center= 1.8D+00, -1.8D+00, -1.9D+00, r^2= 6.3D+01 + Vector 19 Occ=0.000000D+00 E=-4.271145D-02 + MO Center= 1.0D-01, 4.0D+00, 6.5D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.084869 5 Li s 14 -8.487980 1 Li s - 102 -8.128224 6 Li s 131 5.408355 7 Li s - 16 -2.142162 1 Li py 104 -2.133905 6 Li py - 74 -1.880537 5 Li px 75 -1.834874 5 Li py - 76 1.830617 5 Li pz 15 -0.714092 1 Li px + 73 7.290677 5 Li s 131 -7.163581 7 Li s + 75 -1.792183 5 Li py 133 1.759163 7 Li py + 134 1.491874 7 Li pz 74 -1.480322 5 Li px + 76 1.431121 5 Li pz 132 -1.398557 7 Li px + 69 0.533665 5 Li s 127 -0.525190 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.267414D-02 - MO Center= -1.8D+00, 2.6D+00, 1.9D+00, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E=-4.206691D-02 + MO Center= -1.1D-01, -3.3D+00, -7.4D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 9.961700 7 Li s 14 -3.893353 1 Li s - 102 -3.701260 6 Li s 73 -2.424664 5 Li s - 134 -1.983875 7 Li pz 133 -1.969562 7 Li py - 132 1.870715 7 Li px 16 -0.978281 1 Li py - 104 -0.971350 6 Li py 75 0.919765 5 Li py + 14 10.736031 1 Li s 131 -10.626388 7 Li s + 73 -10.465223 5 Li s 102 10.354108 6 Li s + 104 2.590561 6 Li py 16 2.575079 1 Li py + 134 1.569319 7 Li pz 74 1.514097 5 Li px + 133 1.514388 7 Li py 75 1.496281 5 Li py - Vector 21 Occ=0.000000D+00 E=-3.880049D-02 - MO Center= -9.9D-02, -2.0D+00, -1.1D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.860068D-02 + MO Center= -1.1D-01, -2.1D+00, -1.1D-01, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.218432 5 Li s 131 -11.231111 7 Li s - 75 -2.614398 5 Li py 133 2.614513 7 Li py - 17 2.145997 1 Li pz 15 -2.122597 1 Li px - 105 2.083485 6 Li pz 103 -2.070795 6 Li px - 134 0.579276 7 Li pz 74 -0.553036 5 Li px + 73 10.554490 5 Li s 131 -10.564972 7 Li s + 75 -2.417250 5 Li py 133 2.421186 7 Li py + 17 2.105311 1 Li pz 15 -2.064882 1 Li px + 105 2.054050 6 Li pz 103 -2.022808 6 Li px + 129 0.501166 7 Li py 71 -0.498085 5 Li py - Vector 22 Occ=0.000000D+00 E=-3.758127D-02 - MO Center= 3.3D-02, 7.2D-01, 3.8D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.762358D-02 + MO Center= 5.0D-02, 9.0D-01, 5.5D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.171322 5 Li pz 132 -1.167924 7 Li px - 74 1.151723 5 Li px 134 -1.156021 7 Li pz - 103 0.267615 6 Li px 105 -0.249202 6 Li pz - 15 -0.211446 1 Li px 13 -0.180342 1 Li pz - 131 0.181148 7 Li s 11 0.176994 1 Li px + 132 -1.256485 7 Li px 74 1.248205 5 Li px + 76 1.220161 5 Li pz 134 -1.209131 7 Li pz + 73 -0.228110 5 Li s 13 -0.188746 1 Li pz + 11 0.185106 1 Li px 101 0.177833 6 Li pz + 99 -0.175351 6 Li px 105 -0.164950 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.725718D-02 - MO Center= -3.1D-01, 1.0D+00, -3.0D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.732450D-02 + MO Center= -1.8D-01, 9.9D-01, -1.7D-01, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.137041 1 Li s 73 -6.133462 5 Li s - 131 -6.049850 7 Li s 102 5.002042 6 Li s - 75 1.801548 5 Li py 133 1.775044 7 Li py - 15 1.604629 1 Li px 17 1.578104 1 Li pz - 103 -1.182961 6 Li px 105 -1.182160 6 Li pz + 14 5.816448 1 Li s 73 -5.123066 5 Li s + 131 -5.085527 7 Li s 102 4.326200 6 Li s + 75 1.673289 5 Li py 133 1.654676 7 Li py + 15 1.455200 1 Li px 17 1.421140 1 Li pz + 103 -1.172129 6 Li px 105 -1.158022 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.653647D-02 - MO Center= 2.7D-01, -3.1D+00, 2.5D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.645359D-02 + MO Center= 1.5D-01, -3.0D+00, 1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.800720 6 Li s 14 -12.421131 1 Li s - 103 -2.376518 6 Li px 105 -2.345824 6 Li pz - 104 2.293676 6 Li py 15 -2.180235 1 Li px - 17 -2.176723 1 Li pz 16 -1.960771 1 Li py - 73 -0.745516 5 Li s 98 0.708140 6 Li s + 102 -14.965433 6 Li s 14 14.186367 1 Li s + 103 2.594912 6 Li px 105 2.533077 6 Li pz + 15 2.503218 1 Li px 17 2.473754 1 Li pz + 104 -2.166022 6 Li py 16 1.888141 1 Li py + 98 -0.761834 6 Li s 10 0.703102 1 Li s - Vector 25 Occ=0.000000D+00 E=-3.089356D-02 - MO Center= 1.8D-02, -1.2D+00, 1.1D-02, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.066919D-02 + MO Center= -6.1D-03, -1.3D+00, -1.0D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.488980 6 Li pz 103 -4.409159 6 Li px - 17 -4.372939 1 Li pz 15 4.294171 1 Li px - 132 -2.964042 7 Li px 74 2.936466 5 Li px - 76 2.928729 5 Li pz 134 -2.895243 7 Li pz - 73 0.441035 5 Li s 101 0.320597 6 Li pz + 105 4.486857 6 Li pz 17 -4.433453 1 Li pz + 103 -4.446736 6 Li px 15 4.357205 1 Li px + 74 2.955872 5 Li px 132 -2.906138 7 Li px + 134 -2.883866 7 Li pz 76 2.864488 5 Li pz + 101 0.335953 6 Li pz 13 -0.332285 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.047108D-02 - MO Center= 1.0D-01, 1.6D+00, 3.8D-02, r^2= 6.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.026110D-02 + MO Center= 1.0D-01, 1.4D+00, 1.4D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.061714 1 Li s 131 -13.591211 7 Li s - 73 -13.441112 5 Li s 102 13.297005 6 Li s - 75 2.962384 5 Li py 133 2.940636 7 Li py - 104 2.148048 6 Li py 16 2.002320 1 Li py - 10 -1.099350 1 Li s 98 -1.083491 6 Li s + 14 14.386086 1 Li s 131 -14.076890 7 Li s + 73 -13.833075 5 Li s 102 13.819159 6 Li s + 75 2.970874 5 Li py 133 2.935598 7 Li py + 104 2.223945 6 Li py 16 2.087368 1 Li py + 10 -1.148127 1 Li s 98 -1.132623 6 Li s - Vector 27 Occ=0.000000D+00 E=-2.997877D-02 - MO Center= -8.1D-03, -5.5D-01, -1.0D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.980197D-02 + MO Center= -1.8D-02, -6.3D-01, -1.6D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.190885 1 Li s 102 -6.186695 6 Li s - 16 -5.954250 1 Li py 104 5.730175 6 Li py - 103 3.720865 6 Li px 105 3.691568 6 Li pz - 15 3.518372 1 Li px 17 3.422873 1 Li pz - 132 -2.695580 7 Li px 74 -2.678238 5 Li px + 16 6.124726 1 Li py 104 -5.879236 6 Li py + 102 4.196610 6 Li s 14 -4.128768 1 Li s + 103 -3.439715 6 Li px 105 -3.451717 6 Li pz + 15 -3.262295 1 Li px 17 -3.149790 1 Li pz + 132 2.776448 7 Li px 74 2.746725 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.958964D-02 - MO Center= -3.3D-02, 3.1D-01, 4.5D-02, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E=-2.913952D-02 + MO Center= -3.0D-02, 3.9D-01, 6.8D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.183015 5 Li s 131 -17.913314 7 Li s - 76 4.162964 5 Li pz 134 4.103707 7 Li pz - 74 -4.080546 5 Li px 132 -4.085153 7 Li px - 133 -1.198721 7 Li py 75 1.100956 5 Li py - 127 0.754434 7 Li s 69 -0.748378 5 Li s + 73 19.641574 5 Li s 131 -19.413188 7 Li s + 76 4.461000 5 Li pz 132 -4.364494 7 Li px + 134 4.371590 7 Li pz 74 -4.313229 5 Li px + 133 -1.020577 7 Li py 75 0.924303 5 Li py + 69 -0.644688 5 Li s 127 0.643172 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.649955D-02 - MO Center= 3.7D-03, 1.3D+00, 4.7D-03, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.667400D-02 + MO Center= 1.7D-02, 1.3D+00, 2.0D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.283745 6 Li s 73 -23.926310 5 Li s - 131 -23.897041 7 Li s 14 22.453600 1 Li s - 75 4.739327 5 Li py 133 4.687554 7 Li py - 104 3.279819 6 Li py 16 3.146946 1 Li py - 134 3.140709 7 Li pz 74 3.057736 5 Li px + 73 -25.219805 5 Li s 131 -25.218715 7 Li s + 102 25.062501 6 Li s 14 24.362102 1 Li s + 75 4.868572 5 Li py 133 4.829066 7 Li py + 104 3.439904 6 Li py 16 3.354290 1 Li py + 134 3.267873 7 Li pz 74 3.198117 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.129077D-02 - MO Center= -2.8D-03, 3.0D-01, -1.9D-03, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.136107D-02 + MO Center= -2.1D-03, 4.7D-01, -1.9D-03, r^2= 9.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.892074 1 Li s 102 -102.599736 6 Li s - 15 12.778544 1 Li px 17 12.616114 1 Li pz - 103 12.534465 6 Li px 105 12.304108 6 Li pz - 104 -6.898815 6 Li py 16 6.149279 1 Li py - 74 3.374081 5 Li px 132 3.343194 7 Li px + 14 102.769862 1 Li s 102 -102.843210 6 Li s + 15 12.722268 1 Li px 17 12.544999 1 Li pz + 103 12.509677 6 Li px 105 12.274986 6 Li pz + 104 -6.811502 6 Li py 16 5.909297 1 Li py + 74 3.357338 5 Li px 132 3.366128 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.763887D-02 - MO Center= -9.2D-02, -1.5D+00, -1.2D-02, r^2= 7.1D+01 + Vector 31 Occ=0.000000D+00 E=-1.784379D-02 + MO Center= -3.5D-02, -1.2D+00, -3.8D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.385009 5 Li s 131 -38.982557 7 Li s - 75 -7.656010 5 Li py 133 7.275553 7 Li py - 15 -5.045214 1 Li px 105 5.032814 6 Li pz - 17 4.853841 1 Li pz 103 -4.740511 6 Li px - 74 -3.897193 5 Li px 134 3.767908 7 Li pz + 131 -45.101046 7 Li s 73 44.792663 5 Li s + 75 -7.889018 5 Li py 133 7.890399 7 Li py + 17 5.290693 1 Li pz 105 5.218798 6 Li pz + 15 -5.164232 1 Li px 103 -5.142605 6 Li px + 134 4.652465 7 Li pz 74 -4.511327 5 Li px - Vector 32 Occ=0.000000D+00 E=-1.737058D-02 - MO Center= 3.8D-02, -3.3D+00, -6.8D-02, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E=-1.726768D-02 + MO Center= -3.3D-02, -3.1D+00, -4.5D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.608698 6 Li s 131 -41.758612 7 Li s - 14 39.634270 1 Li s 73 -39.337878 5 Li s - 104 8.258357 6 Li py 16 7.755730 1 Li py - 133 6.001712 7 Li py 75 5.593544 5 Li py - 103 -4.264067 6 Li px 17 4.172373 1 Li pz + 102 41.523698 6 Li s 14 40.241340 1 Li s + 73 -40.304888 5 Li s 131 -40.249694 7 Li s + 104 8.079100 6 Li py 16 7.685100 1 Li py + 75 5.653048 5 Li py 133 5.600061 7 Li py + 15 4.198581 1 Li px 17 4.149178 1 Li pz - Vector 33 Occ=0.000000D+00 E=-1.203438D-02 - MO Center= -1.6D-02, 3.2D-01, -2.8D-02, r^2= 6.9D+01 + Vector 33 Occ=0.000000D+00 E=-1.097136D-02 + MO Center= -1.8D-02, -2.1D-02, -3.4D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.838157 5 Li s 131 -39.764069 7 Li s - 134 6.838486 7 Li pz 76 6.797277 5 Li pz - 74 -6.723845 5 Li px 132 -6.698619 7 Li px - 75 -3.664349 5 Li py 133 3.580923 7 Li py - 69 2.463966 5 Li s 127 -2.468801 7 Li s + 73 35.322899 5 Li s 131 -35.273941 7 Li s + 134 6.321987 7 Li pz 76 6.278089 5 Li pz + 74 -6.215995 5 Li px 132 -6.184960 7 Li px + 75 -3.064444 5 Li py 133 2.989842 7 Li py + 127 -2.214619 7 Li s 69 2.192462 5 Li s - Vector 34 Occ=0.000000D+00 E=-7.847804D-03 - MO Center= -1.1D-01, -5.0D-01, -1.1D-01, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-7.384587D-03 + MO Center= -2.8D-01, -4.0D-01, -2.9D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.034906 1 Li s 102 -11.481259 6 Li s - 150 -6.619047 8 H s 43 6.437472 3 H s - 10 -4.365737 1 Li s 98 3.722550 6 Li s - 16 2.404651 1 Li py 104 -2.010828 6 Li py - 15 1.633992 1 Li px 17 1.631271 1 Li pz + 14 24.891603 1 Li s 102 -16.488741 6 Li s + 150 -6.802773 8 H s 43 6.431142 3 H s + 10 -5.159347 1 Li s 73 -4.241472 5 Li s + 131 -4.115013 7 Li s 15 3.126255 1 Li px + 17 3.121492 1 Li pz 98 3.019842 6 Li s - Vector 35 Occ=0.000000D+00 E=-5.497436D-03 - MO Center= 8.8D-02, 5.7D-01, 8.8D-02, r^2= 5.3D+01 + Vector 35 Occ=0.000000D+00 E=-6.660417D-03 + MO Center= 3.0D-01, 1.2D+00, 2.6D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.758941 1 Li s 73 -21.228529 5 Li s - 131 -21.315995 7 Li s 102 20.886344 6 Li s - 98 -7.020411 6 Li s 10 -6.462702 1 Li s - 69 4.461158 5 Li s 127 4.411381 7 Li s - 104 4.111113 6 Li py 33 4.006877 2 H s + 102 26.157544 6 Li s 73 -23.389225 5 Li s + 131 -23.497097 7 Li s 14 20.978592 1 Li s + 98 -7.290186 6 Li s 10 -5.752861 1 Li s + 69 5.134985 5 Li s 127 4.986133 7 Li s + 104 4.626514 6 Li py 75 3.871366 5 Li py - Vector 36 Occ=0.000000D+00 E=-5.300026D-03 - MO Center= 3.4D-02, 1.7D-01, 4.0D-02, r^2= 4.6D+01 + Vector 36 Occ=0.000000D+00 E=-5.440871D-03 + MO Center= -4.7D-02, 2.4D-01, -3.9D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.790354 6 Li pz 17 -3.732320 1 Li pz - 103 -3.638586 6 Li px 15 3.554464 1 Li px - 134 -2.938582 7 Li pz 74 2.815368 5 Li px - 76 2.799552 5 Li pz 132 -2.688098 7 Li px - 101 -1.434034 6 Li pz 13 1.366641 1 Li pz + 105 3.829869 6 Li pz 103 -3.805369 6 Li px + 17 -3.733695 1 Li pz 15 3.672484 1 Li px + 74 2.930691 5 Li px 132 -2.852929 7 Li px + 134 -2.849051 7 Li pz 76 2.782729 5 Li pz + 101 -1.412725 6 Li pz 99 1.399339 6 Li px - Vector 37 Occ=0.000000D+00 E=-3.859717D-03 - MO Center= 3.2D-02, 2.1D+00, 4.5D-02, r^2= 3.5D+01 + Vector 37 Occ=0.000000D+00 E=-5.185074D-03 + MO Center= 7.9D-02, 2.0D+00, 1.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.466074 5 Li s 127 -7.474189 7 Li s - 53 -3.969052 4 H s 33 3.936499 2 H s - 131 3.687049 7 Li s 73 -3.586530 5 Li s - 71 -2.825986 5 Li py 129 2.803251 7 Li py - 130 2.234939 7 Li pz 70 -2.183557 5 Li px + 127 -7.263701 7 Li s 69 7.158427 5 Li s + 53 -3.740451 4 H s 33 3.656310 2 H s + 131 2.857561 7 Li s 71 -2.764318 5 Li py + 129 2.758279 7 Li py 73 -2.458020 5 Li s + 130 2.248171 7 Li pz 70 -2.165547 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.032522D-03 - MO Center= -3.4D-02, -3.3D-02, -2.2D-02, r^2= 4.5D+01 + Vector 38 Occ=0.000000D+00 E=-7.280477D-04 + MO Center= -1.2D-02, -4.9D-01, -5.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.934042 7 Li s 69 4.898673 5 Li s - 33 -3.600439 2 H s 53 -3.582612 4 H s - 43 -2.102780 3 H s 150 -2.009355 8 H s - 130 -1.671384 7 Li pz 14 1.624807 1 Li s - 70 -1.626867 5 Li px 72 1.625108 5 Li pz + 33 4.290707 2 H s 53 4.273016 4 H s + 127 -4.047277 7 Li s 69 -4.007201 5 Li s + 43 2.087548 3 H s 150 2.096979 8 H s + 73 -1.669886 5 Li s 131 -1.666209 7 Li s + 102 1.648291 6 Li s 11 -1.597322 1 Li px - Vector 39 Occ=0.000000D+00 E= 6.861536D-04 - MO Center= -6.6D-03, -3.2D-01, -8.7D-03, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 3.856094D-04 + MO Center= -1.6D-02, -4.2D-01, -1.2D-02, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.174991 1 Li s 102 -13.848016 6 Li s - 103 4.099854 6 Li px 105 4.050623 6 Li pz - 16 -4.013865 1 Li py 15 3.988250 1 Li px - 17 3.900235 1 Li pz 104 3.797906 6 Li py - 98 2.257895 6 Li s 10 -2.103393 1 Li s + 14 13.213500 1 Li s 102 -13.158114 6 Li s + 16 -4.283318 1 Li py 103 4.027739 6 Li px + 104 4.004266 6 Li py 105 4.005410 6 Li pz + 15 3.912025 1 Li px 17 3.813985 1 Li pz + 12 2.067587 1 Li py 132 -1.993446 7 Li px - Vector 40 Occ=0.000000D+00 E= 1.381980D-02 - MO Center= 3.1D-02, -2.0D-01, 2.9D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.364978D-02 + MO Center= 6.4D-03, -1.0D-01, 7.0D-03, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 99.064423 1 Li s 102 -95.371426 6 Li s - 10 17.387199 1 Li s 98 -16.371174 6 Li s - 15 11.973925 1 Li px 17 11.812480 1 Li pz - 103 11.325090 6 Li px 105 11.097542 6 Li pz - 104 -7.335251 6 Li py 16 7.080369 1 Li py + 14 100.229534 1 Li s 102 -99.490957 6 Li s + 10 17.632165 1 Li s 98 -17.278782 6 Li s + 15 12.050809 1 Li px 17 11.903824 1 Li pz + 103 11.710860 6 Li px 105 11.496258 6 Li pz + 104 -7.710173 6 Li py 16 6.939064 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.497479D-02 - MO Center= -4.5D-02, -2.0D+00, -5.6D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.538039D-02 + MO Center= -3.4D-02, -2.0D+00, -4.5D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.067395 6 Li s 73 -22.027736 5 Li s - 131 -22.037609 7 Li s 14 12.041147 1 Li s - 69 -6.759418 5 Li s 127 -6.770373 7 Li s - 98 6.540357 6 Li s 104 4.111350 6 Li py - 75 3.995848 5 Li py 133 3.970336 7 Li py + 102 23.499179 6 Li s 73 -19.513669 5 Li s + 131 -19.541162 7 Li s 14 16.536327 1 Li s + 69 -6.826243 5 Li s 127 -6.838866 7 Li s + 98 5.458085 6 Li s 10 4.168601 1 Li s + 75 3.569976 5 Li py 100 3.558782 6 Li py - Vector 42 Occ=0.000000D+00 E= 2.557473D-02 - MO Center= 4.5D-03, -3.8D-01, 3.6D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.505163D-02 + MO Center= 6.2D-03, -3.4D-01, 4.6D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.976568 6 Li pz 13 -0.966819 1 Li pz - 11 0.953321 1 Li px 99 -0.956977 6 Li px - 105 -0.907437 6 Li pz 17 0.892784 1 Li pz - 103 0.892846 6 Li px 15 -0.867177 1 Li px - 128 0.725269 7 Li px 72 -0.717321 5 Li pz + 101 0.974780 6 Li pz 13 -0.964100 1 Li pz + 99 -0.961308 6 Li px 11 0.947587 1 Li px + 105 -0.921564 6 Li pz 17 0.907466 1 Li pz + 103 0.909606 6 Li px 15 -0.900550 1 Li px + 128 0.723717 7 Li px 72 -0.708977 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.327107D-02 - MO Center= 2.7D-02, 1.2D+00, -8.3D-04, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.276200D-02 + MO Center= 1.6D-02, 1.2D+00, 5.4D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.324368 5 Li s 131 -14.181549 7 Li s - 127 5.184699 7 Li s 33 -4.140254 2 H s - 76 3.500167 5 Li pz 74 -3.445854 5 Li px - 53 3.330861 4 H s 132 -3.005280 7 Li px - 134 3.017083 7 Li pz 69 -2.980259 5 Li s + 73 17.914398 5 Li s 131 -17.184508 7 Li s + 33 -3.739130 2 H s 127 3.728408 7 Li s + 53 3.616547 4 H s 69 -3.440787 5 Li s + 76 3.390983 5 Li pz 74 -3.323787 5 Li px + 134 3.311163 7 Li pz 132 -3.267729 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.331459D-02 - MO Center= -3.5D-03, 7.4D-01, 3.1D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.299955D-02 + MO Center= 8.8D-03, 8.0D-01, 1.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.905112 7 Li s 14 -18.875265 1 Li s - 102 -18.729301 6 Li s 73 16.265191 5 Li s - 69 8.460220 5 Li s 127 7.327930 7 Li s - 98 -5.257462 6 Li s 10 -5.074055 1 Li s - 53 -3.441497 4 H s 129 -3.401659 7 Li py + 14 18.850961 1 Li s 131 -18.829520 7 Li s + 102 18.455665 6 Li s 73 -18.118869 5 Li s + 69 -7.262235 5 Li s 127 -7.121571 7 Li s + 98 4.660439 6 Li s 10 4.618723 1 Li s + 104 3.275447 6 Li py 16 3.216325 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.771309D-02 - MO Center= -7.8D-03, -1.1D+00, -1.3D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.760614D-02 + MO Center= -1.1D-02, -9.8D-01, -1.8D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.045074 1 Li s 102 -36.951139 6 Li s - 98 -8.741787 6 Li s 10 8.695569 1 Li s - 15 4.107964 1 Li px 17 4.030558 1 Li pz - 103 4.015610 6 Li px 105 3.922150 6 Li pz - 11 3.094446 1 Li px 13 3.053732 1 Li pz + 14 38.100457 1 Li s 102 -37.999363 6 Li s + 10 9.038529 1 Li s 98 -9.034289 6 Li s + 15 4.161161 1 Li px 17 4.121064 1 Li pz + 103 4.070065 6 Li px 105 4.013740 6 Li pz + 11 3.197198 1 Li px 13 3.163984 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.348946D-02 - MO Center= 1.4D-02, 2.1D-01, 7.8D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.220684D-02 + MO Center= 1.7D-02, 3.3D-01, 5.0D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.846924 5 Li s 131 -27.883125 7 Li s - 33 -6.084580 2 H s 53 6.099366 4 H s - 75 -4.128886 5 Li py 133 4.097735 7 Li py - 134 3.282798 7 Li pz 74 -3.196064 5 Li px - 76 3.104048 5 Li pz 132 -3.067585 7 Li px + 73 26.577406 5 Li s 131 -26.685668 7 Li s + 33 -5.285290 2 H s 53 5.305345 4 H s + 75 -4.069972 5 Li py 133 4.052672 7 Li py + 127 -3.345880 7 Li s 69 3.311083 5 Li s + 134 2.996993 7 Li pz 74 -2.931908 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.572081D-02 - MO Center= 1.2D-02, 8.9D-01, 2.5D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.616875D-02 + MO Center= 4.9D-03, 7.6D-01, 2.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.612666 7 Li s 73 -4.543680 5 Li s - 14 4.478156 1 Li s 102 4.142890 6 Li s - 43 3.931440 3 H s 150 3.755504 8 H s - 98 -2.253856 6 Li s 10 -2.177671 1 Li s - 129 -1.895081 7 Li py 71 -1.883148 5 Li py + 131 -4.303259 7 Li s 73 -4.256177 5 Li s + 14 4.104233 1 Li s 102 3.771830 6 Li s + 43 3.437891 3 H s 98 -3.296952 6 Li s + 150 3.292062 8 H s 10 -3.256870 1 Li s + 69 2.542708 5 Li s 127 2.510828 7 Li s - Vector 48 Occ=0.000000D+00 E= 5.345617D-02 - MO Center= 9.6D-03, 3.0D-01, 1.0D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.312360D-02 + MO Center= 1.4D-02, 3.9D-01, 1.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.999153 5 Li s 127 10.999927 7 Li s - 102 -7.358992 6 Li s 14 -5.930722 1 Li s - 73 5.323899 5 Li s 131 5.333555 7 Li s - 43 -3.440128 3 H s 150 -3.324126 8 H s - 98 -2.644284 6 Li s 33 -2.593229 2 H s + 69 11.783403 5 Li s 127 11.798877 7 Li s + 102 -6.828335 6 Li s 14 -5.847590 1 Li s + 73 5.040226 5 Li s 131 5.012417 7 Li s + 43 -4.218598 3 H s 150 -4.064279 8 H s + 98 -2.889710 6 Li s 10 -2.663955 1 Li s - Vector 49 Occ=0.000000D+00 E= 6.641094D-02 - MO Center= -1.5D-01, -2.0D+00, -1.6D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.762483D-02 + MO Center= -1.1D-01, -1.7D+00, -1.1D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.704569 7 Li s 73 9.653175 5 Li s - 69 -7.969442 5 Li s 127 7.971288 7 Li s - 33 3.237249 2 H s 53 -3.200716 4 H s - 13 -2.570909 1 Li pz 11 2.517987 1 Li px - 101 -2.353427 6 Li pz 99 2.311996 6 Li px + 73 11.693117 5 Li s 131 -11.739750 7 Li s + 69 -8.689217 5 Li s 127 8.716883 7 Li s + 33 3.417954 2 H s 53 -3.415147 4 H s + 13 -2.574899 1 Li pz 11 2.536411 1 Li px + 101 -2.420300 6 Li pz 99 2.390237 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.029154D-02 - MO Center= 1.1D-01, -1.7D-01, 8.9D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 6.999512D-02 + MO Center= 1.1D-01, -1.5D-01, 1.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.343325 6 Li pz 101 -2.268547 6 Li pz - 103 -2.266253 6 Li px 99 2.190147 6 Li px - 15 2.093226 1 Li px 17 -2.081798 1 Li pz - 11 -1.980221 1 Li px 13 1.952793 1 Li pz - 132 -1.703087 7 Li px 76 1.692907 5 Li pz + 105 -2.415368 6 Li pz 101 2.346380 6 Li pz + 15 -2.233052 1 Li px 103 2.226312 6 Li px + 11 2.130690 1 Li px 17 2.112350 1 Li pz + 99 -2.113280 6 Li px 13 -1.971168 1 Li pz + 76 -1.731515 5 Li pz 72 1.714720 5 Li pz - Vector 51 Occ=0.000000D+00 E= 7.069742D-02 - MO Center= -3.4D-02, -2.1D-01, -1.3D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.051700D-02 + MO Center= -6.0D-02, -1.8D-01, 3.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.079529 1 Li s 102 -29.740449 6 Li s - 10 -21.515550 1 Li s 98 21.420844 6 Li s - 11 -3.578200 1 Li px 13 -3.564706 1 Li pz - 99 -3.531465 6 Li px 100 3.524220 6 Li py - 101 -3.425528 6 Li pz 12 -3.342138 1 Li py + 14 30.157811 1 Li s 102 -30.047149 6 Li s + 10 -22.078753 1 Li s 98 22.093261 6 Li s + 13 -3.720496 1 Li pz 99 -3.676046 6 Li px + 11 -3.647256 1 Li px 100 3.549805 6 Li py + 101 -3.478067 6 Li pz 12 -3.296012 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.638084D-02 - MO Center= 6.5D-03, -9.1D-01, -2.9D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.658693D-02 + MO Center= -5.4D-03, -1.0D+00, -9.6D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.881605 6 Li s 131 -8.155765 7 Li s - 73 -8.063664 5 Li s 14 7.653444 1 Li s - 33 -7.641593 2 H s 53 -7.659202 4 H s - 127 3.870951 7 Li s 69 3.828377 5 Li s - 67 -1.730049 5 Li py 125 -1.732121 7 Li py + 102 14.590345 6 Li s 14 14.187197 1 Li s + 73 -14.178951 5 Li s 131 -14.213083 7 Li s + 69 8.521278 5 Li s 127 8.540968 7 Li s + 98 -5.902139 6 Li s 33 -5.719145 2 H s + 53 -5.710919 4 H s 10 -5.276008 1 Li s - Vector 53 Occ=0.000000D+00 E= 7.876503D-02 - MO Center= -8.1D-03, -3.3D-01, -2.2D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.811037D-02 + MO Center= -9.1D-03, -3.9D-02, -1.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.636985 6 Li s 73 -21.040477 5 Li s - 131 -20.759702 7 Li s 14 20.364771 1 Li s - 69 18.330351 5 Li s 98 -18.253091 6 Li s - 127 18.275190 7 Li s 10 -17.035027 1 Li s - 43 -6.984822 3 H s 150 -6.804732 8 H s + 102 19.293151 6 Li s 14 18.952874 1 Li s + 73 -19.031593 5 Li s 131 -19.037953 7 Li s + 69 16.040768 5 Li s 98 -16.008152 6 Li s + 127 16.044004 7 Li s 10 -15.696850 1 Li s + 43 -7.227422 3 H s 150 -6.957477 8 H s - Vector 54 Occ=0.000000D+00 E= 8.037452D-02 - MO Center= -1.4D-02, -1.1D+00, -2.1D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.066118D-02 + MO Center= -2.4D-02, -1.1D+00, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.645102 1 Li s 102 -15.780151 6 Li s - 10 -10.263298 1 Li s 98 8.680330 6 Li s - 43 -3.225625 3 H s 15 3.207069 1 Li px - 17 3.116164 1 Li pz 103 3.099581 6 Li px - 105 3.025558 6 Li pz 11 -2.928727 1 Li px + 14 16.880296 1 Li s 102 -15.919552 6 Li s + 10 -9.342302 1 Li s 98 8.537428 6 Li s + 17 3.152847 1 Li pz 105 3.142569 6 Li pz + 15 3.046809 1 Li px 103 3.012646 6 Li px + 11 -2.910076 1 Li px 131 -2.907148 7 Li s - Vector 55 Occ=0.000000D+00 E= 8.115449D-02 - MO Center= -5.6D-03, -3.0D-02, 9.8D-03, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 8.075759D-02 + MO Center= 4.2D-03, -7.4D-02, -4.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.804673 7 Li s 73 15.525111 5 Li s - 33 3.118562 2 H s 53 -3.031383 4 H s - 134 2.577409 7 Li pz 74 -2.524564 5 Li px - 132 -2.488504 7 Li px 76 2.464282 5 Li pz - 127 1.580929 7 Li s 97 -1.379414 6 Li pz + 73 13.492349 5 Li s 131 -13.274438 7 Li s + 14 -2.967513 1 Li s 53 -2.737264 4 H s + 102 2.747062 6 Li s 33 2.640374 2 H s + 134 2.395027 7 Li pz 76 2.382017 5 Li pz + 74 -2.158967 5 Li px 132 -2.101849 7 Li px - Vector 56 Occ=0.000000D+00 E= 9.743597D-02 - MO Center= 4.9D-03, 7.6D-01, 7.5D-03, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.382066D-02 + MO Center= 6.2D-03, 6.3D-01, 1.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.659652 5 Li s 131 -14.710519 7 Li s - 69 -7.882257 5 Li s 127 7.876632 7 Li s - 53 4.698549 4 H s 33 -4.671013 2 H s - 71 2.484997 5 Li py 129 -2.467067 7 Li py - 134 2.251562 7 Li pz 74 -2.194129 5 Li px + 73 16.832085 5 Li s 131 -16.908620 7 Li s + 127 7.387798 7 Li s 69 -7.346494 5 Li s + 53 4.701376 4 H s 33 -4.664183 2 H s + 134 2.588207 7 Li pz 74 -2.533977 5 Li px + 76 2.475401 5 Li pz 132 -2.457298 7 Li px - Vector 57 Occ=0.000000D+00 E= 1.020078D-01 - MO Center= 1.3D-03, 1.0D+00, 5.4D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.006624D-01 + MO Center= -8.9D-03, 1.0D+00, -1.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.920663 3 H s 150 -9.574637 8 H s - 14 9.211558 1 Li s 102 -8.853747 6 Li s - 149 2.569346 8 H s 42 -2.495638 3 H s - 98 2.271918 6 Li s 10 -1.696477 1 Li s - 15 1.567517 1 Li px 17 1.553762 1 Li pz + 14 13.167596 1 Li s 102 -12.885387 6 Li s + 43 10.108440 3 H s 150 -9.614822 8 H s + 149 2.564941 8 H s 42 -2.491056 3 H s + 98 2.381262 6 Li s 15 2.000119 1 Li px + 17 1.959438 1 Li pz 103 1.924812 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.089099D-01 - MO Center= 2.4D-02, -8.9D-02, 3.1D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.079872D-01 + MO Center= 3.2D-02, -9.0D-02, 3.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.861302 5 Li s 127 10.893706 7 Li s - 14 -8.929220 1 Li s 102 -8.388795 6 Li s - 73 8.303318 5 Li s 131 8.277134 7 Li s - 33 -5.938254 2 H s 53 -5.919188 4 H s - 150 -4.935234 8 H s 43 -4.821182 3 H s + 69 11.650154 5 Li s 127 11.683231 7 Li s + 102 -8.421045 6 Li s 14 -8.046851 1 Li s + 73 7.850335 5 Li s 131 7.843841 7 Li s + 33 -6.358193 2 H s 53 -6.349940 4 H s + 150 -5.655890 8 H s 43 -5.348272 3 H s - Vector 59 Occ=0.000000D+00 E= 1.301913D-01 - MO Center= -1.9D-02, -4.0D-01, -2.1D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.296794D-01 + MO Center= -1.6D-02, -4.0D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -46.516821 6 Li s 14 46.094239 1 Li s - 10 10.160007 1 Li s 98 -10.094440 6 Li s - 15 5.388783 1 Li px 17 5.315318 1 Li pz - 103 5.316592 6 Li px 105 5.207277 6 Li pz - 104 -3.764198 6 Li py 6 -3.577106 1 Li s + 102 -47.120807 6 Li s 14 46.841915 1 Li s + 10 10.657662 1 Li s 98 -10.627716 6 Li s + 15 5.419820 1 Li px 17 5.355137 1 Li pz + 103 5.327440 6 Li px 105 5.229023 6 Li pz + 104 -3.809740 6 Li py 6 -3.765090 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.448566D-01 - MO Center= 7.4D-03, -9.7D-03, 7.9D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.463307D-01 + MO Center= 4.8D-03, 1.4D-01, 8.0D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.003822 1 Li s 73 -4.891680 5 Li s - 131 -4.861487 7 Li s 102 4.816329 6 Li s - 65 2.462711 5 Li s 123 2.462061 7 Li s - 96 -2.339904 6 Li py 8 -2.252041 1 Li py - 126 -2.221186 7 Li pz 68 2.198360 5 Li pz + 14 5.246287 1 Li s 73 -4.976952 5 Li s + 131 -4.990289 7 Li s 102 4.737767 6 Li s + 65 2.842894 5 Li s 123 2.852322 7 Li s + 126 -2.544277 7 Li pz 66 -2.493136 5 Li px + 68 2.491727 5 Li pz 124 2.463468 7 Li px - Vector 61 Occ=0.000000D+00 E= 1.798040D-01 - MO Center= -3.3D-03, -6.6D-01, -7.2D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.817791D-01 + MO Center= -8.6D-03, -7.5D-01, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.338508 6 Li s 73 -8.409627 5 Li s - 131 -8.416793 7 Li s 14 8.034406 1 Li s - 69 -5.247719 5 Li s 127 -5.246921 7 Li s - 98 4.217343 6 Li s 10 3.868618 1 Li s - 100 2.447739 6 Li py 12 2.312668 1 Li py + 102 8.395312 6 Li s 14 7.914002 1 Li s + 73 -7.878225 5 Li s 131 -7.898151 7 Li s + 69 -5.690105 5 Li s 127 -5.699400 7 Li s + 98 4.738371 6 Li s 10 4.547525 1 Li s + 100 2.615731 6 Li py 12 2.497261 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.911175D-01 - MO Center= 8.0D-03, 5.1D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.910315D-01 + MO Center= 1.1D-02, 5.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.837656 5 Li dxy 145 -0.829691 7 Li dyz - 142 -0.814662 7 Li dxy 87 0.797511 5 Li dyz - 88 0.390746 5 Li dzz 141 -0.386939 7 Li dxx - 83 -0.354485 5 Li dxx 146 0.350888 7 Li dzz - 28 -0.297396 1 Li dyz 97 -0.295759 6 Li pz + 84 0.834040 5 Li dxy 145 -0.822771 7 Li dyz + 142 -0.809372 7 Li dxy 87 0.792021 5 Li dyz + 88 0.420628 5 Li dzz 141 -0.416880 7 Li dxx + 83 -0.382098 5 Li dxx 146 0.378246 7 Li dzz + 97 -0.274723 6 Li pz 9 0.270069 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.100633D-01 - MO Center= -2.7D-02, -6.6D-01, -3.0D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.121847D-01 + MO Center= 2.2D-03, 3.6D-01, -2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.153321 6 Li s 14 4.098162 1 Li s - 42 2.657005 3 H s 149 -2.633044 8 H s - 98 2.496009 6 Li s 10 -2.220645 1 Li s - 43 1.084974 3 H s 150 -1.074052 8 H s - 26 -0.805888 1 Li dxz 114 0.805960 6 Li dxz + 73 3.698214 5 Li s 131 -3.711743 7 Li s + 53 3.133710 4 H s 33 -3.113620 2 H s + 86 -0.861768 5 Li dyy 144 0.863072 7 Li dyy + 67 0.785587 5 Li py 125 -0.776822 7 Li py + 65 -0.766096 5 Li s 123 0.760832 7 Li s - Vector 64 Occ=0.000000D+00 E= 2.125381D-01 - MO Center= -3.5D-03, 3.3D-01, -4.6D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.139050D-01 + MO Center= -3.5D-02, -6.3D-01, -3.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.955246 5 Li s 131 -3.963249 7 Li s - 53 3.536068 4 H s 33 -3.514686 2 H s - 86 -0.855140 5 Li dyy 144 0.857545 7 Li dyy - 65 -0.816774 5 Li s 123 0.815048 7 Li s - 67 0.800024 5 Li py 125 -0.789392 7 Li py + 102 -5.613985 6 Li s 14 5.560679 1 Li s + 42 2.732263 3 H s 149 -2.689070 8 H s + 98 2.428038 6 Li s 10 -2.129707 1 Li s + 43 1.167464 3 H s 150 -1.162916 8 H s + 95 -1.007310 6 Li px 97 -0.967895 6 Li pz - Vector 65 Occ=0.000000D+00 E= 2.182622D-01 - MO Center= -1.3D-02, -3.7D-01, -1.5D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.170182D-01 + MO Center= -9.3D-03, -3.8D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.641387 1 Li dyz 25 -0.628442 1 Li dxy - 9 -0.613490 1 Li pz 7 0.597525 1 Li px - 97 0.578811 6 Li pz 95 -0.564340 6 Li px - 113 0.556535 6 Li dxy 116 -0.558787 6 Li dyz - 83 -0.500788 5 Li dxx 146 0.502481 7 Li dzz + 9 -0.653209 1 Li pz 7 0.647207 1 Li px + 28 0.639290 1 Li dyz 97 0.635879 6 Li pz + 95 -0.630187 6 Li px 25 -0.622164 1 Li dxy + 116 -0.574916 6 Li dyz 113 0.571278 6 Li dxy + 83 -0.483570 5 Li dxx 146 0.480943 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.326321D-01 - MO Center= 4.8D-03, -4.9D-01, 4.0D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.348650D-01 + MO Center= 1.7D-03, -4.2D-01, -1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.399254 5 Li s 131 -7.415124 7 Li s - 33 -5.346821 2 H s 53 5.343112 4 H s - 32 -1.988138 2 H s 52 1.971884 4 H s - 69 -1.925135 5 Li s 127 1.917934 7 Li s - 65 -1.607282 5 Li s 123 1.614639 7 Li s + 73 6.561110 5 Li s 131 -6.572790 7 Li s + 33 -4.625507 2 H s 53 4.630098 4 H s + 52 1.731298 4 H s 32 -1.720279 2 H s + 127 1.581386 7 Li s 69 -1.571346 5 Li s + 65 -1.374709 5 Li s 123 1.375931 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.452031D-01 - MO Center= 2.0D-02, -3.3D-01, 2.0D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.425479D-01 + MO Center= 3.0D-02, -2.3D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.358779 6 Li s 10 6.261143 1 Li s - 32 -5.748266 2 H s 52 -5.756420 4 H s - 69 -4.756470 5 Li s 127 -4.759940 7 Li s - 53 -2.906136 4 H s 33 -2.886708 2 H s - 125 -2.559512 7 Li py 67 -2.541210 5 Li py + 10 5.230245 1 Li s 98 5.218983 6 Li s + 32 -5.118954 2 H s 52 -5.106031 4 H s + 69 -3.689503 5 Li s 127 -3.673122 7 Li s + 125 -2.563862 7 Li py 67 -2.546102 5 Li py + 33 -2.038951 2 H s 53 -2.033566 4 H s - Vector 68 Occ=0.000000D+00 E= 2.577068D-01 - MO Center= -5.6D-04, -1.1D-01, -4.3D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.543824D-01 + MO Center= -8.2D-03, -1.4D-01, -5.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.194787 5 Li s 102 8.196903 6 Li s - 131 -8.182177 7 Li s 14 8.084383 1 Li s - 65 3.447988 5 Li s 123 3.445824 7 Li s - 69 3.077281 5 Li s 127 3.081505 7 Li s - 126 -2.936660 7 Li pz 68 2.899581 5 Li pz + 14 8.622007 1 Li s 131 -8.576592 7 Li s + 73 -8.522616 5 Li s 102 8.281840 6 Li s + 69 5.757102 5 Li s 127 5.768940 7 Li s + 10 -4.394270 1 Li s 98 -4.385551 6 Li s + 65 3.986164 5 Li s 123 4.002798 7 Li s - Vector 69 Occ=0.000000D+00 E= 2.680155D-01 - MO Center= -4.0D-02, -8.9D-01, -4.4D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.673834D-01 + MO Center= -1.5D-02, -8.6D-01, -1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.956578 1 Li s 102 -30.959581 6 Li s - 6 -7.789179 1 Li s 94 7.755176 6 Li s - 7 -6.082417 1 Li px 9 -5.997841 1 Li pz - 95 -6.003775 6 Li px 97 -5.901481 6 Li pz - 15 3.414616 1 Li px 17 3.369970 1 Li pz + 14 31.787159 1 Li s 102 -31.864862 6 Li s + 6 -7.989504 1 Li s 94 7.998474 6 Li s + 7 -6.171127 1 Li px 95 -6.117656 6 Li px + 9 -6.083436 1 Li pz 97 -6.003299 6 Li pz + 15 3.490303 1 Li px 17 3.448271 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.705119D-01 - MO Center= 1.4D-02, 9.3D-02, 1.2D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.709278D-01 + MO Center= -8.4D-03, 8.6D-02, -9.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.783647 5 Li s 127 6.773327 7 Li s - 10 -3.106382 1 Li s 98 -2.833582 6 Li s - 102 -2.647764 6 Li s 43 -2.469115 3 H s - 33 -2.395204 2 H s 53 -2.398417 4 H s - 150 -2.389554 8 H s 32 -1.683046 2 H s + 69 6.578788 5 Li s 127 6.559816 7 Li s + 10 -2.840265 1 Li s 98 -2.709012 6 Li s + 43 -2.553959 3 H s 150 -2.432732 8 H s + 33 -2.347883 2 H s 53 -2.342234 4 H s + 102 -1.836418 6 Li s 14 -1.748237 1 Li s - Vector 71 Occ=0.000000D+00 E= 2.798103D-01 - MO Center= 4.7D-03, 8.1D-01, 1.2D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.748212D-01 + MO Center= 1.2D-02, 8.1D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.532597 5 Li s 131 -5.550729 7 Li s - 69 3.995324 5 Li s 127 -4.013145 7 Li s - 33 -2.028722 2 H s 53 2.036232 4 H s - 72 1.685010 5 Li pz 128 -1.667350 7 Li px - 130 1.638833 7 Li pz 70 -1.608449 5 Li px + 131 -5.553842 7 Li s 73 5.505390 5 Li s + 127 -4.366443 7 Li s 69 4.323753 5 Li s + 33 -1.794092 2 H s 53 1.796493 4 H s + 72 1.734089 5 Li pz 130 1.737558 7 Li pz + 128 -1.717227 7 Li px 70 -1.696097 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.851029D-01 - MO Center= 5.8D-03, -6.5D-01, 2.2D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.839320D-01 + MO Center= -7.8D-03, -6.0D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.056368 6 Li dxx 117 -1.055101 6 Li dzz - 24 1.041927 1 Li dxx 29 -1.040509 1 Li dzz - 70 -0.508098 5 Li px 130 0.495320 7 Li pz - 73 0.414149 5 Li s 131 -0.401570 7 Li s - 88 -0.366548 5 Li dzz 141 0.360897 7 Li dxx + 117 -1.060314 6 Li dzz 24 1.054409 1 Li dxx + 29 -1.053828 1 Li dzz 112 1.058107 6 Li dxx + 70 -0.432356 5 Li px 130 0.433569 7 Li pz + 9 -0.371653 1 Li pz 7 0.359847 1 Li px + 97 0.359912 6 Li pz 141 0.357872 7 Li dxx - Vector 73 Occ=0.000000D+00 E= 3.016247D-01 - MO Center= -7.8D-03, 4.9D-01, -6.4D-03, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 2.999316D-01 + MO Center= -8.1D-03, 3.0D-01, -3.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.441926 1 Li s 73 -7.424471 5 Li s - 131 -7.407423 7 Li s 102 5.992203 6 Li s - 65 4.360005 5 Li s 123 4.356717 7 Li s - 96 -3.636357 6 Li py 8 -3.567534 1 Li py - 126 -3.393570 7 Li pz 66 -3.330019 5 Li px + 14 7.957098 1 Li s 131 -7.428250 7 Li s + 73 -7.379495 5 Li s 102 6.453292 6 Li s + 65 4.337370 5 Li s 123 4.354424 7 Li s + 96 -3.719564 6 Li py 8 -3.667888 1 Li py + 126 -3.554320 7 Li pz 66 -3.474548 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.111126D-01 - MO Center= 2.7D-02, 1.3D-01, 2.6D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.099563D-01 + MO Center= 1.9D-02, 1.8D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.838070 6 Li s 14 17.842353 1 Li s - 94 3.818176 6 Li s 6 -3.525397 1 Li s - 95 -3.280112 6 Li px 97 -3.223802 6 Li pz - 7 -3.137895 1 Li px 9 -3.086575 1 Li pz - 114 2.353347 6 Li dxz 26 -2.316579 1 Li dxz + 102 -19.138202 6 Li s 14 18.440270 1 Li s + 94 3.897506 6 Li s 6 -3.657124 1 Li s + 95 -3.325270 6 Li px 97 -3.269695 6 Li pz + 7 -3.217464 1 Li px 9 -3.169263 1 Li pz + 43 -2.503634 3 H s 150 2.363350 8 H s - Vector 75 Occ=0.000000D+00 E= 3.263620D-01 - MO Center= -2.7D-02, -2.2D-01, -2.8D-02, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.281015D-01 + MO Center= -2.2D-02, -1.5D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.232158 6 Li s 14 14.150657 1 Li s - 98 7.531128 6 Li s 10 -7.306841 1 Li s - 149 -2.865453 8 H s 42 2.729322 3 H s - 6 -2.391449 1 Li s 7 -2.249462 1 Li px - 95 -2.248401 6 Li px 9 -2.229236 1 Li pz + 14 13.142444 1 Li s 102 -13.186767 6 Li s + 98 7.733504 6 Li s 10 -7.579013 1 Li s + 149 -3.050122 8 H s 42 2.885708 3 H s + 6 -2.197882 1 Li s 7 -2.071717 1 Li px + 95 -2.057696 6 Li px 9 -1.992603 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.344393D-01 - MO Center= 1.5D-03, -3.2D-01, -7.2D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.286967D-01 + MO Center= 2.7D-03, -1.6D-01, -6.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.268846 5 Li s 131 -10.205087 7 Li s - 97 -2.941781 6 Li pz 95 2.901777 6 Li px - 9 -2.860395 1 Li pz 7 2.845153 1 Li px - 52 -2.555148 4 H s 32 2.533291 2 H s - 126 -2.136715 7 Li pz 68 -2.118175 5 Li pz + 73 11.511056 5 Li s 131 -11.532235 7 Li s + 97 -3.069545 6 Li pz 9 -3.032863 1 Li pz + 95 2.977734 6 Li px 7 2.939943 1 Li px + 67 2.503112 5 Li py 125 -2.489581 7 Li py + 126 -2.423250 7 Li pz 66 2.389553 5 Li px - Vector 77 Occ=0.000000D+00 E= 3.379259D-01 - MO Center= 1.5D-02, 1.4D-01, 2.2D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.423753D-01 + MO Center= 2.4D-02, 4.0D-01, 2.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.892124 5 Li s 127 4.886746 7 Li s - 14 4.346398 1 Li s 43 -4.069734 3 H s - 10 -3.817683 1 Li s 150 -3.835180 8 H s - 131 -3.778948 7 Li s 73 -3.653464 5 Li s - 102 3.256556 6 Li s 98 -3.205733 6 Li s + 127 5.539586 7 Li s 69 5.489765 5 Li s + 43 -4.951172 3 H s 150 -4.716429 8 H s + 10 -3.389438 1 Li s 14 2.711398 1 Li s + 98 -2.650042 6 Li s 32 2.624077 2 H s + 52 2.633267 4 H s 131 -2.271573 7 Li s - Vector 78 Occ=0.000000D+00 E= 3.520941D-01 - MO Center= -8.6D-03, 9.5D-01, -2.0D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.562425D-01 + MO Center= -5.0D-03, 6.4D-01, -1.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.347370 5 Li s 131 -7.379846 7 Li s - 32 -5.542757 2 H s 52 5.550687 4 H s - 67 3.918272 5 Li py 125 -3.920127 7 Li py - 65 -3.789238 5 Li s 123 3.791807 7 Li s - 69 -2.489673 5 Li s 127 2.492489 7 Li s + 131 -7.561495 7 Li s 73 7.516305 5 Li s + 32 -4.966591 2 H s 52 4.960015 4 H s + 65 -3.822920 5 Li s 123 3.826803 7 Li s + 67 3.572772 5 Li py 125 -3.587771 7 Li py + 69 -3.161398 5 Li s 127 3.119739 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.646588D-01 - MO Center= -4.9D-02, -4.0D-01, -6.2D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.650533D-01 + MO Center= 2.1D-02, 3.0D-02, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.707696 7 Li s 73 7.634426 5 Li s - 69 -3.674532 5 Li s 127 3.658729 7 Li s - 65 -2.267241 5 Li s 123 2.262766 7 Li s - 68 -1.848262 5 Li pz 124 1.807187 7 Li px - 126 -1.763036 7 Li pz 66 1.731450 5 Li px + 131 -6.788253 7 Li s 73 6.582572 5 Li s + 69 -3.253514 5 Li s 127 3.176031 7 Li s + 68 -1.695642 5 Li pz 65 -1.684247 5 Li s + 123 1.659806 7 Li s 124 1.622800 7 Li px + 32 1.602733 2 H s 52 -1.589722 4 H s - Vector 80 Occ=0.000000D+00 E= 3.700835D-01 - MO Center= 7.3D-03, -3.7D-01, 6.4D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.664118D-01 + MO Center= -2.1D-02, 7.8D-01, 5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.844300 6 Li s 14 9.191271 1 Li s - 73 -9.195867 5 Li s 131 -9.202439 7 Li s - 33 3.206451 2 H s 53 3.199168 4 H s - 67 -2.918183 5 Li py 125 -2.924627 7 Li py - 98 -2.799495 6 Li s 32 -2.710465 2 H s + 14 6.672403 1 Li s 102 6.663732 6 Li s + 73 -6.588453 5 Li s 131 -6.279181 7 Li s + 42 3.034894 3 H s 149 2.990094 8 H s + 67 -2.294110 5 Li py 125 -2.297477 7 Li py + 127 -1.644253 7 Li s 69 -1.499521 5 Li s - Vector 81 Occ=0.000000D+00 E= 3.724054D-01 - MO Center= 1.0D-02, 6.9D-01, 2.3D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.713552D-01 + MO Center= 1.7D-02, -5.7D-01, 5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.324442 6 Li s 14 6.008378 1 Li s - 73 -5.974685 5 Li s 131 -5.940968 7 Li s - 42 2.576401 3 H s 149 2.577442 8 H s - 32 1.715550 2 H s 52 1.716693 4 H s - 67 -1.695311 5 Li py 125 -1.698930 7 Li py + 101 -1.292482 6 Li pz 9 -1.264861 1 Li pz + 7 1.256213 1 Li px 99 1.250383 6 Li px + 13 1.217609 1 Li pz 11 -1.202354 1 Li px + 97 1.179010 6 Li pz 95 -1.158675 6 Li px + 105 1.046346 6 Li pz 103 -1.022639 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.726602D-01 - MO Center= 5.7D-02, -6.3D-01, 4.7D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.769113D-01 + MO Center= 2.3D-03, -3.8D-01, 4.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.267462 6 Li pz 99 -1.216128 6 Li px - 9 1.141380 1 Li pz 13 -1.134693 1 Li pz - 7 -1.125286 1 Li px 11 1.103797 1 Li px - 105 -1.059751 6 Li pz 73 -0.997772 5 Li s - 103 0.989097 6 Li px 97 -0.966746 6 Li pz + 102 9.532497 6 Li s 14 9.135633 1 Li s + 73 -8.940073 5 Li s 131 -8.935134 7 Li s + 98 -3.112028 6 Li s 33 2.697654 2 H s + 53 2.687795 4 H s 10 -2.582205 1 Li s + 67 -2.444932 5 Li py 125 -2.452648 7 Li py - Vector 83 Occ=0.000000D+00 E= 3.872672D-01 - MO Center= -1.3D-02, -2.5D-01, -1.4D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.869047D-01 + MO Center= -1.6D-02, -2.9D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.849157 1 Li s 102 -12.744933 6 Li s - 10 2.119988 1 Li s 15 2.023672 1 Li px - 103 2.019206 6 Li px 17 1.979384 1 Li pz - 105 1.979533 6 Li pz 98 -1.946759 6 Li s - 12 1.763635 1 Li py 100 -1.715883 6 Li py + 14 13.241495 1 Li s 102 -13.163528 6 Li s + 15 2.099531 1 Li px 103 2.094432 6 Li px + 17 2.066600 1 Li pz 105 2.073865 6 Li pz + 12 1.808771 1 Li py 100 -1.765307 6 Li py + 8 -1.654921 1 Li py 96 1.644264 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.967599D-01 - MO Center= -1.0D-02, -4.7D-01, -1.7D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.989574D-01 + MO Center= -2.2D-02, -5.9D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.465209 2 H s 53 3.481753 4 H s - 6 2.410714 1 Li s 94 2.297441 6 Li s - 102 -2.226655 6 Li s 73 1.568857 5 Li s - 131 1.565959 7 Li s 14 -1.553039 1 Li s - 42 1.541406 3 H s 69 -1.498410 5 Li s + 33 3.943827 2 H s 53 3.939866 4 H s + 6 2.340366 1 Li s 69 -2.148319 5 Li s + 127 -2.158039 7 Li s 42 2.067061 3 H s + 94 2.009886 6 Li s 32 -1.937685 2 H s + 52 -1.865770 4 H s 10 1.809171 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.017284D-01 - MO Center= -1.6D-02, -1.1D+00, -2.1D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.012305D-01 + MO Center= -7.5D-03, -4.7D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.095352 6 Li s 10 10.013924 1 Li s - 11 2.627708 1 Li px 8 2.604320 1 Li py - 13 2.592505 1 Li pz 99 2.585382 6 Li px - 96 -2.539237 6 Li py 101 2.547333 6 Li pz - 94 -2.192315 6 Li s 149 -2.046800 8 H s + 52 -7.549095 4 H s 32 7.497649 2 H s + 131 -2.528065 7 Li s 73 2.513315 5 Li s + 9 -2.411838 1 Li pz 97 -2.413710 6 Li pz + 7 2.394108 1 Li px 95 2.367819 6 Li px + 53 1.622255 4 H s 33 -1.569817 2 H s - Vector 86 Occ=0.000000D+00 E= 4.076048D-01 - MO Center= -2.1D-02, -2.7D-01, -1.6D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.018953D-01 + MO Center= -1.1D-02, -9.3D-01, -8.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.681853 2 H s 52 -6.691121 4 H s - 9 -2.306583 1 Li pz 7 2.281898 1 Li px - 97 -2.287088 6 Li pz 95 2.254443 6 Li px - 33 -1.930456 2 H s 53 1.902739 4 H s - 73 1.396484 5 Li s 131 -1.397268 7 Li s + 98 -10.267613 6 Li s 10 10.089572 1 Li s + 102 -3.063543 6 Li s 14 2.925431 1 Li s + 11 2.640491 1 Li px 13 2.607456 1 Li pz + 8 2.571765 1 Li py 99 2.548481 6 Li px + 96 -2.511141 6 Li py 101 2.504951 6 Li pz - Vector 87 Occ=0.000000D+00 E= 4.206864D-01 - MO Center= 1.1D-02, 6.1D-01, 1.2D-02, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.185565D-01 + MO Center= 8.0D-03, 5.9D-01, -8.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.726699 5 Li px 124 -1.709720 7 Li px - 126 -1.702133 7 Li pz 68 1.689836 5 Li pz - 28 -1.237316 1 Li dyz 25 1.214109 1 Li dxy - 116 1.172038 6 Li dyz 9 -1.149772 1 Li pz - 113 -1.151551 6 Li dxy 7 1.135112 1 Li px + 124 -1.774813 7 Li px 68 1.761861 5 Li pz + 66 1.741044 5 Li px 126 -1.696172 7 Li pz + 28 -1.338197 1 Li dyz 25 1.316679 1 Li dxy + 9 -1.235056 1 Li pz 7 1.211487 1 Li px + 84 -1.199886 5 Li dxy 116 1.205709 6 Li dyz - Vector 88 Occ=0.000000D+00 E= 4.259404D-01 - MO Center= -1.6D-02, -2.8D-01, -7.9D-03, r^2= 9.2D+00 + Vector 88 Occ=0.000000D+00 E= 4.203915D-01 + MO Center= 6.2D-03, -1.3D-01, 4.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.765668 2 H s 52 -3.751465 4 H s - 53 -3.497885 4 H s 33 3.478783 2 H s - 73 -3.269307 5 Li s 131 3.234166 7 Li s - 67 -2.242734 5 Li py 125 2.247955 7 Li py - 144 -1.803954 7 Li dyy 86 1.794871 5 Li dyy + 33 3.359373 2 H s 53 -3.360416 4 H s + 67 -2.239407 5 Li py 125 2.233926 7 Li py + 32 2.200704 2 H s 52 -2.198641 4 H s + 73 -1.925901 5 Li s 86 1.915077 5 Li dyy + 131 1.923956 7 Li s 144 -1.909643 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.310431D-01 - MO Center= 5.1D-02, -6.5D-03, 4.8D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.295724D-01 + MO Center= 1.2D-01, 3.2D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.044909 8 H s 14 3.692010 1 Li s - 42 -3.667330 3 H s 102 -3.256411 6 Li s - 66 -1.796644 5 Li px 126 -1.772050 7 Li pz - 98 -1.740372 6 Li s 124 -1.699980 7 Li px - 68 -1.675466 5 Li pz 27 -1.276639 1 Li dyy + 69 10.759530 5 Li s 127 10.782954 7 Li s + 98 -6.754241 6 Li s 10 -6.551956 1 Li s + 43 -5.588040 3 H s 150 -5.602726 8 H s + 14 3.202163 1 Li s 131 -2.706723 7 Li s + 73 -2.692960 5 Li s 72 2.315093 5 Li pz - Vector 90 Occ=0.000000D+00 E= 4.327529D-01 - MO Center= -2.7D-02, 4.1D-01, -2.9D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.307812D-01 + MO Center= -1.2D-01, 2.7D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.191943 5 Li s 127 11.192704 7 Li s - 10 -7.081382 1 Li s 98 -6.979290 6 Li s - 43 -5.565277 3 H s 150 -5.288222 8 H s - 130 -2.366807 7 Li pz 70 -2.317289 5 Li px - 72 2.267637 5 Li pz 128 2.229579 7 Li px + 42 4.107170 3 H s 149 -3.945965 8 H s + 102 3.304448 6 Li s 14 -2.784595 1 Li s + 10 -2.133504 1 Li s 124 1.959360 7 Li px + 68 1.915752 5 Li pz 66 1.625528 5 Li px + 126 1.618431 7 Li pz 69 1.606090 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.487739D-01 - MO Center= -3.4D-02, -6.7D-01, -3.8D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.511435D-01 + MO Center= -2.8D-02, -6.1D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.278833 1 Li pz 97 3.271279 6 Li pz - 7 3.212217 1 Li px 95 -3.205995 6 Li px - 116 2.126851 6 Li dyz 113 -2.080073 6 Li dxy - 25 2.057696 1 Li dxy 28 -2.063985 1 Li dyz - 84 -1.644762 5 Li dxy 142 1.651092 7 Li dxy + 9 -3.340625 1 Li pz 7 3.301096 1 Li px + 97 3.303055 6 Li pz 95 -3.258830 6 Li px + 116 2.157795 6 Li dyz 113 -2.106608 6 Li dxy + 28 -2.081291 1 Li dyz 25 2.056385 1 Li dxy + 142 1.669486 7 Li dxy 84 -1.650551 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.548897D-01 - MO Center= -1.9D-02, -2.3D-01, -2.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.558689D-01 + MO Center= -3.4D-03, 7.5D-04, -7.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.727449 3 H s 149 2.504056 8 H s - 69 2.129578 5 Li s 127 2.128198 7 Li s - 10 -2.101870 1 Li s 8 1.998712 1 Li py - 98 -2.000660 6 Li s 126 2.006189 7 Li pz - 68 -1.977492 5 Li pz 66 1.936108 5 Li px + 42 3.409211 3 H s 149 3.181515 8 H s + 69 2.681860 5 Li s 127 2.673266 7 Li s + 10 -2.534354 1 Li s 98 -2.501600 6 Li s + 66 2.123731 5 Li px 68 -2.118746 5 Li pz + 73 -2.116125 5 Li s 124 -2.119046 7 Li px - Vector 93 Occ=0.000000D+00 E= 4.672750D-01 - MO Center= 2.0D-02, -2.7D-01, 2.2D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.677997D-01 + MO Center= 6.9D-03, -3.5D-01, 8.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.620250 5 Li s 131 -4.623785 7 Li s - 67 -3.344382 5 Li py 125 3.330739 7 Li py - 32 3.232452 2 H s 52 -3.233176 4 H s - 127 2.951723 7 Li s 69 -2.924279 5 Li s - 86 2.414169 5 Li dyy 144 -2.406790 7 Li dyy + 131 -4.602655 7 Li s 73 4.579372 5 Li s + 67 -3.006702 5 Li py 125 2.992302 7 Li py + 127 2.749747 7 Li s 69 -2.727358 5 Li s + 86 2.129308 5 Li dyy 144 -2.122950 7 Li dyy + 33 -2.082413 2 H s 53 2.089754 4 H s - Vector 94 Occ=0.000000D+00 E= 4.784345D-01 - MO Center= -3.5D-02, -6.4D-01, -3.5D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.737773D-01 + MO Center= -2.3D-02, -5.0D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.702292 2 H s 52 4.704455 4 H s - 33 -3.748258 2 H s 53 -3.740938 4 H s - 10 3.313311 1 Li s 98 3.097356 6 Li s - 42 2.641229 3 H s 149 2.502060 8 H s - 102 -2.479182 6 Li s 14 -2.319889 1 Li s + 32 4.273272 2 H s 52 4.270769 4 H s + 33 -3.897571 2 H s 53 -3.883642 4 H s + 42 3.328869 3 H s 149 3.178059 8 H s + 10 2.682548 1 Li s 102 -2.657595 6 Li s + 98 2.534605 6 Li s 14 -2.504441 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.874397D-01 - MO Center= 7.3D-03, -1.6D-01, 6.0D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.815408D-01 + MO Center= -2.8D-03, -3.6D-02, -2.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.236218 6 Li py 8 4.118773 1 Li py - 14 -3.446950 1 Li s 102 3.404267 6 Li s - 43 3.307269 3 H s 150 -3.071391 8 H s - 115 -2.496127 6 Li dyy 114 2.417564 6 Li dxz - 27 2.272268 1 Li dyy 26 -2.229514 1 Li dxz + 8 3.972484 1 Li py 96 -3.979871 6 Li py + 43 3.695411 3 H s 150 -3.483454 8 H s + 14 -3.071181 1 Li s 102 3.009467 6 Li s + 98 2.454604 6 Li s 115 -2.423835 6 Li dyy + 27 2.273309 1 Li dyy 114 2.217224 6 Li dxz - Vector 96 Occ=0.000000D+00 E= 5.373805D-01 - MO Center= 7.9D-02, 3.5D-01, 8.0D-02, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 5.387088D-01 + MO Center= 2.3D-01, 2.3D-01, 2.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.823067 6 Li s 73 -5.075112 5 Li s - 131 -5.074384 7 Li s 14 4.316729 1 Li s - 67 -3.816779 5 Li py 96 -3.769902 6 Li py - 125 -3.785059 7 Li py 8 -3.489254 1 Li py - 126 -3.239616 7 Li pz 66 -3.173860 5 Li px + 94 4.709933 6 Li s 42 4.519351 3 H s + 102 -4.538754 6 Li s 95 -4.454937 6 Li px + 97 -4.374537 6 Li pz 150 4.130208 8 H s + 149 -3.662371 8 H s 6 -3.435244 1 Li s + 114 2.844854 6 Li dxz 73 2.765825 5 Li s + + Vector 97 Occ=0.000000D+00 E= 5.397458D-01 + MO Center= -2.1D-01, 3.2D-01, -2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.462061 1 Li s 73 -4.746296 5 Li s + 131 -4.757928 7 Li s 102 4.008837 6 Li s + 43 -3.759039 3 H s 96 -3.670964 6 Li py + 7 -3.615762 1 Li px 9 -3.577927 1 Li pz + 68 3.454836 5 Li pz 124 3.424771 7 Li px + + Vector 98 Occ=0.000000D+00 E= 6.035744D-01 + MO Center= -1.0D-02, -2.8D-01, -1.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 23.303048 1 Li s 102 -22.941951 6 Li s + 7 -5.914352 1 Li px 9 -5.832097 1 Li pz + 95 -5.711324 6 Li px 97 -5.603415 6 Li pz + 6 -5.163137 1 Li s 94 5.119255 6 Li s + 98 -3.192446 6 Li s 10 3.148690 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.417250D-01 + MO Center= 5.8D-03, 4.3D-01, 8.7D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.461044 7 Li s 73 11.336002 5 Li s + 126 -3.966942 7 Li pz 66 3.847417 5 Li px + 68 -3.771694 5 Li pz 124 3.760243 7 Li px + 67 3.645688 5 Li py 125 -3.625697 7 Li py + 143 -2.693823 7 Li dxz 85 2.656172 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.562265D-01 + MO Center= 9.3D-03, 1.2D-01, 8.5D-03, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.658543 6 Li s 73 -7.331074 5 Li s + 14 7.230733 1 Li s 131 -7.200361 7 Li s + 65 4.258094 5 Li s 123 4.272184 7 Li s + 96 -3.229832 6 Li py 8 -3.067149 1 Li py + 42 -3.034111 3 H s 149 -2.999895 8 H s + + Vector 101 Occ=0.000000D+00 E= 8.245658D-01 + MO Center= 3.0D-02, 8.9D-01, 2.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.359038 2 H s 52 -3.373910 4 H s + 67 -2.294577 5 Li py 125 2.283567 7 Li py + 73 -1.819808 5 Li s 131 1.812705 7 Li s + 86 1.665734 5 Li dyy 144 -1.653420 7 Li dyy + 145 -1.426485 7 Li dyz 84 1.395558 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.490992D-01 + MO Center= -1.5D-02, -7.5D-01, -2.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.293864 2 H s 52 -3.243427 4 H s + 69 0.975949 5 Li s 127 -0.895191 7 Li s + 123 0.866053 7 Li s 65 -0.853027 5 Li s + 9 -0.822049 1 Li pz 24 0.810579 1 Li dxx + 7 0.806524 1 Li px 97 -0.802653 6 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.550966D-01 + MO Center= -4.1D-03, 4.6D-02, 1.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.030832 6 Li s 6 2.985187 1 Li s + 42 2.710922 3 H s 149 2.611883 8 H s + 127 -2.519199 7 Li s 69 -2.481059 5 Li s + 102 2.235770 6 Li s 126 1.803827 7 Li pz + 68 -1.776569 5 Li pz 66 1.755459 5 Li px + + Vector 104 Occ=0.000000D+00 E= 8.583379D-01 + MO Center= -1.1D-01, -1.8D-01, 1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.115429 6 Li pz 95 -1.092545 6 Li px + 9 -1.041992 1 Li pz 7 1.034651 1 Li px + 117 -0.871244 6 Li dzz 24 0.854916 1 Li dxx + 29 -0.824480 1 Li dzz 112 0.800200 6 Li dxx + 116 0.679546 6 Li dyz 113 -0.613532 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 8.591014D-01 + MO Center= 1.0D-01, -7.0D-01, -1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.691163 6 Li s 10 2.545439 1 Li s + 14 -1.760382 1 Li s 102 1.715629 6 Li s + 6 -1.549498 1 Li s 94 1.420599 6 Li s + 43 -1.403749 3 H s 150 1.364966 8 H s + 115 -1.139946 6 Li dyy 27 1.108961 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.119167D-01 + MO Center= 9.7D-03, 5.1D-01, 1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.700100 1 Li dxx 29 -0.701324 1 Li dzz + 9 -0.690175 1 Li pz 7 0.680307 1 Li px + 112 0.678944 6 Li dxx 117 -0.678283 6 Li dzz + 97 0.638866 6 Li pz 95 -0.628263 6 Li px + 49 0.619540 3 H pz 156 -0.616651 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.514676D-01 + MO Center= 1.9D-02, 9.0D-01, 2.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.779399 6 Li s 73 -2.622163 5 Li s + 131 -2.626175 7 Li s 14 2.516940 1 Li s + 43 -1.885175 3 H s 150 -1.806759 8 H s + 69 1.236004 5 Li s 127 1.241200 7 Li s + 149 1.175060 8 H s 148 -1.011166 8 H s + + Vector 108 Occ=0.000000D+00 E= 9.667531D-01 + MO Center= -1.7D-03, -1.7D-01, -8.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.149762 2 H s 52 -4.156493 4 H s + 65 1.915412 5 Li s 123 -1.904530 7 Li s + 33 -1.601503 2 H s 53 1.597246 4 H s + 85 -1.216792 5 Li dxz 143 1.211345 7 Li dxz + 67 -1.182961 5 Li py 125 1.160083 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.790842D-01 + MO Center= -1.0D-02, -5.0D-01, -9.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.642752 1 Li s 94 2.574703 6 Li s + 69 -2.246335 5 Li s 127 -2.251570 7 Li s + 53 1.474002 4 H s 33 1.454030 2 H s + 115 -1.075238 6 Li dyy 27 -1.033278 1 Li dyy + 123 -0.885976 7 Li s 65 -0.867984 5 Li s + + Vector 110 Occ=0.000000D+00 E= 1.020326D+00 + MO Center= 2.3D-02, 1.1D+00, 2.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.455696 1 Li s 102 -14.491378 6 Li s + 42 3.179600 3 H s 149 -3.066661 8 H s + 7 -2.270528 1 Li px 9 -2.242113 1 Li pz + 95 -2.199335 6 Li px 97 -2.152946 6 Li pz + 96 2.059913 6 Li py 8 -1.832530 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.082322D+00 + MO Center= 1.4D-03, 4.4D-02, 1.7D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.502569 5 Li s 123 4.502690 7 Li s + 32 -3.486239 2 H s 52 -3.482099 4 H s + 149 -1.866172 8 H s 42 -1.836322 3 H s + 69 -1.743976 5 Li s 127 -1.751631 7 Li s + 10 1.527765 1 Li s 98 1.509301 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.090028D+00 + MO Center= -1.3D-02, -7.7D-01, -1.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.682509 2 H s 52 1.682656 4 H s + 108 -1.170380 6 Li dxz 20 -1.160274 1 Li dxz + 69 1.145102 5 Li s 127 1.148280 7 Li s + 149 1.080912 8 H s 42 1.054500 3 H s + 14 -0.995605 1 Li s 126 0.909539 7 Li pz + + Vector 113 Occ=0.000000D+00 E= 1.150768D+00 + MO Center= -6.5D-03, 2.3D-01, 1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.106228 6 Li s 14 7.017171 1 Li s + 6 2.809200 1 Li s 94 -2.646911 6 Li s + 10 2.197867 1 Li s 98 -2.064301 6 Li s + 41 1.715687 3 H s 148 -1.703408 8 H s + 27 -1.368250 1 Li dyy 115 1.340407 6 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.157155D+00 + MO Center= 7.1D-03, -4.1D-01, -1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.717218 1 Li dyz 19 0.701790 1 Li dxy + 110 0.702024 6 Li dyz 107 -0.693400 6 Li dxy + 81 0.572300 5 Li dyz 136 -0.569652 7 Li dxy + 78 0.566572 5 Li dxy 139 -0.539717 7 Li dyz + 116 -0.516535 6 Li dyz 28 0.509947 1 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.169879D+00 + MO Center= 3.3D-02, 6.4D-03, 2.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.868753 6 Li s 6 3.804192 1 Li s + 14 -3.313221 1 Li s 73 2.974000 5 Li s + 131 2.929172 7 Li s 98 2.700847 6 Li s + 102 -2.638585 6 Li s 10 2.417685 1 Li s + 69 -1.590810 5 Li s 65 -1.578152 5 Li s + + Vector 116 Occ=0.000000D+00 E= 1.178373D+00 + MO Center= -2.0D-02, 3.0D-02, -1.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.902887 7 Li s 65 4.860633 5 Li s + 127 -2.414062 7 Li s 69 2.380896 5 Li s + 131 2.188978 7 Li s 73 -2.122460 5 Li s + 141 1.425230 7 Li dxx 88 -1.417894 5 Li dzz + 83 -1.395951 5 Li dxx 146 1.397755 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.179457D+00 + MO Center= -1.1D-02, 7.3D-01, -1.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.654117 6 Li s 14 -2.068371 1 Li s + 148 -1.753194 8 H s 41 1.719856 3 H s + 10 -1.706368 1 Li s 98 1.380727 6 Li s + 150 -1.262308 8 H s 43 1.247992 3 H s + 42 0.875440 3 H s 47 0.815004 3 H px + + Vector 118 Occ=0.000000D+00 E= 1.213034D+00 + MO Center= 2.2D-03, 3.6D-01, 3.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -1.598015 7 Li s 73 1.584054 5 Li s + 53 -1.573300 4 H s 33 1.560911 2 H s + 126 -1.413747 7 Li pz 66 1.381628 5 Li px + 68 -1.382671 5 Li pz 124 1.367372 7 Li px + 143 -1.236320 7 Li dxz 85 1.224034 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.217972D+00 + MO Center= 6.6D-03, -2.0D-01, 8.2D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.101971 6 Li dyz 97 1.068748 6 Li pz + 113 -1.073374 6 Li dxy 7 1.045510 1 Li px + 9 -1.047652 1 Li pz 95 -1.041941 6 Li px + 25 1.034239 1 Li dxy 28 -1.033667 1 Li dyz + 142 0.869478 7 Li dxy 87 -0.855583 5 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.239281D+00 + MO Center= -1.1D-02, -9.7D-01, -1.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.112196 6 Li s 14 5.038716 1 Li s + 94 3.904969 6 Li s 6 -3.849911 1 Li s + 10 -3.189006 1 Li s 98 3.199726 6 Li s + 96 1.615880 6 Li py 8 -1.488999 1 Li py + 7 -1.447186 1 Li px 9 -1.434824 1 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.249699D+00 + MO Center= 1.6D-02, 7.3D-01, 1.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.717039 5 Li s 127 5.722662 7 Li s + 43 -3.344489 3 H s 98 -3.299521 6 Li s + 65 3.266760 5 Li s 123 3.270858 7 Li s + 10 -3.247506 1 Li s 150 -3.237108 8 H s + 14 2.368600 1 Li s 73 -2.309331 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.305373D+00 + MO Center= -3.3D-01, -4.1D-01, -3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.907118 6 Li s 33 2.468378 2 H s + 53 2.467115 4 H s 32 -1.922156 2 H s + 52 -1.922952 4 H s 6 1.460533 1 Li s + 131 -1.410242 7 Li s 73 -1.396988 5 Li s + 98 -1.132646 6 Li s 21 -0.819136 1 Li dyy + + Vector 123 Occ=0.000000D+00 E= 1.306021D+00 + MO Center= 3.1D-01, -4.5D-01, 3.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.190531 1 Li s 102 -2.908139 6 Li s + 94 2.067156 6 Li s 6 -1.323003 1 Li s + 96 1.192903 6 Li py 33 1.161768 2 H s + 53 1.158036 4 H s 10 -1.119407 1 Li s + 32 -0.911067 2 H s 52 -0.908966 4 H s + + Vector 124 Occ=0.000000D+00 E= 1.320878D+00 + MO Center= 3.9D-02, -1.5D-01, 2.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.534744 1 Li dxx 23 -0.524640 1 Li dzz + 111 -0.526754 6 Li dzz 106 0.520929 6 Li dxx + 77 0.460201 5 Li dxx 140 -0.450963 7 Li dzz + 82 -0.441109 5 Li dzz 135 0.437758 7 Li dxx + 156 -0.438562 8 H pz 154 0.429837 8 H px + + Vector 125 Occ=0.000000D+00 E= 1.325756D+00 + MO Center= -3.1D-02, 2.5D-02, -3.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.275455 5 Li s 123 -1.269050 7 Li s + 69 -0.876923 5 Li s 127 0.879263 7 Li s + 79 -0.839062 5 Li dxz 137 0.837090 7 Li dxz + 33 -0.769966 2 H s 53 0.758722 4 H s + 22 -0.636883 1 Li dyz 19 0.626094 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.358088D+00 + MO Center= -1.1D-02, 4.4D-02, -1.4D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -1.622960 6 Li s 65 1.515455 5 Li s + 123 1.520458 7 Li s 14 1.482028 1 Li s + 131 -1.352063 7 Li s 6 -1.341078 1 Li s + 73 -1.340075 5 Li s 102 1.260307 6 Li s + 52 0.901885 4 H s 32 0.897169 2 H s + + Vector 127 Occ=0.000000D+00 E= 1.361867D+00 + MO Center= -1.5D-02, -1.1D+00, -2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.735903 1 Li s 94 -6.641840 6 Li s + 115 2.308086 6 Li dyy 27 -2.274212 1 Li dyy + 98 -1.896870 6 Li s 10 1.821267 1 Li s + 114 -1.651435 6 Li dxz 26 1.607281 1 Li dxz + 29 -1.420975 1 Li dzz 24 -1.394689 1 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.373704D+00 + MO Center= 1.3D-02, 3.5D-01, 1.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.540122 3 H pz 47 0.533884 3 H px + 156 0.535579 8 H pz 154 -0.524693 8 H px + 78 0.473994 5 Li dxy 139 -0.473261 7 Li dyz + 135 -0.455444 7 Li dxx 82 0.450455 5 Li dzz + 136 -0.435997 7 Li dxy 77 -0.423537 5 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.449347D+00 + MO Center= -1.7D-02, -7.3D-01, -2.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.301598 7 Li s 73 4.244407 5 Li s + 123 -2.706639 7 Li s 65 2.641792 5 Li s + 144 1.454114 7 Li dyy 33 -1.421522 2 H s + 86 -1.428139 5 Li dyy 53 1.421020 4 H s + 146 1.393181 7 Li dzz 141 1.354858 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.456296D+00 + MO Center= -1.3D-02, -2.9D-01, -1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.118702 6 Li s 6 3.081841 1 Li s + 69 -2.312268 5 Li s 127 -2.294491 7 Li s + 65 2.222899 5 Li s 123 2.136383 7 Li s + 98 1.890550 6 Li s 14 -1.879562 1 Li s + 73 1.884897 5 Li s 10 1.853531 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.491544D+00 + MO Center= 5.6D-03, 5.9D-01, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.525284 5 Li s 131 -1.515940 7 Li s + 139 -0.818584 7 Li dyz 78 0.790774 5 Li dxy + 81 -0.768466 5 Li dyz 136 0.768656 7 Li dxy + 79 0.531613 5 Li dxz 137 -0.524643 7 Li dxz + 38 0.506384 2 H py 58 -0.505231 4 H py + + Vector 132 Occ=0.000000D+00 E= 1.552693D+00 + MO Center= 3.8D-02, 1.2D+00, 4.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.472265 3 H s 148 -5.474047 8 H s + 47 2.645055 3 H px 154 2.657664 8 H px + 49 2.600378 3 H pz 156 2.613119 8 H pz + 43 -2.362711 3 H s 150 2.280213 8 H s + 102 1.966092 6 Li s 14 -1.905782 1 Li s + + Vector 133 Occ=0.000000D+00 E= 1.596202D+00 + MO Center= -4.1D-03, 1.2D-01, -7.0D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.988071 5 Li s 123 12.962413 7 Li s + 6 11.633862 1 Li s 94 11.487765 6 Li s + 86 -4.787297 5 Li dyy 144 -4.778531 7 Li dyy + 88 -4.616575 5 Li dzz 83 -4.589276 5 Li dxx + 141 -4.597094 7 Li dxx 146 -4.592185 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.645376D+00 + MO Center= 1.6D-02, 8.2D-01, 1.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.791429 5 Li s 123 -16.759195 7 Li s + 86 -6.616421 5 Li dyy 144 6.595120 7 Li dyy + 83 -6.325777 5 Li dxx 88 -6.307180 5 Li dzz + 146 6.329832 7 Li dzz 141 6.282455 7 Li dxx + 61 -3.127059 5 Li s 119 3.120130 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.699226D+00 + MO Center= -1.5D-02, -4.5D-01, -7.8D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.946426 1 Li s 94 13.915157 6 Li s + 123 -9.069836 7 Li s 65 -8.983585 5 Li s + 115 -5.748313 6 Li dyy 27 -5.689618 1 Li dyy + 24 -5.453996 1 Li dxx 29 -5.458880 1 Li dzz + 112 -5.407727 6 Li dxx 117 -5.404294 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.727533D+00 + MO Center= -1.6D-02, -1.1D+00, -2.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.909943 1 Li s 102 -14.935046 6 Li s + 94 -13.848917 6 Li s 6 13.747287 1 Li s + 24 -6.526218 1 Li dxx 112 6.545244 6 Li dxx + 29 -6.504941 1 Li dzz 117 6.518572 6 Li dzz + 115 6.013158 6 Li dyy 27 -5.931231 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.427156D+00 + MO Center= -9.2D-03, -6.6D-01, -1.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.499050 4 H s 32 2.485113 2 H s + 31 -2.006956 2 H s 51 -2.015255 4 H s + 102 -1.967270 6 Li s 131 1.923609 7 Li s + 14 -1.901774 1 Li s 73 1.909691 5 Li s + 33 -1.582216 2 H s 53 -1.587150 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.471841D+00 + MO Center= -2.1D-02, -8.4D-01, -1.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.990298 2 H s 52 -2.981967 4 H s + 31 -2.096175 2 H s 51 2.087377 4 H s + 73 1.981599 5 Li s 131 -1.978392 7 Li s + 33 -1.344731 2 H s 53 1.336308 4 H s + 30 1.165690 2 H s 50 -1.160708 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.586950D+00 + MO Center= 4.4D-02, 1.3D+00, 4.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.107785 8 H s 42 1.963006 3 H s + 148 -1.549748 8 H s 69 1.355808 5 Li s + 127 1.357427 7 Li s 6 -1.262099 1 Li s + 41 -1.267562 3 H s 150 -1.122239 8 H s + 147 1.083872 8 H s 102 -1.024881 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.629689D+00 + MO Center= 2.3D-02, 1.5D+00, 3.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.119807 3 H s 148 -4.011051 8 H s + 42 -2.681615 3 H s 149 2.497203 8 H s + 14 2.090419 1 Li s 102 -1.968556 6 Li s + 94 1.816886 6 Li s 43 1.683743 3 H s + 6 -1.653123 1 Li s 150 -1.606570 8 H s + + Vector 141 Occ=0.000000D+00 E= 3.473929D+00 + MO Center= -1.5D-02, -9.0D-01, -2.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.939408 6 Li s 14 1.918648 1 Li s + 6 -1.526171 1 Li s 94 1.516206 6 Li s + 98 -1.124163 6 Li s 10 1.107169 1 Li s + 34 0.656032 2 H px 54 0.657027 4 H px + 36 0.644503 2 H pz 56 0.647513 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.491238D+00 + MO Center= -2.1D-02, -9.1D-01, -1.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666541 2 H px 54 -0.658040 4 H px + 56 -0.654002 4 H pz 36 0.648984 2 H pz + 97 0.626217 6 Li pz 9 -0.615510 1 Li pz + 95 -0.617448 6 Li px 7 0.604014 1 Li px + 37 -0.588562 2 H px 57 0.580501 4 H px + + Vector 143 Occ=0.000000D+00 E= 3.511788D+00 + MO Center= -1.9D-02, -9.3D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.222053 5 Li s 123 -1.225423 7 Li s + 73 -0.988520 5 Li s 131 0.992291 7 Li s + 35 -0.790812 2 H py 55 0.794187 4 H py + 38 0.754487 2 H py 58 -0.757513 4 H py + 67 -0.566176 5 Li py 125 0.564898 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.533015D+00 + MO Center= -1.6D-02, -9.1D-01, -2.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.174692 5 Li s 123 1.172147 7 Li s + 69 -0.961356 5 Li s 127 -0.962968 7 Li s + 55 0.873820 4 H py 35 0.869076 2 H py + 10 0.862075 1 Li s 98 0.852169 6 Li s + 58 -0.834805 4 H py 38 -0.830422 2 H py + + Vector 145 Occ=0.000000D+00 E= 3.588798D+00 + MO Center= -1.2D-02, -8.7D-01, -2.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.788282 4 H s 32 1.775207 2 H s + 65 1.425004 5 Li s 123 -1.429203 7 Li s + 56 0.575949 4 H pz 34 -0.561122 2 H px + 53 0.553096 4 H s 33 -0.550317 2 H s + 36 0.545912 2 H pz 54 -0.545310 4 H px + + Vector 146 Occ=0.000000D+00 E= 3.619786D+00 + MO Center= 1.3D-02, 6.9D-01, 2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.979685 5 Li s 127 1.982923 7 Li s + 14 1.850363 1 Li s 73 -1.781398 5 Li s + 131 -1.785463 7 Li s 102 1.716953 6 Li s + 43 -1.308940 3 H s 32 1.294981 2 H s + 52 1.275873 4 H s 150 -1.236415 8 H s + + Vector 147 Occ=0.000000D+00 E= 3.708859D+00 + MO Center= 4.8D-03, 1.1D-01, 5.7D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.408026 2 H s 52 1.409056 4 H s + 41 0.788029 3 H s 148 0.786002 8 H s + 33 -0.717919 2 H s 53 -0.717781 4 H s + 43 0.650411 3 H s 94 -0.647749 6 Li s + 6 -0.635257 1 Li s 150 0.634994 8 H s + + Vector 148 Occ=0.000000D+00 E= 4.136664D+00 + MO Center= 4.5D-02, 1.5D+00, 4.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.766225 5 Li s 123 -1.753476 7 Li s + 153 -0.638611 8 H pz 151 0.627395 8 H px + 46 -0.621748 3 H pz 44 0.611775 3 H px + 156 0.526845 8 H pz 154 -0.517309 8 H px + 49 0.513631 3 H pz 47 -0.505641 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.169287D+00 + MO Center= 2.5D-02, 1.2D+00, 3.3D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.666688 3 H s 149 1.646246 8 H s + 6 1.338715 1 Li s 94 1.249786 6 Li s + 32 1.162089 2 H s 52 1.158854 4 H s + 123 -1.124255 7 Li s 65 -1.113876 5 Li s + 69 1.092870 5 Li s 127 1.097669 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.200411D+00 + MO Center= 3.9D-02, 1.5D+00, 4.6D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.276110 6 Li s 14 4.195146 1 Li s + 94 1.192215 6 Li s 6 -1.073730 1 Li s + 42 0.973429 3 H s 149 -0.966783 8 H s + 152 -0.935363 8 H py 45 0.925176 3 H py + 48 -0.863141 3 H py 155 0.850887 8 H py + + Vector 151 Occ=0.000000D+00 E= 4.207682D+00 + MO Center= 3.0D-02, 1.6D+00, 3.7D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.676662 3 H pz 44 0.666147 3 H px + 153 0.660154 8 H pz 151 -0.649427 8 H px + 49 0.644066 3 H pz 47 -0.631291 3 H px + 156 -0.626350 8 H pz 154 0.618987 8 H px + 124 0.151572 7 Li px 68 -0.150693 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.306988D+00 + MO Center= 1.4D-02, 1.2D-01, 1.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.308298 5 Li s 123 2.311858 7 Li s + 94 -1.414780 6 Li s 6 -1.313707 1 Li s + 60 -0.802970 5 Li s 118 -0.803971 7 Li s + 89 0.745094 6 Li s 1 0.719236 1 Li s + 90 -0.698596 6 Li s 61 0.685663 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338874D+00 + MO Center= -3.7D-02, -1.2D+00, -4.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.423616 1 Li s 94 -3.391359 6 Li s + 14 -2.246885 1 Li s 102 2.232155 6 Li s + 1 -1.174846 1 Li s 89 1.155870 6 Li s + 98 1.082496 6 Li s 10 -1.065653 1 Li s + 2 1.059951 1 Li s 90 -1.042401 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.358516D+00 + MO Center= 1.8D-02, 9.5D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.601227 5 Li s 123 -2.597990 7 Li s + 60 -1.104519 5 Li s 118 1.103784 7 Li s + 61 0.991153 5 Li s 119 -0.990914 7 Li s + 80 -0.655104 5 Li dyy 82 -0.656473 5 Li dzz + 138 0.654664 7 Li dyy 77 -0.651093 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.402120D+00 + MO Center= -2.9D-03, -3.1D-01, -1.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.362962 1 Li s 94 2.353487 6 Li s + 65 2.091556 5 Li s 123 2.100127 7 Li s + 89 -0.868528 6 Li s 1 -0.860509 1 Li s + 60 -0.737272 5 Li s 118 -0.739063 7 Li s + 90 0.700622 6 Li s 2 0.691286 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.613096D+00 + MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 -1.651737 3 H s 148 1.653632 8 H s + 102 -1.587739 6 Li s 14 1.550424 1 Li s + 42 -1.285038 3 H s 149 1.289547 8 H s + 47 -1.058851 3 H px 154 -1.061709 8 H px + 49 -1.040813 3 H pz 156 -1.044131 8 H pz alpha - beta orbital overlaps @@ -21989,82 +36124,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.996 0.996 0.998 0.998 0.999 0.999 1.000 0.958 0.724 0.991 + overlap 0.997 0.997 1.000 1.000 0.999 0.999 1.000 0.954 0.921 0.990 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 21 19 - overlap 0.776 0.925 0.985 0.925 0.942 0.981 0.925 0.983 0.658 0.883 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.977 0.923 0.985 0.933 0.941 0.978 0.922 0.985 0.732 0.975 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 21 23 22 25 27 26 28 29 34 - overlap 0.768 0.714 0.954 0.990 0.903 0.830 0.942 0.977 0.941 0.833 + beta 21 24 23 22 25 27 26 28 29 34 + overlap 0.724 0.809 0.960 0.993 0.914 0.885 0.944 0.981 0.948 0.851 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 31 36 39 33 37 35 38 40 - overlap 0.909 0.895 0.895 0.902 0.899 0.992 0.918 0.795 0.778 0.881 + beta 30 32 31 36 39 37 33 35 38 40 + overlap 0.895 0.916 0.878 0.910 0.906 0.708 0.811 0.950 0.920 0.874 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.945 0.987 0.974 0.897 0.931 0.907 0.988 0.908 0.856 0.978 + beta 41 42 43 45 44 46 47 48 51 50 + overlap 0.953 0.987 0.981 0.893 0.947 0.984 0.913 0.919 0.841 0.984 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.959 0.706 0.982 0.975 0.813 0.955 0.989 0.990 0.976 0.984 + beta 54 49 53 52 57 55 56 58 59 60 + overlap 0.572 0.958 0.960 0.970 0.723 0.949 0.983 0.991 0.980 0.989 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.992 0.992 0.997 0.981 0.886 0.991 0.894 + beta 61 62 64 65 63 66 67 68 69 70 + overlap 0.996 0.993 0.988 0.991 0.992 0.996 0.973 0.959 0.994 0.977 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 77 76 78 79 82 - overlap 0.974 0.977 0.894 0.853 0.946 0.993 0.986 0.983 0.993 0.984 + beta 71 72 73 74 75 77 76 78 79 81 + overlap 0.991 0.996 0.966 0.950 0.974 0.995 0.996 0.990 0.973 0.971 alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 83 81 84 85 87 86 89 88 90 - overlap 0.942 0.956 0.958 0.987 0.922 0.985 0.987 0.943 0.993 0.992 + beta 80 83 82 86 84 85 87 90 88 89 + overlap 0.980 0.958 0.983 0.865 0.923 0.993 0.982 0.924 0.986 0.974 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 95 93 94 97 96 98 99 100 - overlap 0.971 0.978 0.878 0.996 0.988 0.810 0.979 0.920 0.998 0.993 + beta 92 91 95 93 94 96 97 98 99 100 + overlap 0.982 0.994 0.826 0.997 0.989 0.681 0.848 0.922 0.998 0.988 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.982 0.955 0.988 0.986 0.955 0.981 0.995 0.987 0.985 + beta 101 103 104 102 105 106 107 108 110 109 + overlap 0.987 0.965 0.923 0.992 0.991 0.928 0.966 0.993 0.967 0.969 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 115 117 116 118 119 121 - overlap 0.991 0.993 0.980 0.998 0.905 0.891 0.991 0.998 0.991 0.940 + beta 111 112 113 114 117 115 116 119 118 120 + overlap 0.978 0.984 0.920 0.999 0.911 0.981 0.993 0.999 0.993 0.993 alpha 121 122 123 124 125 126 127 128 129 130 - beta 120 122 123 124 125 126 127 128 132 129 - overlap 0.942 0.995 0.781 0.895 0.864 0.995 0.997 0.998 0.711 0.725 + beta 121 123 122 124 125 127 128 126 132 129 + overlap 0.989 0.899 0.903 0.976 0.995 0.982 0.978 0.994 0.960 0.993 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 140 139 137 138 - overlap 0.985 0.984 0.999 1.000 0.999 0.992 0.985 0.749 0.756 1.000 + beta 130 131 133 134 135 136 140 137 139 138 + overlap 0.990 0.996 0.999 1.000 0.999 0.990 0.980 0.780 0.773 1.000 alpha 141 142 143 144 145 146 147 148 149 150 - beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.825 1.000 1.000 0.999 0.922 0.979 0.672 0.958 0.823 1.000 + beta 146 141 142 143 144 147 145 148 151 150 + overlap 0.835 0.999 1.000 1.000 0.896 0.646 0.962 0.935 1.000 0.997 alpha 151 152 153 154 155 156 - beta 150 152 153 154 155 156 - overlap 0.992 0.969 0.993 0.980 0.999 0.995 + beta 149 152 153 154 155 156 + overlap 0.780 0.961 0.996 0.973 0.999 0.991 -------------------------- Expectation value of S2: @@ -22074,13 +36209,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00409536 y = -0.22022205 z = -0.00533656 + x = -0.00359306 y = -0.16328958 z = -0.00455386 moments of inertia (a.u.) ------------------ - 267.525214795101 -1.525664665701 47.339077179106 - -1.525664665701 269.278370315313 -1.242828786393 - 47.339077179106 -1.242828786393 266.221206934048 + 263.987700380690 -1.289929456485 48.522289408020 + -1.289929456485 270.400870468399 -0.867337341808 + 48.522289408020 -0.867337341808 262.269947262766 Multipole analysis of the density --------------------------------- @@ -22089,20 +36224,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.005112 -0.018936 0.026503 -0.012679 - 1 0 1 0 0.046678 -0.103013 1.610691 -1.461000 - 1 0 0 1 -0.006675 -0.018871 0.032845 -0.020649 + 1 1 0 0 0.001677 -0.013705 0.022694 -0.007312 + 1 0 1 0 0.236347 -0.372118 1.461205 -0.852740 + 1 0 0 1 -0.000553 -0.016704 0.028438 -0.012287 - 2 2 0 0 -4.713776 -37.136188 -28.913643 61.336055 - 2 1 1 0 0.120422 -0.377239 -0.489736 0.987397 - 2 1 0 1 -2.841352 8.959838 11.821272 -23.622463 - 2 0 2 0 -4.477387 -40.998584 -34.273531 70.794727 - 2 0 1 1 0.107025 -0.341536 -0.446887 0.895448 - 2 0 0 2 -4.639785 -37.378270 -29.273357 62.011842 + 2 2 0 0 -4.456901 -36.939757 -29.219313 61.702170 + 2 1 1 0 0.084878 -0.336745 -0.438115 0.859737 + 2 1 0 1 -2.627471 9.476257 12.187497 -24.291224 + 2 0 2 0 -5.186039 -40.002268 -33.291895 68.108123 + 2 0 1 1 0.055890 -0.275765 -0.367520 0.699175 + 2 0 0 2 -4.353209 -37.270948 -29.629856 62.547595 Line search: - step= 1.00 grad=-4.7D-04 hess= 1.7D-04 energy= -31.958856 mode=downhill - new step= 1.42 predicted energy= -31.958885 + step= 1.00 grad=-1.9D-04 hess= 9.3D-06 energy= -31.958058 mode=restrict + new step= 4.00 predicted energy= -31.958500 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 5 @@ -22116,14 +36259,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.95849849 -1.19276393 -0.94928894 - 2 h 1.0000 -0.96217632 -0.87747817 0.93685011 - 3 h 1.0000 -0.25780292 1.62471603 -0.24497339 - 4 h 1.0000 0.92395746 -0.86816180 -0.98161355 - 5 li 3.0000 1.30303046 0.85004339 -1.29027362 - 6 li 3.0000 0.91458922 -1.25226265 0.89262420 - 7 li 3.0000 -1.27510824 0.83610482 1.32671965 - 8 h 1.0000 0.33675533 1.58999442 0.33891501 + 1 li 3.0000 -0.95433299 -1.14980822 -0.94518244 + 2 h 1.0000 -0.98607550 -0.89956999 0.96210572 + 3 h 1.0000 -0.26349861 1.59153552 -0.25107481 + 4 h 1.0000 0.95054255 -0.88938326 -1.00486843 + 5 li 3.0000 1.30690193 0.86477289 -1.29683216 + 6 li 3.0000 0.91128868 -1.21652829 0.89123237 + 7 li 3.0000 -1.27905652 0.85080390 1.33206821 + 8 h 1.0000 0.33897697 1.55836957 0.34151101 Atomic Mass ----------- @@ -22132,13 +36275,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.0308601352 + Effective nuclear repulsion energy (a.u.) 22.0445653855 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0136581854 -1.5260758824 -0.0216901568 + -0.0106794300 -1.1174466548 -0.0160032546 NWChem DFT Module @@ -22172,9 +36315,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -22183,15 +36326,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -22199,7 +36342,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -22211,1953 +36354,3187 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 315.2 - Time prior to 1st pass: 315.2 + Time after variat. SCF: 56.7 + Time prior to 1st pass: 56.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000043140902 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9588794250 -5.40D+01 1.09D-04 1.32D-05 319.9 - 7.11D-05 1.35D-05 - Grid integrated density: 15.000043119899 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9588870143 -7.59D-06 3.65D-05 3.34D-07 324.3 - 6.63D-06 2.81D-07 - Grid integrated density: 15.000043152005 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9588872435 -2.29D-07 5.16D-06 1.84D-08 328.8 - 1.86D-06 1.75D-08 + d= 0,ls=0.0,diis 1 -31.9583478200 -5.40D+01 2.63D-04 1.39D-04 57.2 + 1.53D-04 8.78D-05 + d= 0,ls=0.0,diis 2 -31.9584735310 -1.26D-04 1.85D-04 3.86D-05 57.8 + 1.82D-05 4.64D-06 + d= 0,ls=0.0,diis 3 -31.9584890579 -1.55D-05 1.09D-04 3.84D-06 58.3 + 9.85D-06 7.15D-07 + d= 0,ls=0.0,diis 4 -31.9584932546 -4.20D-06 3.92D-05 9.42D-07 58.9 + 5.09D-06 1.21D-07 + d= 0,ls=0.0,diis 5 -31.9584936903 -4.36D-07 8.95D-06 2.35D-08 59.4 + 7.45D-07 1.02D-08 + d= 0,ls=0.0,diis 6 -31.9584937061 -1.58D-08 2.84D-06 1.12D-09 60.0 + 4.31D-07 4.59D-10 + d= 0,ls=0.0,diis 7 -31.9584937079 -1.73D-09 1.16D-06 7.09D-11 60.5 + 1.59D-07 4.37D-11 + d= 0,ls=0.0,diis 8 -31.9584937081 -2.23D-10 2.49D-07 5.61D-12 61.0 + 3.02D-08 4.40D-12 - Total DFT energy = -31.958887243478 - One electron energy = -82.880639609043 - Coulomb energy = 37.322992234385 - Exchange-Corr. energy = -8.432100004020 - Nuclear repulsion energy = 22.030860135200 + Total DFT energy = -31.958493708076 + One electron energy = -82.896345939317 + Coulomb energy = 37.321946652511 + Exchange-Corr. energy = -8.428659806723 + Nuclear repulsion energy = 22.044565385453 - Numeric. integr. density = 15.000043152005 + Numeric. integr. density = 14.999998877143 - Total iterative time = 13.6s + Total iterative time = 4.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285102D+00 - MO Center= 1.1D+00, 8.5D-01, -1.1D+00, r^2= 8.9D-01 + Vector 1 Occ=1.000000D+00 E=-2.287412D+00 + MO Center= 1.2D+00, 8.6D-01, -1.1D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.601324 5 Li s 61 0.388793 5 Li s - 118 0.151751 7 Li s + 60 0.602274 5 Li s 61 0.389147 5 Li s + 118 0.148229 7 Li s 119 0.096410 7 Li s + 65 0.076393 5 Li s 86 -0.052564 5 Li dyy + 83 -0.050627 5 Li dxx 88 -0.050567 5 Li dzz + 66 0.029426 5 Li px 68 -0.029079 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.284995D+00 - MO Center= -1.1D+00, 8.4D-01, 1.2D+00, r^2= 8.9D-01 + Vector 2 Occ=1.000000D+00 E=-2.287302D+00 + MO Center= -1.1D+00, 8.5D-01, 1.2D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.601400 7 Li s 119 0.388468 7 Li s - 60 -0.152062 5 Li s + 118 0.602344 7 Li s 119 0.388854 7 Li s + 60 -0.148523 5 Li s 61 -0.095246 5 Li s + 123 0.081248 7 Li s 144 -0.054442 7 Li dyy + 146 -0.051363 7 Li dzz 141 -0.050731 7 Li dxx + 65 -0.029354 5 Li s 125 0.029081 7 Li py - Vector 3 Occ=1.000000D+00 E=-2.269695D+00 - MO Center= -3.7D-01, -1.2D+00, -3.7D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.270529D+00 + MO Center= -2.1D-01, -1.2D+00, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.512706 1 Li s 89 0.348496 6 Li s - 2 0.331211 1 Li s 90 0.226228 6 Li s + 1 0.480201 1 Li s 89 0.392092 6 Li s + 2 0.310231 1 Li s 90 0.253916 6 Li s + 6 0.072203 1 Li s 94 0.065298 6 Li s + 24 -0.042233 1 Li dxx 29 -0.042232 1 Li dzz + 27 -0.041588 1 Li dyy 115 -0.033997 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.269051D+00 - MO Center= 3.2D-01, -1.2D+00, 3.1D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.269900D+00 + MO Center= 1.6D-01, -1.2D+00, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.513395 6 Li s 1 -0.349514 1 Li s - 90 0.328792 6 Li s 2 -0.222767 1 Li s - 102 0.202706 6 Li s 14 -0.200905 1 Li s + 89 0.480957 6 Li s 1 -0.393021 1 Li s + 90 0.307687 6 Li s 2 -0.250839 1 Li s + 14 -0.215680 1 Li s 102 0.215572 6 Li s + 98 0.071693 6 Li s 10 -0.065811 1 Li s + 112 -0.049372 6 Li dxx 117 -0.049036 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.697512D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-6.693025D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.228923 3 H s 148 0.228550 8 H s - 40 0.195297 3 H s 147 0.195211 8 H s - 42 0.169105 3 H s 149 0.168835 8 H s + 41 0.228618 3 H s 148 0.228311 8 H s + 40 0.194170 3 H s 147 0.194087 8 H s + 42 0.170369 3 H s 149 0.170232 8 H s + 69 0.136303 5 Li s 127 0.136422 7 Li s + 43 -0.101592 3 H s 65 0.101905 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.666723D-01 - MO Center= -1.5D-02, -7.7D-01, -2.2D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.635153D-01 + MO Center= -1.6D-02, -7.8D-01, -1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.229735 2 H s 52 0.230106 4 H s - 6 0.204078 1 Li s 94 0.202020 6 Li s - 31 0.180825 2 H s 51 0.181224 4 H s + 32 0.230173 2 H s 52 0.230258 4 H s + 6 0.207314 1 Li s 94 0.205653 6 Li s + 31 0.182313 2 H s 51 0.182383 4 H s + 30 0.143968 2 H s 50 0.144028 4 H s + 65 0.125031 5 Li s 123 0.125036 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.193139D-01 - MO Center= -1.9D-02, -8.2D-01, -1.9D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.202405D-01 + MO Center= -1.7D-02, -8.3D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.240308 2 H s 52 -0.239835 4 H s - 31 0.204003 2 H s 51 -0.203684 4 H s - 65 -0.163340 5 Li s 123 0.163681 7 Li s - 30 0.159679 2 H s 50 -0.159420 4 H s + 32 0.239075 2 H s 52 -0.238973 4 H s + 31 0.203975 2 H s 51 -0.203897 4 H s + 65 -0.163095 5 Li s 123 0.163171 7 Li s + 30 0.158649 2 H s 50 -0.158600 4 H s + 63 0.059319 5 Li py 121 -0.059293 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.788650D-01 - MO Center= 2.3D-02, 8.6D-01, 2.6D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.830796D-01 + MO Center= 1.8D-02, 8.9D-01, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.452428 8 H s 42 0.445530 3 H s - 43 0.446904 3 H s 149 -0.445878 8 H s - 98 -0.277045 6 Li s 10 0.269635 1 Li s - 94 -0.252454 6 Li s 6 0.246931 1 Li s + 42 0.456437 3 H s 149 -0.457338 8 H s + 150 -0.449923 8 H s 43 0.445469 3 H s + 98 -0.267450 6 Li s 10 0.263616 1 Li s + 94 -0.247607 6 Li s 6 0.245485 1 Li s + 41 0.128897 3 H s 148 -0.129144 8 H s - Vector 9 Occ=0.000000D+00 E=-1.496639D-01 - MO Center= 1.7D-02, 5.1D-01, 1.2D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.500781D-01 + MO Center= 1.7D-02, 6.0D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.491459 6 Li s 98 0.467152 6 Li s - 10 0.440032 1 Li s 14 0.423522 1 Li s - 73 -0.423313 5 Li s 131 -0.423734 7 Li s - 33 -0.411894 2 H s 53 -0.412953 4 H s - 69 0.349809 5 Li s 127 0.347175 7 Li s + 102 0.491522 6 Li s 98 0.482916 6 Li s + 10 0.457109 1 Li s 14 0.448226 1 Li s + 73 -0.434739 5 Li s 131 -0.435734 7 Li s + 33 -0.412189 2 H s 53 -0.412895 4 H s + 69 0.321808 5 Li s 127 0.319917 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.325487D-01 - MO Center= 3.1D-02, 1.6D+00, 4.3D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.333074D-01 + MO Center= 2.4D-02, 1.6D+00, 3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.065898 5 Li s 127 -1.065230 7 Li s - 65 0.421068 5 Li s 123 -0.420221 7 Li s - 73 0.306759 5 Li s 33 0.305127 2 H s - 53 -0.304075 4 H s 131 -0.305323 7 Li s - 67 0.153371 5 Li py 125 -0.153971 7 Li py + 69 1.047499 5 Li s 127 -1.047761 7 Li s + 65 0.430439 5 Li s 123 -0.430005 7 Li s + 33 0.295556 2 H s 53 -0.294396 4 H s + 73 0.272033 5 Li s 131 -0.270666 7 Li s + 67 0.150530 5 Li py 125 -0.150903 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.267635D-01 - MO Center= -3.3D-02, -2.2D+00, -4.2D-02, r^2= 7.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.244921D-01 + MO Center= -3.1D-02, -2.2D+00, -4.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.486964 7 Li s 69 0.484063 5 Li s - 98 -0.305701 6 Li s 10 -0.303627 1 Li s - 65 0.272015 5 Li s 123 0.272956 7 Li s - 33 -0.240506 2 H s 53 -0.239662 4 H s - 43 -0.206025 3 H s 8 0.188838 1 Li py + 69 0.483004 5 Li s 127 0.484792 7 Li s + 98 -0.320558 6 Li s 10 -0.318415 1 Li s + 65 0.282915 5 Li s 123 0.283510 7 Li s + 33 -0.224792 2 H s 53 -0.224492 4 H s + 43 -0.218566 3 H s 8 0.191444 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.196418D-01 - MO Center= -9.9D-02, -1.0D+00, -1.0D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.192068D-01 + MO Center= -1.1D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.166397 3 H s 150 -1.169162 8 H s - 10 -0.890777 1 Li s 98 0.828720 6 Li s - 149 -0.430012 8 H s 42 0.427810 3 H s - 6 -0.359296 1 Li s 94 0.343431 6 Li s - 14 -0.311333 1 Li s 102 0.262907 6 Li s + 43 1.183196 3 H s 150 -1.182203 8 H s + 10 -0.944935 1 Li s 98 0.875739 6 Li s + 42 0.432859 3 H s 149 -0.434698 8 H s + 6 -0.369340 1 Li s 94 0.349711 6 Li s + 14 -0.287591 1 Li s 102 0.245228 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.176182D-01 - MO Center= 8.0D-04, 2.1D-01, 2.9D-05, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.184636D-01 + MO Center= 8.6D-03, 2.4D-01, 5.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.241198 7 Li px 66 0.239686 5 Li px - 68 0.237757 5 Li pz 126 -0.236050 7 Li pz - 70 0.180180 5 Li px 128 -0.178951 7 Li px - 130 -0.177013 7 Li pz 72 0.175987 5 Li pz + 124 -0.245009 7 Li px 66 0.242761 5 Li px + 68 0.240758 5 Li pz 126 -0.238566 7 Li pz + 128 -0.176140 7 Li px 70 0.175198 5 Li px + 72 0.173418 5 Li pz 130 -0.172467 7 Li pz + 9 0.147283 1 Li pz 97 -0.147247 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.108112D-01 - MO Center= 7.2D-02, 6.8D-01, 7.6D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.118932D-01 + MO Center= 8.0D-02, 7.2D-01, 8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.898297 6 Li s 10 0.864782 1 Li s - 73 -0.709142 5 Li s 131 -0.707807 7 Li s - 14 0.677962 1 Li s 102 0.659633 6 Li s - 33 -0.503315 2 H s 53 -0.504188 4 H s - 69 -0.477536 5 Li s 127 -0.478312 7 Li s + 98 0.936556 6 Li s 10 0.886221 1 Li s + 73 -0.689704 5 Li s 131 -0.691555 7 Li s + 14 0.655122 1 Li s 102 0.653317 6 Li s + 33 -0.498189 2 H s 53 -0.499386 4 H s + 127 -0.496524 7 Li s 69 -0.493835 5 Li s - Vector 15 Occ=0.000000D+00 E=-7.519425D-02 - MO Center= 4.6D-02, 1.5D+00, 3.8D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.551903D-02 + MO Center= 4.4D-02, 1.5D+00, 3.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.559258 2 H s 53 0.557924 4 H s - 98 -0.526738 6 Li s 10 -0.505477 1 Li s - 131 -0.414475 7 Li s 73 -0.410435 5 Li s - 14 0.385825 1 Li s 102 0.284346 6 Li s - 65 0.269059 5 Li s 123 0.270400 7 Li s + 98 0.539029 6 Li s 33 -0.525785 2 H s + 53 -0.524656 4 H s 10 0.520697 1 Li s + 131 0.477842 7 Li s 73 0.470611 5 Li s + 14 -0.435217 1 Li s 102 -0.363421 6 Li s + 123 -0.275115 7 Li s 65 -0.273585 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.966192D-02 - MO Center= -2.1D-02, -7.1D-01, -8.8D-03, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.930319D-02 + MO Center= -1.8D-02, -5.6D-01, -3.6D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.896608 5 Li s 131 -0.888816 7 Li s - 69 -0.320263 5 Li s 127 0.319484 7 Li s - 53 -0.310184 4 H s 33 0.308232 2 H s - 65 -0.304035 5 Li s 123 0.302143 7 Li s - 75 -0.294998 5 Li py 133 0.294134 7 Li py + 73 1.073659 5 Li s 131 -1.070571 7 Li s + 69 -0.331016 5 Li s 127 0.329975 7 Li s + 65 -0.316990 5 Li s 75 -0.318279 5 Li py + 133 0.318158 7 Li py 123 0.315264 7 Li s + 53 -0.273656 4 H s 33 0.270509 2 H s - Vector 17 Occ=0.000000D+00 E=-6.005641D-02 - MO Center= 2.6D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.045351D-02 + MO Center= 2.4D-02, 1.8D+00, 3.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.603537 6 Li s 10 1.595352 1 Li s - 14 0.936085 1 Li s 102 -0.917037 6 Li s - 150 0.499225 8 H s 43 -0.476764 3 H s - 99 0.348644 6 Li px 101 0.343907 6 Li pz - 11 0.338283 1 Li px 13 0.333252 1 Li pz + 98 -1.599375 6 Li s 10 1.590477 1 Li s + 150 0.524382 8 H s 43 -0.505003 3 H s + 14 0.365082 1 Li s 102 -0.365881 6 Li s + 94 -0.337767 6 Li s 6 0.334829 1 Li s + 99 0.332522 6 Li px 101 0.327750 6 Li pz - Vector 18 Occ=0.000000D+00 E=-5.060751D-02 - MO Center= 1.4D-02, -3.2D-01, 5.9D-03, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.049926D-02 + MO Center= 2.0D-02, 1.8D-01, 1.6D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.911183 5 Li s 131 1.916264 7 Li s - 102 -1.163327 6 Li s 14 -0.914797 1 Li s - 104 -0.527892 6 Li py 103 0.471558 6 Li px - 16 -0.464795 1 Li py 15 -0.457882 1 Li px - 105 0.459911 6 Li pz 17 -0.453212 1 Li pz + 73 1.602663 5 Li s 131 1.604710 7 Li s + 102 -0.794791 6 Li s 14 -0.663381 1 Li s + 15 -0.438164 1 Li px 103 0.440025 6 Li px + 17 -0.433542 1 Li pz 104 -0.431562 6 Li py + 105 0.430738 6 Li pz 16 -0.382064 1 Li py - Vector 19 Occ=0.000000D+00 E=-4.472442D-02 - MO Center= -2.1D-02, 6.7D-02, -1.7D-02, r^2= 4.7D+01 + Vector 19 Occ=0.000000D+00 E=-4.457368D-02 + MO Center= 1.5D-02, 6.0D-02, -3.7D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -0.863650 5 Li pz 134 -0.855410 7 Li pz - 132 0.840973 7 Li px 74 0.833231 5 Li px - 15 -0.679984 1 Li px 17 0.668389 1 Li pz - 103 -0.649381 6 Li px 105 0.639219 6 Li pz - 69 -0.634005 5 Li s 127 0.636315 7 Li s + 76 0.817642 5 Li pz 74 -0.806711 5 Li px + 134 0.803408 7 Li pz 132 -0.791183 7 Li px + 69 0.747369 5 Li s 127 -0.739269 7 Li s + 17 -0.644536 1 Li pz 15 0.623311 1 Li px + 105 -0.620068 6 Li pz 103 0.616194 6 Li px - Vector 20 Occ=0.000000D+00 E=-4.432755D-02 - MO Center= -1.9D-01, -3.7D+00, -2.2D-01, r^2= 5.6D+01 + Vector 20 Occ=0.000000D+00 E=-4.379011D-02 + MO Center= -1.8D-01, -3.9D+00, -1.5D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.312483 1 Li s 73 -7.895648 5 Li s - 131 -7.853157 7 Li s 102 7.423251 6 Li s - 16 2.195404 1 Li py 104 2.008294 6 Li py - 75 1.174360 5 Li py 133 1.155564 7 Li py - 134 1.137627 7 Li pz 74 1.122976 5 Li px + 14 9.094078 1 Li s 73 -8.782859 5 Li s + 131 -8.820154 7 Li s 102 8.398498 6 Li s + 16 2.289620 1 Li py 104 2.195128 6 Li py + 75 1.308376 5 Li py 133 1.301781 7 Li py + 134 1.234784 7 Li pz 74 1.197290 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.294315D-02 - MO Center= 1.4D-02, -3.5D+00, 3.0D-03, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-4.249834D-02 + MO Center= 2.9D-02, 1.8D+00, 3.4D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.650684 6 Li s 14 10.981829 1 Li s - 104 -2.502185 6 Li py 16 2.208755 1 Li py - 43 -2.167241 3 H s 150 2.165662 8 H s - 15 1.499934 1 Li px 103 1.428570 6 Li px - 10 1.415908 1 Li s 17 1.421695 1 Li pz + 73 10.691772 5 Li s 131 -10.676474 7 Li s + 75 -2.392496 5 Li py 133 2.376648 7 Li py + 17 1.484682 1 Li pz 105 1.474464 6 Li pz + 134 1.407753 7 Li pz 15 -1.350582 1 Li px + 74 -1.345024 5 Li px 103 -1.344678 6 Li px - Vector 22 Occ=0.000000D+00 E=-4.241344D-02 - MO Center= 2.1D-02, 1.8D+00, 4.3D-02, r^2= 6.1D+01 + Vector 22 Occ=0.000000D+00 E=-4.237243D-02 + MO Center= -3.8D-02, -3.6D+00, -5.7D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.022285 5 Li s 131 -11.031974 7 Li s - 75 -2.441049 5 Li py 133 2.430153 7 Li py - 17 1.493503 1 Li pz 105 1.470112 6 Li pz - 134 1.469136 7 Li pz 74 -1.398211 5 Li px - 15 -1.381089 1 Li px 103 -1.368392 6 Li px + 102 -13.004259 6 Li s 14 12.638387 1 Li s + 104 -2.449827 6 Li py 16 2.202070 1 Li py + 43 -2.049067 3 H s 150 2.046297 8 H s + 15 1.792097 1 Li px 103 1.706114 6 Li px + 17 1.685042 1 Li pz 105 1.571307 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.981375D-02 - MO Center= -1.1D-02, 1.8D+00, -4.9D-03, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.994528D-02 + MO Center= 3.3D-02, 1.7D+00, 5.2D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.710487 1 Li s 73 -5.643536 5 Li s - 131 -5.575570 7 Li s 102 5.429341 6 Li s - 75 1.783391 5 Li py 133 1.761011 7 Li py - 15 1.109423 1 Li px 134 1.099689 7 Li pz - 17 1.089716 1 Li pz 74 1.067211 5 Li px + 102 5.340866 6 Li s 73 -5.262350 5 Li s + 131 -5.267478 7 Li s 14 5.077727 1 Li s + 75 1.709424 5 Li py 133 1.701347 7 Li py + 103 -1.038841 6 Li px 134 1.036640 7 Li pz + 15 1.027585 1 Li px 105 -1.021303 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.884234D-02 - MO Center= 3.6D-03, 2.7D-01, 7.1D-03, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.883678D-02 + MO Center= 1.2D-02, 6.6D-01, 1.3D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.887896 7 Li px 74 0.877440 5 Li px - 76 0.864511 5 Li pz 134 -0.854297 7 Li pz - 105 -0.567145 6 Li pz 17 0.543435 1 Li pz - 103 0.543031 6 Li px 15 -0.526458 1 Li px + 132 -1.039602 7 Li px 74 1.031564 5 Li px + 76 1.028601 5 Li pz 134 -1.017693 7 Li pz + 105 -0.304269 6 Li pz 103 0.301976 6 Li px + 15 -0.294290 1 Li px 17 0.291595 1 Li pz + 13 -0.121624 1 Li pz 11 0.118669 1 Li px - Vector 25 Occ=0.000000D+00 E=-3.782056D-02 - MO Center= 1.9D-02, -6.6D-01, 1.3D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.737247D-02 + MO Center= 2.7D-03, -1.0D+00, -4.9D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.621286 6 Li pz 103 -2.589127 6 Li px - 17 -2.551624 1 Li pz 15 2.512693 1 Li px - 132 -1.813589 7 Li px 74 1.780070 5 Li px - 76 1.771598 5 Li pz 134 -1.736181 7 Li pz - 101 0.768849 6 Li pz 13 -0.756431 1 Li pz + 105 2.702139 6 Li pz 17 -2.681722 1 Li pz + 103 -2.673579 6 Li px 15 2.622791 1 Li px + 74 1.727994 5 Li px 132 -1.734841 7 Li px + 76 1.718385 5 Li pz 134 -1.699148 7 Li pz + 101 0.760789 6 Li pz 13 -0.756309 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.514972D-02 - MO Center= 3.5D-02, -2.5D-01, 3.5D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.492005D-02 + MO Center= 1.5D-02, -1.8D-01, 2.3D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.977222 6 Li s 14 17.770297 1 Li s - 103 4.264742 6 Li px 105 4.210418 6 Li pz - 15 4.168900 1 Li px 17 4.087880 1 Li pz - 16 -2.188803 1 Li py 104 1.907357 6 Li py - 74 -1.305390 5 Li px 132 -1.287575 7 Li px + 14 15.715425 1 Li s 102 -15.706187 6 Li s + 103 4.010543 6 Li px 105 3.977634 6 Li pz + 15 3.930436 1 Li px 17 3.837043 1 Li pz + 16 -2.742426 1 Li py 104 2.472071 6 Li py + 132 -1.436927 7 Li px 74 -1.415576 5 Li px - Vector 27 Occ=0.000000D+00 E=-3.303588D-02 - MO Center= 4.7D-02, 1.4D+00, 6.1D-03, r^2= 7.0D+01 + Vector 27 Occ=0.000000D+00 E=-3.296429D-02 + MO Center= 4.9D-02, 1.6D+00, 1.5D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.438011 1 Li s 131 -9.161605 7 Li s - 73 -9.054350 5 Li s 102 8.694863 6 Li s - 75 2.407602 5 Li py 133 2.395449 7 Li py - 16 1.049414 1 Li py 104 0.998018 6 Li py - 33 0.917325 2 H s 53 0.909636 4 H s + 14 8.272072 1 Li s 131 -7.963294 7 Li s + 73 -7.854130 5 Li s 102 7.515566 6 Li s + 75 2.162569 5 Li py 133 2.152361 7 Li py + 10 -1.145536 1 Li s 98 -1.086885 6 Li s + 33 0.939379 2 H s 53 0.934007 4 H s - Vector 28 Occ=0.000000D+00 E=-3.183136D-02 - MO Center= -4.2D-02, -2.2D-01, 1.8D-02, r^2= 7.7D+01 + Vector 28 Occ=0.000000D+00 E=-3.146674D-02 + MO Center= -3.5D-02, -1.0D-01, 2.6D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.448442 5 Li s 131 -18.946909 7 Li s - 76 3.889906 5 Li pz 74 -3.811466 5 Li px - 134 3.825620 7 Li pz 132 -3.754602 7 Li px - 33 0.885545 2 H s 53 -0.866403 4 H s - 133 -0.604911 7 Li py 17 0.586564 1 Li pz + 73 20.473529 5 Li s 131 -19.906466 7 Li s + 76 4.108221 5 Li pz 74 -4.034521 5 Li px + 134 4.027179 7 Li pz 132 -3.974778 7 Li px + 33 0.841354 2 H s 53 -0.821970 4 H s + 15 -0.578427 1 Li px 17 0.571955 1 Li pz - Vector 29 Occ=0.000000D+00 E=-3.125921D-02 - MO Center= -5.7D-01, -2.7D-01, -5.6D-01, r^2= 4.5D+01 + Vector 29 Occ=0.000000D+00 E=-3.133870D-02 + MO Center= -3.7D-02, 2.9D-01, -5.4D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.633101 6 Li s 131 -10.830845 7 Li s - 73 -10.061932 5 Li s 14 5.568441 1 Li s - 43 -3.750765 3 H s 10 3.452620 1 Li s - 150 3.247051 8 H s 104 3.197043 6 Li py - 75 2.081007 5 Li py 133 2.051056 7 Li py + 131 -15.937260 7 Li s 102 15.576870 6 Li s + 73 -15.256839 5 Li s 14 14.761815 1 Li s + 75 3.026570 5 Li py 133 2.986693 7 Li py + 10 2.408366 1 Li s 98 2.246380 6 Li s + 134 2.158957 7 Li pz 104 2.067447 6 Li py - Vector 30 Occ=0.000000D+00 E=-3.122466D-02 - MO Center= 6.0D-01, -5.6D-01, 5.8D-01, r^2= 4.3D+01 + Vector 30 Occ=0.000000D+00 E=-3.070985D-02 + MO Center= 5.2D-02, -1.1D+00, 4.5D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.328361 1 Li s 73 -8.085125 5 Li s - 131 -7.900252 7 Li s 150 -4.225525 8 H s - 43 3.689086 3 H s 98 3.453628 6 Li s - 16 3.091515 1 Li py 102 3.033757 6 Li s - 74 1.677773 5 Li px 134 1.683746 7 Li pz + 102 -8.925372 6 Li s 14 8.788408 1 Li s + 150 -5.468991 8 H s 43 5.392499 3 H s + 98 2.795365 6 Li s 10 -2.699491 1 Li s + 104 -2.348594 6 Li py 16 2.195580 1 Li py + 103 1.183345 6 Li px 17 1.162020 1 Li pz - Vector 31 Occ=0.000000D+00 E=-2.734398D-02 - MO Center= 6.9D-02, 2.3D+00, 7.7D-02, r^2= 8.7D+01 + Vector 31 Occ=0.000000D+00 E=-2.721692D-02 + MO Center= 4.5D-02, 2.3D+00, 5.4D-02, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 76.051684 1 Li s 102 -76.310238 6 Li s - 15 8.914567 1 Li px 17 8.807080 1 Li pz - 103 8.756147 6 Li px 105 8.596944 6 Li pz - 104 -5.821671 6 Li py 16 5.229953 1 Li py - 132 3.266249 7 Li px 74 3.236064 5 Li px + 14 76.030286 1 Li s 102 -76.296587 6 Li s + 15 8.873543 1 Li px 17 8.754240 1 Li pz + 103 8.706776 6 Li px 105 8.541304 6 Li pz + 104 -5.811553 6 Li py 16 5.147994 1 Li py + 132 3.274850 7 Li px 74 3.246001 5 Li px - Vector 32 Occ=0.000000D+00 E=-2.304119D-02 - MO Center= -4.2D-02, -2.3D+00, -5.8D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.303780D-02 + MO Center= -5.0D-02, -2.5D+00, -6.1D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.378097 6 Li s 73 -37.421144 5 Li s - 14 36.885687 1 Li s 131 -36.905111 7 Li s - 104 7.137357 6 Li py 16 6.899408 1 Li py - 75 5.841671 5 Li py 133 5.685748 7 Li py - 134 3.533585 7 Li pz 74 3.473757 5 Li px + 102 37.631744 6 Li s 14 37.203473 1 Li s + 73 -36.969791 5 Li s 131 -36.845685 7 Li s + 104 7.079689 6 Li py 16 6.856171 1 Li py + 75 5.603139 5 Li py 133 5.536364 7 Li py + 15 3.567563 1 Li px 17 3.512959 1 Li pz - Vector 33 Occ=0.000000D+00 E=-2.210279D-02 - MO Center= -6.2D-02, -1.9D+00, -7.4D-02, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.229377D-02 + MO Center= -5.6D-02, -1.9D+00, -6.5D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.023842 7 Li s 73 26.320408 5 Li s - 133 6.163232 7 Li py 75 -6.068101 5 Li py - 17 4.339006 1 Li pz 15 -4.231074 1 Li px - 103 -4.210754 6 Li px 105 4.195085 6 Li pz - 127 -2.758093 7 Li s 69 2.738865 5 Li s + 131 -28.456499 7 Li s 73 28.111846 5 Li s + 133 6.135378 7 Li py 75 -6.097828 5 Li py + 17 4.414236 1 Li pz 15 -4.309221 1 Li px + 105 4.308824 6 Li pz 103 -4.260388 6 Li px + 69 2.923800 5 Li s 127 -2.935407 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.710355D-02 - MO Center= 4.7D-03, -3.9D-01, 4.0D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.673156D-02 + MO Center= 1.7D-03, -3.5D-01, 9.8D-04, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.107335 6 Li pz 103 -5.045097 6 Li px - 17 -4.952579 1 Li pz 15 4.863512 1 Li px - 132 -3.720671 7 Li px 76 3.658382 5 Li pz - 74 3.550852 5 Li px 134 -3.480773 7 Li pz - 13 1.001932 1 Li pz 101 -0.998981 6 Li pz + 105 5.130985 6 Li pz 103 -5.092740 6 Li px + 17 -5.042741 1 Li pz 15 4.913705 1 Li px + 132 -3.698823 7 Li px 76 3.651835 5 Li pz + 74 3.597515 5 Li px 134 -3.536014 7 Li pz + 13 1.003210 1 Li pz 101 -1.008111 6 Li pz - Vector 35 Occ=0.000000D+00 E=-1.453920D-02 - MO Center= -1.5D-02, -1.0D+00, -1.9D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.437886D-02 + MO Center= -1.5D-02, -1.0D+00, -1.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.484300 1 Li s 102 -24.211725 6 Li s - 103 6.001677 6 Li px 105 5.907597 6 Li pz - 15 5.848158 1 Li px 17 5.687338 1 Li pz - 16 -5.128807 1 Li py 104 4.784632 6 Li py - 76 -2.225764 5 Li pz 134 -2.195449 7 Li pz + 14 24.373532 1 Li s 102 -24.155030 6 Li s + 103 5.976625 6 Li px 105 5.949328 6 Li pz + 15 5.837788 1 Li px 17 5.707873 1 Li pz + 16 -5.232090 1 Li py 104 4.837218 6 Li py + 132 -2.277195 7 Li px 74 -2.226379 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.337066D-02 - MO Center= 3.2D-02, 5.2D-01, 9.2D-03, r^2= 6.9D+01 + Vector 36 Occ=0.000000D+00 E=-1.298678D-02 + MO Center= 8.0D-02, 2.7D+00, 4.2D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.420939 5 Li s 131 -41.243936 7 Li s - 134 7.008429 7 Li pz 74 -6.927153 5 Li px - 76 6.812983 5 Li pz 132 -6.723064 7 Li px - 75 -3.960270 5 Li py 133 3.857579 7 Li py - 69 3.298132 5 Li s 127 -3.307605 7 Li s + 73 46.722069 5 Li s 131 -46.518325 7 Li s + 134 7.146630 7 Li pz 74 -7.030487 5 Li px + 76 6.874936 5 Li pz 132 -6.756504 7 Li px + 75 -6.147663 5 Li py 133 6.037544 7 Li py + 15 -3.121177 1 Li px 17 3.114109 1 Li pz - Vector 37 Occ=0.000000D+00 E=-1.176020D-02 - MO Center= 4.8D-02, 2.1D+00, 3.9D-02, r^2= 4.8D+01 + Vector 37 Occ=0.000000D+00 E=-1.209141D-02 + MO Center= -3.2D-03, -2.6D-01, -9.2D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -23.177873 7 Li s 73 23.045305 5 Li s - 69 -6.722846 5 Li s 127 6.698921 7 Li s - 75 -4.675778 5 Li py 133 4.664224 7 Li py - 53 3.823405 4 H s 33 -3.803656 2 H s - 134 2.821019 7 Li pz 74 -2.741305 5 Li px + 131 -7.184340 7 Li s 73 7.138686 5 Li s + 69 6.859664 5 Li s 127 -6.845207 7 Li s + 33 2.627232 2 H s 53 -2.638469 4 H s + 71 -2.407865 5 Li py 129 2.386680 7 Li py + 76 2.279572 5 Li pz 132 -2.244475 7 Li px - Vector 38 Occ=0.000000D+00 E=-1.050498D-02 - MO Center= -8.1D-02, -1.9D+00, -8.1D-02, r^2= 5.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.077702D-02 + MO Center= 1.9D-03, 1.2D+00, 4.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.535495 1 Li s 73 -29.477221 5 Li s - 131 -29.448601 7 Li s 102 28.435526 6 Li s - 104 5.800011 6 Li py 16 5.646375 1 Li py - 75 4.340401 5 Li py 133 4.287161 7 Li py - 33 4.216201 2 H s 53 4.198015 4 H s + 14 36.219637 1 Li s 131 -35.323077 7 Li s + 73 -34.976963 5 Li s 102 34.284159 6 Li s + 104 6.197122 6 Li py 16 6.112425 1 Li py + 75 5.806038 5 Li py 133 5.805743 7 Li py + 98 -4.606568 6 Li s 134 4.555139 7 Li pz - Vector 39 Occ=0.000000D+00 E=-9.067728D-03 - MO Center= 4.1D-02, 2.6D+00, 9.5D-02, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-9.158231D-03 + MO Center= -2.0D-02, -1.5D-01, -3.3D-03, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.997499 1 Li s 131 -17.826671 7 Li s - 73 -17.526832 5 Li s 102 16.568805 6 Li s - 69 5.410912 5 Li s 127 5.424041 7 Li s - 98 -3.999649 6 Li s 10 -3.709751 1 Li s - 75 3.480300 5 Li py 133 3.489321 7 Li py + 73 -7.674168 5 Li s 14 7.568171 1 Li s + 131 -7.570136 7 Li s 102 7.521750 6 Li s + 127 -4.736922 7 Li s 69 -4.693542 5 Li s + 33 3.044882 2 H s 53 3.022524 4 H s + 104 2.033728 6 Li py 16 1.862230 1 Li py - Vector 40 Occ=0.000000D+00 E= 7.120438D-05 - MO Center= 2.1D-02, -7.1D-01, 1.6D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E=-1.142980D-04 + MO Center= 2.8D-03, -6.5D-01, 2.1D-04, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.648277 1 Li s 102 -103.080761 6 Li s - 15 12.799268 1 Li px 17 12.620774 1 Li pz - 103 12.530982 6 Li px 105 12.274128 6 Li pz - 10 10.411015 1 Li s 98 -9.782803 6 Li s - 104 -8.270093 6 Li py 16 7.296733 1 Li py + 14 104.745847 1 Li s 102 -105.259806 6 Li s + 15 12.982658 1 Li px 17 12.819765 1 Li pz + 103 12.740005 6 Li px 105 12.501996 6 Li pz + 10 10.237364 1 Li s 98 -9.947084 6 Li s + 104 -8.390429 6 Li py 16 7.340118 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.907723D-03 - MO Center= -6.6D-02, -1.6D+00, -7.5D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 4.058934D-03 + MO Center= -4.8D-02, -1.8D+00, -5.7D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.549894 6 Li s 73 -14.014516 5 Li s - 131 -14.008959 7 Li s 14 9.707972 1 Li s - 98 6.561145 6 Li s 69 -6.152289 5 Li s - 127 -6.162922 7 Li s 10 5.498904 1 Li s - 100 3.387955 6 Li py 12 3.209746 1 Li py + 102 13.704038 6 Li s 73 -11.655606 5 Li s + 131 -11.667434 7 Li s 14 9.849486 1 Li s + 98 6.564128 6 Li s 69 -6.387272 5 Li s + 127 -6.397185 7 Li s 10 6.095845 1 Li s + 100 3.402430 6 Li py 12 3.295214 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.163852D-02 - MO Center= 5.6D-03, 1.3D-01, 7.0D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.151702D-02 + MO Center= 3.2D-03, 1.5D-01, 3.6D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.932544 7 Li px 72 0.925845 5 Li pz - 70 0.888530 5 Li px 130 -0.884033 7 Li pz - 132 0.716772 7 Li px 76 -0.703660 5 Li pz - 74 -0.689365 5 Li px 134 0.669336 7 Li pz - 101 -0.660775 6 Li pz 13 0.655620 1 Li pz + 128 -0.929730 7 Li px 72 0.910724 5 Li pz + 70 0.904237 5 Li px 130 -0.883651 7 Li pz + 132 0.701572 7 Li px 74 -0.689102 5 Li px + 76 -0.691785 5 Li pz 134 0.681741 7 Li pz + 13 0.655935 1 Li pz 101 -0.653258 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.326756D-02 - MO Center= 1.8D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.265631D-02 + MO Center= 2.1D-02, 1.3D+00, 2.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.777508 5 Li s 131 -20.745354 7 Li s - 127 4.619975 7 Li s 69 -4.590751 5 Li s - 76 3.767501 5 Li pz 134 3.776749 7 Li pz - 74 -3.731876 5 Li px 132 -3.721914 7 Li px - 33 -3.132344 2 H s 53 3.131326 4 H s + 73 20.051408 5 Li s 131 -20.070855 7 Li s + 69 -4.482665 5 Li s 127 4.475411 7 Li s + 76 3.698799 5 Li pz 134 3.709008 7 Li pz + 74 -3.627607 5 Li px 132 -3.620907 7 Li px + 33 -2.965041 2 H s 53 2.965748 4 H s - Vector 44 Occ=0.000000D+00 E= 2.419313D-02 - MO Center= 1.4D-03, -9.1D-01, -4.2D-03, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.441195D-02 + MO Center= -2.0D-02, -8.9D-01, -2.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.271395 1 Li s 102 -55.514751 6 Li s - 98 -15.328396 6 Li s 10 15.237263 1 Li s - 15 5.887859 1 Li px 17 5.809419 1 Li pz - 103 5.764950 6 Li px 105 5.648089 6 Li pz - 11 5.009170 1 Li px 99 4.977322 6 Li px + 14 57.520597 1 Li s 102 -57.263383 6 Li s + 10 15.782166 1 Li s 98 -15.746014 6 Li s + 15 6.107374 1 Li px 17 6.030651 1 Li pz + 103 5.947756 6 Li px 105 5.830374 6 Li pz + 11 5.150902 1 Li px 13 5.078452 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.703696D-02 - MO Center= 3.2D-03, 2.7D-01, -2.1D-03, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.704343D-02 + MO Center= 1.9D-02, 3.9D-01, 1.6D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.318454 6 Li s 14 23.961585 1 Li s - 73 -23.749485 5 Li s 131 -23.793956 7 Li s - 69 -9.544905 5 Li s 127 -9.530615 7 Li s - 10 5.569268 1 Li s 98 5.533381 6 Li s - 104 4.303766 6 Li py 16 4.132963 1 Li py + 102 23.198625 6 Li s 14 22.593536 1 Li s + 73 -22.592360 5 Li s 131 -22.579832 7 Li s + 69 -8.884181 5 Li s 127 -8.891732 7 Li s + 98 5.303143 6 Li s 10 5.129365 1 Li s + 104 4.026326 6 Li py 16 3.867211 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.840293D-02 - MO Center= 1.7D-02, 3.7D-01, 4.8D-03, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.827539D-02 + MO Center= 1.4D-01, 4.2D-01, -1.2D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.764950 5 Li s 127 4.776680 7 Li s - 102 -4.162997 6 Li s 14 -3.418292 1 Li s - 131 3.029863 7 Li s 98 -2.956027 6 Li s - 73 2.902767 5 Li s 43 2.747683 3 H s - 10 -2.697361 1 Li s 150 2.636822 8 H s + 131 -27.287862 7 Li s 73 26.975860 5 Li s + 53 4.712075 4 H s 33 -4.564518 2 H s + 127 -4.072827 7 Li s 75 -3.889234 5 Li py + 133 3.836476 7 Li py 69 3.635845 5 Li s + 134 3.107574 7 Li pz 74 -3.012849 5 Li px - Vector 47 Occ=0.000000D+00 E= 3.953315D-02 - MO Center= 3.7D-03, 3.6D-01, 1.7D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 3.835892D-02 + MO Center= -1.2D-01, 4.4D-01, 1.4D-01, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.770034 5 Li s 131 -27.834494 7 Li s - 33 -5.174908 2 H s 53 5.192011 4 H s - 75 -3.977058 5 Li py 133 3.955115 7 Li py - 127 -3.350632 7 Li s 69 3.329546 5 Li s - 134 3.226823 7 Li pz 74 -3.150665 5 Li px + 69 4.790807 5 Li s 127 4.462563 7 Li s + 73 3.411205 5 Li s 98 -3.245303 6 Li s + 102 -3.162184 6 Li s 10 -3.100487 1 Li s + 14 -2.958425 1 Li s 43 2.854296 3 H s + 150 2.754170 8 H s 71 -2.469969 5 Li py - Vector 48 Occ=0.000000D+00 E= 4.076339D-02 - MO Center= 2.8D-02, 6.4D-01, 3.3D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.084943D-02 + MO Center= 2.1D-02, 5.5D-01, 2.6D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.631892 5 Li s 127 8.616416 7 Li s - 102 -8.173667 6 Li s 14 -7.004975 1 Li s - 73 6.423788 5 Li s 131 6.287956 7 Li s - 43 -3.973676 3 H s 150 -3.920387 8 H s - 104 -1.913474 6 Li py 33 -1.870061 2 H s + 69 9.628480 5 Li s 127 9.628931 7 Li s + 102 -8.421301 6 Li s 14 -7.856950 1 Li s + 73 6.919983 5 Li s 131 6.787850 7 Li s + 43 -4.225541 3 H s 150 -4.142852 8 H s + 104 -2.010719 6 Li py 33 -1.968281 2 H s - Vector 49 Occ=0.000000D+00 E= 5.063012D-02 - MO Center= -2.4D-02, -1.3D-01, -2.6D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.133448D-02 + MO Center= -1.8D-02, -1.4D-01, -2.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -17.687292 1 Li s 98 -16.879034 6 Li s - 102 16.948585 6 Li s 10 16.773755 1 Li s - 43 -4.308145 3 H s 150 4.287570 8 H s - 100 -4.207660 6 Li py 12 3.940331 1 Li py - 16 -3.268205 1 Li py 104 3.203501 6 Li py + 14 -17.994592 1 Li s 10 17.459397 1 Li s + 98 -17.454155 6 Li s 102 17.442126 6 Li s + 43 -4.360921 3 H s 150 4.339960 8 H s + 100 -4.265537 6 Li py 12 4.014875 1 Li py + 16 -3.236149 1 Li py 104 3.224366 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.013193D-02 - MO Center= -1.9D-01, -4.8D-01, -1.9D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.031661D-02 + MO Center= -8.3D-02, -4.6D-01, -9.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.597558 1 Li pz 15 -2.536925 1 Li px - 13 -2.476436 1 Li pz 11 2.434081 1 Li px - 105 -2.299303 6 Li pz 103 2.277490 6 Li px - 101 2.082183 6 Li pz 99 -2.060061 6 Li px - 74 -1.803220 5 Li px 134 1.782146 7 Li pz + 17 2.569607 1 Li pz 15 -2.523719 1 Li px + 105 -2.431826 6 Li pz 13 -2.409438 1 Li pz + 103 2.396227 6 Li px 11 2.375988 1 Li px + 101 2.240777 6 Li pz 99 -2.194587 6 Li px + 74 -1.817762 5 Li px 134 1.793254 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.203605D-02 - MO Center= 1.4D-01, -1.8D+00, 1.3D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 6.246787D-02 + MO Center= 4.9D-02, -1.5D+00, 4.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.957605 5 Li s 131 -11.974742 7 Li s - 69 -7.625078 5 Li s 127 7.614641 7 Li s - 33 4.307057 2 H s 53 -4.275285 4 H s - 101 -2.613592 6 Li pz 99 2.526769 6 Li px - 75 -2.324823 5 Li py 133 2.318156 7 Li py + 73 14.423265 5 Li s 131 -14.449719 7 Li s + 69 -8.157626 5 Li s 127 8.162371 7 Li s + 33 4.161544 2 H s 53 -4.166225 4 H s + 75 -2.495683 5 Li py 133 2.487504 7 Li py + 99 2.414293 6 Li px 101 -2.416982 6 Li pz - Vector 52 Occ=0.000000D+00 E= 6.258896D-02 - MO Center= 3.1D-03, -1.3D+00, -5.6D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.277238D-02 + MO Center= -4.6D-03, -1.1D+00, -1.0D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.088902 6 Li s 14 31.021075 1 Li s - 98 15.045788 6 Li s 10 -14.534276 1 Li s - 150 5.404997 8 H s 43 -5.236351 3 H s - 103 4.267176 6 Li px 15 4.187645 1 Li px - 105 4.160053 6 Li pz 17 4.085292 1 Li pz + 102 -28.715535 6 Li s 14 27.704554 1 Li s + 98 14.541158 6 Li s 10 -14.129860 1 Li s + 150 5.922722 8 H s 43 -5.770127 3 H s + 103 3.730437 6 Li px 105 3.683271 6 Li pz + 15 3.640822 1 Li px 17 3.624181 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.890995D-02 - MO Center= -1.9D-02, -1.1D+00, -2.8D-02, r^2= 2.1D+01 + Vector 53 Occ=0.000000D+00 E= 6.883319D-02 + MO Center= -1.9D-02, -9.7D-01, -2.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.433737 6 Li s 131 -12.521375 7 Li s - 73 -12.441254 5 Li s 14 11.914397 1 Li s - 69 8.405576 5 Li s 127 8.432859 7 Li s - 33 -6.888494 2 H s 53 -6.904859 4 H s - 98 -5.060746 6 Li s 10 -4.570464 1 Li s + 33 8.216900 2 H s 53 8.208265 4 H s + 102 -5.651048 6 Li s 131 4.292353 7 Li s + 73 4.266577 5 Li s 14 -3.257173 1 Li s + 69 -1.839815 5 Li s 127 -1.845075 7 Li s + 67 1.625776 5 Li py 125 1.628883 7 Li py - Vector 54 Occ=0.000000D+00 E= 7.030222D-02 - MO Center= -2.6D-03, -4.0D-01, -2.0D-02, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 6.941794D-02 + MO Center= -8.7D-03, -4.9D-01, -1.3D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.501841 1 Li s 73 -20.418480 5 Li s - 131 -20.134193 7 Li s 102 18.150614 6 Li s - 10 -16.830157 1 Li s 69 16.646494 5 Li s - 127 16.610023 7 Li s 98 -16.216398 6 Li s - 43 -6.788009 3 H s 150 -6.744072 8 H s + 14 26.301740 1 Li s 73 -24.272795 5 Li s + 131 -24.258143 7 Li s 102 22.486558 6 Li s + 69 18.407862 5 Li s 127 18.421545 7 Li s + 10 -17.016342 1 Li s 98 -16.381214 6 Li s + 43 -6.914329 3 H s 150 -6.774701 8 H s - Vector 55 Occ=0.000000D+00 E= 7.281416D-02 - MO Center= -4.6D-02, -3.3D-02, 3.5D-02, r^2= 2.2D+01 + Vector 55 Occ=0.000000D+00 E= 7.132921D-02 + MO Center= -1.4D-02, 1.8D-01, -1.0D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.771651 6 Li s 14 18.825453 1 Li s - 131 11.924354 7 Li s 73 -10.970090 5 Li s - 43 4.795905 3 H s 150 -4.267174 8 H s - 103 3.322378 6 Li px 15 3.268698 1 Li px - 105 2.684097 6 Li pz 98 2.661820 6 Li s + 102 -34.596482 6 Li s 14 32.975364 1 Li s + 43 6.865264 3 H s 150 -6.104057 8 H s + 98 5.343427 6 Li s 103 5.205251 6 Li px + 105 5.133189 6 Li pz 15 5.097273 1 Li px + 17 5.015863 1 Li pz 10 -3.629949 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.287068D-02 - MO Center= 2.8D-02, 9.1D-02, -3.8D-02, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 7.305669D-02 + MO Center= -6.3D-03, -3.3D-01, -6.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -23.367786 6 Li s 14 22.560559 1 Li s - 73 9.926427 5 Li s 131 -9.111153 7 Li s - 43 5.663784 3 H s 150 -5.174295 8 H s - 105 3.784205 6 Li pz 17 3.739642 1 Li pz - 103 3.356881 6 Li px 15 3.286039 1 Li px + 73 11.876515 5 Li s 131 -11.885377 7 Li s + 134 2.309820 7 Li pz 76 2.295697 5 Li pz + 74 -2.265279 5 Li px 132 -2.257619 7 Li px + 33 2.057425 2 H s 53 -2.062072 4 H s + 71 -1.852545 5 Li py 129 1.848540 7 Li py - Vector 57 Occ=0.000000D+00 E= 8.540295D-02 - MO Center= 3.2D-03, 8.0D-01, 5.9D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.343488D-02 + MO Center= 5.2D-03, 6.1D-01, 8.7D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.903776 5 Li s 131 -15.962283 7 Li s - 69 -7.329573 5 Li s 127 7.316530 7 Li s - 33 -5.550699 2 H s 53 5.573650 4 H s - 71 2.628634 5 Li py 129 -2.613716 7 Li py - 75 -2.465979 5 Li py 133 2.450817 7 Li py + 73 17.794059 5 Li s 131 -17.860811 7 Li s + 69 -6.591525 5 Li s 127 6.619599 7 Li s + 33 -5.528695 2 H s 53 5.556189 4 H s + 134 2.682356 7 Li pz 74 -2.624389 5 Li px + 75 -2.589228 5 Li py 76 2.563270 5 Li pz - Vector 58 Occ=0.000000D+00 E= 9.967808D-02 - MO Center= 7.9D-03, -3.3D-01, 1.3D-02, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.923054D-02 + MO Center= 3.9D-03, -3.1D-01, 5.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.926707 1 Li s 69 -10.064659 5 Li s - 73 -10.114729 5 Li s 127 -10.092570 7 Li s - 102 10.041477 6 Li s 131 -10.066996 7 Li s - 33 5.881197 2 H s 53 5.861455 4 H s - 43 4.472815 3 H s 150 4.325527 8 H s + 69 -10.445309 5 Li s 127 -10.468899 7 Li s + 14 10.390538 1 Li s 102 10.407298 6 Li s + 73 -9.998866 5 Li s 131 -9.992082 7 Li s + 33 6.244825 2 H s 53 6.235933 4 H s + 43 4.677466 3 H s 150 4.565508 8 H s - Vector 59 Occ=0.000000D+00 E= 1.108838D-01 - MO Center= -1.9D-02, -5.1D-01, -2.1D-02, r^2= 2.1D+01 + Vector 59 Occ=0.000000D+00 E= 1.110501D-01 + MO Center= -1.2D-02, -4.7D-01, -1.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.110252 6 Li s 14 46.608387 1 Li s - 10 11.971005 1 Li s 98 -11.867987 6 Li s - 15 5.294423 1 Li px 17 5.223094 1 Li pz - 103 5.214827 6 Li px 105 5.103792 6 Li pz - 104 -4.262077 6 Li py 11 4.074488 1 Li px + 14 47.578718 1 Li s 102 -47.753344 6 Li s + 10 12.274792 1 Li s 98 -12.230454 6 Li s + 15 5.366406 1 Li px 17 5.303867 1 Li pz + 103 5.245722 6 Li px 105 5.144552 6 Li pz + 104 -4.290704 6 Li py 11 4.151884 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.233545D-01 - MO Center= 8.3D-04, 4.4D-03, 1.9D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.242793D-01 + MO Center= -5.8D-04, 1.1D-01, 2.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.827907 6 Li s 73 -4.161940 5 Li s - 131 -4.129375 7 Li s 14 3.682915 1 Li s - 69 -3.416369 5 Li s 127 -3.424793 7 Li s - 98 2.916593 6 Li s 10 2.632577 1 Li s - 65 2.233694 5 Li s 123 2.232702 7 Li s + 102 4.741287 6 Li s 73 -4.371085 5 Li s + 131 -4.372843 7 Li s 14 4.204420 1 Li s + 127 -3.015815 7 Li s 69 -3.000699 5 Li s + 65 2.458620 5 Li s 123 2.464204 7 Li s + 96 -2.277566 6 Li py 8 -2.216859 1 Li py - Vector 61 Occ=0.000000D+00 E= 1.652558D-01 - MO Center= -1.7D-03, -5.6D-01, -5.2D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.661989D-01 + MO Center= -6.8D-03, -6.3D-01, -1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.119620 6 Li s 73 -8.165099 5 Li s - 131 -8.172986 7 Li s 14 7.773206 1 Li s - 69 -5.788124 5 Li s 127 -5.787413 7 Li s - 98 4.571611 6 Li s 10 4.202789 1 Li s - 100 2.533417 6 Li py 12 2.400338 1 Li py + 102 8.063359 6 Li s 14 7.535440 1 Li s + 73 -7.521871 5 Li s 131 -7.534811 7 Li s + 69 -6.245144 5 Li s 127 -6.251491 7 Li s + 98 5.172283 6 Li s 10 4.991537 1 Li s + 100 2.708004 6 Li py 12 2.588715 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.705818D-01 - MO Center= 7.8D-03, 4.4D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.704930D-01 + MO Center= 9.4D-03, 5.1D-01, 9.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.798831 5 Li dxy 145 -0.793106 7 Li dyz - 142 -0.767413 7 Li dxy 87 0.751763 5 Li dyz - 88 0.433186 5 Li dzz 141 -0.429091 7 Li dxx - 83 -0.396770 5 Li dxx 146 0.393559 7 Li dzz - 116 0.296996 6 Li dyz 28 -0.292167 1 Li dyz + 84 0.787849 5 Li dxy 145 -0.777936 7 Li dyz + 142 -0.755111 7 Li dxy 87 0.737213 5 Li dyz + 88 0.463685 5 Li dzz 141 -0.460495 7 Li dxx + 83 -0.428600 5 Li dxx 146 0.424502 7 Li dzz + 116 0.258735 6 Li dyz 113 -0.255327 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.883086D-01 - MO Center= -1.7D-02, -7.5D-01, -2.2D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.904128D-01 + MO Center= -2.5D-02, -7.2D-01, -2.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.377865 1 Li s 102 -4.368755 6 Li s - 98 2.711321 6 Li s 10 -2.515974 1 Li s - 42 2.272444 3 H s 149 -2.268328 8 H s - 150 -1.825155 8 H s 43 1.806793 3 H s - 27 -0.842784 1 Li dyy 115 0.835062 6 Li dyy + 14 5.339641 1 Li s 102 -5.351121 6 Li s + 98 2.731273 6 Li s 10 -2.510831 1 Li s + 42 2.315884 3 H s 149 -2.292583 8 H s + 43 1.938660 3 H s 150 -1.942120 8 H s + 27 -0.884602 1 Li dyy 115 0.868749 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.950174D-01 - MO Center= -1.9D-02, -2.6D-01, -1.9D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.942871D-01 + MO Center= -8.0D-03, -2.8D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.644306 6 Li pz 95 -0.627179 6 Li px - 9 -0.592460 1 Li pz 7 0.579215 1 Li px - 28 0.570578 1 Li dyz 25 -0.558978 1 Li dxy - 88 0.545707 5 Li dzz 141 -0.546346 7 Li dxx - 83 -0.523370 5 Li dxx 116 -0.523781 6 Li dyz + 97 0.666424 6 Li pz 95 -0.658295 6 Li px + 9 -0.651016 1 Li pz 7 0.643427 1 Li px + 28 0.573979 1 Li dyz 25 -0.560152 1 Li dxy + 116 -0.535408 6 Li dyz 113 0.531467 6 Li dxy + 83 -0.511729 5 Li dxx 146 0.511073 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.968849D-01 - MO Center= 1.7D-02, 3.3D-01, 1.6D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.965828D-01 + MO Center= 8.4D-03, 3.5D-01, 7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.241833 4 H s 33 3.225074 2 H s - 73 -3.179925 5 Li s 131 3.188079 7 Li s - 127 -1.065696 7 Li s 69 1.055476 5 Li s - 65 0.832078 5 Li s 123 -0.830727 7 Li s - 52 -0.806109 4 H s 32 0.793051 2 H s + 73 -3.071562 5 Li s 131 3.080066 7 Li s + 33 3.028193 2 H s 53 -3.036230 4 H s + 69 0.913392 5 Li s 127 -0.899416 7 Li s + 32 0.819117 2 H s 52 -0.818427 4 H s + 65 0.805177 5 Li s 123 -0.803113 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.227816D-01 - MO Center= -7.7D-03, -5.0D-01, -8.8D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.242244D-01 + MO Center= -7.5D-03, -4.4D-01, -9.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.084654 5 Li s 131 -7.095691 7 Li s - 33 -5.458279 2 H s 53 5.455239 4 H s - 69 -2.194589 5 Li s 127 2.183833 7 Li s - 32 -1.920642 2 H s 52 1.905458 4 H s - 65 -1.677078 5 Li s 123 1.681416 7 Li s + 73 6.212159 5 Li s 131 -6.218883 7 Li s + 33 -4.737026 2 H s 53 4.737107 4 H s + 69 -1.944238 5 Li s 127 1.946674 7 Li s + 32 -1.698702 2 H s 52 1.698995 4 H s + 65 -1.454371 5 Li s 123 1.455721 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.319868D-01 - MO Center= 8.7D-03, -4.2D-01, 6.8D-03, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.301924D-01 + MO Center= 1.8D-02, -4.1D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.115613 6 Li s 10 6.886254 1 Li s - 32 -5.721851 2 H s 52 -5.731376 4 H s - 69 -5.497663 5 Li s 127 -5.499244 7 Li s - 53 -3.473689 4 H s 33 -3.451301 2 H s - 125 -2.388215 7 Li py 67 -2.368272 5 Li py + 98 6.645842 6 Li s 10 6.596423 1 Li s + 32 -5.451354 2 H s 52 -5.447651 4 H s + 69 -5.413736 5 Li s 127 -5.406124 7 Li s + 33 -2.681439 2 H s 53 -2.689782 4 H s + 125 -2.392864 7 Li py 67 -2.374675 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.492329D-01 - MO Center= -2.7D-02, -2.5D-01, -3.3D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.472381D-01 + MO Center= -2.3D-02, -1.6D-01, -2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.807340 1 Li s 73 -7.228430 5 Li s - 131 -7.214114 7 Li s 102 6.855771 6 Li s - 65 2.233778 5 Li s 123 2.233363 7 Li s - 33 1.933156 2 H s 53 1.931336 4 H s - 126 -1.917865 7 Li pz 96 -1.898158 6 Li py + 14 8.609165 1 Li s 73 -8.102048 5 Li s + 131 -8.127326 7 Li s 102 7.630452 6 Li s + 65 3.220520 5 Li s 123 3.231169 7 Li s + 126 -2.803153 7 Li pz 66 -2.746855 5 Li px + 68 2.714695 5 Li pz 124 2.684867 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.516905D-01 - MO Center= 1.2D-02, -8.5D-01, 6.9D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.522305D-01 + MO Center= 1.7D-03, -8.4D-01, -2.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.370067 6 Li s 14 29.894840 1 Li s - 94 7.494197 6 Li s 6 -7.364413 1 Li s - 95 -5.800929 6 Li px 7 -5.766212 1 Li px - 9 -5.685666 1 Li pz 97 -5.702223 6 Li pz - 15 3.271572 1 Li px 17 3.229595 1 Li pz + 102 -31.141209 6 Li s 14 30.831507 1 Li s + 94 7.681953 6 Li s 6 -7.605377 1 Li s + 7 -5.904581 1 Li px 95 -5.904071 6 Li px + 9 -5.819287 1 Li pz 97 -5.796118 6 Li pz + 15 3.359248 1 Li px 17 3.318024 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.558750D-01 - MO Center= -2.7D-03, 2.6D-01, -1.8D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.553525D-01 + MO Center= -4.5D-03, 1.5D-01, -2.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.139811 5 Li s 127 7.132870 7 Li s - 73 -3.229972 5 Li s 131 -3.231566 7 Li s - 10 -3.160956 1 Li s 14 3.148438 1 Li s - 43 -3.050222 3 H s 65 3.007692 5 Li s - 123 3.009076 7 Li s 98 -2.955049 6 Li s + 69 7.665810 5 Li s 127 7.672100 7 Li s + 10 -3.405569 1 Li s 98 -3.233886 6 Li s + 43 -3.093690 3 H s 150 -2.974361 8 H s + 33 -2.506306 2 H s 53 -2.510848 4 H s + 65 2.311972 5 Li s 123 2.315038 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.687452D-01 - MO Center= -3.4D-02, 2.9D-01, -3.2D-02, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.642660D-01 + MO Center= 1.2D-02, 8.2D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.459644 5 Li s 131 -4.462762 7 Li s - 127 -3.371074 7 Li s 69 3.332904 5 Li s - 53 2.068066 4 H s 33 -2.049445 2 H s - 72 1.650084 5 Li pz 128 -1.644145 7 Li px - 130 1.134228 7 Li pz 70 -1.101830 5 Li px + 131 -5.640100 7 Li s 73 5.597463 5 Li s + 69 4.453931 5 Li s 127 -4.455412 7 Li s + 33 -2.378849 2 H s 53 2.373573 4 H s + 72 1.816390 5 Li pz 128 -1.790773 7 Li px + 130 1.797472 7 Li pz 70 -1.762622 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.694717D-01 - MO Center= 4.5D-02, -1.0D-01, 4.5D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.686104D-01 + MO Center= -6.6D-03, -6.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.415628 7 Li s 73 3.384467 5 Li s - 69 2.522739 5 Li s 127 -2.501744 7 Li s - 33 -1.558208 2 H s 53 1.543640 4 H s - 130 1.398299 7 Li pz 70 -1.390975 5 Li px - 24 0.864017 1 Li dxx 29 -0.867138 1 Li dzz + 112 1.052375 6 Li dxx 117 -1.054159 6 Li dzz + 24 1.046350 1 Li dxx 29 -1.043654 1 Li dzz + 70 -0.517380 5 Li px 130 0.515112 7 Li pz + 9 -0.385253 1 Li pz 7 0.378413 1 Li px + 97 0.378293 6 Li pz 128 0.378555 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.917086D-01 - MO Center= -1.3D-01, 2.6D-01, -1.3D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.906596D-01 + MO Center= -8.2D-02, 4.0D-01, -7.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.270762 1 Li s 102 -10.759990 6 Li s - 73 -4.929846 5 Li s 131 -4.891803 7 Li s - 6 -4.396676 1 Li s 7 -3.727988 1 Li px - 9 -3.686152 1 Li pz 65 3.200856 5 Li s - 123 3.204378 7 Li s 8 -3.128297 1 Li py + 14 13.635199 1 Li s 73 -6.833034 5 Li s + 131 -6.862986 7 Li s 65 4.198893 5 Li s + 123 4.207812 7 Li s 8 -3.789737 1 Li py + 126 -3.723288 7 Li pz 66 -3.655127 5 Li px + 42 -3.331300 3 H s 96 -3.328062 6 Li py - Vector 74 Occ=0.000000D+00 E= 2.926364D-01 - MO Center= 1.3D-01, 2.2D-01, 1.3D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.917741D-01 + MO Center= 8.6D-02, 3.5D-02, 8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.187424 6 Li s 14 -12.036217 1 Li s - 73 -4.714474 5 Li s 131 -4.724536 7 Li s - 94 -4.613284 6 Li s 95 3.748868 6 Li px - 97 3.677670 6 Li pz 96 -3.316441 6 Li py - 98 -3.130339 6 Li s 43 3.078092 3 H s + 102 23.131596 6 Li s 14 -18.457541 1 Li s + 94 -4.953763 6 Li s 95 4.086954 6 Li px + 97 4.007684 6 Li pz 6 3.668998 1 Li s + 98 -3.339763 6 Li s 7 3.206284 1 Li px + 9 3.153245 1 Li pz 43 2.967386 3 H s - Vector 75 Occ=0.000000D+00 E= 2.994894D-01 - MO Center= -1.4D-02, -1.3D-01, -1.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.000003D-01 + MO Center= -1.6D-02, -1.4D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.644189 1 Li s 102 -9.298597 6 Li s - 10 -7.671252 1 Li s 98 7.682697 6 Li s - 149 -3.382898 8 H s 42 3.094004 3 H s - 6 -1.787706 1 Li s 7 -1.680501 1 Li px - 9 -1.659805 1 Li pz 95 -1.581138 6 Li px + 14 10.336732 1 Li s 102 -10.157334 6 Li s + 10 -8.105776 1 Li s 98 8.135967 6 Li s + 149 -3.317562 8 H s 42 3.095297 3 H s + 6 -1.917128 1 Li s 7 -1.782225 1 Li px + 9 -1.758533 1 Li pz 95 -1.712881 6 Li px - Vector 76 Occ=0.000000D+00 E= 3.149113D-01 - MO Center= 2.8D-02, 1.8D-01, 2.5D-02, r^2= 9.6D+00 + Vector 76 Occ=0.000000D+00 E= 3.165387D-01 + MO Center= 2.5D-02, 4.2D-01, 2.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.750257 5 Li s 127 4.748056 7 Li s - 14 4.419840 1 Li s 73 -4.359732 5 Li s - 102 4.372858 6 Li s 131 -4.308739 7 Li s - 43 -4.015640 3 H s 150 -3.911093 8 H s - 10 -3.491081 1 Li s 98 -3.035182 6 Li s + 69 5.145326 5 Li s 127 5.166238 7 Li s + 43 -4.662075 3 H s 150 -4.521323 8 H s + 10 -3.352174 1 Li s 14 3.172309 1 Li s + 73 -3.019341 5 Li s 131 -3.028556 7 Li s + 102 2.971666 6 Li s 98 -2.821173 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.284961D-01 - MO Center= -9.6D-03, -6.0D-01, -8.7D-03, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 3.249387D-01 + MO Center= -3.7D-03, -3.8D-01, -7.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.252646 5 Li s 131 -8.258454 7 Li s - 32 3.833245 2 H s 52 -3.814331 4 H s - 97 -2.938730 6 Li pz 95 2.908958 6 Li px - 9 -2.884722 1 Li pz 7 2.844653 1 Li px - 68 -1.929745 5 Li pz 126 -1.919963 7 Li pz + 73 10.682635 5 Li s 131 -10.712341 7 Li s + 97 -3.027756 6 Li pz 9 -2.997831 1 Li pz + 95 2.978670 6 Li px 7 2.939535 1 Li px + 32 2.820597 2 H s 52 -2.809369 4 H s + 126 -2.287291 7 Li pz 66 2.250283 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.407643D-01 - MO Center= 3.7D-03, 1.3D+00, 1.1D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.428533D-01 + MO Center= 4.5D-03, 1.0D+00, 8.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.148546 5 Li s 131 -10.167303 7 Li s - 32 -4.681681 2 H s 52 4.689276 4 H s - 67 4.253322 5 Li py 125 -4.245758 7 Li py - 65 -3.899307 5 Li s 123 3.903266 7 Li s - 69 -2.384634 5 Li s 127 2.388375 7 Li s + 73 8.695161 5 Li s 131 -8.717553 7 Li s + 32 -4.645203 2 H s 52 4.648097 4 H s + 67 3.885109 5 Li py 125 -3.884713 7 Li py + 65 -3.842609 5 Li s 123 3.842647 7 Li s + 69 -2.741076 5 Li s 127 2.734180 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.559238D-01 - MO Center= -1.2D-01, -5.4D-01, -1.2D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.577051D-01 + MO Center= -8.0D-02, -2.8D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.209003 7 Li s 73 7.160315 5 Li s - 69 -3.623670 5 Li s 127 3.606910 7 Li s - 65 -2.243846 5 Li s 123 2.244179 7 Li s - 52 -1.970988 4 H s 32 1.958011 2 H s - 68 -1.814085 5 Li pz 124 1.773056 7 Li px + 73 6.927688 5 Li s 131 -6.932080 7 Li s + 69 -3.552347 5 Li s 127 3.549307 7 Li s + 65 -2.056897 5 Li s 123 2.055479 7 Li s + 68 -1.787532 5 Li pz 124 1.760357 7 Li px + 32 1.632495 2 H s 52 -1.620051 4 H s - Vector 80 Occ=0.000000D+00 E= 3.602960D-01 - MO Center= 1.0D-01, -6.2D-01, 1.1D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.595819D-01 + MO Center= 9.5D-02, -5.6D-01, 6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.806391 7 Li s 99 -1.294460 6 Li px - 101 1.245037 6 Li pz 103 1.137290 6 Li px - 11 1.085807 1 Li px 9 1.071233 1 Li pz - 13 -1.055987 1 Li pz 7 -1.026667 1 Li px - 105 -1.030328 6 Li pz 15 -0.878702 1 Li px + 101 1.350200 6 Li pz 99 -1.297638 6 Li px + 73 -1.197584 5 Li s 9 1.188082 1 Li pz + 7 -1.181003 1 Li px 11 1.126018 1 Li px + 13 -1.128944 1 Li pz 103 1.129909 6 Li px + 105 -1.113611 6 Li pz 131 1.094597 7 Li s - Vector 81 Occ=0.000000D+00 E= 3.612733D-01 - MO Center= -3.0D-02, -2.5D-01, -8.3D-02, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.618604D-01 + MO Center= -4.4D-02, 7.4D-01, -1.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.742844 1 Li s 73 -8.130370 5 Li s - 131 -7.884023 7 Li s 102 5.791326 6 Li s - 53 3.306665 4 H s 33 3.276187 2 H s - 98 -3.249109 6 Li s 32 -2.544734 2 H s - 52 -2.503606 4 H s 67 -2.431687 5 Li py + 102 6.041032 6 Li s 14 -5.136755 1 Li s + 98 2.340082 6 Li s 32 1.898418 2 H s + 52 1.904957 4 H s 149 1.890365 8 H s + 33 -1.879444 2 H s 53 -1.860580 4 H s + 150 -1.157853 8 H s 10 -0.956807 1 Li s - Vector 82 Occ=0.000000D+00 E= 3.626622D-01 - MO Center= 6.8D-02, 2.9D-02, 1.0D-01, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.629478D-01 + MO Center= 4.1D-02, 1.7D-01, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.079305 6 Li s 14 -12.806923 1 Li s - 10 -4.659732 1 Li s 98 3.591223 6 Li s - 103 -2.392463 6 Li px 105 -2.363650 6 Li pz - 131 -2.149326 7 Li s 15 -1.999743 1 Li px - 73 -1.993507 5 Li s 17 -1.922180 1 Li pz + 14 14.942939 1 Li s 102 -14.814506 6 Li s + 10 3.978597 1 Li s 98 -3.378418 6 Li s + 15 2.183505 1 Li px 103 2.178502 6 Li px + 105 2.164678 6 Li pz 17 2.147412 1 Li pz + 100 -1.697556 6 Li py 12 1.603470 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.683389D-01 - MO Center= -7.3D-03, 7.3D-01, 2.0D-03, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.661090D-01 + MO Center= -4.9D-04, -3.7D-01, -2.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.764069 1 Li s 73 -7.258329 5 Li s - 131 -7.240910 7 Li s 102 6.143020 6 Li s - 42 3.250960 3 H s 149 3.034762 8 H s - 67 -2.172837 5 Li py 125 -2.179874 7 Li py - 98 -2.088722 6 Li s 94 -1.487214 6 Li s + 14 11.405645 1 Li s 102 11.183701 6 Li s + 73 -10.925072 5 Li s 131 -10.913300 7 Li s + 42 3.687087 3 H s 149 3.406133 8 H s + 67 -3.308456 5 Li py 125 -3.318202 7 Li py + 98 -2.808247 6 Li s 33 2.517584 2 H s - Vector 84 Occ=0.000000D+00 E= 3.875977D-01 - MO Center= -9.0D-04, -6.7D-01, -8.2D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.882219D-01 + MO Center= 9.8D-03, -7.0D-01, 5.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.700027 6 Li s 33 -3.173550 2 H s - 53 -3.186866 4 H s 14 3.154937 1 Li s - 73 -3.053395 5 Li s 131 -3.060889 7 Li s - 6 -2.446662 1 Li s 94 -2.277547 6 Li s - 10 -1.889946 1 Li s 127 1.417323 7 Li s + 10 3.499481 1 Li s 102 -3.241031 6 Li s + 33 3.118471 2 H s 53 3.124924 4 H s + 14 -3.068811 1 Li s 73 2.818352 5 Li s + 131 2.801854 7 Li s 6 2.645443 1 Li s + 94 2.001141 6 Li s 42 1.752126 3 H s - Vector 85 Occ=0.000000D+00 E= 3.896924D-01 - MO Center= -3.0D-02, -6.5D-01, -4.5D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.889596D-01 + MO Center= -4.7D-02, -6.5D-01, -4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -8.345972 6 Li s 10 8.177221 1 Li s - 8 3.341092 1 Li py 96 -3.266568 6 Li py - 149 -2.886466 8 H s 42 2.534877 3 H s - 11 2.438965 1 Li px 13 2.403623 1 Li pz - 99 2.383574 6 Li px 101 2.348377 6 Li pz + 98 -8.594647 6 Li s 10 7.927394 1 Li s + 96 -3.349635 6 Li py 8 3.249209 1 Li py + 149 -2.740422 8 H s 11 2.490289 1 Li px + 13 2.449537 1 Li pz 99 2.274019 6 Li px + 101 2.235342 6 Li pz 124 2.023202 7 Li px - Vector 86 Occ=0.000000D+00 E= 3.958766D-01 - MO Center= -5.2D-03, 5.0D-01, 6.4D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.949032D-01 + MO Center= -3.4D-02, 4.1D-01, -3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.821321 5 Li px 126 -1.801872 7 Li pz - 124 -1.660066 7 Li px 68 1.613038 5 Li pz - 116 1.363147 6 Li dyz 97 1.347136 6 Li pz - 113 -1.351918 6 Li dxy 95 -1.326364 6 Li px - 28 -1.209764 1 Li dyz 25 1.181383 1 Li dxy + 52 -1.976803 4 H s 32 1.960237 2 H s + 66 -1.836834 5 Li px 126 1.818374 7 Li pz + 97 -1.788211 6 Li pz 95 1.751068 6 Li px + 124 1.562662 7 Li px 68 -1.538726 5 Li pz + 116 -1.529656 6 Li dyz 113 1.503254 6 Li dxy - Vector 87 Occ=0.000000D+00 E= 3.994776D-01 - MO Center= -6.9D-03, -2.0D-01, -7.9D-04, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.954321D-01 + MO Center= 3.2D-02, -3.6D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.468934 2 H s 52 -6.485021 4 H s - 9 -2.384499 1 Li pz 7 2.354101 1 Li px - 97 -2.109553 6 Li pz 95 2.072664 6 Li px - 33 -1.794880 2 H s 53 1.772158 4 H s - 24 1.232103 1 Li dxx 29 -1.230220 1 Li dzz + 32 7.242707 2 H s 52 -7.259112 4 H s + 9 -2.674352 1 Li pz 7 2.638367 1 Li px + 97 -2.018633 6 Li pz 95 1.984248 6 Li px + 24 1.462362 1 Li dxx 29 -1.458102 1 Li dzz + 112 -1.324875 6 Li dxx 117 1.318009 6 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.115302D-01 - MO Center= 1.2D-02, -6.4D-01, 1.2D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.112251D-01 + MO Center= 2.7D-02, -4.2D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.837432 6 Li s 149 -3.520102 8 H s - 10 -3.311340 1 Li s 42 3.317499 3 H s - 14 -2.381203 1 Li s 102 2.149727 6 Li s - 150 1.795607 8 H s 43 -1.446253 3 H s - 27 1.233006 1 Li dyy 66 1.177808 5 Li px + 149 -4.072621 8 H s 42 3.869044 3 H s + 98 3.554858 6 Li s 14 -2.923237 1 Li s + 10 -2.892779 1 Li s 102 2.566178 6 Li s + 150 2.127166 8 H s 43 -1.651147 3 H s + 66 1.259677 5 Li px 126 1.245898 7 Li pz - Vector 89 Occ=0.000000D+00 E= 4.170283D-01 - MO Center= -2.1D-02, -3.9D-01, -2.5D-02, r^2= 8.8D+00 + Vector 89 Occ=0.000000D+00 E= 4.122013D-01 + MO Center= -1.1D-02, -2.6D-01, -9.8D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.198661 5 Li s 131 -4.167859 7 Li s - 53 3.772175 4 H s 33 -3.736553 2 H s - 32 -3.452923 2 H s 52 3.431070 4 H s - 67 1.814382 5 Li py 125 -1.821506 7 Li py - 144 1.503347 7 Li dyy 86 -1.493266 5 Li dyy + 33 3.673681 2 H s 53 -3.680821 4 H s + 73 -2.602294 5 Li s 131 2.583668 7 Li s + 32 2.138024 2 H s 52 -2.139782 4 H s + 67 -1.938376 5 Li py 125 1.937634 7 Li py + 86 1.714349 5 Li dyy 144 -1.713556 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.211779D-01 - MO Center= -8.7D-03, 2.6D-01, -6.3D-03, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.187486D-01 + MO Center= -2.5D-02, 2.7D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.305785 5 Li s 127 11.324050 7 Li s - 10 -7.227412 1 Li s 98 -6.964847 6 Li s - 43 -5.543356 3 H s 150 -5.321737 8 H s - 130 -2.339410 7 Li pz 70 -2.292754 5 Li px - 72 2.270155 5 Li pz 123 2.263826 7 Li s + 69 11.469424 5 Li s 127 11.485119 7 Li s + 10 -7.346407 1 Li s 98 -6.916668 6 Li s + 43 -5.790188 3 H s 150 -5.496985 8 H s + 130 -2.406301 7 Li pz 131 -2.391997 7 Li s + 14 2.369159 1 Li s 73 -2.379080 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.355388D-01 - MO Center= -2.0D-02, -1.6D-01, -3.3D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.369231D-01 + MO Center= -1.6D-02, -9.6D-02, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.978981 5 Li s 10 2.948070 1 Li s - 127 -2.946744 7 Li s 98 2.742442 6 Li s - 42 -2.382569 3 H s 149 -2.316769 8 H s - 14 -2.284775 1 Li s 73 2.268726 5 Li s - 131 2.202339 7 Li s 102 -2.083643 6 Li s + 10 2.773380 1 Li s 42 -2.656638 3 H s + 14 -2.638096 1 Li s 69 -2.630192 5 Li s + 98 2.637156 6 Li s 127 -2.630197 7 Li s + 149 -2.613731 8 H s 73 2.569538 5 Li s + 131 2.564702 7 Li s 102 -2.411776 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.360945D-01 - MO Center= -2.3D-02, -7.8D-01, -1.8D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.386221D-01 + MO Center= -1.8D-02, -7.4D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -3.272615 6 Li px 97 3.223180 6 Li pz - 7 3.200488 1 Li px 9 -3.166715 1 Li pz - 116 2.102958 6 Li dyz 28 -2.005572 1 Li dyz - 113 -1.973653 6 Li dxy 25 1.861448 1 Li dxy - 68 1.740831 5 Li pz 126 -1.737058 7 Li pz + 9 -3.347367 1 Li pz 97 3.360992 6 Li pz + 7 3.287054 1 Li px 95 -3.289866 6 Li px + 116 2.113215 6 Li dyz 113 -2.076415 6 Li dxy + 25 1.996414 1 Li dxy 28 -1.985952 1 Li dyz + 24 1.623608 1 Li dxx 29 -1.627730 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.544197D-01 - MO Center= 1.0D-02, 6.5D-01, 1.5D-02, r^2= 9.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.479744D-01 + MO Center= 1.4D-02, 6.7D-01, 2.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 5.063242 3 H s 150 -4.736414 8 H s - 42 -3.229931 3 H s 96 -2.948687 6 Li py - 8 2.907707 1 Li py 149 2.914870 8 H s - 115 -2.023912 6 Li dyy 98 1.942638 6 Li s - 27 1.905077 1 Li dyy 114 1.433742 6 Li dxz + 43 5.152002 3 H s 150 -4.870498 8 H s + 42 -3.529045 3 H s 149 3.279811 8 H s + 98 2.534341 6 Li s 96 -2.521482 6 Li py + 8 2.478922 1 Li py 102 -2.269208 6 Li s + 14 2.151017 1 Li s 10 -2.015716 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.582799D-01 - MO Center= 7.5D-03, -2.3D-01, 8.2D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.572180D-01 + MO Center= 9.6D-04, -3.2D-01, 1.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.771473 5 Li s 131 -4.773889 7 Li s - 32 4.216021 2 H s 52 -4.221695 4 H s - 67 -3.578697 5 Li py 125 3.565971 7 Li py - 127 2.921199 7 Li s 69 -2.905235 5 Li s - 86 2.568821 5 Li dyy 144 -2.559478 7 Li dyy + 73 5.226835 5 Li s 131 -5.241682 7 Li s + 67 -3.207051 5 Li py 125 3.194092 7 Li py + 32 2.970461 2 H s 52 -2.976402 4 H s + 127 2.910658 7 Li s 69 -2.891976 5 Li s + 86 2.283523 5 Li dyy 144 -2.275368 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.718369D-01 - MO Center= -1.8D-02, -7.0D-01, -1.8D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.679872D-01 + MO Center= -1.6D-02, -6.1D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.301873 2 H s 52 5.304398 4 H s - 33 -3.725634 2 H s 53 -3.715869 4 H s - 10 2.918525 1 Li s 98 2.797376 6 Li s - 14 -2.759795 1 Li s 102 -2.731740 6 Li s - 42 2.664705 3 H s 73 2.671508 5 Li s + 32 4.878371 2 H s 52 4.876411 4 H s + 33 -3.949476 2 H s 53 -3.939167 4 H s + 42 3.068973 3 H s 102 -3.048076 6 Li s + 149 3.007364 8 H s 14 -2.957602 1 Li s + 73 2.913681 5 Li s 131 2.906469 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.880415D-01 - MO Center= 4.1D-03, -2.2D-02, 3.8D-03, r^2= 8.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.871950D-01 + MO Center= 1.1D-03, -2.0D-01, -2.2D-04, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.240021 1 Li s 102 -7.266021 6 Li s - 149 4.280139 8 H s 42 -4.235387 3 H s - 6 2.941926 1 Li s 94 -2.873898 6 Li s - 43 2.811120 3 H s 150 -2.683790 8 H s - 8 -2.551865 1 Li py 10 2.552165 1 Li s + 14 7.471756 1 Li s 102 -7.480572 6 Li s + 42 -3.802254 3 H s 149 3.811858 8 H s + 6 2.985837 1 Li s 94 -2.959154 6 Li s + 8 -2.861455 1 Li py 96 2.769702 6 Li py + 10 2.634264 1 Li s 114 -2.588678 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.181029D-01 - MO Center= 1.9D-02, 3.7D-01, 2.0D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.191566D-01 + MO Center= 1.3D-02, 3.4D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.370921 6 Li s 67 4.068698 5 Li py - 125 4.040682 7 Li py 73 3.991165 5 Li s - 131 3.985433 7 Li s 14 -3.569496 1 Li s - 96 3.453791 6 Li py 8 3.160610 1 Li py - 126 2.702316 7 Li pz 66 2.641771 5 Li px + 102 4.373214 6 Li s 73 -4.072417 5 Li s + 131 -4.070687 7 Li s 67 -3.979765 5 Li py + 125 -3.952473 7 Li py 14 3.721681 1 Li s + 96 -3.609585 6 Li py 8 -3.343542 1 Li py + 126 -2.949065 7 Li pz 66 -2.882957 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.690048D-01 + MO Center= -1.8D-02, -8.6D-01, -2.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.614256 1 Li s 102 -21.410583 6 Li s + 7 -6.943991 1 Li px 9 -6.845755 1 Li pz + 95 -6.799020 6 Li px 97 -6.676859 6 Li pz + 6 -6.398426 1 Li s 94 6.353781 6 Li s + 26 -3.960949 1 Li dxz 114 3.852311 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.196376D-01 + MO Center= 5.1D-03, 3.9D-01, 8.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.276288 7 Li s 73 11.215525 5 Li s + 126 -3.955752 7 Li pz 66 3.857860 5 Li px + 68 -3.778916 5 Li pz 124 3.751467 7 Li px + 67 3.677283 5 Li py 125 -3.651416 7 Li py + 143 -2.690706 7 Li dxz 85 2.665347 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.431829D-01 + MO Center= 6.7D-04, 1.4D-01, -5.9D-05, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.270006 1 Li s 102 8.152408 6 Li s + 73 -8.059570 5 Li s 131 -8.017295 7 Li s + 65 4.447803 5 Li s 123 4.455287 7 Li s + 96 -3.786647 6 Li py 8 -3.662029 1 Li py + 126 -3.421066 7 Li pz 66 -3.376733 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.810843D-01 + MO Center= 2.9D-02, 1.0D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.367925 2 H s 52 -3.372079 4 H s + 67 -2.365395 5 Li py 125 2.356581 7 Li py + 73 -2.117604 5 Li s 131 2.115486 7 Li s + 86 1.702084 5 Li dyy 144 -1.689293 7 Li dyy + 145 -1.476875 7 Li dyz 84 1.444613 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.167083D-01 + MO Center= 5.8D-03, 1.9D-01, 5.1D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.073532 1 Li s 94 3.024648 6 Li s + 69 -2.533707 5 Li s 127 -2.531768 7 Li s + 42 2.418109 3 H s 149 2.295302 8 H s + 102 2.002594 6 Li s 126 1.901697 7 Li pz + 68 -1.880613 5 Li pz 66 1.869955 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.319328D-01 + MO Center= -9.5D-03, 4.9D-01, 3.9D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.805153 6 Li pz 9 -0.800894 1 Li pz + 95 -0.793228 6 Li px 7 0.787723 1 Li px + 49 -0.613934 3 H pz 24 0.606864 1 Li dxx + 29 -0.608594 1 Li dzz 47 0.602158 3 H px + 156 0.598785 8 H pz 154 -0.589373 8 H px + + Vector 104 Occ=0.000000D+00 E= 8.454732D-01 + MO Center= 5.7D-03, -7.0D-01, 5.4D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.632695 2 H s 52 -2.639831 4 H s + 127 -0.879056 7 Li s 69 0.862679 5 Li s + 97 -0.862049 6 Li pz 95 0.842224 6 Li px + 9 -0.777579 1 Li pz 65 -0.779759 5 Li s + 123 0.774863 7 Li s 7 0.763718 1 Li px + + Vector 105 Occ=0.000000D+00 E= 8.464657D-01 + MO Center= -3.4D-03, -6.8D-01, -1.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.519824 6 Li s 10 2.448692 1 Li s + 102 2.433225 6 Li s 14 -2.308453 1 Li s + 94 1.525325 6 Li s 6 -1.462116 1 Li s + 43 -1.378089 3 H s 150 1.337358 8 H s + 115 -1.192995 6 Li dyy 27 1.113916 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 8.801226D-01 + MO Center= -8.8D-03, -1.1D-01, -1.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.928913 1 Li pz 7 0.913599 1 Li px + 24 0.893226 1 Li dxx 29 -0.897673 1 Li dzz + 97 0.868128 6 Li pz 95 -0.854420 6 Li px + 112 0.853260 6 Li dxx 117 -0.852125 6 Li dzz + 57 0.507640 4 H px 39 -0.499090 2 H pz + + Vector 107 Occ=0.000000D+00 E= 9.072211D-01 + MO Center= 1.9D-02, 9.2D-01, 2.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.555798 6 Li s 73 -3.395442 5 Li s + 131 -3.398304 7 Li s 14 3.355003 1 Li s + 43 -2.149297 3 H s 150 -2.084902 8 H s + 149 1.611684 8 H s 42 1.493534 3 H s + 69 1.430549 5 Li s 127 1.430407 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.497961D-01 + MO Center= -4.9D-03, -3.4D-01, -1.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.582216 2 H s 52 -4.587165 4 H s + 65 1.883234 5 Li s 123 -1.875727 7 Li s + 33 -1.851834 2 H s 53 1.840562 4 H s + 67 -1.386255 5 Li py 125 1.367091 7 Li py + 85 -1.168518 5 Li dxz 143 1.166779 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.631647D-01 + MO Center= 3.3D-02, 6.9D-01, 3.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.412248 1 Li s 102 -12.907089 6 Li s + 149 -2.627670 8 H s 7 -2.362193 1 Li px + 42 2.350153 3 H s 9 -2.330024 1 Li pz + 6 -2.261021 1 Li s 95 -1.917502 6 Li px + 97 -1.875838 6 Li pz 8 -1.814237 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.642843D-01 + MO Center= -2.2D-02, -1.5D-01, -1.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.403975 6 Li s 14 -6.328414 1 Li s + 94 -2.496015 6 Li s 69 1.705929 5 Li s + 127 1.706996 7 Li s 42 -1.664739 3 H s + 95 1.442382 6 Li px 97 1.415204 6 Li pz + 96 -1.351704 6 Li py 27 1.240974 1 Li dyy + + Vector 111 Occ=0.000000D+00 E= 1.056399D+00 + MO Center= 6.4D-04, -9.7D-02, 1.3D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.229233 2 H s 52 4.225267 4 H s + 65 -3.854725 5 Li s 123 -3.856326 7 Li s + 69 2.674543 5 Li s 127 2.679916 7 Li s + 10 -2.298524 1 Li s 98 -2.282584 6 Li s + 149 1.848475 8 H s 42 1.806394 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.081477D+00 + MO Center= -1.4D-02, -8.6D-01, -1.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.343733 5 Li s 127 1.344673 7 Li s + 108 -1.227283 6 Li dxz 20 -1.208338 1 Li dxz + 98 -0.957167 6 Li s 26 0.949458 1 Li dxz + 10 -0.938089 1 Li s 114 0.939872 6 Li dxz + 32 0.890381 2 H s 52 0.890477 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.116280D+00 + MO Center= 1.4D-02, 5.6D-01, 1.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.161390 1 Li s 102 -6.081289 6 Li s + 41 2.807742 3 H s 148 -2.816416 8 H s + 6 2.622438 1 Li s 94 -2.562581 6 Li s + 10 1.670701 1 Li s 98 -1.644539 6 Li s + 149 -1.484110 8 H s 42 1.435599 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145628D+00 + MO Center= 5.4D-03, -4.4D-01, 1.5D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.705517 1 Li dyz 110 0.701401 6 Li dyz + 19 0.690074 1 Li dxy 107 -0.693404 6 Li dxy + 136 -0.562526 7 Li dxy 78 0.552113 5 Li dxy + 81 0.554298 5 Li dyz 139 -0.538141 7 Li dyz + 116 -0.501953 6 Li dyz 113 0.494298 6 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.155634D+00 + MO Center= 9.8D-02, 4.2D-01, 9.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.838632 1 Li s 102 -3.877836 6 Li s + 98 -2.744030 6 Li s 10 1.851904 1 Li s + 94 -1.705424 6 Li s 41 -1.302632 3 H s + 148 1.240113 8 H s 150 1.131482 8 H s + 43 -1.072978 3 H s 115 1.068018 6 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.157352D+00 + MO Center= -8.7D-02, -2.1D-02, -9.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.853352 1 Li s 102 -3.785670 6 Li s + 94 3.498842 6 Li s 73 3.101738 5 Li s + 131 3.080935 7 Li s 10 2.933429 1 Li s + 14 -2.424569 1 Li s 65 -2.299255 5 Li s + 123 -2.252186 7 Li s 98 2.150807 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.165580D+00 + MO Center= -2.7D-02, -6.3D-02, -2.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.899178 7 Li s 65 4.871216 5 Li s + 127 -2.346207 7 Li s 69 2.331510 5 Li s + 131 1.976015 7 Li s 73 -1.943909 5 Li s + 141 1.456705 7 Li dxx 88 -1.446281 5 Li dzz + 83 -1.434459 5 Li dxx 146 1.430796 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.198157D+00 + MO Center= 6.5D-03, -2.4D-01, 7.0D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.100425 6 Li dyz 113 -1.076316 6 Li dxy + 9 -1.045917 1 Li pz 28 -1.043951 1 Li dyz + 97 1.043706 6 Li pz 7 1.036261 1 Li px + 25 1.037636 1 Li dxy 95 -1.022456 6 Li px + 142 0.859837 7 Li dxy 87 -0.847047 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.212220D+00 + MO Center= 3.1D-03, 3.6D-01, 6.4D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.582613 4 H s 33 1.569225 2 H s + 131 -1.387004 7 Li s 73 1.372648 5 Li s + 126 -1.310158 7 Li pz 68 -1.292231 5 Li pz + 66 1.278343 5 Li px 124 1.280807 7 Li px + 143 -1.173392 7 Li dxz 85 1.158697 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.229522D+00 + MO Center= 1.9D-02, -9.5D-01, 1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.939755 6 Li s 14 5.533666 1 Li s + 94 3.488737 6 Li s 6 -3.381070 1 Li s + 98 3.240160 6 Li s 10 -2.688810 1 Li s + 96 1.722887 6 Li py 95 -1.580227 6 Li px + 97 -1.543307 6 Li pz 113 -1.504671 6 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.230933D+00 + MO Center= -2.2D-02, 6.7D-01, -2.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.544208 5 Li s 127 5.544371 7 Li s + 65 3.454618 5 Li s 123 3.454342 7 Li s + 10 -3.361447 1 Li s 43 -3.193493 3 H s + 150 -2.958710 8 H s 98 -2.884126 6 Li s + 14 2.584704 1 Li s 73 -2.021068 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.285020D+00 + MO Center= -3.5D-02, -4.3D-01, -3.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.631510 2 H s 53 2.627870 4 H s + 32 -2.095576 2 H s 52 -2.094962 4 H s + 6 1.330955 1 Li s 94 1.326471 6 Li s + 14 1.263345 1 Li s 131 -1.199279 7 Li s + 73 -1.191698 5 Li s 102 1.121052 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.290234D+00 + MO Center= -6.9D-03, -3.9D-01, 3.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.446647 1 Li s 102 -3.406148 6 Li s + 94 1.967313 6 Li s 6 -1.801152 1 Li s + 96 1.156040 6 Li py 8 -1.072332 1 Li py + 10 -0.963261 1 Li s 98 0.881997 6 Li s + 148 -0.749308 8 H s 41 0.716907 3 H s + + Vector 124 Occ=0.000000D+00 E= 1.293375D+00 + MO Center= 4.7D-02, 4.8D-01, 9.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.579917 5 Li dxx 82 -0.574629 5 Li dzz + 135 0.560507 7 Li dxx 140 -0.559731 7 Li dzz + 156 -0.550421 8 H pz 154 0.523011 8 H px + 47 -0.494667 3 H px 49 0.483120 3 H pz + 18 0.385028 1 Li dxx 111 -0.380244 6 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.305619D+00 + MO Center= -1.9D-02, 1.7D-01, -1.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.247872 5 Li s 123 -1.247798 7 Li s + 69 -0.939651 5 Li s 79 -0.941120 5 Li dxz + 127 0.941883 7 Li s 137 0.938483 7 Li dxz + 33 -0.771068 2 H s 53 0.768262 4 H s + 32 0.601693 2 H s 52 -0.598543 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.349458D+00 + MO Center= -2.0D-02, -9.9D-01, -2.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.688126 6 Li s 6 6.628899 1 Li s + 115 2.270443 6 Li dyy 27 -2.237982 1 Li dyy + 98 -1.932104 6 Li s 10 1.907292 1 Li s + 114 -1.635501 6 Li dxz 26 1.597694 1 Li dxz + 29 -1.408060 1 Li dzz 117 1.398955 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.356684D+00 + MO Center= 4.2D-03, -3.3D-01, 1.8D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.559318 6 Li dxx 111 -0.559355 6 Li dzz + 18 0.555130 1 Li dxx 23 -0.552718 1 Li dzz + 78 0.501319 5 Li dxy 139 -0.493828 7 Li dyz + 136 -0.473525 7 Li dxy 81 0.460910 5 Li dyz + 37 -0.426225 2 H px 57 0.420738 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.366817D+00 + MO Center= -2.9D-03, -4.4D-03, 2.0D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.733380 1 Li s 94 1.526376 6 Li s + 14 -1.454232 1 Li s 73 1.370391 5 Li s + 131 1.377174 7 Li s 102 -1.344532 6 Li s + 65 -1.336446 5 Li s 123 -1.336119 7 Li s + 32 -0.850691 2 H s 52 -0.853557 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.436740D+00 + MO Center= 1.4D-03, 9.9D-01, 6.6D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.956578 3 H s 148 -4.898931 8 H s + 14 -3.493093 1 Li s 102 3.118949 6 Li s + 150 2.688033 8 H s 43 -2.482825 3 H s + 154 2.475552 8 H px 47 2.456313 3 H px + 156 2.435848 8 H pz 49 2.416391 3 H pz + + Vector 130 Occ=0.000000D+00 E= 1.445384D+00 + MO Center= 3.2D-02, -2.9D-01, 7.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.454665 1 Li s 94 3.289872 6 Li s + 123 2.677219 7 Li s 65 2.591842 5 Li s + 127 -2.088440 7 Li s 69 -2.056564 5 Li s + 102 -1.993377 6 Li s 10 1.774910 1 Li s + 131 1.673889 7 Li s 98 1.662980 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.449560D+00 + MO Center= -2.7D-02, -6.1D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.399558 5 Li s 131 -4.339771 7 Li s + 65 2.517015 5 Li s 123 -2.411279 7 Li s + 33 -1.461026 2 H s 53 1.457467 4 H s + 86 -1.422693 5 Li dyy 144 1.365381 7 Li dyy + 83 -1.324669 5 Li dxx 88 -1.306305 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.470235D+00 + MO Center= 1.1D-03, 2.8D-01, 6.3D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.942089 7 Li s 65 0.928404 5 Li s + 80 -0.782418 5 Li dyy 138 0.779906 7 Li dyy + 139 0.716009 7 Li dyz 78 -0.691135 5 Li dxy + 81 0.661173 5 Li dyz 136 -0.662540 7 Li dxy + 38 -0.608411 2 H py 58 0.608767 4 H py + + Vector 133 Occ=0.000000D+00 E= 1.578589D+00 + MO Center= -8.0D-04, 1.3D-01, -1.8D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.049881 5 Li s 123 13.038350 7 Li s + 6 11.188278 1 Li s 94 11.121703 6 Li s + 86 -4.784214 5 Li dyy 144 -4.780019 7 Li dyy + 83 -4.533462 5 Li dxx 88 -4.551508 5 Li dzz + 141 -4.538762 7 Li dxx 146 -4.539795 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.632406D+00 + MO Center= 1.6D-02, 8.2D-01, 1.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.724978 5 Li s 123 -16.698816 7 Li s + 86 -6.633862 5 Li dyy 144 6.614465 7 Li dyy + 83 -6.330878 5 Li dxx 88 -6.310121 5 Li dzz + 146 6.339131 7 Li dzz 141 6.288328 7 Li dxx + 61 -3.120906 5 Li s 119 3.115480 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.681492D+00 + MO Center= 1.3D-02, -5.0D-01, 1.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.278259 6 Li s 6 13.810084 1 Li s + 123 -8.974494 7 Li s 65 -8.914859 5 Li s + 115 -5.900552 6 Li dyy 27 -5.619970 1 Li dyy + 112 -5.546087 6 Li dxx 117 -5.542316 6 Li dzz + 24 -5.351081 1 Li dxx 29 -5.356195 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.699051D+00 + MO Center= -4.6D-02, -1.2D+00, -5.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.123172 1 Li s 102 -15.041307 6 Li s + 6 13.928996 1 Li s 94 -13.477663 6 Li s + 24 -6.652644 1 Li dxx 29 -6.630526 1 Li dzz + 112 6.455312 6 Li dxx 117 6.427754 6 Li dzz + 27 -6.053034 1 Li dyy 115 5.909446 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.233184D+00 + MO Center= 4.3D-02, 1.5D+00, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.152119 8 H s 41 5.117535 3 H s + 94 2.562611 6 Li s 149 2.487574 8 H s + 6 -2.472905 1 Li s 42 -2.471206 3 H s + 150 -1.474748 8 H s 43 1.437660 3 H s + 154 1.280437 8 H px 47 1.273038 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.369225D+00 + MO Center= 2.0D-02, 1.0D+00, 2.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.955358 3 H s 149 1.868180 8 H s + 32 -1.698567 2 H s 52 -1.704208 4 H s + 41 -1.511580 3 H s 148 -1.390401 8 H s + 43 -1.289305 3 H s 150 -1.236434 8 H s + 69 1.172894 5 Li s 127 1.175007 7 Li s + + Vector 139 Occ=0.000000D+00 E= 2.444270D+00 + MO Center= -9.5D-03, -4.1D-01, -7.6D-03, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.077790 6 Li s 14 1.990937 1 Li s + 73 -1.999131 5 Li s 131 -1.998759 7 Li s + 32 -1.923524 2 H s 31 1.909147 2 H s + 52 -1.918586 4 H s 51 1.904861 4 H s + 33 1.535171 2 H s 53 1.532196 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.461757D+00 + MO Center= -1.6D-02, -8.4D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.076360 2 H s 52 -3.079144 4 H s + 31 -2.101574 2 H s 51 2.104296 4 H s + 73 1.905929 5 Li s 131 -1.912271 7 Li s + 33 -1.289059 2 H s 53 1.289937 4 H s + 30 1.165393 2 H s 50 -1.166800 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.153455D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.784033 1 Li s 69 1.688908 5 Li s + 127 1.690332 7 Li s 73 -1.671912 5 Li s + 131 -1.675642 7 Li s 102 1.545410 6 Li s + 10 -1.190517 1 Li s 98 -1.185722 6 Li s + 43 -1.174404 3 H s 150 -1.114179 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.463625D+00 + MO Center= -1.5D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.707108 1 Li s 102 -1.710505 6 Li s + 6 -1.485120 1 Li s 94 1.464927 6 Li s + 98 -1.100375 6 Li s 10 1.077339 1 Li s + 34 0.654740 2 H px 54 0.656727 4 H px + 36 0.644940 2 H pz 56 0.645798 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.482457D+00 + MO Center= -2.0D-02, -9.0D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664291 2 H px 54 -0.661202 4 H px + 36 0.651926 2 H pz 56 -0.652446 4 H pz + 97 0.607022 6 Li pz 9 -0.601877 1 Li pz + 95 -0.598676 6 Li px 7 0.591243 1 Li px + 37 -0.587729 2 H px 57 0.584806 4 H px + + Vector 144 Occ=0.000000D+00 E= 3.522601D+00 + MO Center= -1.9D-02, -9.2D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.243002 5 Li s 123 -1.246193 7 Li s + 73 -0.979371 5 Li s 131 0.980362 7 Li s + 35 -0.804225 2 H py 55 0.807182 4 H py + 38 0.774568 2 H py 58 -0.777305 4 H py + 67 -0.568874 5 Li py 125 0.567241 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.529688D+00 + MO Center= -7.8D-03, -5.0D-01, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.055065 5 Li s 123 1.053959 7 Li s + 42 0.865144 3 H s 32 -0.860578 2 H s + 52 -0.861913 4 H s 149 0.854620 8 H s + 35 0.844345 2 H py 55 0.846125 4 H py + 38 -0.771220 2 H py 58 -0.773101 4 H py + + Vector 146 Occ=0.000000D+00 E= 3.586926D+00 + MO Center= -2.5D-02, -6.8D-01, -3.5D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.695553 2 H s 52 -1.686705 4 H s + 65 1.109264 5 Li s 123 -1.098457 7 Li s + 34 -0.556705 2 H px 56 0.555214 4 H pz + 36 0.543679 2 H pz 33 -0.529987 2 H s + 54 -0.525993 4 H px 53 0.520331 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.588859D+00 + MO Center= 1.5D-02, 5.9D-02, -9.7D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.562861 1 Li s 94 1.526001 6 Li s + 42 0.948056 3 H s 149 0.940901 8 H s + 45 0.557024 3 H py 98 -0.549188 6 Li s + 123 -0.548019 7 Li s 152 0.541384 8 H py + 10 -0.537576 1 Li s 65 -0.522541 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.657723D+00 + MO Center= 3.7D-02, 1.4D+00, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.519896 5 Li s 123 -1.522729 7 Li s + 153 -0.640946 8 H pz 46 -0.636761 3 H pz + 151 0.630756 8 H px 44 0.626288 3 H px + 32 0.582906 2 H s 52 -0.584594 4 H s + 49 0.567608 3 H pz 156 0.568207 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.808841D+00 + MO Center= 1.0D-02, 1.8D-01, 1.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.243517 2 H s 52 2.240845 4 H s + 69 1.418943 5 Li s 127 1.420583 7 Li s + 149 1.229423 8 H s 42 1.210622 3 H s + 102 1.031745 6 Li s 43 -0.880419 3 H s + 98 -0.862673 6 Li s 150 -0.856142 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.822007D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673376 3 H pz 153 0.667243 8 H pz + 44 0.661967 3 H px 151 -0.656948 8 H px + 49 0.641552 3 H pz 156 -0.636558 8 H pz + 47 -0.632276 3 H px 154 0.625421 8 H px + 124 0.155854 7 Li px 68 -0.151928 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.826097D+00 + MO Center= 3.3D-02, 1.5D+00, 4.1D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.427213 6 Li s 14 4.365524 1 Li s + 94 1.212643 6 Li s 6 -1.129637 1 Li s + 42 0.969012 3 H s 45 0.933645 3 H py + 149 -0.924258 8 H s 152 -0.927870 8 H py + 48 -0.880202 3 H py 155 0.854170 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.287304D+00 + MO Center= 4.4D-03, 4.0D-02, 1.4D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.544550 5 Li s 123 2.540366 7 Li s + 94 -1.661582 6 Li s 6 -1.628878 1 Li s + 60 -0.890838 5 Li s 118 -0.889143 7 Li s + 61 0.774393 5 Li s 119 0.773077 7 Li s + 89 0.741041 6 Li s 1 0.735141 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.331763D+00 + MO Center= -2.6D-02, -1.2D+00, -3.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.384458 1 Li s 94 -3.366846 6 Li s + 14 -2.053088 1 Li s 102 2.045172 6 Li s + 1 -1.166181 1 Li s 89 1.160528 6 Li s + 2 1.050884 1 Li s 98 1.052888 6 Li s + 90 -1.046220 6 Li s 10 -1.039750 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.337759D+00 + MO Center= 1.4D-02, 8.7D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.965487 5 Li s 123 -2.965326 7 Li s + 60 -1.152466 5 Li s 118 1.152504 7 Li s + 61 1.003799 5 Li s 119 -1.004032 7 Li s + 80 -0.708659 5 Li dyy 138 0.708395 7 Li dyy + 77 -0.686293 5 Li dxx 82 -0.688408 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.395315D+00 + MO Center= -7.7D-03, -3.7D-01, -6.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.398581 1 Li s 94 2.395747 6 Li s + 65 2.043650 5 Li s 123 2.051498 7 Li s + 1 -0.881455 1 Li s 89 -0.883684 6 Li s + 60 -0.720053 5 Li s 118 -0.722241 7 Li s + 2 0.711104 1 Li s 90 0.713649 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.628692D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.636276 3 H s 148 -1.637930 8 H s + 102 1.468844 6 Li s 14 -1.441519 1 Li s + 42 1.424746 3 H s 149 -1.425550 8 H s + 47 1.074023 3 H px 154 1.078675 8 H px + 43 -1.060074 3 H s 156 1.061419 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283745D+00 - MO Center= 1.2D+00, 8.5D-01, -1.2D+00, r^2= 4.1D-01 + Vector 1 Occ=1.000000D+00 E=-2.286061D+00 + MO Center= 1.3D+00, 8.7D-01, -1.2D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.614243 5 Li s 61 0.396961 5 Li s + 60 0.614948 5 Li s 61 0.397160 5 Li s + 118 0.085462 7 Li s 65 0.075000 5 Li s + 119 0.055892 7 Li s 86 -0.052990 5 Li dyy + 83 -0.051022 5 Li dxx 88 -0.050949 5 Li dzz + 66 0.030397 5 Li px 68 -0.030023 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.283649D+00 - MO Center= -1.2D+00, 8.4D-01, 1.3D+00, r^2= 4.1D-01 + Vector 2 Occ=1.000000D+00 E=-2.285958D+00 + MO Center= -1.2D+00, 8.5D-01, 1.3D+00, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.614283 7 Li s 119 0.396766 7 Li s + 118 0.614986 7 Li s 119 0.396981 7 Li s + 60 -0.085749 5 Li s 123 0.077893 7 Li s + 61 -0.054654 5 Li s 144 -0.054047 7 Li dyy + 146 -0.051593 7 Li dzz 141 -0.050976 7 Li dxx + 126 0.030067 7 Li pz 125 0.028871 7 Li py - Vector 3 Occ=1.000000D+00 E=-2.267497D+00 - MO Center= -4.7D-01, -1.2D+00, -4.7D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.268332D+00 + MO Center= -2.7D-01, -1.2D+00, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.532715 1 Li s 2 0.344160 1 Li s - 89 0.317282 6 Li s 90 0.206336 6 Li s + 1 0.492461 1 Li s 89 0.376738 6 Li s + 2 0.318224 1 Li s 90 0.244211 6 Li s + 6 0.072279 1 Li s 94 0.063799 6 Li s + 24 -0.043450 1 Li dxx 29 -0.043435 1 Li dzz + 27 -0.042568 1 Li dyy 10 0.034779 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.266792D+00 - MO Center= 4.2D-01, -1.2D+00, 4.1D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.267672D+00 + MO Center= 2.2D-01, -1.2D+00, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.533343 6 Li s 90 0.341923 6 Li s - 1 -0.318325 1 Li s 2 -0.202744 1 Li s - 102 0.201194 6 Li s 14 -0.200062 1 Li s + 89 0.493186 6 Li s 1 -0.377680 1 Li s + 90 0.315759 6 Li s 2 -0.241055 1 Li s + 14 -0.216617 1 Li s 102 0.215947 6 Li s + 98 0.071380 6 Li s 10 -0.063911 1 Li s + 112 -0.050503 6 Li dxx 117 -0.050152 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.536368D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.519004D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242352 3 H s 148 0.242616 8 H s - 40 0.190872 3 H s 147 0.190817 8 H s - 42 0.186465 3 H s 149 0.185246 8 H s + 41 0.241793 3 H s 148 0.241859 8 H s + 40 0.189406 3 H s 147 0.189288 8 H s + 42 0.186784 3 H s 149 0.185484 8 H s + 65 0.077367 5 Li s 123 0.077326 7 Li s + 69 0.075671 5 Li s 127 0.075717 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.654159D-01 - MO Center= -1.6D-02, -8.1D-01, -2.3D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.625255D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.244648 2 H s 52 0.245116 4 H s - 31 0.185185 2 H s 51 0.185609 4 H s - 6 0.174568 1 Li s 94 0.173006 6 Li s + 32 0.243737 2 H s 52 0.243847 4 H s + 31 0.186605 2 H s 51 0.186681 4 H s + 6 0.178918 1 Li s 94 0.178240 6 Li s + 30 0.147976 2 H s 50 0.148039 4 H s + 65 0.104753 5 Li s 123 0.104756 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.193643D-01 - MO Center= -2.0D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.204542D-01 + MO Center= -1.7D-02, -8.5D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.264782 2 H s 52 -0.264339 4 H s - 31 0.208967 2 H s 51 -0.208640 4 H s - 30 0.163094 2 H s 50 -0.162821 4 H s + 32 0.263044 2 H s 52 -0.262979 4 H s + 31 0.209175 2 H s 51 -0.209096 4 H s + 30 0.162019 2 H s 50 -0.161966 4 H s + 65 -0.132833 5 Li s 123 0.132878 7 Li s + 73 -0.059885 5 Li s 131 0.060049 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.434545D-01 - MO Center= -8.0D-04, 2.9D-01, 4.6D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.455049D-01 + MO Center= 1.7D-03, 3.3D-01, 3.2D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.927678 6 Li s 14 0.903631 1 Li s - 42 0.318749 3 H s 149 -0.317102 8 H s - 10 0.279999 1 Li s 98 -0.280743 6 Li s - 6 0.256070 1 Li s 94 -0.254287 6 Li s + 102 -0.902648 6 Li s 14 0.886405 1 Li s + 42 0.324039 3 H s 149 -0.322632 8 H s + 10 0.278463 1 Li s 98 -0.279700 6 Li s + 6 0.253775 1 Li s 94 -0.252289 6 Li s + 43 0.128364 3 H s 150 -0.127131 8 H s - Vector 9 Occ=0.000000D+00 E=-1.195295D-01 - MO Center= -2.2D-02, -1.1D+00, -3.1D-02, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E=-1.192192D-01 + MO Center= 1.6D-02, 3.5D-01, 4.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.280486 6 Li s 14 0.261992 1 Li s - 10 0.251602 1 Li s 98 0.243430 6 Li s - 131 -0.180864 7 Li s 73 -0.179870 5 Li s - 33 0.168693 2 H s 53 0.168619 4 H s + 33 0.162232 2 H s 53 0.161892 4 H s + 65 0.153893 5 Li s 123 0.151969 7 Li s + 52 -0.130411 4 H s 32 -0.129709 2 H s + 102 0.124664 6 Li s 126 0.121664 7 Li pz + 66 0.119618 5 Li px 68 -0.118739 5 Li pz - Vector 10 Occ=0.000000D+00 E=-1.161582D-01 - MO Center= -1.2D-03, -5.1D-01, -1.5D-02, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.154325D-01 + MO Center= -3.4D-02, -1.9D+00, -4.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.381180 5 Li s 131 -0.377873 7 Li s - 14 0.366676 1 Li s 69 -0.361496 5 Li s - 127 -0.359795 7 Li s 102 0.350827 6 Li s - 65 -0.345566 5 Li s 123 -0.343703 7 Li s - 10 0.242373 1 Li s 98 0.242529 6 Li s + 14 0.437522 1 Li s 102 0.431776 6 Li s + 73 -0.410334 5 Li s 131 -0.408193 7 Li s + 69 -0.376401 5 Li s 127 -0.374415 7 Li s + 10 0.329098 1 Li s 98 0.323702 6 Li s + 65 -0.321183 5 Li s 123 -0.319335 7 Li s - Vector 11 Occ=0.000000D+00 E=-1.097327D-01 - MO Center= 3.0D-02, 1.5D+00, 5.3D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.105830D-01 + MO Center= 2.8D-02, 1.5D+00, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.726660 5 Li s 131 -0.727705 7 Li s - 69 0.489656 5 Li s 127 -0.490834 7 Li s - 65 0.460629 5 Li s 123 -0.461890 7 Li s - 32 0.183833 2 H s 52 -0.183564 4 H s - 33 0.150662 2 H s 53 -0.151041 4 H s + 73 0.726293 5 Li s 131 -0.728189 7 Li s + 69 0.499216 5 Li s 127 -0.501172 7 Li s + 65 0.461481 5 Li s 123 -0.463198 7 Li s + 32 0.177405 2 H s 52 -0.176920 4 H s + 33 0.149543 2 H s 53 -0.150011 4 H s - Vector 12 Occ=0.000000D+00 E=-8.686977D-02 - MO Center= -2.1D-02, -1.9D-01, -2.0D-02, r^2= 1.3D+01 + Vector 12 Occ=0.000000D+00 E=-8.809162D-02 + MO Center= -1.8D-02, -1.6D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213032 1 Li pz 97 0.211732 6 Li pz - 7 0.210173 1 Li px 95 -0.208663 6 Li px - 13 -0.178103 1 Li pz 101 0.177859 6 Li pz - 11 0.175655 1 Li px 99 -0.175706 6 Li px - 124 0.161808 7 Li px 68 -0.160354 5 Li pz + 9 -0.212867 1 Li pz 97 0.211747 6 Li pz + 7 0.209348 1 Li px 95 -0.208181 6 Li px + 13 -0.174216 1 Li pz 101 0.173726 6 Li pz + 11 0.171364 1 Li px 99 -0.170678 6 Li px + 124 0.164998 7 Li px 66 -0.161505 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.375688D-02 - MO Center= -2.7D-01, -1.2D+00, -2.7D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.423073D-02 + MO Center= -2.5D-01, -1.2D+00, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.765982 1 Li s 102 -1.334192 6 Li s - 10 0.991717 1 Li s 98 -0.925157 6 Li s - 43 -0.842129 3 H s 150 0.777116 8 H s - 42 -0.352643 3 H s 6 0.331266 1 Li s - 149 0.326192 8 H s 94 -0.283977 6 Li s + 14 1.686140 1 Li s 102 -1.287893 6 Li s + 10 1.018853 1 Li s 98 -0.940759 6 Li s + 43 -0.867113 3 H s 150 0.807444 8 H s + 42 -0.350563 3 H s 6 0.337405 1 Li s + 149 0.325755 8 H s 94 -0.295129 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.144247D-02 - MO Center= 2.6D-01, 2.6D-01, 2.5D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.250955D-02 + MO Center= 2.3D-01, 3.0D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.867822 6 Li s 73 -1.653469 5 Li s - 131 -1.651745 7 Li s 14 1.418717 1 Li s - 33 -0.461477 2 H s 53 -0.461804 4 H s - 98 0.452607 6 Li s 150 -0.399967 8 H s - 16 0.289187 1 Li py 104 0.287723 6 Li py + 102 1.862551 6 Li s 73 -1.678644 5 Li s + 131 -1.682644 7 Li s 14 1.483436 1 Li s + 98 0.506091 6 Li s 33 -0.463105 2 H s + 53 -0.463760 4 H s 150 -0.392685 8 H s + 16 0.291809 1 Li py 104 0.291732 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.267054D-02 - MO Center= 9.2D-02, 1.8D+00, 8.9D-03, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.310573D-02 + MO Center= 7.6D-02, 1.7D+00, 2.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.528666 1 Li s 98 0.501234 6 Li s - 71 0.319323 5 Li py 129 0.316224 7 Li py - 53 -0.293849 4 H s 33 -0.290683 2 H s - 6 0.285213 1 Li s 94 0.279983 6 Li s - 127 -0.252376 7 Li s 75 0.235760 5 Li py + 10 0.515016 1 Li s 98 0.489260 6 Li s + 71 0.313494 5 Li py 129 0.311458 7 Li py + 131 0.301971 7 Li s 73 0.297734 5 Li s + 6 0.282593 1 Li s 94 0.277697 6 Li s + 53 -0.274825 4 H s 33 -0.273398 2 H s - Vector 16 Occ=0.000000D+00 E=-6.216125D-02 - MO Center= -5.7D-02, -1.2D+00, 3.0D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.174335D-02 + MO Center= -3.8D-02, -1.0D+00, 1.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.692817 5 Li s 127 -0.685210 7 Li s - 65 0.313420 5 Li s 123 -0.309648 7 Li s - 133 -0.298591 7 Li py 75 0.290841 5 Li py - 128 -0.205780 7 Li px 72 0.204141 5 Li pz - 130 0.204025 7 Li pz 70 -0.196908 5 Li px + 69 0.654976 5 Li s 127 -0.650265 7 Li s + 133 -0.321380 7 Li py 65 0.315684 5 Li s + 75 0.316090 5 Li py 123 -0.313073 7 Li s + 72 0.208170 5 Li pz 128 -0.207676 7 Li px + 130 0.205253 7 Li pz 70 -0.199420 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.049556D-02 - MO Center= -9.8D-02, 1.4D+00, -9.1D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.068002D-02 + MO Center= -5.2D-02, 1.5D+00, -4.6D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.521769 6 Li s 14 11.420673 1 Li s - 15 1.524434 1 Li px 17 1.502536 1 Li pz - 103 1.496952 6 Li px 105 1.469544 6 Li pz - 98 -1.443876 6 Li s 10 1.428045 1 Li s - 132 0.683284 7 Li px 76 0.672658 5 Li pz + 102 -10.743763 6 Li s 14 10.669710 1 Li s + 98 -1.492495 6 Li s 10 1.478824 1 Li s + 15 1.405853 1 Li px 17 1.385984 1 Li pz + 103 1.386059 6 Li px 105 1.362168 6 Li pz + 132 0.662753 7 Li px 74 0.651476 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.923952D-02 - MO Center= 8.1D-02, -1.1D+00, 6.7D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.906758D-02 + MO Center= 5.7D-02, -5.7D-01, 4.8D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.505646 5 Li s 131 2.512326 7 Li s - 102 -1.986355 6 Li s 14 -1.314409 1 Li s - 104 -0.763759 6 Li py 16 -0.687319 1 Li py - 103 0.553628 6 Li px 105 0.540256 6 Li pz - 15 -0.491944 1 Li px 17 -0.488764 1 Li pz + 73 2.111967 5 Li s 131 2.116027 7 Li s + 102 -1.448603 6 Li s 14 -1.051113 1 Li s + 104 -0.641919 6 Li py 16 -0.583040 1 Li py + 103 0.508870 6 Li px 105 0.497223 6 Li pz + 15 -0.478956 1 Li px 17 -0.474571 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.269845D-02 - MO Center= 1.2D-01, -2.9D+00, -2.7D-01, r^2= 6.4D+01 + Vector 19 Occ=0.000000D+00 E=-4.264303D-02 + MO Center= 1.1D-01, 3.9D+00, 5.8D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.129897 1 Li s 73 -9.119897 5 Li s - 102 8.723783 6 Li s 131 -8.579038 7 Li s - 16 2.319372 1 Li py 104 2.308961 6 Li py - 74 1.419062 5 Li px 76 -1.380793 5 Li pz - 134 1.326331 7 Li pz 75 1.317961 5 Li py + 73 7.066155 5 Li s 131 -6.919582 7 Li s + 75 -1.721344 5 Li py 133 1.685665 7 Li py + 134 1.493285 7 Li pz 74 -1.484586 5 Li px + 76 1.437764 5 Li pz 132 -1.401860 7 Li px + 69 0.498631 5 Li s 127 -0.489783 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.263485D-02 - MO Center= -1.2D-01, 3.7D+00, 2.8D-01, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E=-4.222772D-02 + MO Center= -1.1D-01, -3.2D+00, -6.1D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.175647 7 Li s 73 -6.500295 5 Li s - 133 -1.615133 7 Li py 134 -1.605649 7 Li pz - 75 1.534715 5 Li py 132 1.515979 7 Li px - 74 1.467507 5 Li px 76 -1.433197 5 Li pz - 127 0.424188 7 Li s 69 -0.393280 5 Li s + 14 10.208115 1 Li s 131 -10.082767 7 Li s + 73 -9.930570 5 Li s 102 9.854535 6 Li s + 16 2.493959 1 Li py 104 2.505417 6 Li py + 134 1.512874 7 Li pz 74 1.457066 5 Li px + 132 -1.426044 7 Li px 133 1.429642 7 Li py - Vector 21 Occ=0.000000D+00 E=-3.873895D-02 - MO Center= -9.7D-02, -2.0D+00, -1.1D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.877417D-02 + MO Center= -9.5D-02, -2.1D+00, -1.0D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.246669 5 Li s 131 -11.256876 7 Li s - 75 -2.632249 5 Li py 133 2.631355 7 Li py - 17 2.152802 1 Li pz 15 -2.125421 1 Li px - 105 2.091828 6 Li pz 103 -2.074079 6 Li px - 134 0.582052 7 Li pz 74 -0.555329 5 Li px + 73 10.854189 5 Li s 131 -10.860434 7 Li s + 75 -2.466840 5 Li py 133 2.466973 7 Li py + 17 2.107808 1 Li pz 15 -2.069726 1 Li px + 105 2.061928 6 Li pz 103 -2.029524 6 Li px + 134 0.530591 7 Li pz 74 -0.512890 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.752817D-02 - MO Center= 3.2D-02, 7.0D-01, 3.6D-02, r^2= 7.1D+01 + Vector 22 Occ=0.000000D+00 E=-3.752103D-02 + MO Center= 3.7D-02, 8.4D-01, 4.1D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.157820 5 Li pz 132 -1.157710 7 Li px - 74 1.141565 5 Li px 134 -1.142552 7 Li pz - 103 0.281396 6 Li px 105 -0.267717 6 Li pz - 15 -0.226402 1 Li px 17 0.196084 1 Li pz - 13 -0.179503 1 Li pz 11 0.176133 1 Li px + 132 -1.231058 7 Li px 74 1.219581 5 Li px + 76 1.200827 5 Li pz 134 -1.187497 7 Li pz + 13 -0.184701 1 Li pz 105 -0.182430 6 Li pz + 11 0.181376 1 Li px 101 0.176476 6 Li pz + 99 -0.174067 6 Li px 103 0.158837 6 Li px - Vector 23 Occ=0.000000D+00 E=-3.715881D-02 - MO Center= -3.5D-01, 1.0D+00, -3.4D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.719855D-02 + MO Center= -1.7D-01, 9.9D-01, -1.6D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.363095 1 Li s 73 -6.189067 5 Li s - 131 -6.109230 7 Li s 102 4.902445 6 Li s - 75 1.813632 5 Li py 133 1.788471 7 Li py - 15 1.638114 1 Li px 17 1.611958 1 Li pz - 103 -1.159987 6 Li px 105 -1.157671 6 Li pz + 14 6.272428 1 Li s 73 -5.635350 5 Li s + 131 -5.611361 7 Li s 102 4.911936 6 Li s + 75 1.736842 5 Li py 133 1.721156 7 Li py + 15 1.487108 1 Li px 17 1.457478 1 Li pz + 103 -1.224341 6 Li px 105 -1.206123 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.652074D-02 - MO Center= 3.2D-01, -3.1D+00, 3.0D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.636418D-02 + MO Center= 1.4D-01, -3.1D+00, 1.2D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.576198 6 Li s 14 -12.022047 1 Li s - 103 -2.346854 6 Li px 104 2.310326 6 Li py - 105 -2.315957 6 Li pz 15 -2.110535 1 Li px - 17 -2.108395 1 Li pz 16 -1.962541 1 Li py - 73 -0.836360 5 Li s 131 -0.725180 7 Li s + 102 -14.169122 6 Li s 14 13.396172 1 Li s + 103 2.467248 6 Li px 105 2.409472 6 Li pz + 15 2.383093 1 Li px 17 2.355177 1 Li pz + 104 -2.188911 6 Li py 16 1.913336 1 Li py + 98 -0.737260 6 Li s 150 0.696613 8 H s - Vector 25 Occ=0.000000D+00 E=-3.090207D-02 - MO Center= 1.9D-02, -1.2D+00, 1.3D-02, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.068181D-02 + MO Center= -6.6D-03, -1.3D+00, -1.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.464620 6 Li pz 103 -4.381342 6 Li px - 17 -4.341658 1 Li pz 15 4.273715 1 Li px - 132 -2.963472 7 Li px 74 2.924663 5 Li px - 76 2.921572 5 Li pz 134 -2.884859 7 Li pz - 73 0.426430 5 Li s 101 0.319289 6 Li pz + 105 4.460390 6 Li pz 17 -4.402232 1 Li pz + 103 -4.410533 6 Li px 15 4.332815 1 Li px + 74 2.945662 5 Li px 132 -2.906288 7 Li px + 134 -2.881429 7 Li pz 76 2.860157 5 Li pz + 101 0.334022 6 Li pz 13 -0.330029 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.032785D-02 - MO Center= 1.2D-01, 1.6D+00, 4.0D-02, r^2= 6.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.035682D-02 + MO Center= 8.8D-02, 1.5D+00, 2.2D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.567873 1 Li s 131 -14.060256 7 Li s - 73 -13.871920 5 Li s 102 13.686088 6 Li s - 75 3.049378 5 Li py 133 3.024957 7 Li py - 104 2.264965 6 Li py 16 2.041180 1 Li py - 10 -1.035680 1 Li s 98 -1.035402 6 Li s + 14 13.585404 1 Li s 131 -13.278396 7 Li s + 73 -13.094431 5 Li s 102 13.110451 6 Li s + 75 2.862905 5 Li py 133 2.834543 7 Li py + 104 2.076658 6 Li py 16 1.979122 1 Li py + 10 -1.190913 1 Li s 98 -1.176591 6 Li s - Vector 27 Occ=0.000000D+00 E=-2.997815D-02 - MO Center= -1.8D-02, -5.4D-01, -2.1D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.977485D-02 + MO Center= -1.0D-02, -6.1D-01, -1.0D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.498322 6 Li s 14 6.280954 1 Li s - 16 -5.917890 1 Li py 104 5.658270 6 Li py - 103 3.746475 6 Li px 105 3.708663 6 Li pz - 15 3.524941 1 Li px 17 3.436755 1 Li pz - 74 -2.669037 5 Li px 132 -2.667487 7 Li px + 16 6.028887 1 Li py 104 -5.793457 6 Li py + 14 -4.832036 1 Li s 102 4.781468 6 Li s + 103 -3.518456 6 Li px 105 -3.514203 6 Li pz + 15 -3.335843 1 Li px 17 -3.235062 1 Li pz + 132 2.744206 7 Li px 74 2.717217 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.961236D-02 - MO Center= -4.2D-02, 3.0D-01, 5.0D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.924539D-02 + MO Center= -2.1D-02, 3.7D-01, 5.6D-02, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.043727 5 Li s 131 -17.737630 7 Li s - 76 4.120798 5 Li pz 134 4.064360 7 Li pz - 74 -4.042404 5 Li px 132 -4.038698 7 Li px - 133 -1.202574 7 Li py 75 1.097459 5 Li py - 127 0.763674 7 Li s 69 -0.757981 5 Li s + 73 19.074928 5 Li s 131 -18.907583 7 Li s + 76 4.363852 5 Li pz 132 -4.274105 7 Li px + 134 4.279576 7 Li pz 74 -4.219434 5 Li px + 133 -1.055048 7 Li py 75 0.973109 5 Li py + 69 -0.679033 5 Li s 127 0.678015 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.640108D-02 - MO Center= 2.7D-03, 1.4D+00, 2.3D-03, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.670319D-02 + MO Center= 1.8D-02, 1.3D+00, 2.2D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.737967 6 Li s 73 -23.351923 5 Li s - 131 -23.298483 7 Li s 14 21.803525 1 Li s - 75 4.652675 5 Li py 133 4.596959 7 Li py - 104 3.192189 6 Li py 134 3.097524 7 Li pz - 16 3.051910 1 Li py 74 3.018408 5 Li px + 73 -25.539950 5 Li s 131 -25.535568 7 Li s + 102 25.320391 6 Li s 14 24.748538 1 Li s + 75 4.939456 5 Li py 133 4.901606 7 Li py + 104 3.518428 6 Li py 16 3.441875 1 Li py + 134 3.292938 7 Li pz 74 3.221260 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.124354D-02 - MO Center= 3.3D-03, 2.9D-01, 4.2D-03, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.120578D-02 + MO Center= -4.9D-03, 3.9D-01, -4.3D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.133836 1 Li s 102 -101.870615 6 Li s - 15 12.711362 1 Li px 17 12.561470 1 Li pz - 103 12.473113 6 Li px 105 12.254777 6 Li pz - 104 -6.893080 6 Li py 16 6.137338 1 Li py - 74 3.359765 5 Li px 132 3.328868 7 Li px + 14 102.388057 1 Li s 102 -102.441425 6 Li s + 15 12.718655 1 Li px 17 12.543071 1 Li pz + 103 12.500863 6 Li px 105 12.265558 6 Li pz + 104 -6.867300 6 Li py 16 5.960296 1 Li py + 74 3.359882 5 Li px 132 3.367761 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.760014D-02 - MO Center= -9.2D-02, -1.5D+00, -1.1D-02, r^2= 7.0D+01 + Vector 31 Occ=0.000000D+00 E=-1.782951D-02 + MO Center= -3.5D-02, -1.3D+00, -4.2D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.037139 5 Li s 131 -38.582212 7 Li s - 75 -7.629413 5 Li py 133 7.240467 7 Li py - 15 -5.024380 1 Li px 105 4.991120 6 Li pz - 17 4.807031 1 Li pz 103 -4.714251 6 Li px - 74 -3.864705 5 Li px 134 3.723335 7 Li pz + 131 -44.017610 7 Li s 73 43.759463 5 Li s + 75 -7.799188 5 Li py 133 7.794016 7 Li py + 17 5.227332 1 Li pz 105 5.158636 6 Li pz + 15 -5.108800 1 Li px 103 -5.084930 6 Li px + 134 4.497283 7 Li pz 74 -4.364284 5 Li px - Vector 32 Occ=0.000000D+00 E=-1.731719D-02 - MO Center= 3.3D-02, -3.3D+00, -7.3D-02, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-1.745058D-02 + MO Center= -3.6D-02, -3.2D+00, -4.7D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.706877 6 Li s 131 -42.044151 7 Li s - 14 40.080341 1 Li s 73 -39.611497 5 Li s - 104 8.311367 6 Li py 16 7.828677 1 Li py - 133 6.077826 7 Li py 75 5.664075 5 Li py - 103 -4.266261 6 Li px 17 4.217984 1 Li pz + 102 41.087931 6 Li s 14 39.837019 1 Li s + 73 -39.897867 5 Li s 131 -39.810932 7 Li s + 104 8.046814 6 Li py 16 7.656787 1 Li py + 75 5.614334 5 Li py 133 5.556972 7 Li py + 15 4.160530 1 Li px 17 4.112376 1 Li pz - Vector 33 Occ=0.000000D+00 E=-1.217210D-02 - MO Center= -1.8D-02, 3.4D-01, -2.4D-02, r^2= 7.0D+01 + Vector 33 Occ=0.000000D+00 E=-1.138621D-02 + MO Center= -1.6D-02, 2.9D-02, -2.6D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.769966 5 Li s 131 -39.760418 7 Li s - 134 6.853655 7 Li pz 76 6.803753 5 Li pz - 74 -6.731995 5 Li px 132 -6.713025 7 Li px - 75 -3.642124 5 Li py 133 3.568869 7 Li py - 69 2.428626 5 Li s 127 -2.432071 7 Li s + 73 36.007870 5 Li s 131 -35.968517 7 Li s + 134 6.422289 7 Li pz 76 6.360514 5 Li pz + 74 -6.311906 5 Li px 132 -6.268303 7 Li px + 75 -3.141367 5 Li py 133 3.068613 7 Li py + 127 -2.302158 7 Li s 69 2.289707 5 Li s - Vector 34 Occ=0.000000D+00 E=-7.882548D-03 - MO Center= -1.0D-01, -5.1D-01, -1.0D-01, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-7.600608D-03 + MO Center= -1.5D-01, -4.2D-01, -1.6D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.386117 1 Li s 102 -11.159847 6 Li s - 150 -6.552242 8 H s 43 6.378594 3 H s - 10 -4.287304 1 Li s 98 3.722288 6 Li s - 16 2.400930 1 Li py 104 -2.060428 6 Li py - 15 1.540685 1 Li px 17 1.535891 1 Li pz + 14 19.327275 1 Li s 102 -15.269209 6 Li s + 150 -6.755640 8 H s 43 6.551043 3 H s + 10 -4.526644 1 Li s 98 3.498616 6 Li s + 15 2.436250 1 Li px 16 2.413219 1 Li py + 17 2.424132 1 Li pz 73 -2.064959 5 Li s - Vector 35 Occ=0.000000D+00 E=-5.284395D-03 - MO Center= 3.8D-02, 1.6D-01, 3.3D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-6.231734D-03 + MO Center= 1.6D-01, 9.9D-01, 1.4D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -3.703080 6 Li px 105 3.689664 6 Li pz - 15 3.636014 1 Li px 17 -3.611116 1 Li pz - 74 2.946615 5 Li px 132 -2.819533 7 Li px - 134 -2.778088 7 Li pz 76 2.649303 5 Li pz - 99 1.396482 6 Li px 101 -1.349763 6 Li pz + 102 23.567716 6 Li s 73 -22.913441 5 Li s + 131 -22.968527 7 Li s 14 22.508873 1 Li s + 98 -6.990323 6 Li s 10 -6.199592 1 Li s + 69 4.836800 5 Li s 127 4.742163 7 Li s + 104 4.396330 6 Li py 16 3.978566 1 Li py - Vector 36 Occ=0.000000D+00 E=-5.039682D-03 - MO Center= 7.5D-02, 5.0D-01, 7.6D-02, r^2= 5.2D+01 + Vector 36 Occ=0.000000D+00 E=-5.364729D-03 + MO Center= -8.6D-03, 2.1D-01, -5.7D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.673060 1 Li s 73 -20.032644 5 Li s - 131 -20.046747 7 Li s 102 19.481379 6 Li s - 98 -7.177654 6 Li s 10 -6.639121 1 Li s - 69 4.558866 5 Li s 127 4.500385 7 Li s - 33 4.148570 2 H s 53 4.132799 4 H s + 105 3.787413 6 Li pz 103 -3.758809 6 Li px + 17 -3.733417 1 Li pz 15 3.673321 1 Li px + 74 2.915017 5 Li px 132 -2.841304 7 Li px + 134 -2.840397 7 Li pz 76 2.773227 5 Li pz + 101 -1.384440 6 Li pz 99 1.372183 6 Li px - Vector 37 Occ=0.000000D+00 E=-3.639381D-03 - MO Center= 3.1D-02, 2.1D+00, 4.8D-02, r^2= 3.5D+01 + Vector 37 Occ=0.000000D+00 E=-4.673104D-03 + MO Center= 5.1D-02, 2.0D+00, 8.6D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.485345 5 Li s 127 -7.500523 7 Li s - 53 -4.015828 4 H s 33 3.977509 2 H s - 131 3.608706 7 Li s 73 -3.494394 5 Li s - 71 -2.824177 5 Li py 129 2.802467 7 Li py - 130 2.251829 7 Li pz 70 -2.198126 5 Li px + 127 -7.302403 7 Li s 69 7.242176 5 Li s + 53 -3.833126 4 H s 33 3.768796 2 H s + 131 3.186203 7 Li s 73 -2.931688 5 Li s + 71 -2.789111 5 Li py 129 2.774927 7 Li py + 130 2.215045 7 Li pz 70 -2.148518 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.059916D-03 - MO Center= -3.4D-02, -1.4D-02, -2.1D-02, r^2= 4.5D+01 + Vector 38 Occ=0.000000D+00 E=-8.279362D-04 + MO Center= -1.5D-02, -3.1D-01, -6.8D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.898954 7 Li s 69 4.868714 5 Li s - 33 -3.574200 2 H s 53 -3.558417 4 H s - 43 -2.094874 3 H s 14 2.016365 1 Li s - 150 -2.004473 8 H s 130 -1.673816 7 Li pz - 70 -1.631110 5 Li px 72 1.630453 5 Li pz + 127 4.448312 7 Li s 69 4.413057 5 Li s + 33 -4.012417 2 H s 53 -3.996023 4 H s + 43 -2.081365 3 H s 150 -2.049785 8 H s + 130 -1.501398 7 Li pz 11 1.457036 1 Li px + 70 -1.461814 5 Li px 72 1.446932 5 Li pz - Vector 39 Occ=0.000000D+00 E= 7.107187D-04 - MO Center= -5.5D-03, -3.2D-01, -8.0D-03, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 4.988114D-04 + MO Center= -1.2D-02, -3.8D-01, -9.5D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.887636 1 Li s 102 -13.549554 6 Li s - 103 4.056717 6 Li px 16 -3.992041 1 Li py - 105 4.007323 6 Li pz 15 3.945179 1 Li px - 17 3.859576 1 Li pz 104 3.780458 6 Li py - 98 2.338302 6 Li s 10 -2.176444 1 Li s + 14 13.627603 1 Li s 102 -13.584338 6 Li s + 16 -4.186330 1 Li py 103 4.077190 6 Li px + 105 4.046112 6 Li pz 15 3.954644 1 Li px + 104 3.898195 6 Li py 17 3.861366 1 Li pz + 12 2.001029 1 Li py 74 -1.956905 5 Li px - Vector 40 Occ=0.000000D+00 E= 1.386698D-02 - MO Center= 3.1D-02, -2.0D-01, 2.9D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.386758D-02 + MO Center= 1.0D-02, -1.3D-01, 1.0D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.022657 1 Li s 102 -94.260310 6 Li s - 10 17.214576 1 Li s 98 -16.207955 6 Li s - 15 11.884564 1 Li px 17 11.721914 1 Li pz - 103 11.228872 6 Li px 105 11.000843 6 Li pz - 104 -7.269242 6 Li py 16 7.029618 1 Li py + 14 99.236407 1 Li s 102 -97.975447 6 Li s + 10 17.412291 1 Li s 98 -16.950646 6 Li s + 15 11.970893 1 Li px 17 11.821814 1 Li pz + 103 11.578659 6 Li px 105 11.363042 6 Li pz + 104 -7.625422 6 Li py 16 6.929795 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.512145D-02 - MO Center= -4.6D-02, -2.0D+00, -5.8D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.516591D-02 + MO Center= -3.8D-02, -2.0D+00, -4.8D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.266086 6 Li s 73 -22.117755 5 Li s - 131 -22.128847 7 Li s 14 12.022364 1 Li s - 69 -6.662050 5 Li s 127 -6.671035 7 Li s - 98 6.373451 6 Li s 104 4.157071 6 Li py - 75 4.021511 5 Li py 133 3.996230 7 Li py + 102 25.271134 6 Li s 73 -20.349514 5 Li s + 131 -20.367194 7 Li s 14 16.453701 1 Li s + 69 -6.860058 5 Li s 127 -6.868807 7 Li s + 98 5.642805 6 Li s 10 4.027489 1 Li s + 75 3.701764 5 Li py 133 3.683878 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.572999D-02 - MO Center= 3.8D-03, -3.8D-01, 3.0D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.528658D-02 + MO Center= 5.8D-03, -3.6D-01, 4.3D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.974227 6 Li pz 13 -0.965279 1 Li pz - 11 0.951912 1 Li px 99 -0.954802 6 Li px - 105 -0.901310 6 Li pz 17 0.887082 1 Li pz - 103 0.887138 6 Li px 15 -0.861769 1 Li px - 128 0.724883 7 Li px 72 -0.716780 5 Li pz + 101 0.973790 6 Li pz 13 -0.962225 1 Li pz + 99 -0.958833 6 Li px 11 0.946803 1 Li px + 105 -0.913832 6 Li pz 17 0.902794 1 Li pz + 103 0.902066 6 Li px 15 -0.892187 1 Li px + 128 0.722131 7 Li px 72 -0.708568 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.350642D-02 - MO Center= 2.0D-02, 1.2D+00, 9.3D-03, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.275561D-02 + MO Center= 1.4D-02, 1.2D+00, 8.5D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.188802 5 Li s 131 -15.169403 7 Li s - 127 4.821808 7 Li s 33 -4.048075 2 H s - 53 3.560292 4 H s 69 -3.521249 5 Li s - 76 3.402781 5 Li pz 74 -3.344703 5 Li px - 134 3.111635 7 Li pz 132 -3.093513 7 Li px + 73 17.306096 5 Li s 131 -16.837018 7 Li s + 127 3.875478 7 Li s 33 -3.749104 2 H s + 53 3.671534 4 H s 69 -3.678998 5 Li s + 76 3.333098 5 Li pz 74 -3.265794 5 Li px + 134 3.275602 7 Li pz 132 -3.235741 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.356686D-02 - MO Center= 2.8D-03, 7.4D-01, 2.0D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.302928D-02 + MO Center= 1.1D-02, 8.0D-01, 1.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -20.147254 7 Li s 14 19.066293 1 Li s - 102 18.991134 6 Li s 73 -17.461748 5 Li s - 69 -8.313218 5 Li s 127 -7.638411 7 Li s - 98 5.188847 6 Li s 10 5.032997 1 Li s - 104 3.421900 6 Li py 53 3.354549 4 H s + 14 18.366273 1 Li s 131 -18.249490 7 Li s + 102 18.048232 6 Li s 73 -17.792004 5 Li s + 69 -7.447636 5 Li s 127 -7.349452 7 Li s + 98 4.877982 6 Li s 10 4.825713 1 Li s + 104 3.226272 6 Li py 129 3.210387 7 Li py - Vector 45 Occ=0.000000D+00 E= 3.779555D-02 - MO Center= -6.1D-03, -1.1D+00, -1.2D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.762307D-02 + MO Center= -1.3D-02, -1.0D+00, -2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.370767 1 Li s 102 -36.350891 6 Li s - 98 -8.590840 6 Li s 10 8.518858 1 Li s - 15 4.041965 1 Li px 17 3.967723 1 Li pz - 103 3.956718 6 Li px 105 3.866354 6 Li pz - 11 3.051973 1 Li px 13 3.012142 1 Li pz + 14 37.061112 1 Li s 102 -36.965269 6 Li s + 10 8.906781 1 Li s 98 -8.910997 6 Li s + 15 4.062295 1 Li px 17 4.017148 1 Li pz + 103 3.974282 6 Li px 105 3.913429 6 Li pz + 11 3.158596 1 Li px 13 3.123622 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.369262D-02 - MO Center= 1.4D-02, 2.0D-01, 6.8D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.256781D-02 + MO Center= 1.5D-02, 2.8D-01, 4.5D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.848752 5 Li s 131 -27.882381 7 Li s - 33 -6.224094 2 H s 53 6.243638 4 H s - 75 -4.120383 5 Li py 133 4.088574 7 Li py - 134 3.303787 7 Li pz 74 -3.220358 5 Li px - 76 3.125807 5 Li pz 132 -3.091571 7 Li px + 73 26.881747 5 Li s 131 -26.947335 7 Li s + 33 -5.554270 2 H s 53 5.569362 4 H s + 75 -4.075317 5 Li py 133 4.051294 7 Li py + 134 3.079442 7 Li pz 127 -3.035149 7 Li s + 69 3.011893 5 Li s 74 -3.012772 5 Li px - Vector 47 Occ=0.000000D+00 E= 4.588783D-02 - MO Center= 1.3D-02, 9.1D-01, 2.5D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.580995D-02 + MO Center= 7.3D-03, 8.1D-01, 2.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.360245 7 Li s 73 -4.283679 5 Li s - 14 4.197080 1 Li s 43 3.931750 3 H s - 102 3.905614 6 Li s 150 3.760905 8 H s - 98 -2.174939 6 Li s 10 -2.100433 1 Li s - 129 -1.920995 7 Li py 71 -1.909464 5 Li py + 131 -4.756508 7 Li s 73 -4.699116 5 Li s + 14 4.576777 1 Li s 102 4.278590 6 Li s + 43 3.695698 3 H s 150 3.541384 8 H s + 98 -2.746905 6 Li s 10 -2.691030 1 Li s + 129 -1.916076 7 Li py 71 -1.905334 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.352365D-02 - MO Center= 9.6D-03, 2.9D-01, 1.1D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.334692D-02 + MO Center= 1.3D-02, 3.3D-01, 1.5D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.764317 5 Li s 127 10.761535 7 Li s - 102 -7.357122 6 Li s 14 -5.919124 1 Li s - 73 5.328126 5 Li s 131 5.317308 7 Li s - 43 -3.346269 3 H s 150 -3.241339 8 H s - 33 -2.648324 2 H s 53 -2.643737 4 H s + 69 11.466214 5 Li s 127 11.475042 7 Li s + 102 -7.128290 6 Li s 14 -6.169853 1 Li s + 73 5.342629 5 Li s 131 5.322366 7 Li s + 43 -3.826866 3 H s 150 -3.702831 8 H s + 98 -2.705762 6 Li s 33 -2.526946 2 H s - Vector 49 Occ=0.000000D+00 E= 6.626956D-02 - MO Center= -1.5D-01, -2.0D+00, -1.6D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.723076D-02 + MO Center= -9.7D-02, -1.8D+00, -1.0D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.433627 5 Li s 131 -9.478158 7 Li s - 69 -7.826861 5 Li s 127 7.830283 7 Li s - 33 3.203288 2 H s 53 -3.166886 4 H s - 13 -2.547691 1 Li pz 11 2.497925 1 Li px - 101 -2.338852 6 Li pz 99 2.300596 6 Li px + 73 10.898692 5 Li s 131 -10.928358 7 Li s + 69 -8.414822 5 Li s 127 8.430270 7 Li s + 33 3.351260 2 H s 53 -3.346783 4 H s + 13 -2.550962 1 Li pz 11 2.511761 1 Li px + 101 -2.427870 6 Li pz 99 2.394705 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.034152D-02 - MO Center= 1.1D-01, -1.7D-01, 8.9D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.008857D-02 + MO Center= 7.9D-02, -1.6D-01, 2.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.321735 6 Li pz 101 -2.245484 6 Li pz - 103 -2.253791 6 Li px 99 2.178507 6 Li px - 15 2.078816 1 Li px 17 -2.076531 1 Li pz - 11 -1.966366 1 Li px 13 1.950913 1 Li pz - 132 -1.696430 7 Li px 76 1.681941 5 Li pz + 105 2.350689 6 Li pz 101 -2.270228 6 Li pz + 103 -2.227747 6 Li px 15 2.195391 1 Li px + 17 -2.141861 1 Li pz 99 2.122294 6 Li px + 11 -2.088150 1 Li px 13 2.012957 1 Li pz + 76 1.695261 5 Li pz 72 -1.677883 5 Li pz - Vector 51 Occ=0.000000D+00 E= 7.078979D-02 - MO Center= -2.9D-02, -2.1D-01, -1.3D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.069358D-02 + MO Center= -4.4D-02, -1.9D-01, 9.0D-03, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.991250 1 Li s 102 -29.648808 6 Li s - 10 -21.246297 1 Li s 98 21.203968 6 Li s - 11 -3.538789 1 Li px 13 -3.521119 1 Li pz - 100 3.515243 6 Li py 99 -3.489296 6 Li px - 101 -3.392818 6 Li pz 12 -3.317285 1 Li py + 14 30.099917 1 Li s 102 -29.955020 6 Li s + 10 -21.741869 1 Li s 98 21.748724 6 Li s + 13 -3.639026 1 Li pz 11 -3.613804 1 Li px + 99 -3.593898 6 Li px 100 3.541096 6 Li py + 101 -3.449579 6 Li pz 12 -3.291258 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.669211D-02 - MO Center= 4.4D-03, -9.4D-01, -2.5D-03, r^2= 1.9D+01 + Vector 52 Occ=0.000000D+00 E= 7.626499D-02 + MO Center= -4.6D-03, -8.9D-01, -8.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.035392 6 Li s 131 -9.351086 7 Li s - 73 -9.282226 5 Li s 14 8.927120 1 Li s - 33 -7.409826 2 H s 53 -7.421748 4 H s - 127 4.721104 7 Li s 69 4.687467 5 Li s - 98 -2.207228 6 Li s 104 1.882840 6 Li py + 102 8.842122 6 Li s 73 -8.380791 5 Li s + 131 -8.412444 7 Li s 14 8.273929 1 Li s + 33 -7.294099 2 H s 53 -7.290339 4 H s + 69 4.074191 5 Li s 127 4.087863 7 Li s + 67 -1.722669 5 Li py 125 -1.723729 7 Li py - Vector 53 Occ=0.000000D+00 E= 7.902091D-02 - MO Center= -1.6D-02, -2.8D-01, -2.9D-02, r^2= 3.1D+01 + Vector 53 Occ=0.000000D+00 E= 7.823601D-02 + MO Center= -1.1D-02, -2.3D-01, -1.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.995811 6 Li s 73 -20.138732 5 Li s - 131 -19.886198 7 Li s 14 19.192530 1 Li s - 98 -18.334514 6 Li s 69 18.211090 5 Li s - 127 18.159050 7 Li s 10 -16.888859 1 Li s - 43 -6.990480 3 H s 150 -6.928141 8 H s + 102 21.860554 6 Li s 73 -21.463291 5 Li s + 131 -21.445426 7 Li s 14 21.284497 1 Li s + 69 17.917259 5 Li s 127 17.921785 7 Li s + 98 -17.361935 6 Li s 10 -16.826495 1 Li s + 43 -7.113517 3 H s 150 -6.883592 8 H s - Vector 54 Occ=0.000000D+00 E= 8.032242D-02 - MO Center= -7.5D-03, -1.1D+00, -1.5D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.051586D-02 + MO Center= -2.0D-02, -1.1D+00, -2.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.920747 1 Li s 102 -15.377680 6 Li s - 10 -10.534826 1 Li s 98 8.318845 6 Li s - 43 -3.389014 3 H s 15 3.223312 1 Li px - 17 3.136902 1 Li pz 103 3.059842 6 Li px - 105 2.990007 6 Li pz 11 -2.956366 1 Li px + 14 17.336887 1 Li s 102 -16.179902 6 Li s + 10 -9.647150 1 Li s 98 8.692172 6 Li s + 15 3.166262 1 Li px 17 3.154330 1 Li pz + 103 3.115286 6 Li px 105 3.126389 6 Li pz + 11 -2.878947 1 Li px 99 -2.806588 6 Li px - Vector 55 Occ=0.000000D+00 E= 8.127724D-02 - MO Center= -4.5D-03, -2.6D-02, 8.1D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.076980D-02 + MO Center= 8.6D-04, -4.3D-02, -4.1D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.805336 7 Li s 73 15.567316 5 Li s - 33 3.199495 2 H s 53 -3.134236 4 H s - 134 2.574450 7 Li pz 74 -2.523118 5 Li px - 132 -2.481842 7 Li px 76 2.466021 5 Li pz - 127 1.698634 7 Li s 69 -1.445004 5 Li s + 73 14.573975 5 Li s 131 -14.530877 7 Li s + 53 -2.798173 4 H s 33 2.776176 2 H s + 134 2.472701 7 Li pz 76 2.432163 5 Li pz + 74 -2.381909 5 Li px 132 -2.340405 7 Li px + 97 -1.383272 6 Li pz 9 -1.367721 1 Li pz - Vector 56 Occ=0.000000D+00 E= 9.789308D-02 - MO Center= 5.1D-03, 7.7D-01, 8.2D-03, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.506159D-02 + MO Center= 7.6D-03, 6.9D-01, 1.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.303738 5 Li s 131 -14.344237 7 Li s - 69 -7.916185 5 Li s 127 7.913300 7 Li s - 33 -4.649352 2 H s 53 4.671015 4 H s - 71 2.489828 5 Li py 129 -2.472850 7 Li py - 134 2.203830 7 Li pz 74 -2.148768 5 Li px + 73 15.863047 5 Li s 131 -15.913963 7 Li s + 69 -7.555436 5 Li s 127 7.582046 7 Li s + 53 4.715541 4 H s 33 -4.690135 2 H s + 134 2.434788 7 Li pz 71 2.379037 5 Li py + 74 -2.384872 5 Li px 129 -2.367182 7 Li py - Vector 57 Occ=0.000000D+00 E= 1.021268D-01 - MO Center= 2.3D-03, 1.0D+00, 6.2D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.010786D-01 + MO Center= -4.3D-03, 1.0D+00, 2.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.850466 3 H s 150 -9.516532 8 H s - 14 8.838498 1 Li s 102 -8.490250 6 Li s - 149 2.558588 8 H s 42 -2.487077 3 H s - 98 2.226200 6 Li s 10 -1.667951 1 Li s - 15 1.528444 1 Li px 17 1.514151 1 Li pz + 14 11.083276 1 Li s 102 -10.804145 6 Li s + 43 10.055100 3 H s 150 -9.635380 8 H s + 149 2.578870 8 H s 42 -2.515104 3 H s + 98 2.235966 6 Li s 15 1.766702 1 Li px + 17 1.732251 1 Li pz 103 1.702913 6 Li px - Vector 58 Occ=0.000000D+00 E= 1.094890D-01 - MO Center= 2.3D-02, -1.3D-01, 2.8D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.081191D-01 + MO Center= 3.0D-02, -8.5D-02, 3.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.507361 5 Li s 127 10.534473 7 Li s - 14 -8.882354 1 Li s 102 -8.285447 6 Li s - 73 8.240571 5 Li s 131 8.201328 7 Li s - 33 -6.003283 2 H s 53 -5.986445 4 H s - 150 -4.820165 8 H s 43 -4.712950 3 H s + 69 11.297379 5 Li s 127 11.321289 7 Li s + 102 -8.502592 6 Li s 14 -8.401995 1 Li s + 73 8.076012 5 Li s 131 8.068137 7 Li s + 33 -6.196578 2 H s 53 -6.189402 4 H s + 150 -5.300036 8 H s 43 -5.030927 3 H s - Vector 59 Occ=0.000000D+00 E= 1.301050D-01 - MO Center= -1.9D-02, -4.0D-01, -2.1D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.297294D-01 + MO Center= -1.6D-02, -4.0D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.988147 6 Li s 14 45.549428 1 Li s - 10 10.020409 1 Li s 98 -9.947918 6 Li s - 15 5.341831 1 Li px 17 5.268461 1 Li pz - 103 5.272023 6 Li px 105 5.163046 6 Li pz - 104 -3.735676 6 Li py 6 -3.495961 1 Li s + 102 -46.682260 6 Li s 14 46.407619 1 Li s + 10 10.409503 1 Li s 98 -10.374270 6 Li s + 15 5.397119 1 Li px 17 5.331140 1 Li pz + 103 5.305151 6 Li px 105 5.205368 6 Li pz + 104 -3.786500 6 Li py 6 -3.641635 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.447522D-01 - MO Center= 7.3D-03, -2.3D-02, 7.7D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.453355D-01 + MO Center= 4.4D-03, 7.0D-02, 6.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.887554 1 Li s 73 -4.798630 5 Li s - 102 4.750109 6 Li s 131 -4.770296 7 Li s - 65 2.397457 5 Li s 123 2.396589 7 Li s - 96 -2.309839 6 Li py 8 -2.222042 1 Li py - 126 -2.174887 7 Li pz 68 2.154150 5 Li pz + 14 5.155495 1 Li s 73 -4.884074 5 Li s + 131 -4.888745 7 Li s 102 4.660703 6 Li s + 65 2.638781 5 Li s 123 2.644819 7 Li s + 126 -2.377151 7 Li pz 96 -2.356517 6 Li py + 66 -2.331268 5 Li px 68 2.329455 5 Li pz - Vector 61 Occ=0.000000D+00 E= 1.796923D-01 - MO Center= -3.1D-03, -6.5D-01, -6.8D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.808333D-01 + MO Center= -8.0D-03, -7.1D-01, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.381689 6 Li s 73 -8.452260 5 Li s - 131 -8.459829 7 Li s 14 8.081249 1 Li s - 69 -5.203284 5 Li s 127 -5.201193 7 Li s - 98 4.052714 6 Li s 10 3.707180 1 Li s - 100 2.405834 6 Li py 12 2.274437 1 Li py + 102 8.485699 6 Li s 14 8.006779 1 Li s + 73 -7.973805 5 Li s 131 -7.988478 7 Li s + 69 -5.445090 5 Li s 127 -5.450357 7 Li s + 98 4.482311 6 Li s 10 4.301530 1 Li s + 100 2.530624 6 Li py 12 2.416500 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.911068D-01 - MO Center= 7.8D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.907792D-01 + MO Center= 1.0D-02, 5.6D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.836501 5 Li dxy 145 -0.828551 7 Li dyz - 142 -0.813529 7 Li dxy 87 0.796374 5 Li dyz - 88 0.386632 5 Li dzz 141 -0.382857 7 Li dxx - 83 -0.350489 5 Li dxx 146 0.346949 7 Li dzz - 28 -0.303193 1 Li dyz 116 0.300456 6 Li dyz + 84 0.834077 5 Li dxy 145 -0.823406 7 Li dyz + 142 -0.810619 7 Li dxy 87 0.793211 5 Li dyz + 88 0.411912 5 Li dzz 141 -0.408248 7 Li dxx + 83 -0.373730 5 Li dxx 146 0.369853 7 Li dzz + 97 -0.277730 6 Li pz 9 0.273493 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.098307D-01 - MO Center= -2.6D-02, -6.7D-01, -2.9D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.119198D-01 + MO Center= 2.6D-03, 1.5D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.925790 6 Li s 14 3.881422 1 Li s - 42 2.623365 3 H s 149 -2.603313 8 H s - 98 2.485231 6 Li s 10 -2.218275 1 Li s - 43 1.090901 3 H s 150 -1.080152 8 H s - 26 -0.787612 1 Li dxz 114 0.789420 6 Li dxz + 131 -3.463200 7 Li s 73 3.439813 5 Li s + 53 3.038774 4 H s 33 -2.941573 2 H s + 102 2.225798 6 Li s 14 -2.197332 1 Li s + 42 -1.193452 3 H s 149 1.177513 8 H s + 98 -1.079909 6 Li s 10 0.966655 1 Li s - Vector 64 Occ=0.000000D+00 E= 2.126686D-01 - MO Center= -3.6D-03, 3.4D-01, -4.2D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.120329D-01 + MO Center= -3.1D-02, -4.5D-01, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.991210 5 Li s 131 -3.997936 7 Li s - 53 3.618996 4 H s 33 -3.598818 2 H s - 86 -0.853240 5 Li dyy 144 0.855992 7 Li dyy - 65 -0.825167 5 Li s 123 0.823428 7 Li s - 67 0.800423 5 Li py 125 -0.790960 7 Li py + 102 -4.458550 6 Li s 14 4.422584 1 Li s + 42 2.421197 3 H s 149 -2.389680 8 H s + 98 2.186673 6 Li s 10 -1.958786 1 Li s + 73 1.712716 5 Li s 131 -1.685668 7 Li s + 33 -1.560973 2 H s 53 1.385976 4 H s - Vector 65 Occ=0.000000D+00 E= 2.183445D-01 - MO Center= -1.4D-02, -3.6D-01, -1.6D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.172162D-01 + MO Center= -1.1D-02, -3.8D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.641754 1 Li dyz 25 -0.628865 1 Li dxy - 9 -0.600746 1 Li pz 7 0.584950 1 Li px - 97 0.563965 6 Li pz 113 0.556685 6 Li dxy - 116 -0.559027 6 Li dyz 95 -0.549977 6 Li px - 83 -0.502130 5 Li dxx 146 0.503763 7 Li dzz + 28 0.638367 1 Li dyz 9 -0.630093 1 Li pz + 7 0.625419 1 Li px 25 -0.622561 1 Li dxy + 97 0.615211 6 Li pz 95 -0.606022 6 Li px + 116 -0.575983 6 Li dyz 113 0.571340 6 Li dxy + 83 -0.486031 5 Li dxx 146 0.484832 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.323845D-01 - MO Center= 5.0D-03, -5.1D-01, 3.8D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.339008D-01 + MO Center= 1.0D-03, -4.5D-01, -1.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.486458 5 Li s 131 -7.501115 7 Li s - 33 -5.500006 2 H s 53 5.500904 4 H s - 32 -2.021824 2 H s 52 2.012004 4 H s - 69 -1.984946 5 Li s 127 1.981870 7 Li s - 65 -1.640146 5 Li s 123 1.645544 7 Li s + 73 6.717283 5 Li s 131 -6.728002 7 Li s + 33 -4.823835 2 H s 53 4.827030 4 H s + 32 -1.789852 2 H s 52 1.794010 4 H s + 69 -1.698685 5 Li s 127 1.703465 7 Li s + 65 -1.429565 5 Li s 123 1.431453 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.466115D-01 - MO Center= 1.8D-02, -3.6D-01, 1.7D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.432526D-01 + MO Center= 2.5D-02, -2.9D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.535154 6 Li s 10 6.427314 1 Li s - 32 -5.863912 2 H s 52 -5.871094 4 H s - 69 -4.886557 5 Li s 127 -4.886593 7 Li s - 53 -3.129027 4 H s 33 -3.112596 2 H s - 125 -2.509839 7 Li py 67 -2.490164 5 Li py + 10 5.794520 1 Li s 98 5.793035 6 Li s + 32 -5.377842 2 H s 52 -5.371238 4 H s + 69 -4.339833 5 Li s 127 -4.330110 7 Li s + 125 -2.526582 7 Li py 67 -2.510301 5 Li py + 33 -2.338056 2 H s 53 -2.339635 4 H s - Vector 68 Occ=0.000000D+00 E= 2.583447D-01 - MO Center= 3.4D-04, -9.1D-02, -3.2D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.557496D-01 + MO Center= -7.3D-03, -1.1D-01, -6.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.056164 5 Li s 102 8.080314 6 Li s - 131 -8.042575 7 Li s 14 7.925696 1 Li s - 65 3.363513 5 Li s 123 3.361573 7 Li s - 126 -2.800672 7 Li pz 66 -2.747674 5 Li px - 68 2.759725 5 Li pz 124 2.721784 7 Li px + 14 8.292275 1 Li s 73 -8.212228 5 Li s + 131 -8.245282 7 Li s 102 8.004613 6 Li s + 69 4.645969 5 Li s 127 4.655961 7 Li s + 65 3.719565 5 Li s 123 3.730500 7 Li s + 10 -3.478616 1 Li s 98 -3.471321 6 Li s - Vector 69 Occ=0.000000D+00 E= 2.683372D-01 - MO Center= -4.6D-02, -8.9D-01, -5.0D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.679344D-01 + MO Center= -1.6D-02, -8.7D-01, -2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.560264 1 Li s 102 -30.537542 6 Li s - 6 -7.656743 1 Li s 94 7.606791 6 Li s - 7 -6.028824 1 Li px 9 -5.944846 1 Li pz - 95 -5.942702 6 Li px 97 -5.841435 6 Li pz - 15 3.379007 1 Li px 17 3.334927 1 Li pz + 14 31.248595 1 Li s 102 -31.313488 6 Li s + 6 -7.824497 1 Li s 94 7.826863 6 Li s + 7 -6.107247 1 Li px 9 -6.019589 1 Li pz + 95 -6.049388 6 Li px 97 -5.938266 6 Li pz + 15 3.439046 1 Li px 17 3.396910 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.703866D-01 - MO Center= 2.1D-02, 9.3D-02, 1.9D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.707604D-01 + MO Center= -7.0D-03, 9.2D-02, -6.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.784493 5 Li s 127 6.776368 7 Li s - 10 -3.096308 1 Li s 102 -2.918767 6 Li s - 98 -2.802029 6 Li s 33 -2.455423 2 H s - 53 -2.460038 4 H s 43 -2.438101 3 H s - 150 -2.375989 8 H s 32 -1.679750 2 H s + 69 6.538730 5 Li s 127 6.531896 7 Li s + 10 -2.805429 1 Li s 98 -2.673932 6 Li s + 43 -2.455505 3 H s 33 -2.420527 2 H s + 53 -2.419821 4 H s 150 -2.349309 8 H s + 102 -1.980203 6 Li s 14 -1.718031 1 Li s - Vector 71 Occ=0.000000D+00 E= 2.806481D-01 - MO Center= 1.6D-03, 8.0D-01, 8.5D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.763337D-01 + MO Center= 1.2D-02, 8.1D-01, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.511207 5 Li s 131 -5.528931 7 Li s - 69 3.925176 5 Li s 127 -3.941355 7 Li s - 33 -2.087085 2 H s 53 2.092903 4 H s - 72 1.673604 5 Li pz 128 -1.655751 7 Li px - 130 1.616566 7 Li pz 70 -1.586716 5 Li px + 131 -5.504883 7 Li s 73 5.470921 5 Li s + 69 4.190533 5 Li s 127 -4.209552 7 Li s + 33 -1.895001 2 H s 53 1.893532 4 H s + 72 1.709246 5 Li pz 130 1.703638 7 Li pz + 128 -1.688086 7 Li px 70 -1.668449 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.850301D-01 - MO Center= 8.8D-03, -6.5D-01, 5.2D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.840676D-01 + MO Center= -7.1D-03, -6.2D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.051261 6 Li dxx 117 -1.050042 6 Li dzz - 24 1.035614 1 Li dxx 29 -1.034278 1 Li dzz - 70 -0.525663 5 Li px 130 0.513756 7 Li pz - 73 0.487397 5 Li s 131 -0.476086 7 Li s - 88 -0.368640 5 Li dzz 141 0.363709 7 Li dxx + 117 -1.055063 6 Li dzz 24 1.048074 1 Li dxx + 112 1.053183 6 Li dxx 29 -1.047263 1 Li dzz + 70 -0.434143 5 Li px 130 0.433434 7 Li pz + 9 -0.358342 1 Li pz 141 0.356155 7 Li dxx + 88 -0.350959 5 Li dzz 7 0.348916 1 Li px - Vector 73 Occ=0.000000D+00 E= 3.022076D-01 - MO Center= -8.9D-03, 5.2D-01, -7.5D-03, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 3.006541D-01 + MO Center= -5.9D-03, 3.8D-01, -2.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.439369 1 Li s 73 -7.374447 5 Li s - 131 -7.357232 7 Li s 102 5.888077 6 Li s - 65 4.362122 5 Li s 123 4.358070 7 Li s - 96 -3.610164 6 Li py 8 -3.543594 1 Li py - 126 -3.398850 7 Li pz 66 -3.336096 5 Li px + 14 7.997355 1 Li s 73 -7.438178 5 Li s + 131 -7.467092 7 Li s 102 6.509184 6 Li s + 65 4.341468 5 Li s 123 4.351615 7 Li s + 96 -3.703813 6 Li py 8 -3.649548 1 Li py + 126 -3.502080 7 Li pz 66 -3.427981 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.111465D-01 - MO Center= 2.8D-02, 1.3D-01, 2.8D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.102861D-01 + MO Center= 2.0D-02, 1.6D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.885654 6 Li s 14 17.852814 1 Li s - 94 3.811970 6 Li s 6 -3.511192 1 Li s - 95 -3.297447 6 Li px 97 -3.241008 6 Li pz - 7 -3.147643 1 Li px 9 -3.096323 1 Li pz - 114 2.362691 6 Li dxz 26 -2.321164 1 Li dxz + 102 -18.866763 6 Li s 14 18.174692 1 Li s + 94 3.815836 6 Li s 6 -3.580826 1 Li s + 95 -3.281479 6 Li px 97 -3.226496 6 Li pz + 7 -3.176272 1 Li px 9 -3.127827 1 Li pz + 43 -2.353098 3 H s 26 -2.332411 1 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.261115D-01 - MO Center= -2.7D-02, -2.3D-01, -2.8D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.267660D-01 + MO Center= -2.2D-02, -1.8D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.389423 6 Li s 14 14.313620 1 Li s - 98 7.450873 6 Li s 10 -7.243808 1 Li s - 149 -2.827355 8 H s 42 2.697671 3 H s - 6 -2.412424 1 Li s 7 -2.294736 1 Li px - 95 -2.291073 6 Li px 9 -2.272072 1 Li pz + 14 13.989561 1 Li s 102 -14.044249 6 Li s + 98 7.576815 6 Li s 10 -7.423017 1 Li s + 149 -2.908208 8 H s 42 2.778206 3 H s + 6 -2.317846 1 Li s 7 -2.203315 1 Li px + 95 -2.191692 6 Li px 9 -2.168587 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.359542D-01 - MO Center= 3.1D-03, -3.9D-01, -1.3D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 3.315126D-01 + MO Center= 4.2D-05, -2.2D-01, -6.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.657425 5 Li s 131 -9.525710 7 Li s - 97 -2.922887 6 Li pz 52 -2.853251 4 H s - 95 2.866675 6 Li px 7 2.831642 1 Li px - 9 -2.830421 1 Li pz 32 2.794323 2 H s - 68 -2.024310 5 Li pz 126 -2.016176 7 Li pz + 73 11.006155 5 Li s 131 -11.016443 7 Li s + 97 -2.987281 6 Li pz 9 -2.953510 1 Li pz + 95 2.930005 6 Li px 7 2.897360 1 Li px + 67 2.341233 5 Li py 125 -2.325393 7 Li py + 32 2.281792 2 H s 52 -2.283797 4 H s - Vector 77 Occ=0.000000D+00 E= 3.375719D-01 - MO Center= 1.1D-02, 8.3D-02, 2.4D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.404164D-01 + MO Center= 2.1D-02, 3.0D-01, 2.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.756700 5 Li s 127 4.746596 7 Li s - 14 4.613033 1 Li s 131 -4.129394 7 Li s - 43 -3.945464 3 H s 73 -3.866523 5 Li s - 10 -3.795888 1 Li s 150 -3.721002 8 H s - 102 3.565171 6 Li s 98 -3.227745 6 Li s + 127 5.253595 7 Li s 69 5.224045 5 Li s + 43 -4.539884 3 H s 150 -4.314650 8 H s + 10 -3.544762 1 Li s 14 3.118971 1 Li s + 98 -2.897763 6 Li s 131 -2.675224 7 Li s + 73 -2.583400 5 Li s 32 2.502445 2 H s - Vector 78 Occ=0.000000D+00 E= 3.514890D-01 - MO Center= -4.7D-03, 1.0D+00, 2.3D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.542537D-01 + MO Center= 2.3D-03, 7.9D-01, 5.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.820471 5 Li s 131 -7.851239 7 Li s - 32 -5.531595 2 H s 52 5.538918 4 H s - 67 4.011967 5 Li py 125 -4.011545 7 Li py - 65 -3.838665 5 Li s 123 3.841395 7 Li s - 69 -2.471025 5 Li s 127 2.474154 7 Li s + 73 7.269768 5 Li s 131 -7.293757 7 Li s + 32 -5.174550 2 H s 52 5.174828 4 H s + 65 -3.774043 5 Li s 123 3.776528 7 Li s + 67 3.711052 5 Li py 125 -3.714578 7 Li py + 69 -2.844603 5 Li s 127 2.828005 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.644950D-01 - MO Center= -5.3D-02, -4.4D-01, -6.0D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.650610D-01 + MO Center= -9.4D-03, -1.8D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.724032 7 Li s 73 7.660116 5 Li s - 69 -3.655795 5 Li s 127 3.640772 7 Li s - 65 -2.268058 5 Li s 123 2.266030 7 Li s - 68 -1.845435 5 Li pz 124 1.807199 7 Li px - 52 -1.794431 4 H s 32 1.781009 2 H s + 131 -7.319407 7 Li s 73 7.279615 5 Li s + 69 -3.494768 5 Li s 127 3.477911 7 Li s + 65 -1.999324 5 Li s 123 1.994662 7 Li s + 68 -1.755959 5 Li pz 124 1.717107 7 Li px + 126 -1.680641 7 Li pz 66 1.669487 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.703666D-01 - MO Center= 7.8D-03, -3.8D-01, 5.7D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.684073D-01 + MO Center= 1.9D-03, 8.4D-01, 3.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.202644 6 Li s 14 9.567072 1 Li s - 73 -9.559928 5 Li s 131 -9.553015 7 Li s - 67 -3.101501 5 Li py 125 -3.107570 7 Li py - 33 3.077097 2 H s 53 3.070926 4 H s - 42 2.791417 3 H s 98 -2.784479 6 Li s + 14 4.952264 1 Li s 102 4.910100 6 Li s + 73 -4.833538 5 Li s 131 -4.709137 7 Li s + 42 2.405964 3 H s 149 2.411098 8 H s + 67 -1.589147 5 Li py 125 -1.587694 7 Li py + 32 1.465896 2 H s 52 1.467234 4 H s - Vector 81 Occ=0.000000D+00 E= 3.729432D-01 - MO Center= 5.4D-02, -6.3D-01, 4.7D-02, r^2= 1.0D+01 + Vector 81 Occ=0.000000D+00 E= 3.719043D-01 + MO Center= 1.7D-02, -5.9D-01, 7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.239960 6 Li pz 99 1.195960 6 Li px - 13 1.114858 1 Li pz 11 -1.088889 1 Li px - 7 1.073674 1 Li px 9 -1.068655 1 Li pz - 105 1.047764 6 Li pz 73 1.020482 5 Li s - 103 -0.965327 6 Li px 17 -0.900322 1 Li pz + 101 -1.267377 6 Li pz 99 1.210318 6 Li px + 13 1.197159 1 Li pz 7 1.178302 1 Li px + 9 -1.165886 1 Li pz 11 -1.166817 1 Li px + 95 -1.075675 6 Li px 97 1.073868 6 Li pz + 105 1.050399 6 Li pz 17 -0.976340 1 Li pz - Vector 82 Occ=0.000000D+00 E= 3.738207D-01 - MO Center= 1.4D-02, 7.0D-01, 2.0D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.730825D-01 + MO Center= 4.3D-05, -4.8D-01, 5.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.522992 6 Li s 14 5.208786 1 Li s - 73 -5.182016 5 Li s 131 -5.188121 7 Li s - 149 2.299684 8 H s 42 2.265689 3 H s - 32 2.062201 2 H s 52 2.056859 4 H s - 67 -1.379079 5 Li py 125 -1.383344 7 Li py + 102 10.383164 6 Li s 14 10.069316 1 Li s + 73 -9.831355 5 Li s 131 -9.850632 7 Li s + 33 2.933264 2 H s 53 2.927150 4 H s + 67 -2.933964 5 Li py 98 -2.939080 6 Li s + 125 -2.941287 7 Li py 42 2.881677 3 H s - Vector 83 Occ=0.000000D+00 E= 3.873499D-01 - MO Center= -1.1D-02, -2.0D-01, -1.1D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.870859D-01 + MO Center= -1.3D-02, -2.4D-01, -1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.664598 1 Li s 102 -12.587008 6 Li s - 10 2.554130 1 Li s 98 -2.385724 6 Li s - 15 1.984215 1 Li px 103 1.981719 6 Li px - 17 1.941222 1 Li pz 105 1.942727 6 Li pz - 12 1.732556 1 Li py 100 -1.697464 6 Li py + 14 13.121514 1 Li s 102 -13.095877 6 Li s + 15 2.062471 1 Li px 103 2.062448 6 Li px + 105 2.039474 6 Li pz 17 2.029240 1 Li pz + 10 1.888510 1 Li s 98 -1.787604 6 Li s + 12 1.770066 1 Li py 100 -1.742097 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.968091D-01 - MO Center= -9.9D-03, -4.6D-01, -1.6D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.975500D-01 + MO Center= -1.4D-02, -5.5D-01, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.488685 2 H s 53 3.504582 4 H s - 6 2.371602 1 Li s 94 2.273802 6 Li s - 102 -2.171277 6 Li s 14 -1.585991 1 Li s - 73 1.556462 5 Li s 131 1.556823 7 Li s - 42 1.505990 3 H s 69 -1.452917 5 Li s + 33 3.651995 2 H s 53 3.661582 4 H s + 6 2.422188 1 Li s 94 2.257736 6 Li s + 69 -1.805962 5 Li s 127 -1.805669 7 Li s + 42 1.740905 3 H s 102 -1.734850 6 Li s + 10 1.500518 1 Li s 52 -1.492079 4 H s - Vector 85 Occ=0.000000D+00 E= 4.017320D-01 - MO Center= -1.9D-02, -1.2D+00, -2.4D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.015914D-01 + MO Center= -1.6D-02, -1.1D+00, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.909300 6 Li s 10 9.823018 1 Li s - 8 2.605329 1 Li py 11 2.601426 1 Li px - 13 2.564811 1 Li pz 99 2.564595 6 Li px - 96 -2.542814 6 Li py 101 2.526119 6 Li pz - 94 -2.182091 6 Li s 149 -2.007019 8 H s + 98 -10.143762 6 Li s 10 10.023772 1 Li s + 11 2.628782 1 Li px 8 2.614928 1 Li py + 13 2.587837 1 Li pz 99 2.581889 6 Li px + 96 -2.555556 6 Li py 101 2.534953 6 Li pz + 94 -2.183803 6 Li s 6 1.962819 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.087169D-01 - MO Center= -1.9D-02, -2.1D-01, -1.4D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.038094D-01 + MO Center= -1.1D-02, -4.1D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.301670 2 H s 52 -6.314400 4 H s - 9 -2.254988 1 Li pz 7 2.230248 1 Li px - 97 -2.231876 6 Li pz 95 2.197853 6 Li px - 33 -2.108555 2 H s 53 2.083466 4 H s - 73 1.334034 5 Li s 131 -1.332299 7 Li s + 32 7.301903 2 H s 52 -7.322250 4 H s + 9 -2.398137 1 Li pz 97 -2.388305 6 Li pz + 7 2.363434 1 Li px 95 2.341966 6 Li px + 73 1.868150 5 Li s 131 -1.874045 7 Li s + 33 -1.651753 2 H s 53 1.652792 4 H s - Vector 87 Occ=0.000000D+00 E= 4.211134D-01 - MO Center= 1.2D-02, 6.2D-01, 1.3D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.193068D-01 + MO Center= 8.9D-03, 6.0D-01, -1.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.709009 5 Li px 124 -1.681213 7 Li px - 126 -1.685209 7 Li pz 68 1.661075 5 Li pz - 28 -1.193861 1 Li dyz 25 1.171321 1 Li dxy - 116 1.149971 6 Li dyz 113 -1.129743 6 Li dxy - 9 -1.097374 1 Li pz 7 1.083368 1 Li px + 66 1.739362 5 Li px 124 -1.743626 7 Li px + 68 1.724967 5 Li pz 126 -1.700317 7 Li pz + 28 -1.275214 1 Li dyz 25 1.255004 1 Li dxy + 116 1.206609 6 Li dyz 113 -1.189710 6 Li dxy + 97 1.181577 6 Li pz 9 -1.174971 1 Li pz - Vector 88 Occ=0.000000D+00 E= 4.272910D-01 - MO Center= -1.9D-02, -3.5D-01, -1.2D-02, r^2= 9.0D+00 + Vector 88 Occ=0.000000D+00 E= 4.217779D-01 + MO Center= 6.3D-04, -1.9D-01, -8.4D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.176230 2 H s 52 -4.168738 4 H s - 73 -3.595976 5 Li s 131 3.564261 7 Li s - 53 -3.466034 4 H s 33 3.446450 2 H s - 67 -2.154881 5 Li py 125 2.158120 7 Li py - 86 1.706345 5 Li dyy 144 -1.713482 7 Li dyy + 33 3.436475 2 H s 53 -3.439743 4 H s + 32 2.764271 2 H s 52 -2.762570 4 H s + 73 -2.326355 5 Li s 131 2.324930 7 Li s + 67 -2.258997 5 Li py 125 2.254723 7 Li py + 86 1.902870 5 Li dyy 144 -1.896626 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.310119D-01 - MO Center= 3.1D-02, -8.5D-03, 2.9D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.306868D-01 + MO Center= 2.5D-01, 3.3D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.958242 8 H s 42 -3.658943 3 H s - 14 3.615761 1 Li s 102 -3.290605 6 Li s - 66 -1.759093 5 Li px 126 -1.738561 7 Li pz - 124 -1.704316 7 Li px 68 -1.686081 5 Li pz - 98 -1.589776 6 Li s 27 -1.275171 1 Li dyy + 69 10.519854 5 Li s 127 10.533103 7 Li s + 98 -6.899224 6 Li s 10 -6.201980 1 Li s + 150 -5.428894 8 H s 43 -5.135032 3 H s + 14 3.371604 1 Li s 149 2.609898 8 H s + 72 2.356500 5 Li pz 128 2.337905 7 Li px - Vector 90 Occ=0.000000D+00 E= 4.332707D-01 - MO Center= -8.3D-03, 4.2D-01, -9.4D-03, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.312394D-01 + MO Center= -2.4D-01, 4.4D-02, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.158567 5 Li s 127 11.161743 7 Li s - 10 -7.029018 1 Li s 98 -6.981047 6 Li s - 43 -5.539661 3 H s 150 -5.306703 8 H s - 130 -2.350067 7 Li pz 70 -2.300681 5 Li px - 72 2.279371 5 Li pz 128 2.241604 7 Li px + 42 4.093169 3 H s 102 3.613063 6 Li s + 69 3.511725 5 Li s 127 3.517431 7 Li s + 149 -3.375430 8 H s 10 -3.340622 1 Li s + 43 -2.450375 3 H s 14 -2.378103 1 Li s + 124 2.000879 7 Li px 68 1.969110 5 Li pz - Vector 91 Occ=0.000000D+00 E= 4.485253D-01 - MO Center= -3.1D-02, -6.9D-01, -3.6D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.507999D-01 + MO Center= -2.7D-02, -6.4D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.255268 1 Li pz 97 3.265820 6 Li pz - 7 3.189400 1 Li px 95 -3.201307 6 Li px - 116 2.128150 6 Li dyz 113 -2.081184 6 Li dxy - 25 2.048206 1 Li dxy 28 -2.055005 1 Li dyz - 84 -1.646090 5 Li dxy 142 1.653757 7 Li dxy + 9 -3.318294 1 Li pz 7 3.276110 1 Li px + 97 3.289584 6 Li pz 95 -3.244836 6 Li px + 116 2.154769 6 Li dyz 113 -2.103396 6 Li dxy + 28 -2.071397 1 Li dyz 25 2.047806 1 Li dxy + 142 1.670217 7 Li dxy 84 -1.648008 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.546762D-01 - MO Center= -1.8D-02, -2.4D-01, -2.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.550977D-01 + MO Center= -4.3D-03, -9.0D-02, -7.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.669444 3 H s 149 2.453214 8 H s - 10 -2.063782 1 Li s 69 2.050606 5 Li s - 127 2.047685 7 Li s 8 1.997144 1 Li py - 126 1.989361 7 Li pz 68 -1.961325 5 Li pz - 98 -1.968754 6 Li s 66 1.921207 5 Li px + 42 3.139323 3 H s 149 2.932590 8 H s + 69 2.497112 5 Li s 127 2.490259 7 Li s + 10 -2.281108 1 Li s 98 -2.264612 6 Li s + 66 2.050794 5 Li px 68 -2.057660 5 Li pz + 124 -2.051838 7 Li px 126 2.049501 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.674455D-01 - MO Center= 1.8D-02, -2.4D-01, 2.0D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.670583D-01 + MO Center= 5.9D-03, -3.3D-01, 7.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.479440 5 Li s 131 -4.480100 7 Li s - 32 3.603281 2 H s 52 -3.603446 4 H s - 67 -3.441791 5 Li py 125 3.426821 7 Li py - 127 2.926951 7 Li s 69 -2.905078 5 Li s - 86 2.495688 5 Li dyy 144 -2.487309 7 Li dyy + 73 4.671869 5 Li s 131 -4.684996 7 Li s + 67 -3.102377 5 Li py 125 3.087537 7 Li py + 127 2.845610 7 Li s 69 -2.826852 5 Li s + 32 2.445150 2 H s 52 -2.445021 4 H s + 86 2.225788 5 Li dyy 144 -2.218584 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.795016D-01 - MO Center= -3.6D-02, -6.6D-01, -3.7D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.750614D-01 + MO Center= -2.4D-02, -5.8D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.775565 2 H s 52 4.781049 4 H s - 33 -3.687395 2 H s 53 -3.680278 4 H s - 10 3.312034 1 Li s 98 3.100371 6 Li s - 42 2.599959 3 H s 149 2.459716 8 H s - 102 -2.348540 6 Li s 14 -2.180592 1 Li s + 32 4.418047 2 H s 52 4.419426 4 H s + 33 -3.901555 2 H s 53 -3.892353 4 H s + 10 3.009976 1 Li s 42 2.882830 3 H s + 98 2.870880 6 Li s 149 2.753571 8 H s + 102 -2.730419 6 Li s 14 -2.596613 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.876220D-01 - MO Center= 8.5D-03, -1.8D-01, 7.2D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.835088D-01 + MO Center= -4.2D-03, -9.6D-02, -4.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.231700 6 Li py 8 4.107355 1 Li py - 14 -3.399413 1 Li s 102 3.349104 6 Li s - 43 3.232884 3 H s 150 -2.995039 8 H s - 115 -2.485794 6 Li dyy 114 2.464043 6 Li dxz - 26 -2.273381 1 Li dxz 27 2.253560 1 Li dyy + 8 4.059304 1 Li py 96 -4.050115 6 Li py + 43 3.498788 3 H s 14 -3.361220 1 Li s + 102 3.305248 6 Li s 150 -3.304789 8 H s + 115 -2.430516 6 Li dyy 114 2.321490 6 Li dxz + 27 2.281960 1 Li dyy 98 2.180156 6 Li s - Vector 96 Occ=0.000000D+00 E= 5.377734D-01 - MO Center= 1.2D-01, 3.6D-01, 1.2D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 5.381795D-01 + MO Center= 2.0D-01, 3.0D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.874392 6 Li s 73 -4.846198 5 Li s - 131 -4.844882 7 Li s 14 3.803936 1 Li s - 67 -3.700031 5 Li py 125 -3.669714 7 Li py - 96 -3.649321 6 Li py 8 -3.338134 1 Li py - 126 -3.160904 7 Li pz 66 -3.098228 5 Li px + 102 5.993416 6 Li s 73 -4.714608 5 Li s + 131 -4.713335 7 Li s 96 -3.530377 6 Li py + 8 -3.454211 1 Li py 14 3.414910 1 Li s + 67 -3.410409 5 Li py 125 -3.380840 7 Li py + 95 3.359204 6 Li px 126 -3.346218 7 Li pz + + Vector 97 Occ=0.000000D+00 E= 5.393159D-01 + MO Center= -1.8D-01, 3.3D-01, -1.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 4.620588 8 H s 6 4.538392 1 Li s + 7 4.456126 1 Li px 9 4.395390 1 Li pz + 14 -4.372028 1 Li s 43 4.365527 3 H s + 42 -4.068713 3 H s 94 -3.521767 6 Li s + 95 2.946898 6 Li px 26 2.908895 1 Li dxz + + Vector 98 Occ=0.000000D+00 E= 6.025580D-01 + MO Center= -6.5D-03, -2.4D-01, -7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.414089 1 Li s 102 -22.102887 6 Li s + 7 -5.770539 1 Li px 9 -5.690511 1 Li pz + 95 -5.590558 6 Li px 97 -5.485896 6 Li pz + 6 -4.961272 1 Li s 94 4.929050 6 Li s + 98 -3.178395 6 Li s 10 3.149889 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.398435D-01 + MO Center= 6.0D-03, 4.2D-01, 8.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -11.409468 7 Li s 73 11.333119 5 Li s + 126 -3.965458 7 Li pz 66 3.862689 5 Li px + 68 -3.786720 5 Li pz 124 3.761010 7 Li px + 67 3.605370 5 Li py 125 -3.578548 7 Li py + 143 -2.698140 7 Li dxz 85 2.670136 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.584055D-01 + MO Center= 5.3D-03, 7.1D-02, 4.9D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.014593 6 Li s 14 7.751151 1 Li s + 73 -7.730190 5 Li s 131 -7.659111 7 Li s + 65 4.233721 5 Li s 123 4.242263 7 Li s + 96 -3.422919 6 Li py 8 -3.264578 1 Li py + 42 -2.901417 3 H s 68 2.882451 5 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.177493D-01 + MO Center= 2.8D-02, 9.3D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.650607 2 H s 52 -3.660354 4 H s + 67 -2.379138 5 Li py 125 2.368454 7 Li py + 73 -1.892970 5 Li s 131 1.889353 7 Li s + 86 1.676025 5 Li dyy 144 -1.662620 7 Li dyy + 145 -1.478515 7 Li dyz 84 1.447191 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.495569D-01 + MO Center= 2.6D-02, 6.5D-02, -2.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.035170 1 Li s 94 3.026830 6 Li s + 42 2.735414 3 H s 149 2.625758 8 H s + 69 -2.276349 5 Li s 127 -2.156601 7 Li s + 102 2.115906 6 Li s 32 -1.851364 2 H s + 68 -1.782350 5 Li pz 66 1.755357 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.508401D-01 + MO Center= -5.3D-02, -7.1D-01, -6.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -2.944238 4 H s 32 2.715210 2 H s + 127 -1.051400 7 Li s 7 0.838592 1 Li px + 9 -0.832218 1 Li pz 29 -0.832781 1 Li dzz + 97 -0.788254 6 Li pz 112 -0.786851 6 Li dxx + 65 -0.776946 5 Li s 95 0.765477 6 Li px + + Vector 104 Occ=0.000000D+00 E= 8.568435D-01 + MO Center= -9.6D-03, -2.4D-01, 2.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.121515 6 Li pz 95 -1.104457 6 Li px + 9 -1.028739 1 Li pz 7 1.012781 1 Li px + 117 -0.867476 6 Li dzz 112 0.855473 6 Li dxx + 24 0.836473 1 Li dxx 29 -0.838983 1 Li dzz + 116 0.683219 6 Li dyz 113 -0.658967 6 Li dxy + + Vector 105 Occ=0.000000D+00 E= 8.611523D-01 + MO Center= 6.9D-03, -7.0D-01, -3.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.569203 6 Li s 10 2.487425 1 Li s + 6 -1.507868 1 Li s 94 1.493608 6 Li s + 102 1.500158 6 Li s 14 -1.469761 1 Li s + 43 -1.401715 3 H s 150 1.385423 8 H s + 115 -1.117619 6 Li dyy 27 1.071475 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.124249D-01 + MO Center= 1.1D-02, 5.9D-01, 1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.663980 1 Li dxx 29 -0.665810 1 Li dzz + 9 -0.644911 1 Li pz 49 0.645465 3 H pz + 112 0.639891 6 Li dxx 117 -0.639424 6 Li dzz + 156 -0.642045 8 H pz 7 0.635059 1 Li px + 47 -0.634993 3 H px 154 0.630888 8 H px + + Vector 107 Occ=0.000000D+00 E= 9.550700D-01 + MO Center= 1.9D-02, 9.1D-01, 2.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.773304 6 Li s 73 -2.629337 5 Li s + 131 -2.631776 7 Li s 14 2.544637 1 Li s + 43 -1.832465 3 H s 150 -1.755744 8 H s + 69 1.182288 5 Li s 127 1.186008 7 Li s + 33 1.070945 2 H s 53 1.049334 4 H s + + Vector 108 Occ=0.000000D+00 E= 9.656344D-01 + MO Center= -2.4D-03, -2.1D-01, -9.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.251033 2 H s 52 -4.259186 4 H s + 65 1.955311 5 Li s 123 -1.943365 7 Li s + 33 -1.672856 2 H s 53 1.673534 4 H s + 67 -1.239769 5 Li py 85 -1.213884 5 Li dxz + 125 1.216988 7 Li py 143 1.209785 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.788596D-01 + MO Center= -1.1D-02, -4.7D-01, -1.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.409987 1 Li s 94 2.360263 6 Li s + 69 -2.258350 5 Li s 127 -2.261388 7 Li s + 53 1.361826 4 H s 33 1.344319 2 H s + 123 -0.969219 7 Li s 65 -0.953201 5 Li s + 115 -0.940406 6 Li dyy 27 -0.918941 1 Li dyy + + Vector 110 Occ=0.000000D+00 E= 1.019694D+00 + MO Center= 2.4D-02, 1.1D+00, 2.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.748367 1 Li s 102 -13.805310 6 Li s + 42 3.105194 3 H s 149 -3.015080 8 H s + 7 -2.220546 1 Li px 9 -2.193107 1 Li pz + 95 -2.153544 6 Li px 97 -2.108982 6 Li pz + 96 1.923654 6 Li py 8 -1.701293 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.082298D+00 + MO Center= 3.3D-03, 5.6D-02, 4.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.388568 5 Li s 123 4.389150 7 Li s + 32 -3.932814 2 H s 52 -3.929449 4 H s + 69 -1.961332 5 Li s 127 -1.966938 7 Li s + 149 -1.874309 8 H s 42 -1.844125 3 H s + 10 1.743586 1 Li s 98 1.734875 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.092985D+00 + MO Center= -1.4D-02, -8.2D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.223578 6 Li dxz 20 1.208914 1 Li dxz + 32 -1.063974 2 H s 52 -1.064684 4 H s + 69 -1.022723 5 Li s 127 -1.024152 7 Li s + 14 1.000416 1 Li s 26 -0.957480 1 Li dxz + 114 -0.938903 6 Li dxz 73 -0.848022 5 Li s + + Vector 113 Occ=0.000000D+00 E= 1.149570D+00 + MO Center= -9.8D-05, 2.7D-01, 6.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.438128 6 Li s 14 7.366700 1 Li s + 6 2.857804 1 Li s 94 -2.681266 6 Li s + 10 2.084662 1 Li s 41 2.063491 3 H s + 148 -2.053760 8 H s 98 -1.937769 6 Li s + 27 -1.373103 1 Li dyy 115 1.339023 6 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.158948D+00 + MO Center= -3.9D-04, -4.9D-01, -1.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.716016 1 Li dyz 19 0.700436 1 Li dxy + 110 0.698714 6 Li dyz 107 -0.690804 6 Li dxy + 136 -0.541660 7 Li dxy 81 0.537382 5 Li dyz + 78 0.531478 5 Li dxy 139 -0.514315 7 Li dyz + 28 0.506147 1 Li dyz 116 -0.507787 6 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.167983D+00 + MO Center= 2.4D-02, -8.6D-03, 1.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.003455 6 Li s 6 3.868037 1 Li s + 14 -3.418446 1 Li s 73 3.044867 5 Li s + 131 3.017579 7 Li s 98 2.754267 6 Li s + 102 -2.680685 6 Li s 10 2.502067 1 Li s + 65 -1.935649 5 Li s 123 -1.877930 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.177255D+00 + MO Center= -1.8D-02, 3.3D-02, -1.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -4.888142 7 Li s 65 4.856216 5 Li s + 127 -2.471006 7 Li s 69 2.448449 5 Li s + 131 2.234794 7 Li s 73 -2.192009 5 Li s + 88 -1.370841 5 Li dzz 141 1.374574 7 Li dxx + 83 -1.346192 5 Li dxx 146 1.346499 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.178479D+00 + MO Center= -6.6D-03, 6.4D-01, -6.9D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.491520 6 Li s 14 -3.037912 1 Li s + 10 -1.978964 1 Li s 98 1.745744 6 Li s + 148 -1.645974 8 H s 41 1.623496 3 H s + 150 -1.222699 8 H s 43 1.196976 3 H s + 27 0.739202 1 Li dyy 47 0.740492 3 H px + + Vector 118 Occ=0.000000D+00 E= 1.213756D+00 + MO Center= 2.2D-05, 2.9D-01, 8.2D-04, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.657242 4 H s 33 1.646723 2 H s + 68 -1.323076 5 Li pz 126 -1.323335 7 Li pz + 131 -1.316029 7 Li s 73 1.308177 5 Li s + 124 1.308212 7 Li px 66 1.294636 5 Li px + 143 -1.182453 7 Li dxz 85 1.171112 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.215525D+00 + MO Center= 7.9D-03, -1.9D-01, 9.3D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.078082 6 Li dyz 113 -1.053638 6 Li dxy + 9 -1.036785 1 Li pz 7 1.029385 1 Li px + 25 1.019803 1 Li dxy 28 -1.024454 1 Li dyz + 97 1.023210 6 Li pz 95 -1.000970 6 Li px + 142 0.851265 7 Li dxy 84 -0.841415 5 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.241375D+00 + MO Center= -1.1D-02, -9.6D-01, -1.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -5.908984 6 Li s 14 5.822610 1 Li s + 94 3.881337 6 Li s 6 -3.836125 1 Li s + 98 3.119096 6 Li s 10 -3.090708 1 Li s + 96 1.663177 6 Li py 7 -1.579217 1 Li px + 9 -1.563154 1 Li pz 95 -1.542648 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.251207D+00 + MO Center= 1.4D-02, 7.1D-01, 1.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.621636 5 Li s 127 5.625217 7 Li s + 98 -3.227332 6 Li s 43 -3.210261 3 H s + 123 3.207608 7 Li s 10 -3.189364 1 Li s + 65 3.204297 5 Li s 150 -3.109406 8 H s + 14 2.142364 1 Li s 32 2.101357 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.299308D+00 + MO Center= -3.8D-02, -4.0D-01, -3.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.675636 2 H s 53 2.673358 4 H s + 32 -1.993890 2 H s 52 -1.994062 4 H s + 14 1.566886 1 Li s 131 -1.532837 7 Li s + 73 -1.524763 5 Li s 102 1.481954 6 Li s + 10 -1.029941 1 Li s 98 -1.024786 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.309528D+00 + MO Center= 1.2D-02, -4.4D-01, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.038435 1 Li s 102 -3.967218 6 Li s + 94 1.790781 6 Li s 6 -1.662497 1 Li s + 96 1.132044 6 Li py 8 -1.039333 1 Li py + 95 -0.741569 6 Li px 7 -0.735780 1 Li px + 9 -0.733761 1 Li pz 10 -0.725878 1 Li s + + Vector 124 Occ=0.000000D+00 E= 1.318524D+00 + MO Center= 8.6D-02, 2.5D-01, 7.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.554483 8 H pz 154 0.543180 8 H px + 77 0.529573 5 Li dxx 140 -0.518315 7 Li dzz + 82 -0.505953 5 Li dzz 135 0.498056 7 Li dxx + 18 0.415684 1 Li dxx 111 -0.414687 6 Li dzz + 106 0.408046 6 Li dxx 23 -0.405593 1 Li dzz + + Vector 125 Occ=0.000000D+00 E= 1.321515D+00 + MO Center= -7.1D-02, 1.2D-01, -7.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.223414 5 Li s 123 -1.222570 7 Li s + 69 -0.864101 5 Li s 127 0.865490 7 Li s + 79 -0.855294 5 Li dxz 137 0.845081 7 Li dxz + 33 -0.757555 2 H s 53 0.752165 4 H s + 22 -0.616972 1 Li dyz 19 0.607753 1 Li dxy + + Vector 126 Occ=0.000000D+00 E= 1.359653D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.581011 1 Li s 94 -6.590276 6 Li s + 115 2.317608 6 Li dyy 27 -2.288626 1 Li dyy + 98 -1.823323 6 Li s 10 1.804637 1 Li s + 114 -1.617695 6 Li dxz 26 1.574013 1 Li dxz + 29 -1.425558 1 Li dzz 24 -1.398962 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.369003D+00 + MO Center= -4.5D-03, -1.1D-02, 4.8D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.396216 1 Li s 14 -1.374797 1 Li s + 131 1.273733 7 Li s 65 -1.260028 5 Li s + 73 1.264247 5 Li s 123 -1.259394 7 Li s + 94 1.217549 6 Li s 102 -1.215670 6 Li s + 32 -0.922879 2 H s 52 -0.925629 4 H s + + Vector 128 Occ=0.000000D+00 E= 1.372749D+00 + MO Center= 9.4D-03, -5.2D-02, 9.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.501832 6 Li dzz 78 0.498421 5 Li dxy + 139 -0.498568 7 Li dyz 23 -0.494541 1 Li dzz + 106 0.496014 6 Li dxx 18 0.490416 1 Li dxx + 136 -0.467987 7 Li dxy 81 0.462736 5 Li dyz + 49 -0.447208 3 H pz 47 0.443095 3 H px + + Vector 129 Occ=0.000000D+00 E= 1.452225D+00 + MO Center= -3.4D-03, -6.8D-01, -3.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.406007 7 Li s 73 4.204183 5 Li s + 123 -2.861881 7 Li s 65 2.599413 5 Li s + 144 1.538730 7 Li dyy 146 1.485483 7 Li dzz + 141 1.446226 7 Li dxx 33 -1.417283 2 H s + 53 1.417878 4 H s 86 -1.414964 5 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.453541D+00 + MO Center= -2.6D-02, -3.0D-01, 1.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.065232 6 Li s 6 3.039567 1 Li s + 65 2.364678 5 Li s 69 -2.219109 5 Li s + 127 -2.134782 7 Li s 123 2.029534 7 Li s + 73 1.916513 5 Li s 98 1.801854 6 Li s + 10 1.769110 1 Li s 14 -1.705376 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.484343D+00 + MO Center= 4.1D-03, 4.4D-01, 1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.971945 5 Li s 131 -0.965418 7 Li s + 139 -0.782361 7 Li dyz 78 0.756821 5 Li dxy + 81 -0.730713 5 Li dyz 136 0.730644 7 Li dxy + 80 0.629944 5 Li dyy 138 -0.626279 7 Li dyy + 38 0.567034 2 H py 58 -0.566941 4 H py + + Vector 132 Occ=0.000000D+00 E= 1.551966D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.894400 3 H s 148 -5.898438 8 H s + 47 2.731114 3 H px 154 2.742477 8 H px + 49 2.685750 3 H pz 156 2.697840 8 H pz + 43 -2.285367 3 H s 150 2.214361 8 H s + 149 -1.784484 8 H s 42 1.744367 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.592915D+00 + MO Center= -4.6D-03, 1.4D-01, -6.3D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.145327 5 Li s 123 13.127611 7 Li s + 6 11.272890 1 Li s 94 11.121856 6 Li s + 86 -4.833831 5 Li dyy 144 -4.827322 7 Li dyy + 88 -4.619077 5 Li dzz 83 -4.592950 5 Li dxx + 141 -4.603442 7 Li dxx 146 -4.597310 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.644996D+00 + MO Center= 1.5D-02, 8.1D-01, 1.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.743532 5 Li s 123 -16.721184 7 Li s + 86 -6.612434 5 Li dyy 144 6.594709 7 Li dyy + 83 -6.308671 5 Li dxx 88 -6.289327 5 Li dzz + 146 6.317455 7 Li dzz 141 6.269254 7 Li dxx + 61 -3.120057 5 Li s 119 3.115284 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.695778D+00 + MO Center= -1.9D-02, -5.1D-01, -1.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.156836 1 Li s 94 14.049266 6 Li s + 123 -8.983062 7 Li s 65 -8.921708 5 Li s + 27 -5.741206 1 Li dyy 115 -5.769138 6 Li dyy + 24 -5.513060 1 Li dxx 29 -5.517644 1 Li dzz + 112 -5.430315 6 Li dxx 117 -5.427076 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.726682D+00 + MO Center= -1.2D-02, -1.1D+00, -1.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.691638 1 Li s 102 -14.732942 6 Li s + 94 -13.923971 6 Li s 6 13.753022 1 Li s + 112 6.551144 6 Li dxx 24 -6.504357 1 Li dxx + 117 6.524231 6 Li dzz 29 -6.482747 1 Li dzz + 115 6.024550 6 Li dyy 27 -5.911618 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.433649D+00 + MO Center= -9.8D-03, -5.9D-01, -1.5D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.543704 2 H s 52 2.550026 4 H s + 31 -2.001877 2 H s 51 -2.005039 4 H s + 102 -1.904568 6 Li s 131 1.868484 7 Li s + 14 -1.856112 1 Li s 73 1.862522 5 Li s + 33 -1.558694 2 H s 53 -1.560066 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.473998D+00 + MO Center= -1.8D-02, -8.4D-01, -1.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.075338 2 H s 52 -3.072831 4 H s + 31 -2.109830 2 H s 51 2.105848 4 H s + 73 1.955058 5 Li s 131 -1.953787 7 Li s + 33 -1.297209 2 H s 53 1.292599 4 H s + 30 1.165842 2 H s 50 -1.163582 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.553928D+00 + MO Center= 3.6D-02, 1.2D+00, 4.1D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.009902 8 H s 42 1.953550 3 H s + 69 1.490476 5 Li s 127 1.491339 7 Li s + 148 -1.429630 8 H s 6 -1.297426 1 Li s + 41 -1.295227 3 H s 150 -1.134936 8 H s + 94 -1.119143 6 Li s 102 -1.115187 6 Li s + + Vector 140 Occ=0.000000D+00 E= 2.625477D+00 + MO Center= 3.1D-02, 1.5D+00, 3.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.115115 3 H s 148 -4.057991 8 H s + 42 -2.681907 3 H s 149 2.575372 8 H s + 14 2.243679 1 Li s 102 -2.159142 6 Li s + 43 1.745983 3 H s 150 -1.697253 8 H s + 94 1.632235 6 Li s 6 -1.505483 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.474161D+00 + MO Center= -1.6D-02, -8.9D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -1.891108 6 Li s 14 1.873752 1 Li s + 6 -1.536065 1 Li s 94 1.524391 6 Li s + 98 -1.097224 6 Li s 10 1.080589 1 Li s + 34 0.656829 2 H px 54 0.656890 4 H px + 36 0.645455 2 H pz 56 0.647157 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.492664D+00 + MO Center= -1.9D-02, -9.0D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666182 2 H px 54 -0.659378 4 H px + 56 -0.654720 4 H pz 36 0.649261 2 H pz + 97 0.612000 6 Li pz 9 -0.601424 1 Li pz + 95 -0.602961 6 Li px 7 0.590805 1 Li px + 37 -0.590724 2 H px 57 0.584063 4 H px + + Vector 143 Occ=0.000000D+00 E= 3.513940D+00 + MO Center= -1.9D-02, -9.2D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.280747 5 Li s 123 -1.284170 7 Li s + 73 -0.991039 5 Li s 131 0.994091 7 Li s + 35 -0.806370 2 H py 55 0.809106 4 H py + 38 0.778285 2 H py 58 -0.780818 4 H py + 67 -0.570195 5 Li py 125 0.569037 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.534651D+00 + MO Center= -1.6D-02, -9.0D-01, -2.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.254086 5 Li s 123 1.251013 7 Li s + 55 0.882732 4 H py 35 0.878140 2 H py + 69 -0.868796 5 Li s 127 -0.869507 7 Li s + 58 -0.851738 4 H py 38 -0.847338 2 H py + 10 0.819564 1 Li s 98 0.810402 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.585470D+00 + MO Center= -1.5D-02, -8.6D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.772522 2 H s 52 -1.777914 4 H s + 65 1.440571 5 Li s 123 -1.445058 7 Li s + 56 0.584493 4 H pz 34 -0.571667 2 H px + 36 0.557777 2 H pz 54 -0.554123 4 H px + 33 -0.538004 2 H s 53 0.539390 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.638633D+00 + MO Center= 2.0D-03, 1.0D-01, 7.9D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.789542 5 Li s 127 1.791463 7 Li s + 14 1.738417 1 Li s 73 -1.699576 5 Li s + 131 -1.702176 7 Li s 102 1.678530 6 Li s + 32 1.634994 2 H s 52 1.627935 4 H s + 6 -1.351221 1 Li s 94 -1.353003 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.725003D+00 + MO Center= 1.9D-02, 7.3D-01, 2.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.024481 2 H s 52 1.026395 4 H s + 69 -1.018600 5 Li s 127 -1.019632 7 Li s + 43 0.961775 3 H s 41 0.953263 3 H s + 148 0.952707 8 H s 14 -0.930947 1 Li s + 150 0.929263 8 H s 10 0.816848 1 Li s + + Vector 148 Occ=0.000000D+00 E= 4.121069D+00 + MO Center= 4.2D-02, 1.5D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.677989 5 Li s 123 -1.671245 7 Li s + 153 -0.631647 8 H pz 46 -0.621053 3 H pz + 151 0.621089 8 H px 44 0.611212 3 H px + 156 0.513001 8 H pz 49 0.505544 3 H pz + 154 -0.504373 8 H px 47 -0.497727 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.160965D+00 + MO Center= 2.7D-02, 1.3D+00, 3.4D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.618307 3 H s 149 1.598653 8 H s + 6 1.323996 1 Li s 94 1.249211 6 Li s + 32 1.191367 2 H s 52 1.189337 4 H s + 65 -1.142953 5 Li s 123 -1.147189 7 Li s + 69 1.098628 5 Li s 127 1.101446 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.212126D+00 + MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.153812 6 Li s 14 4.073880 1 Li s + 42 0.949005 3 H s 149 -0.942475 8 H s + 152 -0.933736 8 H py 45 0.924727 3 H py + 94 0.917474 6 Li s 48 -0.860044 3 H py + 155 0.846446 8 H py 6 -0.814498 1 Li s + + Vector 151 Occ=0.000000D+00 E= 4.216952D+00 + MO Center= 3.3D-02, 1.6D+00, 4.1D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.675043 3 H pz 44 0.664767 3 H px + 153 0.664681 8 H pz 151 -0.654125 8 H px + 49 0.638094 3 H pz 47 -0.625835 3 H px + 156 -0.626041 8 H pz 154 0.618735 8 H px + 124 0.149836 7 Li px 68 -0.148899 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.308003D+00 + MO Center= 9.2D-03, 9.6D-02, 1.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.267924 5 Li s 123 2.269655 7 Li s + 94 -1.443831 6 Li s 6 -1.370489 1 Li s + 60 -0.803985 5 Li s 118 -0.804387 7 Li s + 89 0.745646 6 Li s 1 0.730895 1 Li s + 90 -0.696996 6 Li s 2 -0.686179 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.338910D+00 + MO Center= -2.9D-02, -1.2D+00, -3.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.448831 1 Li s 94 -3.436172 6 Li s + 14 -2.429265 1 Li s 102 2.424525 6 Li s + 1 -1.165026 1 Li s 89 1.155485 6 Li s + 98 1.061282 6 Li s 2 1.048414 1 Li s + 10 -1.046457 1 Li s 90 -1.039137 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.359241D+00 + MO Center= 1.7D-02, 9.4D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.685032 5 Li s 123 -2.682489 7 Li s + 60 -1.103628 5 Li s 118 1.102938 7 Li s + 61 0.980391 5 Li s 119 -0.980046 7 Li s + 80 -0.665887 5 Li dyy 82 -0.662516 5 Li dzz + 138 0.665541 7 Li dyy 77 -0.657715 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.401906D+00 + MO Center= -5.3D-03, -3.2D-01, -4.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.410571 1 Li s 94 2.394859 6 Li s + 65 2.096798 5 Li s 123 2.103608 7 Li s + 1 -0.858603 1 Li s 89 -0.862608 6 Li s + 60 -0.740226 5 Li s 118 -0.741897 7 Li s + 90 0.690365 6 Li s 2 0.685228 1 Li s + + Vector 156 Occ=0.000000D+00 E= 5.655336D+00 + MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.786238 3 H s 148 -1.788325 8 H s + 102 1.389230 6 Li s 14 -1.354919 1 Li s + 42 1.252471 3 H s 149 -1.257001 8 H s + 47 1.084657 3 H px 154 1.087332 8 H px + 49 1.066602 3 H pz 156 1.069760 8 H pz alpha - beta orbital overlaps @@ -24166,98 +39543,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.995 0.995 0.998 0.998 0.999 0.999 1.000 0.958 0.701 0.991 + overlap 0.995 0.995 0.999 0.999 0.999 0.999 1.000 0.956 0.892 0.990 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 20 19 - overlap 0.752 0.926 0.985 0.926 0.942 0.982 0.925 0.983 0.718 0.971 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.951 0.926 0.985 0.929 0.942 0.980 0.923 0.984 0.697 0.973 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 21 23 22 25 27 26 28 29 34 - overlap 0.762 0.715 0.955 0.987 0.899 0.825 0.937 0.977 0.711 0.623 + beta 19 24 23 22 25 27 26 28 29 34 + overlap 0.708 0.791 0.956 0.993 0.909 0.865 0.945 0.978 0.948 0.859 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 31 35 39 33 37 36 38 40 - overlap 0.909 0.892 0.898 0.902 0.899 0.992 0.920 0.687 0.682 0.882 + beta 30 32 31 36 39 33 37 35 38 40 + overlap 0.905 0.909 0.883 0.907 0.901 0.772 0.751 0.957 0.918 0.877 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.946 0.987 0.980 0.897 0.936 0.896 0.988 0.895 0.855 0.978 + beta 41 42 43 45 44 46 47 48 51 50 + overlap 0.949 0.987 0.982 0.895 0.942 0.986 0.915 0.921 0.848 0.985 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 54 52 53 55 57 56 58 59 60 - overlap 0.959 0.707 0.976 0.967 0.743 0.639 0.989 0.989 0.975 0.984 + beta 49 54 52 53 57 55 56 58 59 60 + overlap 0.959 0.642 0.984 0.977 0.774 0.966 0.987 0.990 0.979 0.987 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.992 0.992 0.996 0.983 0.860 0.991 0.868 + beta 61 62 64 65 63 66 67 68 69 70 + overlap 0.996 0.994 0.885 0.992 0.888 0.997 0.977 0.944 0.993 0.957 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 81 - overlap 0.840 0.843 0.758 0.723 0.945 0.992 0.979 0.977 0.995 0.986 + overlap 0.992 0.996 0.950 0.924 0.963 0.995 0.993 0.990 0.992 0.987 alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 83 82 84 85 87 86 89 88 90 - overlap 0.936 0.959 0.957 0.988 0.925 0.988 0.990 0.941 0.993 0.992 + beta 80 83 82 84 85 87 86 90 88 89 + overlap 0.862 0.908 0.918 0.966 0.908 0.956 0.961 0.883 0.992 0.929 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 97 96 98 99 100 - overlap 0.974 0.981 0.878 0.995 0.988 0.791 0.956 0.921 0.998 0.993 + overlap 0.987 0.996 0.855 0.996 0.987 0.726 0.893 0.921 0.998 0.991 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.983 0.956 0.997 0.995 0.956 0.980 0.995 0.990 0.985 + beta 101 102 104 103 105 106 107 108 110 109 + overlap 0.993 0.973 0.938 0.995 0.997 0.940 0.976 0.994 0.872 0.873 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 121 - overlap 0.990 0.993 0.983 0.998 0.724 0.729 0.992 0.999 0.992 0.975 + beta 111 112 113 114 117 115 116 119 118 120 + overlap 0.990 0.994 0.957 0.999 0.934 0.968 0.992 0.999 0.992 0.993 alpha 121 122 123 124 125 126 127 128 129 130 - beta 120 122 124 125 123 126 127 128 132 129 - overlap 0.978 0.995 0.845 0.974 0.867 0.995 0.998 0.998 0.767 0.782 + beta 121 122 123 124 125 126 128 127 132 130 + overlap 0.990 0.996 0.995 0.966 0.975 0.992 0.989 0.998 0.966 0.988 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 140 139 137 138 - overlap 0.987 0.986 0.999 1.000 0.999 0.992 0.985 0.731 0.737 1.000 + beta 129 131 133 134 135 136 140 139 137 138 + overlap 0.990 0.990 0.999 1.000 1.000 0.991 0.983 0.733 0.742 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.817 1.000 1.000 0.999 0.920 0.979 0.674 0.957 0.826 1.000 + overlap 0.711 0.999 1.000 1.000 0.907 0.970 0.553 0.946 0.799 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.991 0.969 0.992 0.979 0.998 0.995 + overlap 0.996 0.965 0.996 0.976 0.999 0.994 -------------------------- Expectation value of S2: -------------------------- - = 0.7536 (Exact = 0.7500) + = 0.7537 (Exact = 0.7500) center of mass -------------- - x = -0.00418702 y = -0.22631309 z = -0.00543399 + x = -0.00390822 y = -0.18806581 z = -0.00490170 moments of inertia (a.u.) ------------------ - 268.599667554433 -1.529619518752 47.128465814859 - -1.529619518752 269.910669775320 -1.251557620114 - 47.128465814859 -1.251557620114 267.294889628247 + 266.044623647503 -1.285809066622 48.400755284822 + -1.285809066622 271.309538131952 -0.910873653644 + 48.400755284822 -0.910873653644 264.377558543691 Multipole analysis of the density --------------------------------- @@ -24266,18 +39643,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.005763 -0.018793 0.026689 -0.013658 - 1 0 1 0 0.015783 -0.083418 1.625277 -1.526076 - 1 0 0 1 -0.007366 -0.018698 0.033023 -0.021690 + 1 1 0 0 0.000601 -0.012138 0.023419 -0.010679 + 1 0 1 0 0.164198 -0.246586 1.528231 -1.117447 + 1 0 0 1 -0.001070 -0.014483 0.029416 -0.016003 - 2 2 0 0 -4.650400 -37.159763 -28.899708 61.409071 - 2 1 1 0 0.121638 -0.377442 -0.490538 0.989617 - 2 1 0 1 -2.882217 8.856626 11.727332 -23.466176 - 2 0 2 0 -4.385163 -41.150471 -34.402201 71.167509 - 2 0 1 1 0.109331 -0.342109 -0.448083 0.899523 - 2 0 0 2 -4.574301 -37.400073 -29.256767 62.082539 + 2 2 0 0 -4.565072 -37.192853 -29.207852 61.835632 + 2 1 1 0 0.091874 -0.333030 -0.440889 0.865793 + 2 1 0 1 -2.760903 9.321239 12.112745 -24.194887 + 2 0 2 0 -4.933993 -40.431532 -33.719787 69.217326 + 2 0 1 1 0.068174 -0.280949 -0.379859 0.728981 + 2 0 0 2 -4.463756 -37.512665 -29.611161 62.660070 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -24293,28 +39731,250 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.811300 -2.253997 -1.793896 0.000239 -0.000645 0.000189 - 2 h -1.818250 -1.658193 1.770390 -0.000271 0.000457 0.000267 - 3 h -0.487177 3.070268 -0.462933 0.000181 -0.000545 0.000211 - 4 h 1.746026 -1.640588 -1.854981 0.000173 0.000385 -0.000229 - 5 li 2.462371 1.606349 -2.438264 0.000538 0.000734 -0.000465 - 6 li 1.728323 -2.366433 1.686815 -0.000201 -0.000535 -0.000256 - 7 li -2.409605 1.580009 2.507137 -0.000475 0.000666 0.000504 - 8 h 0.636375 3.004654 0.640457 -0.000184 -0.000518 -0.000221 + 1 li -1.803428 -2.172822 -1.786136 0.000332 0.000569 0.000312 + 2 h -1.863412 -1.699941 1.818116 -0.001484 -0.001789 0.001425 + 3 h -0.497940 3.007566 -0.474463 -0.000455 -0.000479 -0.000438 + 4 h 1.796265 -1.680691 -1.898926 0.001393 -0.001801 -0.001475 + 5 li 2.469687 1.634184 -2.450657 0.000387 0.001729 -0.000352 + 6 li 1.722086 -2.298905 1.684185 -0.000307 0.000630 -0.000299 + 7 li -2.417066 1.607786 2.517244 -0.000319 0.001683 0.000389 + 8 h 0.640574 2.944891 0.645362 0.000452 -0.000543 0.000439 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.73 | + | CPU | 0.00 | 0.45 | ---------------------------------------- - | WALL | 0.01 | 6.77 | + | WALL | 0.00 | 0.63 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -31.95888724 -3.4D-04 0.00073 0.00042 0.02937 0.05472 350.5 - +@ 5 -31.95849371 -6.2D-04 0.00040 0.00011 0.02932 0.06940 63.1 + 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 2 1.92390 0.00020 + 2 Stretch 1 4 1.92352 0.00020 + 3 Stretch 1 5 3.04883 0.00040 + 4 Stretch 1 6 2.61867 0.00016 + 5 Stretch 1 7 3.04857 0.00039 + 6 Stretch 2 6 1.92496 0.00020 + 7 Stretch 2 7 1.81288 0.00038 + 8 Stretch 3 5 2.02187 0.00022 + 9 Stretch 3 7 2.02148 0.00022 + 10 Stretch 3 8 0.84572 0.00008 + 11 Stretch 4 5 1.81364 0.00039 + 12 Stretch 4 6 1.92452 0.00020 + 13 Stretch 5 6 3.04564 0.00040 + 14 Stretch 5 8 2.02537 0.00022 + 15 Stretch 6 7 3.04398 0.00039 + 16 Stretch 7 8 2.02482 0.00022 + 17 Bend 1 2 6 85.74592 -0.00008 + 18 Bend 1 2 7 109.30300 -0.00008 + 19 Bend 1 4 5 109.30081 -0.00008 + 20 Bend 1 4 6 85.76858 -0.00008 + 21 Bend 1 5 3 66.53406 -0.00005 + 22 Bend 1 5 4 36.54437 0.00000 + 23 Bend 1 5 6 50.89431 -0.00007 + 24 Bend 1 5 8 77.20517 -0.00006 + 25 Bend 1 6 2 47.10995 0.00004 + 26 Bend 1 6 4 47.09976 0.00004 + 27 Bend 1 6 5 64.61583 0.00003 + 28 Bend 1 6 7 64.63487 0.00003 + 29 Bend 1 7 2 36.55575 0.00000 + 30 Bend 1 7 3 66.54325 -0.00005 + 31 Bend 1 7 6 50.91154 -0.00006 + 32 Bend 1 7 8 77.21882 -0.00006 + 33 Bend 2 1 4 91.68995 0.00012 + 34 Bend 2 1 5 92.32885 0.00010 + 35 Bend 2 1 6 47.14413 0.00004 + 36 Bend 2 1 7 34.14124 0.00007 + 37 Bend 2 6 4 91.62679 0.00012 + 38 Bend 2 6 5 92.40495 0.00010 + 39 Bend 2 6 7 34.26831 0.00007 + 40 Bend 2 7 3 96.47576 -0.00002 + 41 Bend 2 7 6 36.71837 0.00000 + 42 Bend 2 7 8 96.22425 -0.00002 + 43 Bend 3 5 4 96.41815 -0.00003 + 44 Bend 3 5 6 76.88902 -0.00006 + 45 Bend 3 5 8 24.12276 -0.00001 + 46 Bend 3 7 6 76.93512 -0.00006 + 47 Bend 3 7 8 24.12847 -0.00001 + 48 Bend 3 8 5 77.70661 0.00000 + 49 Bend 3 8 7 77.71469 0.00000 + 50 Bend 4 1 5 34.15482 0.00008 + 51 Bend 4 1 6 47.13166 0.00004 + 52 Bend 4 1 7 92.28178 0.00009 + 53 Bend 4 5 6 36.66584 0.00000 + 54 Bend 4 5 8 96.14818 -0.00003 + 55 Bend 4 6 5 34.24582 0.00008 + 56 Bend 4 6 7 92.40211 0.00010 + 57 Bend 5 1 6 64.48987 0.00003 + 58 Bend 5 1 7 74.42669 0.00001 + 59 Bend 5 3 7 131.57194 0.00012 + 60 Bend 5 3 8 78.17063 0.00000 + 61 Bend 5 4 6 109.08833 -0.00008 + 62 Bend 5 6 7 74.53784 0.00001 + 63 Bend 5 8 7 131.14347 0.00012 + 64 Bend 6 1 7 64.45359 0.00003 + 65 Bend 6 2 7 109.01332 -0.00008 + 66 Bend 6 5 8 65.84574 -0.00005 + 67 Bend 6 7 8 65.88772 -0.00005 + 68 Bend 7 3 8 78.15684 0.00000 + 69 Torsion 1 2 6 4 17.08530 -0.00011 + 70 Torsion 1 2 6 5 51.34440 -0.00003 + 71 Torsion 1 2 6 7 108.96395 -0.00011 + 72 Torsion 1 2 7 3 -34.34053 0.00007 + 73 Torsion 1 2 7 6 -92.15252 0.00015 + 74 Torsion 1 2 7 8 -58.61891 0.00008 + 75 Torsion 1 4 5 3 34.43770 -0.00007 + 76 Torsion 1 4 5 6 92.20436 -0.00015 + 77 Torsion 1 4 5 8 58.70695 -0.00008 + 78 Torsion 1 4 6 2 -17.08821 0.00011 + 79 Torsion 1 4 6 5 -108.97234 0.00011 + 80 Torsion 1 4 6 7 -51.36985 0.00003 + 81 Torsion 1 5 3 7 50.03120 0.00004 + 82 Torsion 1 5 3 8 112.25268 -0.00004 + 83 Torsion 1 5 4 6 -92.20436 0.00015 + 84 Torsion 1 5 6 2 -39.29308 0.00000 + 85 Torsion 1 5 6 4 50.06511 0.00007 + 86 Torsion 1 5 6 7 -68.85571 -0.00003 + 87 Torsion 1 5 8 3 -60.52805 -0.00001 + 88 Torsion 1 5 8 7 0.81441 -0.00009 + 89 Torsion 1 6 2 7 -108.96395 0.00011 + 90 Torsion 1 6 4 5 108.97234 -0.00011 + 91 Torsion 1 6 5 3 70.27073 -0.00002 + 92 Torsion 1 6 5 4 -50.06511 -0.00007 + 93 Torsion 1 6 5 8 92.96629 -0.00001 + 94 Torsion 1 6 7 2 50.06908 0.00007 + 95 Torsion 1 6 7 3 -70.24739 0.00002 + 96 Torsion 1 6 7 8 -92.94153 0.00001 + 97 Torsion 1 7 2 6 92.15252 -0.00015 + 98 Torsion 1 7 3 5 -50.03237 -0.00004 + 99 Torsion 1 7 3 8 -112.25935 0.00004 + 100 Torsion 1 7 6 2 -50.06908 -0.00007 + 101 Torsion 1 7 6 4 39.29459 -0.00000 + 102 Torsion 1 7 6 5 68.83236 0.00003 + 103 Torsion 1 7 8 3 60.52481 0.00001 + 104 Torsion 1 7 8 5 -0.81444 0.00009 + 105 Torsion 2 1 4 5 -91.65732 0.00000 + 106 Torsion 2 1 4 6 17.09853 -0.00011 + 107 Torsion 2 1 5 3 -52.64233 0.00001 + 108 Torsion 2 1 5 4 89.57761 0.00007 + 109 Torsion 2 1 5 6 39.31648 -0.00000 + 110 Torsion 2 1 5 8 -29.81929 0.00002 + 111 Torsion 2 1 6 4 -156.36543 -0.00018 + 112 Torsion 2 1 6 5 -120.27624 -0.00008 + 113 Torsion 2 1 6 7 -36.10878 -0.00010 + 114 Torsion 2 1 7 3 142.33787 0.00006 + 115 Torsion 2 1 7 6 50.33153 0.00008 + 116 Torsion 2 1 7 8 119.51192 0.00006 + 117 Torsion 2 6 1 4 156.36543 0.00018 + 118 Torsion 2 6 1 5 120.27624 0.00008 + 119 Torsion 2 6 1 7 36.10878 0.00010 + 120 Torsion 2 6 4 5 91.88413 -0.00000 + 121 Torsion 2 6 5 3 30.97765 -0.00002 + 122 Torsion 2 6 5 4 -89.35819 -0.00007 + 123 Torsion 2 6 5 8 53.67322 -0.00001 + 124 Torsion 2 6 7 3 -120.31648 -0.00006 + 125 Torsion 2 6 7 8 -143.01061 -0.00006 + 126 Torsion 2 7 1 4 -89.64635 -0.00007 + 127 Torsion 2 7 1 5 -119.08896 -0.00011 + 128 Torsion 2 7 1 6 -50.33153 -0.00008 + 129 Torsion 2 7 3 5 -28.54761 -0.00007 + 130 Torsion 2 7 3 8 -90.77459 0.00001 + 131 Torsion 2 7 6 4 89.36367 0.00007 + 132 Torsion 2 7 6 5 118.90145 0.00011 + 133 Torsion 2 7 8 3 91.95105 -0.00000 + 134 Torsion 2 7 8 5 30.61180 0.00007 + 135 Torsion 3 5 1 4 -142.21994 -0.00006 + 136 Torsion 3 5 1 6 -91.95880 0.00001 + 137 Torsion 3 5 1 7 -23.24590 0.00004 + 138 Torsion 3 5 4 6 -57.76666 0.00008 + 139 Torsion 3 5 6 4 120.33585 0.00005 + 140 Torsion 3 5 6 7 1.41502 -0.00005 + 141 Torsion 3 5 8 7 61.34247 -0.00008 + 142 Torsion 3 7 1 4 52.69152 -0.00001 + 143 Torsion 3 7 1 5 23.24890 -0.00004 + 144 Torsion 3 7 1 6 92.00633 -0.00001 + 145 Torsion 3 7 2 6 57.81199 -0.00008 + 146 Torsion 3 7 6 4 -30.95281 0.00001 + 147 Torsion 3 7 6 5 -1.41503 0.00005 + 148 Torsion 3 7 8 5 -61.33925 0.00008 + 149 Torsion 3 8 5 4 -91.97958 0.00001 + 150 Torsion 3 8 5 6 -113.15275 0.00004 + 151 Torsion 3 8 7 6 113.16546 -0.00004 + 152 Torsion 4 1 2 6 -17.09497 0.00011 + 153 Torsion 4 1 2 7 91.57362 -0.00000 + 154 Torsion 4 1 5 6 -50.26114 -0.00007 + 155 Torsion 4 1 5 8 -119.39691 -0.00005 + 156 Torsion 4 1 6 5 36.08919 0.00010 + 157 Torsion 4 1 6 7 120.25665 0.00008 + 158 Torsion 4 1 7 6 -39.31481 0.00000 + 159 Torsion 4 1 7 8 29.86557 -0.00002 + 160 Torsion 4 5 1 6 50.26114 0.00007 + 161 Torsion 4 5 1 7 118.97404 0.00010 + 162 Torsion 4 5 3 7 28.49497 0.00007 + 163 Torsion 4 5 3 8 90.71646 -0.00001 + 164 Torsion 4 5 6 7 -118.92082 -0.00010 + 165 Torsion 4 5 8 7 -30.63711 -0.00007 + 166 Torsion 4 6 1 5 -36.08919 -0.00010 + 167 Torsion 4 6 1 7 -120.25665 -0.00008 + 168 Torsion 4 6 2 7 -91.87865 0.00000 + 169 Torsion 4 6 5 8 143.03141 0.00006 + 170 Torsion 4 6 7 8 -53.64695 0.00001 + 171 Torsion 5 1 2 6 -51.26565 0.00003 + 172 Torsion 5 1 2 7 57.40295 -0.00008 + 173 Torsion 5 1 4 6 108.75585 -0.00011 + 174 Torsion 5 1 6 7 84.16746 -0.00002 + 175 Torsion 5 1 7 6 -68.75743 -0.00003 + 176 Torsion 5 1 7 8 0.42296 -0.00005 + 177 Torsion 5 3 7 6 2.74683 -0.00009 + 178 Torsion 5 3 7 8 62.22697 -0.00008 + 179 Torsion 5 3 8 7 -137.44461 -0.00013 + 180 Torsion 5 4 1 6 -108.75585 0.00011 + 181 Torsion 5 4 1 7 -57.49991 0.00008 + 182 Torsion 5 4 6 7 57.60249 -0.00008 + 183 Torsion 5 6 1 7 -84.16746 0.00002 + 184 Torsion 5 6 2 7 -57.61955 0.00008 + 185 Torsion 5 6 7 8 -24.10917 0.00004 + 186 Torsion 5 8 3 7 137.44461 0.00013 + 187 Torsion 5 8 7 6 51.82622 0.00004 + 188 Torsion 6 1 2 7 108.66860 -0.00012 + 189 Torsion 6 1 5 8 -69.13577 0.00002 + 190 Torsion 6 1 7 8 69.18039 -0.00002 + 191 Torsion 6 2 1 7 -108.66860 0.00012 + 192 Torsion 6 2 7 8 33.53361 -0.00007 + 193 Torsion 6 4 1 7 51.25594 -0.00004 + 194 Torsion 6 4 5 8 -33.49740 0.00007 + 195 Torsion 6 5 1 7 68.71290 0.00003 + 196 Torsion 6 5 3 7 -2.74584 0.00009 + 197 Torsion 6 5 3 8 59.47565 0.00001 + 198 Torsion 6 5 8 7 -51.81029 -0.00004 + 199 Torsion 6 7 3 8 -59.48015 -0.00001 + 200 Torsion 7 1 5 8 -0.42286 0.00005 + 201 Torsion 7 3 5 8 -62.22149 0.00008 + 202 Torsion 7 6 5 8 24.11059 -0.00004 + + Restricting large step in mode 1 eval= 7.7D-04 step=-8.6D-01 new=-3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -24347,9 +40007,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -24358,15 +40018,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -24374,7 +40034,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -24386,1953 +40046,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 342.0 - Time prior to 1st pass: 342.0 + Time after variat. SCF: 63.3 + Time prior to 1st pass: 63.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000043475787 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 14.999997098351 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589026867 -5.40D+01 4.03D-05 2.36D-06 346.7 - 2.52D-05 1.71D-06 - Grid integrated density: 15.000043466333 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9589045004 -1.81D-06 2.35D-05 5.09D-07 351.3 - 2.75D-06 1.04D-07 - Grid integrated density: 15.000043457981 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9589046946 -1.94D-07 3.83D-06 6.33D-08 355.9 - 1.25D-06 2.07D-08 + d= 0,ls=0.0,diis 1 -31.9587205576 -5.41D+01 1.44D-04 7.46D-05 63.9 + 1.16D-04 6.82D-05 + Grid integrated density: 14.999997111154 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9587726292 -5.21D-05 4.55D-05 1.22D-05 64.4 + 1.58D-05 6.81D-06 + Grid integrated density: 14.999997109544 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9587779648 -5.34D-06 5.19D-05 1.47D-06 65.0 + 8.43D-06 8.47D-07 + Grid integrated density: 14.999997109089 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9587791096 -1.14D-06 2.53D-05 2.22D-07 65.5 + 2.44D-06 5.28D-08 + Grid integrated density: 14.999997108190 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9587793071 -1.98D-07 7.21D-06 2.01D-08 66.1 + 4.98D-07 3.01D-09 + Grid integrated density: 14.999997108041 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9587793165 -9.33D-09 1.42D-06 3.04D-10 66.6 + 2.97D-07 1.41D-10 + Grid integrated density: 14.999997107988 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9587793170 -5.75D-10 2.88D-07 1.71D-11 67.1 + 6.60D-08 9.25D-12 - Total DFT energy = -31.958904694598 - One electron energy = -82.924987012368 - Coulomb energy = 37.345250937999 - Exchange-Corr. energy = -8.432547722431 - Nuclear repulsion energy = 22.053379102203 + Total DFT energy = -31.958779317038 + One electron energy = -83.102570730684 + Coulomb energy = 37.429930146504 + Exchange-Corr. energy = -8.434368470896 + Nuclear repulsion energy = 22.148229738038 - Numeric. integr. density = 15.000043457981 + Numeric. integr. density = 14.999997107988 - Total iterative time = 13.9s + Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285087D+00 - MO Center= 1.1D+00, 8.5D-01, -1.1D+00, r^2= 1.1D+00 + Vector 1 Occ=1.000000D+00 E=-2.285758D+00 + MO Center= 9.4D-01, 8.5D-01, -9.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.595029 5 Li s 61 0.384724 5 Li s - 118 0.174770 7 Li s + 60 0.575286 5 Li s 61 0.371883 5 Li s + 118 0.231579 7 Li s 119 0.150273 7 Li s + 65 0.070415 5 Li s 86 -0.049922 5 Li dyy + 83 -0.048023 5 Li dxx 88 -0.047990 5 Li dzz + 66 0.028447 5 Li px 68 -0.028140 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.284991D+00 - MO Center= -1.1D+00, 8.4D-01, 1.1D+00, r^2= 1.1D+00 + Vector 2 Occ=1.000000D+00 E=-2.285681D+00 + MO Center= -9.1D-01, 8.4D-01, 9.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.595118 7 Li s 119 0.384348 7 Li s - 60 -0.175079 5 Li s + 118 0.575404 7 Li s 119 0.371403 7 Li s + 60 -0.231875 5 Li s 61 -0.149094 5 Li s + 123 0.077281 7 Li s 144 -0.053014 7 Li dyy + 146 -0.049262 7 Li dzz 141 -0.048597 7 Li dxx + 65 -0.038284 5 Li s 125 0.030586 7 Li py - Vector 3 Occ=1.000000D+00 E=-2.269558D+00 - MO Center= -3.7D-01, -1.2D+00, -3.7D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.269935D+00 + MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.512973 1 Li s 89 0.348099 6 Li s - 2 0.331363 1 Li s 90 0.225957 6 Li s + 1 0.473064 1 Li s 89 0.400615 6 Li s + 2 0.305708 1 Li s 90 0.259399 6 Li s + 6 0.070284 1 Li s 94 0.064659 6 Li s + 24 -0.041569 1 Li dxx 29 -0.041575 1 Li dzz + 27 -0.040880 1 Li dyy 115 -0.034757 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.268913D+00 - MO Center= 3.2D-01, -1.2D+00, 3.1D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.269304D+00 + MO Center= 1.3D-01, -1.2D+00, 1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.513660 6 Li s 1 -0.349117 1 Li s - 90 0.328959 6 Li s 2 -0.222511 1 Li s - 102 0.204238 6 Li s 14 -0.202413 1 Li s + 89 0.473851 6 Li s 1 -0.401545 1 Li s + 90 0.303097 6 Li s 2 -0.256352 1 Li s + 14 -0.218496 1 Li s 102 0.218776 6 Li s + 98 0.072184 6 Li s 10 -0.067296 1 Li s + 112 -0.048800 6 Li dxx 117 -0.048467 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.696070D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-6.707319D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.228917 3 H s 148 0.228543 8 H s - 40 0.195149 3 H s 147 0.195065 8 H s - 42 0.169064 3 H s 149 0.168804 8 H s + 41 0.228774 3 H s 148 0.228478 8 H s + 40 0.194718 3 H s 147 0.194635 8 H s + 42 0.169039 3 H s 149 0.168896 8 H s + 69 0.139542 5 Li s 127 0.139639 7 Li s + 43 -0.102302 3 H s 65 0.101534 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.669282D-01 - MO Center= -1.5D-02, -7.7D-01, -2.1D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.663179D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.229612 2 H s 52 0.229928 4 H s - 6 0.203857 1 Li s 94 0.201803 6 Li s - 31 0.180910 2 H s 51 0.181251 4 H s + 32 0.229912 2 H s 52 0.229998 4 H s + 6 0.204855 1 Li s 94 0.203236 6 Li s + 31 0.181905 2 H s 51 0.181961 4 H s + 30 0.144425 2 H s 50 0.144475 4 H s + 65 0.124255 5 Li s 123 0.124237 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.194486D-01 - MO Center= -1.9D-02, -8.2D-01, -1.9D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.211437D-01 + MO Center= -1.6D-02, -8.2D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.240207 2 H s 52 -0.239800 4 H s - 31 0.204033 2 H s 51 -0.203760 4 H s - 65 -0.163236 5 Li s 123 0.163530 7 Li s - 30 0.159699 2 H s 50 -0.159477 4 H s + 32 0.238839 2 H s 52 -0.238755 4 H s + 31 0.204079 2 H s 51 -0.204013 4 H s + 65 -0.163238 5 Li s 123 0.163271 7 Li s + 30 0.159275 2 H s 50 -0.159236 4 H s + 63 0.061016 5 Li py 121 -0.060943 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.793356D-01 - MO Center= 2.3D-02, 8.6D-01, 2.6D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.820840D-01 + MO Center= 1.8D-02, 8.7D-01, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.450519 8 H s 42 0.445688 3 H s - 43 0.444935 3 H s 149 -0.446089 8 H s - 98 -0.276316 6 Li s 10 0.269003 1 Li s - 94 -0.251890 6 Li s 6 0.246554 1 Li s + 42 0.450684 3 H s 149 -0.451526 8 H s + 150 -0.446396 8 H s 43 0.442001 3 H s + 98 -0.271458 6 Li s 10 0.267378 1 Li s + 94 -0.250538 6 Li s 6 0.248399 1 Li s + 41 0.125812 3 H s 148 -0.126045 8 H s - Vector 9 Occ=0.000000D+00 E=-1.497707D-01 - MO Center= 1.7D-02, 5.1D-01, 1.2D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.502671D-01 + MO Center= 1.5D-02, 5.5D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.493906 6 Li s 98 0.469749 6 Li s - 10 0.442518 1 Li s 14 0.427160 1 Li s - 73 -0.426187 5 Li s 131 -0.427046 7 Li s - 33 -0.411430 2 H s 53 -0.412331 4 H s - 69 0.345811 5 Li s 127 0.343545 7 Li s + 102 0.501336 6 Li s 98 0.484272 6 Li s + 10 0.459633 1 Li s 14 0.460266 1 Li s + 73 -0.446132 5 Li s 131 -0.446806 7 Li s + 33 -0.408425 2 H s 53 -0.408884 4 H s + 69 0.317732 5 Li s 127 0.316587 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.325755D-01 - MO Center= 3.1D-02, 1.6D+00, 4.2D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.328868D-01 + MO Center= 2.4D-02, 1.6D+00, 3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.068363 5 Li s 127 -1.067829 7 Li s - 65 0.421553 5 Li s 123 -0.420878 7 Li s - 33 0.305750 2 H s 73 0.306478 5 Li s - 53 -0.304812 4 H s 131 -0.305180 7 Li s - 67 0.152963 5 Li py 125 -0.153488 7 Li py + 69 1.067628 5 Li s 127 -1.067864 7 Li s + 65 0.426612 5 Li s 123 -0.426410 7 Li s + 33 0.302784 2 H s 53 -0.302102 4 H s + 73 0.292273 5 Li s 131 -0.291495 7 Li s + 67 0.150665 5 Li py 125 -0.150926 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.265639D-01 - MO Center= -3.2D-02, -2.2D+00, -4.2D-02, r^2= 7.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.252742D-01 + MO Center= -3.3D-02, -2.2D+00, -4.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.484964 5 Li s 127 0.487293 7 Li s - 98 -0.302631 6 Li s 10 -0.300518 1 Li s - 65 0.273295 5 Li s 123 0.274041 7 Li s - 33 -0.244298 2 H s 53 -0.243610 4 H s - 43 -0.208007 3 H s 8 0.188984 1 Li py + 69 0.486156 5 Li s 127 0.487082 7 Li s + 10 -0.301647 1 Li s 98 -0.300735 6 Li s + 65 0.281129 5 Li s 123 0.281439 7 Li s + 33 -0.243928 2 H s 53 -0.243866 4 H s + 43 -0.215047 3 H s 8 0.190792 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.196472D-01 - MO Center= -1.0D-01, -1.0D+00, -1.0D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.192171D-01 + MO Center= -9.2D-02, -1.0D+00, -9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.165416 3 H s 150 -1.168203 8 H s - 10 -0.893342 1 Li s 98 0.830234 6 Li s - 149 -0.430323 8 H s 42 0.428038 3 H s - 6 -0.359821 1 Li s 94 0.343468 6 Li s - 14 -0.310427 1 Li s 102 0.261399 6 Li s + 43 1.185743 3 H s 150 -1.186395 8 H s + 10 -0.921818 1 Li s 98 0.860918 6 Li s + 42 0.432030 3 H s 149 -0.434113 8 H s + 6 -0.363577 1 Li s 94 0.346514 6 Li s + 14 -0.285652 1 Li s 102 0.249921 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.177080D-01 - MO Center= 1.1D-03, 2.1D-01, 3.1D-04, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.184305D-01 + MO Center= 5.2D-03, 2.2D-01, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.241523 7 Li px 66 0.239935 5 Li px - 68 0.238005 5 Li pz 126 -0.236260 7 Li pz - 70 0.179820 5 Li px 128 -0.178706 7 Li px - 130 -0.176701 7 Li pz 72 0.175749 5 Li pz + 124 -0.243857 7 Li px 66 0.241880 5 Li px + 68 0.239921 5 Li pz 126 -0.237725 7 Li pz + 70 0.175596 5 Li px 128 -0.176357 7 Li px + 72 0.173719 5 Li pz 130 -0.172693 7 Li pz + 9 0.147641 1 Li pz 97 -0.148341 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.108402D-01 - MO Center= 7.4D-02, 6.9D-01, 7.7D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.113950D-01 + MO Center= 7.2D-02, 7.1D-01, 7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.902846 6 Li s 10 0.868023 1 Li s - 73 -0.707375 5 Li s 131 -0.706964 7 Li s - 14 0.676606 1 Li s 102 0.658458 6 Li s - 33 -0.501702 2 H s 53 -0.502471 4 H s - 69 -0.482741 5 Li s 127 -0.483490 7 Li s + 98 0.932072 6 Li s 10 0.892019 1 Li s + 73 -0.699434 5 Li s 131 -0.700628 7 Li s + 14 0.664674 1 Li s 102 0.659466 6 Li s + 69 -0.505501 5 Li s 127 -0.507501 7 Li s + 33 -0.496512 2 H s 53 -0.497422 4 H s - Vector 15 Occ=0.000000D+00 E=-7.517846D-02 - MO Center= 4.5D-02, 1.5D+00, 3.9D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.533938D-02 + MO Center= 4.3D-02, 1.5D+00, 3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.558290 2 H s 53 -0.557114 4 H s - 98 0.532676 6 Li s 10 0.510929 1 Li s - 131 0.409721 7 Li s 73 0.407596 5 Li s - 14 -0.380927 1 Li s 102 -0.280312 6 Li s - 65 -0.270226 5 Li s 123 -0.271372 7 Li s + 98 0.547022 6 Li s 33 -0.537481 2 H s + 53 -0.536633 4 H s 10 0.529300 1 Li s + 131 0.448159 7 Li s 73 0.442217 5 Li s + 14 -0.403375 1 Li s 102 -0.332288 6 Li s + 65 -0.273537 5 Li s 123 -0.274763 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.963626D-02 - MO Center= -2.0D-02, -7.1D-01, -9.9D-03, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.948018D-02 + MO Center= -1.8D-02, -6.4D-01, -7.2D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.905279 5 Li s 131 -0.897860 7 Li s - 69 -0.321861 5 Li s 127 0.321238 7 Li s - 53 -0.310205 4 H s 33 0.308453 2 H s - 65 -0.304590 5 Li s 123 0.302963 7 Li s - 75 -0.296988 5 Li py 133 0.296079 7 Li py + 73 1.040730 5 Li s 131 -1.039063 7 Li s + 69 -0.336876 5 Li s 127 0.336128 7 Li s + 75 -0.314485 5 Li py 133 0.314389 7 Li py + 65 -0.312755 5 Li s 123 0.311497 7 Li s + 53 -0.290341 4 H s 33 0.287659 2 H s - Vector 17 Occ=0.000000D+00 E=-6.008897D-02 - MO Center= 2.5D-02, 1.7D+00, 3.2D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.032280D-02 + MO Center= 2.4D-02, 1.7D+00, 3.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.600282 6 Li s 10 1.592072 1 Li s - 14 0.906447 1 Li s 102 -0.887486 6 Li s - 150 0.503019 8 H s 43 -0.480522 3 H s - 99 0.347184 6 Li px 101 0.342427 6 Li pz - 11 0.336840 1 Li px 13 0.331784 1 Li pz + 98 -1.603156 6 Li s 10 1.595004 1 Li s + 150 0.535939 8 H s 43 -0.517089 3 H s + 14 0.386412 1 Li s 102 -0.387279 6 Li s + 94 -0.339342 6 Li s 6 0.336332 1 Li s + 99 0.337415 6 Li px 101 0.332352 6 Li pz - Vector 18 Occ=0.000000D+00 E=-5.062454D-02 - MO Center= 1.4D-02, -3.1D-01, 7.1D-03, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.056359D-02 + MO Center= 1.3D-02, -4.4D-02, 9.6D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.894020 5 Li s 131 1.894041 7 Li s - 102 -1.141475 6 Li s 14 -0.898438 1 Li s - 104 -0.522791 6 Li py 103 0.470068 6 Li px - 16 -0.460381 1 Li py 15 -0.457312 1 Li px - 105 0.458868 6 Li pz 17 -0.452159 1 Li pz + 73 1.734250 5 Li s 131 1.735847 7 Li s + 102 -0.920288 6 Li s 14 -0.802271 1 Li s + 104 -0.465360 6 Li py 15 -0.448601 1 Li px + 103 0.447496 6 Li px 17 -0.443898 1 Li pz + 105 0.438116 6 Li pz 16 -0.416605 1 Li py - Vector 19 Occ=0.000000D+00 E=-4.468082D-02 - MO Center= -1.8D-02, 1.7D-01, -1.4D-02, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-4.450629D-02 + MO Center= 2.3D-02, 3.1D-01, -3.1D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -0.886048 5 Li pz 134 -0.880080 7 Li pz - 132 0.864305 7 Li px 74 0.857884 5 Li px - 15 -0.658764 1 Li px 17 0.648749 1 Li pz - 69 -0.648135 5 Li s 127 0.650378 7 Li s - 103 -0.628601 6 Li px 105 0.620000 6 Li pz + 76 -0.886654 5 Li pz 74 0.878015 5 Li px + 134 -0.874609 7 Li pz 132 0.860010 7 Li px + 69 -0.735079 5 Li s 73 -0.724000 5 Li s + 127 0.726094 7 Li s 17 0.616180 1 Li pz + 131 0.605986 7 Li s 15 -0.592491 1 Li px - Vector 20 Occ=0.000000D+00 E=-4.430842D-02 - MO Center= -1.9D-01, -3.7D+00, -2.2D-01, r^2= 5.6D+01 + Vector 20 Occ=0.000000D+00 E=-4.395244D-02 + MO Center= -1.7D-01, -3.8D+00, -1.3D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.375132 1 Li s 73 -7.955431 5 Li s - 131 -7.900117 7 Li s 102 7.462749 6 Li s - 16 2.201951 1 Li py 104 2.015251 6 Li py - 75 1.179063 5 Li py 133 1.158668 7 Li py - 134 1.141853 7 Li pz 74 1.128902 5 Li px + 14 8.829302 1 Li s 131 -8.571153 7 Li s + 73 -8.526093 5 Li s 102 8.197312 6 Li s + 16 2.239956 1 Li py 104 2.149082 6 Li py + 75 1.251887 5 Li py 133 1.247402 7 Li py + 134 1.206757 7 Li pz 74 1.167320 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.294169D-02 - MO Center= 1.2D-02, -3.5D+00, -3.0D-05, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-4.241662D-02 + MO Center= -3.6D-02, -3.6D+00, -5.8D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.759071 6 Li s 14 11.109685 1 Li s - 104 -2.500373 6 Li py 16 2.208534 1 Li py - 43 -2.155357 3 H s 150 2.153629 8 H s - 15 1.518050 1 Li px 17 1.445076 1 Li pz - 103 1.444911 6 Li px 10 1.414971 1 Li s + 102 -12.603932 6 Li s 14 12.263158 1 Li s + 104 -2.478519 6 Li py 16 2.244498 1 Li py + 43 -2.061182 3 H s 150 2.059995 8 H s + 17 1.720026 1 Li pz 15 1.603955 1 Li px + 105 1.604373 6 Li pz 103 1.517014 6 Li px - Vector 22 Occ=0.000000D+00 E=-4.240272D-02 - MO Center= 1.8D-02, 1.7D+00, 3.8D-02, r^2= 6.1D+01 + Vector 22 Occ=0.000000D+00 E=-4.231073D-02 + MO Center= 2.3D-02, 1.5D+00, 2.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.091840 5 Li s 131 -11.087564 7 Li s - 75 -2.449463 5 Li py 133 2.436084 7 Li py - 17 1.508783 1 Li pz 105 1.486809 6 Li pz - 134 1.454420 7 Li pz 15 -1.407258 1 Li px - 74 -1.388989 5 Li px 103 -1.392497 6 Li px + 73 11.177099 5 Li s 131 -11.176244 7 Li s + 75 -2.448534 5 Li py 133 2.435027 7 Li py + 15 -1.555944 1 Li px 103 -1.541409 6 Li px + 17 1.430635 1 Li pz 105 1.429132 6 Li pz + 74 -1.402023 5 Li px 134 1.384259 7 Li pz - Vector 23 Occ=0.000000D+00 E=-3.982038D-02 - MO Center= -7.6D-03, 1.8D+00, -9.8D-04, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.979908D-02 + MO Center= 3.0D-02, 1.7D+00, 4.7D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.678612 1 Li s 73 -5.626386 5 Li s - 131 -5.561921 7 Li s 102 5.430944 6 Li s - 75 1.779387 5 Li py 133 1.758038 7 Li py - 15 1.108342 1 Li px 134 1.094735 7 Li pz - 17 1.088251 1 Li pz 74 1.063507 5 Li px + 102 5.501886 6 Li s 73 -5.455111 5 Li s + 131 -5.470399 7 Li s 14 5.333428 1 Li s + 75 1.737569 5 Li py 133 1.731145 7 Li py + 15 1.060902 1 Li px 134 1.066133 7 Li pz + 103 -1.060017 6 Li px 17 1.045781 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.886678D-02 - MO Center= 4.4D-03, 2.8D-01, 7.9D-03, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.883377D-02 + MO Center= 9.9D-03, 5.0D-01, 1.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.896302 7 Li px 74 0.886076 5 Li px - 76 0.873293 5 Li pz 134 -0.863412 7 Li pz - 105 -0.554303 6 Li pz 17 0.531073 1 Li pz - 103 0.531758 6 Li px 15 -0.514631 1 Li px + 132 -0.977781 7 Li px 74 0.970040 5 Li px + 76 0.966410 5 Li pz 134 -0.957116 7 Li pz + 105 -0.404322 6 Li pz 103 0.399904 6 Li px + 15 -0.390452 1 Li px 17 0.390228 1 Li pz + 66 -0.101995 5 Li px 124 0.101367 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.775840D-02 - MO Center= 1.9D-02, -6.8D-01, 1.3D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.729224D-02 + MO Center= 1.9D-03, -8.7D-01, -3.8D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.641728 6 Li pz 103 -2.608228 6 Li px - 17 -2.572777 1 Li pz 15 2.533454 1 Li px - 132 -1.823293 7 Li px 74 1.791098 5 Li px - 76 1.782586 5 Li pz 134 -1.748311 7 Li pz - 101 0.768318 6 Li pz 13 -0.756195 1 Li pz + 105 2.730956 6 Li pz 17 -2.706362 1 Li pz + 103 -2.695877 6 Li px 15 2.653029 1 Li px + 74 1.798722 5 Li px 132 -1.806154 7 Li px + 76 1.786275 5 Li pz 134 -1.769705 7 Li pz + 101 0.769155 6 Li pz 13 -0.763989 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.512456D-02 - MO Center= 3.5D-02, -2.4D-01, 3.4D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.489075D-02 + MO Center= 1.4D-02, -1.7D-01, 1.9D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.815855 6 Li s 14 17.629235 1 Li s - 103 4.255859 6 Li px 105 4.201090 6 Li pz - 15 4.160085 1 Li px 17 4.078480 1 Li pz - 16 -2.233960 1 Li py 104 1.954935 6 Li py - 74 -1.319891 5 Li px 132 -1.304562 7 Li px + 14 16.213802 1 Li s 102 -16.221572 6 Li s + 103 4.090377 6 Li px 105 4.049109 6 Li pz + 15 4.007592 1 Li px 17 3.919373 1 Li pz + 16 -2.641568 1 Li py 104 2.359543 6 Li py + 132 -1.428641 7 Li px 74 -1.414524 5 Li px - Vector 27 Occ=0.000000D+00 E=-3.301782D-02 - MO Center= 3.9D-02, 1.3D+00, 1.7D-02, r^2= 7.0D+01 + Vector 27 Occ=0.000000D+00 E=-3.287675D-02 + MO Center= 4.4D-02, 1.4D+00, 1.9D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.620178 1 Li s 73 -9.263693 5 Li s - 131 -9.285873 7 Li s 102 8.839031 6 Li s - 75 2.437400 5 Li py 133 2.423684 7 Li py - 16 1.065800 1 Li py 104 1.015487 6 Li py - 33 0.897933 2 H s 53 0.892876 4 H s + 14 9.342463 1 Li s 131 -9.074280 7 Li s + 73 -8.992628 5 Li s 102 8.652240 6 Li s + 75 2.370182 5 Li py 133 2.360139 7 Li py + 10 -0.985778 1 Li s 16 0.983866 1 Li py + 104 0.984101 6 Li py 98 -0.932283 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.181513D-02 - MO Center= -3.0D-02, -2.0D-01, 7.0D-03, r^2= 7.7D+01 + Vector 28 Occ=0.000000D+00 E=-3.155479D-02 + MO Center= -2.1D-02, -1.3D-01, 1.1D-02, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.461089 5 Li s 131 -18.997051 7 Li s - 76 3.897032 5 Li pz 74 -3.824213 5 Li px - 134 3.835186 7 Li pz 132 -3.770532 7 Li px - 33 0.888310 2 H s 53 -0.870677 4 H s - 133 -0.615329 7 Li py 17 0.570212 1 Li pz + 73 20.229365 5 Li s 131 -20.093553 7 Li s + 76 4.038599 5 Li pz 134 4.009117 7 Li pz + 74 -3.963157 5 Li px 132 -3.959701 7 Li px + 33 0.857954 2 H s 53 -0.858014 4 H s + 15 -0.586692 1 Li px 17 0.581362 1 Li pz - Vector 29 Occ=0.000000D+00 E=-3.123160D-02 - MO Center= -4.6D-01, -9.0D-01, -4.6D-01, r^2= 4.0D+01 + Vector 29 Occ=0.000000D+00 E=-3.113951D-02 + MO Center= -5.3D-02, 4.8D-01, -5.0D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.694921 6 Li s 131 -6.791758 7 Li s - 73 -6.140263 5 Li s 43 -4.901660 3 H s - 150 4.644881 8 H s 10 3.399931 1 Li s - 104 3.410333 6 Li py 16 -1.708045 1 Li py - 132 -1.482911 7 Li px 98 -1.370788 6 Li s + 102 15.385911 6 Li s 131 -15.369703 7 Li s + 73 -15.241524 5 Li s 14 14.346690 1 Li s + 75 2.929469 5 Li py 133 2.903725 7 Li py + 10 2.490390 1 Li s 98 2.279680 6 Li s + 134 2.121663 7 Li pz 74 2.054054 5 Li px - Vector 30 Occ=0.000000D+00 E=-3.118515D-02 - MO Center= 4.9D-01, 1.1D-01, 4.8D-01, r^2= 4.8D+01 + Vector 30 Occ=0.000000D+00 E=-3.074466D-02 + MO Center= 6.0D-02, -1.1D+00, 5.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.736969 1 Li s 131 -11.496877 7 Li s - 73 -11.368518 5 Li s 102 8.281114 6 Li s - 98 3.180309 6 Li s 16 2.624743 1 Li py - 150 -2.615697 8 H s 75 2.275696 5 Li py - 133 2.230354 7 Li py 134 2.008419 7 Li pz + 14 10.105965 1 Li s 102 -10.037500 6 Li s + 150 -5.517511 8 H s 43 5.435221 3 H s + 98 2.810562 6 Li s 10 -2.681419 1 Li s + 104 -2.596964 6 Li py 16 2.468930 1 Li py + 103 1.211095 6 Li px 17 1.201241 1 Li pz - Vector 31 Occ=0.000000D+00 E=-2.735323D-02 - MO Center= 6.6D-02, 2.3D+00, 7.4D-02, r^2= 8.7D+01 + Vector 31 Occ=0.000000D+00 E=-2.719478D-02 + MO Center= 4.4D-02, 2.4D+00, 5.4D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 76.122372 1 Li s 102 -76.331655 6 Li s - 15 8.921911 1 Li px 17 8.809381 1 Li pz - 103 8.758667 6 Li px 105 8.594680 6 Li pz - 104 -5.803285 6 Li py 16 5.218137 1 Li py - 132 3.270112 7 Li px 74 3.244622 5 Li px + 14 76.659425 1 Li s 102 -76.846141 6 Li s + 15 8.946310 1 Li px 17 8.826225 1 Li pz + 103 8.774460 6 Li px 105 8.607057 6 Li pz + 104 -5.764565 6 Li py 16 5.105570 1 Li py + 132 3.285168 7 Li px 74 3.262788 5 Li px - Vector 32 Occ=0.000000D+00 E=-2.300374D-02 - MO Center= -4.2D-02, -2.3D+00, -5.9D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.312964D-02 + MO Center= -5.0D-02, -2.5D+00, -6.1D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.657313 6 Li s 73 -37.804065 5 Li s - 14 37.186095 1 Li s 131 -37.102839 7 Li s - 104 7.174751 6 Li py 16 6.937622 1 Li py - 75 5.885540 5 Li py 133 5.692566 7 Li py - 134 3.552357 7 Li pz 74 3.508743 5 Li px + 102 39.198347 6 Li s 14 38.667626 1 Li s + 73 -38.453317 5 Li s 131 -38.413166 7 Li s + 104 7.300542 6 Li py 16 7.066338 1 Li py + 75 5.813768 5 Li py 133 5.766039 7 Li py + 15 3.655307 1 Li px 134 3.644571 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.206777D-02 - MO Center= -6.3D-02, -1.9D+00, -7.3D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.205544D-02 + MO Center= -5.5D-02, -1.9D+00, -6.3D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.223669 7 Li s 73 26.377800 5 Li s - 133 6.184169 7 Li py 75 -6.067083 5 Li py - 17 4.364548 1 Li pz 15 -4.237634 1 Li px - 103 -4.227504 6 Li px 105 4.205869 6 Li pz - 127 -2.776940 7 Li s 69 2.752582 5 Li s + 131 -28.929121 7 Li s 73 28.749175 5 Li s + 75 -6.267598 5 Li py 133 6.279754 7 Li py + 17 4.493304 1 Li pz 15 -4.401498 1 Li px + 105 4.404790 6 Li pz 103 -4.341620 6 Li px + 69 2.902409 5 Li s 127 -2.907285 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.706429D-02 - MO Center= 5.5D-03, -3.8D-01, 4.7D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.660444D-02 + MO Center= 1.7D-03, -3.4D-01, 4.5D-04, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.114877 6 Li pz 103 -5.050630 6 Li px - 17 -4.957983 1 Li pz 15 4.870558 1 Li px - 132 -3.727797 7 Li px 76 3.665707 5 Li pz - 74 3.563109 5 Li px 134 -3.493015 7 Li pz - 13 1.005786 1 Li pz 101 -1.003724 6 Li pz + 105 5.155354 6 Li pz 103 -5.101546 6 Li px + 17 -5.058861 1 Li pz 15 4.946005 1 Li px + 132 -3.730560 7 Li px 76 3.679799 5 Li pz + 74 3.636475 5 Li px 134 -3.575875 7 Li pz + 101 -1.025285 6 Li pz 13 1.019509 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.452448D-02 - MO Center= -1.5D-02, -1.0D+00, -1.9D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.431997D-02 + MO Center= -1.4D-02, -1.0D+00, -1.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.128131 1 Li s 102 -23.838712 6 Li s - 103 5.961303 6 Li px 105 5.868714 6 Li pz - 15 5.808167 1 Li px 17 5.649573 1 Li pz - 16 -5.152511 1 Li py 104 4.812297 6 Li py - 76 -2.240243 5 Li pz 134 -2.208034 7 Li pz + 14 23.368530 1 Li s 102 -23.131414 6 Li s + 103 5.879900 6 Li px 105 5.842522 6 Li pz + 15 5.729888 1 Li px 17 5.608400 1 Li pz + 16 -5.303013 1 Li py 104 4.915753 6 Li py + 132 -2.326017 7 Li px 74 -2.280092 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.329015D-02 - MO Center= 4.1D-02, 6.5D-01, 4.1D-03, r^2= 7.1D+01 + Vector 36 Occ=0.000000D+00 E=-1.312215D-02 + MO Center= 4.5D-02, 1.8D+00, 3.4D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 42.728008 5 Li s 131 -42.369983 7 Li s - 134 7.135691 7 Li pz 74 -7.071143 5 Li px - 76 6.954952 5 Li pz 132 -6.842959 7 Li px - 75 -4.201312 5 Li py 133 4.070526 7 Li py - 69 3.046183 5 Li s 127 -3.052636 7 Li s + 73 47.412299 5 Li s 131 -47.357584 7 Li s + 134 7.604468 7 Li pz 74 -7.462082 5 Li px + 76 7.354417 5 Li pz 132 -7.243815 7 Li px + 75 -5.422564 5 Li py 133 5.335082 7 Li py + 15 -2.681785 1 Li px 17 2.679659 1 Li pz - Vector 37 Occ=0.000000D+00 E=-1.173155D-02 - MO Center= 4.5D-02, 2.0D+00, 3.7D-02, r^2= 4.7D+01 + Vector 37 Occ=0.000000D+00 E=-1.165422D-02 + MO Center= 2.2D-02, 7.5D-01, 8.5D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.508293 5 Li s 131 -21.376424 7 Li s - 69 -6.878261 5 Li s 127 6.863120 7 Li s - 75 -4.532716 5 Li py 133 4.485002 7 Li py - 33 -3.829123 2 H s 53 3.808703 4 H s - 134 2.512547 7 Li pz 71 2.496908 5 Li py + 69 7.431150 5 Li s 73 -7.378841 5 Li s + 127 -7.405994 7 Li s 131 7.164291 7 Li s + 33 3.482825 2 H s 53 -3.478955 4 H s + 75 3.091432 5 Li py 133 -3.052795 7 Li py + 71 -2.633012 5 Li py 129 2.611999 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.043082D-02 - MO Center= -8.2D-02, -1.9D+00, -8.0D-02, r^2= 5.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.030490D-02 + MO Center= -1.5D-02, -3.2D-02, -2.2D-03, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.176461 1 Li s 131 -29.344446 7 Li s - 73 -28.882825 5 Li s 102 28.085839 6 Li s - 104 5.725722 6 Li py 16 5.574111 1 Li py - 133 4.247031 7 Li py 33 4.224639 2 H s - 53 4.234569 4 H s 75 4.227360 5 Li py + 14 36.114077 1 Li s 73 -35.003682 5 Li s + 131 -35.162404 7 Li s 102 34.189273 6 Li s + 104 6.354381 6 Li py 16 6.235401 1 Li py + 75 5.546246 5 Li py 133 5.531188 7 Li py + 98 -4.689134 6 Li s 10 -4.523342 1 Li s - Vector 39 Occ=0.000000D+00 E=-9.094602D-03 - MO Center= 3.6D-02, 2.6D+00, 1.0D-01, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-9.391715D-03 + MO Center= 5.4D-03, 1.0D+00, 3.2D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.733025 1 Li s 131 -18.572500 7 Li s - 73 -18.187361 5 Li s 102 17.244783 6 Li s - 69 5.414022 5 Li s 127 5.428251 7 Li s - 98 -4.088659 6 Li s 10 -3.795085 1 Li s - 133 3.593183 7 Li py 75 3.573091 5 Li py + 127 5.344610 7 Li s 69 5.301389 5 Li s + 33 -2.178575 2 H s 53 -2.155039 4 H s + 14 1.908942 1 Li s 98 -1.691197 6 Li s + 131 -1.648197 7 Li s 10 -1.630658 1 Li s + 71 -1.632968 5 Li py 129 -1.632073 7 Li py - Vector 40 Occ=0.000000D+00 E= 4.633777D-05 - MO Center= 2.2D-02, -7.0D-01, 1.8D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 2.472884D-05 + MO Center= 3.0D-03, -6.6D-01, 3.4D-04, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.822452 1 Li s 102 -103.290689 6 Li s - 15 12.815682 1 Li px 17 12.640098 1 Li pz - 103 12.550970 6 Li px 105 12.296642 6 Li pz - 10 10.397289 1 Li s 98 -9.761709 6 Li s - 104 -8.282480 6 Li py 16 7.297896 1 Li py + 14 105.303190 1 Li s 102 -105.755907 6 Li s + 15 13.031423 1 Li px 17 12.865757 1 Li pz + 103 12.781286 6 Li px 105 12.541125 6 Li pz + 10 10.304668 1 Li s 98 -10.005342 6 Li s + 104 -8.427176 6 Li py 16 7.377917 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.890813D-03 - MO Center= -6.6D-02, -1.7D+00, -7.5D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.995113D-03 + MO Center= -4.8D-02, -1.8D+00, -5.6D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.499382 6 Li s 73 -13.958893 5 Li s - 131 -13.969139 7 Li s 14 9.662885 1 Li s - 98 6.597434 6 Li s 69 -6.195721 5 Li s - 127 -6.205421 7 Li s 10 5.545469 1 Li s - 100 3.395219 6 Li py 12 3.218187 1 Li py + 102 14.547196 6 Li s 73 -12.503581 5 Li s + 131 -12.519867 7 Li s 14 10.708727 1 Li s + 98 6.528722 6 Li s 69 -6.430874 5 Li s + 127 -6.435778 7 Li s 10 6.066094 1 Li s + 100 3.393183 6 Li py 12 3.288757 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.158381D-02 - MO Center= 5.4D-03, 1.3D-01, 6.7D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.141010D-02 + MO Center= 3.1D-03, 1.2D-01, 3.3D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.932089 7 Li px 72 0.924726 5 Li pz - 70 0.888865 5 Li px 130 -0.883328 7 Li pz - 132 0.715352 7 Li px 76 -0.702308 5 Li pz - 74 -0.688948 5 Li px 134 0.669886 7 Li pz - 101 -0.660884 6 Li pz 13 0.656752 1 Li pz + 128 -0.923075 7 Li px 72 0.905580 5 Li pz + 70 0.899304 5 Li px 130 -0.880105 7 Li pz + 132 0.698180 7 Li px 74 -0.684194 5 Li px + 76 -0.687259 5 Li pz 134 0.676633 7 Li pz + 13 0.664933 1 Li pz 101 -0.662155 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.324973D-02 - MO Center= 1.7D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.288577D-02 + MO Center= 2.2D-02, 1.3D+00, 2.5D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 20.938127 5 Li s 131 -20.876475 7 Li s - 127 4.599542 7 Li s 69 -4.555755 5 Li s - 76 3.785607 5 Li pz 134 3.793032 7 Li pz - 74 -3.749980 5 Li px 132 -3.737678 7 Li px - 33 -3.141600 2 H s 53 3.133766 4 H s + 73 20.806049 5 Li s 131 -20.816285 7 Li s + 69 -4.478598 5 Li s 127 4.473594 7 Li s + 76 3.780310 5 Li pz 134 3.791772 7 Li pz + 74 -3.719955 5 Li px 132 -3.711294 7 Li px + 33 -3.089532 2 H s 53 3.089947 4 H s - Vector 44 Occ=0.000000D+00 E= 2.421805D-02 - MO Center= -1.9D-04, -9.1D-01, -5.5D-03, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.439435D-02 + MO Center= -1.8D-02, -9.2D-01, -2.3D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.670402 1 Li s 102 -55.880719 6 Li s - 98 -15.390659 6 Li s 10 15.308250 1 Li s - 15 5.930408 1 Li px 17 5.852601 1 Li pz - 103 5.804681 6 Li px 105 5.687696 6 Li pz - 11 5.025007 1 Li px 99 4.989925 6 Li px + 14 58.086278 1 Li s 102 -57.887184 6 Li s + 10 15.907396 1 Li s 98 -15.884675 6 Li s + 15 6.164384 1 Li px 17 6.088293 1 Li pz + 103 6.007287 6 Li px 105 5.889929 6 Li pz + 11 5.166918 1 Li px 13 5.095229 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.709161D-02 - MO Center= 5.9D-03, 2.9D-01, -2.2D-03, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.716783D-02 + MO Center= 1.5D-02, 3.8D-01, 1.3D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.447328 6 Li s 14 24.019330 1 Li s - 73 -23.829483 5 Li s 131 -23.909688 7 Li s - 69 -9.535710 5 Li s 127 -9.514229 7 Li s - 10 5.538488 1 Li s 98 5.521868 6 Li s - 104 4.310615 6 Li py 16 4.135308 1 Li py + 102 23.903123 6 Li s 14 23.415340 1 Li s + 73 -23.331955 5 Li s 131 -23.329323 7 Li s + 69 -9.160119 5 Li s 127 -9.164035 7 Li s + 98 5.377380 6 Li s 10 5.243358 1 Li s + 104 4.141430 6 Li py 16 3.984896 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.842996D-02 - MO Center= 1.1D-02, 3.6D-01, 1.0D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.837171D-02 + MO Center= 3.7D-02, 3.8D-01, -2.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.929594 5 Li s 127 4.930004 7 Li s - 102 -4.293321 6 Li s 14 -3.557217 1 Li s - 131 3.102851 7 Li s 73 3.066948 5 Li s - 98 -2.979148 6 Li s 10 -2.726648 1 Li s - 43 2.685414 3 H s 150 2.576112 8 H s + 127 5.034422 7 Li s 69 4.970565 5 Li s + 102 -3.525406 6 Li s 14 -3.302626 1 Li s + 98 -3.188051 6 Li s 10 -3.045845 1 Li s + 131 2.887506 7 Li s 43 2.695491 3 H s + 150 2.605039 8 H s 71 -2.480307 5 Li py - Vector 47 Occ=0.000000D+00 E= 3.951882D-02 - MO Center= 7.2D-03, 3.6D-01, 1.3D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 3.878118D-02 + MO Center= -2.2D-02, 3.9D-01, 4.1D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.925013 5 Li s 131 -27.987270 7 Li s - 33 -5.169758 2 H s 53 5.179568 4 H s - 75 -3.997971 5 Li py 133 3.974031 7 Li py - 69 3.409127 5 Li s 127 -3.415491 7 Li s - 134 3.239112 7 Li pz 74 -3.160253 5 Li px + 73 28.007104 5 Li s 131 -28.042195 7 Li s + 33 -4.918896 2 H s 53 4.897697 4 H s + 75 -3.995699 5 Li py 133 3.984461 7 Li py + 69 3.814213 5 Li s 127 -3.751839 7 Li s + 134 3.195593 7 Li pz 74 -3.128987 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.084093D-02 - MO Center= 3.0D-02, 6.6D-01, 3.1D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.104259D-02 + MO Center= 2.1D-02, 5.8D-01, 2.6D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.620413 5 Li s 127 8.622305 7 Li s - 102 -8.140629 6 Li s 14 -6.999144 1 Li s - 73 6.337750 5 Li s 131 6.354776 7 Li s - 43 -4.033351 3 H s 150 -3.979009 8 H s - 104 -1.900385 6 Li py 33 -1.825023 2 H s + 69 9.350163 5 Li s 127 9.352841 7 Li s + 102 -8.416775 6 Li s 14 -7.877263 1 Li s + 73 6.935321 5 Li s 131 6.847042 7 Li s + 43 -4.238972 3 H s 150 -4.167447 8 H s + 104 -1.984543 6 Li py 33 -1.947591 2 H s - Vector 49 Occ=0.000000D+00 E= 5.067811D-02 - MO Center= -2.4D-02, -1.3D-01, -2.6D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.138860D-02 + MO Center= -1.8D-02, -1.2D-01, -1.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -17.716696 1 Li s 98 -16.915903 6 Li s - 102 16.971129 6 Li s 10 16.814252 1 Li s - 43 -4.349470 3 H s 150 4.327771 8 H s - 100 -4.213667 6 Li py 12 3.945722 1 Li py - 16 -3.266047 1 Li py 104 3.201361 6 Li py + 14 -18.181295 1 Li s 10 17.680266 1 Li s + 98 -17.664839 6 Li s 102 17.636314 6 Li s + 43 -4.355495 3 H s 150 4.329245 8 H s + 100 -4.275202 6 Li py 12 4.025291 1 Li py + 16 -3.240062 1 Li py 104 3.231617 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.020606D-02 - MO Center= -1.9D-01, -4.8D-01, -1.8D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.062280D-02 + MO Center= -9.3D-02, -4.5D-01, -1.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.599406 1 Li pz 15 -2.540375 1 Li px - 13 -2.477657 1 Li pz 11 2.435687 1 Li px - 105 -2.306454 6 Li pz 103 2.283645 6 Li px - 101 2.090297 6 Li pz 99 -2.067568 6 Li px - 74 -1.810169 5 Li px 134 1.788327 7 Li pz + 17 2.575653 1 Li pz 15 -2.538486 1 Li px + 13 -2.423056 1 Li pz 105 -2.432972 6 Li pz + 11 2.391594 1 Li px 103 2.389314 6 Li px + 101 2.235843 6 Li pz 99 -2.188607 6 Li px + 74 -1.832569 5 Li px 134 1.805479 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.211421D-02 - MO Center= 1.4D-01, -1.8D+00, 1.3D-01, r^2= 2.8D+01 + Vector 51 Occ=0.000000D+00 E= 6.251464D-02 + MO Center= 5.7D-02, -1.6D+00, 4.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.171617 5 Li s 131 -12.182433 7 Li s - 69 -7.688337 5 Li s 127 7.669358 7 Li s - 33 4.315739 2 H s 53 -4.294637 4 H s - 101 -2.614705 6 Li pz 99 2.520184 6 Li px - 75 -2.339135 5 Li py 133 2.331137 7 Li py + 73 13.596813 5 Li s 131 -13.609939 7 Li s + 69 -8.061844 5 Li s 127 8.065874 7 Li s + 33 4.304423 2 H s 53 -4.311267 4 H s + 99 2.473528 6 Li px 101 -2.479895 6 Li pz + 75 -2.431978 5 Li py 133 2.423741 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.258191D-02 - MO Center= 3.4D-03, -1.3D+00, -4.7D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.283537D-02 + MO Center= -6.7D-03, -1.2D+00, -4.5D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.851803 6 Li s 14 30.762214 1 Li s - 98 15.087664 6 Li s 10 -14.576693 1 Li s - 150 5.432465 8 H s 43 -5.264070 3 H s - 103 4.228537 6 Li px 15 4.146520 1 Li px - 105 4.118343 6 Li pz 17 4.042274 1 Li pz + 102 -30.179987 6 Li s 14 29.208938 1 Li s + 98 14.761138 6 Li s 10 -14.354367 1 Li s + 150 5.709254 8 H s 43 -5.567112 3 H s + 103 3.961661 6 Li px 105 3.909314 6 Li pz + 15 3.877142 1 Li px 17 3.853302 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.903835D-02 - MO Center= -2.0D-02, -1.1D+00, -2.8D-02, r^2= 2.2D+01 + Vector 53 Occ=0.000000D+00 E= 6.925750D-02 + MO Center= -1.8D-02, -1.0D+00, -2.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 14.473750 6 Li s 73 -13.560320 5 Li s - 131 -13.615271 7 Li s 14 13.083785 1 Li s - 69 9.426860 5 Li s 127 9.448308 7 Li s - 33 -6.571528 2 H s 53 -6.584173 4 H s - 98 -5.993165 6 Li s 10 -5.535243 1 Li s + 14 21.364411 1 Li s 73 -20.778165 5 Li s + 131 -20.784091 7 Li s 102 20.573908 6 Li s + 69 15.617349 5 Li s 127 15.626943 7 Li s + 10 -12.117093 1 Li s 98 -12.008064 6 Li s + 43 -4.425171 3 H s 150 -4.074713 8 H s - Vector 54 Occ=0.000000D+00 E= 7.028739D-02 - MO Center= -2.8D-03, -3.9D-01, -2.0D-02, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 6.961821D-02 + MO Center= -1.3D-02, -4.6D-01, -1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.966459 1 Li s 73 -19.803421 5 Li s - 131 -19.561900 7 Li s 102 17.480381 6 Li s - 10 -16.615160 1 Li s 69 16.222933 5 Li s - 127 16.190930 7 Li s 98 -15.957725 6 Li s - 33 6.719040 2 H s 43 -6.723755 3 H s + 14 14.949432 1 Li s 73 -13.125920 5 Li s + 131 -13.139496 7 Li s 10 -12.635805 1 Li s + 98 -11.999385 6 Li s 102 11.254691 6 Li s + 69 10.895972 5 Li s 127 10.905619 7 Li s + 33 8.549919 2 H s 53 8.538962 4 H s - Vector 55 Occ=0.000000D+00 E= 7.276309D-02 - MO Center= -1.5D-02, 3.5D-01, 5.9D-04, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.196187D-02 + MO Center= -9.4D-03, 2.7D-01, -6.1D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.541055 6 Li s 14 29.312621 1 Li s - 43 7.338389 3 H s 150 -6.607510 8 H s - 103 4.733465 6 Li px 15 4.645614 1 Li px - 105 4.588269 6 Li pz 17 4.497696 1 Li pz - 98 4.114571 6 Li s 10 -2.381245 1 Li s + 102 -32.190154 6 Li s 14 31.016864 1 Li s + 43 7.095238 3 H s 150 -6.463809 8 H s + 103 4.914660 6 Li px 15 4.836654 1 Li px + 105 4.845815 6 Li pz 17 4.760772 1 Li pz + 98 4.692068 6 Li s 10 -3.251691 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.306695D-02 - MO Center= -2.9D-03, -3.3D-01, -4.2D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.369262D-02 + MO Center= -7.7D-03, -4.2D-01, -1.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -14.996189 7 Li s 73 14.887211 5 Li s - 134 2.666306 7 Li pz 74 -2.643244 5 Li px - 76 2.608033 5 Li pz 132 -2.616036 7 Li px - 14 2.559920 1 Li s 102 -2.450692 6 Li s - 33 2.155420 2 H s 53 -2.152111 4 H s + 73 14.395351 5 Li s 131 -14.384850 7 Li s + 134 2.637484 7 Li pz 76 2.611709 5 Li pz + 74 -2.589277 5 Li px 132 -2.567669 7 Li px + 53 -1.789307 4 H s 33 1.777929 2 H s + 71 -1.530365 5 Li py 129 1.530886 7 Li py - Vector 57 Occ=0.000000D+00 E= 8.534875D-02 - MO Center= 2.9D-03, 8.1D-01, 7.2D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.460969D-02 + MO Center= 8.3D-03, 7.8D-01, 1.2D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.915380 5 Li s 131 -15.976128 7 Li s - 69 -7.345278 5 Li s 127 7.344611 7 Li s - 33 -5.566323 2 H s 53 5.587778 4 H s - 71 2.638069 5 Li py 129 -2.624523 7 Li py - 75 -2.469513 5 Li py 133 2.454915 7 Li py + 73 16.466531 5 Li s 131 -16.501062 7 Li s + 69 -7.184259 5 Li s 127 7.208210 7 Li s + 33 -5.631111 2 H s 53 5.645955 4 H s + 71 2.619240 5 Li py 129 -2.608853 7 Li py + 75 -2.533168 5 Li py 133 2.514260 7 Li py - Vector 58 Occ=0.000000D+00 E= 9.987721D-02 - MO Center= 8.7D-03, -3.4D-01, 1.2D-02, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 1.003162D-01 + MO Center= 5.3D-03, -3.2D-01, 4.4D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.946447 1 Li s 73 -10.140033 5 Li s - 102 10.105474 6 Li s 131 -10.128774 7 Li s - 69 -10.053917 5 Li s 127 -10.073541 7 Li s - 33 5.886416 2 H s 53 5.872490 4 H s - 43 4.480179 3 H s 150 4.336205 8 H s + 14 10.473020 1 Li s 102 10.351080 6 Li s + 69 -10.166938 5 Li s 127 -10.177450 7 Li s + 73 -10.021354 5 Li s 131 -10.021013 7 Li s + 33 6.119483 2 H s 53 6.116014 4 H s + 43 4.568763 3 H s 150 4.462495 8 H s - Vector 59 Occ=0.000000D+00 E= 1.109155D-01 - MO Center= -1.9D-02, -5.0D-01, -2.1D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.113391D-01 + MO Center= -1.2D-02, -4.6D-01, -1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.315248 6 Li s 14 46.817229 1 Li s - 10 11.965996 1 Li s 98 -11.865797 6 Li s - 15 5.317258 1 Li px 17 5.246471 1 Li pz - 103 5.236753 6 Li px 105 5.125978 6 Li pz - 104 -4.273521 6 Li py 11 4.071430 1 Li px + 14 48.338203 1 Li s 102 -48.524888 6 Li s + 10 12.209789 1 Li s 98 -12.163579 6 Li s + 15 5.457815 1 Li px 17 5.393056 1 Li pz + 103 5.337638 6 Li px 105 5.233867 6 Li pz + 104 -4.331583 6 Li py 11 4.127206 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.237324D-01 - MO Center= 8.5D-04, 8.9D-03, 1.8D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.248572D-01 + MO Center= -2.8D-04, 7.4D-02, 1.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.782288 6 Li s 73 -4.139414 5 Li s - 131 -4.112758 7 Li s 14 3.684493 1 Li s - 69 -3.406575 5 Li s 127 -3.413719 7 Li s - 98 2.924082 6 Li s 10 2.652243 1 Li s - 65 2.267520 5 Li s 123 2.266637 7 Li s + 102 4.650040 6 Li s 73 -4.292735 5 Li s + 131 -4.299248 7 Li s 14 4.139553 1 Li s + 69 -3.167554 5 Li s 127 -3.178721 7 Li s + 65 2.493929 5 Li s 123 2.498471 7 Li s + 98 2.432846 6 Li s 96 -2.330980 6 Li py - Vector 61 Occ=0.000000D+00 E= 1.652501D-01 - MO Center= -2.0D-03, -5.7D-01, -5.3D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.657823D-01 + MO Center= -6.8D-03, -6.2D-01, -9.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.128063 6 Li s 73 -8.180627 5 Li s - 131 -8.193039 7 Li s 14 7.802382 1 Li s - 69 -5.857386 5 Li s 127 -5.856462 7 Li s - 98 4.618829 6 Li s 10 4.256389 1 Li s - 100 2.547560 6 Li py 12 2.414823 1 Li py + 102 8.537252 6 Li s 14 8.029187 1 Li s + 73 -7.993218 5 Li s 131 -8.005503 7 Li s + 69 -6.346702 5 Li s 127 -6.350347 7 Li s + 98 5.010549 6 Li s 10 4.839676 1 Li s + 100 2.680942 6 Li py 12 2.566571 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.707620D-01 - MO Center= 7.8D-03, 4.4D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.711953D-01 + MO Center= 9.0D-03, 4.9D-01, 9.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.799231 5 Li dxy 145 -0.793228 7 Li dyz - 142 -0.767733 7 Li dxy 87 0.751838 5 Li dyz - 88 0.436023 5 Li dzz 141 -0.432041 7 Li dxx - 83 -0.399686 5 Li dxx 146 0.396417 7 Li dzz - 116 0.293629 6 Li dyz 28 -0.288504 1 Li dyz + 84 0.793969 5 Li dxy 145 -0.784443 7 Li dyz + 142 -0.761895 7 Li dxy 87 0.744311 5 Li dyz + 88 0.460621 5 Li dzz 141 -0.457266 7 Li dxx + 83 -0.425362 5 Li dxx 146 0.421496 7 Li dzz + 116 0.263411 6 Li dyz 113 -0.259231 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.884065D-01 - MO Center= -1.8D-02, -7.4D-01, -2.2D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.899697D-01 + MO Center= -2.4D-02, -7.1D-01, -2.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.420963 1 Li s 102 -4.411206 6 Li s - 98 2.711076 6 Li s 10 -2.509896 1 Li s - 42 2.277131 3 H s 149 -2.272017 8 H s - 150 -1.830145 8 H s 43 1.812896 3 H s - 27 -0.844519 1 Li dyy 115 0.836143 6 Li dyy + 14 5.155371 1 Li s 102 -5.166003 6 Li s + 98 2.707927 6 Li s 10 -2.502201 1 Li s + 42 2.343844 3 H s 149 -2.324867 8 H s + 43 1.889895 3 H s 150 -1.891793 8 H s + 27 -0.874983 1 Li dyy 115 0.860060 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.951398D-01 - MO Center= -1.8D-02, -2.7D-01, -1.9D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.950877D-01 + MO Center= -8.2D-03, -3.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.646634 6 Li pz 95 -0.630207 6 Li px - 9 -0.595290 1 Li pz 7 0.582327 1 Li px - 28 0.572497 1 Li dyz 25 -0.560740 1 Li dxy - 88 0.543153 5 Li dzz 141 -0.543887 7 Li dxx - 116 -0.526279 6 Li dyz 83 -0.521625 5 Li dxx + 97 0.660478 6 Li pz 95 -0.651072 6 Li px + 9 -0.645014 1 Li pz 7 0.637829 1 Li px + 28 0.579791 1 Li dyz 25 -0.566276 1 Li dxy + 116 -0.542216 6 Li dyz 113 0.537638 6 Li dxy + 83 -0.513685 5 Li dxx 146 0.513700 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.969548D-01 - MO Center= 1.7D-02, 3.3D-01, 1.6D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.971787D-01 + MO Center= 7.5D-03, 3.4D-01, 7.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.268409 2 H s 53 -3.283412 4 H s - 73 -3.251693 5 Li s 131 3.260159 7 Li s - 127 -1.070508 7 Li s 69 1.061811 5 Li s - 65 0.849299 5 Li s 123 -0.848101 7 Li s - 52 -0.835207 4 H s 32 0.823748 2 H s + 73 -3.427961 5 Li s 131 3.434129 7 Li s + 33 3.325287 2 H s 53 -3.330783 4 H s + 69 1.016190 5 Li s 127 -1.003726 7 Li s + 32 0.939033 2 H s 52 -0.936863 4 H s + 65 0.900106 5 Li s 123 -0.898302 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.231192D-01 - MO Center= -7.8D-03, -5.0D-01, -9.0D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.245322D-01 + MO Center= -7.7D-03, -4.7D-01, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.101812 5 Li s 131 -7.112583 7 Li s - 33 -5.436287 2 H s 53 5.433167 4 H s - 69 -2.162964 5 Li s 127 2.152389 7 Li s - 32 -1.935986 2 H s 52 1.921478 4 H s - 65 -1.680534 5 Li s 123 1.684158 7 Li s + 73 6.776220 5 Li s 131 -6.783629 7 Li s + 33 -5.057825 2 H s 53 5.065587 4 H s + 69 -1.977253 5 Li s 127 1.985697 7 Li s + 52 1.893880 4 H s 32 -1.883090 2 H s + 65 -1.613141 5 Li s 123 1.612294 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.318781D-01 - MO Center= 9.2D-03, -4.2D-01, 7.3D-03, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.311013D-01 + MO Center= 1.5D-02, -4.1D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.118172 6 Li s 10 6.896123 1 Li s - 32 -5.740431 2 H s 52 -5.749205 4 H s - 69 -5.499395 5 Li s 127 -5.501187 7 Li s - 53 -3.480905 4 H s 33 -3.459815 2 H s - 125 -2.377294 7 Li py 67 -2.357990 5 Li py + 98 6.993685 6 Li s 10 6.939538 1 Li s + 32 -5.691567 2 H s 52 -5.686287 4 H s + 69 -5.656821 5 Li s 127 -5.647967 7 Li s + 33 -3.103151 2 H s 53 -3.102769 4 H s + 125 -2.463627 7 Li py 67 -2.445529 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.492502D-01 - MO Center= -2.6D-02, -2.4D-01, -3.1D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.475926D-01 + MO Center= -2.2D-02, -1.4D-01, -2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.999033 1 Li s 73 -7.445657 5 Li s - 131 -7.436321 7 Li s 102 7.081588 6 Li s - 65 2.379146 5 Li s 123 2.378911 7 Li s - 126 -1.998502 7 Li pz 96 -1.983233 6 Li py - 66 -1.958467 5 Li px 68 1.933780 5 Li pz + 14 8.948749 1 Li s 73 -8.448527 5 Li s + 131 -8.470374 7 Li s 102 8.009578 6 Li s + 65 3.294555 5 Li s 123 3.303241 7 Li s + 126 -2.746511 7 Li pz 66 -2.690793 5 Li px + 68 2.648565 5 Li pz 124 2.620088 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.518317D-01 - MO Center= 1.0D-02, -8.6D-01, 5.4D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.522889D-01 + MO Center= 7.5D-04, -8.8D-01, -3.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.545249 6 Li s 14 30.074542 1 Li s - 94 7.518518 6 Li s 6 -7.392278 1 Li s - 95 -5.814347 6 Li px 7 -5.782226 1 Li px - 9 -5.701215 1 Li pz 97 -5.714984 6 Li pz - 15 3.290352 1 Li px 17 3.248285 1 Li pz + 102 -31.665675 6 Li s 14 31.349084 1 Li s + 94 7.773132 6 Li s 6 -7.693787 1 Li s + 7 -5.945230 1 Li px 95 -5.943414 6 Li px + 9 -5.858969 1 Li pz 97 -5.835543 6 Li pz + 15 3.411988 1 Li px 17 3.369544 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.560580D-01 - MO Center= -2.6D-03, 2.5D-01, -3.2D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.563411D-01 + MO Center= -3.1D-03, 1.6D-01, -1.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.277218 5 Li s 127 7.270728 7 Li s - 10 -3.234633 1 Li s 73 -3.084961 5 Li s - 131 -3.085422 7 Li s 43 -3.052099 3 H s - 14 3.027983 1 Li s 98 -3.023881 6 Li s - 65 2.992465 5 Li s 123 2.993631 7 Li s + 69 7.790035 5 Li s 127 7.798138 7 Li s + 10 -3.430931 1 Li s 98 -3.261950 6 Li s + 43 -3.038533 3 H s 150 -2.923216 8 H s + 33 -2.696529 2 H s 53 -2.701464 4 H s + 65 2.594724 5 Li s 123 2.596960 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.687328D-01 - MO Center= -3.9D-02, 7.3D-02, -3.8D-02, r^2= 1.3D+01 + Vector 71 Occ=0.000000D+00 E= 2.666389D-01 + MO Center= 7.6D-03, 8.1D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 3.957185 5 Li s 131 -3.957091 7 Li s - 127 -2.966975 7 Li s 69 2.928151 5 Li s - 53 1.796890 4 H s 33 -1.777439 2 H s - 72 1.528832 5 Li pz 128 -1.525493 7 Li px - 143 0.956564 7 Li dxz 85 -0.933968 5 Li dxz + 131 -6.035098 7 Li s 73 6.004790 5 Li s + 69 4.374802 5 Li s 127 -4.369367 7 Li s + 33 -2.450161 2 H s 53 2.441931 4 H s + 72 1.821519 5 Li pz 128 -1.794533 7 Li px + 130 1.761906 7 Li pz 70 -1.729339 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.694186D-01 - MO Center= 4.9D-02, 1.2D-01, 5.1D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.686358D-01 + MO Center= -2.4D-03, -6.0D-01, -5.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.127545 7 Li s 73 4.098078 5 Li s - 69 3.024674 5 Li s 127 -3.009589 7 Li s - 33 -1.843537 2 H s 53 1.832498 4 H s - 130 1.560799 7 Li pz 70 -1.548342 5 Li px - 85 -0.980670 5 Li dxz 143 0.965661 7 Li dxz + 24 1.044996 1 Li dxx 29 -1.042309 1 Li dzz + 112 1.042578 6 Li dxx 117 -1.044344 6 Li dzz + 70 -0.588721 5 Li px 130 0.587388 7 Li pz + 73 0.498822 5 Li s 131 -0.498182 7 Li s + 9 -0.383565 1 Li pz 7 0.377879 1 Li px - Vector 73 Occ=0.000000D+00 E= 2.916895D-01 - MO Center= -1.2D-01, 3.2D-01, -1.2D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.907651D-01 + MO Center= -5.4D-02, 4.1D-01, -5.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.046677 1 Li s 102 -8.632182 6 Li s - 73 -5.390443 5 Li s 131 -5.356963 7 Li s - 6 -4.187085 1 Li s 7 -3.528383 1 Li px - 9 -3.490771 1 Li pz 65 3.476372 5 Li s - 123 3.478526 7 Li s 8 -3.312745 1 Li py + 14 10.910904 1 Li s 73 -6.880364 5 Li s + 131 -6.900105 7 Li s 65 4.278396 5 Li s + 123 4.285359 7 Li s 8 -3.770519 1 Li py + 126 -3.635148 7 Li pz 66 -3.566880 5 Li px + 96 -3.526856 6 Li py 68 3.235770 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.926413D-01 - MO Center= 1.2D-01, 1.4D-01, 1.2D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.925200D-01 + MO Center= 5.5D-02, -4.4D-02, 5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.230450 6 Li s 14 -14.028266 1 Li s - 94 -4.804054 6 Li s 73 -4.220628 5 Li s - 131 -4.233616 7 Li s 95 3.931955 6 Li px - 97 3.857473 6 Li pz 98 -3.458609 6 Li s - 96 -3.135051 6 Li py 43 3.084686 3 H s + 102 23.280333 6 Li s 14 -20.498502 1 Li s + 94 -4.907653 6 Li s 6 4.085653 1 Li s + 95 4.088673 6 Li px 97 4.013131 6 Li pz + 98 -3.932922 6 Li s 7 3.561038 1 Li px + 9 3.505707 1 Li pz 10 3.491153 1 Li s - Vector 75 Occ=0.000000D+00 E= 2.995334D-01 - MO Center= -1.3D-02, -1.2D-01, -1.4D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.000197D-01 + MO Center= -1.3D-02, -1.1D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.266105 1 Li s 102 -8.902592 6 Li s - 10 -7.651760 1 Li s 98 7.657734 6 Li s - 149 -3.402552 8 H s 42 3.106926 3 H s - 6 -1.725173 1 Li s 7 -1.622020 1 Li px - 9 -1.602075 1 Li pz 95 -1.519171 6 Li px + 14 9.057612 1 Li s 102 -8.819390 6 Li s + 10 -7.969230 1 Li s 98 7.987206 6 Li s + 149 -3.418002 8 H s 42 3.179021 3 H s + 6 -1.709390 1 Li s 7 -1.594051 1 Li px + 9 -1.573183 1 Li pz 11 -1.529587 1 Li px - Vector 76 Occ=0.000000D+00 E= 3.150413D-01 - MO Center= 2.7D-02, 2.0D-01, 2.5D-02, r^2= 9.6D+00 + Vector 76 Occ=0.000000D+00 E= 3.163238D-01 + MO Center= 2.3D-02, 3.8D-01, 2.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.816707 5 Li s 127 4.814670 7 Li s - 14 4.403607 1 Li s 73 -4.340857 5 Li s - 102 4.359507 6 Li s 131 -4.294745 7 Li s - 43 -4.069072 3 H s 150 -3.962107 8 H s - 10 -3.529890 1 Li s 98 -3.075313 6 Li s + 69 5.247038 5 Li s 127 5.264590 7 Li s + 43 -4.585119 3 H s 150 -4.446803 8 H s + 10 -3.600199 1 Li s 14 3.585207 1 Li s + 131 -3.469160 7 Li s 73 -3.438916 5 Li s + 102 3.445386 6 Li s 98 -3.097847 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.279375D-01 - MO Center= -8.2D-03, -5.8D-01, -7.5D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.242827D-01 + MO Center= -3.3D-03, -3.8D-01, -7.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.768787 5 Li s 131 -8.777486 7 Li s - 32 3.707685 2 H s 52 -3.690061 4 H s - 97 -2.987970 6 Li pz 95 2.956188 6 Li px - 9 -2.930473 1 Li pz 7 2.888657 1 Li px - 68 -2.009211 5 Li pz 126 -2.004530 7 Li pz + 73 11.209978 5 Li s 131 -11.224058 7 Li s + 97 -3.111961 6 Li pz 9 -3.078331 1 Li pz + 95 3.058913 6 Li px 7 3.023837 1 Li px + 32 2.768053 2 H s 52 -2.767194 4 H s + 126 -2.390775 7 Li pz 66 2.353217 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.405141D-01 - MO Center= 2.9D-03, 1.3D+00, 9.6D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.403937D-01 + MO Center= 7.9D-03, 1.1D+00, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.937580 5 Li s 131 -9.955573 7 Li s - 32 -4.804642 2 H s 52 4.811513 4 H s - 67 4.239258 5 Li py 125 -4.231758 7 Li py - 65 -3.908590 5 Li s 123 3.912020 7 Li s - 69 -2.406265 5 Li s 127 2.409015 7 Li s + 73 8.211238 5 Li s 131 -8.226139 7 Li s + 32 -5.208500 2 H s 52 5.210177 4 H s + 67 3.993280 5 Li py 125 -3.989863 7 Li py + 65 -3.815103 5 Li s 123 3.814882 7 Li s + 69 -2.454028 5 Li s 127 2.448883 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.562949D-01 - MO Center= -1.2D-01, -5.3D-01, -1.3D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.585766D-01 + MO Center= -1.2D-01, -4.5D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.146033 7 Li s 73 7.106014 5 Li s - 69 -3.645764 5 Li s 127 3.631833 7 Li s - 65 -2.261155 5 Li s 123 2.261438 7 Li s - 52 -1.884778 4 H s 32 1.874997 2 H s - 68 -1.807762 5 Li pz 124 1.767976 7 Li px + 73 7.112814 5 Li s 131 -7.067326 7 Li s + 69 -3.743021 5 Li s 127 3.746196 7 Li s + 65 -2.318717 5 Li s 123 2.320950 7 Li s + 68 -1.804315 5 Li pz 124 1.788217 7 Li px + 126 -1.582806 7 Li pz 66 1.561534 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.604044D-01 - MO Center= 1.1D-01, -6.1D-01, 1.1D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.602534D-01 + MO Center= 1.1D-01, -5.5D-01, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.679274 7 Li s 99 -1.300006 6 Li px - 101 1.273254 6 Li pz 103 1.136172 6 Li px - 9 1.109583 1 Li pz 11 1.087081 1 Li px - 7 -1.070703 1 Li px 13 -1.067252 1 Li pz - 105 -1.056161 6 Li pz 15 -0.862486 1 Li px + 101 -1.384825 6 Li pz 99 1.344266 6 Li px + 9 -1.301252 1 Li pz 7 1.291897 1 Li px + 73 1.295440 5 Li s 131 -1.158547 7 Li s + 105 1.151404 6 Li pz 13 1.136998 1 Li pz + 103 -1.141308 6 Li px 11 -1.124826 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.616442D-01 - MO Center= -4.0D-02, -2.8D-01, -7.9D-02, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.633856D-01 + MO Center= -6.5D-02, 6.9D-02, -4.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.959293 1 Li s 73 -8.291544 5 Li s - 131 -8.109486 7 Li s 102 5.973377 6 Li s - 53 3.318638 4 H s 98 -3.315205 6 Li s - 33 3.296464 2 H s 32 -2.518190 2 H s - 52 -2.487774 4 H s 67 -2.480497 5 Li py + 14 16.045981 1 Li s 102 -14.903748 6 Li s + 98 -3.853401 6 Li s 10 3.422612 1 Li s + 15 2.362177 1 Li px 17 2.326523 1 Li pz + 103 2.222553 6 Li px 105 2.210505 6 Li pz + 12 1.820891 1 Li py 100 -1.772997 6 Li py - Vector 82 Occ=0.000000D+00 E= 3.628601D-01 - MO Center= 7.3D-02, 3.2D-02, 1.0D-01, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.643461D-01 + MO Center= 8.4D-02, -3.4D-01, 8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.107690 6 Li s 14 -12.739624 1 Li s - 10 -4.574318 1 Li s 98 3.476386 6 Li s - 103 -2.404894 6 Li px 105 -2.372666 6 Li pz - 131 -2.191498 7 Li s 73 -2.044439 5 Li s - 15 -1.998021 1 Li px 17 -1.925344 1 Li pz + 102 11.303684 6 Li s 73 -8.443862 5 Li s + 131 -8.475312 7 Li s 14 6.209401 1 Li s + 33 3.311348 2 H s 53 3.304763 4 H s + 10 -2.575425 1 Li s 32 -2.494759 2 H s + 52 -2.485600 4 H s 67 -2.479876 5 Li py - Vector 83 Occ=0.000000D+00 E= 3.682862D-01 - MO Center= -6.6D-03, 7.5D-01, 2.5D-03, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.662227D-01 + MO Center= -8.3D-03, 8.0D-01, -5.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.586639 1 Li s 73 -7.011744 5 Li s - 131 -6.996117 7 Li s 102 5.815627 6 Li s - 42 3.223441 3 H s 149 3.017048 8 H s - 67 -2.121361 5 Li py 125 -2.128506 7 Li py - 98 -1.993882 6 Li s 94 -1.448994 6 Li s + 14 8.998472 1 Li s 73 -6.901282 5 Li s + 131 -6.895366 7 Li s 102 5.191516 6 Li s + 42 3.396124 3 H s 149 3.157522 8 H s + 67 -2.236147 5 Li py 125 -2.242522 7 Li py + 98 -1.690887 6 Li s 94 -1.369706 6 Li s - Vector 84 Occ=0.000000D+00 E= 3.876537D-01 - MO Center= -1.2D-03, -6.6D-01, -7.9D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.880425D-01 + MO Center= -2.6D-03, -6.7D-01, -5.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.685778 6 Li s 33 -3.181709 2 H s - 53 -3.193408 4 H s 14 3.112137 1 Li s - 73 -3.027396 5 Li s 131 -3.032654 7 Li s - 6 -2.452304 1 Li s 94 -2.273623 6 Li s - 10 -1.907119 1 Li s 127 1.425724 7 Li s + 102 3.492696 6 Li s 33 -3.232433 2 H s + 53 -3.237222 4 H s 14 3.015345 1 Li s + 73 -2.904285 5 Li s 131 -2.888761 7 Li s + 6 -2.555295 1 Li s 10 -2.473665 1 Li s + 94 -2.190971 6 Li s 69 1.543866 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.896135D-01 - MO Center= -3.1D-02, -6.6D-01, -4.4D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.889853D-01 + MO Center= -3.5D-02, -6.6D-01, -3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -8.412380 6 Li s 10 8.243857 1 Li s - 8 3.346261 1 Li py 96 -3.271752 6 Li py - 149 -2.893497 8 H s 42 2.540321 3 H s - 11 2.453788 1 Li px 13 2.417647 1 Li pz - 99 2.394241 6 Li px 101 2.359054 6 Li pz + 98 -8.852442 6 Li s 10 8.533325 1 Li s + 8 3.363894 1 Li py 96 -3.348753 6 Li py + 149 -2.799946 8 H s 11 2.542286 1 Li px + 13 2.499914 1 Li pz 99 2.422997 6 Li px + 101 2.382058 6 Li pz 42 2.338464 3 H s - Vector 86 Occ=0.000000D+00 E= 3.959750D-01 - MO Center= -3.9D-03, 4.9D-01, 6.0D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.956594D-01 + MO Center= 5.6D-03, 4.3D-01, 4.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.825444 5 Li px 126 -1.804170 7 Li pz - 124 -1.679301 7 Li px 68 1.634971 5 Li pz - 116 1.371980 6 Li dyz 113 -1.358816 6 Li dxy - 97 1.344130 6 Li pz 95 -1.323818 6 Li px - 28 -1.231621 1 Li dyz 25 1.204653 1 Li dxy + 66 1.813434 5 Li px 126 -1.786537 7 Li pz + 124 -1.766338 7 Li px 68 1.740489 5 Li pz + 116 1.392336 6 Li dyz 113 -1.371252 6 Li dxy + 28 -1.342310 1 Li dyz 25 1.318091 1 Li dxy + 97 1.295756 6 Li pz 95 -1.269724 6 Li px - Vector 87 Occ=0.000000D+00 E= 3.996844D-01 - MO Center= -7.1D-03, -2.1D-01, -2.0D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 3.992295D-01 + MO Center= -5.9D-03, -2.9D-01, -7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.460174 2 H s 52 -6.474860 4 H s - 9 -2.383240 1 Li pz 7 2.352362 1 Li px - 97 -2.127939 6 Li pz 95 2.091264 6 Li px - 33 -1.848768 2 H s 53 1.829354 4 H s - 24 1.225873 1 Li dxx 29 -1.224605 1 Li dzz + 32 6.965425 2 H s 52 -6.980438 4 H s + 9 -2.419351 1 Li pz 7 2.384891 1 Li px + 97 -2.330075 6 Li pz 95 2.288283 6 Li px + 33 -1.766819 2 H s 53 1.771578 4 H s + 24 1.309705 1 Li dxx 29 -1.311259 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.117634D-01 - MO Center= 1.4D-02, -6.2D-01, 1.3D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.121429D-01 + MO Center= 2.1D-02, -4.4D-01, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.795712 6 Li s 149 -3.583681 8 H s - 42 3.379929 3 H s 10 -3.248280 1 Li s - 14 -2.451754 1 Li s 102 2.210671 6 Li s - 150 1.850201 8 H s 43 -1.485064 3 H s - 27 1.220920 1 Li dyy 66 1.192535 5 Li px + 149 -4.000590 8 H s 42 3.829869 3 H s + 98 3.443254 6 Li s 14 -2.911693 1 Li s + 10 -2.880563 1 Li s 102 2.621501 6 Li s + 150 2.073425 8 H s 43 -1.684709 3 H s + 66 1.272813 5 Li px 126 1.261323 7 Li pz - Vector 89 Occ=0.000000D+00 E= 4.174423D-01 - MO Center= -2.2D-02, -4.0D-01, -2.5D-02, r^2= 8.8D+00 + Vector 89 Occ=0.000000D+00 E= 4.167582D-01 + MO Center= -1.2D-02, -3.2D-01, -1.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.215579 5 Li s 131 -4.189495 7 Li s - 53 3.751003 4 H s 33 -3.718501 2 H s - 32 -3.586642 2 H s 52 3.567867 4 H s - 67 1.818787 5 Li py 125 -1.825450 7 Li py - 144 1.505498 7 Li dyy 86 -1.496725 5 Li dyy + 33 3.652413 2 H s 53 -3.651788 4 H s + 32 3.476368 2 H s 52 -3.485271 4 H s + 73 -3.433329 5 Li s 131 3.444843 7 Li s + 67 -1.965634 5 Li py 125 1.957154 7 Li py + 86 1.666310 5 Li dyy 144 -1.654442 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.212511D-01 - MO Center= -1.0D-02, 2.6D-01, -7.9D-03, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.202366D-01 + MO Center= -2.0D-02, 2.4D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.351582 5 Li s 127 11.368377 7 Li s - 10 -7.256726 1 Li s 98 -6.984646 6 Li s - 43 -5.568316 3 H s 150 -5.335514 8 H s - 130 -2.349929 7 Li pz 70 -2.303527 5 Li px - 72 2.277996 5 Li pz 123 2.275334 7 Li s + 69 11.534280 5 Li s 127 11.543166 7 Li s + 10 -7.394695 1 Li s 98 -7.047887 6 Li s + 43 -5.727988 3 H s 150 -5.450641 8 H s + 130 -2.403592 7 Li pz 65 2.373192 5 Li s + 70 -2.357071 5 Li px 123 2.368705 7 Li s - Vector 91 Occ=0.000000D+00 E= 4.355894D-01 - MO Center= -2.2D-02, -1.4D-01, -3.0D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.366610D-01 + MO Center= -1.4D-02, -1.2D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.945929 1 Li s 69 -2.952906 5 Li s - 127 -2.931025 7 Li s 98 2.740748 6 Li s - 42 -2.426643 3 H s 149 -2.364545 8 H s - 14 -2.329179 1 Li s 73 2.297370 5 Li s - 131 2.256004 7 Li s 102 -2.122442 6 Li s + 10 2.754902 1 Li s 98 2.651995 6 Li s + 69 -2.628090 5 Li s 127 -2.628371 7 Li s + 42 -2.595948 3 H s 14 -2.560163 1 Li s + 149 -2.530746 8 H s 73 2.513640 5 Li s + 131 2.507365 7 Li s 102 -2.376193 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.364851D-01 - MO Center= -2.1D-02, -7.8D-01, -2.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.393766D-01 + MO Center= -1.6D-02, -7.4D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -3.286235 6 Li px 97 3.282869 6 Li pz - 7 3.218327 1 Li px 9 -3.224226 1 Li pz - 116 2.110649 6 Li dyz 113 -2.014971 6 Li dxy - 28 -2.001946 1 Li dyz 25 1.914512 1 Li dxy - 68 1.644645 5 Li pz 126 -1.639709 7 Li pz + 97 3.379810 6 Li pz 9 -3.359830 1 Li pz + 7 3.303762 1 Li px 95 -3.316697 6 Li px + 116 2.136168 6 Li dyz 113 -2.092917 6 Li dxy + 25 2.004110 1 Li dxy 28 -2.006885 1 Li dyz + 24 1.632903 1 Li dxx 29 -1.640195 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.539144D-01 - MO Center= 1.1D-02, 6.6D-01, 1.5D-02, r^2= 9.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.506819D-01 + MO Center= 1.2D-02, 6.2D-01, 1.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 5.072951 3 H s 150 -4.745097 8 H s - 42 -3.241114 3 H s 96 -2.923788 6 Li py - 149 2.924979 8 H s 8 2.883711 1 Li py - 115 -2.015316 6 Li dyy 98 1.962935 6 Li s - 27 1.897904 1 Li dyy 102 -1.538360 6 Li s + 43 5.074241 3 H s 150 -4.823506 8 H s + 42 -3.317828 3 H s 149 3.104179 8 H s + 96 -2.723898 6 Li py 8 2.698091 1 Li py + 98 2.436323 6 Li s 115 -1.992383 6 Li dyy + 10 -1.970969 1 Li s 27 1.887699 1 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.582786D-01 - MO Center= 7.6D-03, -2.2D-01, 8.4D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.579924D-01 + MO Center= 1.2D-03, -2.5D-01, 1.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.792014 5 Li s 131 -4.794124 7 Li s - 32 4.214092 2 H s 52 -4.218319 4 H s - 67 -3.580815 5 Li py 125 3.567885 7 Li py - 69 -2.923693 5 Li s 127 2.937659 7 Li s - 86 2.564998 5 Li dyy 144 -2.555554 7 Li dyy + 73 5.126648 5 Li s 131 -5.133390 7 Li s + 32 3.554330 2 H s 52 -3.557100 4 H s + 67 -3.405534 5 Li py 125 3.391228 7 Li py + 69 -3.030111 5 Li s 127 3.040085 7 Li s + 86 2.406215 5 Li dyy 144 -2.396759 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.719921D-01 - MO Center= -1.7D-02, -7.0D-01, -1.8D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.704426D-01 + MO Center= -1.5D-02, -6.3D-01, -1.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.294866 2 H s 52 5.297828 4 H s - 33 -3.739219 2 H s 53 -3.730994 4 H s - 10 2.924675 1 Li s 98 2.805071 6 Li s - 14 -2.787188 1 Li s 102 -2.764876 6 Li s - 73 2.698862 5 Li s 42 2.677091 3 H s + 32 5.107693 2 H s 52 5.109744 4 H s + 33 -3.891998 2 H s 53 -3.885556 4 H s + 102 -3.015892 6 Li s 42 2.983041 3 H s + 14 -2.953763 1 Li s 149 2.916436 8 H s + 73 2.893048 5 Li s 131 2.890529 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.875504D-01 - MO Center= 3.8D-03, -4.4D-02, 3.4D-03, r^2= 8.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.873899D-01 + MO Center= 2.5D-03, -1.3D-01, 1.7D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.282009 1 Li s 102 -7.305645 6 Li s - 149 4.238501 8 H s 42 -4.193463 3 H s - 6 2.933317 1 Li s 94 -2.865921 6 Li s - 43 2.760194 3 H s 150 -2.635112 8 H s - 8 -2.593687 1 Li py 10 2.574744 1 Li s + 14 7.522058 1 Li s 102 -7.533277 6 Li s + 42 -3.969965 3 H s 149 3.987727 8 H s + 6 2.924671 1 Li s 94 -2.897525 6 Li s + 8 -2.793372 1 Li py 96 2.695240 6 Li py + 10 2.678438 1 Li s 98 -2.567619 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.186687D-01 - MO Center= 1.9D-02, 3.7D-01, 2.0D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.204935D-01 + MO Center= 1.3D-02, 3.4D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.418146 6 Li s 67 4.080516 5 Li py - 125 4.052303 7 Li py 73 4.031352 5 Li s - 131 4.027400 7 Li s 14 -3.604351 1 Li s - 96 3.478170 6 Li py 8 3.179989 1 Li py - 126 2.722140 7 Li pz 66 2.661071 5 Li px + 102 4.446011 6 Li s 73 -4.143655 5 Li s + 131 -4.142410 7 Li s 67 -4.084297 5 Li py + 125 -4.056607 7 Li py 14 3.798059 1 Li s + 96 -3.635473 6 Li py 8 -3.363461 1 Li py + 126 -2.941627 7 Li pz 66 -2.875594 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.694054D-01 + MO Center= -1.8D-02, -8.7D-01, -2.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.780116 1 Li s 102 -21.580495 6 Li s + 7 -6.945177 1 Li px 9 -6.846694 1 Li pz + 95 -6.801192 6 Li px 97 -6.679681 6 Li pz + 6 -6.445939 1 Li s 94 6.402142 6 Li s + 26 -3.957781 1 Li dxz 114 3.848115 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.163728D-01 + MO Center= 5.6D-03, 3.9D-01, 8.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.616594 5 Li s 131 -11.653763 7 Li s + 126 -4.081218 7 Li pz 66 3.990010 5 Li px + 68 -3.909704 5 Li pz 124 3.872543 7 Li px + 67 3.736795 5 Li py 125 -3.704842 7 Li py + 143 -2.766877 7 Li dxz 85 2.746312 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.464729D-01 + MO Center= -1.1D-04, 1.1D-01, -1.5D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.481547 1 Li s 102 8.368062 6 Li s + 73 -8.251738 5 Li s 131 -8.230668 7 Li s + 65 4.497186 5 Li s 123 4.503132 7 Li s + 96 -3.824234 6 Li py 8 -3.693346 1 Li py + 126 -3.362782 7 Li pz 66 -3.311976 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.816439D-01 + MO Center= 2.9D-02, 1.0D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.525316 2 H s 52 -3.528511 4 H s + 67 -2.411758 5 Li py 125 2.401898 7 Li py + 73 -2.089767 5 Li s 131 2.085836 7 Li s + 86 1.668773 5 Li dyy 144 -1.655559 7 Li dyy + 145 -1.503104 7 Li dyz 84 1.470830 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.175413D-01 + MO Center= 5.0D-03, 1.8D-01, 5.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.148256 1 Li s 94 3.100881 6 Li s + 69 -2.497585 5 Li s 127 -2.497705 7 Li s + 42 2.405130 3 H s 149 2.288478 8 H s + 102 2.065146 6 Li s 126 1.880798 7 Li pz + 68 -1.861336 5 Li pz 66 1.850631 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.329004D-01 + MO Center= -4.7D-03, 4.3D-01, -5.1D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.815791 6 Li pz 95 -0.804617 6 Li px + 9 -0.800600 1 Li pz 7 0.787661 1 Li px + 24 0.616886 1 Li dxx 29 -0.616992 1 Li dzz + 49 -0.598581 3 H pz 47 0.588334 3 H px + 156 0.586008 8 H pz 154 -0.576097 8 H px + + Vector 104 Occ=0.000000D+00 E= 8.510439D-01 + MO Center= -5.5D-03, -6.5D-01, -9.5D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.651150 6 Li s 14 -2.528919 1 Li s + 98 -2.395554 6 Li s 10 2.322392 1 Li s + 94 1.449770 6 Li s 6 -1.390537 1 Li s + 43 -1.376614 3 H s 150 1.333380 8 H s + 115 -1.195339 6 Li dyy 27 1.116970 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.522410D-01 + MO Center= 7.1D-03, -6.8D-01, 3.4D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.636816 2 H s 52 -2.640276 4 H s + 97 -0.854502 6 Li pz 95 0.841566 6 Li px + 127 -0.838713 7 Li s 69 0.834219 5 Li s + 9 -0.777629 1 Li pz 7 0.768924 1 Li px + 112 -0.751783 6 Li dxx 117 0.744560 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.817343D-01 + MO Center= -1.0D-02, -2.7D-02, -9.9D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.887359 1 Li pz 7 0.872176 1 Li px + 29 -0.869613 1 Li dzz 24 0.864294 1 Li dxx + 97 0.818394 6 Li pz 112 0.816530 6 Li dxx + 117 -0.818526 6 Li dzz 95 -0.803333 6 Li px + 49 0.514277 3 H pz 156 -0.510583 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.122800D-01 + MO Center= 2.0D-02, 9.5D-01, 2.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.484190 6 Li s 73 -3.332270 5 Li s + 131 -3.333628 7 Li s 14 3.308248 1 Li s + 43 -2.169890 3 H s 150 -2.106857 8 H s + 149 1.610623 8 H s 42 1.496013 3 H s + 69 1.443067 5 Li s 127 1.444512 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.541188D-01 + MO Center= -7.1D-03, -3.3D-01, -9.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.598648 2 H s 52 -4.606751 4 H s + 65 2.014769 5 Li s 123 -2.016825 7 Li s + 33 -1.912394 2 H s 53 1.915332 4 H s + 67 -1.380924 5 Li py 125 1.367316 7 Li py + 85 -1.191905 5 Li dxz 143 1.195787 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.651203D-01 + MO Center= 2.4D-02, 1.0D+00, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.668659 1 Li s 102 -14.541975 6 Li s + 42 2.844161 3 H s 149 -2.812948 8 H s + 7 -2.464599 1 Li px 9 -2.431888 1 Li pz + 95 -2.279753 6 Li px 97 -2.232195 6 Li pz + 96 1.905543 6 Li py 8 -1.801149 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.692099D-01 + MO Center= -1.2D-02, -4.9D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.345563 6 Li s 69 2.190457 5 Li s + 127 2.190018 7 Li s 94 -2.077861 6 Li s + 6 -1.804003 1 Li s 33 -1.222472 2 H s + 53 -1.224325 4 H s 10 -1.005550 1 Li s + 73 -0.937804 5 Li s 131 -0.938258 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.061909D+00 + MO Center= 1.1D-03, -8.8D-02, 1.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.485414 2 H s 52 4.483785 4 H s + 65 -3.895844 5 Li s 123 -3.895508 7 Li s + 69 2.673346 5 Li s 127 2.676916 7 Li s + 10 -2.374504 1 Li s 98 -2.364696 6 Li s + 149 1.829641 8 H s 42 1.793394 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.083416D+00 + MO Center= -1.4D-02, -8.4D-01, -1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.553885 5 Li s 127 1.554868 7 Li s + 108 -1.210558 6 Li dxz 20 -1.190200 1 Li dxz + 98 -1.162600 6 Li s 10 -1.147844 1 Li s + 43 -0.975618 3 H s 150 -0.944390 8 H s + 26 0.919108 1 Li dxz 114 0.911759 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.116183D+00 + MO Center= 1.3D-02, 5.2D-01, 1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.352652 1 Li s 102 -6.265398 6 Li s + 41 2.834086 3 H s 148 -2.844150 8 H s + 6 2.641496 1 Li s 94 -2.594486 6 Li s + 10 1.636674 1 Li s 98 -1.624680 6 Li s + 149 -1.439186 8 H s 42 1.396260 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.144561D+00 + MO Center= 2.5D-03, -5.4D-01, -8.2D-04, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.723655 1 Li dyz 110 0.716554 6 Li dyz + 19 0.708233 1 Li dxy 107 -0.708617 6 Li dxy + 116 -0.519882 6 Li dyz 136 -0.521937 7 Li dxy + 81 0.514313 5 Li dyz 28 0.511047 1 Li dyz + 78 0.510393 5 Li dxy 113 0.512692 6 Li dxy + + Vector 115 Occ=0.000000D+00 E= 1.157465D+00 + MO Center= 1.1D-01, 3.9D-01, 1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.841240 1 Li s 102 -3.668474 6 Li s + 98 -2.789368 6 Li s 94 -1.819399 6 Li s + 10 1.759261 1 Li s 41 -1.408335 3 H s + 148 1.337022 8 H s 150 1.080071 8 H s + 115 1.069436 6 Li dyy 43 -1.015198 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.158840D+00 + MO Center= -1.0D-01, -1.6D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.944444 1 Li s 102 -3.947519 6 Li s + 94 3.522610 6 Li s 73 3.152114 5 Li s + 131 3.134741 7 Li s 10 2.970544 1 Li s + 65 -2.512892 5 Li s 123 -2.470017 7 Li s + 14 -2.362811 1 Li s 98 2.049756 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.166873D+00 + MO Center= -2.4D-02, -4.5D-02, -2.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.047875 5 Li s 123 -5.072488 7 Li s + 127 -2.433761 7 Li s 69 2.420274 5 Li s + 131 2.011435 7 Li s 73 -1.983105 5 Li s + 141 1.462239 7 Li dxx 88 -1.451952 5 Li dzz + 83 -1.438912 5 Li dxx 146 1.432873 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.201028D+00 + MO Center= 6.4D-03, -1.9D-01, 6.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.088164 6 Li dyz 113 -1.064579 6 Li dxy + 9 -1.052269 1 Li pz 97 1.051276 6 Li pz + 7 1.041040 1 Li px 28 -1.031206 1 Li dyz + 95 -1.030975 6 Li px 25 1.024139 1 Li dxy + 142 0.874647 7 Li dxy 87 -0.862510 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.214701D+00 + MO Center= 2.6D-03, 3.0D-01, 5.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.655153 4 H s 33 1.645242 2 H s + 126 -1.237996 7 Li pz 68 -1.227565 5 Li pz + 66 1.210738 5 Li px 124 1.213579 7 Li px + 131 -1.188461 7 Li s 73 1.179677 5 Li s + 32 1.101981 2 H s 52 -1.099052 4 H s + + Vector 120 Occ=0.000000D+00 E= 1.231671D+00 + MO Center= -4.6D-03, -9.6D-01, -1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.028578 6 Li s 14 5.857904 1 Li s + 94 3.692431 6 Li s 6 -3.669304 1 Li s + 98 3.181995 6 Li s 10 -2.999402 1 Li s + 96 1.707847 6 Li py 95 -1.568404 6 Li px + 7 -1.558540 1 Li px 9 -1.541219 1 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.234531D+00 + MO Center= -1.5D-04, 6.3D-01, 1.4D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.563161 5 Li s 127 5.564591 7 Li s + 65 3.445385 5 Li s 123 3.447570 7 Li s + 10 -3.182779 1 Li s 43 -3.090441 3 H s + 98 -3.052918 6 Li s 150 -2.957827 8 H s + 14 2.163767 1 Li s 32 1.984526 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.283677D+00 + MO Center= -1.7D-02, -3.9D-01, -1.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.573877 2 H s 53 2.570291 4 H s + 32 -1.967822 2 H s 52 -1.966996 4 H s + 94 1.377930 6 Li s 14 1.344521 1 Li s + 6 1.294447 1 Li s 73 -1.188227 5 Li s + 131 -1.194031 7 Li s 102 1.028550 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.294276D+00 + MO Center= 2.1D-02, 6.1D-01, 3.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.589557 7 Li dxx 77 0.584799 5 Li dxx + 140 -0.586508 7 Li dzz 82 -0.582697 5 Li dzz + 154 0.561714 8 H px 156 -0.564168 8 H pz + 49 0.524404 3 H pz 47 -0.511477 3 H px + 23 -0.337240 1 Li dzz 18 0.332976 1 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.299660D+00 + MO Center= 5.2D-03, -3.8D-01, -8.4D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.159980 1 Li s 102 -3.163508 6 Li s + 94 1.751846 6 Li s 6 -1.638377 1 Li s + 96 1.091940 6 Li py 8 -1.034553 1 Li py + 10 -0.786412 1 Li s 98 0.733941 6 Li s + 148 -0.714930 8 H s 41 0.693504 3 H s + + Vector 125 Occ=0.000000D+00 E= 1.307941D+00 + MO Center= -1.7D-02, 2.0D-01, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.374040 5 Li s 123 -1.375926 7 Li s + 69 -0.962815 5 Li s 127 0.963749 7 Li s + 79 -0.954088 5 Li dxz 137 0.950787 7 Li dxz + 33 -0.806106 2 H s 53 0.805139 4 H s + 32 0.706891 2 H s 52 -0.706186 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.351263D+00 + MO Center= -2.0D-02, -1.0D+00, -2.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.642005 6 Li s 6 6.604183 1 Li s + 115 2.285444 6 Li dyy 27 -2.248109 1 Li dyy + 98 -1.946075 6 Li s 10 1.913312 1 Li s + 114 -1.628781 6 Li dxz 26 1.588741 1 Li dxz + 29 -1.415766 1 Li dzz 117 1.404432 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.368359D+00 + MO Center= 2.6D-03, -4.5D-01, -6.1D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.581795 6 Li dxx 111 -0.581790 6 Li dzz + 18 0.576945 1 Li dxx 23 -0.576344 1 Li dzz + 78 0.507435 5 Li dxy 139 -0.499909 7 Li dyz + 136 -0.486449 7 Li dxy 81 0.475641 5 Li dyz + 37 -0.458207 2 H px 57 0.451134 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.385674D+00 + MO Center= -3.2D-03, -5.0D-02, 4.1D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.615897 1 Li s 94 1.501357 6 Li s + 14 -1.340552 1 Li s 131 1.283607 7 Li s + 73 1.276806 5 Li s 102 -1.269160 6 Li s + 65 -1.113593 5 Li s 123 -1.112282 7 Li s + 32 -0.887852 2 H s 52 -0.888625 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.442362D+00 + MO Center= 6.5D-03, 1.0D+00, 1.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.190340 3 H s 148 -5.142665 8 H s + 14 -3.151507 1 Li s 102 2.843618 6 Li s + 150 2.667719 8 H s 154 2.539884 8 H px + 43 -2.521201 3 H s 47 2.521157 3 H px + 156 2.500062 8 H pz 49 2.481241 3 H pz + + Vector 130 Occ=0.000000D+00 E= 1.451429D+00 + MO Center= 3.7D-02, -3.0D-01, -7.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.577533 1 Li s 94 3.460463 6 Li s + 123 2.943011 7 Li s 65 2.787250 5 Li s + 127 -1.971573 7 Li s 69 -1.913215 5 Li s + 102 -1.792085 6 Li s 10 1.653284 1 Li s + 131 1.630293 7 Li s 98 1.563837 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.453270D+00 + MO Center= -3.6D-02, -4.6D-01, 3.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.548647 5 Li s 131 -4.445619 7 Li s + 65 2.478819 5 Li s 123 -2.275522 7 Li s + 33 -1.494712 2 H s 53 1.488941 4 H s + 86 -1.434827 5 Li dyy 144 1.331798 7 Li dyy + 83 -1.324019 5 Li dxx 88 -1.304969 5 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.479181D+00 + MO Center= -6.0D-04, 9.6D-02, -4.5D-04, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.673630 5 Li s 123 -1.675206 7 Li s + 80 -0.958351 5 Li dyy 138 0.952109 7 Li dyy + 83 -0.747794 5 Li dxx 146 0.749156 7 Li dzz + 88 -0.745232 5 Li dzz 141 0.745552 7 Li dxx + 38 -0.657367 2 H py 58 0.660310 4 H py + + Vector 133 Occ=0.000000D+00 E= 1.577829D+00 + MO Center= -1.5D-03, 1.1D-01, -1.0D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.965045 5 Li s 123 12.966334 7 Li s + 6 11.030721 1 Li s 94 10.969667 6 Li s + 86 -4.774214 5 Li dyy 144 -4.774235 7 Li dyy + 83 -4.479638 5 Li dxx 88 -4.496522 5 Li dzz + 141 -4.489069 7 Li dxx 146 -4.490073 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.636025D+00 + MO Center= 1.5D-02, 7.9D-01, 1.4D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.532266 5 Li s 123 -16.510586 7 Li s + 86 -6.614801 5 Li dyy 144 6.596948 7 Li dyy + 83 -6.304339 5 Li dxx 146 6.315225 7 Li dzz + 88 -6.283200 5 Li dzz 141 6.263659 7 Li dxx + 61 -3.105126 5 Li s 119 3.100764 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.683070D+00 + MO Center= 1.2D-02, -5.1D-01, 1.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.180886 6 Li s 6 13.752001 1 Li s + 65 -8.928928 5 Li s 123 -8.967388 7 Li s + 115 -5.889704 6 Li dyy 27 -5.623893 1 Li dyy + 112 -5.541875 6 Li dxx 117 -5.538061 6 Li dzz + 24 -5.365486 1 Li dxx 29 -5.370600 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.700554D+00 + MO Center= -4.4D-02, -1.2D+00, -4.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.364959 1 Li s 102 -15.289621 6 Li s + 6 13.889966 1 Li s 94 -13.476696 6 Li s + 24 -6.655695 1 Li dxx 29 -6.633507 1 Li dzz + 112 6.472571 6 Li dxx 117 6.445028 6 Li dzz + 27 -6.057752 1 Li dyy 115 5.930682 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.240577D+00 + MO Center= 4.3D-02, 1.5D+00, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.193330 8 H s 41 5.157419 3 H s + 149 2.518685 8 H s 42 -2.498387 3 H s + 94 2.466540 6 Li s 6 -2.382736 1 Li s + 150 -1.508834 8 H s 43 1.472813 3 H s + 154 1.276773 8 H px 47 1.268937 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.369699D+00 + MO Center= 2.2D-02, 1.2D+00, 2.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.011543 3 H s 149 1.917615 8 H s + 32 -1.587987 2 H s 52 -1.592734 4 H s + 41 -1.544937 3 H s 148 -1.412061 8 H s + 43 -1.310744 3 H s 69 1.290249 5 Li s + 127 1.292368 7 Li s 150 -1.256371 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.464202D+00 + MO Center= -1.2D-02, -5.2D-01, -9.7D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.142623 6 Li s 32 -2.084927 2 H s + 52 -2.077411 4 H s 14 2.059261 1 Li s + 73 -2.067943 5 Li s 131 -2.065767 7 Li s + 31 2.005504 2 H s 51 1.999570 4 H s + 33 1.568279 2 H s 53 1.564550 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.475413D+00 + MO Center= -1.4D-02, -8.2D-01, -2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.187002 2 H s 52 -3.192446 4 H s + 31 -2.131653 2 H s 51 2.136741 4 H s + 73 1.853014 5 Li s 131 -1.859823 7 Li s + 33 -1.197836 2 H s 53 1.200643 4 H s + 30 1.168236 2 H s 50 -1.170883 4 H s + + Vector 141 Occ=0.000000D+00 E= 3.181420D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.787393 1 Li s 69 1.715836 5 Li s + 127 1.717028 7 Li s 73 -1.677159 5 Li s + 131 -1.680319 7 Li s 102 1.554533 6 Li s + 10 -1.222774 1 Li s 98 -1.217711 6 Li s + 43 -1.177212 3 H s 150 -1.118633 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.466614D+00 + MO Center= -1.6D-02, -8.7D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.565740 1 Li s 102 1.568128 6 Li s + 6 1.537953 1 Li s 94 -1.517751 6 Li s + 98 1.064319 6 Li s 10 -1.041454 1 Li s + 34 -0.656230 2 H px 54 -0.657895 4 H px + 36 -0.646351 2 H pz 56 -0.646822 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.484745D+00 + MO Center= -1.9D-02, -8.8D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665184 2 H px 54 -0.662541 4 H px + 36 0.652873 2 H pz 56 -0.653578 4 H pz + 97 0.600845 6 Li pz 9 -0.595684 1 Li pz + 37 -0.594578 2 H px 57 0.591908 4 H px + 95 -0.592119 6 Li px 7 0.585525 1 Li px + + Vector 144 Occ=0.000000D+00 E= 3.526105D+00 + MO Center= -2.1D-02, -9.0D-01, -1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.357438 5 Li s 123 -1.361977 7 Li s + 73 -0.962355 5 Li s 131 0.964487 7 Li s + 35 -0.820221 2 H py 55 0.820853 4 H py + 38 0.802539 2 H py 58 -0.803351 4 H py + 67 -0.559603 5 Li py 125 0.559489 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.536568D+00 + MO Center= -6.7D-03, -5.4D-01, -1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.135457 5 Li s 123 1.129743 7 Li s + 32 -0.912205 2 H s 52 -0.913808 4 H s + 35 0.855540 2 H py 55 0.859357 4 H py + 42 0.828989 3 H s 149 0.818276 8 H s + 58 -0.803330 4 H py 38 -0.799184 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.592957D+00 + MO Center= -1.7D-02, -6.8D-01, -1.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.701619 2 H s 52 -1.699703 4 H s + 65 1.138764 5 Li s 123 -1.135084 7 Li s + 56 0.572157 4 H pz 34 -0.565513 2 H px + 36 0.553828 2 H pz 54 -0.543608 4 H px + 33 -0.522220 2 H s 53 0.518788 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.597151D+00 + MO Center= 7.7D-03, 7.6D-02, -1.3D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.606024 1 Li s 94 1.568992 6 Li s + 42 0.938188 3 H s 149 0.931229 8 H s + 123 -0.584000 7 Li s 65 -0.575980 5 Li s + 45 0.555090 3 H py 52 -0.553303 4 H s + 32 -0.539424 2 H s 152 0.539660 8 H py + + Vector 148 Occ=0.000000D+00 E= 3.662612D+00 + MO Center= 3.7D-02, 1.4D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.520584 5 Li s 123 -1.522604 7 Li s + 153 -0.640979 8 H pz 46 -0.637226 3 H pz + 151 0.631176 8 H px 44 0.627169 3 H px + 32 0.597839 2 H s 52 -0.599949 4 H s + 49 0.566130 3 H pz 156 0.566389 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.813398D+00 + MO Center= 9.5D-03, 2.4D-01, 1.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.327240 2 H s 52 2.324758 4 H s + 69 1.442157 5 Li s 127 1.443225 7 Li s + 149 1.246200 8 H s 42 1.237163 3 H s + 102 1.062909 6 Li s 98 -0.916473 6 Li s + 10 -0.896770 1 Li s 43 -0.897962 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.839192D+00 + MO Center= 3.6D-02, 1.6D+00, 4.3D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673787 3 H pz 153 0.668263 8 H pz + 44 0.662841 3 H px 151 -0.658371 8 H px + 49 0.641831 3 H pz 156 -0.637360 8 H pz + 47 -0.632987 3 H px 154 0.626720 8 H px + 124 0.155264 7 Li px 68 -0.151764 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.843373D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.397864 6 Li s 14 4.330431 1 Li s + 94 1.200762 6 Li s 6 -1.122096 1 Li s + 42 0.971333 3 H s 149 -0.940626 8 H s + 45 0.932348 3 H py 152 -0.932829 8 H py + 48 -0.880322 3 H py 155 0.859923 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.291659D+00 + MO Center= 2.7D-03, 2.1D-03, 1.6D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.490218 5 Li s 123 2.488772 7 Li s + 94 -1.681837 6 Li s 6 -1.650810 1 Li s + 60 -0.880730 5 Li s 118 -0.880179 7 Li s + 61 0.769289 5 Li s 119 0.768951 7 Li s + 89 0.752999 6 Li s 1 0.747433 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.334035D+00 + MO Center= -2.5D-02, -1.2D+00, -3.1D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.377880 1 Li s 94 -3.362655 6 Li s + 14 -2.123773 1 Li s 102 2.116293 6 Li s + 1 -1.166905 1 Li s 89 1.162161 6 Li s + 98 1.073587 6 Li s 10 -1.060887 1 Li s + 2 1.054709 1 Li s 90 -1.050771 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.340469D+00 + MO Center= 1.4D-02, 8.5D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.014982 5 Li s 123 -3.013838 7 Li s + 60 -1.151690 5 Li s 118 1.151553 7 Li s + 61 1.000251 5 Li s 119 -1.000317 7 Li s + 80 -0.713278 5 Li dyy 138 0.712938 7 Li dyy + 77 -0.688071 5 Li dxx 82 -0.689960 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.397738D+00 + MO Center= -7.1D-03, -3.5D-01, -7.2D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.407561 1 Li s 94 2.401716 6 Li s + 65 2.111950 5 Li s 123 2.116068 7 Li s + 1 -0.872049 1 Li s 89 -0.873446 6 Li s + 60 -0.731547 5 Li s 118 -0.732597 7 Li s + 2 0.699561 1 Li s 90 0.701399 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.665607D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.693423 3 H s 148 -1.695056 8 H s + 102 1.442472 6 Li s 14 -1.414604 1 Li s + 42 1.414422 3 H s 149 -1.415308 8 H s + 47 1.085767 3 H px 154 1.090314 8 H px + 156 1.073558 8 H pz 49 1.068212 3 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283726D+00 - MO Center= 1.2D+00, 8.5D-01, -1.2D+00, r^2= 5.2D-01 + Vector 1 Occ=1.000000D+00 E=-2.284391D+00 + MO Center= 1.2D+00, 8.5D-01, -1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.611588 5 Li s 61 0.395233 5 Li s + 60 0.603103 5 Li s 61 0.389647 5 Li s + 118 0.147048 7 Li s 119 0.095692 7 Li s + 65 0.071244 5 Li s 86 -0.051905 5 Li dyy + 83 -0.049805 5 Li dxx 88 -0.049744 5 Li dzz + 66 0.030168 5 Li px 68 -0.029801 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.283643D+00 - MO Center= -1.2D+00, 8.4D-01, 1.2D+00, r^2= 5.2D-01 + Vector 2 Occ=1.000000D+00 E=-2.284328D+00 + MO Center= -1.1D+00, 8.4D-01, 1.2D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.611637 7 Li s 119 0.395001 7 Li s + 118 0.603174 7 Li s 119 0.389329 7 Li s + 60 -0.147343 5 Li s 61 -0.094416 5 Li s + 123 0.075767 7 Li s 144 -0.053847 7 Li dyy + 146 -0.050722 7 Li dzz 141 -0.050069 7 Li dxx + 125 0.030734 7 Li py 126 0.029632 7 Li pz - Vector 3 Occ=1.000000D+00 E=-2.267358D+00 - MO Center= -4.7D-01, -1.2D+00, -4.6D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.267692D+00 + MO Center= -2.3D-01, -1.2D+00, -2.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.532444 1 Li s 2 0.343970 1 Li s - 89 0.317730 6 Li s 90 0.206608 6 Li s + 1 0.485761 1 Li s 89 0.385276 6 Li s + 2 0.313973 1 Li s 90 0.249702 6 Li s + 6 0.070494 1 Li s 94 0.063216 6 Li s + 24 -0.042865 1 Li dxx 29 -0.042858 1 Li dzz + 27 -0.041938 1 Li dyy 10 0.033589 1 Li s - Vector 4 Occ=1.000000D+00 E=-2.266653D+00 - MO Center= 4.2D-01, -1.2D+00, 4.1D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.267032D+00 + MO Center= 1.9D-01, -1.2D+00, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.533073 6 Li s 90 0.341741 6 Li s - 1 -0.318771 1 Li s 2 -0.203034 1 Li s - 102 0.202822 6 Li s 14 -0.201643 1 Li s + 89 0.486513 6 Li s 1 -0.386218 1 Li s + 90 0.311443 6 Li s 2 -0.246575 1 Li s + 14 -0.219487 1 Li s 102 0.219393 6 Li s + 98 0.071911 6 Li s 10 -0.065417 1 Li s + 112 -0.050003 6 Li dxx 117 -0.049654 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.533700D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.538383D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242343 3 H s 148 0.242596 8 H s - 40 0.190685 3 H s 147 0.190628 8 H s - 42 0.186358 3 H s 149 0.185141 8 H s + 41 0.241976 3 H s 148 0.242052 8 H s + 40 0.190132 3 H s 147 0.190019 8 H s + 42 0.185827 3 H s 149 0.184544 8 H s + 65 0.076995 5 Li s 69 0.077093 5 Li s + 123 0.076964 7 Li s 127 0.077131 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.656882D-01 - MO Center= -1.6D-02, -8.1D-01, -2.2D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.651899D-01 + MO Center= -1.6D-02, -8.1D-01, -2.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.244574 2 H s 52 0.244975 4 H s - 31 0.185271 2 H s 51 0.185632 4 H s - 6 0.174442 1 Li s 94 0.172913 6 Li s + 32 0.244436 2 H s 52 0.244531 4 H s + 31 0.186261 2 H s 51 0.186317 4 H s + 6 0.176051 1 Li s 94 0.175405 6 Li s + 30 0.148431 2 H s 50 0.148481 4 H s + 65 0.104652 5 Li s 123 0.104632 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.195034D-01 - MO Center= -2.0D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.212389D-01 + MO Center= -1.7D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.264647 2 H s 52 -0.264270 4 H s - 31 0.209022 2 H s 51 -0.208741 4 H s - 30 0.163111 2 H s 50 -0.162877 4 H s + 32 0.263116 2 H s 52 -0.263059 4 H s + 31 0.209243 2 H s 51 -0.209179 4 H s + 30 0.162667 2 H s 50 -0.162626 4 H s + 65 -0.132181 5 Li s 123 0.132190 7 Li s + 73 -0.065121 5 Li s 131 0.065202 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.436887D-01 - MO Center= -8.3D-04, 2.9D-01, 5.3D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.450535D-01 + MO Center= 1.8D-03, 3.2D-01, 3.3D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.924463 6 Li s 14 0.900807 1 Li s - 42 0.319372 3 H s 149 -0.317749 8 H s - 10 0.277888 1 Li s 98 -0.278613 6 Li s - 6 0.255330 1 Li s 94 -0.253494 6 Li s + 102 -0.911438 6 Li s 14 0.895117 1 Li s + 42 0.323469 3 H s 149 -0.322084 8 H s + 10 0.272495 1 Li s 98 -0.273735 6 Li s + 6 0.253787 1 Li s 94 -0.252335 6 Li s + 43 0.127084 3 H s 150 -0.125845 8 H s - Vector 9 Occ=0.000000D+00 E=-1.195303D-01 - MO Center= -1.8D-02, -9.5D-01, -2.7D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.194908D-01 + MO Center= 2.2D-03, -1.4D-01, -5.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.267463 6 Li s 14 0.248915 1 Li s - 10 0.239553 1 Li s 98 0.231316 6 Li s - 33 0.171236 2 H s 53 0.171174 4 H s - 73 -0.166288 5 Li s 131 -0.166882 7 Li s + 102 0.187744 6 Li s 14 0.172635 1 Li s + 33 0.172180 2 H s 53 0.172031 4 H s + 10 0.163085 1 Li s 98 0.156760 6 Li s + 32 -0.138922 2 H s 52 -0.139365 4 H s + 126 0.124714 7 Li pz 66 0.122561 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.160540D-01 - MO Center= -5.7D-03, -6.5D-01, -1.8D-02, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.155859D-01 + MO Center= -2.4D-02, -1.4D+00, -3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.389441 5 Li s 131 -0.386408 7 Li s - 14 0.379171 1 Li s 69 -0.366565 5 Li s - 102 0.363872 6 Li s 127 -0.365169 7 Li s - 65 -0.345986 5 Li s 123 -0.344446 7 Li s - 10 0.252175 1 Li s 98 0.251850 6 Li s + 14 0.432190 1 Li s 102 0.422915 6 Li s + 73 -0.419843 5 Li s 131 -0.418576 7 Li s + 69 -0.382883 5 Li s 127 -0.381511 7 Li s + 65 -0.339573 5 Li s 123 -0.338318 7 Li s + 10 0.304921 1 Li s 98 0.300680 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.097690D-01 - MO Center= 3.1D-02, 1.5D+00, 5.1D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.101413D-01 + MO Center= 3.1D-02, 1.5D+00, 4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.729037 5 Li s 131 -0.729563 7 Li s - 69 0.490773 5 Li s 127 -0.491742 7 Li s - 65 0.460699 5 Li s 123 -0.461764 7 Li s - 32 0.184577 2 H s 52 -0.184348 4 H s - 33 0.151777 2 H s 53 -0.152119 4 H s + 73 0.740709 5 Li s 131 -0.741746 7 Li s + 69 0.495673 5 Li s 127 -0.496829 7 Li s + 65 0.461175 5 Li s 123 -0.462193 7 Li s + 32 0.183770 2 H s 52 -0.183418 4 H s + 33 0.152814 2 H s 53 -0.153215 4 H s - Vector 12 Occ=0.000000D+00 E=-8.698087D-02 - MO Center= -2.1D-02, -1.9D-01, -2.1D-02, r^2= 1.3D+01 + Vector 12 Occ=0.000000D+00 E=-8.782879D-02 + MO Center= -1.8D-02, -1.7D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213223 1 Li pz 97 0.211872 6 Li pz - 7 0.210292 1 Li px 95 -0.208765 6 Li px - 13 -0.177731 1 Li pz 101 0.177452 6 Li pz - 11 0.175247 1 Li px 99 -0.175225 6 Li px - 124 0.161982 7 Li px 68 -0.160400 5 Li pz + 9 -0.213612 1 Li pz 97 0.212475 6 Li pz + 7 0.210116 1 Li px 95 -0.208977 6 Li px + 13 -0.175118 1 Li pz 101 0.174568 6 Li pz + 11 0.172299 1 Li px 99 -0.171538 6 Li px + 124 0.164126 7 Li px 66 -0.160728 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.380764D-02 - MO Center= -2.7D-01, -1.2D+00, -2.7D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.392073D-02 + MO Center= -2.1D-01, -1.2D+00, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.765884 1 Li s 102 -1.332464 6 Li s - 10 0.992091 1 Li s 98 -0.924500 6 Li s - 43 -0.843937 3 H s 150 0.779086 8 H s - 42 -0.352441 3 H s 6 0.331736 1 Li s - 149 0.325953 8 H s 94 -0.284554 6 Li s + 14 1.687798 1 Li s 102 -1.355737 6 Li s + 10 1.006022 1 Li s 98 -0.947827 6 Li s + 43 -0.858975 3 H s 150 0.812016 8 H s + 42 -0.349600 3 H s 6 0.331785 1 Li s + 149 0.329444 8 H s 94 -0.298149 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.149894D-02 - MO Center= 2.6D-01, 2.6D-01, 2.5D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.192337D-02 + MO Center= 1.9D-01, 3.0D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.871940 6 Li s 73 -1.658991 5 Li s - 131 -1.657641 7 Li s 14 1.425138 1 Li s - 33 -0.462345 2 H s 53 -0.462636 4 H s - 98 0.456223 6 Li s 150 -0.400149 8 H s - 16 0.289361 1 Li py 104 0.287986 6 Li py + 102 -1.874338 6 Li s 73 1.722656 5 Li s + 131 1.725322 7 Li s 14 -1.555231 1 Li s + 33 0.466198 2 H s 53 0.466840 4 H s + 98 -0.463639 6 Li s 150 0.374443 8 H s + 16 -0.297175 1 Li py 104 -0.296854 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.266523D-02 - MO Center= 8.4D-02, 1.8D+00, 1.7D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.290366D-02 + MO Center= 7.9D-02, 1.7D+00, 1.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.530412 1 Li s 98 0.503008 6 Li s - 71 0.319487 5 Li py 129 0.317205 7 Li py - 53 -0.291916 4 H s 33 -0.289351 2 H s - 6 0.284933 1 Li s 94 0.279710 6 Li s - 127 -0.254334 7 Li s 69 -0.237508 5 Li s + 10 0.522253 1 Li s 98 0.497129 6 Li s + 71 0.317426 5 Li py 129 0.315303 7 Li py + 6 0.284760 1 Li s 94 0.279928 6 Li s + 53 -0.278363 4 H s 33 -0.276493 2 H s + 131 0.270760 7 Li s 73 0.267513 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.213553D-02 - MO Center= -4.8D-02, -1.2D+00, 2.2D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.193533D-02 + MO Center= -4.2D-02, -1.1D+00, 2.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.691893 5 Li s 127 -0.685534 7 Li s - 65 0.313236 5 Li s 123 -0.310087 7 Li s - 133 -0.300095 7 Li py 75 0.293495 5 Li py - 72 0.204391 5 Li pz 128 -0.205045 7 Li px - 130 0.203304 7 Li pz 70 -0.197034 5 Li px + 69 0.683179 5 Li s 127 -0.677881 7 Li s + 65 0.315729 5 Li s 133 -0.317230 7 Li py + 123 -0.312940 7 Li s 75 0.311352 5 Li py + 72 0.208039 5 Li pz 128 -0.207933 7 Li px + 130 0.205708 7 Li pz 70 -0.199458 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.052575D-02 - MO Center= -9.8D-02, 1.4D+00, -9.1D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.058909D-02 + MO Center= -5.0D-02, 1.5D+00, -4.3D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.482135 6 Li s 14 11.385704 1 Li s - 15 1.518681 1 Li px 17 1.496716 1 Li pz - 103 1.490973 6 Li px 105 1.463587 6 Li pz - 98 -1.445688 6 Li s 10 1.430270 1 Li s - 132 0.682934 7 Li px 76 0.672081 5 Li pz + 102 -10.892202 6 Li s 14 10.821813 1 Li s + 98 -1.498919 6 Li s 10 1.485785 1 Li s + 15 1.424397 1 Li px 17 1.404097 1 Li pz + 103 1.404144 6 Li px 105 1.379637 6 Li pz + 132 0.668223 7 Li px 74 0.657293 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.925927D-02 - MO Center= 8.2D-02, -1.1D+00, 6.9D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.914433D-02 + MO Center= 4.8D-02, -8.0D-01, 3.9D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.494599 5 Li s 131 2.494142 7 Li s - 102 -1.969781 6 Li s 14 -1.302098 1 Li s - 104 -0.758171 6 Li py 16 -0.682260 1 Li py - 103 0.552509 6 Li px 105 0.539714 6 Li pz - 15 -0.491765 1 Li px 17 -0.487889 1 Li pz + 73 2.277386 5 Li s 131 2.280883 7 Li s + 102 -1.602408 6 Li s 14 -1.232085 1 Li s + 104 -0.684040 6 Li py 16 -0.626284 1 Li py + 103 0.514344 6 Li px 105 0.502446 6 Li pz + 15 -0.489495 1 Li px 17 -0.485058 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.268026D-02 - MO Center= 3.2D-01, -2.9D+00, -4.8D-01, r^2= 6.4D+01 + Vector 19 Occ=0.000000D+00 E=-4.260779D-02 + MO Center= 1.1D-01, 3.8D+00, 5.2D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.469780 5 Li s 14 9.176167 1 Li s - 102 8.757576 6 Li s 131 -8.314871 7 Li s - 16 2.323167 1 Li py 104 2.312301 6 Li py - 74 1.488094 5 Li px 76 -1.447794 5 Li pz - 75 1.389502 5 Li py 134 1.260483 7 Li pz + 73 7.182685 5 Li s 131 -7.019984 7 Li s + 75 -1.689329 5 Li py 133 1.651146 7 Li py + 74 -1.521620 5 Li px 134 1.528453 7 Li pz + 76 1.476620 5 Li pz 132 -1.437540 7 Li px + 69 0.471164 5 Li s 127 -0.461995 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.265114D-02 - MO Center= -3.2D-01, 3.7D+00, 4.9D-01, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E=-4.235521D-02 + MO Center= -1.1D-01, -3.1D+00, -5.0D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.605098 7 Li s 73 -6.166403 5 Li s - 133 -1.676097 7 Li py 134 -1.665191 7 Li pz - 132 1.572080 7 Li px 75 1.489015 5 Li py - 74 1.409113 5 Li px 76 -1.375681 5 Li pz - 14 -0.755018 1 Li s 102 -0.696830 6 Li s + 14 9.984047 1 Li s 131 -9.849052 7 Li s + 73 -9.692189 5 Li s 102 9.649516 6 Li s + 16 2.445221 1 Li py 104 2.453827 6 Li py + 134 1.490521 7 Li pz 74 1.432824 5 Li px + 132 -1.405621 7 Li px 76 -1.394988 5 Li pz - Vector 21 Occ=0.000000D+00 E=-3.868366D-02 - MO Center= -1.0D-01, -2.0D+00, -1.1D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.853744D-02 + MO Center= -1.0D-01, -2.1D+00, -1.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.317769 5 Li s 131 -11.308652 7 Li s - 75 -2.639486 5 Li py 133 2.634927 7 Li py - 17 2.163545 1 Li pz 15 -2.139852 1 Li px - 105 2.103346 6 Li pz 103 -2.084917 6 Li px - 134 0.576368 7 Li pz 74 -0.552432 5 Li px + 73 11.562200 5 Li s 131 -11.560948 7 Li s + 75 -2.603255 5 Li py 133 2.599944 7 Li py + 17 2.192258 1 Li pz 15 -2.152830 1 Li px + 105 2.145919 6 Li pz 103 -2.107999 6 Li px + 134 0.589668 7 Li pz 74 -0.571334 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.755529D-02 - MO Center= 3.6D-02, 7.0D-01, 4.0D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.749651D-02 + MO Center= 4.5D-02, 7.7D-01, 4.9D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.156820 5 Li pz 132 -1.158577 7 Li px - 74 1.144280 5 Li px 134 -1.143529 7 Li pz - 103 0.284243 6 Li px 105 -0.272147 6 Li pz - 15 -0.220825 1 Li px 17 0.193916 1 Li pz - 131 0.182036 7 Li s 13 -0.179228 1 Li pz + 132 -1.200669 7 Li px 74 1.193269 5 Li px + 76 1.175799 5 Li pz 134 -1.167077 7 Li pz + 105 -0.233410 6 Li pz 103 0.217900 6 Li px + 13 -0.180553 1 Li pz 73 -0.180550 5 Li s + 11 0.177421 1 Li px 101 0.171026 6 Li pz - Vector 23 Occ=0.000000D+00 E=-3.717582D-02 - MO Center= -3.6D-01, 1.0D+00, -3.5D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.708241D-02 + MO Center= -1.9D-01, 1.0D+00, -1.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.364518 1 Li s 73 -6.167766 5 Li s - 131 -6.089853 7 Li s 102 4.860931 6 Li s - 75 1.808858 5 Li py 133 1.785102 7 Li py - 15 1.638660 1 Li px 17 1.612477 1 Li pz - 103 -1.156298 6 Li px 105 -1.152171 6 Li pz + 14 6.759992 1 Li s 73 -6.029479 5 Li s + 131 -6.027182 7 Li s 102 5.247916 6 Li s + 75 1.790821 5 Li py 133 1.780130 7 Li py + 15 1.534599 1 Li px 17 1.509491 1 Li pz + 103 -1.249726 6 Li px 105 -1.227249 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.653958D-02 - MO Center= 3.2D-01, -3.1D+00, 3.0D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.636970D-02 + MO Center= 1.6D-01, -3.1D+00, 1.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.655796 6 Li s 14 -12.116062 1 Li s - 103 -2.358108 6 Li px 105 -2.325668 6 Li pz - 104 2.313533 6 Li py 15 -2.122494 1 Li px - 17 -2.118513 1 Li pz 16 -1.968489 1 Li py - 73 -0.823037 5 Li s 131 -0.724057 7 Li s + 102 -14.002177 6 Li s 14 13.140545 1 Li s + 103 2.418423 6 Li px 105 2.359617 6 Li pz + 15 2.319453 1 Li px 17 2.289882 1 Li pz + 104 -2.248857 6 Li py 16 1.966391 1 Li py + 98 -0.729300 6 Li s 150 0.701384 8 H s - Vector 25 Occ=0.000000D+00 E=-3.089272D-02 - MO Center= 1.8D-02, -1.2D+00, 1.2D-02, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.064551D-02 + MO Center= -7.0D-03, -1.3D+00, -1.1D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.475227 6 Li pz 103 -4.394326 6 Li px - 17 -4.354902 1 Li pz 15 4.287717 1 Li px - 132 -2.974447 7 Li px 74 2.942991 5 Li px - 76 2.931412 5 Li pz 134 -2.899815 7 Li pz - 73 0.391849 5 Li s 101 0.319865 6 Li pz + 105 4.507330 6 Li pz 17 -4.446668 1 Li pz + 103 -4.447521 6 Li px 15 4.374454 1 Li px + 74 3.004026 5 Li px 132 -2.967120 7 Li px + 134 -2.945568 7 Li pz 76 2.920467 5 Li pz + 101 0.333673 6 Li pz 13 -0.329439 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.030521D-02 - MO Center= 9.7D-02, 1.6D+00, 6.2D-02, r^2= 6.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.021472D-02 + MO Center= 8.6D-02, 1.5D+00, 2.6D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.708062 1 Li s 73 -14.070278 5 Li s - 131 -14.111019 7 Li s 102 13.791365 6 Li s - 75 3.066850 5 Li py 133 3.044676 7 Li py - 104 2.279849 6 Li py 16 2.046870 1 Li py - 10 -1.030641 1 Li s 15 1.026456 1 Li px + 14 14.544510 1 Li s 131 -14.235166 7 Li s + 73 -14.070950 5 Li s 102 14.071778 6 Li s + 75 3.033532 5 Li py 133 3.006272 7 Li py + 104 2.205800 6 Li py 16 2.089493 1 Li py + 10 -1.107724 1 Li s 98 -1.093961 6 Li s - Vector 27 Occ=0.000000D+00 E=-2.998174D-02 - MO Center= -2.0D-02, -5.4D-01, -2.2D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.975373D-02 + MO Center= -1.2D-02, -5.7D-01, -1.2D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.361535 6 Li s 14 6.104991 1 Li s - 16 -5.933325 1 Li py 104 5.667428 6 Li py - 103 3.734353 6 Li px 105 3.698818 6 Li pz - 15 3.511925 1 Li px 17 3.423046 1 Li pz - 74 -2.684100 5 Li px 132 -2.680666 7 Li px + 16 6.024815 1 Li py 104 -5.775259 6 Li py + 14 -5.139543 1 Li s 102 5.136584 6 Li s + 103 -3.596894 6 Li px 105 -3.584204 6 Li pz + 15 -3.405021 1 Li px 17 -3.309284 1 Li pz + 132 2.759282 7 Li px 74 2.740412 5 Li px - Vector 28 Occ=0.000000D+00 E=-2.959811D-02 - MO Center= -2.0D-02, 3.1D-01, 3.0D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.931575D-02 + MO Center= -1.7D-02, 3.4D-01, 5.2D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.060135 5 Li s 131 -17.804088 7 Li s - 76 4.135976 5 Li pz 134 4.075854 7 Li pz - 74 -4.051586 5 Li px 132 -4.053291 7 Li px - 133 -1.209085 7 Li py 75 1.117349 5 Li py - 127 0.757484 7 Li s 69 -0.750335 5 Li s + 73 18.988913 5 Li s 131 -18.826628 7 Li s + 76 4.326523 5 Li pz 132 -4.238799 7 Li px + 134 4.238986 7 Li pz 74 -4.181524 5 Li px + 133 -1.096695 7 Li py 75 1.018166 5 Li py + 69 -0.701747 5 Li s 127 0.701040 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.637628D-02 - MO Center= 5.8D-03, 1.4D+00, 3.3D-03, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.653585D-02 + MO Center= 1.9D-02, 1.4D+00, 2.4D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.708428 6 Li s 73 -23.404829 5 Li s - 131 -23.331949 7 Li s 14 21.916705 1 Li s - 75 4.652629 5 Li py 133 4.593049 7 Li py - 104 3.182525 6 Li py 134 3.104883 7 Li pz - 16 3.049644 1 Li py 74 3.028085 5 Li px + 73 -25.704182 5 Li s 131 -25.704074 7 Li s + 102 25.481079 6 Li s 14 24.895839 1 Li s + 75 4.934100 5 Li py 133 4.898605 7 Li py + 104 3.519116 6 Li py 16 3.439456 1 Li py + 134 3.334587 7 Li pz 74 3.261653 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.125849D-02 - MO Center= -2.9D-03, 3.0D-01, -1.8D-03, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.116570D-02 + MO Center= -4.3D-03, 3.6D-01, -3.3D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.216442 1 Li s 102 -101.894329 6 Li s - 15 12.720759 1 Li px 17 12.557911 1 Li pz - 103 12.474816 6 Li px 105 12.244108 6 Li pz - 104 -6.887947 6 Li py 16 6.141181 1 Li py - 74 3.379289 5 Li px 132 3.343720 7 Li px + 14 103.236859 1 Li s 102 -103.280225 6 Li s + 15 12.794882 1 Li px 17 12.618329 1 Li pz + 103 12.573502 6 Li px 105 12.336428 6 Li pz + 104 -6.957494 6 Li py 16 6.039806 1 Li py + 74 3.409097 5 Li px 132 3.414880 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.754148D-02 - MO Center= -1.5D-01, -1.5D+00, 4.8D-02, r^2= 7.1D+01 + Vector 31 Occ=0.000000D+00 E=-1.763418D-02 + MO Center= 4.5D-02, -3.2D+00, -1.4D-01, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.085255 5 Li s 131 -37.227677 7 Li s - 75 -7.895488 5 Li py 133 7.019340 7 Li py - 15 -5.197493 1 Li px 105 5.190387 6 Li pz - 17 4.668887 1 Li pz 103 -4.546359 6 Li px - 74 -4.062359 5 Li px 76 3.770440 5 Li pz + 131 -43.245136 7 Li s 102 41.972368 6 Li s + 14 40.857125 1 Li s 73 -38.390175 5 Li s + 104 8.178464 6 Li py 16 7.792163 1 Li py + 133 6.102780 7 Li py 75 5.285302 5 Li py + 17 4.484394 1 Li pz 103 -4.370495 6 Li px - Vector 32 Occ=0.000000D+00 E=-1.732863D-02 - MO Center= 9.2D-02, -3.2D+00, -1.3D-01, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-1.761065D-02 + MO Center= -1.2D-01, -1.2D+00, 4.5D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -43.778082 7 Li s 102 42.891841 6 Li s - 14 40.140309 1 Li s 73 -38.128322 5 Li s - 104 8.315897 6 Li py 16 7.824845 1 Li py - 133 6.382050 7 Li py 75 5.364355 5 Li py - 103 -4.479843 6 Li px 17 4.420102 1 Li pz + 73 46.609294 5 Li s 131 -42.271311 7 Li s + 75 -8.180302 5 Li py 133 7.533161 7 Li py + 105 5.414753 6 Li pz 15 -5.378961 1 Li px + 17 5.023375 1 Li pz 103 -4.888014 6 Li px + 74 -4.609179 5 Li px 76 4.334896 5 Li pz - Vector 33 Occ=0.000000D+00 E=-1.209548D-02 - MO Center= -1.5D-02, 3.4D-01, -2.7D-02, r^2= 7.0D+01 + Vector 33 Occ=0.000000D+00 E=-1.169084D-02 + MO Center= -1.6D-02, 7.7D-02, -1.9D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.776673 5 Li s 131 -39.841638 7 Li s - 134 6.862943 7 Li pz 76 6.806840 5 Li pz - 74 -6.733865 5 Li px 132 -6.719464 7 Li px - 75 -3.635459 5 Li py 133 3.573052 7 Li py - 127 -2.420406 7 Li s 69 2.406366 5 Li s + 73 36.830000 5 Li s 131 -36.828949 7 Li s + 134 6.552652 7 Li pz 76 6.476252 5 Li pz + 74 -6.435233 5 Li px 132 -6.387339 7 Li px + 75 -3.170971 5 Li py 133 3.104136 7 Li py + 69 2.296490 5 Li s 127 -2.303321 7 Li s - Vector 34 Occ=0.000000D+00 E=-7.880290D-03 - MO Center= -1.0D-01, -5.1D-01, -1.0D-01, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-7.482719D-03 + MO Center= -1.1D-01, -4.3D-01, -1.2D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.666165 1 Li s 102 -11.408037 6 Li s - 150 -6.558131 8 H s 43 6.383824 3 H s - 10 -4.273121 1 Li s 98 3.708329 6 Li s - 16 2.393343 1 Li py 104 -2.052067 6 Li py - 15 1.584467 1 Li px 17 1.583388 1 Li pz + 14 17.054149 1 Li s 102 -14.332339 6 Li s + 150 -6.767997 8 H s 43 6.598844 3 H s + 10 -4.350907 1 Li s 98 3.596290 6 Li s + 16 2.291415 1 Li py 15 2.133090 1 Li px + 17 2.120557 1 Li pz 104 -1.931028 6 Li py - Vector 35 Occ=0.000000D+00 E=-5.237702D-03 - MO Center= 3.7D-02, 1.6D-01, 3.2D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.556089D-03 + MO Center= 1.2D-01, 9.3D-01, 9.7D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -3.709518 6 Li px 105 3.696496 6 Li pz - 15 3.642424 1 Li px 17 -3.617879 1 Li pz - 74 2.954198 5 Li px 132 -2.829104 7 Li px - 134 -2.785303 7 Li pz 76 2.659335 5 Li pz - 99 1.400897 6 Li px 101 -1.354003 6 Li pz + 14 21.830237 1 Li s 102 21.889326 6 Li s + 73 -21.767205 5 Li s 131 -21.781581 7 Li s + 98 -7.266587 6 Li s 10 -6.681144 1 Li s + 69 5.158705 5 Li s 127 5.085031 7 Li s + 104 4.132995 6 Li py 16 3.824265 1 Li py - Vector 36 Occ=0.000000D+00 E=-4.992896D-03 - MO Center= 7.3D-02, 5.4D-01, 8.0D-02, r^2= 5.2D+01 + Vector 36 Occ=0.000000D+00 E=-4.990302D-03 + MO Center= -1.6D-03, 2.0D-01, 5.4D-04, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.804808 1 Li s 131 -20.255470 7 Li s - 73 -20.120781 5 Li s 102 19.655992 6 Li s - 98 -7.249220 6 Li s 10 -6.705042 1 Li s - 69 4.682271 5 Li s 127 4.614838 7 Li s - 33 4.110412 2 H s 53 4.089319 4 H s + 105 3.790882 6 Li pz 17 -3.741967 1 Li pz + 103 -3.759586 6 Li px 15 3.689030 1 Li px + 74 2.932720 5 Li px 132 -2.864615 7 Li px + 134 -2.854418 7 Li pz 76 2.792134 5 Li pz + 101 -1.398935 6 Li pz 99 1.389454 6 Li px - Vector 37 Occ=0.000000D+00 E=-3.635383D-03 - MO Center= 2.9D-02, 2.1D+00, 5.0D-02, r^2= 3.5D+01 + Vector 37 Occ=0.000000D+00 E=-3.938658D-03 + MO Center= 4.4D-02, 2.0D+00, 7.4D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.537767 5 Li s 127 -7.560539 7 Li s - 53 -4.024637 4 H s 33 3.987360 2 H s - 131 3.342083 7 Li s 73 -3.210869 5 Li s - 71 -2.835617 5 Li py 129 2.815224 7 Li py - 130 2.267876 7 Li pz 70 -2.211291 5 Li px + 127 -7.650107 7 Li s 69 7.599809 5 Li s + 53 -3.983903 4 H s 33 3.930418 2 H s + 71 -2.869903 5 Li py 129 2.853712 7 Li py + 131 2.589910 7 Li s 73 -2.401681 5 Li s + 130 2.294101 7 Li pz 70 -2.230207 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.079390D-03 - MO Center= -3.2D-02, -5.7D-02, -2.3D-02, r^2= 4.5D+01 + Vector 38 Occ=0.000000D+00 E=-9.198404D-04 + MO Center= -1.4D-02, -3.3D-01, -7.8D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 4.832390 7 Li s 69 4.806675 5 Li s - 33 -3.634112 2 H s 53 -3.620889 4 H s - 43 -2.091294 3 H s 150 -2.008639 8 H s - 14 1.881510 1 Li s 130 -1.653035 7 Li pz - 70 -1.611977 5 Li px 72 1.610799 5 Li pz + 127 -4.366616 7 Li s 69 -4.339225 5 Li s + 33 4.068112 2 H s 53 4.054786 4 H s + 43 2.057041 3 H s 150 2.028753 8 H s + 130 1.488255 7 Li pz 11 -1.474666 1 Li px + 99 1.462093 6 Li px 13 -1.451896 1 Li pz - Vector 39 Occ=0.000000D+00 E= 7.085426D-04 - MO Center= -5.7D-03, -3.3D-01, -8.0D-03, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 7.475044D-04 + MO Center= -1.0D-02, -3.7D-01, -9.1D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.576714 1 Li s 102 -13.245016 6 Li s - 16 -4.022339 1 Li py 103 4.025467 6 Li px - 105 3.977978 6 Li pz 15 3.912981 1 Li px - 17 3.828190 1 Li pz 104 3.810644 6 Li py - 98 2.313912 6 Li s 10 -2.151891 1 Li s + 14 12.853530 1 Li s 102 -12.809915 6 Li s + 16 -4.227112 1 Li py 103 4.000273 6 Li px + 105 3.966919 6 Li pz 104 3.942554 6 Li py + 15 3.872580 1 Li px 17 3.782892 1 Li pz + 132 -1.996844 7 Li px 12 1.986346 1 Li py - Vector 40 Occ=0.000000D+00 E= 1.385877D-02 - MO Center= 3.1D-02, -2.0D-01, 2.9D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.398557D-02 + MO Center= 1.2D-02, -1.3D-01, 1.1D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.295751 1 Li s 102 -94.479212 6 Li s - 10 17.243075 1 Li s 98 -16.215227 6 Li s - 15 11.911943 1 Li px 17 11.750814 1 Li pz - 103 11.250608 6 Li px 105 11.023808 6 Li pz - 104 -7.280616 6 Li py 16 7.041692 1 Li py + 14 99.968126 1 Li s 102 -98.398779 6 Li s + 10 17.500248 1 Li s 98 -16.992659 6 Li s + 15 12.045255 1 Li px 17 11.892933 1 Li pz + 103 11.619792 6 Li px 105 11.402120 6 Li pz + 104 -7.637012 6 Li py 16 6.976980 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.510149D-02 - MO Center= -4.7D-02, -2.0D+00, -5.8D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.513800D-02 + MO Center= -4.0D-02, -2.1D+00, -5.0D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.401886 6 Li s 73 -22.107698 5 Li s - 131 -22.135328 7 Li s 14 11.880007 1 Li s - 69 -6.696782 5 Li s 127 -6.706350 7 Li s - 98 6.426421 6 Li s 104 4.155672 6 Li py - 75 4.011880 5 Li py 133 3.989692 7 Li py + 102 26.615584 6 Li s 73 -21.196368 5 Li s + 131 -21.211518 7 Li s 14 16.812341 1 Li s + 69 -6.904660 5 Li s 127 -6.909380 7 Li s + 98 5.622997 6 Li s 10 3.840481 1 Li s + 75 3.811903 5 Li py 133 3.794294 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.564325D-02 - MO Center= 4.0D-03, -3.9D-01, 3.0D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.525060D-02 + MO Center= 4.9D-03, -3.8D-01, 3.1D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.975237 6 Li pz 13 -0.966347 1 Li pz - 11 0.952665 1 Li px 99 -0.956369 6 Li px - 105 -0.903998 6 Li pz 17 0.889459 1 Li pz - 103 0.889663 6 Li px 15 -0.865211 1 Li px - 128 0.723669 7 Li px 72 -0.715384 5 Li pz + 101 0.982201 6 Li pz 13 -0.971086 1 Li pz + 99 -0.966567 6 Li px 11 0.955942 1 Li px + 105 -0.924377 6 Li pz 17 0.914172 1 Li pz + 103 0.911707 6 Li px 15 -0.902058 1 Li px + 128 0.714383 7 Li px 72 -0.701851 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.346889D-02 - MO Center= 1.6D-02, 1.2D+00, 1.3D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.299496D-02 + MO Center= 1.4D-02, 1.2D+00, 1.1D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.745405 5 Li s 131 -16.140458 7 Li s - 127 4.490628 7 Li s 33 -3.969675 2 H s - 69 -3.794465 5 Li s 53 3.705923 4 H s - 76 3.374585 5 Li pz 74 -3.313293 5 Li px - 134 3.212487 7 Li pz 132 -3.187759 7 Li px + 73 17.635483 5 Li s 131 -17.369346 7 Li s + 127 3.981671 7 Li s 33 -3.882065 2 H s + 69 -3.870280 5 Li s 53 3.837202 4 H s + 76 3.380481 5 Li pz 134 3.342111 7 Li pz + 74 -3.312651 5 Li px 132 -3.301094 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.363286D-02 - MO Center= 6.5D-03, 7.5D-01, 1.6D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.346911D-02 + MO Center= 1.2D-02, 8.2D-01, 1.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.686226 7 Li s 14 19.214040 1 Li s - 102 19.157724 6 Li s 73 -18.240817 5 Li s - 69 -8.154597 5 Li s 127 -7.796634 7 Li s - 98 5.157872 6 Li s 10 5.006440 1 Li s - 104 3.442610 6 Li py 16 3.355419 1 Li py + 14 18.909796 1 Li s 102 18.651931 6 Li s + 131 -18.714179 7 Li s 73 -18.446538 5 Li s + 69 -7.658041 5 Li s 127 -7.599654 7 Li s + 98 4.916150 6 Li s 10 4.853125 1 Li s + 104 3.320277 6 Li py 16 3.249751 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.777468D-02 - MO Center= -6.5D-03, -1.1D+00, -1.2D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.764026D-02 + MO Center= -1.5D-02, -1.1D+00, -2.1D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.567960 1 Li s 102 -36.545076 6 Li s - 98 -8.662447 6 Li s 10 8.594194 1 Li s - 15 4.060679 1 Li px 17 3.988122 1 Li pz - 103 3.974926 6 Li px 105 3.885946 6 Li pz - 11 3.069005 1 Li px 13 3.029275 1 Li pz + 14 37.582794 1 Li s 102 -37.475827 6 Li s + 10 9.036589 1 Li s 98 -9.043789 6 Li s + 15 4.125403 1 Li px 17 4.076148 1 Li pz + 103 4.036269 6 Li px 105 3.971027 6 Li pz + 11 3.176914 1 Li px 13 3.140045 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.367842D-02 - MO Center= 1.3D-02, 2.0D-01, 7.7D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.301002D-02 + MO Center= 1.5D-02, 2.5D-01, 2.7D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.948766 5 Li s 131 -28.004832 7 Li s - 33 -6.204353 2 H s 53 6.220046 4 H s - 75 -4.140004 5 Li py 133 4.112199 7 Li py - 134 3.306728 7 Li pz 74 -3.221282 5 Li px - 76 3.125149 5 Li pz 132 -3.093751 7 Li px + 73 27.848681 5 Li s 131 -27.887169 7 Li s + 33 -5.866739 2 H s 53 5.878999 4 H s + 75 -4.173732 5 Li py 133 4.144570 7 Li py + 134 3.211545 7 Li pz 74 -3.142763 5 Li px + 76 3.024329 5 Li pz 132 -3.002616 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.591695D-02 - MO Center= 1.3D-02, 9.1D-01, 2.5D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.584805D-02 + MO Center= 6.8D-03, 8.3D-01, 2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.392984 7 Li s 73 -4.315449 5 Li s - 14 4.223119 1 Li s 102 3.929484 6 Li s - 43 3.907582 3 H s 150 3.737540 8 H s - 98 -2.213116 6 Li s 10 -2.136118 1 Li s - 129 -1.936713 7 Li py 71 -1.925534 5 Li py + 131 -4.927039 7 Li s 73 -4.844902 5 Li s + 14 4.726981 1 Li s 102 4.424157 6 Li s + 43 3.709425 3 H s 150 3.556841 8 H s + 98 -2.611330 6 Li s 10 -2.547941 1 Li s + 129 -1.941921 7 Li py 71 -1.930387 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.355306D-02 - MO Center= 1.0D-02, 2.9D-01, 1.0D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.358326D-02 + MO Center= 1.2D-02, 3.1D-01, 1.4D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.812290 5 Li s 127 10.812937 7 Li s - 102 -7.406732 6 Li s 14 -5.984063 1 Li s - 73 5.372782 5 Li s 131 5.389173 7 Li s - 43 -3.393398 3 H s 150 -3.286424 8 H s - 33 -2.649475 2 H s 53 -2.650379 4 H s + 69 11.402144 5 Li s 127 11.408309 7 Li s + 102 -7.342430 6 Li s 14 -6.419545 1 Li s + 73 5.574351 5 Li s 131 5.557825 7 Li s + 43 -3.774280 3 H s 150 -3.658421 8 H s + 33 -2.644668 2 H s 53 -2.638081 4 H s - Vector 49 Occ=0.000000D+00 E= 6.639146D-02 - MO Center= -1.5D-01, -2.0D+00, -1.5D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.708782D-02 + MO Center= -8.5D-02, -1.9D+00, -9.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.575995 5 Li s 131 -9.617980 7 Li s - 69 -7.890034 5 Li s 127 7.887271 7 Li s - 33 3.226920 2 H s 53 -3.197891 4 H s - 13 -2.551959 1 Li pz 11 2.504474 1 Li px - 101 -2.346900 6 Li pz 99 2.307831 6 Li px + 73 10.486357 5 Li s 131 -10.498882 7 Li s + 69 -8.290575 5 Li s 127 8.299398 7 Li s + 33 3.358024 2 H s 53 -3.360739 4 H s + 13 -2.546171 1 Li pz 11 2.507937 1 Li px + 101 -2.449829 6 Li pz 99 2.414097 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.041072D-02 - MO Center= 1.1D-01, -1.7D-01, 8.7D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.065043D-02 + MO Center= 1.0D-01, -1.5D-01, -2.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.324057 6 Li pz 101 -2.247608 6 Li pz - 103 -2.256765 6 Li px 99 2.180750 6 Li px - 15 2.082901 1 Li px 17 -2.081452 1 Li pz - 11 -1.971029 1 Li px 13 1.957006 1 Li pz - 132 -1.700997 7 Li px 76 1.686447 5 Li pz + 105 2.403030 6 Li pz 101 -2.329767 6 Li pz + 15 2.273921 1 Li px 11 -2.180393 1 Li px + 103 -2.146783 6 Li px 17 -2.082279 1 Li pz + 99 2.033610 6 Li px 13 1.951316 1 Li pz + 76 1.725072 5 Li pz 72 -1.710987 5 Li pz - Vector 51 Occ=0.000000D+00 E= 7.079075D-02 - MO Center= -2.8D-02, -2.2D-01, -1.2D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.082874D-02 + MO Center= -7.6D-02, -2.3D-01, 4.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.056669 1 Li s 102 -29.731490 6 Li s - 10 -21.349225 1 Li s 98 21.307405 6 Li s - 11 -3.561635 1 Li px 13 -3.543004 1 Li pz - 99 -3.509949 6 Li px 100 3.516417 6 Li py - 101 -3.413310 6 Li pz 12 -3.315690 1 Li py + 14 30.490446 1 Li s 102 -30.354796 6 Li s + 10 -22.083885 1 Li s 98 22.078874 6 Li s + 13 -3.760655 1 Li pz 99 -3.714539 6 Li px + 11 -3.653070 1 Li px 100 3.535222 6 Li py + 101 -3.481089 6 Li pz 17 3.334667 1 Li pz - Vector 52 Occ=0.000000D+00 E= 7.681750D-02 - MO Center= 3.8D-03, -9.6D-01, -3.3D-03, r^2= 1.9D+01 + Vector 52 Occ=0.000000D+00 E= 7.687652D-02 + MO Center= -6.9D-03, -9.5D-01, -1.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.418293 6 Li s 131 -9.750294 7 Li s - 73 -9.697482 5 Li s 14 9.352945 1 Li s - 33 -7.338372 2 H s 53 -7.349971 4 H s - 127 5.205324 7 Li s 69 5.176183 5 Li s - 98 -2.607350 6 Li s 104 1.947916 6 Li py + 102 10.071954 6 Li s 73 -9.637122 5 Li s + 131 -9.642687 7 Li s 14 9.505799 1 Li s + 33 -7.330310 2 H s 53 -7.328554 4 H s + 69 5.698603 5 Li s 127 5.702344 7 Li s + 98 -2.766160 6 Li s 10 -2.101586 1 Li s - Vector 53 Occ=0.000000D+00 E= 7.898054D-02 - MO Center= -1.6D-02, -2.6D-01, -2.9D-02, r^2= 3.1D+01 + Vector 53 Occ=0.000000D+00 E= 7.829583D-02 + MO Center= -1.3D-02, -1.8D-01, -1.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.817201 6 Li s 73 -20.034706 5 Li s - 131 -19.810952 7 Li s 14 19.185110 1 Li s - 98 -18.317321 6 Li s 69 18.216958 5 Li s - 127 18.167720 7 Li s 10 -16.972615 1 Li s - 43 -7.046512 3 H s 150 -6.961710 8 H s + 102 21.054554 6 Li s 73 -20.718283 5 Li s + 131 -20.741972 7 Li s 14 20.595962 1 Li s + 69 18.188579 5 Li s 127 18.201428 7 Li s + 98 -17.750943 6 Li s 10 -17.297875 1 Li s + 43 -7.250827 3 H s 150 -6.997189 8 H s - Vector 54 Occ=0.000000D+00 E= 8.037187D-02 - MO Center= -8.5D-03, -1.1D+00, -1.6D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.079984D-02 + MO Center= -1.7D-02, -1.1D+00, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.568410 1 Li s 102 -15.165647 6 Li s - 10 -10.413285 1 Li s 98 8.307501 6 Li s - 43 -3.366260 3 H s 15 3.183502 1 Li px - 17 3.102536 1 Li pz 103 3.032456 6 Li px - 105 2.968252 6 Li pz 11 -2.943523 1 Li px + 14 16.142472 1 Li s 102 -15.068173 6 Li s + 10 -9.379336 1 Li s 98 8.461817 6 Li s + 15 3.047734 1 Li px 17 3.001333 1 Li pz + 103 3.007929 6 Li px 105 2.983500 6 Li pz + 11 -2.832115 1 Li px 43 -2.839380 3 H s - Vector 55 Occ=0.000000D+00 E= 8.146539D-02 - MO Center= -4.5D-03, -4.0D-02, 8.0D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.169822D-02 + MO Center= 5.6D-05, -9.2D-02, -2.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.961857 7 Li s 73 15.723037 5 Li s - 33 3.136541 2 H s 53 -3.067989 4 H s - 134 2.601217 7 Li pz 74 -2.545413 5 Li px - 76 2.493583 5 Li pz 132 -2.504866 7 Li px - 127 1.689239 7 Li s 69 -1.444033 5 Li s + 73 15.913218 5 Li s 131 -15.879301 7 Li s + 53 -2.756099 4 H s 33 2.737824 2 H s + 134 2.624516 7 Li pz 74 -2.570137 5 Li px + 76 2.576110 5 Li pz 132 -2.523871 7 Li px + 97 -1.431080 6 Li pz 9 -1.418843 1 Li pz - Vector 56 Occ=0.000000D+00 E= 9.782035D-02 - MO Center= 4.7D-03, 7.8D-01, 9.3D-03, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.675365D-02 + MO Center= 8.7D-03, 7.7D-01, 1.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.296713 5 Li s 131 -14.337928 7 Li s - 69 -7.937844 5 Li s 127 7.945945 7 Li s - 33 -4.670876 2 H s 53 4.689243 4 H s - 71 2.499114 5 Li py 129 -2.483549 7 Li py - 134 2.197931 7 Li pz 74 -2.143100 5 Li px + 73 14.722239 5 Li s 131 -14.746730 7 Li s + 69 -7.886000 5 Li s 127 7.913324 7 Li s + 33 -4.763089 2 H s 53 4.775011 4 H s + 71 2.514109 5 Li py 129 -2.501685 7 Li py + 134 2.234758 7 Li pz 74 -2.190221 5 Li px - Vector 57 Occ=0.000000D+00 E= 1.019879D-01 - MO Center= 2.2D-03, 1.0D+00, 6.3D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.015457D-01 + MO Center= 2.6D-04, 1.0D+00, 6.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.844395 3 H s 150 -9.509998 8 H s - 14 8.868744 1 Li s 102 -8.514531 6 Li s - 149 2.555736 8 H s 42 -2.483923 3 H s - 98 2.224432 6 Li s 10 -1.664472 1 Li s - 15 1.532676 1 Li px 17 1.518361 1 Li pz + 14 9.993160 1 Li s 43 10.012867 3 H s + 102 -9.764664 6 Li s 150 -9.665840 8 H s + 149 2.582035 8 H s 42 -2.521607 3 H s + 98 2.217231 6 Li s 10 -1.696786 1 Li s + 15 1.644931 1 Li px 17 1.613935 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.096819D-01 - MO Center= 2.4D-02, -1.3D-01, 2.7D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.096919D-01 + MO Center= 2.6D-02, -1.1D-01, 2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.487196 5 Li s 127 10.505261 7 Li s - 14 -8.926272 1 Li s 102 -8.350211 6 Li s - 73 8.279868 5 Li s 131 8.273459 7 Li s - 33 -6.015762 2 H s 53 -6.004278 4 H s - 150 -4.824750 8 H s 43 -4.717941 3 H s + 69 10.871391 5 Li s 127 10.880582 7 Li s + 14 -8.619939 1 Li s 102 -8.477284 6 Li s + 73 8.181127 5 Li s 131 8.181530 7 Li s + 33 -6.166125 2 H s 53 -6.164775 4 H s + 150 -5.076491 8 H s 43 -4.892113 3 H s - Vector 59 Occ=0.000000D+00 E= 1.301408D-01 - MO Center= -1.9D-02, -4.0D-01, -2.1D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.303670D-01 + MO Center= -1.6D-02, -3.9D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -46.147865 6 Li s 14 45.710808 1 Li s - 10 10.018474 1 Li s 98 -9.947231 6 Li s - 15 5.358893 1 Li px 17 5.286009 1 Li pz - 103 5.288500 6 Li px 105 5.179927 6 Li pz - 104 -3.744704 6 Li py 6 -3.505295 1 Li s + 102 -47.256505 6 Li s 14 46.983124 1 Li s + 10 10.310801 1 Li s 98 -10.273548 6 Li s + 15 5.467698 1 Li px 17 5.399770 1 Li pz + 103 5.374808 6 Li px 105 5.272982 6 Li pz + 104 -3.812165 6 Li py 6 -3.661056 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.450910D-01 - MO Center= 7.2D-03, -1.7D-02, 7.5D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.461008D-01 + MO Center= 4.2D-03, 4.1D-02, 5.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.902496 1 Li s 73 -4.801428 5 Li s - 131 -4.779060 7 Li s 102 4.742439 6 Li s - 65 2.438061 5 Li s 123 2.437284 7 Li s - 96 -2.335225 6 Li py 8 -2.247986 1 Li py - 126 -2.201407 7 Li pz 68 2.179122 5 Li pz + 14 5.180395 1 Li s 73 -4.906101 5 Li s + 131 -4.913681 7 Li s 102 4.678971 6 Li s + 65 2.695374 5 Li s 123 2.700315 7 Li s + 96 -2.432783 6 Li py 126 -2.396129 7 Li pz + 8 -2.373617 1 Li py 66 -2.350702 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.797016D-01 - MO Center= -3.4D-03, -6.5D-01, -7.0D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.804851D-01 + MO Center= -8.0D-03, -7.1D-01, -1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.404217 6 Li s 73 -8.482459 5 Li s - 131 -8.494179 7 Li s 14 8.125292 1 Li s - 69 -5.257984 5 Li s 127 -5.255807 7 Li s - 98 4.088043 6 Li s 10 3.748383 1 Li s - 100 2.417577 6 Li py 12 2.286654 1 Li py + 102 8.943947 6 Li s 14 8.466351 1 Li s + 73 -8.419418 5 Li s 131 -8.433039 7 Li s + 69 -5.583105 5 Li s 127 -5.586176 7 Li s + 98 4.354628 6 Li s 10 4.181632 1 Li s + 100 2.515352 6 Li py 12 2.405429 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.912758D-01 - MO Center= 7.8D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.916375D-01 + MO Center= 9.7D-03, 5.4D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.837692 5 Li dxy 145 -0.829580 7 Li dyz - 142 -0.814757 7 Li dxy 87 0.797539 5 Li dyz - 88 0.388772 5 Li dzz 141 -0.385027 7 Li dxx - 83 -0.352474 5 Li dxx 146 0.348912 7 Li dzz - 28 -0.300029 1 Li dyz 116 0.297833 6 Li dyz + 84 0.839780 5 Li dxy 145 -0.829232 7 Li dyz + 142 -0.816735 7 Li dxy 87 0.799361 5 Li dyz + 88 0.409264 5 Li dzz 141 -0.405583 7 Li dxx + 83 -0.371025 5 Li dxx 146 0.367143 7 Li dzz + 97 -0.288436 6 Li pz 9 0.284240 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.099293D-01 - MO Center= -2.6D-02, -6.7D-01, -3.0D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.116900D-01 + MO Center= -2.7D-02, -6.3D-01, -3.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.972500 6 Li s 14 3.927799 1 Li s - 42 2.630765 3 H s 149 -2.609830 8 H s - 98 2.485173 6 Li s 10 -2.215103 1 Li s - 43 1.090680 3 H s 150 -1.080005 8 H s - 26 -0.791317 1 Li dxz 114 0.792687 6 Li dxz + 102 -4.772674 6 Li s 14 4.732891 1 Li s + 42 2.719059 3 H s 149 -2.690685 8 H s + 98 2.443256 6 Li s 10 -2.204944 1 Li s + 43 1.102601 3 H s 150 -1.099389 8 H s + 26 -0.849502 1 Li dxz 114 0.850392 6 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.127174D-01 - MO Center= -3.1D-03, 3.4D-01, -3.4D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.126610D-01 + MO Center= 1.6D-03, 3.4D-01, 2.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.090921 5 Li s 131 -4.098474 7 Li s - 53 3.667786 4 H s 33 -3.649480 2 H s - 86 -0.859311 5 Li dyy 144 0.862265 7 Li dyy - 65 -0.846622 5 Li s 123 0.845051 7 Li s - 67 0.822372 5 Li py 125 -0.813622 7 Li py + 73 4.355516 5 Li s 131 -4.361482 7 Li s + 33 -3.712312 2 H s 53 3.712259 4 H s + 65 -0.912119 5 Li s 123 0.911586 7 Li s + 67 0.897203 5 Li py 125 -0.900292 7 Li py + 86 -0.882188 5 Li dyy 144 0.886515 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.184248D-01 - MO Center= -1.4D-02, -3.7D-01, -1.6D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.181236D-01 + MO Center= -1.2D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.643254 1 Li dyz 25 -0.630207 1 Li dxy - 9 -0.602059 1 Li pz 7 0.586796 1 Li px - 97 0.566914 6 Li pz 113 0.558765 6 Li dxy - 116 -0.561326 6 Li dyz 95 -0.553307 6 Li px - 83 -0.500287 5 Li dxx 88 0.499636 5 Li dzz + 28 0.642481 1 Li dyz 25 -0.627039 1 Li dxy + 9 -0.623220 1 Li pz 7 0.618218 1 Li px + 97 0.608381 6 Li pz 95 -0.598601 6 Li px + 116 -0.580626 6 Li dyz 113 0.575497 6 Li dxy + 83 -0.486260 5 Li dxx 146 0.485544 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.327367D-01 - MO Center= 4.7D-03, -5.1D-01, 3.3D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.342296D-01 + MO Center= 6.9D-04, -4.7D-01, -2.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.499351 5 Li s 131 -7.513782 7 Li s - 33 -5.469910 2 H s 53 5.470746 4 H s - 32 -2.035073 2 H s 52 2.025870 4 H s - 69 -1.951723 5 Li s 127 1.948321 7 Li s - 65 -1.642514 5 Li s 123 1.647083 7 Li s + 73 7.188994 5 Li s 131 -7.197413 7 Li s + 33 -5.078686 2 H s 53 5.086370 4 H s + 52 1.981335 4 H s 32 -1.971181 2 H s + 69 -1.753071 5 Li s 127 1.759324 7 Li s + 65 -1.571785 5 Li s 123 1.571184 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.465131D-01 - MO Center= 1.9D-02, -3.6D-01, 1.8D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.449391D-01 + MO Center= 2.2D-02, -3.1D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.551076 6 Li s 10 6.448507 1 Li s - 32 -5.883968 2 H s 52 -5.890477 4 H s - 69 -4.911415 5 Li s 127 -4.911532 7 Li s - 33 -3.121495 2 H s 53 -3.136755 4 H s - 125 -2.495378 7 Li py 67 -2.476343 5 Li py + 10 6.217888 1 Li s 98 6.222242 6 Li s + 32 -5.710050 2 H s 52 -5.703583 4 H s + 69 -4.726619 5 Li s 127 -4.717169 7 Li s + 33 -2.733863 2 H s 53 -2.731509 4 H s + 125 -2.642231 7 Li py 67 -2.627440 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.581399D-01 - MO Center= 2.3D-04, -7.9D-02, -2.8D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.558424D-01 + MO Center= -7.0D-03, -8.4D-02, -5.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.200286 5 Li s 102 8.213225 6 Li s - 131 -8.191206 7 Li s 14 8.083029 1 Li s - 65 3.437434 5 Li s 123 3.435838 7 Li s - 126 -2.838780 7 Li pz 66 -2.784703 5 Li px - 68 2.793926 5 Li pz 124 2.756105 7 Li px + 14 8.746850 1 Li s 73 -8.660071 5 Li s + 131 -8.688120 7 Li s 102 8.471238 6 Li s + 69 4.069651 5 Li s 127 4.077038 7 Li s + 65 3.824795 5 Li s 123 3.834294 7 Li s + 126 -3.330606 7 Li pz 66 -3.264678 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.683837D-01 - MO Center= -4.3D-02, -9.0D-01, -4.7D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.682333D-01 + MO Center= -1.8D-02, -9.1D-01, -2.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.720578 1 Li s 102 -30.713370 6 Li s - 6 -7.677953 1 Li s 94 7.637032 6 Li s - 7 -6.040525 1 Li px 9 -5.956215 1 Li pz - 95 -5.959313 6 Li px 97 -5.857323 6 Li pz - 15 3.395355 1 Li px 17 3.351266 1 Li pz + 14 31.706461 1 Li s 102 -31.767278 6 Li s + 6 -7.909729 1 Li s 94 7.912006 6 Li s + 7 -6.145820 1 Li px 9 -6.057250 1 Li pz + 95 -6.085880 6 Li px 97 -5.974875 6 Li pz + 15 3.485533 1 Li px 17 3.442058 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.706712D-01 - MO Center= 1.7D-02, 9.2D-02, 1.5D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.717115D-01 + MO Center= -5.9D-03, 9.4D-02, -5.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.840540 5 Li s 127 6.832990 7 Li s - 10 -3.120606 1 Li s 98 -2.843754 6 Li s - 102 -2.763854 6 Li s 33 -2.473552 2 H s - 53 -2.477793 4 H s 43 -2.458679 3 H s - 150 -2.385641 8 H s 32 -1.662537 2 H s + 69 6.787512 5 Li s 127 6.786963 7 Li s + 10 -2.928568 1 Li s 98 -2.799244 6 Li s + 33 -2.564919 2 H s 53 -2.565683 4 H s + 43 -2.483808 3 H s 150 -2.378348 8 H s + 102 -1.858268 6 Li s 32 -1.689148 2 H s - Vector 71 Occ=0.000000D+00 E= 2.807743D-01 - MO Center= 1.1D-03, 8.0D-01, 7.7D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.786821D-01 + MO Center= 1.0D-02, 8.0D-01, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.602326 5 Li s 131 -5.620324 7 Li s - 69 3.948429 5 Li s 127 -3.963650 7 Li s - 33 -2.069183 2 H s 53 2.074626 4 H s - 72 1.680274 5 Li pz 128 -1.661931 7 Li px - 130 1.619996 7 Li pz 70 -1.589999 5 Li px + 73 5.916835 5 Li s 131 -5.939030 7 Li s + 69 4.112869 5 Li s 127 -4.120413 7 Li s + 33 -1.958829 2 H s 53 1.953663 4 H s + 72 1.702768 5 Li pz 128 -1.679070 7 Li px + 130 1.686174 7 Li pz 70 -1.654293 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.848790D-01 - MO Center= 9.1D-03, -6.5D-01, 5.6D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.843602D-01 + MO Center= -5.1D-03, -6.3D-01, -8.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.048627 6 Li dxx 117 -1.047655 6 Li dzz - 24 1.035189 1 Li dxx 29 -1.033888 1 Li dzz - 70 -0.532508 5 Li px 130 0.521220 7 Li pz - 73 0.517819 5 Li s 131 -0.507290 7 Li s - 88 -0.370229 5 Li dzz 141 0.366038 7 Li dxx + 117 -1.051791 6 Li dzz 24 1.045948 1 Li dxx + 29 -1.044793 1 Li dzz 112 1.049890 6 Li dxx + 70 -0.446241 5 Li px 130 0.444986 7 Li pz + 141 0.358991 7 Li dxx 9 -0.353322 1 Li pz + 88 -0.354487 5 Li dzz 7 0.345752 1 Li px - Vector 73 Occ=0.000000D+00 E= 3.020770D-01 - MO Center= -8.7D-03, 5.1D-01, -7.3D-03, r^2= 1.6D+01 + Vector 73 Occ=0.000000D+00 E= 3.006936D-01 + MO Center= -5.5D-03, 3.8D-01, -2.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.405062 1 Li s 73 -7.378911 5 Li s - 131 -7.363915 7 Li s 102 5.937291 6 Li s - 65 4.355411 5 Li s 123 4.351870 7 Li s - 96 -3.618150 6 Li py 8 -3.552215 1 Li py - 126 -3.390088 7 Li pz 66 -3.327057 5 Li px + 14 7.782615 1 Li s 73 -7.298567 5 Li s + 131 -7.316769 7 Li s 102 6.441887 6 Li s + 65 4.322953 5 Li s 123 4.330010 7 Li s + 96 -3.670031 6 Li py 8 -3.612887 1 Li py + 126 -3.411627 7 Li pz 66 -3.341402 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.113006D-01 - MO Center= 2.7D-02, 1.3D-01, 2.7D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.114116D-01 + MO Center= 2.0D-02, 1.5D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.884975 6 Li s 14 17.874942 1 Li s - 94 3.797936 6 Li s 6 -3.499870 1 Li s - 95 -3.289760 6 Li px 97 -3.233453 6 Li pz - 7 -3.142888 1 Li px 9 -3.091917 1 Li pz - 114 2.359404 6 Li dxz 26 -2.320626 1 Li dxz + 102 -18.604499 6 Li s 14 17.962883 1 Li s + 94 3.732944 6 Li s 6 -3.504884 1 Li s + 95 -3.216576 6 Li px 97 -3.162494 6 Li pz + 7 -3.117844 1 Li px 9 -3.070165 1 Li pz + 26 -2.319738 1 Li dxz 114 2.317139 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.260923D-01 - MO Center= -2.6D-02, -2.2D-01, -2.7D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.266968D-01 + MO Center= -2.1D-02, -2.0D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.187481 1 Li s 102 -14.253659 6 Li s - 98 7.487199 6 Li s 10 -7.288961 1 Li s - 149 -2.841650 8 H s 42 2.708504 3 H s - 6 -2.396211 1 Li s 7 -2.277469 1 Li px - 95 -2.271015 6 Li px 9 -2.254662 1 Li pz + 14 13.879594 1 Li s 102 -13.940397 6 Li s + 98 7.697590 6 Li s 10 -7.541779 1 Li s + 149 -2.916562 8 H s 42 2.789035 3 H s + 6 -2.335586 1 Li s 7 -2.208056 1 Li px + 95 -2.195492 6 Li px 9 -2.173426 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.352591D-01 - MO Center= 7.8D-04, -3.6D-01, -8.8D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.309204D-01 + MO Center= -8.8D-04, -2.0D-01, -5.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.986004 5 Li s 131 -9.910378 7 Li s - 97 -2.954328 6 Li pz 95 2.908066 6 Li px - 9 -2.873120 1 Li pz 7 2.858418 1 Li px - 52 -2.754407 4 H s 32 2.724868 2 H s - 68 -2.080969 5 Li pz 126 -2.090646 7 Li pz + 73 11.503603 5 Li s 131 -11.515545 7 Li s + 97 -3.049431 6 Li pz 9 -3.017670 1 Li pz + 95 2.993311 6 Li px 7 2.960228 1 Li px + 67 2.531732 5 Li py 125 -2.513081 7 Li py + 126 -2.401268 7 Li pz 66 2.361049 5 Li px - Vector 77 Occ=0.000000D+00 E= 3.378501D-01 - MO Center= 1.3D-02, 9.8D-02, 2.1D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.401867D-01 + MO Center= 1.9D-02, 2.7D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.832662 5 Li s 127 4.827227 7 Li s - 14 4.597528 1 Li s 131 -4.076813 7 Li s - 43 -3.997822 3 H s 73 -3.927288 5 Li s - 10 -3.831741 1 Li s 150 -3.772303 8 H s - 102 3.590541 6 Li s 98 -3.273062 6 Li s + 69 5.364009 5 Li s 127 5.387408 7 Li s + 43 -4.478452 3 H s 150 -4.254276 8 H s + 10 -3.870965 1 Li s 14 3.700328 1 Li s + 98 -3.263951 6 Li s 131 -3.256397 7 Li s + 73 -3.207555 5 Li s 102 2.918712 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.513675D-01 - MO Center= -4.8D-03, 1.0D+00, 1.8D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.519224D-01 + MO Center= 5.9D-03, 8.5D-01, 1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.635724 5 Li s 131 -7.663543 7 Li s - 32 -5.602395 2 H s 52 5.609053 4 H s - 67 3.989154 5 Li py 125 -3.988021 7 Li py - 65 -3.822846 5 Li s 123 3.825197 7 Li s - 69 -2.466302 5 Li s 127 2.468635 7 Li s + 73 6.475808 5 Li s 131 -6.484933 7 Li s + 32 -5.731241 2 H s 52 5.729294 4 H s + 67 3.787690 5 Li py 125 -3.786600 7 Li py + 65 -3.684964 5 Li s 123 3.687462 7 Li s + 69 -2.462896 5 Li s 127 2.448954 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.647710D-01 - MO Center= -5.3D-02, -4.3D-01, -6.0D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.663819D-01 + MO Center= -3.1D-02, -3.6D-01, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.683475 7 Li s 73 7.627968 5 Li s - 69 -3.684509 5 Li s 127 3.671662 7 Li s - 65 -2.292954 5 Li s 123 2.291126 7 Li s - 68 -1.836660 5 Li pz 124 1.799655 7 Li px - 126 -1.760791 7 Li pz 66 1.727963 5 Li px + 73 7.631740 5 Li s 131 -7.588609 7 Li s + 69 -3.783515 5 Li s 127 3.781949 7 Li s + 65 -2.358432 5 Li s 123 2.362292 7 Li s + 68 -1.784898 5 Li pz 124 1.761239 7 Li px + 126 -1.728324 7 Li pz 66 1.701878 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.706022D-01 - MO Center= 8.2D-03, -4.0D-01, 5.9D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.710949D-01 + MO Center= 9.1D-03, 1.9D-01, 8.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.595606 6 Li s 14 9.947040 1 Li s - 73 -9.927657 5 Li s 131 -9.930971 7 Li s - 67 -3.195386 5 Li py 125 -3.202630 7 Li py - 33 2.998506 2 H s 42 2.982411 3 H s - 53 2.992617 4 H s 98 -2.847804 6 Li s + 102 10.265805 6 Li s 14 10.070829 1 Li s + 73 -9.825970 5 Li s 131 -9.809229 7 Li s + 42 3.704275 3 H s 149 3.583502 8 H s + 67 -3.049578 5 Li py 125 -3.057590 7 Li py + 94 -2.149067 6 Li s 6 -2.131975 1 Li s - Vector 81 Occ=0.000000D+00 E= 3.730371D-01 - MO Center= 5.2D-02, -6.2D-01, 4.7D-02, r^2= 1.0D+01 + Vector 81 Occ=0.000000D+00 E= 3.727418D-01 + MO Center= 2.3D-02, -5.9D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.247688 6 Li pz 99 -1.208668 6 Li px - 13 -1.123078 1 Li pz 7 -1.110373 1 Li px - 9 1.096694 1 Li pz 11 1.099766 1 Li px - 105 -1.054578 6 Li pz 73 -1.019931 5 Li s - 103 0.971409 6 Li px 95 0.945166 6 Li px + 9 -1.292199 1 Li pz 101 -1.295167 6 Li pz + 7 1.239262 1 Li px 99 1.233844 6 Li px + 13 1.221310 1 Li pz 97 1.194997 6 Li pz + 11 -1.180536 1 Li px 95 -1.135292 6 Li px + 105 1.037360 6 Li pz 103 -1.011872 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.738714D-01 - MO Center= 1.4D-02, 7.2D-01, 1.9D-02, r^2= 9.8D+00 + Vector 82 Occ=0.000000D+00 E= 3.733602D-01 + MO Center= 2.7D-03, 1.6D-01, 1.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.660830 6 Li s 14 4.409594 1 Li s - 73 -4.375065 5 Li s 131 -4.387780 7 Li s - 32 2.260789 2 H s 52 2.254943 4 H s - 149 2.115104 8 H s 42 2.064338 3 H s - 33 -1.216450 2 H s 53 -1.216919 4 H s + 102 4.984175 6 Li s 14 4.716799 1 Li s + 131 -4.697996 7 Li s 73 -4.638427 5 Li s + 32 -3.139657 2 H s 52 -3.130237 4 H s + 33 3.020964 2 H s 53 3.010020 4 H s + 98 -2.163954 6 Li s 10 -1.643155 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.874782D-01 - MO Center= -1.2D-02, -2.2D-01, -1.2D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.875567D-01 + MO Center= -1.6D-02, -3.3D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.662076 1 Li s 102 -12.567374 6 Li s - 10 2.340470 1 Li s 98 -2.175819 6 Li s - 15 1.994217 1 Li px 103 1.990637 6 Li px - 17 1.951910 1 Li pz 105 1.952351 6 Li pz - 12 1.747329 1 Li py 100 -1.707651 6 Li py + 14 12.891490 1 Li s 102 -12.792542 6 Li s + 15 2.064422 1 Li px 103 2.061097 6 Li px + 17 2.031345 1 Li pz 105 2.035882 6 Li pz + 12 1.801603 1 Li py 100 -1.757747 6 Li py + 8 -1.679991 1 Li py 96 1.661286 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.968561D-01 - MO Center= -1.0D-02, -4.6D-01, -1.6D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.973659D-01 + MO Center= -1.3D-02, -4.9D-01, -1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.499537 2 H s 53 3.513431 4 H s - 6 2.376154 1 Li s 94 2.272668 6 Li s - 102 -2.160015 6 Li s 14 -1.538887 1 Li s - 73 1.529232 5 Li s 131 1.527839 7 Li s - 42 1.517670 3 H s 69 -1.455365 5 Li s + 33 3.634329 2 H s 53 3.640645 4 H s + 6 2.407291 1 Li s 94 2.287387 6 Li s + 102 -1.878832 6 Li s 42 1.627097 3 H s + 69 -1.539768 5 Li s 127 -1.535452 7 Li s + 149 1.419118 8 H s 14 -1.358840 1 Li s - Vector 85 Occ=0.000000D+00 E= 4.017239D-01 - MO Center= -1.8D-02, -1.2D+00, -2.4D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.020379D-01 + MO Center= -1.6D-02, -9.6D-01, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.953954 6 Li s 10 9.875947 1 Li s - 11 2.606412 1 Li px 8 2.588975 1 Li py - 13 2.569544 1 Li pz 99 2.566627 6 Li px - 96 -2.524286 6 Li py 101 2.527937 6 Li pz - 94 -2.210953 6 Li s 149 -2.027702 8 H s + 98 -10.257325 6 Li s 10 10.194319 1 Li s + 102 -3.058227 6 Li s 14 2.939396 1 Li s + 11 2.626841 1 Li px 13 2.585828 1 Li pz + 99 2.583662 6 Li px 101 2.536790 6 Li pz + 8 2.498078 1 Li py 96 -2.427580 6 Li py - Vector 86 Occ=0.000000D+00 E= 4.089073D-01 - MO Center= -1.8D-02, -2.1D-01, -1.4D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.080271D-01 + MO Center= -7.7D-03, -2.9D-01, -8.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.268560 2 H s 52 -6.280432 4 H s - 9 -2.257728 1 Li pz 7 2.231871 1 Li px - 97 -2.231985 6 Li pz 95 2.197747 6 Li px - 33 -2.161366 2 H s 53 2.140077 4 H s - 73 1.435151 5 Li s 131 -1.433358 7 Li s + 32 6.734784 2 H s 52 -6.751285 4 H s + 9 -2.351223 1 Li pz 7 2.316338 1 Li px + 97 -2.327466 6 Li pz 95 2.283840 6 Li px + 33 -2.076628 2 H s 53 2.078622 4 H s + 73 1.856020 5 Li s 131 -1.855273 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.211563D-01 - MO Center= 1.2D-02, 6.1D-01, 1.3D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.202874D-01 + MO Center= 1.1D-02, 5.9D-01, 4.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.727109 5 Li px 124 -1.698909 7 Li px - 126 -1.702798 7 Li pz 68 1.677677 5 Li pz - 28 -1.210389 1 Li dyz 25 1.188237 1 Li dxy - 116 1.174584 6 Li dyz 113 -1.153960 6 Li dxy - 9 -1.119613 1 Li pz 97 1.115713 6 Li pz + 66 1.798663 5 Li px 124 -1.776304 7 Li px + 68 1.753577 5 Li pz 126 -1.761660 7 Li pz + 28 -1.282805 1 Li dyz 116 1.288430 6 Li dyz + 25 1.262894 1 Li dxy 113 -1.269138 6 Li dxy + 97 1.262461 6 Li pz 95 -1.241488 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.277331D-01 - MO Center= -1.8D-02, -3.6D-01, -1.3D-02, r^2= 8.9D+00 + Vector 88 Occ=0.000000D+00 E= 4.265990D-01 + MO Center= -5.7D-03, -2.7D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.309307 2 H s 52 -4.303722 4 H s - 73 -3.586141 5 Li s 131 3.559031 7 Li s - 53 -3.439176 4 H s 33 3.421184 2 H s - 67 -2.158747 5 Li py 125 2.161701 7 Li py - 86 1.711236 5 Li dyy 144 -1.717006 7 Li dyy + 32 4.090321 2 H s 52 -4.098798 4 H s + 33 3.377135 2 H s 53 -3.376467 4 H s + 131 2.931847 7 Li s 73 -2.917175 5 Li s + 67 -2.295515 5 Li py 125 2.285319 7 Li py + 86 1.874136 5 Li dyy 144 -1.859803 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.312928D-01 - MO Center= 4.1D-02, -1.4D-02, 3.8D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.320668D-01 + MO Center= 3.9D-01, 1.8D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.996631 8 H s 42 -3.660857 3 H s - 14 3.595711 1 Li s 102 -3.225139 6 Li s - 66 -1.773496 5 Li px 126 -1.753085 7 Li pz - 124 -1.696606 7 Li px 68 -1.678166 5 Li pz - 98 -1.677564 6 Li s 27 -1.273313 1 Li dyy + 69 8.384557 5 Li s 127 8.388832 7 Li s + 98 -6.033408 6 Li s 150 -4.616565 8 H s + 10 -4.493083 1 Li s 14 3.860944 1 Li s + 149 3.744218 8 H s 43 -3.657269 3 H s + 72 2.113571 5 Li pz 128 2.103438 7 Li px - Vector 90 Occ=0.000000D+00 E= 4.333403D-01 - MO Center= -1.8D-02, 4.2D-01, -1.9D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.324260D-01 + MO Center= -3.8D-01, 1.5D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.184007 5 Li s 127 11.186653 7 Li s - 10 -7.051764 1 Li s 98 -6.970835 6 Li s - 43 -5.563214 3 H s 150 -5.307006 8 H s - 130 -2.361566 7 Li pz 70 -2.312957 5 Li px - 72 2.275835 5 Li pz 128 2.238717 7 Li px + 69 7.469786 5 Li s 127 7.480183 7 Li s + 10 -5.546847 1 Li s 43 -4.340131 3 H s + 42 3.807268 3 H s 98 -3.720374 6 Li s + 102 3.566599 6 Li s 150 -3.013095 8 H s + 149 -2.097211 8 H s 130 -2.002495 7 Li pz - Vector 91 Occ=0.000000D+00 E= 4.489502D-01 - MO Center= -3.1D-02, -6.8D-01, -3.5D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.519444D-01 + MO Center= -2.5D-02, -6.4D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.261830 1 Li pz 97 3.269573 6 Li pz - 7 3.196702 1 Li px 95 -3.205327 6 Li px - 116 2.129624 6 Li dyz 113 -2.083070 6 Li dxy - 25 2.052629 1 Li dxy 28 -2.059616 1 Li dyz - 84 -1.648916 5 Li dxy 142 1.654246 7 Li dxy + 9 -3.325303 1 Li pz 97 3.301215 6 Li pz + 7 3.282342 1 Li px 95 -3.256544 6 Li px + 116 2.165902 6 Li dyz 113 -2.113029 6 Li dxy + 28 -2.080476 1 Li dyz 25 2.056089 1 Li dxy + 142 1.675362 7 Li dxy 84 -1.654921 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.546022D-01 - MO Center= -1.8D-02, -2.3D-01, -1.9D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.551515D-01 + MO Center= -4.9D-03, -1.4D-01, -7.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.705028 3 H s 149 2.491220 8 H s - 10 -2.061280 1 Li s 69 2.051271 5 Li s - 127 2.049192 7 Li s 8 1.993527 1 Li py - 126 2.000761 7 Li pz 68 -1.975812 5 Li pz - 98 -1.969754 6 Li s 66 1.932397 5 Li px + 42 2.996498 3 H s 149 2.808561 8 H s + 69 2.337575 5 Li s 127 2.332588 7 Li s + 10 -2.203002 1 Li s 98 -2.190366 6 Li s + 66 2.028411 5 Li px 68 -2.037425 5 Li pz + 124 -2.035421 7 Li px 126 2.027255 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.674829D-01 - MO Center= 1.8D-02, -2.3D-01, 2.0D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.678087D-01 + MO Center= 6.8D-03, -2.6D-01, 7.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.492656 5 Li s 131 -4.493159 7 Li s - 32 3.590757 2 H s 52 -3.590282 4 H s - 67 -3.443694 5 Li py 125 3.428523 7 Li py - 127 2.942156 7 Li s 69 -2.923689 5 Li s - 86 2.491253 5 Li dyy 144 -2.482435 7 Li dyy + 73 4.650061 5 Li s 131 -4.655799 7 Li s + 67 -3.281232 5 Li py 125 3.265237 7 Li py + 69 -2.986571 5 Li s 127 2.995791 7 Li s + 32 2.943573 2 H s 52 -2.941901 4 H s + 86 2.334720 5 Li dyy 144 -2.325644 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.796451D-01 - MO Center= -3.7D-02, -6.5D-01, -3.8D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.778076D-01 + MO Center= -2.4D-02, -6.0D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.768119 2 H s 52 4.773712 4 H s - 33 -3.699281 2 H s 53 -3.693432 4 H s - 10 3.328717 1 Li s 98 3.110054 6 Li s - 42 2.608277 3 H s 149 2.465016 8 H s - 102 -2.389812 6 Li s 73 2.217627 5 Li s + 32 4.625272 2 H s 52 4.629995 4 H s + 33 -3.854817 2 H s 53 -3.849140 4 H s + 10 3.054445 1 Li s 98 2.910716 6 Li s + 42 2.823477 3 H s 149 2.696981 8 H s + 102 -2.675668 6 Li s 14 -2.531692 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.872500D-01 - MO Center= 9.5D-03, -1.8D-01, 8.2D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.844153D-01 + MO Center= -3.8D-03, -1.4D-01, -4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.239858 6 Li py 8 4.116534 1 Li py - 14 -3.399876 1 Li s 102 3.332455 6 Li s - 43 3.238876 3 H s 150 -2.993802 8 H s - 115 -2.488500 6 Li dyy 114 2.470483 6 Li dxz - 26 -2.276215 1 Li dxz 27 2.255599 1 Li dyy + 8 4.155666 1 Li py 96 -4.141064 6 Li py + 14 -3.527300 1 Li s 102 3.463811 6 Li s + 43 3.395186 3 H s 150 -3.207410 8 H s + 115 -2.457415 6 Li dyy 114 2.378294 6 Li dxz + 27 2.307577 1 Li dyy 26 -2.218285 1 Li dxz - Vector 96 Occ=0.000000D+00 E= 5.381193D-01 - MO Center= 1.8D-01, 3.4D-01, 1.8D-01, r^2= 1.1D+01 + Vector 96 Occ=0.000000D+00 E= 5.389814D-01 + MO Center= 2.1D-01, 3.0D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.983143 6 Li s 73 -4.635660 5 Li s - 131 -4.637741 7 Li s 67 -3.510621 5 Li py - 96 -3.499948 6 Li py 125 -3.482289 7 Li py - 14 3.280171 1 Li s 8 -3.194980 1 Li py - 95 3.184201 6 Li px 150 -3.130072 8 H s + 102 6.055021 6 Li s 73 -4.642241 5 Li s + 131 -4.640950 7 Li s 95 3.476007 6 Li px + 96 -3.483121 6 Li py 67 -3.403646 5 Li py + 97 3.403597 6 Li pz 150 -3.388609 8 H s + 8 -3.365342 1 Li py 125 -3.374415 7 Li py + + Vector 97 Occ=0.000000D+00 E= 5.399728D-01 + MO Center= -1.9D-01, 3.6D-01, -1.9D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -4.610647 1 Li s 149 4.544755 8 H s + 6 4.479184 1 Li s 7 4.423538 1 Li px + 43 4.387516 3 H s 9 4.363246 1 Li pz + 42 -3.987887 3 H s 94 -3.329626 6 Li s + 26 2.824516 1 Li dxz 95 2.769815 6 Li px + + Vector 98 Occ=0.000000D+00 E= 6.025847D-01 + MO Center= -6.5D-03, -2.4D-01, -7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.501714 1 Li s 102 -22.205039 6 Li s + 7 -5.779729 1 Li px 9 -5.699497 1 Li pz + 95 -5.605094 6 Li px 97 -5.501026 6 Li pz + 6 -5.021161 1 Li s 94 4.988703 6 Li s + 98 -3.245649 6 Li s 10 3.222870 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.364307D-01 + MO Center= 6.4D-03, 4.3D-01, 8.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.767818 5 Li s 131 -11.812043 7 Li s + 126 -4.095080 7 Li pz 66 4.001456 5 Li px + 68 -3.924050 5 Li pz 124 3.886317 7 Li px + 67 3.665175 5 Li py 125 -3.632155 7 Li py + 143 -2.782501 7 Li dxz 85 2.761074 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.614960D-01 + MO Center= 4.3D-03, 5.1D-02, 4.2D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.219184 6 Li s 14 7.990337 1 Li s + 73 -7.924117 5 Li s 131 -7.888718 7 Li s + 65 4.285658 5 Li s 123 4.291723 7 Li s + 96 -3.466565 6 Li py 8 -3.307544 1 Li py + 126 -2.855596 7 Li pz 42 -2.827948 3 H s + + Vector 101 Occ=0.000000D+00 E= 8.175117D-01 + MO Center= 2.7D-02, 9.0D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.879265 2 H s 52 -3.886452 4 H s + 67 -2.432104 5 Li py 125 2.421103 7 Li py + 73 -1.866845 5 Li s 131 1.863145 7 Li s + 86 1.644758 5 Li dyy 144 -1.631199 7 Li dyy + 145 -1.504970 7 Li dyz 84 1.473439 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.503317D-01 + MO Center= 3.0D-03, 7.4D-02, 3.0D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.135138 1 Li s 94 3.119573 6 Li s + 42 2.714070 3 H s 149 2.606084 8 H s + 69 -2.211850 5 Li s 127 -2.207207 7 Li s + 102 2.113717 6 Li s 32 -1.779037 2 H s + 68 -1.768256 5 Li pz 126 1.769941 7 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.565738D-01 + MO Center= -1.2D-01, -2.6D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.182852 1 Li pz 7 1.165563 1 Li px + 29 -0.991087 1 Li dzz 24 0.981273 1 Li dxx + 97 0.869880 6 Li pz 95 -0.857794 6 Li px + 52 -0.673943 4 H s 32 0.658965 2 H s + 117 -0.653972 6 Li dzz 112 0.648911 6 Li dxx + + Vector 104 Occ=0.000000D+00 E= 8.577372D-01 + MO Center= 9.8D-02, -6.6D-01, 9.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.617455 2 H s 52 -2.628822 4 H s + 97 -1.036875 6 Li pz 95 1.018607 6 Li px + 112 -0.891311 6 Li dxx 117 0.885749 6 Li dzz + 127 -0.860775 7 Li s 69 0.847586 5 Li s + 65 -0.581928 5 Li s 123 0.578267 7 Li s + + Vector 105 Occ=0.000000D+00 E= 8.663913D-01 + MO Center= -8.0D-03, -6.7D-01, -1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.444140 6 Li s 10 2.369673 1 Li s + 102 1.718393 6 Li s 14 -1.677149 1 Li s + 6 -1.424650 1 Li s 94 1.424397 6 Li s + 43 -1.395059 3 H s 150 1.378417 8 H s + 115 -1.122533 6 Li dyy 27 1.073895 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.141937D-01 + MO Center= 1.0D-02, 6.1D-01, 1.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.650361 1 Li dxx 29 -0.653092 1 Li dzz + 49 0.652767 3 H pz 156 -0.649586 8 H pz + 47 -0.641727 3 H px 154 0.637458 8 H px + 9 -0.626919 1 Li pz 112 0.622561 6 Li dxx + 117 -0.624029 6 Li dzz 7 0.616807 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.592361D-01 + MO Center= 1.9D-02, 8.7D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.712474 6 Li s 73 -2.548939 5 Li s + 131 -2.548849 7 Li s 14 2.467059 1 Li s + 43 -1.796532 3 H s 150 -1.727151 8 H s + 33 1.290827 2 H s 6 1.282052 1 Li s + 53 1.263616 4 H s 94 1.238182 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.699555D-01 + MO Center= -4.7D-03, -2.0D-01, -7.8D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.276426 2 H s 52 -4.294670 4 H s + 65 2.082181 5 Li s 123 -2.081509 7 Li s + 53 1.755126 4 H s 33 -1.734859 2 H s + 67 -1.242122 5 Li py 85 -1.234723 5 Li dxz + 143 1.237637 7 Li dxz 125 1.224242 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.842126D-01 + MO Center= -8.2D-03, -4.2D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.510219 5 Li s 127 2.509846 7 Li s + 6 -2.209074 1 Li s 94 -2.163008 6 Li s + 33 -1.242263 2 H s 53 -1.242089 4 H s + 14 1.200432 1 Li s 98 -1.124361 6 Li s + 10 -1.104685 1 Li s 73 -1.013649 5 Li s + + Vector 110 Occ=0.000000D+00 E= 1.019914D+00 + MO Center= 2.4D-02, 1.1D+00, 3.0D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.604932 1 Li s 102 -13.669160 6 Li s + 42 3.125147 3 H s 149 -3.046465 8 H s + 7 -2.197424 1 Li px 9 -2.170297 1 Li pz + 95 -2.135606 6 Li px 97 -2.092282 6 Li pz + 96 1.870058 6 Li py 8 -1.646768 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.087337D+00 + MO Center= 2.1D-03, 3.0D-02, 2.2D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.416817 5 Li s 123 4.415552 7 Li s + 32 -4.000791 2 H s 52 -3.999700 4 H s + 69 -1.819187 5 Li s 127 -1.822902 7 Li s + 149 -1.724959 8 H s 10 1.714484 1 Li s + 42 -1.707416 3 H s 98 1.711822 6 Li s + + Vector 112 Occ=0.000000D+00 E= 1.095451D+00 + MO Center= -1.2D-02, -7.8D-01, -1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.645757 2 H s 52 1.643035 4 H s + 69 1.473771 5 Li s 127 1.475579 7 Li s + 108 -1.164859 6 Li dxz 20 -1.148957 1 Li dxz + 10 -1.119450 1 Li s 98 -1.122258 6 Li s + 149 1.079611 8 H s 42 1.053045 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.148543D+00 + MO Center= 1.5D-03, 2.4D-01, 6.5D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.506394 6 Li s 14 7.461892 1 Li s + 6 2.829274 1 Li s 94 -2.677050 6 Li s + 41 2.145810 3 H s 148 -2.139933 8 H s + 10 1.962354 1 Li s 98 -1.840672 6 Li s + 27 -1.373065 1 Li dyy 115 1.345333 6 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.158082D+00 + MO Center= -3.5D-03, -5.8D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.728181 1 Li dyz 19 0.712853 1 Li dxy + 110 0.709010 6 Li dyz 107 -0.701360 6 Li dxy + 28 0.519724 1 Li dyz 116 -0.518568 6 Li dyz + 25 -0.510728 1 Li dxy 113 0.509789 6 Li dxy + 136 -0.505479 7 Li dxy 81 0.500659 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.169268D+00 + MO Center= 1.9D-02, -2.2D-02, 1.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.095327 6 Li s 6 3.975381 1 Li s + 14 -3.475325 1 Li s 73 3.138463 5 Li s + 131 3.116927 7 Li s 102 -2.810958 6 Li s + 98 2.757253 6 Li s 10 2.546368 1 Li s + 65 -2.234220 5 Li s 123 -2.184652 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.178443D+00 + MO Center= -1.5D-02, 5.2D-02, -8.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -5.005026 7 Li s 65 4.977605 5 Li s + 127 -2.542099 7 Li s 69 2.523540 5 Li s + 131 2.260890 7 Li s 73 -2.226887 5 Li s + 141 1.366485 7 Li dxx 88 -1.359050 5 Li dzz + 83 -1.337588 5 Li dxx 146 1.332610 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.180489D+00 + MO Center= -4.8D-03, 5.9D-01, -4.9D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.626981 6 Li s 14 -3.215867 1 Li s + 10 -2.057754 1 Li s 98 1.854638 6 Li s + 148 -1.666452 8 H s 41 1.646835 3 H s + 150 -1.179280 8 H s 43 1.147844 3 H s + 27 0.778177 1 Li dyy 6 -0.763708 1 Li s + + Vector 118 Occ=0.000000D+00 E= 1.216705D+00 + MO Center= -1.7D-03, 2.4D-01, -4.8D-04, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.715637 2 H s 53 -1.723818 4 H s + 68 -1.251455 5 Li pz 124 1.235838 7 Li px + 126 -1.232787 7 Li pz 66 1.207509 5 Li px + 32 1.143646 2 H s 52 -1.143463 4 H s + 73 1.098884 5 Li s 131 -1.103952 7 Li s + + Vector 119 Occ=0.000000D+00 E= 1.219100D+00 + MO Center= 8.1D-03, -1.5D-01, 8.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.065466 6 Li dyz 9 -1.050210 1 Li pz + 7 1.040646 1 Li px 113 -1.041887 6 Li dxy + 97 1.021880 6 Li pz 28 -1.015660 1 Li dyz + 25 1.009895 1 Li dxy 95 -1.001149 6 Li px + 84 -0.853883 5 Li dxy 142 0.857191 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.243434D+00 + MO Center= -1.2D-02, -9.5D-01, -1.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.037081 6 Li s 14 5.951995 1 Li s + 94 4.090580 6 Li s 6 -4.046997 1 Li s + 98 3.206205 6 Li s 10 -3.183629 1 Li s + 96 1.700036 6 Li py 7 -1.616292 1 Li px + 9 -1.599350 1 Li pz 95 -1.575321 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.254630D+00 + MO Center= 1.3D-02, 6.7D-01, 1.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.597962 5 Li s 127 5.600979 7 Li s + 65 3.172673 5 Li s 98 -3.185395 6 Li s + 123 3.176297 7 Li s 10 -3.138153 1 Li s + 43 -3.141363 3 H s 150 -3.047149 8 H s + 32 2.281449 2 H s 52 2.281688 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.298619D+00 + MO Center= -2.1D-02, -3.6D-01, -2.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.623583 2 H s 53 2.621170 4 H s + 32 -1.861370 2 H s 52 -1.861196 4 H s + 14 1.647712 1 Li s 73 -1.520386 5 Li s + 131 -1.526813 7 Li s 102 1.388879 6 Li s + 10 -1.216166 1 Li s 98 -1.179342 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.319156D+00 + MO Center= -2.5D-02, -4.2D-01, 3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.740613 1 Li s 102 -3.722955 6 Li s + 94 1.566724 6 Li s 6 -1.467122 1 Li s + 96 1.088691 6 Li py 8 -1.017926 1 Li py + 9 -0.648898 1 Li pz 7 -0.642188 1 Li px + 95 -0.635995 6 Li px 97 -0.612994 6 Li pz + + Vector 124 Occ=0.000000D+00 E= 1.320514D+00 + MO Center= 1.0D-01, 4.8D-01, 4.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.606605 8 H pz 154 0.586373 8 H px + 77 0.574636 5 Li dxx 82 -0.554600 5 Li dzz + 140 -0.547749 7 Li dzz 135 0.532230 7 Li dxx + 47 -0.443135 3 H px 49 0.438614 3 H pz + 65 -0.380812 5 Li s 123 0.378157 7 Li s + + Vector 125 Occ=0.000000D+00 E= 1.324120D+00 + MO Center= -6.5D-02, 1.6D-01, -6.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.362509 5 Li s 123 -1.363963 7 Li s + 69 -0.896533 5 Li s 127 0.896239 7 Li s + 79 -0.880435 5 Li dxz 137 0.869731 7 Li dxz + 33 -0.803010 2 H s 53 0.799923 4 H s + 32 0.664223 2 H s 52 -0.661881 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.361439D+00 + MO Center= -2.1D-02, -1.1D+00, -2.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.528782 1 Li s 94 -6.523336 6 Li s + 115 2.308627 6 Li dyy 27 -2.274898 1 Li dyy + 98 -1.822879 6 Li s 10 1.795356 1 Li s + 114 -1.612185 6 Li dxz 26 1.566761 1 Li dxz + 29 -1.416673 1 Li dzz 24 -1.389657 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.383160D+00 + MO Center= 6.9D-03, -2.8D-01, 5.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.546618 6 Li dxx 111 -0.542636 6 Li dzz + 18 0.539821 1 Li dxx 23 -0.536321 1 Li dzz + 78 0.511911 5 Li dxy 139 -0.502581 7 Li dyz + 136 -0.490613 7 Li dxy 81 0.475859 5 Li dyz + 37 -0.441433 2 H px 57 0.433403 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.387563D+00 + MO Center= -4.8D-03, -5.5D-02, -1.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.264300 1 Li s 14 -1.268761 1 Li s + 131 1.181782 7 Li s 73 1.175813 5 Li s + 94 1.178728 6 Li s 102 -1.138762 6 Li s + 65 -1.056018 5 Li s 123 -1.055184 7 Li s + 98 -1.003896 6 Li s 10 -0.981732 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.456949D+00 + MO Center= -1.0D-02, -5.8D-01, -3.0D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.552807 7 Li s 73 4.481715 5 Li s + 123 -2.831425 7 Li s 65 2.725394 5 Li s + 144 1.551888 7 Li dyy 86 -1.507262 5 Li dyy + 146 1.483084 7 Li dzz 33 -1.462737 2 H s + 53 1.463352 4 H s 141 1.441638 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.459767D+00 + MO Center= -1.9D-02, -3.0D-01, -5.7D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.165494 6 Li s 6 3.146564 1 Li s + 65 2.445161 5 Li s 123 2.309660 7 Li s + 69 -2.053581 5 Li s 127 -2.020518 7 Li s + 98 1.690134 6 Li s 10 1.662067 1 Li s + 73 1.657764 5 Li s 14 -1.601263 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.491130D+00 + MO Center= 3.0D-03, 2.9D-01, 5.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.062845 5 Li s 123 -1.064239 7 Li s + 80 -0.801783 5 Li dyy 138 0.794894 7 Li dyy + 139 0.734252 7 Li dyz 78 -0.710889 5 Li dxy + 81 0.680613 5 Li dyz 136 -0.680655 7 Li dxy + 38 -0.627600 2 H py 58 0.629706 4 H py + + Vector 132 Occ=0.000000D+00 E= 1.554004D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.087989 3 H s 148 -6.091970 8 H s + 47 2.775396 3 H px 154 2.786759 8 H px + 49 2.730994 3 H pz 156 2.742956 8 H pz + 43 -2.277117 3 H s 150 2.212852 8 H s + 149 -1.751578 8 H s 42 1.710107 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.592329D+00 + MO Center= -5.2D-03, 1.3D-01, -5.5D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.092819 5 Li s 123 13.086832 7 Li s + 6 11.108541 1 Li s 94 10.962060 6 Li s + 86 -4.839121 5 Li dyy 144 -4.836369 7 Li dyy + 88 -4.580323 5 Li dzz 83 -4.554538 5 Li dxx + 141 -4.569480 7 Li dxx 146 -4.562596 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.648982D+00 + MO Center= 1.4D-02, 7.9D-01, 1.4D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.561611 5 Li s 123 -16.543269 7 Li s + 86 -6.597619 5 Li dyy 144 6.581193 7 Li dyy + 83 -6.286153 5 Li dxx 88 -6.266415 5 Li dzz + 146 6.297287 7 Li dzz 141 6.248267 7 Li dxx + 61 -3.106422 5 Li s 119 3.102577 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.697807D+00 + MO Center= -1.9D-02, -5.2D-01, -1.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.107255 1 Li s 94 13.983496 6 Li s + 65 -8.911820 5 Li s 123 -8.954105 7 Li s + 27 -5.746490 1 Li dyy 115 -5.769026 6 Li dyy + 24 -5.529895 1 Li dxx 29 -5.534487 1 Li dzz + 112 -5.438885 6 Li dxx 117 -5.435548 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.728244D+00 + MO Center= -1.1D-02, -1.1D+00, -1.6D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.903270 1 Li s 102 -14.950246 6 Li s + 94 -13.900218 6 Li s 6 13.719063 1 Li s + 112 6.559444 6 Li dxx 24 -6.507843 1 Li dxx + 117 6.532589 6 Li dzz 29 -6.486172 1 Li dzz + 115 6.033866 6 Li dyy 27 -5.915210 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.451425D+00 + MO Center= -6.2D-03, -4.4D-01, -1.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.582347 2 H s 52 2.589186 4 H s + 31 -1.963760 2 H s 51 -1.967339 4 H s + 102 -1.756906 6 Li s 131 1.731143 7 Li s + 14 -1.720258 1 Li s 73 1.725936 5 Li s + 33 -1.466154 2 H s 53 -1.467550 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.488110D+00 + MO Center= -1.8D-02, -8.2D-01, -1.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.188675 2 H s 52 -3.185448 4 H s + 31 -2.141657 2 H s 51 2.137137 4 H s + 73 1.905539 5 Li s 131 -1.901803 7 Li s + 33 -1.207017 2 H s 53 1.202195 4 H s + 30 1.169354 2 H s 50 -1.166782 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.552896D+00 + MO Center= 3.2D-02, 1.1D+00, 3.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.933073 8 H s 42 1.885369 3 H s + 69 1.508675 5 Li s 127 1.508949 7 Li s + 102 -1.353518 6 Li s 148 -1.359847 8 H s + 6 -1.259793 1 Li s 41 -1.242157 3 H s + 131 1.236516 7 Li s 73 1.230337 5 Li s + + Vector 140 Occ=0.000000D+00 E= 2.626645D+00 + MO Center= 3.1D-02, 1.5D+00, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.142014 3 H s 148 -4.090285 8 H s + 42 -2.698432 3 H s 149 2.601482 8 H s + 14 2.280333 1 Li s 102 -2.197045 6 Li s + 43 1.770229 3 H s 150 -1.723970 8 H s + 94 1.581405 6 Li s 6 -1.462210 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.477579D+00 + MO Center= -1.6D-02, -8.7D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.737083 6 Li s 14 -1.721363 1 Li s + 6 1.586417 1 Li s 94 -1.574206 6 Li s + 98 1.061336 6 Li s 10 -1.044957 1 Li s + 34 -0.658123 2 H px 54 -0.658048 4 H px + 36 -0.646771 2 H pz 56 -0.648140 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.495412D+00 + MO Center= -1.9D-02, -8.8D-01, -2.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667064 2 H px 54 -0.660655 4 H px + 56 -0.655793 4 H pz 36 0.650343 2 H pz + 97 0.605582 6 Li pz 9 -0.595263 1 Li pz + 37 -0.597602 2 H px 95 -0.596291 6 Li px + 57 0.591094 4 H px 7 0.585063 1 Li px + + Vector 143 Occ=0.000000D+00 E= 3.517092D+00 + MO Center= -1.9D-02, -9.1D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.410447 5 Li s 123 -1.413189 7 Li s + 73 -0.981125 5 Li s 131 0.983859 7 Li s + 35 -0.820614 2 H py 55 0.822663 4 H py + 38 0.804639 2 H py 58 -0.806740 4 H py + 67 -0.557447 5 Li py 125 0.556560 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.539460D+00 + MO Center= -1.5D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.348422 5 Li s 123 1.343252 7 Li s + 55 0.888886 4 H py 35 0.884315 2 H py + 32 -0.875002 2 H s 52 -0.878261 4 H s + 58 -0.874143 4 H py 38 -0.869437 2 H py + 69 -0.846326 5 Li s 127 -0.846808 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.590717D+00 + MO Center= -1.5D-02, -8.5D-01, -2.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.784018 2 H s 52 -1.789351 4 H s + 65 1.466307 5 Li s 123 -1.469333 7 Li s + 56 0.593911 4 H pz 34 -0.581088 2 H px + 36 0.568634 2 H pz 54 -0.564217 4 H px + 33 -0.531898 2 H s 53 0.532940 4 H s + + Vector 146 Occ=0.000000D+00 E= 3.642449D+00 + MO Center= -1.0D-03, -4.2D-02, 3.7D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.742847 1 Li s 32 1.743214 2 H s + 52 1.736713 4 H s 69 1.717685 5 Li s + 73 -1.710967 5 Li s 127 1.718934 7 Li s + 102 1.704667 6 Li s 131 -1.713006 7 Li s + 6 -1.406314 1 Li s 94 -1.406802 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.739405D+00 + MO Center= 2.2D-02, 8.9D-01, 2.6D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.146080 5 Li s 127 1.147313 7 Li s + 43 -1.028718 3 H s 14 0.989665 1 Li s + 150 -0.993109 8 H s 41 -0.987761 3 H s + 148 -0.987565 8 H s 32 -0.954697 2 H s + 52 -0.956109 4 H s 10 -0.890164 1 Li s + + Vector 148 Occ=0.000000D+00 E= 4.118744D+00 + MO Center= 4.1D-02, 1.5D+00, 4.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.636189 5 Li s 123 -1.630227 7 Li s + 153 -0.634024 8 H pz 46 -0.624530 3 H pz + 151 0.623859 8 H px 44 0.615005 3 H px + 156 0.514798 8 H pz 49 0.508404 3 H pz + 154 -0.506729 8 H px 47 -0.500987 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.164421D+00 + MO Center= 2.8D-02, 1.3D+00, 3.4D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.605579 3 H s 149 1.588489 8 H s + 6 1.323262 1 Li s 32 1.258861 2 H s + 52 1.257168 4 H s 94 1.250319 6 Li s + 65 -1.167153 5 Li s 123 -1.170925 7 Li s + 69 1.138783 5 Li s 127 1.141023 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.218121D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.110282 6 Li s 14 4.034082 1 Li s + 42 0.954119 3 H s 149 -0.945532 8 H s + 152 -0.933605 8 H py 45 0.926176 3 H py + 94 0.884024 6 Li s 48 -0.862684 3 H py + 155 0.847462 8 H py 6 -0.782686 1 Li s + + Vector 151 Occ=0.000000D+00 E= 4.221808D+00 + MO Center= 3.3D-02, 1.6D+00, 4.1D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.675180 3 H pz 44 0.665549 3 H px + 153 0.665820 8 H pz 151 -0.655758 8 H px + 49 0.638780 3 H pz 47 -0.626149 3 H px + 156 -0.626509 8 H pz 154 0.620839 8 H px + 68 -0.148957 5 Li pz 124 0.149529 7 Li px + + Vector 152 Occ=0.000000D+00 E= 4.312312D+00 + MO Center= 7.1D-03, 5.3D-02, 9.1D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.197484 5 Li s 123 2.201143 7 Li s + 94 -1.473498 6 Li s 6 -1.406169 1 Li s + 60 -0.791527 5 Li s 118 -0.792790 7 Li s + 89 0.760317 6 Li s 1 0.747261 1 Li s + 90 -0.713326 6 Li s 2 -0.703910 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.341289D+00 + MO Center= -2.8D-02, -1.2D+00, -3.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.449160 1 Li s 94 -3.440552 6 Li s + 14 -2.515565 1 Li s 102 2.511522 6 Li s + 1 -1.163445 1 Li s 89 1.155732 6 Li s + 98 1.078852 6 Li s 10 -1.064246 1 Li s + 2 1.048997 1 Li s 90 -1.041228 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.360053D+00 + MO Center= 1.7D-02, 9.1D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.760505 5 Li s 123 -2.758155 7 Li s + 60 -1.108901 5 Li s 118 1.108411 7 Li s + 61 0.980500 5 Li s 119 -0.980300 7 Li s + 80 -0.675800 5 Li dyy 138 0.675595 7 Li dyy + 82 -0.667301 5 Li dzz 77 -0.662943 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404615D+00 + MO Center= -4.6D-03, -2.9D-01, -5.5D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.419739 1 Li s 94 2.400103 6 Li s + 65 2.167411 5 Li s 123 2.170084 7 Li s + 1 -0.846572 1 Li s 89 -0.849200 6 Li s + 60 -0.753503 5 Li s 118 -0.753831 7 Li s + 115 -0.687356 6 Li dyy 24 -0.683426 1 Li dxx + + Vector 156 Occ=0.000000D+00 E= 5.671564D+00 + MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.845538 3 H s 148 -1.847601 8 H s + 102 1.364018 6 Li s 14 -1.329989 1 Li s + 42 1.240717 3 H s 149 -1.244938 8 H s + 47 1.096384 3 H px 154 1.099044 8 H px + 49 1.078849 3 H pz 156 1.081969 8 H pz alpha - beta orbital overlaps @@ -26341,98 +43247,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.994 0.994 0.998 0.998 0.999 0.999 1.000 0.958 0.727 0.991 + overlap 0.990 0.990 0.999 0.999 0.999 0.999 1.000 0.958 0.842 0.990 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 20 19 - overlap 0.779 0.926 0.985 0.926 0.942 0.982 0.925 0.983 0.726 0.968 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.898 0.928 0.985 0.929 0.942 0.981 0.925 0.984 0.735 0.973 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 21 23 22 25 27 26 28 34 29 - overlap 0.764 0.724 0.955 0.987 0.901 0.829 0.937 0.977 0.756 0.848 + beta 24 21 23 22 25 27 26 28 29 34 + overlap 0.790 0.730 0.958 0.992 0.908 0.859 0.941 0.978 0.946 0.861 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 31 35 39 33 37 36 36 40 - overlap 0.910 0.891 0.895 0.902 0.899 0.992 0.921 0.667 0.687 0.882 + beta 30 31 32 36 39 33 37 35 38 40 + overlap 0.909 0.905 0.887 0.907 0.901 0.928 0.886 0.909 0.872 0.879 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.946 0.987 0.982 0.897 0.938 0.894 0.988 0.893 0.852 0.978 + overlap 0.949 0.987 0.983 0.896 0.940 0.908 0.987 0.911 0.846 0.984 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.959 0.701 0.969 0.960 0.824 0.970 0.989 0.989 0.976 0.984 + overlap 0.963 0.666 0.798 0.791 0.800 0.970 0.989 0.990 0.978 0.986 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.992 0.992 0.996 0.983 0.876 0.991 0.883 + overlap 0.996 0.994 0.990 0.993 0.993 0.997 0.977 0.944 0.993 0.955 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 77 76 78 79 81 - overlap 0.752 0.754 0.817 0.776 0.942 0.992 0.982 0.979 0.994 0.988 + overlap 0.991 0.995 0.979 0.936 0.946 0.995 0.993 0.990 0.991 0.986 alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 83 82 84 85 87 86 89 88 90 - overlap 0.923 0.956 0.942 0.988 0.926 0.990 0.991 0.943 0.993 0.992 + beta 83 82 80 84 85 87 86 90 88 89 + overlap 0.944 0.890 0.902 0.984 0.919 0.994 0.996 0.685 0.995 0.719 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 97 96 98 99 100 - overlap 0.984 0.991 0.874 0.995 0.988 0.748 0.908 0.922 0.998 0.993 + overlap 0.989 0.997 0.868 0.996 0.988 0.718 0.873 0.923 0.998 0.991 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.983 0.955 0.997 0.995 0.955 0.980 0.995 0.990 0.986 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.994 0.979 0.932 0.997 0.983 0.948 0.978 0.995 0.987 0.985 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 121 - overlap 0.988 0.991 0.981 0.998 0.927 0.937 0.992 0.999 0.992 0.922 + beta 111 112 113 114 117 115 116 119 118 120 + overlap 0.974 0.977 0.967 0.999 0.939 0.964 0.992 0.999 0.992 0.996 alpha 121 122 123 124 125 126 127 128 129 130 - beta 120 122 124 125 123 126 127 128 132 129 - overlap 0.924 0.995 0.805 0.994 0.804 0.995 0.998 0.998 0.918 0.935 + beta 121 122 124 123 125 126 127 128 132 130 + overlap 0.994 0.996 0.975 0.995 0.980 0.994 0.995 0.998 0.970 0.991 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 140 139 137 138 - overlap 0.987 0.986 0.999 1.000 0.999 0.992 0.985 0.732 0.739 1.000 + beta 129 131 133 134 135 136 140 139 137 138 + overlap 0.988 0.988 0.999 1.000 1.000 0.992 0.983 0.723 0.731 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.804 1.000 1.000 0.999 0.919 0.978 0.662 0.956 0.825 1.000 + overlap 0.748 1.000 1.000 1.000 0.922 0.973 0.600 0.951 0.810 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.992 0.969 0.992 0.980 0.998 0.995 + overlap 0.995 0.965 0.996 0.979 0.999 0.994 -------------------------- Expectation value of S2: -------------------------- - = 0.7536 (Exact = 0.7500) + = 0.7537 (Exact = 0.7500) center of mass -------------- - x = -0.00423753 y = -0.22455427 z = -0.00542360 + x = -0.00412341 y = -0.20278628 z = -0.00508892 moments of inertia (a.u.) ------------------ - 267.786678295335 -1.507706316933 46.898748914406 - -1.507706316933 269.483391039585 -1.228030035005 - 46.898748914406 -1.228030035005 266.467719911270 + 263.784885257906 -1.240581720069 47.368402593338 + -1.240581720069 269.086836301184 -0.898826615907 + 47.368402593338 -0.898826615907 262.174602878451 Multipole analysis of the density --------------------------------- @@ -26441,20 +43347,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.005732 -0.018177 0.026642 -0.014198 - 1 0 1 0 0.019906 -0.093276 1.620467 -1.507285 - 1 0 0 1 -0.007067 -0.018420 0.032932 -0.021579 + 1 1 0 0 -0.000597 -0.011180 0.023561 -0.012979 + 1 0 1 0 0.099499 -0.180309 1.554527 -1.274718 + 1 0 0 1 -0.001849 -0.013549 0.029704 -0.018003 - 2 2 0 0 -4.633641 -37.084976 -28.853829 61.305164 - 2 1 1 0 0.119084 -0.373701 -0.486494 0.979279 - 2 1 0 1 -2.858651 8.816467 11.679956 -23.355074 - 2 0 2 0 -4.453165 -41.038774 -34.296879 70.882489 - 2 0 1 1 0.106088 -0.338510 -0.443827 0.888424 - 2 0 0 2 -4.556518 -37.328620 -29.211428 61.983529 + 2 2 0 0 -4.604211 -36.959217 -28.894706 61.249712 + 2 1 1 0 0.092586 -0.321114 -0.432236 0.845936 + 2 1 0 1 -2.790480 9.013492 11.836227 -23.640199 + 2 0 2 0 -4.836062 -40.126118 -33.478730 68.768786 + 2 0 1 1 0.071921 -0.275635 -0.377476 0.725031 + 2 0 0 2 -4.506399 -37.267207 -29.286982 62.047790 Line search: - step= 1.00 grad=-2.0D-05 hess= 2.9D-06 energy= -31.958905 mode=downhill - new step= 3.49 predicted energy= -31.958923 + step= 1.00 grad=-4.2D-04 hess= 1.4D-04 energy= -31.958779 mode=downhill + new step= 1.53 predicted energy= -31.958818 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 6 @@ -26468,14 +43382,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.95857551 -1.17847882 -0.94918459 - 2 h 1.0000 -0.95677433 -0.88066592 0.93152467 - 3 h 1.0000 -0.25998477 1.61930348 -0.24728356 - 4 h 1.0000 0.91946056 -0.87107783 -0.97607111 - 5 li 3.0000 1.29713326 0.84480313 -1.28543711 - 6 li 3.0000 0.91476577 -1.23900029 0.89335452 - 7 li 3.0000 -1.26980888 0.83114992 1.32115097 - 8 h 1.0000 0.33853040 1.58415843 0.34090567 + 1 li 3.0000 -0.95395453 -1.15633606 -0.94461591 + 2 h 1.0000 -0.96270510 -0.87558776 0.93948700 + 3 h 1.0000 -0.26000244 1.59892075 -0.24777342 + 4 h 1.0000 0.92829896 -0.86539386 -0.98152757 + 5 li 3.0000 1.29652306 0.83951851 -1.28678766 + 6 li 3.0000 0.91069430 -1.22375886 0.89051122 + 7 li 3.0000 -1.26939137 0.82620568 1.32136947 + 8 h 1.0000 0.33528363 1.56662370 0.33829633 Atomic Mass ----------- @@ -26484,13 +43398,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.1096273485 + Effective nuclear repulsion energy (a.u.) 22.2040471984 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0155415273 -1.4604936569 -0.0213027620 + -0.0141929538 -1.3578613957 -0.0190602723 NWChem DFT Module @@ -26524,9 +43438,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -26535,15 +43449,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -26551,7 +43465,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -26563,1962 +43477,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 356.1 - Time prior to 1st pass: 356.1 + Time after variat. SCF: 67.5 + Time prior to 1st pass: 67.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000044058698 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 14.999996351381 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589100498 -5.41D+01 9.96D-05 1.50D-05 360.7 - 6.32D-05 1.07D-05 - Grid integrated density: 15.000044029249 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9589218421 -1.18D-05 6.31D-05 3.36D-06 365.3 - 6.97D-06 6.45D-07 - Grid integrated density: 15.000044005522 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9589231574 -1.32D-06 1.39D-05 4.26D-07 369.8 - 3.31D-06 1.31D-07 - Grid integrated density: 15.000043996257 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9589235028 -3.45D-07 1.36D-05 9.90D-08 374.4 - 1.22D-06 2.85D-08 - Grid integrated density: 15.000043993580 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -31.9589235688 -6.60D-08 7.16D-06 5.97D-09 379.0 - 7.24D-07 8.06D-10 + d= 0,ls=0.0,diis 1 -31.9587995872 -5.42D+01 7.86D-05 2.20D-05 68.1 + 6.52D-05 2.01D-05 + Grid integrated density: 14.999996359478 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9588148689 -1.53D-05 2.55D-05 3.57D-06 68.6 + 8.15D-06 1.88D-06 + Grid integrated density: 14.999996358153 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9588164023 -1.53D-06 2.86D-05 4.36D-07 69.2 + 4.42D-06 2.43D-07 + Grid integrated density: 14.999996357530 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9588167402 -3.38D-07 1.38D-05 6.89D-08 69.7 + 1.33D-06 1.68D-08 + Grid integrated density: 14.999996356850 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9588168000 -5.98D-08 3.98D-06 6.14D-09 70.3 + 2.74D-07 9.00D-10 + Grid integrated density: 14.999996356730 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9588168028 -2.82D-09 7.73D-07 8.75D-11 70.8 + 1.59D-07 3.97D-11 + Grid integrated density: 14.999996356705 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9588168030 -1.70D-10 1.70D-07 5.15D-12 71.4 + 3.61D-08 2.68D-12 - Total DFT energy = -31.958923568784 - One electron energy = -83.036872936763 - Coulomb energy = 37.402349677614 - Exchange-Corr. energy = -8.434027658091 - Nuclear repulsion energy = 22.109627348457 + Total DFT energy = -31.958816802999 + One electron energy = -83.213033120319 + Coulomb energy = 37.487625691971 + Exchange-Corr. energy = -8.437456573091 + Nuclear repulsion energy = 22.204047198442 - Numeric. integr. density = 15.000043993580 + Numeric. integr. density = 14.999996356705 - Total iterative time = 22.9s + Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.284994D+00 - MO Center= 8.6D-01, 8.4D-01, -8.5D-01, r^2= 2.0D+00 + Vector 1 Occ=1.000000D+00 E=-2.284900D+00 + MO Center= 6.7D-01, 8.4D-01, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.565562 5 Li s 61 0.365709 5 Li s - 118 0.254365 7 Li s 119 0.165047 7 Li s + 60 0.538536 5 Li s 61 0.348277 5 Li s + 118 0.307380 7 Li s 119 0.199229 7 Li s + 65 0.064059 5 Li s 86 -0.046251 5 Li dyy + 83 -0.044639 5 Li dxx 88 -0.044641 5 Li dzz + 123 0.031505 7 Li s 66 0.026826 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.284923D+00 - MO Center= -8.4D-01, 8.3D-01, 8.8D-01, r^2= 2.0D+00 + Vector 2 Occ=1.000000D+00 E=-2.284838D+00 + MO Center= -6.4D-01, 8.3D-01, 6.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.565694 7 Li s 119 0.365158 7 Li s - 60 -0.254662 5 Li s 61 -0.163818 5 Li s + 118 0.538698 7 Li s 119 0.347625 7 Li s + 60 -0.307665 5 Li s 61 -0.198096 5 Li s + 123 0.072625 7 Li s 144 -0.050460 7 Li dyy + 65 -0.046514 5 Li s 146 -0.046360 7 Li dzz + 141 -0.045683 7 Li dxx 86 0.031432 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.269272D+00 - MO Center= -3.7D-01, -1.2D+00, -3.7D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.269641D+00 + MO Center= -1.6D-01, -1.2D+00, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.512538 1 Li s 89 0.348733 6 Li s - 2 0.331038 1 Li s 90 0.226320 6 Li s + 1 0.469320 1 Li s 89 0.404964 6 Li s + 2 0.303331 1 Li s 90 0.262194 6 Li s + 6 0.069237 1 Li s 94 0.064269 6 Li s + 24 -0.041234 1 Li dxx 29 -0.041243 1 Li dzz + 27 -0.040515 1 Li dyy 115 -0.035154 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.268625D+00 - MO Center= 3.2D-01, -1.2D+00, 3.1D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.269008D+00 + MO Center= 1.1D-01, -1.2D+00, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.513223 6 Li s 1 -0.349746 1 Li s - 90 0.328661 6 Li s 2 -0.222917 1 Li s - 102 0.208151 6 Li s 14 -0.206287 1 Li s + 89 0.470122 6 Li s 1 -0.405895 1 Li s + 90 0.300691 6 Li s 2 -0.259169 1 Li s + 14 -0.220079 1 Li s 102 0.220525 6 Li s + 98 0.072472 6 Li s 10 -0.068099 1 Li s + 112 -0.048491 6 Li dxx 117 -0.048159 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.690071D-01 - MO Center= 3.7D-02, 1.5D+00, 4.5D-02, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-6.716024D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.228838 3 H s 148 0.228458 8 H s - 40 0.194751 3 H s 147 0.194675 8 H s - 42 0.168976 3 H s 149 0.168750 8 H s + 41 0.228882 3 H s 148 0.228593 8 H s + 40 0.195025 3 H s 147 0.194942 8 H s + 42 0.168295 3 H s 149 0.168149 8 H s + 69 0.141184 5 Li s 127 0.141268 7 Li s + 43 -0.102623 3 H s 65 0.101262 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.675228D-01 - MO Center= -1.6D-02, -7.7D-01, -2.1D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.678136D-01 + MO Center= -1.5D-02, -7.6D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.229339 2 H s 52 0.229537 4 H s - 6 0.203279 1 Li s 94 0.201228 6 Li s - 31 0.181116 2 H s 51 0.181327 4 H s + 32 0.229702 2 H s 52 0.229790 4 H s + 6 0.203503 1 Li s 94 0.201905 6 Li s + 31 0.181668 2 H s 51 0.181719 4 H s + 30 0.144662 2 H s 50 0.144710 4 H s + 65 0.123865 5 Li s 123 0.123833 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.197556D-01 - MO Center= -1.8D-02, -8.2D-01, -2.0D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.216023D-01 + MO Center= -1.6D-02, -8.1D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.239999 2 H s 52 -0.239744 4 H s - 31 0.204093 2 H s 51 -0.203921 4 H s - 65 -0.162917 5 Li s 123 0.163102 7 Li s - 30 0.159732 2 H s 50 -0.159595 4 H s + 32 0.238650 2 H s 52 -0.238572 4 H s + 31 0.204125 2 H s 51 -0.204063 4 H s + 65 -0.163307 5 Li s 123 0.163319 7 Li s + 30 0.159602 2 H s 50 -0.159566 4 H s + 63 0.061949 5 Li py 121 -0.061850 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.805015D-01 - MO Center= 2.2D-02, 8.7D-01, 2.5D-02, r^2= 5.6D+00 + Vector 8 Occ=1.000000D+00 E=-2.815663D-01 + MO Center= 1.7D-02, 8.6D-01, 2.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.446513 3 H s 149 -0.447050 8 H s - 150 -0.446601 8 H s 43 0.440851 3 H s - 98 -0.274805 6 Li s 10 0.267747 1 Li s - 94 -0.250176 6 Li s 6 0.245373 1 Li s + 42 0.447556 3 H s 149 -0.448365 8 H s + 150 -0.444446 8 H s 43 0.440090 3 H s + 98 -0.273592 6 Li s 10 0.269389 1 Li s + 94 -0.252209 6 Li s 6 0.250058 1 Li s + 41 0.124109 3 H s 148 -0.124333 8 H s - Vector 9 Occ=0.000000D+00 E=-1.499686D-01 - MO Center= 1.5D-02, 5.0D-01, 1.3D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.503925D-01 + MO Center= 1.4D-02, 5.2D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.500663 6 Li s 98 0.476674 6 Li s - 10 0.448645 1 Li s 14 0.435924 1 Li s - 73 -0.434159 5 Li s 131 -0.434755 7 Li s - 33 -0.410102 2 H s 53 -0.410654 4 H s - 69 0.335336 5 Li s 127 0.333963 7 Li s + 102 0.506454 6 Li s 98 0.484499 6 Li s + 14 0.466586 1 Li s 10 0.460485 1 Li s + 73 -0.452115 5 Li s 131 -0.452608 7 Li s + 33 -0.405874 2 H s 53 -0.406209 4 H s + 69 0.315502 5 Li s 127 0.314728 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.325811D-01 - MO Center= 3.0D-02, 1.6D+00, 3.9D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.326805D-01 + MO Center= 2.5D-02, 1.6D+00, 3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.074198 5 Li s 127 -1.073995 7 Li s - 65 0.422726 5 Li s 123 -0.422420 7 Li s - 33 0.307099 2 H s 53 -0.306422 4 H s - 73 0.306001 5 Li s 131 -0.305292 7 Li s - 67 0.151784 5 Li py 125 -0.152143 7 Li py + 69 1.078448 5 Li s 127 -1.078751 7 Li s + 65 0.424803 5 Li s 123 -0.424766 7 Li s + 33 0.306942 2 H s 53 -0.306458 4 H s + 73 0.302500 5 Li s 131 -0.302028 7 Li s + 67 0.150588 5 Li py 125 -0.150788 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.260287D-01 - MO Center= -3.1D-02, -2.2D+00, -4.1D-02, r^2= 7.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.256953D-01 + MO Center= -3.4D-02, -2.2D+00, -4.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.486643 5 Li s 127 0.487683 7 Li s - 98 -0.295032 6 Li s 10 -0.292497 1 Li s - 65 0.276220 5 Li s 123 0.276540 7 Li s - 33 -0.253679 2 H s 53 -0.253395 4 H s - 43 -0.212926 3 H s 8 0.189607 1 Li py + 69 0.487729 5 Li s 127 0.488044 7 Li s + 10 -0.291965 1 Li s 98 -0.289806 6 Li s + 65 0.280236 5 Li s 123 0.280344 7 Li s + 33 -0.254292 2 H s 53 -0.254400 4 H s + 43 -0.213597 3 H s 8 0.190577 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.196029D-01 - MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.192190D-01 + MO Center= -8.6D-02, -1.0D+00, -9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.162988 3 H s 150 -1.165846 8 H s - 10 -0.902363 1 Li s 98 0.836347 6 Li s - 149 -0.430872 8 H s 42 0.428350 3 H s - 6 -0.361813 1 Li s 94 0.344085 6 Li s - 14 -0.310714 1 Li s 102 0.266297 6 Li s + 43 1.187437 3 H s 150 -1.188855 8 H s + 10 -0.910056 1 Li s 98 0.852783 6 Li s + 149 -0.433763 8 H s 42 0.431569 3 H s + 6 -0.360530 1 Li s 94 0.344610 6 Li s + 14 -0.285016 1 Li s 102 0.252274 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.178781D-01 - MO Center= 1.8D-03, 2.1D-01, 1.2D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.184220D-01 + MO Center= 3.5D-03, 2.1D-01, 8.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242341 7 Li px 66 0.240532 5 Li px - 68 0.238666 5 Li pz 126 -0.236800 7 Li pz - 70 0.178748 5 Li px 128 -0.177984 7 Li px - 72 0.175040 5 Li pz 130 -0.175744 7 Li pz + 124 -0.243268 7 Li px 66 0.241441 5 Li px + 68 0.239489 5 Li pz 126 -0.237287 7 Li pz + 70 0.175799 5 Li px 128 -0.176460 7 Li px + 72 0.173864 5 Li pz 130 -0.172807 7 Li pz + 97 -0.148933 6 Li pz 9 0.147834 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.108556D-01 - MO Center= 7.7D-02, 7.0D-01, 8.0D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.111492D-01 + MO Center= 6.8D-02, 7.0D-01, 7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.914940 6 Li s 10 0.875870 1 Li s - 73 -0.704200 5 Li s 131 -0.704143 7 Li s - 14 0.672689 1 Li s 102 0.656671 6 Li s - 33 -0.497621 2 H s 53 -0.498189 4 H s - 69 -0.495703 5 Li s 127 -0.496387 7 Li s + 98 0.930312 6 Li s 10 0.894900 1 Li s + 73 -0.704937 5 Li s 131 -0.705773 7 Li s + 14 0.670002 1 Li s 102 0.663263 6 Li s + 69 -0.511973 5 Li s 127 -0.513590 7 Li s + 33 -0.495382 2 H s 53 -0.496129 4 H s - Vector 15 Occ=0.000000D+00 E=-7.509853D-02 - MO Center= 4.2D-02, 1.5D+00, 4.1D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.524802D-02 + MO Center= 4.2D-02, 1.5D+00, 3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.556549 2 H s 53 -0.555883 4 H s - 98 0.548579 6 Li s 10 0.525907 1 Li s - 73 0.395550 5 Li s 131 0.397309 7 Li s - 14 -0.365963 1 Li s 65 -0.272793 5 Li s - 123 -0.273503 7 Li s 102 -0.268018 6 Li s + 98 0.550412 6 Li s 33 -0.543377 2 H s + 53 -0.542707 4 H s 10 0.533045 1 Li s + 131 0.432729 7 Li s 73 0.427511 5 Li s + 14 -0.386794 1 Li s 102 -0.316110 6 Li s + 65 -0.273377 5 Li s 123 -0.274426 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.953603D-02 - MO Center= -1.7D-02, -7.0D-01, -1.2D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.958699D-02 + MO Center= -1.8D-02, -6.8D-01, -9.2D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.921959 5 Li s 131 -0.917509 7 Li s - 69 -0.328466 5 Li s 127 0.328066 7 Li s - 33 0.306519 2 H s 53 -0.307633 4 H s - 65 -0.305981 5 Li s 123 0.304984 7 Li s - 75 -0.301752 5 Li py 133 0.301073 7 Li py + 73 1.022299 5 Li s 131 -1.021407 7 Li s + 69 -0.340406 5 Li s 127 0.339822 7 Li s + 75 -0.312226 5 Li py 133 0.312137 7 Li py + 65 -0.310273 5 Li s 123 0.309289 7 Li s + 53 -0.299350 4 H s 33 0.296950 2 H s - Vector 17 Occ=0.000000D+00 E=-6.012374D-02 - MO Center= 2.3D-02, 1.7D+00, 3.1D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.026247D-02 + MO Center= 2.4D-02, 1.7D+00, 3.2D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.588976 6 Li s 10 1.580477 1 Li s - 14 0.852319 1 Li s 102 -0.849610 6 Li s - 150 0.513288 8 H s 43 -0.490676 3 H s - 99 0.342618 6 Li px 101 0.337737 6 Li pz - 11 0.332201 1 Li px 94 -0.333218 6 Li s + 10 1.598218 1 Li s 98 -1.605989 6 Li s + 150 0.543292 8 H s 43 -0.524727 3 H s + 14 0.395051 1 Li s 102 -0.395829 6 Li s + 94 -0.340264 6 Li s 99 0.340179 6 Li px + 6 0.337217 1 Li s 101 0.334959 6 Li pz - Vector 18 Occ=0.000000D+00 E=-5.066090D-02 - MO Center= 1.5D-02, -2.8D-01, 9.6D-03, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.060457D-02 + MO Center= 9.8D-03, -1.6D-01, 6.3D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.848048 5 Li s 131 1.849102 7 Li s - 102 -1.096650 6 Li s 14 -0.855192 1 Li s - 104 -0.512289 6 Li py 103 0.468007 6 Li px - 105 0.457237 6 Li pz 15 -0.454892 1 Li px - 16 -0.451214 1 Li py 17 -0.449981 1 Li pz + 73 1.802091 5 Li s 131 1.803500 7 Li s + 102 -0.985684 6 Li s 14 -0.873797 1 Li s + 104 -0.482911 6 Li py 15 -0.453515 1 Li px + 17 -0.448781 1 Li pz 103 0.450929 6 Li px + 105 0.441500 6 Li pz 16 -0.434426 1 Li py - Vector 19 Occ=0.000000D+00 E=-4.456375D-02 - MO Center= -1.3D-02, 4.4D-01, -4.3D-03, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-4.447156D-02 + MO Center= 2.9D-02, 4.5D-01, -2.9D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.945970 5 Li pz 131 -0.942972 7 Li s - 134 0.946149 7 Li pz 73 0.930507 5 Li s - 74 -0.923822 5 Li px 132 -0.926899 7 Li px - 69 0.682486 5 Li s 127 -0.684406 7 Li s - 15 0.599985 1 Li px 17 -0.594150 1 Li pz + 73 0.925070 5 Li s 76 0.924220 5 Li pz + 74 -0.917071 5 Li px 134 0.912721 7 Li pz + 132 -0.896715 7 Li px 131 -0.798797 7 Li s + 69 0.728288 5 Li s 127 -0.718399 7 Li s + 17 -0.598949 1 Li pz 105 -0.576504 6 Li pz - Vector 20 Occ=0.000000D+00 E=-4.425953D-02 - MO Center= -1.8D-01, -3.7D+00, -2.1D-01, r^2= 5.6D+01 + Vector 20 Occ=0.000000D+00 E=-4.403725D-02 + MO Center= -1.7D-01, -3.7D+00, -1.3D-01, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.478327 1 Li s 73 -8.064646 5 Li s - 131 -8.035599 7 Li s 102 7.594952 6 Li s - 16 2.211465 1 Li py 104 2.034672 6 Li py - 75 1.185607 5 Li py 133 1.169383 7 Li py - 134 1.155121 7 Li pz 74 1.138098 5 Li px + 14 8.692247 1 Li s 131 -8.441821 7 Li s + 73 -8.392524 5 Li s 102 8.092361 6 Li s + 16 2.213654 1 Li py 104 2.124760 6 Li py + 75 1.222974 5 Li py 133 1.219542 7 Li py + 134 1.192503 7 Li pz 74 1.151427 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.293487D-02 - MO Center= 4.2D-03, -3.5D+00, -1.0D-02, r^2= 4.2D+01 + Vector 21 Occ=0.000000D+00 E=-4.243478D-02 + MO Center= -3.7D-02, -3.6D+00, -5.9D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.079504 6 Li s 14 11.442212 1 Li s - 104 -2.500619 6 Li py 16 2.208168 1 Li py - 43 -2.117451 3 H s 150 2.115342 8 H s - 15 1.564198 1 Li px 17 1.509901 1 Li pz - 103 1.489713 6 Li px 10 1.406754 1 Li s + 102 -12.412584 6 Li s 14 12.085485 1 Li s + 104 -2.496269 6 Li py 16 2.270082 1 Li py + 43 -2.069990 3 H s 150 2.069522 8 H s + 17 1.650500 1 Li pz 15 1.596161 1 Li px + 105 1.533918 6 Li pz 103 1.507906 6 Li px - Vector 22 Occ=0.000000D+00 E=-4.235898D-02 - MO Center= 1.1D-02, 1.4D+00, 2.5D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.221300D-02 + MO Center= 2.1D-02, 1.4D+00, 2.1D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.248787 5 Li s 131 -11.250826 7 Li s - 75 -2.465061 5 Li py 133 2.452590 7 Li py - 17 1.554062 1 Li pz 105 1.531164 6 Li pz - 15 -1.471664 1 Li px 103 -1.454713 6 Li px - 134 1.416933 7 Li pz 74 -1.361120 5 Li px + 73 11.459129 5 Li s 131 -11.444349 7 Li s + 75 -2.483269 5 Li py 133 2.467104 7 Li py + 15 -1.561817 1 Li px 103 -1.548004 6 Li px + 17 1.508882 1 Li pz 105 1.504852 6 Li pz + 74 -1.400001 5 Li px 134 1.403644 7 Li pz - Vector 23 Occ=0.000000D+00 E=-3.982353D-02 - MO Center= 7.0D-04, 1.8D+00, 8.7D-03, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.973007D-02 + MO Center= 2.9D-02, 1.8D+00, 4.6D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.569811 1 Li s 73 -5.573171 5 Li s - 131 -5.534319 7 Li s 102 5.460681 6 Li s - 75 1.767947 5 Li py 133 1.750709 7 Li py - 15 1.102789 1 Li px 17 1.084192 1 Li pz - 134 1.081816 7 Li pz 74 1.051630 5 Li px + 102 5.592653 6 Li s 73 -5.558740 5 Li s + 131 -5.579274 7 Li s 14 5.465800 1 Li s + 75 1.751973 5 Li py 133 1.746445 7 Li py + 15 1.076975 1 Li px 134 1.081976 7 Li pz + 103 -1.070918 6 Li px 17 1.062789 1 Li pz - Vector 24 Occ=0.000000D+00 E=-3.892303D-02 - MO Center= 6.7D-03, 3.1D-01, 9.3D-03, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.883490D-02 + MO Center= 8.7D-03, 4.2D-01, 1.0D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.907660 7 Li px 74 0.898349 5 Li px - 76 0.887191 5 Li pz 134 -0.877505 7 Li pz - 105 -0.535803 6 Li pz 103 0.517873 6 Li px - 17 0.513471 1 Li pz 15 -0.498977 1 Li px + 132 -0.947451 7 Li px 74 0.939556 5 Li px + 76 0.935757 5 Li pz 134 -0.926978 7 Li pz + 105 -0.452732 6 Li pz 103 0.447068 6 Li px + 15 -0.437060 1 Li px 17 0.438148 1 Li pz + 66 -0.104097 5 Li px 124 0.103400 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.757566D-02 - MO Center= 1.8D-02, -7.0D-01, 1.3D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.725073D-02 + MO Center= 1.3D-03, -8.1D-01, -3.2D-03, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.696845 6 Li pz 103 -2.660157 6 Li px - 17 -2.629993 1 Li pz 15 2.587895 1 Li px - 132 -1.857381 7 Li px 74 1.826516 5 Li px - 76 1.820663 5 Li pz 134 -1.787892 7 Li pz - 101 0.765634 6 Li pz 13 -0.754499 1 Li pz + 105 2.745521 6 Li pz 17 -2.718454 1 Li pz + 103 -2.706877 6 Li px 15 2.668293 1 Li px + 74 1.833529 5 Li px 132 -1.841333 7 Li px + 76 1.819681 5 Li pz 134 -1.804468 7 Li pz + 101 0.773288 6 Li pz 13 -0.767744 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.504100D-02 - MO Center= 3.2D-02, -2.1D-01, 3.2D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.487999D-02 + MO Center= 1.3D-02, -1.8D-01, 1.7D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.423339 6 Li s 14 17.269690 1 Li s - 103 4.236712 6 Li px 105 4.183073 6 Li pz - 15 4.138892 1 Li px 17 4.058668 1 Li pz - 16 -2.356721 1 Li py 104 2.080163 6 Li py - 74 -1.363599 5 Li px 132 -1.352610 7 Li px + 14 16.488388 1 Li s 102 -16.503897 6 Li s + 103 4.131531 6 Li px 105 4.085835 6 Li pz + 15 4.047454 1 Li px 17 3.962027 1 Li pz + 16 -2.582985 1 Li py 104 2.295044 6 Li py + 132 -1.421738 7 Li px 74 -1.411318 5 Li px - Vector 27 Occ=0.000000D+00 E=-3.297211D-02 - MO Center= 3.4D-02, 1.3D+00, 2.3D-02, r^2= 7.1D+01 + Vector 27 Occ=0.000000D+00 E=-3.283866D-02 + MO Center= 4.1D-02, 1.3D+00, 2.1D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.029495 1 Li s 73 -9.717924 5 Li s - 131 -9.735081 7 Li s 102 9.314700 6 Li s - 75 2.513266 5 Li py 133 2.503415 7 Li py - 16 1.108714 1 Li py 104 1.068545 6 Li py - 33 0.849782 2 H s 53 0.846592 4 H s + 14 9.821170 1 Li s 131 -9.571500 7 Li s + 73 -9.506052 5 Li s 102 9.165464 6 Li s + 75 2.462512 5 Li py 133 2.452865 7 Li py + 16 1.045385 1 Li py 104 1.044388 6 Li py + 10 -0.913510 1 Li s 33 0.869266 2 H s - Vector 28 Occ=0.000000D+00 E=-3.176387D-02 - MO Center= -2.1D-02, -1.5D-01, 2.2D-04, r^2= 7.7D+01 + Vector 28 Occ=0.000000D+00 E=-3.160307D-02 + MO Center= -1.7D-02, -1.5D-01, 7.1D-03, r^2= 7.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.418021 5 Li s 131 -19.153615 7 Li s - 76 3.914963 5 Li pz 134 3.876121 7 Li pz - 74 -3.835478 5 Li px 132 -3.806375 7 Li px - 33 0.890025 2 H s 53 -0.880706 4 H s - 133 -0.640750 7 Li py 17 0.548923 1 Li pz + 73 20.185173 5 Li s 131 -20.107849 7 Li s + 76 4.012586 5 Li pz 134 3.988560 7 Li pz + 74 -3.936667 5 Li px 132 -3.941542 7 Li px + 33 0.870509 2 H s 53 -0.872561 4 H s + 15 -0.590067 1 Li px 17 0.586060 1 Li pz - Vector 29 Occ=0.000000D+00 E=-3.114236D-02 - MO Center= -2.3D-01, -1.2D+00, -2.3D-01, r^2= 3.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.104037D-02 + MO Center= -6.2D-02, 5.6D-01, -5.8D-02, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.065416 6 Li s 43 -5.236904 3 H s - 150 5.167898 8 H s 14 -4.779586 1 Li s - 131 -3.439718 7 Li s 104 3.234038 6 Li py - 10 3.063690 1 Li s 73 -3.006209 5 Li s - 16 -2.318585 1 Li py 98 -2.140146 6 Li s + 102 15.360815 6 Li s 73 -15.149163 5 Li s + 131 -15.205111 7 Li s 14 14.104479 1 Li s + 75 2.887738 5 Li py 133 2.864667 7 Li py + 10 2.534443 1 Li s 98 2.276014 6 Li s + 134 2.118001 7 Li pz 74 2.065139 5 Li px - Vector 30 Occ=0.000000D+00 E=-3.104251D-02 - MO Center= 2.4D-01, 4.7D-01, 2.4D-01, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E=-3.076181D-02 + MO Center= 7.0D-02, -1.1D+00, 6.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.364207 1 Li s 131 -12.761726 7 Li s - 73 -12.621339 5 Li s 102 11.090432 6 Li s - 98 2.764099 6 Li s 75 2.494299 5 Li py - 133 2.460887 7 Li py 16 2.068714 1 Li py - 134 2.040041 7 Li pz 74 1.956036 5 Li px + 14 10.824995 1 Li s 102 -10.527472 6 Li s + 150 -5.541842 8 H s 43 5.453329 3 H s + 98 2.826335 6 Li s 104 -2.716780 6 Li py + 10 -2.659488 1 Li s 16 2.618022 1 Li py + 17 1.215566 1 Li pz 103 1.219671 6 Li px - Vector 31 Occ=0.000000D+00 E=-2.736681D-02 - MO Center= 6.3D-02, 2.3D+00, 7.2D-02, r^2= 8.7D+01 + Vector 31 Occ=0.000000D+00 E=-2.718414D-02 + MO Center= 4.4D-02, 2.4D+00, 5.4D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 76.318464 1 Li s 102 -76.510405 6 Li s - 15 8.932261 1 Li px 17 8.828372 1 Li pz - 103 8.768487 6 Li px 105 8.612475 6 Li pz - 104 -5.777807 6 Li py 16 5.187597 1 Li py - 132 3.281390 7 Li px 74 3.257220 5 Li px + 14 76.991731 1 Li s 102 -77.136959 6 Li s + 15 8.985404 1 Li px 17 8.864789 1 Li pz + 103 8.811108 6 Li px 105 8.642517 6 Li pz + 104 -5.737868 6 Li py 16 5.080930 1 Li py + 132 3.288887 7 Li px 74 3.269894 5 Li px - Vector 32 Occ=0.000000D+00 E=-2.289122D-02 - MO Center= -4.3D-02, -2.3D+00, -5.7D-02, r^2= 5.4D+01 + Vector 32 Occ=0.000000D+00 E=-2.318750D-02 + MO Center= -4.9D-02, -2.5D+00, -6.0D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 39.447808 6 Li s 73 -38.374173 5 Li s - 14 37.893543 1 Li s 131 -38.033234 7 Li s - 104 7.280671 6 Li py 16 7.030013 1 Li py - 75 5.911226 5 Li py 133 5.797289 7 Li py - 134 3.634326 7 Li pz 74 3.564851 5 Li px + 102 39.988695 6 Li s 14 39.407847 1 Li s + 73 -39.213039 5 Li s 131 -39.194423 7 Li s + 104 7.410684 6 Li py 16 7.170809 1 Li py + 75 5.919528 5 Li py 133 5.877156 7 Li py + 134 3.728187 7 Li pz 15 3.701567 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.197056D-02 - MO Center= -6.4D-02, -1.9D+00, -7.5D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.193581D-02 + MO Center= -5.4D-02, -1.9D+00, -6.2D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.374656 7 Li s 73 26.936063 5 Li s - 133 6.181189 7 Li py 75 -6.127876 5 Li py - 17 4.388937 1 Li pz 15 -4.299279 1 Li px - 103 -4.246161 6 Li px 105 4.258591 6 Li pz - 127 -2.807806 7 Li s 69 2.793564 5 Li s + 73 29.052091 5 Li s 131 -29.172355 7 Li s + 75 -6.348701 5 Li py 133 6.351624 7 Li py + 17 4.532526 1 Li pz 15 -4.444776 1 Li px + 105 4.450832 6 Li pz 103 -4.382104 6 Li px + 69 2.894480 5 Li s 127 -2.897122 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.695461D-02 - MO Center= 6.8D-03, -3.7D-01, 5.5D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.653799D-02 + MO Center= 1.5D-03, -3.4D-01, 7.2D-05, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.131942 6 Li pz 103 -5.065192 6 Li px - 17 -4.966908 1 Li pz 15 4.880011 1 Li px - 132 -3.749806 7 Li px 76 3.688615 5 Li pz - 74 3.584162 5 Li px 134 -3.515641 7 Li pz - 13 1.017758 1 Li pz 101 -1.017381 6 Li pz + 105 5.169236 6 Li pz 103 -5.107026 6 Li px + 17 -5.068316 1 Li pz 15 4.964260 1 Li px + 132 -3.748252 7 Li px 76 3.695247 5 Li pz + 74 3.657469 5 Li px 134 -3.597416 7 Li pz + 101 -1.034519 6 Li pz 13 1.028303 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.447087D-02 - MO Center= -1.4D-02, -9.9D-01, -1.9D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.428966D-02 + MO Center= -1.4D-02, -1.0D+00, -1.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.176846 1 Li s 102 -22.852861 6 Li s - 103 5.847855 6 Li px 105 5.767264 6 Li pz - 15 5.694339 1 Li px 17 5.549319 1 Li pz - 16 -5.210437 1 Li py 104 4.879038 6 Li py - 76 -2.262928 5 Li pz 132 -2.244525 7 Li px + 14 22.840921 1 Li s 102 -22.597596 6 Li s + 103 5.829912 6 Li px 105 5.787187 6 Li pz + 15 5.673380 1 Li px 17 5.556879 1 Li pz + 16 -5.341757 1 Li py 104 4.957834 6 Li py + 132 -2.351935 7 Li px 74 -2.309239 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.310992D-02 - MO Center= 4.0D-02, 1.1D+00, 2.0D-02, r^2= 7.5D+01 + Vector 36 Occ=0.000000D+00 E=-1.325385D-02 + MO Center= 3.5D-02, 1.5D+00, 3.3D-02, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 45.594822 5 Li s 131 -45.403247 7 Li s - 134 7.466495 7 Li pz 74 -7.362571 5 Li px - 76 7.244008 5 Li pz 132 -7.137770 7 Li px - 75 -4.771615 5 Li py 133 4.664282 7 Li py - 17 2.372941 1 Li pz 105 2.342435 6 Li pz + 73 47.253764 5 Li s 131 -47.251077 7 Li s + 134 7.645051 7 Li pz 74 -7.495408 5 Li px + 76 7.400501 5 Li pz 132 -7.294308 7 Li px + 75 -5.206137 5 Li py 133 5.127742 7 Li py + 15 -2.562744 1 Li px 17 2.565537 1 Li pz - Vector 37 Occ=0.000000D+00 E=-1.160829D-02 - MO Center= 3.4D-02, 1.5D+00, 3.2D-02, r^2= 4.3D+01 + Vector 37 Occ=0.000000D+00 E=-1.137589D-02 + MO Center= 2.7D-02, 1.0D+00, 1.5D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.486982 5 Li s 131 -16.469196 7 Li s - 69 -7.264729 5 Li s 127 7.252206 7 Li s - 75 -4.011731 5 Li py 133 3.990703 7 Li py - 33 -3.802883 2 H s 53 3.801707 4 H s - 71 2.597072 5 Li py 129 -2.576942 7 Li py + 73 10.527111 5 Li s 131 -10.257560 7 Li s + 69 -7.588001 5 Li s 127 7.565068 7 Li s + 33 -3.711241 2 H s 53 3.698515 4 H s + 75 -3.407543 5 Li py 133 3.355962 7 Li py + 71 2.674155 5 Li py 129 -2.654822 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.021637D-02 - MO Center= -7.5D-02, -1.9D+00, -7.9D-02, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.018364D-02 + MO Center= -3.6D-02, -1.2D+00, -4.1D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.611923 1 Li s 131 -27.954676 7 Li s - 73 -27.775095 5 Li s 102 27.122615 6 Li s - 104 5.503871 6 Li py 16 5.311523 1 Li py - 33 4.274022 2 H s 53 4.273719 4 H s - 75 3.987514 5 Li py 133 3.973700 7 Li py + 14 33.736409 1 Li s 73 -32.791392 5 Li s + 131 -32.876130 7 Li s 102 31.993766 6 Li s + 104 6.134764 6 Li py 16 5.982229 1 Li py + 75 4.946168 5 Li py 133 4.929182 7 Li py + 53 4.269793 4 H s 33 4.246699 2 H s - Vector 39 Occ=0.000000D+00 E=-9.133265D-03 - MO Center= 4.5D-02, 2.7D+00, 9.1D-02, r^2= 5.7D+01 + Vector 39 Occ=0.000000D+00 E=-9.399394D-03 + MO Center= 3.0D-02, 2.1D+00, 6.6D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.699758 1 Li s 131 -20.562393 7 Li s - 73 -20.322549 5 Li s 102 19.413298 6 Li s - 69 5.413711 5 Li s 127 5.424545 7 Li s - 98 -4.328063 6 Li s 10 -4.089919 1 Li s - 75 3.869030 5 Li py 133 3.868209 7 Li py + 14 11.800806 1 Li s 131 -11.264239 7 Li s + 73 -11.133658 5 Li s 102 10.837164 6 Li s + 127 5.664898 7 Li s 69 5.617671 5 Li s + 98 -3.049036 6 Li s 10 -2.943640 1 Li s + 75 2.504601 5 Li py 133 2.508986 7 Li py - Vector 40 Occ=0.000000D+00 E=-2.047184D-05 - MO Center= 1.3D-02, -6.8D-01, 9.0D-03, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 9.444094D-05 + MO Center= 3.1D-03, -6.7D-01, 3.7D-04, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 103.333053 1 Li s 102 -103.753894 6 Li s - 15 12.868155 1 Li px 17 12.688910 1 Li pz - 103 12.601895 6 Li px 105 12.345606 6 Li pz - 10 10.315644 1 Li s 98 -9.757647 6 Li s - 104 -8.294656 6 Li py 16 7.317306 1 Li py + 14 105.626504 1 Li s 102 -106.044106 6 Li s + 15 13.059644 1 Li px 17 12.892504 1 Li pz + 103 12.805231 6 Li px 105 12.563876 6 Li pz + 10 10.340673 1 Li s 98 -10.036554 6 Li s + 104 -8.448002 6 Li py 16 7.399485 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.879411D-03 - MO Center= -6.1D-02, -1.7D+00, -6.9D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.950847D-03 + MO Center= -4.8D-02, -1.7D+00, -5.5D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.922743 6 Li s 73 -13.881929 5 Li s - 131 -13.888821 7 Li s 14 10.083212 1 Li s - 98 6.653394 6 Li s 69 -6.306200 5 Li s - 127 -6.311722 7 Li s 10 5.690763 1 Li s - 100 3.410985 6 Li py 12 3.241920 1 Li py + 102 15.007691 6 Li s 73 -12.964410 5 Li s + 131 -12.982551 7 Li s 14 11.172786 1 Li s + 98 6.512026 6 Li s 69 -6.454783 5 Li s + 127 -6.456862 7 Li s 10 6.051851 1 Li s + 100 3.388151 6 Li py 12 3.285101 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.149545D-02 - MO Center= 4.9D-03, 1.2D-01, 5.9D-03, r^2= 4.1D+01 + Vector 42 Occ=0.000000D+00 E= 1.134822D-02 + MO Center= 3.0D-03, 1.1D-01, 3.2D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.930657 7 Li px 72 0.921479 5 Li pz - 70 0.889389 5 Li px 130 -0.881125 7 Li pz - 132 0.710617 7 Li px 76 -0.697985 5 Li pz - 74 -0.686873 5 Li px 134 0.670571 7 Li pz - 13 0.660084 1 Li pz 101 -0.661739 6 Li pz + 128 -0.919742 7 Li px 72 0.903043 5 Li pz + 70 0.896859 5 Li px 130 -0.878370 7 Li pz + 132 0.696740 7 Li px 74 -0.681831 5 Li px + 76 -0.685196 5 Li pz 134 0.674128 7 Li pz + 13 0.669479 1 Li pz 101 -0.666672 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.324484D-02 - MO Center= 1.8D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.299344D-02 + MO Center= 2.2D-02, 1.3D+00, 2.5D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.270641 5 Li s 131 -21.239451 7 Li s - 127 4.516515 7 Li s 69 -4.493481 5 Li s - 76 3.828660 5 Li pz 134 3.839106 7 Li pz - 74 -3.783253 5 Li px 132 -3.772137 7 Li px - 33 -3.155061 2 H s 53 3.150862 4 H s + 73 21.233185 5 Li s 131 -21.238133 7 Li s + 69 -4.476972 5 Li s 127 4.473225 7 Li s + 76 3.825639 5 Li pz 134 3.837912 7 Li pz + 74 -3.772467 5 Li px 132 -3.762585 7 Li px + 33 -3.162111 2 H s 53 3.162409 4 H s - Vector 44 Occ=0.000000D+00 E= 2.432323D-02 - MO Center= 1.6D-02, -9.1D-01, 1.1D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.438314D-02 + MO Center= -1.8D-02, -9.3D-01, -2.2D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -56.901671 6 Li s 14 56.543216 1 Li s - 98 -15.586057 6 Li s 10 15.456306 1 Li s - 15 6.031106 1 Li px 17 5.950749 1 Li pz - 103 5.912005 6 Li px 105 5.791159 6 Li pz - 11 5.055393 1 Li px 99 5.034059 6 Li px + 14 58.410765 1 Li s 102 -58.240054 6 Li s + 10 15.980946 1 Li s 98 -15.964539 6 Li s + 15 6.196636 1 Li px 17 6.121329 1 Li pz + 103 6.040700 6 Li px 105 5.923813 6 Li pz + 11 5.176692 1 Li px 13 5.105750 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.726632D-02 - MO Center= -1.1D-02, 3.2D-01, -1.4D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.721595D-02 + MO Center= 1.3D-02, 3.8D-01, 1.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.699781 1 Li s 102 24.239042 6 Li s - 73 -24.094888 5 Li s 131 -24.141391 7 Li s - 69 -9.485546 5 Li s 127 -9.474994 7 Li s - 10 5.553194 1 Li s 98 5.386690 6 Li s - 104 4.284952 6 Li py 16 4.178895 1 Li py + 102 24.274330 6 Li s 14 23.841306 1 Li s + 73 -23.718360 5 Li s 131 -23.720325 7 Li s + 69 -9.307215 5 Li s 127 -9.308800 7 Li s + 98 5.423634 6 Li s 10 5.308340 1 Li s + 104 4.201423 6 Li py 16 4.045726 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.852958D-02 - MO Center= 8.0D-03, 3.1D-01, 9.8D-03, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.836377D-02 + MO Center= 2.5D-02, 3.6D-01, -1.1D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.331532 5 Li s 127 5.329769 7 Li s - 102 -4.626153 6 Li s 14 -3.945284 1 Li s - 73 3.403925 5 Li s 131 3.411898 7 Li s - 98 -3.051776 6 Li s 10 -2.812250 1 Li s - 43 2.527363 3 H s 71 -2.503380 5 Li py + 127 5.188013 7 Li s 69 5.152037 5 Li s + 102 -3.685218 6 Li s 14 -3.456455 1 Li s + 98 -3.144960 6 Li s 10 -3.003782 1 Li s + 131 2.919521 7 Li s 43 2.621067 3 H s + 73 2.556298 5 Li s 150 2.535511 8 H s - Vector 47 Occ=0.000000D+00 E= 3.950346D-02 - MO Center= 9.2D-03, 3.6D-01, 1.1D-02, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 3.902696D-02 + MO Center= -1.1D-02, 3.8D-01, 2.9D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.314857 5 Li s 131 -28.356466 7 Li s - 33 -5.146980 2 H s 53 5.157013 4 H s - 75 -4.049512 5 Li py 133 4.021744 7 Li py - 127 -3.604400 7 Li s 69 3.585968 5 Li s - 134 3.263060 7 Li pz 74 -3.188538 5 Li px + 73 28.469902 5 Li s 131 -28.502739 7 Li s + 33 -5.059687 2 H s 53 5.046766 4 H s + 75 -4.062971 5 Li py 133 4.045550 7 Li py + 69 3.766819 5 Li s 127 -3.727465 7 Li s + 134 3.249561 7 Li pz 74 -3.180449 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.106750D-02 - MO Center= 2.8D-02, 6.9D-01, 3.1D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.113846D-02 + MO Center= 2.2D-02, 6.0D-01, 2.6D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.603198 5 Li s 127 8.598961 7 Li s - 102 -8.003581 6 Li s 14 -7.062108 1 Li s - 73 6.352712 5 Li s 131 6.313631 7 Li s - 43 -4.171749 3 H s 150 -4.111917 8 H s - 104 -1.865207 6 Li py 33 -1.749119 2 H s + 69 9.201378 5 Li s 127 9.205538 7 Li s + 102 -8.414202 6 Li s 14 -7.887401 1 Li s + 73 6.940306 5 Li s 131 6.879895 7 Li s + 43 -4.237076 3 H s 150 -4.171696 8 H s + 104 -1.970917 6 Li py 33 -1.938223 2 H s - Vector 49 Occ=0.000000D+00 E= 5.082815D-02 - MO Center= -2.5D-02, -1.4D-01, -2.6D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.141803D-02 + MO Center= -1.8D-02, -1.1D-01, -1.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -17.754193 1 Li s 102 17.038295 6 Li s - 10 16.918922 1 Li s 98 -16.954119 6 Li s - 43 -4.452914 3 H s 150 4.450522 8 H s - 100 -4.217949 6 Li py 12 3.966220 1 Li py - 16 -3.255923 1 Li py 104 3.199387 6 Li py + 14 -18.296260 1 Li s 10 17.813306 1 Li s + 98 -17.792516 6 Li s 102 17.756202 6 Li s + 43 -4.345176 3 H s 150 4.316385 8 H s + 100 -4.281132 6 Li py 12 4.031460 1 Li py + 16 -3.242659 1 Li py 104 3.236296 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.042105D-02 - MO Center= -1.8D-01, -4.7D-01, -1.8D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.078684D-02 + MO Center= -9.9D-02, -4.5D-01, -1.1D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.604584 1 Li pz 15 -2.552368 1 Li px - 13 -2.483642 1 Li pz 11 2.442451 1 Li px - 105 -2.322801 6 Li pz 103 2.295021 6 Li px - 101 2.108460 6 Li pz 99 -2.082384 6 Li px - 74 -1.828503 5 Li px 134 1.804262 7 Li pz + 17 2.580337 1 Li pz 15 -2.548378 1 Li px + 13 -2.432343 1 Li pz 105 -2.432431 6 Li pz + 11 2.402438 1 Li px 103 2.383988 6 Li px + 101 2.231592 6 Li pz 99 -2.183345 6 Li px + 74 -1.840958 5 Li px 134 1.812365 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.231528D-02 - MO Center= 1.4D-01, -1.7D+00, 1.2D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.251971D-02 + MO Center= 6.3D-02, -1.7D+00, 5.4D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.683969 5 Li s 131 -12.675356 7 Li s - 69 -7.833086 5 Li s 127 7.814544 7 Li s - 33 4.337917 2 H s 53 -4.328483 4 H s - 101 -2.631378 6 Li pz 99 2.495859 6 Li px - 75 -2.373605 5 Li py 133 2.361811 7 Li py + 73 13.157857 5 Li s 131 -13.162753 7 Li s + 69 -7.999758 5 Li s 127 8.002474 7 Li s + 33 4.373157 2 H s 53 -4.381526 4 H s + 99 2.503011 6 Li px 101 -2.512464 6 Li pz + 75 -2.398424 5 Li py 133 2.389962 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.256005D-02 - MO Center= 6.0D-04, -1.2D+00, -3.7D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.286148D-02 + MO Center= -8.1D-03, -1.3D+00, -6.1D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.177535 6 Li s 14 30.126583 1 Li s - 98 15.164714 6 Li s 10 -14.759668 1 Li s - 150 5.476812 8 H s 43 -5.348248 3 H s - 103 4.132703 6 Li px 15 4.049426 1 Li px - 105 3.993147 6 Li pz 17 3.924676 1 Li pz + 102 -30.849264 6 Li s 14 29.897591 1 Li s + 98 14.854159 6 Li s 10 -14.447461 1 Li s + 150 5.606056 8 H s 43 -5.467741 3 H s + 103 4.070918 6 Li px 105 4.014774 6 Li pz + 15 3.988214 1 Li px 17 3.960647 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.932352D-02 - MO Center= -1.8D-02, -1.1D+00, -2.3D-02, r^2= 2.5D+01 + Vector 53 Occ=0.000000D+00 E= 6.925325D-02 + MO Center= -1.4D-02, -8.4D-01, -1.9D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.992537 6 Li s 73 -17.413507 5 Li s - 131 -17.423693 7 Li s 14 17.215157 1 Li s - 69 12.894246 5 Li s 127 12.904831 7 Li s - 98 -9.337890 6 Li s 10 -8.937834 1 Li s - 33 -5.154999 2 H s 53 -5.160643 4 H s + 14 24.214753 1 Li s 73 -23.308786 5 Li s + 131 -23.322858 7 Li s 102 22.746402 6 Li s + 69 18.150658 5 Li s 127 18.161234 7 Li s + 10 -15.083998 1 Li s 98 -14.846633 6 Li s + 43 -5.743113 3 H s 150 -5.381273 8 H s - Vector 54 Occ=0.000000D+00 E= 7.033552D-02 - MO Center= -6.4D-03, -4.1D-01, -1.8D-02, r^2= 2.6D+01 + Vector 54 Occ=0.000000D+00 E= 6.992785D-02 + MO Center= -1.9D-02, -6.4D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.262730 1 Li s 73 -16.824134 5 Li s - 131 -16.688562 7 Li s 10 -15.212619 1 Li s - 98 -14.483771 6 Li s 102 14.263326 6 Li s - 69 14.022359 5 Li s 127 14.002292 7 Li s - 33 7.941920 2 H s 53 7.955708 4 H s + 33 -9.396133 2 H s 10 9.349002 1 Li s + 53 -9.387135 4 H s 14 -9.236405 1 Li s + 98 8.818929 6 Li s 131 7.754607 7 Li s + 73 7.714909 5 Li s 69 -6.626363 5 Li s + 127 -6.637638 7 Li s 102 -6.102335 6 Li s - Vector 55 Occ=0.000000D+00 E= 7.260654D-02 - MO Center= -1.0D-02, 3.1D-01, -5.1D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.231274D-02 + MO Center= -7.0D-03, 3.2D-01, -3.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.804714 6 Li s 14 29.372039 1 Li s - 43 7.239715 3 H s 150 -6.414763 8 H s - 103 4.757800 6 Li px 15 4.649765 1 Li px - 105 4.664705 6 Li pz 17 4.556806 1 Li pz - 98 4.421678 6 Li s 10 -2.478956 1 Li s + 102 -30.975422 6 Li s 14 29.972459 1 Li s + 43 7.217169 3 H s 150 -6.642177 8 H s + 103 4.765512 6 Li px 15 4.697889 1 Li px + 105 4.698455 6 Li pz 17 4.625091 1 Li pz + 98 4.383309 6 Li s 10 -3.056554 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.366105D-02 - MO Center= -5.9D-03, -3.9D-01, -3.6D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.394890D-02 + MO Center= -7.7D-03, -4.5D-01, -1.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -15.358373 7 Li s 73 15.272946 5 Li s - 134 2.740269 7 Li pz 74 -2.694235 5 Li px - 76 2.683791 5 Li pz 132 -2.665206 7 Li px - 33 1.975643 2 H s 53 -1.949543 4 H s - 95 1.428047 6 Li px 97 -1.434558 6 Li pz + 73 15.557479 5 Li s 131 -15.534084 7 Li s + 134 2.782413 7 Li pz 76 2.751563 5 Li pz + 74 -2.732969 5 Li px 132 -2.704353 7 Li px + 53 -1.686979 4 H s 33 1.667605 2 H s + 9 -1.466095 1 Li pz 97 -1.470185 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.526039D-02 - MO Center= 4.0D-03, 8.2D-01, 8.6D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.533170D-02 + MO Center= 9.4D-03, 8.5D-01, 1.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.929420 5 Li s 131 -15.966849 7 Li s - 69 -7.400863 5 Li s 127 7.403884 7 Li s - 33 -5.607280 2 H s 53 5.621078 4 H s - 71 2.665641 5 Li py 129 -2.652153 7 Li py - 75 -2.478741 5 Li py 133 2.460824 7 Li py + 73 15.707739 5 Li s 131 -15.725459 7 Li s + 69 -7.445554 5 Li s 127 7.469890 7 Li s + 33 -5.676286 2 H s 53 5.684158 4 H s + 71 2.727925 5 Li py 129 -2.717160 7 Li py + 75 -2.486932 5 Li py 133 2.467088 7 Li py - Vector 58 Occ=0.000000D+00 E= 1.004171D-01 - MO Center= 8.0D-03, -3.6D-01, 8.8D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 1.008528D-01 + MO Center= 6.0D-03, -3.3D-01, 3.9D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.978056 1 Li s 73 -10.250455 5 Li s - 102 10.288448 6 Li s 131 -10.241544 7 Li s - 69 -10.017106 5 Li s 127 -10.027932 7 Li s - 33 5.902841 2 H s 53 5.894829 4 H s - 43 4.498780 3 H s 150 4.361535 8 H s + 14 10.491064 1 Li s 102 10.292516 6 Li s + 69 -10.036352 5 Li s 73 -10.006351 5 Li s + 127 -10.039080 7 Li s 131 -10.009979 7 Li s + 33 6.031987 2 H s 53 6.031984 4 H s + 43 4.518588 3 H s 150 4.414160 8 H s - Vector 59 Occ=0.000000D+00 E= 1.110154D-01 - MO Center= -1.7D-02, -4.8D-01, -1.9D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.114983D-01 + MO Center= -1.3D-02, -4.6D-01, -1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.778326 6 Li s 14 47.369450 1 Li s - 10 11.950421 1 Li s 98 -11.859016 6 Li s - 15 5.378001 1 Li px 17 5.307528 1 Li pz - 103 5.287100 6 Li px 105 5.176535 6 Li pz - 104 -4.293443 6 Li py 11 4.061662 1 Li px + 14 48.749179 1 Li s 102 -48.942331 6 Li s + 10 12.178805 1 Li s 98 -12.131919 6 Li s + 15 5.506705 1 Li px 17 5.440764 1 Li pz + 103 5.386803 6 Li px 105 5.281627 6 Li pz + 104 -4.353806 6 Li py 11 4.114626 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.247230D-01 - MO Center= 8.2D-04, 2.0D-02, 1.6D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.251594D-01 + MO Center= -1.6D-04, 5.1D-02, 1.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.655008 6 Li s 73 -4.080964 5 Li s - 131 -4.064377 7 Li s 14 3.692052 1 Li s - 69 -3.376772 5 Li s 127 -3.381445 7 Li s - 98 2.937343 6 Li s 10 2.700729 1 Li s - 65 2.354123 5 Li s 123 2.353746 7 Li s + 102 4.623491 6 Li s 73 -4.272415 5 Li s + 131 -4.281489 7 Li s 14 4.127024 1 Li s + 69 -3.270871 5 Li s 127 -3.279683 7 Li s + 98 2.606429 6 Li s 65 2.511977 5 Li s + 123 2.515895 7 Li s 10 2.474517 1 Li s - Vector 61 Occ=0.000000D+00 E= 1.652759D-01 - MO Center= -2.6D-03, -5.7D-01, -5.7D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.655766D-01 + MO Center= -6.8D-03, -6.1D-01, -9.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.129309 6 Li s 73 -8.230077 5 Li s - 131 -8.238108 7 Li s 14 7.900606 1 Li s - 69 -6.032895 5 Li s 127 -6.032128 7 Li s - 98 4.733122 6 Li s 10 4.396856 1 Li s - 100 2.582480 6 Li py 12 2.451804 1 Li py + 102 8.790978 6 Li s 14 8.293870 1 Li s + 73 -8.245635 5 Li s 131 -8.257380 7 Li s + 69 -6.395774 5 Li s 127 -6.397856 7 Li s + 98 4.917201 6 Li s 10 4.751183 1 Li s + 100 2.663224 6 Li py 12 2.551508 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.712494D-01 - MO Center= 7.9D-03, 4.5D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.715691D-01 + MO Center= 8.8D-03, 4.7D-01, 9.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.800197 5 Li dxy 145 -0.793525 7 Li dyz - 142 -0.768479 7 Li dxy 87 0.752015 5 Li dyz - 88 0.443052 5 Li dzz 141 -0.439312 7 Li dxx - 83 -0.406879 5 Li dxx 146 0.403494 7 Li dzz - 116 0.285089 6 Li dyz 28 -0.279210 1 Li dyz + 84 0.797385 5 Li dxy 145 -0.788013 7 Li dyz + 142 -0.765666 7 Li dxy 87 0.748206 5 Li dyz + 88 0.458888 5 Li dzz 141 -0.455464 7 Li dxx + 83 -0.423550 5 Li dxx 146 0.419785 7 Li dzz + 116 0.265886 6 Li dyz 113 -0.261366 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.886809D-01 - MO Center= -2.0D-02, -7.3D-01, -2.4D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.897338D-01 + MO Center= -2.3D-02, -7.1D-01, -2.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.524284 1 Li s 102 -4.520363 6 Li s - 98 2.708616 6 Li s 10 -2.492146 1 Li s - 42 2.287318 3 H s 149 -2.279822 8 H s - 150 -1.846130 8 H s 43 1.831953 3 H s - 27 -0.848705 1 Li dyy 115 0.838527 6 Li dyy + 14 5.051312 1 Li s 102 -5.062271 6 Li s + 98 2.696969 6 Li s 10 -2.498885 1 Li s + 42 2.360148 3 H s 149 -2.343208 8 H s + 43 1.862315 3 H s 150 -1.863801 8 H s + 27 -0.869797 1 Li dyy 115 0.855287 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.954748D-01 - MO Center= -1.8D-02, -2.8D-01, -1.9D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.955037D-01 + MO Center= -8.2D-03, -3.1D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.652403 6 Li pz 95 -0.637715 6 Li px - 9 -0.602323 1 Li pz 7 0.590075 1 Li px - 28 0.577323 1 Li dyz 25 -0.565211 1 Li dxy - 88 0.536647 5 Li dzz 141 -0.537616 7 Li dxx - 116 -0.532527 6 Li dyz 113 0.528505 6 Li dxy + 97 0.657022 6 Li pz 95 -0.647376 6 Li px + 9 -0.642045 1 Li pz 7 0.634611 1 Li px + 28 0.582884 1 Li dyz 25 -0.569507 1 Li dxy + 116 -0.545764 6 Li dyz 113 0.540937 6 Li dxy + 83 -0.514856 5 Li dxx 146 0.515153 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.971549D-01 - MO Center= 1.6D-02, 3.4D-01, 1.6D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.974726D-01 + MO Center= 7.1D-03, 3.4D-01, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.433330 5 Li s 131 3.438429 7 Li s - 33 3.373538 2 H s 53 -3.383619 4 H s - 127 -1.080379 7 Li s 69 1.074874 5 Li s - 52 -0.907904 4 H s 32 0.900317 2 H s - 65 0.892186 5 Li s 123 -0.891273 7 Li s + 73 -3.637069 5 Li s 131 3.641995 7 Li s + 33 3.496462 2 H s 53 -3.500620 4 H s + 69 1.073968 5 Li s 127 -1.062200 7 Li s + 32 1.008884 2 H s 52 -1.005982 4 H s + 65 0.957038 5 Li s 123 -0.955306 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.239971D-01 - MO Center= -8.0D-03, -5.0D-01, -9.7D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.246536D-01 + MO Center= -7.8D-03, -4.8D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.146820 5 Li s 131 -7.152512 7 Li s - 33 -5.379754 2 H s 53 5.378326 4 H s - 69 -2.080873 5 Li s 127 2.075010 7 Li s - 32 -1.971890 2 H s 52 1.963289 4 H s - 65 -1.688037 5 Li s 123 1.689895 7 Li s + 73 7.099753 5 Li s 131 -7.107417 7 Li s + 33 -5.235208 2 H s 53 5.248217 4 H s + 52 2.004252 4 H s 127 2.008012 7 Li s + 32 -1.986871 2 H s 69 -1.995987 5 Li s + 65 -1.706031 5 Li s 123 1.703454 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.316560D-01 - MO Center= 1.0D-02, -4.2D-01, 8.5D-03, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.314542D-01 + MO Center= 1.3D-02, -4.1D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.128813 6 Li s 10 6.926429 1 Li s - 32 -5.783325 2 H s 52 -5.788745 4 H s - 69 -5.517208 5 Li s 127 -5.517448 7 Li s - 33 -3.479347 2 H s 53 -3.492897 4 H s - 6 2.361260 1 Li s 125 -2.345093 7 Li py + 98 7.157495 6 Li s 10 7.101531 1 Li s + 32 -5.810866 2 H s 52 -5.804151 4 H s + 69 -5.743540 5 Li s 127 -5.733454 7 Li s + 33 -3.335991 2 H s 53 -3.330032 4 H s + 125 -2.496072 7 Li py 67 -2.477792 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.492395D-01 - MO Center= -2.2D-02, -1.9D-01, -2.5D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.477737D-01 + MO Center= -2.1D-02, -1.3D-01, -2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.458058 1 Li s 73 -7.970981 5 Li s - 131 -7.964924 7 Li s 102 7.621454 6 Li s - 65 2.738318 5 Li s 123 2.738567 7 Li s - 96 -2.194696 6 Li py 126 -2.197719 7 Li pz - 66 -2.153264 5 Li px 8 -2.118553 1 Li py + 14 9.120881 1 Li s 73 -8.629114 5 Li s + 131 -8.648460 7 Li s 102 8.206901 6 Li s + 65 3.348762 5 Li s 123 3.356125 7 Li s + 126 -2.722133 7 Li pz 66 -2.666709 5 Li px + 68 2.619104 5 Li pz 96 -2.586830 6 Li py - Vector 69 Occ=0.000000D+00 E= 2.522246D-01 - MO Center= 5.9D-03, -8.8D-01, 1.3D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.522860D-01 + MO Center= 1.6D-04, -9.0D-01, -4.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.982916 6 Li s 14 30.533198 1 Li s - 94 7.580993 6 Li s 6 -7.463594 1 Li s - 7 -5.823773 1 Li px 95 -5.849062 6 Li px - 9 -5.741657 1 Li pz 97 -5.748104 6 Li pz - 15 3.338291 1 Li px 17 3.295581 1 Li pz + 102 -31.945657 6 Li s 14 31.627300 1 Li s + 94 7.822759 6 Li s 6 -7.742147 1 Li s + 7 -5.965960 1 Li px 95 -5.963337 6 Li px + 9 -5.879208 1 Li pz 97 -5.855556 6 Li pz + 15 3.440086 1 Li px 17 3.397000 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.566010D-01 - MO Center= -2.3D-03, 2.2D-01, -6.3D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.568378D-01 + MO Center= -2.3D-03, 1.7D-01, -8.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.577611 5 Li s 127 7.573623 7 Li s - 10 -3.393152 1 Li s 98 -3.171713 6 Li s - 43 -3.044325 3 H s 65 2.936099 5 Li s - 123 2.936763 7 Li s 150 -2.928789 8 H s - 73 -2.692191 5 Li s 131 -2.693279 7 Li s + 69 7.851792 5 Li s 127 7.860019 7 Li s + 10 -3.439257 1 Li s 98 -3.272327 6 Li s + 43 -2.995029 3 H s 150 -2.881940 8 H s + 33 -2.813848 2 H s 53 -2.818617 4 H s + 65 2.738768 5 Li s 123 2.740335 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.685803D-01 - MO Center= -3.5D-02, -3.9D-01, -3.6D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.678458D-01 + MO Center= -4.2D-03, 7.6D-01, -4.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.394163 5 Li s 131 -2.388527 7 Li s - 127 -1.762689 7 Li s 69 1.728408 5 Li s - 72 1.112641 5 Li pz 128 -1.115508 7 Li px - 53 1.032133 4 H s 33 -1.014826 2 H s - 112 -0.994532 6 Li dxx 117 0.997254 6 Li dzz + 73 6.130423 5 Li s 131 -6.153786 7 Li s + 69 4.269249 5 Li s 127 -4.259564 7 Li s + 33 -2.448318 2 H s 53 2.438609 4 H s + 72 1.838316 5 Li pz 128 -1.811517 7 Li px + 130 1.675548 7 Li pz 70 -1.644129 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.694616D-01 - MO Center= 4.5D-02, 5.9D-01, 4.9D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.686649D-01 + MO Center= 9.6D-03, -5.6D-01, 6.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.454688 5 Li s 131 -5.474437 7 Li s - 69 3.920235 5 Li s 127 -3.916658 7 Li s - 33 -2.313418 2 H s 53 2.308886 4 H s - 130 1.796551 7 Li pz 70 -1.773894 5 Li px - 72 1.436300 5 Li pz 128 -1.411876 7 Li px + 73 1.238359 5 Li s 131 -1.238912 7 Li s + 24 1.038521 1 Li dxx 29 -1.035970 1 Li dzz + 112 1.012872 6 Li dxx 117 -1.014932 6 Li dzz + 127 -0.860343 7 Li s 69 0.843403 5 Li s + 70 -0.783388 5 Li px 130 0.785319 7 Li pz - Vector 73 Occ=0.000000D+00 E= 2.916510D-01 - MO Center= -1.1D-01, 3.8D-01, -1.0D-01, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.908656D-01 + MO Center= -4.7D-02, 4.0D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.442093 1 Li s 73 -6.066690 5 Li s - 131 -6.043998 7 Li s 102 -4.689191 6 Li s - 65 3.859372 5 Li s 123 3.860108 7 Li s - 6 -3.748212 1 Li s 8 -3.560569 1 Li py - 126 -3.409368 7 Li pz 66 -3.358344 5 Li px + 14 10.172086 1 Li s 73 -6.798819 5 Li s + 131 -6.814157 7 Li s 65 4.253777 5 Li s + 123 4.259482 7 Li s 8 -3.732815 1 Li py + 126 -3.567287 7 Li pz 96 -3.539444 6 Li py + 66 -3.500482 5 Li px 68 3.218227 5 Li pz - Vector 74 Occ=0.000000D+00 E= 2.927508D-01 - MO Center= 1.0D-01, 1.9D-02, 1.0D-01, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.929006D-01 + MO Center= 4.7D-02, -8.2D-02, 4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.536788 6 Li s 14 -17.202167 1 Li s - 94 -5.020838 6 Li s 95 4.158689 6 Li px - 97 4.080345 6 Li pz 98 -4.085062 6 Li s - 10 3.464835 1 Li s 6 3.262764 1 Li s - 131 -3.267855 7 Li s 73 -3.251130 5 Li s + 102 23.382645 6 Li s 14 -21.064840 1 Li s + 94 -4.900549 6 Li s 98 -4.312272 6 Li s + 6 4.193729 1 Li s 95 4.096525 6 Li px + 97 4.021646 6 Li pz 10 3.942472 1 Li s + 7 3.655313 1 Li px 9 3.599340 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.996909D-01 - MO Center= -1.1D-02, -9.3D-02, -1.1D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.000693D-01 + MO Center= -1.1D-02, -8.9D-02, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -8.318559 1 Li s 102 7.926457 6 Li s - 10 7.591283 1 Li s 98 -7.583117 6 Li s - 149 3.444709 8 H s 42 -3.136592 3 H s - 6 1.570395 1 Li s 7 1.476745 1 Li px - 11 1.470138 1 Li px 9 1.458962 1 Li pz + 14 -8.231819 1 Li s 102 7.960385 6 Li s + 10 7.847898 1 Li s 98 -7.859078 6 Li s + 149 3.474869 8 H s 42 -3.226089 3 H s + 6 1.571023 1 Li s 11 1.528949 1 Li px + 13 1.509910 1 Li pz 99 1.498613 6 Li px - Vector 76 Occ=0.000000D+00 E= 3.154478D-01 - MO Center= 2.6D-02, 2.3D-01, 2.5D-02, r^2= 9.6D+00 + Vector 76 Occ=0.000000D+00 E= 3.161521D-01 + MO Center= 2.2D-02, 3.6D-01, 2.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.982548 5 Li s 127 4.981471 7 Li s - 14 4.365662 1 Li s 102 4.342990 6 Li s - 73 -4.303133 5 Li s 131 -4.270391 7 Li s - 43 -4.197154 3 H s 150 -4.084050 8 H s - 10 -3.623510 1 Li s 98 -3.177858 6 Li s + 69 5.296382 5 Li s 127 5.312357 7 Li s + 43 -4.541721 3 H s 150 -4.404979 8 H s + 14 3.819635 1 Li s 10 -3.733196 1 Li s + 102 3.710219 6 Li s 131 -3.716514 7 Li s + 73 -3.675268 5 Li s 98 -3.245686 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.264181D-01 - MO Center= -5.2D-03, -5.1D-01, -5.3D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.238646D-01 + MO Center= -3.1D-03, -3.7D-01, -7.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.943262 5 Li s 131 -9.953564 7 Li s - 32 3.397319 2 H s 52 -3.384977 4 H s - 97 -3.091921 6 Li pz 95 3.055035 6 Li px - 9 -3.026814 1 Li pz 7 2.982124 1 Li px - 68 -2.189261 5 Li pz 126 -2.195952 7 Li pz + 73 11.523223 5 Li s 131 -11.528159 7 Li s + 97 -3.150402 6 Li pz 9 -3.114583 1 Li pz + 95 3.095302 6 Li px 7 3.062348 1 Li px + 32 2.696863 2 H s 52 -2.701367 4 H s + 126 -2.450309 7 Li pz 66 2.412095 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.400410D-01 - MO Center= 1.3D-03, 1.2D+00, 7.7D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.389840D-01 + MO Center= 8.8D-03, 1.1D+00, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.357289 5 Li s 131 -9.369812 7 Li s - 32 -5.085522 2 H s 52 5.089474 4 H s - 67 4.185153 5 Li py 125 -4.178295 7 Li py - 65 -3.896565 5 Li s 123 3.898521 7 Li s - 69 -2.422474 5 Li s 127 2.423049 7 Li s + 73 7.966809 5 Li s 131 -7.979643 7 Li s + 32 -5.494735 2 H s 52 5.495664 4 H s + 67 4.033246 5 Li py 125 -4.028857 7 Li py + 65 -3.812911 5 Li s 123 3.812292 7 Li s + 69 -2.330696 5 Li s 127 2.325815 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.572682D-01 + Vector 79 Occ=0.000000D+00 E= 3.589824D-01 MO Center= -1.3D-01, -5.1D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.017838 5 Li s 131 -7.037495 7 Li s - 69 -3.702034 5 Li s 127 3.694090 7 Li s - 65 -2.311490 5 Li s 123 2.311882 7 Li s - 68 -1.803964 5 Li pz 124 1.767752 7 Li px - 32 1.656618 2 H s 52 -1.660913 4 H s + 73 7.132964 5 Li s 131 -7.053294 7 Li s + 69 -3.798399 5 Li s 127 3.805262 7 Li s + 65 -2.425036 5 Li s 123 2.428537 7 Li s + 68 -1.807633 5 Li pz 124 1.796404 7 Li px + 126 -1.574049 7 Li pz 66 1.548017 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.606253D-01 - MO Center= 1.3D-01, -5.8D-01, 1.2D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.605711D-01 + MO Center= 1.2D-01, -5.5D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.597151 7 Li s 99 -1.330620 6 Li px - 101 1.331485 6 Li pz 9 1.217335 1 Li pz - 7 -1.185530 1 Li px 73 -1.186760 5 Li s - 103 1.147161 6 Li px 105 -1.113316 6 Li pz - 11 1.084659 1 Li px 13 -1.082466 1 Li pz + 101 -1.404260 6 Li pz 99 1.367364 6 Li px + 9 -1.360346 1 Li pz 7 1.349482 1 Li px + 73 1.324674 5 Li s 105 1.169093 6 Li pz + 131 -1.169756 7 Li s 13 1.143864 1 Li pz + 103 -1.146661 6 Li px 11 -1.126949 1 Li px - Vector 81 Occ=0.000000D+00 E= 3.625763D-01 - MO Center= -5.5D-02, -3.5D-01, -7.3D-02, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.636565D-01 + MO Center= -8.3D-02, 3.8D-02, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.464321 1 Li s 73 -8.805546 5 Li s - 131 -8.706837 7 Li s 102 6.613275 6 Li s - 98 -3.454318 6 Li s 33 3.311561 2 H s - 53 3.322515 4 H s 67 -2.633120 5 Li py - 125 -2.634959 7 Li py 42 2.506587 3 H s + 14 16.719782 1 Li s 102 -14.264844 6 Li s + 98 -3.767118 6 Li s 10 3.110749 1 Li s + 15 2.444101 1 Li px 17 2.410192 1 Li pz + 103 2.183566 6 Li px 105 2.166864 6 Li pz + 12 1.859934 1 Li py 100 -1.799106 6 Li py - Vector 82 Occ=0.000000D+00 E= 3.633296D-01 - MO Center= 7.9D-02, 4.2D-02, 9.6D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.638669D-01 + MO Center= 8.3D-02, -4.4D-01, 8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.070270 6 Li s 14 -12.660788 1 Li s - 10 -4.322953 1 Li s 98 3.207693 6 Li s - 103 -2.425909 6 Li px 105 -2.386432 6 Li pz - 131 -2.197808 7 Li s 73 -2.078956 5 Li s - 15 -2.003857 1 Li px 17 -1.943447 1 Li pz + 102 12.669620 6 Li s 73 -9.869659 5 Li s + 131 -9.918201 7 Li s 14 7.769260 1 Li s + 33 3.185194 2 H s 53 3.176615 4 H s + 67 -2.985914 5 Li py 125 -2.994887 7 Li py + 149 2.831518 8 H s 10 -2.816292 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.682758D-01 - MO Center= -2.7D-03, 8.1D-01, 5.6D-03, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.680033D-01 + MO Center= 1.4D-02, 9.0D-01, 1.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.937858 1 Li s 73 -6.233640 5 Li s - 131 -6.219684 7 Li s 102 4.866992 6 Li s - 42 3.097988 3 H s 149 2.931940 8 H s - 67 -1.946318 5 Li py 125 -1.953482 7 Li py - 98 -1.674618 6 Li s 32 1.544638 2 H s + 14 5.964314 1 Li s 73 -4.500070 5 Li s + 131 -4.496577 7 Li s 102 3.259859 6 Li s + 42 2.651589 3 H s 149 2.610442 8 H s + 32 1.941158 2 H s 52 1.927641 4 H s + 69 1.564725 5 Li s 127 1.569412 7 Li s - Vector 84 Occ=0.000000D+00 E= 3.878310D-01 - MO Center= -2.1D-03, -6.5D-01, -7.4D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.880229D-01 + MO Center= -6.2D-03, -6.5D-01, -8.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.648694 6 Li s 33 -3.200352 2 H s - 53 -3.208224 4 H s 14 2.986119 1 Li s - 73 -2.951298 5 Li s 131 -2.953124 7 Li s - 6 -2.463042 1 Li s 94 -2.265136 6 Li s - 10 -1.935170 1 Li s 69 1.445226 5 Li s + 102 3.518411 6 Li s 33 -3.262462 2 H s + 53 -3.265982 4 H s 14 2.981149 1 Li s + 73 -2.896364 5 Li s 131 -2.881987 7 Li s + 6 -2.494159 1 Li s 94 -2.239579 6 Li s + 10 -2.043931 1 Li s 69 1.435499 5 Li s - Vector 85 Occ=0.000000D+00 E= 3.895075D-01 - MO Center= -3.4D-02, -6.7D-01, -4.2D-02, r^2= 1.2D+01 + Vector 85 Occ=0.000000D+00 E= 3.890364D-01 + MO Center= -3.1D-02, -6.6D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -8.582979 6 Li s 10 8.419906 1 Li s - 8 3.349597 1 Li py 96 -3.274164 6 Li py - 149 -2.903619 8 H s 42 2.551950 3 H s - 11 2.489658 1 Li px 13 2.451509 1 Li pz - 99 2.421292 6 Li px 101 2.385713 6 Li pz + 98 -8.960922 6 Li s 10 8.758415 1 Li s + 8 3.380807 1 Li py 96 -3.325788 6 Li py + 149 -2.835687 8 H s 11 2.558458 1 Li px + 13 2.515448 1 Li pz 42 2.489415 3 H s + 99 2.473175 6 Li px 101 2.431914 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.963032D-01 - MO Center= -1.1D-03, 4.6D-01, 5.0D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.960379D-01 + MO Center= 6.8D-03, 4.2D-01, 5.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.834542 5 Li px 126 -1.809531 7 Li pz - 124 -1.719825 7 Li px 68 1.681569 5 Li pz - 116 1.392220 6 Li dyz 113 -1.374687 6 Li dxy - 97 1.337156 6 Li pz 95 -1.317456 6 Li px - 28 -1.278895 1 Li dyz 25 1.254931 1 Li dxy + 66 1.823271 5 Li px 126 -1.794870 7 Li pz + 124 -1.785941 7 Li px 68 1.760077 5 Li pz + 116 1.398414 6 Li dyz 113 -1.375874 6 Li dxy + 28 -1.363352 1 Li dyz 25 1.340777 1 Li dxy + 97 1.288166 6 Li pz 95 -1.263643 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.002400D-01 - MO Center= -7.2D-03, -2.1D-01, -4.5D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.007575D-01 + MO Center= -6.5D-03, -2.4D-01, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.428648 2 H s 52 -6.439766 4 H s - 9 -2.378588 1 Li pz 7 2.346046 1 Li px - 97 -2.166702 6 Li pz 95 2.130479 6 Li px - 33 -1.974801 2 H s 53 1.963484 4 H s - 85 -1.215936 5 Li dxz 24 1.208658 1 Li dxx + 32 6.653858 2 H s 52 -6.665905 4 H s + 9 -2.360660 1 Li pz 7 2.325940 1 Li px + 97 -2.296005 6 Li pz 95 2.255442 6 Li px + 33 -1.964274 2 H s 53 1.968711 4 H s + 24 1.227362 1 Li dxx 29 -1.231240 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.123437D-01 - MO Center= 1.9D-02, -5.5D-01, 1.8D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.126160D-01 + MO Center= 1.8D-02, -4.5D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -3.753959 8 H s 98 3.679558 6 Li s - 42 3.548145 3 H s 10 -3.081406 1 Li s - 14 -2.655826 1 Li s 102 2.387393 6 Li s - 150 1.997286 8 H s 43 -1.594807 3 H s - 66 1.229497 5 Li px 126 1.212059 7 Li pz + 149 -3.962670 8 H s 42 3.810484 3 H s + 98 3.374913 6 Li s 14 -2.904517 1 Li s + 10 -2.871366 1 Li s 102 2.647952 6 Li s + 150 2.043433 8 H s 43 -1.705106 3 H s + 66 1.281045 5 Li px 126 1.267602 7 Li pz - Vector 89 Occ=0.000000D+00 E= 4.185582D-01 - MO Center= -2.1D-02, -4.2D-01, -2.4D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.197267D-01 + MO Center= -1.3D-02, -3.5D-01, -1.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.240442 5 Li s 131 4.224256 7 Li s - 32 3.909806 2 H s 52 -3.898865 4 H s - 53 -3.694571 4 H s 33 3.672311 2 H s - 67 -1.830885 5 Li py 125 1.834848 7 Li py - 86 1.507378 5 Li dyy 144 -1.511661 7 Li dyy + 52 -3.987511 4 H s 131 3.990343 7 Li s + 32 3.961822 2 H s 73 -3.922649 5 Li s + 33 3.667338 2 H s 53 -3.645013 4 H s + 67 -1.919736 5 Li py 125 1.893496 7 Li py + 86 1.593875 5 Li dyy 144 -1.553909 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.215374D-01 - MO Center= -1.4D-02, 2.6D-01, -1.2D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.210846D-01 + MO Center= -1.6D-02, 2.2D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.466568 5 Li s 127 11.478248 7 Li s - 10 -7.328759 1 Li s 98 -7.037525 6 Li s - 43 -5.630622 3 H s 150 -5.369324 8 H s - 130 -2.376770 7 Li pz 70 -2.330998 5 Li px - 123 2.301311 7 Li s 65 2.288109 5 Li s + 69 11.564335 5 Li s 127 11.543267 7 Li s + 10 -7.414929 1 Li s 98 -7.110219 6 Li s + 43 -5.684489 3 H s 150 -5.415857 8 H s + 65 2.399192 5 Li s 130 -2.396963 7 Li pz + 123 2.366990 7 Li s 70 -2.352280 5 Li px - Vector 91 Occ=0.000000D+00 E= 4.357586D-01 - MO Center= -2.3D-02, -1.4D-01, -2.7D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.365127D-01 + MO Center= -1.3D-02, -1.4D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.878915 1 Li s 69 -2.827487 5 Li s - 127 -2.816560 7 Li s 98 2.679078 6 Li s - 42 -2.491053 3 H s 149 -2.441267 8 H s - 14 -2.397950 1 Li s 73 2.346576 5 Li s - 131 2.327261 7 Li s 102 -2.178908 6 Li s + 10 2.750200 1 Li s 98 2.660022 6 Li s + 69 -2.628515 5 Li s 127 -2.629938 7 Li s + 42 -2.559223 3 H s 14 -2.521682 1 Li s + 73 2.482584 5 Li s 131 2.478216 7 Li s + 149 -2.487713 8 H s 102 -2.354240 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.375364D-01 - MO Center= -1.9D-02, -7.7D-01, -2.1D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.398045D-01 + MO Center= -1.5D-02, -7.4D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.332489 6 Li pz 95 -3.299359 6 Li px - 9 -3.274844 1 Li pz 7 3.238346 1 Li px - 116 2.119895 6 Li dyz 113 -2.051989 6 Li dxy - 28 -2.005784 1 Li dyz 25 1.963152 1 Li dxy - 142 1.630080 7 Li dxy 84 -1.607707 5 Li dxy + 97 3.390979 6 Li pz 9 -3.365917 1 Li pz + 95 -3.330201 6 Li px 7 3.310738 1 Li px + 116 2.148001 6 Li dyz 113 -2.102726 6 Li dxy + 25 2.008878 1 Li dxy 28 -2.015783 1 Li dyz + 29 -1.645699 1 Li dzz 24 1.637332 1 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.526165D-01 - MO Center= 1.2D-02, 6.7D-01, 1.6D-02, r^2= 9.7D+00 + Vector 93 Occ=0.000000D+00 E= 4.521779D-01 + MO Center= 1.0D-02, 5.8D-01, 1.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 5.094326 3 H s 150 -4.763462 8 H s - 42 -3.264565 3 H s 149 2.943465 8 H s - 96 -2.854761 6 Li py 8 2.815048 1 Li py - 98 2.008521 6 Li s 115 -1.991616 6 Li dyy - 27 1.876498 1 Li dyy 102 -1.850329 6 Li s + 43 5.018641 3 H s 150 -4.783177 8 H s + 42 -3.190385 3 H s 149 2.991918 8 H s + 96 -2.840472 6 Li py 8 2.821076 1 Li py + 98 2.401821 6 Li s 115 -2.028125 6 Li dyy + 10 -1.960947 1 Li s 27 1.924033 1 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.583233D-01 - MO Center= 8.3D-03, -2.1D-01, 8.6D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.586837D-01 + MO Center= 1.4D-03, -2.1D-01, 1.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.844208 5 Li s 131 -4.844895 7 Li s - 32 4.200330 2 H s 52 -4.202462 4 H s - 67 -3.582747 5 Li py 125 3.569396 7 Li py - 69 -2.970478 5 Li s 127 2.979526 7 Li s - 86 2.552836 5 Li dyy 144 -2.542817 7 Li dyy + 73 4.971917 5 Li s 131 -4.974529 7 Li s + 32 3.932075 2 H s 52 -3.933627 4 H s + 67 -3.535594 5 Li py 125 3.520448 7 Li py + 69 -3.077776 5 Li s 127 3.083161 7 Li s + 86 2.483762 5 Li dyy 144 -2.473430 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.724640D-01 - MO Center= -1.7D-02, -7.0D-01, -1.8D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.717599D-01 + MO Center= -1.4D-02, -6.5D-01, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.275778 2 H s 52 5.278807 4 H s - 33 -3.774412 2 H s 53 -3.769026 4 H s - 10 2.937059 1 Li s 14 -2.851864 1 Li s - 102 -2.847061 6 Li s 98 2.822202 6 Li s - 73 2.769149 5 Li s 131 2.763346 7 Li s + 32 5.234717 2 H s 52 5.238866 4 H s + 33 -3.848416 2 H s 53 -3.843866 4 H s + 102 -2.984407 6 Li s 14 -2.938802 1 Li s + 42 2.939614 3 H s 73 2.869103 5 Li s + 131 2.868768 7 Li s 149 2.868139 8 H s - Vector 96 Occ=0.000000D+00 E= 4.862987D-01 - MO Center= 3.0D-03, -1.0D-01, 2.4D-03, r^2= 8.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.876066D-01 + MO Center= 3.4D-03, -7.8D-02, 2.9D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.380563 1 Li s 102 -7.398335 6 Li s - 149 4.126269 8 H s 42 -4.080327 3 H s - 6 2.911081 1 Li s 94 -2.845579 6 Li s - 8 -2.702954 1 Li py 96 2.682190 6 Li py - 10 2.632843 1 Li s 43 2.622197 3 H s + 14 7.539236 1 Li s 102 -7.552854 6 Li s + 149 4.089272 8 H s 42 -4.067104 3 H s + 6 2.891812 1 Li s 94 -2.864563 6 Li s + 8 -2.744255 1 Li py 10 2.696929 1 Li s + 43 2.651832 3 H s 96 2.643209 6 Li py - Vector 97 Occ=0.000000D+00 E= 5.201366D-01 - MO Center= 1.8D-02, 3.5D-01, 1.9D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.212239D-01 + MO Center= 1.2D-02, 3.3D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.543174 6 Li s 73 -4.136532 5 Li s - 131 -4.133784 7 Li s 67 -4.108546 5 Li py - 125 -4.080040 7 Li py 14 3.690646 1 Li s - 96 -3.538830 6 Li py 8 -3.229001 1 Li py - 126 -2.773188 7 Li pz 66 -2.710645 5 Li px + 102 4.484173 6 Li s 73 -4.181761 5 Li s + 131 -4.180806 7 Li s 67 -4.142305 5 Li py + 125 -4.114297 7 Li py 14 3.839278 1 Li s + 96 -3.651412 6 Li py 8 -3.376687 1 Li py + 126 -2.940127 7 Li pz 66 -2.874075 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.696294D-01 + MO Center= -1.8D-02, -8.7D-01, -2.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.877469 1 Li s 102 -21.680116 6 Li s + 7 -6.946429 1 Li px 9 -6.847824 1 Li pz + 95 -6.802958 6 Li px 97 -6.681808 6 Li pz + 6 -6.474926 1 Li s 94 6.431641 6 Li s + 26 -3.956216 1 Li dxz 114 3.846030 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.146084D-01 + MO Center= 5.7D-03, 3.9D-01, 8.0D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.811406 5 Li s 131 -11.838744 7 Li s + 126 -4.143440 7 Li pz 66 4.054572 5 Li px + 68 -3.973845 5 Li pz 124 3.932860 7 Li px + 67 3.758110 5 Li py 125 -3.723482 7 Li py + 143 -2.804593 7 Li dxz 85 2.785703 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.481770D-01 + MO Center= -4.4D-04, 9.8D-02, -2.7D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.593164 1 Li s 102 8.482112 6 Li s + 73 -8.354864 5 Li s 131 -8.341384 7 Li s + 65 4.521075 5 Li s 123 4.526569 7 Li s + 96 -3.842644 6 Li py 8 -3.708440 1 Li py + 126 -3.329838 7 Li pz 66 -3.276852 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.818658D-01 + MO Center= 2.8D-02, 1.0D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.600985 2 H s 52 -3.603703 4 H s + 67 -2.433863 5 Li py 125 2.423428 7 Li py + 73 -2.070933 5 Li s 131 2.065899 7 Li s + 86 1.648525 5 Li dyy 144 -1.635152 7 Li dyy + 145 -1.515317 7 Li dyz 84 1.483085 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.178973D-01 + MO Center= 4.6D-03, 1.7D-01, 5.9D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.186384 1 Li s 94 3.139804 6 Li s + 69 -2.477225 5 Li s 127 -2.477863 7 Li s + 42 2.397173 3 H s 149 2.283857 8 H s + 102 2.100029 6 Li s 126 1.867537 7 Li pz + 68 -1.849196 5 Li pz 66 1.838325 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.333722D-01 + MO Center= -3.0D-03, 3.9D-01, -1.2D-03, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.819985 6 Li pz 95 -0.809270 6 Li px + 9 -0.801407 1 Li pz 7 0.788411 1 Li px + 24 0.623154 1 Li dxx 29 -0.622453 1 Li dzz + 49 -0.589923 3 H pz 47 0.580337 3 H px + 112 0.577862 6 Li dxx 156 0.578444 8 H pz + + Vector 104 Occ=0.000000D+00 E= 8.534873D-01 + MO Center= -5.5D-03, -6.4D-01, -8.8D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -2.760140 6 Li s 14 2.639889 1 Li s + 98 2.328964 6 Li s 10 -2.255126 1 Li s + 94 -1.408811 6 Li s 43 1.375215 3 H s + 6 1.351657 1 Li s 150 -1.331030 8 H s + 115 1.195078 6 Li dyy 27 -1.117309 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.559878D-01 + MO Center= 7.7D-03, -6.6D-01, 4.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.639567 2 H s 52 -2.641058 4 H s + 97 -0.854745 6 Li pz 95 0.841104 6 Li px + 69 0.817897 5 Li s 127 -0.817929 7 Li s + 9 -0.778911 1 Li pz 7 0.768363 1 Li px + 112 -0.742597 6 Li dxx 117 0.740656 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.825921D-01 + MO Center= -1.1D-02, 1.9D-02, -9.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.865886 1 Li pz 7 0.850833 1 Li px + 29 -0.854544 1 Li dzz 24 0.848885 1 Li dxx + 112 0.795808 6 Li dxx 117 -0.799354 6 Li dzz + 97 0.791103 6 Li pz 95 -0.775414 6 Li px + 49 0.526693 3 H pz 156 -0.522739 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.148951D-01 + MO Center= 2.0D-02, 9.7D-01, 2.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.433475 6 Li s 14 3.271972 1 Li s + 73 -3.287081 5 Li s 131 -3.287500 7 Li s + 43 -2.175367 3 H s 150 -2.113106 8 H s + 149 1.604035 8 H s 42 1.491574 3 H s + 69 1.446275 5 Li s 127 1.448390 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.563032D-01 + MO Center= -8.2D-03, -3.2D-01, -8.5D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.601855 2 H s 52 -4.611713 4 H s + 65 2.086647 5 Li s 123 -2.093096 7 Li s + 33 -1.942791 2 H s 53 1.952486 4 H s + 67 -1.374906 5 Li py 125 1.364431 7 Li py + 143 1.208446 7 Li dxz 85 -1.201798 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.661139D-01 + MO Center= 2.3D-02, 1.0D+00, 2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.597938 1 Li s 102 -14.508376 6 Li s + 42 2.880983 3 H s 149 -2.827154 8 H s + 7 -2.443027 1 Li px 9 -2.410260 1 Li pz + 95 -2.283941 6 Li px 97 -2.236313 6 Li pz + 96 1.889135 6 Li py 8 -1.757455 1 Li py + + Vector 110 Occ=0.000000D+00 E= 9.717925D-01 + MO Center= -9.5D-03, -5.1D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.329801 5 Li s 127 2.328546 7 Li s + 102 2.008944 6 Li s 94 -1.986327 6 Li s + 6 -1.807754 1 Li s 33 -1.212452 2 H s + 53 -1.204492 4 H s 10 -1.101496 1 Li s + 73 -1.074422 5 Li s 131 -1.077341 7 Li s + + Vector 111 Occ=0.000000D+00 E= 1.064730D+00 + MO Center= 1.5D-03, -8.3D-02, 1.0D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.638823 2 H s 52 4.638840 4 H s + 65 -3.897443 5 Li s 123 -3.896075 7 Li s + 69 2.688480 5 Li s 127 2.690944 7 Li s + 10 -2.427921 1 Li s 98 -2.421741 6 Li s + 149 1.829528 8 H s 42 1.796135 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.084349D+00 + MO Center= -1.3D-02, -8.2D-01, -1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.631040 5 Li s 127 1.632028 7 Li s + 98 -1.243281 6 Li s 10 -1.230697 1 Li s + 108 -1.203569 6 Li dxz 20 -1.182576 1 Li dxz + 43 -1.006907 3 H s 150 -0.973723 8 H s + 65 0.936112 5 Li s 123 0.934293 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.116106D+00 + MO Center= 1.3D-02, 4.9D-01, 1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.447263 1 Li s 102 -6.356516 6 Li s + 41 2.850959 3 H s 148 -2.861638 8 H s + 6 2.648793 1 Li s 94 -2.608051 6 Li s + 10 1.615984 1 Li s 98 -1.610537 6 Li s + 149 -1.414318 8 H s 42 1.373852 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.144003D+00 + MO Center= 1.1D-03, -5.9D-01, -1.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.731250 1 Li dyz 110 0.722761 6 Li dyz + 19 0.715804 1 Li dxy 107 -0.714814 6 Li dxy + 116 -0.527076 6 Li dyz 28 0.519602 1 Li dyz + 113 0.520085 6 Li dxy 25 -0.509358 1 Li dxy + 136 -0.501589 7 Li dxy 81 0.494233 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.158454D+00 + MO Center= 1.2D-01, 3.8D-01, 1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.839343 1 Li s 102 -3.558874 6 Li s + 98 -2.812994 6 Li s 94 -1.880897 6 Li s + 10 1.717546 1 Li s 41 -1.463347 3 H s + 148 1.388109 8 H s 115 1.069440 6 Li dyy + 150 1.054233 8 H s 43 -0.984932 3 H s + + Vector 116 Occ=0.000000D+00 E= 1.159682D+00 + MO Center= -1.1D-01, -1.4D-02, -1.1D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.021435 6 Li s 6 3.985464 1 Li s + 94 3.528538 6 Li s 73 3.173073 5 Li s + 131 3.157545 7 Li s 10 2.982941 1 Li s + 65 -2.627646 5 Li s 123 -2.586856 7 Li s + 14 -2.329936 1 Li s 98 1.992005 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.167445D+00 + MO Center= -2.3D-02, -3.6D-02, -1.9D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.137601 5 Li s 123 -5.160108 7 Li s + 127 -2.475929 7 Li s 69 2.463192 5 Li s + 131 2.023575 7 Li s 73 -1.997289 5 Li s + 141 1.464204 7 Li dxx 88 -1.454084 5 Li dzz + 83 -1.440534 5 Li dxx 146 1.433274 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.202646D+00 + MO Center= 6.3D-03, -1.7D-01, 6.3D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.082810 6 Li dyz 9 -1.056012 1 Li pz + 97 1.056594 6 Li pz 113 -1.059536 6 Li dxy + 7 1.043849 1 Li px 95 -1.036830 6 Li px + 28 -1.025551 1 Li dyz 25 1.017975 1 Li dxy + 142 0.881948 7 Li dxy 87 -0.870188 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216594D+00 + MO Center= 2.3D-03, 2.7D-01, 4.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.690187 2 H s 53 -1.698494 4 H s + 32 1.291678 2 H s 52 -1.291145 4 H s + 126 -1.196056 7 Li pz 68 -1.188745 5 Li pz + 66 1.170935 5 Li px 124 1.173760 7 Li px + 131 -1.075000 7 Li s 73 1.068481 5 Li s + + Vector 120 Occ=0.000000D+00 E= 1.232750D+00 + MO Center= -1.0D-02, -9.6D-01, -1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.083567 6 Li s 14 5.961043 1 Li s + 6 -3.800756 1 Li s 94 3.804182 6 Li s + 98 3.201548 6 Li s 10 -3.096676 1 Li s + 96 1.715265 6 Li py 7 -1.592252 1 Li px + 9 -1.574209 1 Li pz 95 -1.574028 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.236218D+00 + MO Center= 4.1D-03, 6.0D-01, 6.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.553573 5 Li s 127 5.554985 7 Li s + 65 3.431893 5 Li s 123 3.434669 7 Li s + 10 -3.122447 1 Li s 98 -3.071357 6 Li s + 43 -3.036875 3 H s 150 -2.928383 8 H s + 32 2.078806 2 H s 52 2.081410 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.283119D+00 + MO Center= -1.4D-02, -3.5D-01, -1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.527358 2 H s 53 2.523891 4 H s + 32 -1.870699 2 H s 52 -1.869562 4 H s + 14 1.370405 1 Li s 94 1.370138 6 Li s + 6 1.270360 1 Li s 73 -1.196676 5 Li s + 131 -1.201382 7 Li s 102 1.017395 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.294476D+00 + MO Center= 2.5D-02, 6.6D-01, 3.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.592144 5 Li dxx 135 0.594641 7 Li dxx + 82 -0.590799 5 Li dzz 140 -0.589877 7 Li dzz + 156 -0.576881 8 H pz 154 0.570099 8 H px + 49 0.534640 3 H pz 47 -0.526290 3 H px + 18 0.316330 1 Li dxx 23 -0.317681 1 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.304771D+00 + MO Center= -1.2D-03, -3.8D-01, -6.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.025858 1 Li s 102 -3.035071 6 Li s + 94 1.637951 6 Li s 6 -1.532651 1 Li s + 96 1.067541 6 Li py 8 -1.016380 1 Li py + 10 -0.700215 1 Li s 148 -0.700464 8 H s + 41 0.681118 3 H s 98 0.653380 6 Li s + + Vector 125 Occ=0.000000D+00 E= 1.308927D+00 + MO Center= -1.6D-02, 2.1D-01, -1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.448583 5 Li s 123 -1.450670 7 Li s + 69 -0.974827 5 Li s 127 0.974918 7 Li s + 79 -0.959823 5 Li dxz 137 0.956345 7 Li dxz + 33 -0.819634 2 H s 53 0.819133 4 H s + 32 0.765052 2 H s 52 -0.765109 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.352282D+00 + MO Center= -2.0D-02, -1.0D+00, -2.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -6.622237 6 Li s 6 6.588859 1 Li s + 115 2.292010 6 Li dyy 27 -2.252474 1 Li dyy + 98 -1.951624 6 Li s 10 1.917682 1 Li s + 114 -1.623992 6 Li dxz 26 1.582990 1 Li dxz + 29 -1.419421 1 Li dzz 117 1.407534 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.374930D+00 + MO Center= 1.9D-03, -5.0D-01, -1.5D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.590222 6 Li dxx 111 -0.590104 6 Li dzz + 18 0.585084 1 Li dxx 23 -0.585165 1 Li dzz + 78 0.510978 5 Li dxy 139 -0.503248 7 Li dyz + 136 -0.493263 7 Li dxy 81 0.483019 5 Li dyz + 37 -0.473472 2 H px 57 0.465608 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.395923D+00 + MO Center= -3.5D-03, -7.4D-02, 4.8D-05, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.553237 1 Li s 94 1.459049 6 Li s + 14 -1.281725 1 Li s 131 1.235184 7 Li s + 73 1.227640 5 Li s 102 -1.228852 6 Li s + 65 -1.006039 5 Li s 123 -1.004102 7 Li s + 32 -0.911214 2 H s 52 -0.910991 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.445612D+00 + MO Center= 8.8D-03, 1.0D+00, 1.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.324834 3 H s 148 -5.281829 8 H s + 14 -2.958607 1 Li s 102 2.679881 6 Li s + 150 2.655875 8 H s 154 2.575744 8 H px + 47 2.557262 3 H px 43 -2.537553 3 H s + 156 2.535866 8 H pz 49 2.517338 3 H pz + + Vector 130 Occ=0.000000D+00 E= 1.454817D+00 + MO Center= 3.1D-01, -3.5D-01, -3.2D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.297353 7 Li s 123 3.731124 7 Li s + 6 2.481465 1 Li s 94 2.415483 6 Li s + 73 -2.380945 5 Li s 144 -1.955216 7 Li dyy + 146 -1.941422 7 Li dzz 141 -1.903938 7 Li dxx + 127 -1.888196 7 Li s 53 -1.144732 4 H s + + Vector 131 Occ=0.000000D+00 E= 1.454920D+00 + MO Center= -3.1D-01, -3.5D-01, 3.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.120402 5 Li s 65 3.778555 5 Li s + 6 2.693540 1 Li s 94 2.624011 6 Li s + 131 -2.038745 7 Li s 86 -1.964255 5 Li dyy + 69 -1.948895 5 Li s 83 -1.945882 5 Li dxx + 88 -1.930436 5 Li dzz 102 -1.240485 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.484450D+00 + MO Center= -1.2D-03, 1.6D-02, -3.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.017369 5 Li s 123 -2.011742 7 Li s + 80 -1.038154 5 Li dyy 138 1.029629 7 Li dyy + 83 -0.902634 5 Li dxx 88 -0.898594 5 Li dzz + 146 0.901581 7 Li dzz 141 0.895254 7 Li dxx + 86 -0.816595 5 Li dyy 144 0.813474 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.577489D+00 + MO Center= -1.9D-03, 1.1D-01, -6.4D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.912967 5 Li s 123 12.921009 7 Li s + 6 10.941802 1 Li s 94 10.883348 6 Li s + 86 -4.767601 5 Li dyy 144 -4.769832 7 Li dyy + 83 -4.449524 5 Li dxx 88 -4.465779 5 Li dzz + 141 -4.461123 7 Li dxx 146 -4.462142 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.637961D+00 + MO Center= 1.4D-02, 7.8D-01, 1.4D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.420179 5 Li s 123 -16.401744 7 Li s + 86 -6.601003 5 Li dyy 144 6.584309 7 Li dyy + 83 -6.287023 5 Li dxx 146 6.299647 7 Li dzz + 88 -6.265704 5 Li dzz 141 6.247701 7 Li dxx + 61 -3.095050 5 Li s 73 3.092087 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.683906D+00 + MO Center= 1.2D-02, -5.1D-01, 1.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.128756 6 Li s 6 13.720249 1 Li s + 65 -8.936007 5 Li s 123 -8.962620 7 Li s + 115 -5.883876 6 Li dyy 27 -5.625743 1 Li dyy + 112 -5.539939 6 Li dxx 117 -5.536111 6 Li dzz + 24 -5.373232 1 Li dxx 29 -5.378330 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.701328D+00 + MO Center= -4.3D-02, -1.2D+00, -4.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.499561 1 Li s 102 -15.427728 6 Li s + 6 13.866370 1 Li s 94 -13.472885 6 Li s + 24 -6.656824 1 Li dxx 29 -6.634598 1 Li dzz + 112 6.481119 6 Li dxx 117 6.453582 6 Li dzz + 27 -6.059873 1 Li dyy 115 5.941442 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.244927D+00 + MO Center= 4.3D-02, 1.5D+00, 5.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.215347 8 H s 41 5.178535 3 H s + 149 2.537181 8 H s 42 -2.514531 3 H s + 94 2.412461 6 Li s 6 -2.332075 1 Li s + 150 -1.528757 8 H s 43 1.493107 3 H s + 154 1.273982 8 H px 47 1.265874 3 H px + + Vector 138 Occ=0.000000D+00 E= 2.369508D+00 + MO Center= 2.3D-02, 1.2D+00, 2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.025227 3 H s 149 1.928043 8 H s + 32 -1.551331 2 H s 41 -1.552316 3 H s + 52 -1.555777 4 H s 148 -1.413317 8 H s + 69 1.334851 5 Li s 127 1.336952 7 Li s + 43 -1.314711 3 H s 150 -1.259236 8 H s + + Vector 139 Occ=0.000000D+00 E= 2.475046D+00 + MO Center= -1.5D-02, -5.5D-01, -8.8D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.151986 2 H s 102 2.161065 6 Li s + 52 -2.137692 4 H s 73 -2.089755 5 Li s + 14 2.079338 1 Li s 131 -2.083715 7 Li s + 31 2.046886 2 H s 51 2.036591 4 H s + 33 1.574293 2 H s 53 1.568369 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.482507D+00 + MO Center= -1.2D-02, -8.1D-01, -2.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.243449 2 H s 52 -3.253687 4 H s + 31 -2.146960 2 H s 51 2.156585 4 H s + 131 -1.826381 7 Li s 73 1.816043 5 Li s + 30 1.168946 2 H s 50 -1.174002 4 H s + 53 1.150862 4 H s 33 -1.144585 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.197680D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.786564 1 Li s 69 1.729717 5 Li s + 127 1.730781 7 Li s 73 -1.677477 5 Li s + 131 -1.680370 7 Li s 102 1.557163 6 Li s + 10 -1.239771 1 Li s 98 -1.234560 6 Li s + 43 -1.177933 3 H s 150 -1.120251 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.468343D+00 + MO Center= -1.6D-02, -8.6D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.565690 1 Li s 94 -1.545418 6 Li s + 14 -1.490292 1 Li s 102 1.492191 6 Li s + 98 1.044429 6 Li s 10 -1.021649 1 Li s + 34 -0.657083 2 H px 54 -0.658471 4 H px + 36 -0.647181 2 H pz 56 -0.647311 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.486117D+00 + MO Center= -1.9D-02, -8.8D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665607 2 H px 54 -0.663323 4 H px + 36 0.653325 2 H pz 56 -0.654248 4 H pz + 37 -0.598259 2 H px 57 0.595831 4 H px + 97 0.597551 6 Li pz 9 -0.592338 1 Li pz + 39 -0.586762 2 H pz 59 0.588084 4 H pz + + Vector 144 Occ=0.000000D+00 E= 3.528124D+00 + MO Center= -2.1D-02, -8.9D-01, -1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.420211 5 Li s 123 -1.424689 7 Li s + 73 -0.950450 5 Li s 131 0.952696 7 Li s + 35 -0.828747 2 H py 55 0.828797 4 H py + 38 0.817420 2 H py 58 -0.817789 4 H py + 67 -0.555041 5 Li py 125 0.555270 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.540247D+00 + MO Center= -6.7D-03, -5.6D-01, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.178884 5 Li s 123 1.171621 7 Li s + 32 -0.942811 2 H s 52 -0.944703 4 H s + 35 0.861289 2 H py 55 0.865547 4 H py + 58 -0.818794 4 H py 38 -0.814053 2 H py + 42 0.809419 3 H s 149 0.798641 8 H s + + Vector 146 Occ=0.000000D+00 E= 3.596712D+00 + MO Center= -1.6D-02, -6.8D-01, -1.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.705704 2 H s 52 -1.704190 4 H s + 65 1.148517 5 Li s 123 -1.145188 7 Li s + 56 0.579778 4 H pz 34 -0.572192 2 H px + 36 0.561363 2 H pz 54 -0.551656 4 H px + 33 -0.518765 2 H s 53 0.515850 4 H s + + Vector 147 Occ=0.000000D+00 E= 3.601575D+00 + MO Center= 7.0D-03, 7.9D-02, -3.6D-04, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.622416 1 Li s 94 1.585621 6 Li s + 42 0.929247 3 H s 149 0.922377 8 H s + 123 -0.604237 7 Li s 65 -0.598056 5 Li s + 52 -0.591257 4 H s 32 -0.580499 2 H s + 45 0.551500 3 H py 152 0.536157 8 H py + + Vector 148 Occ=0.000000D+00 E= 3.665537D+00 + MO Center= 3.7D-02, 1.4D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.519407 5 Li s 123 -1.520892 7 Li s + 153 -0.640976 8 H pz 46 -0.637430 3 H pz + 151 0.631373 8 H px 44 0.627592 3 H px + 32 0.606210 2 H s 52 -0.608576 4 H s + 49 0.565244 3 H pz 156 0.565346 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.815349D+00 + MO Center= 9.8D-03, 2.8D-01, 1.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.369347 2 H s 52 2.367034 4 H s + 69 1.453382 5 Li s 127 1.454144 7 Li s + 149 1.257996 8 H s 42 1.251505 3 H s + 102 1.086123 6 Li s 98 -0.947228 6 Li s + 10 -0.927562 1 Li s 43 -0.907590 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.849086D+00 + MO Center= 3.6D-02, 1.6D+00, 4.3D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.674084 3 H pz 153 0.668858 8 H pz + 44 0.663366 3 H px 151 -0.659158 8 H px + 49 0.642046 3 H pz 156 -0.637838 8 H pz + 47 -0.633408 3 H px 154 0.627419 8 H px + 124 0.154771 7 Li px 68 -0.151560 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.853310D+00 + MO Center= 3.6D-02, 1.5D+00, 4.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.377907 6 Li s 14 4.309674 1 Li s + 94 1.192970 6 Li s 6 -1.116201 1 Li s + 42 0.974450 3 H s 149 -0.947904 8 H s + 45 0.932584 3 H py 152 -0.934698 8 H py + 48 -0.881294 3 H py 155 0.862267 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.294114D+00 + MO Center= 1.6D-03, -2.0D-02, 1.8D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.460948 5 Li s 123 2.461361 7 Li s + 94 -1.696385 6 Li s 6 -1.666106 1 Li s + 60 -0.874507 5 Li s 118 -0.874736 7 Li s + 61 0.765614 5 Li s 119 0.765951 7 Li s + 89 0.759975 6 Li s 1 0.754512 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.335282D+00 + MO Center= -2.5D-02, -1.2D+00, -3.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.375511 1 Li s 94 -3.361416 6 Li s + 14 -2.161353 1 Li s 102 2.154101 6 Li s + 1 -1.167222 1 Li s 89 1.162899 6 Li s + 98 1.084766 6 Li s 10 -1.072335 1 Li s + 2 1.056531 1 Li s 90 -1.052927 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.342004D+00 + MO Center= 1.4D-02, 8.4D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.043911 5 Li s 123 -3.041990 7 Li s + 60 -1.151154 5 Li s 118 1.150860 7 Li s + 61 0.997910 5 Li s 119 -0.997836 7 Li s + 80 -0.716057 5 Li dyy 138 0.715636 7 Li dyy + 77 -0.689363 5 Li dxx 82 -0.691127 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398880D+00 + MO Center= -6.7D-03, -3.4D-01, -7.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.410868 1 Li s 94 2.403491 6 Li s + 65 2.150830 5 Li s 123 2.152689 7 Li s + 1 -0.866410 1 Li s 89 -0.867362 6 Li s + 60 -0.738326 5 Li s 118 -0.738710 7 Li s + 2 0.692901 1 Li s 90 0.694353 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.686750D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.727015 3 H s 148 -1.728631 8 H s + 102 1.428883 6 Li s 42 1.408436 3 H s + 149 -1.409358 8 H s 14 -1.400764 1 Li s + 47 1.092675 3 H px 154 1.097166 8 H px + 49 1.075401 3 H pz 156 1.080664 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283625D+00 - MO Center= 1.1D+00, 8.4D-01, -1.1D+00, r^2= 1.1D+00 + Vector 1 Occ=1.000000D+00 E=-2.283524D+00 + MO Center= 9.7D-01, 8.4D-01, -9.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.595808 5 Li s 61 0.385043 5 Li s - 118 0.174204 7 Li s + 60 0.579354 5 Li s 61 0.374442 5 Li s + 118 0.222760 7 Li s 119 0.144584 7 Li s + 65 0.066563 5 Li s 86 -0.049466 5 Li dyy + 83 -0.047577 5 Li dxx 88 -0.047546 5 Li dzz + 66 0.029240 5 Li px 68 -0.028927 5 Li pz - Vector 2 Occ=1.000000D+00 E=-2.283570D+00 - MO Center= -1.1D+00, 8.3D-01, 1.1D+00, r^2= 1.1D+00 + Vector 2 Occ=1.000000D+00 E=-2.283480D+00 + MO Center= -9.4D-01, 8.3D-01, 9.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.595893 7 Li s 119 0.384657 7 Li s - 60 -0.174501 5 Li s + 118 0.579466 7 Li s 119 0.373954 7 Li s + 60 -0.223050 5 Li s 61 -0.143332 5 Li s + 123 0.073008 7 Li s 144 -0.052507 7 Li dyy + 146 -0.048929 7 Li dzz 141 -0.048252 7 Li dxx + 65 -0.035217 5 Li s 125 0.031581 7 Li py - Vector 3 Occ=1.000000D+00 E=-2.267075D+00 - MO Center= -4.6D-01, -1.2D+00, -4.6D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.267372D+00 + MO Center= -2.2D-01, -1.2D+00, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.530581 1 Li s 2 0.342736 1 Li s - 89 0.320818 6 Li s 90 0.208546 6 Li s + 1 0.482228 1 Li s 89 0.389656 6 Li s + 2 0.311728 1 Li s 90 0.252516 6 Li s + 6 0.069519 1 Li s 94 0.062864 6 Li s + 24 -0.042572 1 Li dxx 29 -0.042568 1 Li dzz + 27 -0.041615 1 Li dyy 115 -0.033715 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.266373D+00 - MO Center= 4.1D-01, -1.2D+00, 4.0D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.266710D+00 + MO Center= 1.7D-01, -1.2D+00, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.531212 6 Li s 90 0.340517 6 Li s - 1 -0.321852 1 Li s 102 0.207044 6 Li s - 2 -0.205028 1 Li s 14 -0.205767 1 Li s + 89 0.482994 6 Li s 1 -0.390599 1 Li s + 90 0.309169 6 Li s 2 -0.249410 1 Li s + 14 -0.221100 1 Li s 102 0.221281 6 Li s + 98 0.072219 6 Li s 10 -0.066233 1 Li s + 112 -0.049731 6 Li dxx 117 -0.049384 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.524413D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.1D-01 + Vector 5 Occ=1.000000D+00 E=-6.549787D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242245 3 H s 148 0.242472 8 H s - 40 0.190185 3 H s 147 0.190123 8 H s - 42 0.186104 3 H s 149 0.184905 8 H s + 41 0.242074 3 H s 148 0.242155 8 H s + 40 0.190544 3 H s 147 0.190434 8 H s + 42 0.185291 3 H s 149 0.184018 8 H s + 69 0.077878 5 Li s 127 0.077911 7 Li s + 65 0.076772 5 Li s 123 0.076747 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.663272D-01 - MO Center= -1.6D-02, -8.1D-01, -2.2D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.666118D-01 + MO Center= -1.6D-02, -8.0D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.244419 2 H s 52 0.244670 4 H s - 31 0.185477 2 H s 51 0.185700 4 H s - 6 0.174218 1 Li s 94 0.172788 6 Li s + 32 0.244772 2 H s 52 0.244861 4 H s + 31 0.186066 2 H s 51 0.186114 4 H s + 6 0.174475 1 Li s 94 0.173846 6 Li s + 30 0.148668 2 H s 50 0.148714 4 H s + 65 0.104609 5 Li s 123 0.104575 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.198241D-01 - MO Center= -1.9D-02, -8.4D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.216357D-01 + MO Center= -1.7D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.264353 2 H s 52 -0.264120 4 H s - 31 0.209144 2 H s 51 -0.208969 4 H s - 30 0.163127 2 H s 50 -0.162983 4 H s + 32 0.263051 2 H s 52 -0.262994 4 H s + 31 0.209271 2 H s 51 -0.209210 4 H s + 30 0.163006 2 H s 50 -0.162970 4 H s + 65 -0.131834 5 Li s 123 0.131824 7 Li s + 73 -0.068029 5 Li s 131 0.068063 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.442372D-01 - MO Center= -5.1D-04, 3.0D-01, 1.0D-03, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.448205D-01 + MO Center= 1.9D-03, 3.1D-01, 3.4D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.917743 6 Li s 14 0.893888 1 Li s - 42 0.319985 3 H s 149 -0.318389 8 H s - 10 0.273807 1 Li s 98 -0.274637 6 Li s - 6 0.253879 1 Li s 94 -0.251966 6 Li s + 102 -0.915571 6 Li s 14 0.899255 1 Li s + 42 0.323258 3 H s 149 -0.321888 8 H s + 10 0.269276 1 Li s 98 -0.270513 6 Li s + 6 0.253843 1 Li s 94 -0.252416 6 Li s + 43 0.126467 3 H s 150 -0.125236 8 H s - Vector 9 Occ=0.000000D+00 E=-1.195957D-01 - MO Center= -1.2D-02, -6.6D-01, -1.8D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.197276D-01 + MO Center= -4.7D-03, -4.1D-01, -1.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.240831 6 Li s 14 0.220501 1 Li s - 10 0.213609 1 Li s 98 0.205496 6 Li s - 33 0.174565 2 H s 53 0.174545 4 H s + 102 0.216955 6 Li s 14 0.203572 1 Li s + 10 0.187674 1 Li s 98 0.181062 6 Li s + 33 0.175638 2 H s 53 0.175579 4 H s + 32 -0.142293 2 H s 52 -0.142620 4 H s + 126 0.124814 7 Li pz 66 0.122642 5 Li px - Vector 10 Occ=0.000000D+00 E=-1.157572D-01 - MO Center= -1.5D-02, -9.4D-01, -2.4D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.155939D-01 + MO Center= -2.0D-02, -1.2D+00, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.404270 5 Li s 14 0.401936 1 Li s - 131 -0.402571 7 Li s 102 0.390282 6 Li s - 69 -0.375184 5 Li s 127 -0.374387 7 Li s - 65 -0.345304 5 Li s 123 -0.344439 7 Li s - 10 0.269830 1 Li s 98 0.268854 6 Li s + 14 0.427176 1 Li s 73 -0.422067 5 Li s + 131 -0.421351 7 Li s 102 0.416425 6 Li s + 69 -0.381748 5 Li s 127 -0.380766 7 Li s + 65 -0.344958 5 Li s 123 -0.344079 7 Li s + 10 0.290012 1 Li s 98 0.286281 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.098203D-01 - MO Center= 3.4D-02, 1.5D+00, 4.9D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.099236D-01 + MO Center= 3.2D-02, 1.5D+00, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.736127 5 Li s 131 -0.736362 7 Li s - 69 0.493859 5 Li s 127 -0.494433 7 Li s - 65 0.460510 5 Li s 123 -0.461138 7 Li s - 32 0.186618 2 H s 52 -0.186463 4 H s - 33 0.155023 2 H s 53 -0.155220 4 H s + 73 0.747466 5 Li s 131 -0.748037 7 Li s + 69 0.493648 5 Li s 127 -0.494410 7 Li s + 65 0.461252 5 Li s 123 -0.461912 7 Li s + 32 0.187187 2 H s 52 -0.186916 4 H s + 33 0.154691 2 H s 53 -0.155058 4 H s - Vector 12 Occ=0.000000D+00 E=-8.726570D-02 - MO Center= -2.1D-02, -1.9D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.769160D-02 + MO Center= -1.8D-02, -1.8D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213760 1 Li pz 97 0.212328 6 Li pz - 7 0.210660 1 Li px 95 -0.209135 6 Li px - 13 -0.177100 1 Li pz 101 0.176770 6 Li pz - 11 0.174528 1 Li px 99 -0.174361 6 Li px - 124 0.162226 7 Li px 68 -0.160360 5 Li pz + 9 -0.213996 1 Li pz 97 0.212850 6 Li pz + 7 0.210502 1 Li px 95 -0.209381 6 Li px + 13 -0.175570 1 Li pz 101 0.175016 6 Li pz + 11 0.172768 1 Li px 99 -0.171981 6 Li px + 124 0.163693 7 Li px 66 -0.160344 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.394113D-02 - MO Center= -2.6D-01, -1.2D+00, -2.7D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.375725D-02 + MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.757482 1 Li s 102 -1.334256 6 Li s - 10 0.991248 1 Li s 98 -0.921983 6 Li s - 43 -0.846193 3 H s 150 0.782632 8 H s - 42 -0.351335 3 H s 6 0.332408 1 Li s - 149 0.325118 8 H s 94 -0.285845 6 Li s + 14 1.693351 1 Li s 102 -1.388162 6 Li s + 10 1.000779 1 Li s 98 -0.950543 6 Li s + 43 -0.855482 3 H s 150 0.813631 8 H s + 42 -0.349322 3 H s 149 0.331061 8 H s + 6 0.329208 1 Li s 94 -0.299111 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.164533D-02 - MO Center= 2.5D-01, 2.8D-01, 2.5D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.162206D-02 + MO Center= 1.8D-01, 3.1D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.876252 6 Li s 73 -1.669374 5 Li s - 131 -1.668893 7 Li s 14 1.439826 1 Li s - 33 -0.463585 2 H s 53 -0.463825 4 H s - 98 0.464070 6 Li s 150 -0.398871 8 H s - 16 0.289153 1 Li py 104 0.288034 6 Li py + 102 1.884258 6 Li s 73 -1.746389 5 Li s + 131 -1.748349 7 Li s 14 1.590600 1 Li s + 33 -0.467935 2 H s 53 -0.468550 4 H s + 98 0.443649 6 Li s 150 -0.367040 8 H s + 16 0.300057 1 Li py 104 0.299567 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.263242D-02 - MO Center= 6.9D-02, 1.8D+00, 3.3D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.280311D-02 + MO Center= 8.2D-02, 1.8D+00, 1.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.536726 1 Li s 98 0.508910 6 Li s - 71 0.320705 5 Li py 129 0.320007 7 Li py - 53 -0.287284 4 H s 33 -0.285782 2 H s - 6 0.284052 1 Li s 94 0.278873 6 Li s - 127 -0.262083 7 Li s 69 -0.252248 5 Li s + 10 0.525956 1 Li s 98 0.501122 6 Li s + 71 0.319555 5 Li py 129 0.317246 7 Li py + 6 0.285904 1 Li s 53 -0.280432 4 H s + 94 0.281110 6 Li s 33 -0.278226 2 H s + 127 -0.258439 7 Li s 131 0.256097 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.205576D-02 - MO Center= -3.2D-02, -1.2D+00, 6.5D-03, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.204405D-02 + MO Center= -4.6D-02, -1.1D+00, 2.2D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.690514 5 Li s 127 -0.686648 7 Li s - 65 0.312797 5 Li s 123 -0.310896 7 Li s - 133 -0.303517 7 Li py 75 0.299157 5 Li py - 72 0.204458 5 Li pz 128 -0.203206 7 Li px - 130 0.201429 7 Li pz 70 -0.196800 5 Li px + 69 0.698832 5 Li s 127 -0.692969 7 Li s + 65 0.315971 5 Li s 133 -0.315287 7 Li py + 123 -0.312981 7 Li s 75 0.308878 5 Li py + 72 0.208098 5 Li pz 128 -0.208359 7 Li px + 130 0.206227 7 Li pz 70 -0.199599 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.060047D-02 - MO Center= -9.7D-02, 1.5D+00, -8.8D-02, r^2= 5.7D+01 + Vector 17 Occ=0.000000D+00 E=-5.054402D-02 + MO Center= -5.0D-02, 1.5D+00, -4.3D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.400206 6 Li s 14 11.286346 1 Li s - 15 1.503790 1 Li px 17 1.482459 1 Li pz - 103 1.478429 6 Li px 98 -1.450199 6 Li s - 105 1.451934 6 Li pz 10 1.433890 1 Li s - 132 0.681899 7 Li px 76 0.671711 5 Li pz + 102 -10.967117 6 Li s 14 10.898448 1 Li s + 98 -1.502578 6 Li s 10 1.489825 1 Li s + 15 1.433423 1 Li px 17 1.412910 1 Li pz + 103 1.412673 6 Li px 105 1.387862 6 Li pz + 132 0.671296 7 Li px 74 0.660416 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.931022D-02 - MO Center= 8.0D-02, -1.1D+00, 6.9D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.919111D-02 + MO Center= 4.5D-02, -9.2D-01, 3.6D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.457073 5 Li s 131 2.458262 7 Li s - 102 -1.927541 6 Li s 14 -1.271695 1 Li s - 104 -0.744714 6 Li py 16 -0.669659 1 Li py - 103 0.550625 6 Li px 105 0.537954 6 Li pz - 15 -0.490871 1 Li px 17 -0.486983 1 Li pz + 73 2.359637 5 Li s 131 2.362761 7 Li s + 102 -1.683195 6 Li s 14 -1.318191 1 Li s + 104 -0.705469 6 Li py 16 -0.647710 1 Li py + 103 0.516620 6 Li px 105 0.504605 6 Li pz + 15 -0.493383 1 Li px 17 -0.488935 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.268407D-02 - MO Center= 1.9D-01, 3.7D+00, -2.7D-02, r^2= 6.1D+01 + Vector 19 Occ=0.000000D+00 E=-4.259475D-02 + MO Center= 1.2D-01, 3.8D+00, 4.7D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.305410 5 Li s 131 -6.856847 7 Li s - 75 -1.655964 5 Li py 74 -1.570100 5 Li px - 133 1.577949 7 Li py 76 1.532172 5 Li pz - 134 1.535019 7 Li pz 132 -1.448628 7 Li px - 69 0.434582 5 Li s 105 0.413879 6 Li pz + 73 7.254822 5 Li s 131 -7.079339 7 Li s + 75 -1.674658 5 Li py 133 1.634608 7 Li py + 74 -1.541276 5 Li px 134 1.546472 7 Li pz + 76 1.497273 5 Li pz 132 -1.455900 7 Li px + 69 0.456846 5 Li s 127 -0.447329 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.263204D-02 - MO Center= -1.9D-01, -3.0D+00, 3.1D-02, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.242227D-02 + MO Center= -1.1D-01, -3.0D+00, -4.2D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.331928 1 Li s 131 -9.232855 7 Li s - 73 -8.899009 5 Li s 102 8.937873 6 Li s - 16 2.348908 1 Li py 104 2.341333 6 Li py - 134 1.443680 7 Li pz 132 -1.361103 7 Li px - 74 1.341717 5 Li px 76 -1.306251 5 Li pz + 14 9.864669 1 Li s 131 -9.724762 7 Li s + 73 -9.561342 5 Li s 102 9.536113 6 Li s + 16 2.418405 1 Li py 104 2.425832 6 Li py + 134 1.478812 7 Li pz 74 1.419328 5 Li px + 132 -1.394950 7 Li px 76 -1.382108 5 Li pz - Vector 21 Occ=0.000000D+00 E=-3.853483D-02 - MO Center= -1.2D-01, -2.0D+00, -1.2D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.841485D-02 + MO Center= -1.1D-01, -2.1D+00, -1.1D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.461461 5 Li s 131 -11.465127 7 Li s - 75 -2.655774 5 Li py 133 2.652943 7 Li py - 17 2.200476 1 Li pz 15 -2.167844 1 Li px - 105 2.136626 6 Li pz 103 -2.110035 6 Li px - 134 0.562280 7 Li pz 74 -0.536961 5 Li px + 73 11.944406 5 Li s 131 -11.936833 7 Li s + 75 -2.673459 5 Li py 133 2.667906 7 Li py + 17 2.237079 1 Li pz 15 -2.197015 1 Li px + 105 2.190406 6 Li pz 103 -2.149139 6 Li px + 134 0.620404 7 Li pz 74 -0.601978 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.762449D-02 - MO Center= 5.0D-02, 6.9D-01, 5.3D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.748550D-02 + MO Center= 5.1D-02, 7.3D-01, 5.4D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.159986 7 Li px 74 1.152466 5 Li px - 76 1.151833 5 Li pz 134 -1.144798 7 Li pz - 103 0.293950 6 Li px 105 -0.288601 6 Li pz - 131 0.228896 7 Li s 15 -0.203567 1 Li px - 17 0.188217 1 Li pz 13 -0.178793 1 Li pz + 74 1.181194 5 Li px 132 -1.184471 7 Li px + 76 1.161745 5 Li pz 134 -1.157501 7 Li pz + 105 -0.261538 6 Li pz 103 0.249327 6 Li px + 73 -0.210111 5 Li s 131 0.182207 7 Li s + 13 -0.178608 1 Li pz 11 0.175577 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.721585D-02 - MO Center= -3.5D-01, 1.1D+00, -3.4D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.702311D-02 + MO Center= -2.1D-01, 1.0D+00, -2.0D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.296955 1 Li s 73 -6.091268 5 Li s - 131 -6.041545 7 Li s 102 4.806281 6 Li s - 75 1.794602 5 Li py 133 1.775409 7 Li py - 15 1.629012 1 Li px 17 1.604128 1 Li pz - 103 -1.155583 6 Li px 105 -1.146619 6 Li pz + 14 7.042935 1 Li s 73 -6.249144 5 Li s + 131 -6.259497 7 Li s 102 5.423361 6 Li s + 75 1.820531 5 Li py 133 1.812733 7 Li py + 15 1.562656 1 Li px 17 1.540162 1 Li pz + 103 -1.261181 6 Li px 105 -1.236300 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.658563D-02 - MO Center= 3.2D-01, -3.1D+00, 3.0D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.636905D-02 + MO Center= 1.7D-01, -3.1D+00, 1.5D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.853149 6 Li s 14 -12.339260 1 Li s - 103 -2.382848 6 Li px 105 -2.346266 6 Li pz - 104 2.324865 6 Li py 15 -2.153471 1 Li px - 17 -2.144689 1 Li pz 16 -1.982860 1 Li py - 73 -0.804298 5 Li s 131 -0.716309 7 Li s + 102 -13.940011 6 Li s 14 13.009794 1 Li s + 103 2.396859 6 Li px 105 2.337298 6 Li pz + 15 2.286136 1 Li px 104 -2.281353 6 Li py + 17 2.255391 1 Li pz 16 1.992775 1 Li py + 98 -0.725581 6 Li s 150 0.703975 8 H s - Vector 25 Occ=0.000000D+00 E=-3.087133D-02 - MO Center= 1.5D-02, -1.2D+00, 9.0D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.062607D-02 + MO Center= -7.4D-03, -1.2D+00, -1.2D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.503591 6 Li pz 103 -4.425451 6 Li px - 17 -4.391896 1 Li pz 15 4.318533 1 Li px - 132 -3.001614 7 Li px 74 2.982985 5 Li px - 76 2.959849 5 Li pz 134 -2.940905 7 Li pz - 73 0.357342 5 Li s 101 0.321061 6 Li pz + 105 4.531618 6 Li pz 17 -4.469692 1 Li pz + 103 -4.467489 6 Li px 15 4.397197 1 Li px + 74 3.035477 5 Li px 132 -2.998939 7 Li px + 134 -2.979276 7 Li pz 76 2.951610 5 Li pz + 101 0.333703 6 Li pz 13 -0.329216 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.024084D-02 - MO Center= 9.2D-02, 1.6D+00, 7.4D-02, r^2= 6.7D+01 + Vector 26 Occ=0.000000D+00 E=-3.014722D-02 + MO Center= 8.3D-02, 1.5D+00, 2.9D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.050722 1 Li s 73 -14.453787 5 Li s - 131 -14.483508 7 Li s 102 14.194426 6 Li s - 75 3.121874 5 Li py 133 3.105718 7 Li py - 104 2.336990 6 Li py 16 2.062190 1 Li py - 15 1.045072 1 Li px 10 -1.027149 1 Li s + 14 15.031681 1 Li s 131 -14.720599 7 Li s + 73 -14.571892 5 Li s 102 14.564867 6 Li s + 75 3.119359 5 Li py 133 3.092980 7 Li py + 104 2.270700 6 Li py 16 2.144792 1 Li py + 10 -1.066691 1 Li s 98 -1.053341 6 Li s - Vector 27 Occ=0.000000D+00 E=-2.999551D-02 - MO Center= -2.5D-02, -5.3D-01, -2.8D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.974157D-02 + MO Center= -1.2D-02, -5.5D-01, -1.2D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -6.039970 6 Li s 16 -5.971942 1 Li py - 14 5.658292 1 Li s 104 5.686229 6 Li py - 103 3.707095 6 Li px 105 3.673518 6 Li pz - 15 3.478583 1 Li px 17 3.388744 1 Li pz - 74 -2.714662 5 Li px 132 -2.703310 7 Li px + 16 6.024236 1 Li py 104 -5.765970 6 Li py + 102 5.326603 6 Li s 14 -5.296247 1 Li s + 103 -3.638345 6 Li px 105 -3.621270 6 Li pz + 15 -3.441100 1 Li px 17 -3.347921 1 Li pz + 74 2.753101 5 Li px 132 2.766637 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.956095D-02 - MO Center= -7.6D-03, 3.4D-01, 2.4D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.935547D-02 + MO Center= -1.3D-02, 3.4D-01, 4.9D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.139742 5 Li s 131 -17.979658 7 Li s - 76 4.168170 5 Li pz 134 4.106816 7 Li pz - 74 -4.072673 5 Li px 132 -4.092969 7 Li px - 133 -1.226334 7 Li py 75 1.153195 5 Li py - 127 0.738935 7 Li s 69 -0.734563 5 Li s + 73 18.937884 5 Li s 131 -18.784435 7 Li s + 76 4.307256 5 Li pz 132 -4.221359 7 Li px + 134 4.217741 7 Li pz 74 -4.161527 5 Li px + 133 -1.119404 7 Li py 75 1.043947 5 Li py + 69 -0.714045 5 Li s 127 0.713473 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.630698D-02 - MO Center= 3.6D-03, 1.4D+00, 6.1D-03, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.645321D-02 + MO Center= 1.9D-02, 1.4D+00, 2.5D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.782639 6 Li s 73 -23.449175 5 Li s - 131 -23.419804 7 Li s 14 21.966352 1 Li s - 75 4.634154 5 Li py 133 4.587598 7 Li py - 104 3.163849 6 Li py 134 3.117064 7 Li pz - 74 3.040388 5 Li px 16 3.024835 1 Li py + 73 -25.814385 5 Li s 131 -25.815986 7 Li s + 102 25.589067 6 Li s 14 24.998432 1 Li s + 75 4.934430 5 Li py 133 4.900154 7 Li py + 104 3.524573 6 Li py 16 3.442180 1 Li py + 134 3.356686 7 Li pz 74 3.283110 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.130731D-02 - MO Center= 1.9D-03, 3.1D-01, 3.3D-03, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.114714D-02 + MO Center= -4.1D-03, 3.4D-01, -3.0D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.327858 1 Li s 102 -102.101455 6 Li s - 15 12.706032 1 Li px 17 12.565544 1 Li pz - 103 12.469505 6 Li px 105 12.263128 6 Li pz - 104 -6.901264 6 Li py 16 6.126003 1 Li py - 74 3.388969 5 Li px 132 3.362083 7 Li px + 14 103.703404 1 Li s 102 -103.735707 6 Li s + 15 12.835602 1 Li px 17 12.658593 1 Li pz + 103 12.611626 6 Li px 105 12.373784 6 Li pz + 104 -7.005761 6 Li py 16 6.083433 1 Li py + 74 3.436121 5 Li px 132 3.440361 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.739485D-02 - MO Center= -3.1D-01, -1.5D+00, 2.2D-01, r^2= 7.0D+01 + Vector 31 Occ=0.000000D+00 E=-1.774217D-02 + MO Center= -2.9D-02, -3.2D+00, -6.4D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 48.600085 5 Li s 131 -32.388251 7 Li s - 75 -8.598437 5 Li py 14 -8.197039 1 Li s - 102 -8.234159 6 Li s 133 6.250514 7 Li py - 15 -5.716967 1 Li px 105 5.661366 6 Li pz - 74 -4.598774 5 Li px 76 4.289967 5 Li pz + 102 42.494815 6 Li s 131 -41.655327 7 Li s + 14 41.422418 1 Li s 73 -41.076284 5 Li s + 104 8.260078 6 Li py 16 7.873502 1 Li py + 133 5.786550 7 Li py 75 5.724628 5 Li py + 17 4.277999 1 Li pz 15 4.244888 1 Li px - Vector 32 Occ=0.000000D+00 E=-1.735603D-02 - MO Center= 2.6D-01, -3.2D+00, -3.0D-01, r^2= 6.5D+01 + Vector 32 Occ=0.000000D+00 E=-1.749647D-02 + MO Center= -4.4D-02, -1.2D+00, -2.8D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 48.830406 7 Li s 102 -42.667363 6 Li s - 14 -40.023187 1 Li s 73 32.763469 5 Li s - 104 -8.218617 6 Li py 16 -7.735292 1 Li py - 133 -7.264977 7 Li py 103 5.060756 6 Li px - 17 -5.026348 1 Li pz 134 -4.591799 7 Li pz + 73 45.116442 5 Li s 131 -44.673652 7 Li s + 75 -7.961126 5 Li py 133 7.857207 7 Li py + 17 5.254415 1 Li pz 105 5.255038 6 Li pz + 15 -5.207270 1 Li px 103 -5.114769 6 Li px + 134 4.539288 7 Li pz 74 -4.470848 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.191428D-02 - MO Center= -1.8D-02, 3.3D-01, -2.4D-02, r^2= 7.0D+01 + Vector 33 Occ=0.000000D+00 E=-1.185023D-02 + MO Center= -1.6D-02, 9.6D-02, -1.6D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.939418 5 Li s 131 -39.953925 7 Li s - 134 6.877053 7 Li pz 76 6.822107 5 Li pz - 74 -6.754527 5 Li px 132 -6.734617 7 Li px - 75 -3.639095 5 Li py 133 3.569884 7 Li py - 69 2.360670 5 Li s 127 -2.368841 7 Li s + 73 37.218436 5 Li s 131 -37.230283 7 Li s + 134 6.615210 7 Li pz 76 6.533157 5 Li pz + 74 -6.495046 5 Li px 132 -6.445050 7 Li px + 75 -3.176581 5 Li py 133 3.111746 7 Li py + 69 2.302905 5 Li s 127 -2.307432 7 Li s - Vector 34 Occ=0.000000D+00 E=-7.845215D-03 - MO Center= -1.0D-01, -5.0D-01, -1.0D-01, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-7.421178D-03 + MO Center= -9.8D-02, -4.3D-01, -1.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.352794 1 Li s 102 -12.041986 6 Li s - 150 -6.574588 8 H s 43 6.395161 3 H s - 10 -4.267035 1 Li s 98 3.667657 6 Li s - 16 2.374787 1 Li py 104 -2.036776 6 Li py - 15 1.700474 1 Li px 17 1.688918 1 Li pz + 14 15.990790 1 Li s 102 -13.701767 6 Li s + 150 -6.776320 8 H s 43 6.618857 3 H s + 10 -4.286647 1 Li s 98 3.617960 6 Li s + 16 2.249420 1 Li py 15 1.985166 1 Li px + 17 1.972862 1 Li pz 104 -1.958630 6 Li py - Vector 35 Occ=0.000000D+00 E=-5.125443D-03 - MO Center= 3.3D-02, 1.7D-01, 3.0D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.215867D-03 + MO Center= 1.0D-01, 8.8D-01, 8.4D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -3.712763 6 Li px 105 3.726055 6 Li pz - 15 3.643195 1 Li px 17 -3.652357 1 Li pz - 74 2.951552 5 Li px 132 -2.829973 7 Li px - 134 -2.829585 7 Li pz 76 2.706823 5 Li pz - 99 1.397835 6 Li px 101 -1.379599 6 Li pz + 14 21.401690 1 Li s 73 -21.194533 5 Li s + 102 21.144543 6 Li s 131 -21.193180 7 Li s + 98 -7.425644 6 Li s 10 -6.905155 1 Li s + 69 5.316392 5 Li s 127 5.253167 7 Li s + 104 4.012887 6 Li py 16 3.740098 1 Li py - Vector 36 Occ=0.000000D+00 E=-4.857979D-03 - MO Center= 8.0D-02, 6.3D-01, 8.1D-02, r^2= 5.3D+01 + Vector 36 Occ=0.000000D+00 E=-4.794197D-03 + MO Center= -2.3D-04, 2.0D-01, 1.8D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.992805 1 Li s 73 -20.485876 5 Li s - 131 -20.560617 7 Li s 102 20.161505 6 Li s - 98 -7.410084 6 Li s 10 -6.898904 1 Li s - 69 4.985047 5 Li s 127 4.933179 7 Li s - 33 4.000766 2 H s 53 3.982796 4 H s + 105 3.794500 6 Li pz 17 -3.745516 1 Li pz + 103 -3.762324 6 Li px 15 3.697382 1 Li px + 74 2.942664 5 Li px 132 -2.878492 7 Li px + 134 -2.861080 7 Li pz 76 2.802199 5 Li pz + 101 -1.407630 6 Li pz 99 1.400208 6 Li px - Vector 37 Occ=0.000000D+00 E=-3.609603D-03 - MO Center= 3.0D-02, 2.0D+00, 5.0D-02, r^2= 3.5D+01 + Vector 37 Occ=0.000000D+00 E=-3.567135D-03 + MO Center= 4.3D-02, 2.0D+00, 6.9D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.683582 5 Li s 127 -7.706283 7 Li s - 53 -4.045330 4 H s 33 4.016199 2 H s - 71 -2.865722 5 Li py 129 2.845502 7 Li py - 131 2.633874 7 Li s 73 -2.526310 5 Li s - 130 2.306549 7 Li pz 70 -2.249495 5 Li px + 127 -7.836909 7 Li s 69 7.792012 5 Li s + 53 -4.066259 4 H s 33 4.019351 2 H s + 71 -2.912453 5 Li py 129 2.895181 7 Li py + 130 2.338092 7 Li pz 131 2.295264 7 Li s + 70 -2.275319 5 Li px 72 2.156083 5 Li pz - Vector 38 Occ=0.000000D+00 E=-1.121794D-03 - MO Center= -2.9D-02, -1.7D-01, -2.5D-02, r^2= 4.4D+01 + Vector 38 Occ=0.000000D+00 E=-9.701328D-04 + MO Center= -1.3D-02, -3.4D-01, -7.7D-03, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.637077 5 Li s 127 4.653667 7 Li s - 33 -3.782497 2 H s 53 -3.774318 4 H s - 43 -2.080600 3 H s 150 -2.016659 8 H s - 130 -1.597153 7 Li pz 70 -1.559945 5 Li px - 72 1.559429 5 Li pz 128 1.543601 7 Li px + 127 -4.333189 7 Li s 69 -4.311420 5 Li s + 33 4.091050 2 H s 53 4.080169 4 H s + 43 2.044671 3 H s 150 2.017372 8 H s + 11 -1.479426 1 Li px 130 1.484128 7 Li pz + 99 1.469190 6 Li px 13 -1.457196 1 Li pz - Vector 39 Occ=0.000000D+00 E= 6.877571D-04 - MO Center= -6.7D-03, -3.4D-01, -8.5D-03, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 8.796841D-04 + MO Center= -1.0D-02, -3.6D-01, -9.6D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.666873 1 Li s 102 -12.402601 6 Li s - 16 -4.108826 1 Li py 103 3.937429 6 Li px - 104 3.888453 6 Li py 105 3.893020 6 Li pz - 15 3.818865 1 Li px 17 3.734695 1 Li pz - 98 2.277602 6 Li s 10 -2.109847 1 Li s + 14 12.448813 1 Li s 102 -12.401983 6 Li s + 16 -4.248808 1 Li py 103 3.959597 6 Li px + 104 3.966896 6 Li py 105 3.924933 6 Li pz + 15 3.830077 1 Li px 17 3.742406 1 Li pz + 74 -2.014162 5 Li px 132 -2.015319 7 Li px - Vector 40 Occ=0.000000D+00 E= 1.384280D-02 - MO Center= 2.3D-02, -1.7D-01, 2.1D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.404448D-02 + MO Center= 1.3D-02, -1.3D-01, 1.2D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.734278 1 Li s 102 -95.745387 6 Li s - 10 17.229994 1 Li s 98 -16.399143 6 Li s - 15 11.960773 1 Li px 17 11.798432 1 Li pz - 103 11.386007 6 Li px 105 11.157787 6 Li pz - 104 -7.391217 6 Li py 16 7.020199 1 Li py + 14 100.384731 1 Li s 102 -98.616348 6 Li s + 10 17.551363 1 Li s 98 -17.013182 6 Li s + 15 12.086756 1 Li px 17 11.932709 1 Li pz + 103 11.640002 6 Li px 105 11.421203 6 Li pz + 104 -7.641774 6 Li py 16 7.005428 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.505674D-02 - MO Center= -4.0D-02, -2.0D+00, -5.0D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.511280D-02 + MO Center= -4.1D-02, -2.1D+00, -5.0D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 31.383432 6 Li s 73 -22.155348 5 Li s - 131 -22.172494 7 Li s 14 13.977401 1 Li s - 69 -6.794004 5 Li s 127 -6.799687 7 Li s - 98 6.161193 6 Li s 75 3.998689 5 Li py - 104 3.970556 6 Li py 133 3.976491 7 Li py + 102 27.402495 6 Li s 73 -21.646132 5 Li s + 131 -21.659487 7 Li s 14 16.929498 1 Li s + 69 -6.929027 5 Li s 127 -6.931512 7 Li s + 98 5.628573 6 Li s 75 3.869330 5 Li py + 133 3.851842 7 Li py 10 3.731758 1 Li s - Vector 42 Occ=0.000000D+00 E= 2.542764D-02 - MO Center= 4.2D-03, -3.9D-01, 2.8D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.522974D-02 + MO Center= 4.5D-03, -4.0D-01, 2.7D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.978618 6 Li pz 13 -0.970031 1 Li pz - 99 -0.961258 6 Li px 11 0.955539 1 Li px - 105 -0.911939 6 Li pz 17 0.896245 1 Li pz - 103 0.896811 6 Li px 15 -0.875541 1 Li px - 128 0.719778 7 Li px 72 -0.711191 5 Li pz + 101 0.986473 6 Li pz 13 -0.975307 1 Li pz + 99 -0.970436 6 Li px 11 0.960311 1 Li px + 105 -0.929441 6 Li pz 17 0.919809 1 Li pz + 103 0.916339 6 Li px 15 -0.906967 1 Li px + 128 0.710611 7 Li px 72 -0.698548 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.340591D-02 - MO Center= 1.2D-02, 1.2D+00, 1.6D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.310445D-02 + MO Center= 1.4D-02, 1.2D+00, 1.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.760054 5 Li s 131 -17.377478 7 Li s - 127 4.121424 7 Li s 33 -3.941873 2 H s - 69 -3.951820 5 Li s 53 3.877472 4 H s - 76 3.392905 5 Li pz 74 -3.329461 5 Li px - 134 3.343467 7 Li pz 132 -3.310891 7 Li px + 73 17.872082 5 Li s 131 -17.652460 7 Li s + 127 4.052764 7 Li s 33 -3.966912 2 H s + 69 -3.961458 5 Li s 53 3.929871 4 H s + 76 3.411691 5 Li pz 134 3.378102 7 Li pz + 74 -3.343858 5 Li px 132 -3.336375 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.381721D-02 - MO Center= 1.4D-02, 7.7D-01, 1.8D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.368828D-02 + MO Center= 1.3D-02, 8.3D-01, 1.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.584193 1 Li s 102 19.468740 6 Li s - 131 -19.487573 7 Li s 73 -19.130607 5 Li s - 69 -7.978035 5 Li s 127 -7.894076 7 Li s - 98 5.063543 6 Li s 10 4.891760 1 Li s - 104 3.477346 6 Li py 16 3.397391 1 Li py + 14 19.173805 1 Li s 102 18.963380 6 Li s + 131 -18.973207 7 Li s 73 -18.748631 5 Li s + 69 -7.775137 5 Li s 127 -7.724655 7 Li s + 98 4.943650 6 Li s 10 4.870660 1 Li s + 104 3.367372 6 Li py 16 3.291992 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.771927D-02 - MO Center= -1.2D-02, -1.1D+00, -1.7D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.764635D-02 + MO Center= -1.7D-02, -1.1D+00, -2.2D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 37.143580 1 Li s 102 -36.953572 6 Li s - 10 8.782447 1 Li s 98 -8.808876 6 Li s - 15 4.113941 1 Li px 17 4.045975 1 Li pz - 103 4.015034 6 Li px 105 3.930616 6 Li pz - 11 3.111845 1 Li px 13 3.072362 1 Li pz + 14 37.891055 1 Li s 102 -37.768622 6 Li s + 10 9.114778 1 Li s 98 -9.120024 6 Li s + 15 4.161811 1 Li px 17 4.110588 1 Li pz + 103 4.071446 6 Li px 105 4.004103 6 Li pz + 11 3.188801 1 Li px 13 3.151084 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.365919D-02 - MO Center= 1.1D-02, 2.2D-01, 9.9D-03, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.322216D-02 + MO Center= 1.6D-02, 2.3D-01, 1.8D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.205243 5 Li s 131 -28.237817 7 Li s - 33 -6.146735 2 H s 53 6.156776 4 H s - 75 -4.194748 5 Li py 133 4.164926 7 Li py - 134 3.301747 7 Li pz 74 -3.223036 5 Li px - 76 3.120276 5 Li pz 132 -3.089538 7 Li px + 73 28.355777 5 Li s 131 -28.380352 7 Li s + 33 -6.034167 2 H s 53 6.045227 4 H s + 75 -4.224789 5 Li py 133 4.193036 7 Li py + 134 3.280002 7 Li pz 74 -3.210281 5 Li px + 76 3.091464 5 Li pz 132 -3.066806 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.601117D-02 - MO Center= 1.5D-02, 9.0D-01, 2.2D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.585356D-02 + MO Center= 6.6D-03, 8.4D-01, 2.8D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.431069 7 Li s 73 -4.406173 5 Li s - 14 4.321117 1 Li s 102 3.922893 6 Li s - 43 3.837002 3 H s 150 3.668026 8 H s - 98 -2.334847 6 Li s 10 -2.245520 1 Li s - 129 -1.982074 7 Li py 71 -1.971824 5 Li py + 131 -5.019375 7 Li s 73 -4.924807 5 Li s + 14 4.809960 1 Li s 102 4.502398 6 Li s + 43 3.718978 3 H s 150 3.567012 8 H s + 98 -2.531730 6 Li s 10 -2.463811 1 Li s + 129 -1.954354 7 Li py 71 -1.942447 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.363133D-02 - MO Center= 8.8D-03, 2.8D-01, 1.0D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.369752D-02 + MO Center= 1.2D-02, 3.0D-01, 1.4D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.914640 5 Li s 127 10.914714 7 Li s - 102 -7.501066 6 Li s 14 -6.214404 1 Li s - 73 5.545461 5 Li s 131 5.546531 7 Li s - 43 -3.508196 3 H s 150 -3.394656 8 H s - 33 -2.652130 2 H s 53 -2.651023 4 H s + 69 11.362128 5 Li s 127 11.366815 7 Li s + 102 -7.452133 6 Li s 14 -6.549605 1 Li s + 73 5.693956 5 Li s 131 5.680049 7 Li s + 43 -3.743127 3 H s 150 -3.631799 8 H s + 33 -2.712020 2 H s 53 -2.707644 4 H s - Vector 49 Occ=0.000000D+00 E= 6.668224D-02 - MO Center= -1.4D-01, -2.0D+00, -1.5D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.700571D-02 + MO Center= -8.0D-02, -1.9D+00, -8.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.924063 5 Li s 131 -9.948844 7 Li s - 69 -8.038038 5 Li s 127 8.033836 7 Li s - 33 3.286157 2 H s 53 -3.269430 4 H s - 13 -2.564098 1 Li pz 11 2.516501 1 Li px - 101 -2.368544 6 Li pz 99 2.326569 6 Li px + 73 10.301681 5 Li s 131 -10.305066 7 Li s + 69 -8.225555 5 Li s 127 8.230781 7 Li s + 33 3.351824 2 H s 53 -3.358423 4 H s + 13 -2.542518 1 Li pz 11 2.504837 1 Li px + 101 -2.457556 6 Li pz 99 2.420571 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.058962D-02 - MO Center= 1.1D-01, -1.6D-01, 7.4D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.089228D-02 + MO Center= 1.1D-01, -2.4D-01, -1.5D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -2.343348 6 Li pz 101 2.268459 6 Li pz - 103 2.247101 6 Li px 99 -2.167428 6 Li px - 15 -2.110252 1 Li px 17 2.078840 1 Li pz - 11 2.001177 1 Li px 13 -1.955756 1 Li pz - 76 -1.703811 5 Li pz 132 1.704036 7 Li px + 14 30.605505 1 Li s 102 -30.475675 6 Li s + 10 -22.215638 1 Li s 98 22.206303 6 Li s + 11 -3.925095 1 Li px 101 -3.767799 6 Li pz + 13 -3.552273 1 Li pz 100 3.526668 6 Li py + 15 3.483726 1 Li px 99 -3.496753 6 Li px - Vector 51 Occ=0.000000D+00 E= 7.078040D-02 - MO Center= -4.0D-02, -2.2D-01, -9.3D-03, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.095271D-02 + MO Center= -9.5D-02, -1.5D-01, 1.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.243412 1 Li s 102 -29.881706 6 Li s - 10 -21.672100 1 Li s 98 21.500547 6 Li s - 11 -3.617101 1 Li px 13 -3.614960 1 Li pz - 99 -3.565655 6 Li px 100 3.501056 6 Li py - 101 -3.446787 6 Li pz 12 -3.328197 1 Li py + 103 -2.505397 6 Li px 14 -2.471279 1 Li s + 17 -2.459450 1 Li pz 99 2.447745 6 Li px + 102 2.453836 6 Li s 13 2.383257 1 Li pz + 105 2.030173 6 Li pz 101 -1.903571 6 Li pz + 15 1.890568 1 Li px 132 -1.813165 7 Li px - Vector 52 Occ=0.000000D+00 E= 7.711230D-02 - MO Center= 4.1D-03, -1.0D+00, -1.6D-03, r^2= 2.0D+01 + Vector 52 Occ=0.000000D+00 E= 7.718897D-02 + MO Center= -8.2D-03, -1.0D+00, -1.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.057949 6 Li s 73 -11.372563 5 Li s - 131 -11.394644 7 Li s 14 11.020338 1 Li s - 69 7.028153 5 Li s 127 7.044010 7 Li s - 33 -6.959494 2 H s 53 -6.965073 4 H s - 98 -4.251965 6 Li s 10 -3.172878 1 Li s + 102 11.309668 6 Li s 73 -10.881969 5 Li s + 131 -10.875183 7 Li s 14 10.735563 1 Li s + 33 -7.164877 2 H s 53 -7.164244 4 H s + 69 7.139924 5 Li s 127 7.138872 7 Li s + 98 -3.999448 6 Li s 10 -3.324096 1 Li s - Vector 53 Occ=0.000000D+00 E= 7.891311D-02 - MO Center= -1.0D-02, -1.8D-01, -1.8D-02, r^2= 3.0D+01 + Vector 53 Occ=0.000000D+00 E= 7.830664D-02 + MO Center= -1.4D-02, -1.5D-01, -1.3D-02, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -19.984903 6 Li s 73 19.342502 5 Li s - 131 19.218208 7 Li s 14 -18.705872 1 Li s - 98 18.136766 6 Li s 69 -17.953591 5 Li s - 127 -17.924533 7 Li s 10 17.010208 1 Li s - 43 7.174190 3 H s 150 7.009967 8 H s + 102 20.282273 6 Li s 131 -20.039760 7 Li s + 14 19.913679 1 Li s 73 -19.995557 5 Li s + 69 18.049970 5 Li s 127 18.067884 7 Li s + 98 -17.803309 6 Li s 10 -17.420522 1 Li s + 43 -7.284586 3 H s 150 -7.015404 8 H s - Vector 54 Occ=0.000000D+00 E= 8.048550D-02 - MO Center= -1.3D-02, -1.1D+00, -1.9D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.095449D-02 + MO Center= -1.6D-02, -1.1D+00, -2.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.537075 1 Li s 102 -14.724558 6 Li s - 10 -10.022160 1 Li s 98 8.356351 6 Li s - 43 -3.265696 3 H s 15 3.072900 1 Li px - 17 3.002742 1 Li pz 103 2.972405 6 Li px - 105 2.919191 6 Li pz 11 -2.902999 1 Li px + 14 15.512138 1 Li s 102 -14.499195 6 Li s + 10 -9.228630 1 Li s 98 8.349246 6 Li s + 15 2.977358 1 Li px 103 2.945130 6 Li px + 17 2.928067 1 Li pz 105 2.916621 6 Li pz + 43 -2.896643 3 H s 11 -2.812082 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.194563D-02 - MO Center= -1.9D-03, -7.6D-02, 4.5D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.214078D-02 + MO Center= 1.3D-04, -1.1D-01, -3.2D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -16.348235 7 Li s 73 16.226697 5 Li s - 33 2.945702 2 H s 53 -2.910968 4 H s - 134 2.666080 7 Li pz 74 -2.616573 5 Li px - 76 2.574146 5 Li pz 132 -2.564300 7 Li px - 127 1.640553 7 Li s 69 -1.513236 5 Li s + 73 16.519952 5 Li s 131 -16.478257 7 Li s + 53 -2.757225 4 H s 33 2.734750 2 H s + 134 2.695560 7 Li pz 74 -2.645638 5 Li px + 76 2.644906 5 Li pz 132 -2.595723 7 Li px + 69 -1.584923 5 Li s 127 1.533120 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.766498D-02 - MO Center= 5.4D-03, 7.9D-01, 1.0D-02, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.770480D-02 + MO Center= 9.1D-03, 8.0D-01, 1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.245427 5 Li s 131 -14.270648 7 Li s - 69 -8.005629 5 Li s 127 8.015760 7 Li s - 33 -4.728323 2 H s 53 4.739572 4 H s - 71 2.526616 5 Li py 129 -2.511104 7 Li py - 134 2.174498 7 Li pz 74 -2.123975 5 Li px + 73 14.116190 5 Li s 131 -14.127107 7 Li s + 69 -8.038104 5 Li s 127 8.067289 7 Li s + 33 -4.800855 2 H s 53 4.805474 4 H s + 71 2.575208 5 Li py 129 -2.562701 7 Li py + 134 2.130946 7 Li pz 75 -2.112528 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.017328D-01 - MO Center= 1.9D-03, 1.0D+00, 6.4D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.017990D-01 + MO Center= 2.2D-03, 1.0D+00, 8.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.834753 3 H s 150 -9.493631 8 H s - 14 8.900083 1 Li s 102 -8.560976 6 Li s - 149 2.549294 8 H s 42 -2.476795 3 H s - 98 2.239056 6 Li s 10 -1.664393 1 Li s - 15 1.539205 1 Li px 17 1.520750 1 Li pz + 43 9.995148 3 H s 150 -9.679743 8 H s + 14 9.416386 1 Li s 102 -9.209521 6 Li s + 149 2.584088 8 H s 42 -2.525381 3 H s + 98 2.209299 6 Li s 10 -1.718926 1 Li s + 15 1.580319 1 Li px 17 1.551548 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.102009D-01 - MO Center= 2.4D-02, -1.6D-01, 2.5D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.104926D-01 + MO Center= 2.5D-02, -1.2D-01, 2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.417399 5 Li s 127 10.426770 7 Li s - 14 -9.059759 1 Li s 102 -8.513460 6 Li s - 73 8.430884 5 Li s 131 8.426299 7 Li s - 33 -6.050928 2 H s 53 -6.044801 4 H s - 150 -4.835570 8 H s 43 -4.724082 3 H s + 69 10.665456 5 Li s 127 10.666073 7 Li s + 14 -8.695935 1 Li s 102 -8.444666 6 Li s + 73 8.207904 5 Li s 131 8.212889 7 Li s + 33 -6.130399 2 H s 53 -6.132532 4 H s + 150 -4.971694 8 H s 43 -4.823313 3 H s - Vector 59 Occ=0.000000D+00 E= 1.302323D-01 - MO Center= -1.9D-02, -3.9D-01, -2.0D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.307143D-01 + MO Center= -1.6D-02, -3.8D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -46.525169 6 Li s 14 46.136173 1 Li s - 10 10.014677 1 Li s 98 -9.946321 6 Li s - 15 5.404658 1 Li px 17 5.331935 1 Li pz - 103 5.328499 6 Li px 105 5.220315 6 Li pz - 104 -3.762186 6 Li py 6 -3.527858 1 Li s + 102 -47.564127 6 Li s 14 47.292109 1 Li s + 10 10.262695 1 Li s 98 -10.224994 6 Li s + 15 5.505035 1 Li px 17 5.436067 1 Li pz + 103 5.411588 6 Li px 105 5.308680 6 Li pz + 104 -3.825802 6 Li py 6 -3.673719 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.459290D-01 - MO Center= 6.9D-03, -4.8D-03, 7.2D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.465113D-01 + MO Center= 4.1D-03, 2.4D-02, 5.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.944167 1 Li s 73 -4.814280 5 Li s - 131 -4.800968 7 Li s 102 4.725186 6 Li s - 65 2.540716 5 Li s 123 2.540421 7 Li s - 96 -2.399097 6 Li py 8 -2.313497 1 Li py - 126 -2.268071 7 Li pz 68 2.241771 5 Li pz + 14 5.209873 1 Li s 73 -4.934075 5 Li s + 131 -4.943161 7 Li s 102 4.705682 6 Li s + 65 2.726260 5 Li s 123 2.730525 7 Li s + 96 -2.474467 6 Li py 8 -2.413736 1 Li py + 126 -2.405389 7 Li pz 66 -2.360254 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.797351D-01 - MO Center= -4.0D-03, -6.6D-01, -7.5D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.803043D-01 + MO Center= -7.9D-03, -7.0D-01, -1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.443244 6 Li s 73 -8.567994 5 Li s - 131 -8.575839 7 Li s 14 8.258646 1 Li s - 69 -5.395218 5 Li s 127 -5.393621 7 Li s - 98 4.169591 6 Li s 10 3.854099 1 Li s - 100 2.445514 6 Li py 12 2.317055 1 Li py + 102 9.187755 6 Li s 14 8.712060 1 Li s + 73 -8.656864 5 Li s 131 -8.669745 7 Li s + 69 -5.656097 5 Li s 127 -5.657879 7 Li s + 98 4.283785 6 Li s 10 4.114890 1 Li s + 100 2.505336 6 Li py 12 2.397641 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.917242D-01 - MO Center= 8.0D-03, 5.1D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.920942D-01 + MO Center= 9.5D-03, 5.3D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.840683 5 Li dxy 145 -0.832149 7 Li dyz - 142 -0.817821 7 Li dxy 87 0.800482 5 Li dyz - 88 0.393886 5 Li dzz 141 -0.390191 7 Li dxx - 83 -0.357166 5 Li dxx 146 0.353548 7 Li dzz - 97 -0.298385 6 Li pz 95 0.295033 6 Li px + 84 0.842940 5 Li dxy 145 -0.832454 7 Li dyz + 142 -0.820116 7 Li dxy 87 0.802761 5 Li dyz + 88 0.407791 5 Li dzz 141 -0.404102 7 Li dxx + 83 -0.369522 5 Li dxx 146 0.365628 7 Li dzz + 97 -0.294507 6 Li pz 9 0.290327 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.101835D-01 - MO Center= -2.7D-02, -6.5D-01, -3.0D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.115229D-01 + MO Center= -2.6D-02, -6.3D-01, -2.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.086625 6 Li s 14 4.035434 1 Li s - 42 2.648853 3 H s 149 -2.626077 8 H s - 98 2.481530 6 Li s 10 -2.204846 1 Li s - 43 1.087713 3 H s 150 -1.077471 8 H s - 26 -0.800418 1 Li dxz 114 0.800845 6 Li dxz + 102 -4.660154 6 Li s 14 4.622664 1 Li s + 42 2.733000 3 H s 149 -2.707867 8 H s + 98 2.449595 6 Li s 10 -2.218830 1 Li s + 43 1.088271 3 H s 150 -1.083243 8 H s + 26 -0.844331 1 Li dxz 114 0.846305 6 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.128556D-01 - MO Center= -1.8D-03, 3.4D-01, -1.5D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.130037D-01 + MO Center= 2.2D-03, 3.4D-01, 3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.335921 5 Li s 131 -4.340921 7 Li s - 33 -3.765622 2 H s 53 3.778670 4 H s - 65 -0.898687 5 Li s 123 0.897384 7 Li s - 67 0.875410 5 Li py 86 -0.874120 5 Li dyy - 144 0.877573 7 Li dyy 125 -0.868422 7 Li py + 73 4.663110 5 Li s 131 -4.668528 7 Li s + 33 -3.936632 2 H s 53 3.938753 4 H s + 65 -0.984562 5 Li s 123 0.983257 7 Li s + 67 0.957715 5 Li py 125 -0.958369 7 Li py + 144 0.900904 7 Li dyy 32 -0.892527 2 H s - Vector 65 Occ=0.000000D+00 E= 2.186235D-01 - MO Center= -1.5D-02, -3.8D-01, -1.7D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.186024D-01 + MO Center= -1.3D-02, -4.0D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.647079 1 Li dyz 25 -0.633605 1 Li dxy - 9 -0.604956 1 Li pz 7 0.591167 1 Li px - 97 0.574097 6 Li pz 116 -0.567459 6 Li dyz - 113 0.564338 6 Li dxy 95 -0.561421 6 Li px - 83 -0.495633 5 Li dxx 88 0.495398 5 Li dzz + 28 0.644598 1 Li dyz 25 -0.629338 1 Li dxy + 9 -0.619560 1 Li pz 7 0.614147 1 Li px + 97 0.604708 6 Li pz 95 -0.594814 6 Li px + 116 -0.583010 6 Li dyz 113 0.577686 6 Li dxy + 83 -0.486498 5 Li dxx 146 0.486011 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.336352D-01 - MO Center= 3.9D-03, -5.0D-01, 2.2D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.343755D-01 + MO Center= 5.7D-04, -4.9D-01, -2.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.540543 5 Li s 131 -7.549137 7 Li s - 33 -5.397364 2 H s 53 5.398553 4 H s - 32 -2.067497 2 H s 52 2.062396 4 H s - 69 -1.865631 5 Li s 127 1.864289 7 Li s - 65 -1.649279 5 Li s 123 1.651912 7 Li s + 73 7.451589 5 Li s 131 -7.458257 7 Li s + 33 -5.212560 2 H s 53 5.223385 4 H s + 52 2.084407 4 H s 32 -2.070321 2 H s + 69 -1.781032 5 Li s 127 1.788179 7 Li s + 65 -1.653536 5 Li s 123 1.651035 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.462880D-01 - MO Center= 2.0D-02, -3.6D-01, 1.8D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.457062D-01 + MO Center= 2.1D-02, -3.2D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.600544 6 Li s 10 6.510538 1 Li s - 32 -5.929104 2 H s 52 -5.932997 4 H s - 69 -4.992393 5 Li s 127 -4.991475 7 Li s - 33 -3.142513 2 H s 53 -3.152155 4 H s - 125 -2.450101 7 Li py 67 -2.432359 5 Li py + 10 6.439079 1 Li s 98 6.445480 6 Li s + 32 -5.879219 2 H s 52 -5.872499 4 H s + 69 -4.908499 5 Li s 127 -4.898840 7 Li s + 33 -2.964815 2 H s 53 -2.959715 4 H s + 125 -2.689489 7 Li py 67 -2.675343 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.575993D-01 - MO Center= -3.7D-04, -4.8D-02, -2.2D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.558966D-01 + MO Center= -6.6D-03, -6.8D-02, -5.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.550662 5 Li s 102 8.527036 6 Li s - 131 -8.545816 7 Li s 14 8.467303 1 Li s - 65 3.621034 5 Li s 123 3.620403 7 Li s - 126 -2.928001 7 Li pz 66 -2.871175 5 Li px - 68 2.872381 5 Li pz 124 2.835169 7 Li px + 14 8.977205 1 Li s 73 -8.890344 5 Li s + 131 -8.915337 7 Li s 102 8.711864 6 Li s + 65 3.889701 5 Li s 123 3.898161 7 Li s + 69 3.747385 5 Li s 127 3.753514 7 Li s + 126 -3.312610 7 Li pz 66 -3.246854 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.684685D-01 - MO Center= -3.6D-02, -9.1D-01, -4.0D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.683682D-01 + MO Center= -1.9D-02, -9.3D-01, -2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 31.123396 1 Li s 102 -31.153116 6 Li s - 6 -7.732506 1 Li s 94 7.711321 6 Li s - 7 -6.070509 1 Li px 9 -5.985449 1 Li pz - 95 -5.999805 6 Li px 97 -5.896106 6 Li pz - 15 3.436623 1 Li px 17 3.392090 1 Li pz + 14 31.951411 1 Li s 102 -32.009246 6 Li s + 6 -7.956381 1 Li s 94 7.959004 6 Li s + 7 -6.165426 1 Li px 9 -6.076416 1 Li pz + 95 -6.104555 6 Li px 97 -5.993672 6 Li pz + 15 3.510146 1 Li px 17 3.466001 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.714110D-01 - MO Center= 9.2D-03, 9.0D-02, 8.5D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.722100D-01 + MO Center= -5.4D-03, 9.4D-02, -4.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.971249 5 Li s 127 6.966447 7 Li s - 10 -3.174682 1 Li s 98 -2.932704 6 Li s - 33 -2.524903 2 H s 53 -2.527638 4 H s - 43 -2.505311 3 H s 102 -2.424465 6 Li s - 150 -2.408865 8 H s 32 -1.627731 2 H s + 69 6.910381 5 Li s 127 6.911526 7 Li s + 10 -2.987031 1 Li s 98 -2.859788 6 Li s + 33 -2.649076 2 H s 53 -2.650040 4 H s + 43 -2.487204 3 H s 150 -2.382118 8 H s + 102 -1.797185 6 Li s 32 -1.739589 2 H s - Vector 71 Occ=0.000000D+00 E= 2.811390D-01 - MO Center= -9.0D-04, 7.9D-01, 5.0D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.798806D-01 + MO Center= 8.7D-03, 8.0D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.837613 5 Li s 131 -5.851668 7 Li s - 69 4.003718 5 Li s 127 -4.015097 7 Li s - 33 -2.022079 2 H s 53 2.025129 4 H s - 72 1.697783 5 Li pz 128 -1.677965 7 Li px - 130 1.625177 7 Li pz 70 -1.595128 5 Li px + 73 6.157871 5 Li s 131 -6.173605 7 Li s + 69 4.070541 5 Li s 127 -4.074135 7 Li s + 33 -1.988381 2 H s 53 1.982428 4 H s + 72 1.699834 5 Li pz 128 -1.675157 7 Li px + 130 1.675865 7 Li pz 70 -1.645329 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.844769D-01 - MO Center= 1.1D-02, -6.3D-01, 7.1D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.845228D-01 + MO Center= -3.4D-03, -6.4D-01, -6.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.040651 6 Li dxx 117 -1.040348 6 Li dzz - 24 1.034224 1 Li dxx 29 -1.032934 1 Li dzz - 73 0.629302 5 Li s 131 -0.620164 7 Li s - 70 -0.557835 5 Li px 130 0.548391 7 Li pz - 69 0.420704 5 Li s 127 -0.397135 7 Li s + 24 1.044987 1 Li dxx 117 -1.049784 6 Li dzz + 29 -1.043657 1 Li dzz 112 1.047855 6 Li dxx + 70 -0.457037 5 Li px 130 0.455458 7 Li pz + 141 0.361280 7 Li dxx 88 -0.357110 5 Li dzz + 9 -0.351794 1 Li pz 7 0.345256 1 Li px - Vector 73 Occ=0.000000D+00 E= 3.018352D-01 - MO Center= -8.7D-03, 4.6D-01, -6.9D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.007577D-01 + MO Center= -5.5D-03, 3.7D-01, -2.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.315652 1 Li s 73 -7.375439 5 Li s - 131 -7.365659 7 Li s 102 6.034386 6 Li s - 65 4.335155 5 Li s 123 4.333187 7 Li s - 96 -3.632518 6 Li py 8 -3.568632 1 Li py - 126 -3.365468 7 Li pz 66 -3.301838 5 Li px + 14 7.663947 1 Li s 73 -7.213814 5 Li s + 131 -7.227234 7 Li s 102 6.390620 6 Li s + 65 4.306587 5 Li s 123 4.312044 7 Li s + 96 -3.646475 6 Li py 8 -3.587991 1 Li py + 126 -3.362095 7 Li pz 66 -3.293971 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.116887D-01 - MO Center= 2.6D-02, 1.3D-01, 2.6D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.120167D-01 + MO Center= 2.0D-02, 1.5D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.879860 6 Li s 14 17.919043 1 Li s - 94 3.762857 6 Li s 6 -3.469943 1 Li s - 95 -3.270845 6 Li px 97 -3.214894 6 Li pz - 7 -3.129840 1 Li px 9 -3.079769 1 Li pz - 114 2.351271 6 Li dxz 26 -2.318459 1 Li dxz + 102 -18.483230 6 Li s 14 17.863386 1 Li s + 94 3.693875 6 Li s 6 -3.469061 1 Li s + 95 -3.185917 6 Li px 97 -3.132186 6 Li pz + 7 -3.090140 1 Li px 9 -3.042795 1 Li pz + 26 -2.314293 1 Li dxz 114 2.309832 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.260583D-01 - MO Center= -2.5D-02, -2.2D-01, -2.6D-02, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.266614D-01 + MO Center= -2.1D-02, -2.1D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.837487 1 Li s 102 -13.889793 6 Li s - 98 7.576859 6 Li s 10 -7.402130 1 Li s - 149 -2.880468 8 H s 42 2.740782 3 H s - 6 -2.352450 1 Li s 7 -2.230424 1 Li px - 9 -2.207967 1 Li pz 95 -2.217071 6 Li px + 14 13.808713 1 Li s 102 -13.872924 6 Li s + 98 7.761078 6 Li s 10 -7.603982 1 Li s + 149 -2.924199 8 H s 42 2.797334 3 H s + 6 -2.343380 1 Li s 7 -2.207598 1 Li px + 94 2.188319 6 Li s 95 -2.194571 6 Li px - Vector 76 Occ=0.000000D+00 E= 3.334278D-01 - MO Center= -4.2D-05, -2.9D-01, -3.9D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.305239D-01 + MO Center= -1.1D-03, -1.8D-01, -3.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.760785 5 Li s 131 -10.735680 7 Li s - 97 -3.031670 6 Li pz 95 2.991827 6 Li px - 9 -2.958502 1 Li pz 7 2.928456 1 Li px - 32 2.544059 2 H s 52 -2.550993 4 H s - 126 -2.250196 7 Li pz 68 -2.220190 5 Li pz + 73 11.783101 5 Li s 131 -11.795874 7 Li s + 97 -3.075184 6 Li pz 9 -3.044266 1 Li pz + 95 3.019678 6 Li px 7 2.986504 1 Li px + 67 2.653123 5 Li py 125 -2.633506 7 Li py + 126 -2.462973 7 Li pz 66 2.419196 5 Li px - Vector 77 Occ=0.000000D+00 E= 3.385962D-01 - MO Center= 1.5D-02, 1.3D-01, 1.8D-02, r^2= 9.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.399681D-01 + MO Center= 1.9D-02, 2.5D-01, 1.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.017721 5 Li s 127 5.017310 7 Li s - 14 4.555787 1 Li s 43 -4.122887 3 H s - 131 -4.044115 7 Li s 73 -3.990273 5 Li s - 10 -3.915599 1 Li s 150 -3.895165 8 H s - 102 3.667284 6 Li s 98 -3.382133 6 Li s + 69 5.436121 5 Li s 127 5.456294 7 Li s + 43 -4.442495 3 H s 150 -4.219432 8 H s + 10 -4.048594 1 Li s 14 4.042416 1 Li s + 131 -3.596209 7 Li s 73 -3.566657 5 Li s + 98 -3.460984 6 Li s 102 3.296924 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.511559D-01 - MO Center= -4.4D-03, 9.5D-01, 1.5D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.505947D-01 + MO Center= 6.7D-03, 8.5D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.186921 5 Li s 131 -7.204248 7 Li s - 32 -5.761938 2 H s 52 5.765623 4 H s - 67 3.933115 5 Li py 125 -3.930604 7 Li py - 65 -3.772095 5 Li s 123 3.773568 7 Li s - 69 -2.437526 5 Li s 127 2.437501 7 Li s + 73 -6.139520 5 Li s 131 6.143986 7 Li s + 32 5.994221 2 H s 52 -5.991017 4 H s + 67 -3.809208 5 Li py 125 3.806723 7 Li py + 65 3.664164 5 Li s 123 -3.666264 7 Li s + 69 2.316826 5 Li s 127 -2.302515 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.654874D-01 - MO Center= -5.4D-02, -4.2D-01, -6.0D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.670352D-01 + MO Center= -3.9D-02, -4.3D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.576990 5 Li s 131 -7.612815 7 Li s - 69 -3.757429 5 Li s 127 3.749004 7 Li s - 65 -2.358540 5 Li s 123 2.357340 7 Li s - 68 -1.819463 5 Li pz 124 1.785303 7 Li px - 126 -1.736697 7 Li pz 66 1.705206 5 Li px + 73 7.676775 5 Li s 131 -7.581213 7 Li s + 69 -3.863255 5 Li s 127 3.868254 7 Li s + 65 -2.483404 5 Li s 123 2.490702 7 Li s + 68 -1.787447 5 Li pz 124 1.770961 7 Li px + 126 -1.737833 7 Li pz 66 1.704446 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.710339D-01 - MO Center= 9.6D-03, -3.7D-01, 7.1D-03, r^2= 1.4D+01 + Vector 80 Occ=0.000000D+00 E= 3.711367D-01 + MO Center= 8.3D-03, -1.9D-01, 2.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.298744 6 Li s 14 10.641883 1 Li s - 73 -10.599456 5 Li s 131 -10.605257 7 Li s - 42 3.416938 3 H s 67 -3.366729 5 Li py - 125 -3.375460 7 Li py 149 3.223865 8 H s - 98 -2.886336 6 Li s 33 2.658993 2 H s + 102 11.299273 6 Li s 14 11.010861 1 Li s + 73 -10.755106 5 Li s 131 -10.792581 7 Li s + 42 3.774098 3 H s 149 3.603021 8 H s + 67 -3.370722 5 Li py 125 -3.381595 7 Li py + 98 -2.663555 6 Li s 94 -2.476717 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.732052D-01 - MO Center= 4.9D-02, -6.1D-01, 4.7D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.731536D-01 + MO Center= 2.2D-02, -5.9D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.268627 6 Li pz 99 1.240552 6 Li px - 7 1.196895 1 Li px 9 -1.180182 1 Li pz - 13 1.144744 1 Li pz 11 -1.126789 1 Li px - 105 1.064111 6 Li pz 95 -1.039899 6 Li px - 97 1.021351 6 Li pz 103 -0.995752 6 Li px + 9 -1.338611 1 Li pz 7 1.299303 1 Li px + 101 -1.292123 6 Li pz 99 1.267960 6 Li px + 97 1.239147 6 Li pz 13 1.221217 1 Li pz + 11 -1.204931 1 Li px 95 -1.197387 6 Li px + 103 -1.038288 6 Li px 105 1.028721 6 Li pz - Vector 82 Occ=0.000000D+00 E= 3.742631D-01 - MO Center= 1.3D-02, 6.9D-01, 1.6D-02, r^2= 9.1D+00 + Vector 82 Occ=0.000000D+00 E= 3.749826D-01 + MO Center= 8.9D-03, 5.3D-01, 1.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.730595 2 H s 52 2.724724 4 H s - 102 2.178625 6 Li s 14 2.098792 1 Li s - 131 -2.071311 7 Li s 73 -2.054861 5 Li s - 33 -1.905782 2 H s 53 -1.906393 4 H s - 149 1.523865 8 H s 42 1.426918 3 H s + 32 3.134773 2 H s 52 3.121645 4 H s + 33 -2.570093 2 H s 53 -2.564541 4 H s + 69 1.205197 5 Li s 127 1.197062 7 Li s + 98 1.160323 6 Li s 150 -1.102350 8 H s + 102 -1.077736 6 Li s 43 -0.992240 3 H s - Vector 83 Occ=0.000000D+00 E= 3.876837D-01 - MO Center= -1.5D-02, -2.6D-01, -1.6D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.876845D-01 + MO Center= -1.7D-02, -3.8D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.614125 1 Li s 102 -12.467951 6 Li s - 15 2.014110 1 Li px 103 2.006999 6 Li px - 17 1.973599 1 Li pz 105 1.970777 6 Li pz - 12 1.780764 1 Li py 10 1.766548 1 Li s - 100 -1.729561 6 Li py 98 -1.615907 6 Li s + 14 12.730320 1 Li s 102 -12.596903 6 Li s + 15 2.059755 1 Li px 103 2.055120 6 Li px + 17 2.026686 1 Li pz 105 2.028903 6 Li pz + 8 -1.842465 1 Li py 12 1.814438 1 Li py + 96 1.812631 6 Li py 100 -1.762528 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.969757D-01 - MO Center= -1.0D-02, -4.6D-01, -1.4D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.973745D-01 + MO Center= -1.1D-02, -4.6D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.525729 2 H s 53 3.534877 4 H s - 6 2.381879 1 Li s 94 2.268472 6 Li s - 102 -2.122548 6 Li s 42 1.547663 3 H s - 69 -1.467374 5 Li s 127 -1.470291 7 Li s - 73 1.447014 5 Li s 131 1.444978 7 Li s + 33 3.616122 2 H s 53 3.620421 4 H s + 6 2.386734 1 Li s 94 2.290198 6 Li s + 102 -1.919996 6 Li s 42 1.575585 3 H s + 149 1.400300 8 H s 14 -1.372499 1 Li s + 69 -1.374059 5 Li s 127 -1.367616 7 Li s - Vector 85 Occ=0.000000D+00 E= 4.017781D-01 - MO Center= -1.7D-02, -1.1D+00, -2.1D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.023519D-01 + MO Center= -1.6D-02, -9.1D-01, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -10.053103 6 Li s 10 9.997013 1 Li s - 11 2.612078 1 Li px 13 2.574482 1 Li pz - 99 2.565663 6 Li px 8 2.527364 1 Li py - 101 2.526151 6 Li pz 96 -2.457680 6 Li py - 94 -2.282137 6 Li s 6 2.070128 1 Li s + 10 10.259543 1 Li s 98 -10.298747 6 Li s + 102 -3.664005 6 Li s 14 3.538856 1 Li s + 11 2.618915 1 Li px 13 2.577980 1 Li pz + 99 2.576912 6 Li px 101 2.530561 6 Li pz + 8 2.421603 1 Li py 96 -2.347034 6 Li py - Vector 86 Occ=0.000000D+00 E= 4.094090D-01 - MO Center= -1.5D-02, -2.1D-01, -1.3D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.098000D-01 + MO Center= -6.2D-03, -2.4D-01, -7.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.182414 2 H s 52 -6.191940 4 H s - 33 -2.283143 2 H s 9 -2.261779 1 Li pz - 53 2.270785 4 H s 7 2.232835 1 Li px - 97 -2.229075 6 Li pz 95 2.194275 6 Li px - 73 1.683209 5 Li s 131 -1.682211 7 Li s + 32 6.404974 2 H s 52 -6.418465 4 H s + 9 -2.310959 1 Li pz 7 2.275978 1 Li px + 97 -2.278740 6 Li pz 33 -2.253257 2 H s + 53 2.255386 4 H s 95 2.237241 6 Li px + 73 1.915260 5 Li s 131 -1.912854 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.213044D-01 - MO Center= 1.0D-02, 6.0D-01, 1.2D-02, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.207936D-01 + MO Center= 1.1D-02, 5.7D-01, 6.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.768985 5 Li px 124 -1.739925 7 Li px - 126 -1.742971 7 Li pz 68 1.716531 5 Li pz - 28 -1.248351 1 Li dyz 25 1.227041 1 Li dxy - 116 1.230709 6 Li dyz 113 -1.209328 6 Li dxy - 97 1.185488 6 Li pz 9 -1.169878 1 Li pz + 66 1.821126 5 Li px 124 -1.795220 7 Li px + 126 -1.785537 7 Li pz 68 1.770517 5 Li pz + 116 1.316706 6 Li dyz 28 -1.295295 1 Li dyz + 97 1.294033 6 Li pz 113 -1.296295 6 Li dxy + 25 1.275491 1 Li dxy 95 -1.272445 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.288916D-01 - MO Center= -1.7D-02, -3.8D-01, -1.4D-02, r^2= 8.8D+00 + Vector 88 Occ=0.000000D+00 E= 4.297660D-01 + MO Center= -6.3D-03, -3.1D-01, -1.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.625934 2 H s 52 -4.624901 4 H s - 73 -3.549019 5 Li s 131 3.531219 7 Li s - 33 3.357778 2 H s 53 -3.370103 4 H s - 67 -2.168264 5 Li py 125 2.169273 7 Li py - 86 1.724102 5 Li dyy 144 -1.725743 7 Li dyy + 32 4.617185 2 H s 52 -4.637111 4 H s + 33 3.362843 2 H s 53 -3.355181 4 H s + 131 3.329773 7 Li s 73 -3.291363 5 Li s + 67 -2.261134 5 Li py 125 2.242472 7 Li py + 86 1.810733 5 Li dyy 144 -1.782921 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.320160D-01 - MO Center= 7.2D-02, -2.4D-02, 6.9D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.327329D-01 + MO Center= 3.3D-01, 6.3D-02, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.102917 8 H s 42 -3.645280 3 H s - 14 3.568570 1 Li s 102 -3.051450 6 Li s - 98 -1.957311 6 Li s 66 -1.816190 5 Li px - 126 -1.796143 7 Li pz 124 -1.666117 7 Li px - 68 -1.645813 5 Li pz 150 -1.383912 8 H s + 69 5.646988 5 Li s 127 5.637679 7 Li s + 98 -4.562833 6 Li s 149 4.221779 8 H s + 14 3.942948 1 Li s 150 -3.471840 8 H s + 42 -2.761569 3 H s 10 -2.576238 1 Li s + 43 -2.046243 3 H s 66 -1.992272 5 Li px - Vector 90 Occ=0.000000D+00 E= 4.336086D-01 - MO Center= -5.1D-02, 4.0D-01, -4.9D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.331518D-01 + MO Center= -3.3D-01, 2.5D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.225609 5 Li s 127 11.226628 7 Li s - 10 -7.106685 1 Li s 98 -6.919081 6 Li s - 43 -5.624140 3 H s 150 -5.287130 8 H s - 130 -2.392770 7 Li pz 70 -2.346253 5 Li px - 72 2.256471 5 Li pz 128 2.220981 7 Li px + 69 9.780756 5 Li s 127 9.787136 7 Li s + 10 -6.709364 1 Li s 98 -5.507469 6 Li s + 43 -5.279422 3 H s 150 -4.261209 8 H s + 42 3.116288 3 H s 102 3.037635 6 Li s + 130 -2.333450 7 Li pz 70 -2.298751 5 Li px - Vector 91 Occ=0.000000D+00 E= 4.500391D-01 - MO Center= -3.1D-02, -6.6D-01, -3.5D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.525872D-01 + MO Center= -2.4D-02, -6.4D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.278726 1 Li pz 97 3.278640 6 Li pz - 7 3.215469 1 Li px 95 -3.215205 6 Li px - 116 2.133795 6 Li dyz 113 -2.088086 6 Li dxy - 25 2.064023 1 Li dxy 28 -2.071666 1 Li dyz - 84 -1.656316 5 Li dxy 142 1.656175 7 Li dxy + 9 -3.327934 1 Li pz 97 3.307871 6 Li pz + 7 3.284652 1 Li px 95 -3.263426 6 Li px + 116 2.172354 6 Li dyz 113 -2.118605 6 Li dxy + 28 -2.084700 1 Li dyz 25 2.059781 1 Li dxy + 142 1.678165 7 Li dxy 84 -1.658507 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.544192D-01 - MO Center= -1.6D-02, -2.1D-01, -1.7D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.551983D-01 + MO Center= -5.2D-03, -1.7D-01, -7.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.793590 3 H s 149 2.586095 8 H s - 10 -2.059712 1 Li s 69 2.056746 5 Li s - 127 2.056722 7 Li s 126 2.027310 7 Li pz - 68 -2.010417 5 Li pz 8 1.983986 1 Li py - 98 -1.978349 6 Li s 66 1.959258 5 Li px + 42 2.921305 3 H s 149 2.743828 8 H s + 69 2.248003 5 Li s 127 2.244628 7 Li s + 10 -2.159795 1 Li s 98 -2.148464 6 Li s + 66 2.017382 5 Li px 68 -2.026977 5 Li pz + 124 -2.027391 7 Li px 126 2.015793 7 Li pz - Vector 93 Occ=0.000000D+00 E= 4.676065D-01 - MO Center= 1.9D-02, -2.2D-01, 2.0D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.684123D-01 + MO Center= 7.1D-03, -2.3D-01, 7.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.527700 5 Li s 131 -4.527297 7 Li s - 32 3.552183 2 H s 52 -3.551345 4 H s - 67 -3.444975 5 Li py 125 3.429744 7 Li py - 69 -2.970458 5 Li s 127 2.981929 7 Li s - 86 2.477723 5 Li dyy 144 -2.467899 7 Li dyy + 73 4.563435 5 Li s 131 -4.565512 7 Li s + 67 -3.400077 5 Li py 125 3.383392 7 Li py + 32 3.272703 2 H s 52 -3.270833 4 H s + 69 -3.055402 5 Li s 127 3.059596 7 Li s + 86 2.405111 5 Li dyy 144 -2.394889 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.800660D-01 - MO Center= -4.1D-02, -6.5D-01, -4.2D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.792975D-01 + MO Center= -2.5D-02, -6.1D-01, -2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.749880 2 H s 52 4.754706 4 H s - 33 -3.730355 2 H s 53 -3.726611 4 H s - 10 3.366893 1 Li s 98 3.126660 6 Li s - 42 2.630500 3 H s 102 -2.494491 6 Li s - 149 2.478686 8 H s 73 2.294232 5 Li s + 32 4.739296 2 H s 52 4.745717 4 H s + 33 -3.818240 2 H s 53 -3.814249 4 H s + 10 3.069774 1 Li s 98 2.922994 6 Li s + 42 2.791307 3 H s 149 2.666951 8 H s + 102 -2.634016 6 Li s 14 -2.481730 1 Li s - Vector 95 Occ=0.000000D+00 E= 4.863796D-01 - MO Center= 1.3D-02, -1.8D-01, 1.1D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.849373D-01 + MO Center= -3.4D-03, -1.7D-01, -3.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.263135 6 Li py 8 4.138237 1 Li py - 14 -3.413373 1 Li s 102 3.294902 6 Li s - 43 3.245195 3 H s 150 -2.980811 8 H s - 114 2.490781 6 Li dxz 115 -2.496591 6 Li dyy - 26 -2.285720 1 Li dxz 27 2.258762 1 Li dyy + 8 4.207400 1 Li py 96 -4.191164 6 Li py + 14 -3.621088 1 Li s 102 3.553262 6 Li s + 43 3.336042 3 H s 150 -3.152279 8 H s + 115 -2.472619 6 Li dyy 114 2.407906 6 Li dxz + 27 2.321253 1 Li dyy 26 -2.244716 1 Li dxz - Vector 96 Occ=0.000000D+00 E= 5.382436D-01 - MO Center= 1.7D-01, 3.6D-01, 1.7D-01, r^2= 9.4D+00 + Vector 96 Occ=0.000000D+00 E= 5.394218D-01 + MO Center= 2.1D-01, 3.0D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.588981 3 H s 94 4.432719 6 Li s - 95 -4.379908 6 Li px 149 -4.358525 8 H s - 97 -4.301783 6 Li pz 150 4.269619 8 H s - 102 -4.152966 6 Li s 6 -3.762993 1 Li s - 7 -3.265837 1 Li px 43 -3.226020 3 H s + 102 6.098948 6 Li s 73 -4.653931 5 Li s + 131 -4.652871 7 Li s 96 -3.499921 6 Li py + 95 3.477342 6 Li px 67 -3.439817 5 Li py + 97 3.404954 6 Li pz 125 -3.410351 7 Li py + 8 -3.347543 1 Li py 150 -3.361300 8 H s + + Vector 97 Occ=0.000000D+00 E= 5.403666D-01 + MO Center= -1.9D-01, 3.7D-01, -1.8D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -4.674895 1 Li s 149 4.537730 8 H s + 6 4.476430 1 Li s 7 4.415475 1 Li px + 43 4.397437 3 H s 9 4.354900 1 Li pz + 42 -4.000184 3 H s 94 -3.298336 6 Li s + 26 2.804716 1 Li dxz 95 2.749947 6 Li px + + Vector 98 Occ=0.000000D+00 E= 6.026031D-01 + MO Center= -6.5D-03, -2.4D-01, -7.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.553910 1 Li s 102 -22.264481 6 Li s + 7 -5.784544 1 Li px 9 -5.704260 1 Li pz + 95 -5.612607 6 Li px 97 -5.508910 6 Li pz + 6 -5.054902 1 Li s 94 5.022484 6 Li s + 98 -3.281920 6 Li s 10 3.262187 1 Li s + + Vector 99 Occ=0.000000D+00 E= 6.345428D-01 + MO Center= 6.5D-03, 4.3D-01, 8.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.980650 5 Li s 131 -12.012642 7 Li s + 126 -4.160618 7 Li pz 66 4.069946 5 Li px + 68 -3.992035 5 Li pz 124 3.949970 7 Li px + 67 3.687132 5 Li py 125 -3.651555 7 Li py + 143 -2.825302 7 Li dxz 85 2.806008 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.630926D-01 + MO Center= 3.8D-03, 4.0D-02, 3.9D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.328108 6 Li s 14 8.115868 1 Li s + 73 -8.029815 5 Li s 131 -8.006436 7 Li s + 65 4.311014 5 Li s 123 4.316404 7 Li s + 96 -3.488468 6 Li py 8 -3.328910 1 Li py + 126 -2.834604 7 Li pz 68 2.809221 5 Li pz + + Vector 101 Occ=0.000000D+00 E= 8.172199D-01 + MO Center= 2.6D-02, 9.0D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.973773 2 H s 52 -3.979906 4 H s + 67 -2.455427 5 Li py 125 2.444091 7 Li py + 73 -1.848681 5 Li s 131 1.844439 7 Li s + 86 1.623979 5 Li dyy 144 -1.610387 7 Li dyy + 145 -1.516528 7 Li dyz 84 1.485018 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.505596D-01 + MO Center= 1.7D-03, 7.6D-02, 4.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.180433 1 Li s 94 3.162646 6 Li s + 42 2.696993 3 H s 149 2.590621 8 H s + 69 -2.200452 5 Li s 127 -2.201980 7 Li s + 102 2.113751 6 Li s 32 -1.829578 2 H s + 52 -1.826113 4 H s 68 -1.762575 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.564624D-01 + MO Center= -3.4D-02, -2.5D-01, -3.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.062179 1 Li pz 7 1.046148 1 Li px + 97 1.014324 6 Li pz 95 -1.000010 6 Li px + 29 -0.885467 1 Li dzz 24 0.877451 1 Li dxx + 112 0.781786 6 Li dxx 117 -0.782208 6 Li dzz + 116 0.674474 6 Li dyz 113 -0.657951 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.615309D-01 + MO Center= 1.8D-02, -6.5D-01, 1.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.650751 2 H s 52 -2.649695 4 H s + 97 -0.882461 6 Li pz 95 0.867609 6 Li px + 69 0.853051 5 Li s 127 -0.850691 7 Li s + 9 -0.761722 1 Li pz 112 -0.759541 6 Li dxx + 117 0.760614 6 Li dzz 7 0.750133 1 Li px + + Vector 105 Occ=0.000000D+00 E= 8.691933D-01 + MO Center= -1.0D-02, -6.6D-01, -1.2D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.377792 6 Li s 10 2.305929 1 Li s + 102 1.830140 6 Li s 14 -1.785408 1 Li s + 43 -1.391161 3 H s 6 -1.380726 1 Li s + 94 1.385121 6 Li s 150 1.374057 8 H s + 115 -1.123757 6 Li dyy 27 1.074333 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.151068D-01 + MO Center= 1.0D-02, 6.2D-01, 1.3D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.656968 3 H pz 156 -0.653826 8 H pz + 24 0.642877 1 Li dxx 29 -0.646042 1 Li dzz + 47 -0.645633 3 H px 154 0.641188 8 H px + 9 -0.617539 1 Li pz 112 0.612925 6 Li dxx + 117 -0.615349 6 Li dzz 7 0.607294 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.612469D-01 + MO Center= 1.8D-02, 8.5D-01, 2.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.656144 6 Li s 73 -2.487170 5 Li s + 131 -2.485485 7 Li s 14 2.408930 1 Li s + 43 -1.770794 3 H s 150 -1.705134 8 H s + 6 1.388132 1 Li s 33 1.392661 2 H s + 53 1.364430 4 H s 94 1.346950 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.721391D-01 + MO Center= -6.0D-03, -2.0D-01, -6.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -4.307121 4 H s 32 4.284958 2 H s + 65 2.152193 5 Li s 123 -2.157375 7 Li s + 53 1.795309 4 H s 33 -1.767453 2 H s + 143 1.249671 7 Li dxz 67 -1.239825 5 Li py + 85 -1.243261 5 Li dxz 125 1.225611 7 Li py + + Vector 109 Occ=0.000000D+00 E= 9.871046D-01 + MO Center= -6.8D-03, -3.9D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.635342 5 Li s 127 2.633908 7 Li s + 6 -2.111558 1 Li s 94 -2.066321 6 Li s + 14 1.389439 1 Li s 98 -1.249986 6 Li s + 10 -1.232508 1 Li s 73 -1.204949 5 Li s + 131 -1.207873 7 Li s 33 -1.182668 2 H s + + Vector 110 Occ=0.000000D+00 E= 1.020038D+00 + MO Center= 2.4D-02, 1.1D+00, 3.0D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.593323 6 Li s 14 13.525044 1 Li s + 42 3.137078 3 H s 149 -3.064211 8 H s + 7 -2.184502 1 Li px 9 -2.157553 1 Li pz + 95 -2.125659 6 Li px 97 -2.082985 6 Li pz + 96 1.840645 6 Li py 8 -1.616705 1 Li py + + Vector 111 Occ=0.000000D+00 E= 1.089836D+00 + MO Center= 1.4D-03, 6.7D-03, 1.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -4.391113 5 Li s 123 -4.388957 7 Li s + 32 3.999336 2 H s 52 4.000263 4 H s + 69 1.697154 5 Li s 127 1.699735 7 Li s + 10 -1.657493 1 Li s 98 -1.658459 6 Li s + 149 1.627878 8 H s 42 1.617188 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.096721D+00 + MO Center= -1.1D-02, -7.4D-01, -1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.985611 2 H s 52 1.981395 4 H s + 69 1.716270 5 Li s 127 1.718024 7 Li s + 10 -1.363046 1 Li s 98 -1.364654 6 Li s + 149 1.213049 8 H s 42 1.184560 3 H s + 108 -1.121531 6 Li dxz 43 -1.110682 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.147978D+00 + MO Center= 2.1D-03, 2.2D-01, 6.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.507108 1 Li s 102 -7.538418 6 Li s + 6 2.812098 1 Li s 94 -2.671590 6 Li s + 41 2.191568 3 H s 148 -2.187535 8 H s + 10 1.898350 1 Li s 98 -1.788967 6 Li s + 27 -1.372104 1 Li dyy 115 1.347384 6 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.157655D+00 + MO Center= -4.9D-03, -6.2D-01, -1.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.732945 1 Li dyz 19 0.717663 1 Li dxy + 110 0.712838 6 Li dyz 107 -0.705305 6 Li dxy + 28 0.524806 1 Li dyz 116 -0.522193 6 Li dyz + 25 -0.515689 1 Li dxy 113 0.514116 6 Li dxy + 136 -0.487444 7 Li dxy 81 0.482362 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.170011D+00 + MO Center= 1.7D-02, -2.8D-02, 9.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.136152 6 Li s 6 4.023894 1 Li s + 14 -3.501955 1 Li s 73 3.182464 5 Li s + 131 3.164282 7 Li s 102 -2.871854 6 Li s + 98 2.751298 6 Li s 10 2.559614 1 Li s + 65 -2.400907 5 Li s 123 -2.355996 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.178957D+00 + MO Center= -1.4D-02, 6.0D-02, -7.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.035479 5 Li s 123 -5.059892 7 Li s + 127 -2.573513 7 Li s 69 2.557271 5 Li s + 131 2.263986 7 Li s 73 -2.234640 5 Li s + 141 1.362417 7 Li dxx 88 -1.353700 5 Li dzz + 83 -1.333579 5 Li dxx 146 1.326283 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.181550D+00 + MO Center= -3.9D-03, 5.7D-01, -3.9D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.694358 6 Li s 14 -3.303615 1 Li s + 10 -2.099086 1 Li s 98 1.909849 6 Li s + 148 -1.680413 8 H s 41 1.662121 3 H s + 150 -1.156308 8 H s 43 1.122778 3 H s + 6 -0.821658 1 Li s 27 0.798607 1 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.218874D+00 + MO Center= -3.0D-03, 2.1D-01, -1.6D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.754380 2 H s 53 -1.761310 4 H s + 32 1.336612 2 H s 52 -1.338233 4 H s + 68 -1.214611 5 Li pz 124 1.198792 7 Li px + 126 -1.177548 7 Li pz 66 1.153903 5 Li px + 143 -1.056186 7 Li dxz 85 1.047610 5 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.221095D+00 + MO Center= 8.6D-03, -1.3D-01, 9.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.063242 1 Li pz 116 1.058406 6 Li dyz + 7 1.052313 1 Li px 113 -1.035397 6 Li dxy + 28 -1.012843 1 Li dyz 97 1.016455 6 Li pz + 25 1.006365 1 Li dxy 95 -0.996673 6 Li px + 84 -0.863462 5 Li dxy 142 0.855724 7 Li dxy + + Vector 120 Occ=0.000000D+00 E= 1.244504D+00 + MO Center= -1.2D-02, -9.4D-01, -1.8D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.088456 6 Li s 14 6.004635 1 Li s + 94 4.198707 6 Li s 6 -4.156374 1 Li s + 98 3.249799 6 Li s 10 -3.230938 1 Li s + 96 1.715531 6 Li py 7 -1.633222 1 Li px + 9 -1.615697 1 Li pz 95 -1.589514 6 Li px + + Vector 121 Occ=0.000000D+00 E= 1.256195D+00 + MO Center= 1.2D-02, 6.4D-01, 1.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.570640 5 Li s 127 5.573057 7 Li s + 65 3.149657 5 Li s 98 -3.147881 6 Li s + 123 3.153374 7 Li s 10 -3.093673 1 Li s + 43 -3.093728 3 H s 150 -3.003694 8 H s + 32 2.379914 2 H s 52 2.380797 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.298399D+00 + MO Center= -1.7D-02, -3.3D-01, -1.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.578962 2 H s 53 2.576589 4 H s + 32 -1.759328 2 H s 52 -1.758796 4 H s + 14 1.675783 1 Li s 73 -1.528222 5 Li s + 131 -1.533620 7 Li s 102 1.374951 6 Li s + 10 -1.333955 1 Li s 98 -1.290066 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.320966D+00 + MO Center= 6.1D-02, 5.7D-01, 8.0D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.615869 8 H pz 154 0.608474 8 H px + 77 0.576477 5 Li dxx 140 -0.577451 7 Li dzz + 135 0.564306 7 Li dxx 82 -0.560558 5 Li dzz + 49 0.478164 3 H pz 47 -0.469734 3 H px + 65 -0.348775 5 Li s 123 0.344861 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.324358D+00 + MO Center= 3.7D-03, -4.2D-01, 6.3D-04, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.601134 1 Li s 102 -3.594283 6 Li s + 94 1.429563 6 Li s 6 -1.337137 1 Li s + 96 1.075289 6 Li py 8 -1.012066 1 Li py + 7 -0.606122 1 Li px 95 -0.588944 6 Li px + 9 -0.578932 1 Li pz 97 -0.547648 6 Li pz + + Vector 125 Occ=0.000000D+00 E= 1.325168D+00 + MO Center= -5.1D-02, 1.7D-01, -6.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.449528 5 Li s 123 -1.450935 7 Li s + 69 -0.916403 5 Li s 127 0.913208 7 Li s + 79 -0.894438 5 Li dxz 137 0.884897 7 Li dxz + 33 -0.825557 2 H s 53 0.821443 4 H s + 32 0.723539 2 H s 52 -0.720756 4 H s + + Vector 126 Occ=0.000000D+00 E= 1.362486D+00 + MO Center= -2.1D-02, -1.1D+00, -2.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.501276 1 Li s 94 -6.494720 6 Li s + 115 2.301733 6 Li dyy 27 -2.266336 1 Li dyy + 98 -1.820129 6 Li s 10 1.792310 1 Li s + 114 -1.607657 6 Li dxz 26 1.561658 1 Li dxz + 29 -1.411966 1 Li dzz 24 -1.384739 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.389388D+00 + MO Center= 5.8D-03, -3.7D-01, 3.4D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.562493 6 Li dxx 111 -0.560316 6 Li dzz + 18 0.555242 1 Li dxx 23 -0.554351 1 Li dzz + 78 0.514437 5 Li dxy 139 -0.506301 7 Li dyz + 136 -0.496996 7 Li dxy 81 0.484994 5 Li dyz + 37 -0.461232 2 H px 57 0.452083 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.397637D+00 + MO Center= -5.0D-03, -7.8D-02, -1.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.213273 1 Li s 6 1.196683 1 Li s + 131 1.135648 7 Li s 73 1.128002 5 Li s + 94 1.127232 6 Li s 102 -1.098382 6 Li s + 98 -1.064477 6 Li s 10 -1.046736 1 Li s + 32 -0.973422 2 H s 52 -0.973266 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.459023D+00 + MO Center= -1.2D-02, -5.2D-01, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.618365 7 Li s 73 4.582204 5 Li s + 123 -2.790340 7 Li s 65 2.730703 5 Li s + 144 1.547546 7 Li dyy 86 -1.526083 5 Li dyy + 33 -1.481054 2 H s 53 1.481499 4 H s + 146 1.473315 7 Li dzz 83 -1.427081 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.463359D+00 + MO Center= -1.6D-02, -3.1D-01, -8.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.210230 1 Li s 94 3.225943 6 Li s + 65 2.517797 5 Li s 123 2.440615 7 Li s + 69 -1.965085 5 Li s 127 -1.946876 7 Li s + 98 1.618362 6 Li s 10 1.592618 1 Li s + 73 1.555379 5 Li s 14 -1.544315 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.495387D+00 + MO Center= 2.5D-03, 2.0D-01, 2.0D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.414089 5 Li s 123 -1.408918 7 Li s + 80 -0.889732 5 Li dyy 138 0.880665 7 Li dyy + 139 0.707286 7 Li dyz 78 -0.685233 5 Li dxy + 58 0.660423 4 H py 38 -0.656953 2 H py + 81 0.652912 5 Li dyz 136 -0.652951 7 Li dxy + + Vector 132 Occ=0.000000D+00 E= 1.555165D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.200533 3 H s 148 -6.204456 8 H s + 47 2.800907 3 H px 154 2.812264 8 H px + 49 2.757022 3 H pz 156 2.768912 8 H pz + 43 -2.271892 3 H s 150 2.211468 8 H s + 149 -1.732648 8 H s 42 1.690463 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.592074D+00 + MO Center= -5.5D-03, 1.2D-01, -5.1D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.060541 5 Li s 123 13.060600 7 Li s + 6 11.016977 1 Li s 94 10.872583 6 Li s + 86 -4.841728 5 Li dyy 144 -4.840888 7 Li dyy + 88 -4.559265 5 Li dzz 83 -4.533636 5 Li dxx + 141 -4.550902 7 Li dxx 146 -4.543611 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.651112D+00 + MO Center= 1.4D-02, 7.7D-01, 1.4D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.456512 5 Li s 123 -16.441110 7 Li s + 86 -6.586658 5 Li dyy 144 6.571231 7 Li dyy + 83 -6.271526 5 Li dxx 146 6.284219 7 Li dzz + 88 -6.251598 5 Li dzz 141 6.234780 7 Li dxx + 61 -3.097766 5 Li s 119 3.094569 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.698899D+00 + MO Center= -1.9D-02, -5.3D-01, -1.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.080787 1 Li s 94 13.948540 6 Li s + 65 -8.905168 5 Li s 123 -8.936865 7 Li s + 27 -5.749336 1 Li dyy 115 -5.769015 6 Li dyy + 24 -5.539302 1 Li dxx 29 -5.543883 1 Li dzz + 112 -5.443923 6 Li dxx 117 -5.440543 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.729062D+00 + MO Center= -1.1D-02, -1.1D+00, -1.6D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -15.022185 1 Li s 102 15.072264 6 Li s + 94 13.884435 6 Li s 6 -13.697717 1 Li s + 112 -6.563328 6 Li dxx 24 6.509105 1 Li dxx + 117 -6.536502 6 Li dzz 29 6.487399 1 Li dzz + 115 -6.038417 6 Li dyy 27 5.916639 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.459672D+00 + MO Center= -3.4D-03, -3.2D-01, -7.3D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.588854 2 H s 52 2.595906 4 H s + 31 -1.921498 2 H s 51 -1.925325 4 H s + 102 -1.639890 6 Li s 131 1.621467 7 Li s + 14 -1.611430 1 Li s 73 1.616693 5 Li s + 33 -1.396468 2 H s 53 -1.397844 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.495444D+00 + MO Center= -1.8D-02, -8.1D-01, -1.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.248461 2 H s 52 -3.244694 4 H s + 31 -2.159627 2 H s 51 2.154680 4 H s + 73 1.871952 5 Li s 131 -1.866720 7 Li s + 30 1.171342 2 H s 50 -1.168516 4 H s + 33 -1.155535 2 H s 53 1.150470 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.553150D+00 + MO Center= 2.9D-02, 9.8D-01, 3.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.874127 8 H s 42 1.830921 3 H s + 69 1.506407 5 Li s 102 -1.498987 6 Li s + 127 1.506228 7 Li s 73 1.375391 5 Li s + 131 1.382051 7 Li s 14 -1.346461 1 Li s + 148 -1.307299 8 H s 6 -1.230122 1 Li s + + Vector 140 Occ=0.000000D+00 E= 2.627276D+00 + MO Center= 3.2D-02, 1.5D+00, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.156768 3 H s 148 -4.107726 8 H s + 42 -2.708771 3 H s 149 2.616611 8 H s + 14 2.300929 1 Li s 102 -2.218403 6 Li s + 43 1.784365 3 H s 150 -1.739344 8 H s + 94 1.553056 6 Li s 6 -1.437798 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.479529D+00 + MO Center= -1.7D-02, -8.7D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.654359 6 Li s 14 -1.639489 1 Li s + 6 1.612624 1 Li s 94 -1.600118 6 Li s + 98 1.041547 6 Li s 10 -1.025290 1 Li s + 34 -0.658869 2 H px 54 -0.658610 4 H px + 36 -0.647540 2 H pz 56 -0.648610 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.497026D+00 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667471 2 H px 54 -0.661417 4 H px + 56 -0.656413 4 H pz 36 0.650882 2 H pz + 37 -0.601289 2 H px 97 0.602145 6 Li pz + 57 0.594990 4 H px 9 -0.591941 1 Li pz + 59 0.591350 4 H pz 95 -0.592688 6 Li px + + Vector 143 Occ=0.000000D+00 E= 3.518936D+00 + MO Center= -1.9D-02, -9.0D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.480738 5 Li s 123 -1.483039 7 Li s + 73 -0.972407 5 Li s 131 0.974962 7 Li s + 35 -0.828738 2 H py 55 0.830480 4 H py + 38 0.819131 2 H py 58 -0.821053 4 H py + 67 -0.550996 5 Li py 125 0.550209 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.542049D+00 + MO Center= -1.5D-02, -8.7D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.397835 5 Li s 123 1.391570 7 Li s + 32 -0.921102 2 H s 52 -0.924369 4 H s + 55 0.892276 4 H py 35 0.887756 2 H py + 58 -0.886151 4 H py 38 -0.881326 2 H py + 69 -0.833056 5 Li s 127 -0.833473 7 Li s + + Vector 145 Occ=0.000000D+00 E= 3.594043D+00 + MO Center= -1.5D-02, -8.4D-01, -2.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.789456 2 H s 52 -1.794686 4 H s + 65 1.471285 5 Li s 123 -1.473589 7 Li s + 56 0.599422 4 H pz 34 -0.586594 2 H px + 36 0.575005 2 H pz 54 -0.570172 4 H px + 59 -0.534453 4 H pz 33 -0.527668 2 H s + + Vector 146 Occ=0.000000D+00 E= 3.643927D+00 + MO Center= -2.5D-03, -1.1D-01, 1.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.798563 2 H s 52 1.792349 4 H s + 14 1.744479 1 Li s 73 -1.716019 5 Li s + 102 1.717537 6 Li s 131 -1.717806 7 Li s + 69 1.674834 5 Li s 127 1.675729 7 Li s + 6 -1.431391 1 Li s 94 -1.431233 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.747654D+00 + MO Center= 2.4D-02, 9.7D-01, 2.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.211339 5 Li s 127 1.212631 7 Li s + 43 -1.061020 3 H s 14 1.019267 1 Li s + 150 -1.023969 8 H s 41 -1.004035 3 H s + 148 -1.004010 8 H s 10 -0.928220 1 Li s + 98 -0.931264 6 Li s 32 -0.914445 2 H s + + Vector 148 Occ=0.000000D+00 E= 4.117352D+00 + MO Center= 4.1D-02, 1.5D+00, 4.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.614154 5 Li s 123 -1.608548 7 Li s + 153 -0.635156 8 H pz 46 -0.626204 3 H pz + 151 0.625195 8 H px 44 0.616850 3 H px + 156 0.515640 8 H pz 49 0.509768 3 H pz + 154 -0.507866 8 H px 47 -0.502576 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.165981D+00 + MO Center= 2.8D-02, 1.3D+00, 3.5D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.598735 3 H s 149 1.582922 8 H s + 6 1.323001 1 Li s 32 1.294941 2 H s + 52 1.293453 4 H s 94 1.251243 6 Li s + 65 -1.178247 5 Li s 123 -1.181838 7 Li s + 69 1.158855 5 Li s 127 1.160797 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.221506D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.083271 6 Li s 14 4.009116 1 Li s + 42 0.956837 3 H s 149 -0.947458 8 H s + 152 -0.933616 8 H py 45 0.926892 3 H py + 48 -0.864087 3 H py 94 0.864174 6 Li s + 155 0.848107 8 H py 6 -0.763851 1 Li s + + Vector 151 Occ=0.000000D+00 E= 4.224578D+00 + MO Center= 3.4D-02, 1.6D+00, 4.1D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.675279 3 H pz 44 0.666058 3 H px + 153 0.666458 8 H pz 151 -0.656659 8 H px + 49 0.639342 3 H pz 47 -0.626231 3 H px + 156 -0.626626 8 H pz 154 0.622163 8 H px + 68 -0.148962 5 Li pz 124 0.149117 7 Li px + + Vector 152 Occ=0.000000D+00 E= 4.314658D+00 + MO Center= 5.8D-03, 2.9D-02, 8.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.160980 5 Li s 123 2.166009 7 Li s + 94 -1.493972 6 Li s 6 -1.429903 1 Li s + 60 -0.784648 5 Li s 118 -0.786515 7 Li s + 89 0.768686 6 Li s 1 0.756487 1 Li s + 90 -0.722167 6 Li s 2 -0.713446 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.342614D+00 + MO Center= -2.7D-02, -1.2D+00, -3.2D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.450358 1 Li s 94 -3.443810 6 Li s + 14 -2.562355 1 Li s 102 2.558674 6 Li s + 1 -1.162518 1 Li s 89 1.155740 6 Li s + 98 1.088389 6 Li s 10 -1.073947 1 Li s + 2 1.049102 1 Li s 90 -1.042108 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.360619D+00 + MO Center= 1.6D-02, 9.0D-01, 1.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.802868 5 Li s 123 -2.800374 7 Li s + 60 -1.111436 5 Li s 118 1.110985 7 Li s + 61 0.979985 5 Li s 119 -0.979809 7 Li s + 80 -0.681264 5 Li dyy 138 0.681090 7 Li dyy + 82 -0.670110 5 Li dzz 77 -0.665991 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.405911D+00 + MO Center= -4.2D-03, -2.8D-01, -6.1D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.422962 1 Li s 94 2.401352 6 Li s + 65 2.206998 5 Li s 123 2.207267 7 Li s + 1 -0.839552 1 Li s 89 -0.841470 6 Li s + 60 -0.761097 5 Li s 118 -0.760685 7 Li s + 24 -0.686730 1 Li dxx 115 -0.690024 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 5.680882D+00 + MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.880280 3 H s 148 -1.882325 8 H s + 102 1.350203 6 Li s 14 -1.316334 1 Li s + 42 1.234086 3 H s 149 -1.238146 8 H s + 47 1.103291 3 H px 154 1.105945 8 H px + 49 1.086022 3 H pz 156 1.089123 8 H pz alpha - beta orbital overlaps @@ -28527,82 +46678,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.990 0.990 0.999 0.999 0.999 0.999 1.000 0.958 0.776 0.991 + overlap 0.989 0.989 0.999 0.999 0.999 0.999 1.000 0.959 0.812 0.990 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.828 0.926 0.985 0.928 0.942 0.981 0.925 0.984 0.755 0.971 + overlap 0.866 0.930 0.985 0.929 0.942 0.981 0.925 0.984 0.754 0.972 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 21 23 22 25 27 26 28 34 29 - overlap 0.771 0.749 0.957 0.988 0.904 0.840 0.935 0.978 0.829 0.926 + beta 24 21 23 22 25 27 26 28 29 34 + overlap 0.790 0.748 0.959 0.991 0.907 0.856 0.939 0.978 0.946 0.860 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 31 35 39 33 37 38 36 40 - overlap 0.910 0.880 0.877 0.904 0.901 0.984 0.921 0.689 0.746 0.881 + beta 30 31 32 36 39 33 37 35 38 40 + overlap 0.911 0.905 0.891 0.907 0.901 0.950 0.905 0.784 0.756 0.879 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.948 0.987 0.983 0.897 0.939 0.889 0.988 0.887 0.844 0.979 + beta 41 42 43 45 44 47 46 48 50 51 + overlap 0.949 0.987 0.983 0.897 0.939 0.905 0.988 0.906 0.844 0.981 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.959 0.683 0.936 0.927 0.816 0.972 0.989 0.989 0.976 0.984 + beta 49 54 53 52 57 55 56 58 59 60 + overlap 0.965 0.677 0.724 0.727 0.812 0.971 0.989 0.990 0.978 0.985 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.994 0.991 0.992 0.992 0.996 0.985 0.911 0.992 0.915 + overlap 0.996 0.994 0.991 0.993 0.993 0.996 0.978 0.945 0.993 0.955 alpha 71 72 73 74 75 76 77 78 79 80 - beta 72 71 73 74 75 77 76 78 79 81 - overlap 0.864 0.861 0.900 0.847 0.933 0.993 0.987 0.984 0.993 0.988 + beta 71 72 73 74 75 77 76 78 79 81 + overlap 0.981 0.984 0.983 0.929 0.934 0.995 0.993 0.990 0.991 0.986 alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 83 82 84 85 87 86 89 88 90 - overlap 0.875 0.950 0.893 0.989 0.926 0.992 0.994 0.946 0.994 0.991 + beta 83 80 82 84 85 87 86 89 88 90 + overlap 0.943 0.852 0.853 0.987 0.919 0.994 0.996 0.840 0.995 0.876 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.989 0.995 0.862 0.995 0.988 0.753 0.921 0.924 0.998 0.993 + beta 92 91 95 93 94 97 96 98 99 100 + overlap 0.989 0.997 0.876 0.995 0.988 0.723 0.871 0.924 0.998 0.992 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.982 0.951 0.983 0.981 0.951 0.979 0.995 0.991 0.988 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.994 0.980 0.952 0.997 0.999 0.952 0.977 0.995 0.990 0.986 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.982 0.985 0.977 0.999 0.971 0.986 0.992 0.998 0.991 0.992 + beta 111 112 113 114 117 115 116 119 118 120 + overlap 0.954 0.956 0.972 0.999 0.941 0.961 0.992 0.999 0.992 0.997 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 125 124 126 127 128 132 130 - overlap 0.989 0.996 0.860 0.994 0.859 0.995 0.998 0.998 0.968 0.987 + beta 121 122 123 124 125 126 127 128 132 129 + overlap 0.994 0.996 0.983 0.996 0.985 0.995 0.997 0.998 0.973 0.736 alpha 131 132 133 134 135 136 137 138 139 140 - beta 129 131 133 134 135 136 140 139 137 138 - overlap 0.987 0.986 0.999 1.000 0.999 0.992 0.984 0.735 0.743 1.000 + beta 130 131 133 134 135 136 140 137 139 138 + overlap 0.739 0.989 0.999 1.000 0.999 0.992 0.984 0.707 0.707 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.770 1.000 1.000 0.999 0.912 0.972 0.626 0.951 0.820 1.000 + overlap 0.766 1.000 1.000 0.999 0.929 0.974 0.625 0.954 0.816 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.993 0.968 0.994 0.980 0.998 0.995 + overlap 0.995 0.966 0.996 0.981 0.999 0.995 -------------------------- Expectation value of S2: @@ -28612,13 +46763,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00436330 y = -0.22017466 z = -0.00539773 + x = -0.00423708 y = -0.21056838 z = -0.00518784 moments of inertia (a.u.) ------------------ - 265.770486781284 -1.453263585111 46.327883411868 - -1.453263585111 268.421855856341 -1.169683398896 - 46.327883411868 -1.169683398896 264.416330779769 + 262.580956906789 -1.217088847806 46.823683173203 + -1.217088847806 267.884217602473 -0.892849083606 + 46.823683173203 -0.892849083606 261.000615149637 Multipole analysis of the density --------------------------------- @@ -28627,18 +46778,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.005568 -0.016508 0.026482 -0.015542 - 1 0 1 0 0.028796 -0.119766 1.609055 -1.460494 - 1 0 0 1 -0.006261 -0.017632 0.032674 -0.021303 + 1 1 0 0 -0.001210 -0.010657 0.023640 -0.014193 + 1 0 1 0 0.066444 -0.144254 1.568560 -1.357861 + 1 0 0 1 -0.002244 -0.013038 0.029855 -0.019060 - 2 2 0 0 -4.586057 -36.891840 -28.741268 61.047051 - 2 1 1 0 0.112491 -0.364640 -0.476443 0.953574 - 2 1 0 1 -2.795765 8.720581 11.562630 -23.078977 - 2 0 2 0 -4.627346 -40.765580 -34.038038 70.176272 - 2 0 1 1 0.097734 -0.329901 -0.433260 0.860895 - 2 0 0 2 -4.506824 -37.144245 -29.100158 61.737579 + 2 2 0 0 -4.629468 -36.836350 -28.728745 60.935627 + 2 1 1 0 0.093088 -0.314849 -0.427779 0.835716 + 2 1 0 1 -2.805662 8.851835 11.691890 -23.349387 + 2 0 2 0 -4.782560 -39.966391 -33.354664 68.538494 + 2 0 1 1 0.074056 -0.272813 -0.376299 0.723168 + 2 0 0 2 -4.533448 -37.138052 -29.115229 61.719833 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -28654,28 +46866,250 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.811445 -2.227002 -1.793699 0.000316 -0.000116 0.000289 - 2 h -1.808041 -1.664217 1.760326 0.000115 0.000178 -0.000130 - 3 h -0.491300 3.060040 -0.467298 -0.000567 -0.000497 -0.000538 - 4 h 1.737529 -1.646098 -1.844507 -0.000178 0.000140 0.000142 - 5 li 2.451226 1.596446 -2.429124 0.000345 0.000460 -0.000295 - 6 li 1.728657 -2.341371 1.688195 -0.000290 -0.000010 -0.000317 - 7 li -2.399591 1.570646 2.496613 -0.000303 0.000424 0.000325 - 8 h 0.639730 2.993625 0.644218 0.000563 -0.000579 0.000525 + 1 li -1.802713 -2.185158 -1.785065 0.000611 0.000295 0.000600 + 2 h -1.819249 -1.654621 1.775373 -0.000429 0.000671 0.000450 + 3 h -0.491333 3.021522 -0.468224 0.000456 -0.000769 0.000434 + 4 h 1.754231 -1.635357 -1.854818 0.000439 0.000689 -0.000423 + 5 li 2.450073 1.586460 -2.431676 -0.000140 -0.000274 0.000111 + 6 li 1.720963 -2.312569 1.682822 -0.000597 0.000379 -0.000580 + 7 li -2.398802 1.561302 2.497026 0.000130 -0.000269 -0.000145 + 8 h 0.633594 2.960490 0.639287 -0.000470 -0.000721 -0.000446 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.70 | + | CPU | 0.00 | 0.42 | ---------------------------------------- - | WALL | 0.01 | 6.71 | + | WALL | 0.00 | 0.63 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -31.95892357 -3.6D-05 0.00058 0.00036 0.01062 0.02699 400.9 - +@ 6 -31.95881680 -3.2D-04 0.00032 0.00008 0.02767 0.04772 73.5 + 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 2 1.90493 -0.00004 + 2 Stretch 1 4 1.90496 -0.00004 + 3 Stretch 1 5 3.02740 -0.00027 + 4 Stretch 1 6 2.61709 -0.00016 + 5 Stretch 1 7 3.02732 -0.00027 + 6 Stretch 2 6 1.90611 -0.00004 + 7 Stretch 2 7 1.77087 -0.00032 + 8 Stretch 3 5 2.01966 -0.00016 + 9 Stretch 3 7 2.01945 -0.00016 + 10 Stretch 3 8 0.83599 -0.00019 + 11 Stretch 4 5 1.77073 -0.00032 + 12 Stretch 4 6 1.90611 -0.00004 + 13 Stretch 5 6 3.02434 -0.00027 + 14 Stretch 5 8 2.02326 -0.00016 + 15 Stretch 6 7 3.02337 -0.00027 + 16 Stretch 7 8 2.02228 -0.00016 + 17 Bend 1 2 6 86.74105 -0.00008 + 18 Bend 1 2 7 110.83733 0.00003 + 19 Bend 1 4 5 110.84631 0.00003 + 20 Bend 1 4 6 86.73982 -0.00008 + 21 Bend 1 5 3 67.47014 -0.00009 + 22 Bend 1 5 4 36.01870 0.00004 + 23 Bend 1 5 6 51.24656 0.00003 + 24 Bend 1 5 8 78.05157 -0.00011 + 25 Bend 1 6 2 46.61065 0.00004 + 26 Bend 1 6 4 46.61181 0.00004 + 27 Bend 1 6 5 64.43726 -0.00001 + 28 Bend 1 6 7 64.44992 -0.00001 + 29 Bend 1 7 2 36.02149 0.00004 + 30 Bend 1 7 3 67.47388 -0.00009 + 31 Bend 1 7 6 51.25607 0.00003 + 32 Bend 1 7 8 78.06661 -0.00011 + 33 Bend 2 1 4 90.06844 0.00006 + 34 Bend 2 1 5 91.03378 0.00003 + 35 Bend 2 1 6 46.64829 0.00004 + 36 Bend 2 1 7 33.14119 -0.00007 + 37 Bend 2 6 4 89.99831 0.00006 + 38 Bend 2 6 5 91.10403 0.00003 + 39 Bend 2 6 7 33.25719 -0.00007 + 40 Bend 2 7 3 96.52213 -0.00006 + 41 Bend 2 7 6 36.17669 0.00004 + 42 Bend 2 7 8 96.29206 -0.00006 + 43 Bend 3 5 4 96.49272 -0.00006 + 44 Bend 3 5 6 77.75065 -0.00011 + 45 Bend 3 5 8 23.86725 -0.00006 + 46 Bend 3 7 6 77.77750 -0.00011 + 47 Bend 3 7 8 23.87441 -0.00006 + 48 Bend 3 8 5 77.82510 0.00003 + 49 Bend 3 8 7 77.87251 0.00003 + 50 Bend 4 1 5 33.13499 -0.00007 + 51 Bend 4 1 6 46.64837 0.00004 + 52 Bend 4 1 7 90.99922 0.00003 + 53 Bend 4 5 6 36.14723 0.00004 + 54 Bend 4 5 8 96.24347 -0.00006 + 55 Bend 4 6 5 33.22774 -0.00007 + 56 Bend 4 6 7 91.09697 0.00003 + 57 Bend 5 1 6 64.31619 -0.00001 + 58 Bend 5 1 7 74.35457 0.00007 + 59 Bend 5 3 7 129.87236 0.00015 + 60 Bend 5 3 8 78.30765 0.00003 + 61 Bend 5 4 6 110.62502 0.00003 + 62 Bend 5 6 7 74.45542 0.00007 + 63 Bend 5 8 7 129.48396 0.00015 + 64 Bend 6 1 7 64.29401 -0.00001 + 65 Bend 6 2 7 110.56612 0.00002 + 66 Bend 6 5 8 66.81614 -0.00009 + 67 Bend 6 7 8 66.84630 -0.00009 + 68 Bend 7 3 8 78.25308 0.00003 + 69 Torsion 1 2 6 4 19.04673 0.00004 + 70 Torsion 1 2 6 5 52.25817 -0.00002 + 71 Torsion 1 2 6 7 111.04991 0.00000 + 72 Torsion 1 2 7 3 -35.61807 0.00000 + 73 Torsion 1 2 7 6 -94.46427 0.00007 + 74 Torsion 1 2 7 8 -59.64366 0.00007 + 75 Torsion 1 4 5 3 35.67611 0.00000 + 76 Torsion 1 4 5 6 94.49074 -0.00007 + 77 Torsion 1 4 5 8 59.69245 -0.00007 + 78 Torsion 1 4 6 2 -19.04636 -0.00004 + 79 Torsion 1 4 6 5 -111.06399 -0.00000 + 80 Torsion 1 4 6 7 -52.28747 0.00002 + 81 Torsion 1 5 3 7 48.90116 0.00004 + 82 Torsion 1 5 3 8 112.55709 0.00002 + 83 Torsion 1 5 4 6 -94.49074 0.00007 + 84 Torsion 1 5 6 2 -39.56957 -0.00002 + 85 Torsion 1 5 6 4 48.74154 0.00005 + 86 Torsion 1 5 6 7 -68.70313 0.00004 + 87 Torsion 1 5 8 3 -60.68099 0.00004 + 88 Torsion 1 5 8 7 2.17585 0.00002 + 89 Torsion 1 6 2 7 -111.04991 -0.00000 + 90 Torsion 1 6 4 5 111.06399 0.00000 + 91 Torsion 1 6 5 3 70.82165 -0.00003 + 92 Torsion 1 6 5 4 -48.74154 -0.00005 + 93 Torsion 1 6 5 8 93.15084 -0.00008 + 94 Torsion 1 6 7 2 48.73957 0.00005 + 95 Torsion 1 6 7 3 -70.80613 0.00003 + 96 Torsion 1 6 7 8 -93.14194 0.00008 + 97 Torsion 1 7 2 6 94.46427 -0.00007 + 98 Torsion 1 7 3 5 -48.90119 -0.00004 + 99 Torsion 1 7 3 8 -112.57999 -0.00002 + 100 Torsion 1 7 6 2 -48.73957 -0.00005 + 101 Torsion 1 7 6 4 39.58421 0.00002 + 102 Torsion 1 7 6 5 68.68760 -0.00004 + 103 Torsion 1 7 8 3 60.66115 -0.00004 + 104 Torsion 1 7 8 5 -2.17579 -0.00002 + 105 Torsion 2 1 4 5 -91.78658 0.00004 + 106 Torsion 2 1 4 6 19.05865 0.00004 + 107 Torsion 2 1 5 3 -52.60461 0.00010 + 108 Torsion 2 1 5 4 88.54120 0.00007 + 109 Torsion 2 1 5 6 39.59789 0.00002 + 110 Torsion 2 1 5 8 -30.15073 0.00005 + 111 Torsion 2 1 6 4 -153.31661 0.00004 + 112 Torsion 2 1 6 5 -118.78653 -0.00002 + 113 Torsion 2 1 6 7 -34.56058 0.00007 + 114 Torsion 2 1 7 3 141.21487 -0.00004 + 115 Torsion 2 1 7 6 48.98322 0.00005 + 116 Torsion 2 1 7 8 118.75955 0.00002 + 117 Torsion 2 6 1 4 153.31661 -0.00004 + 118 Torsion 2 6 1 5 118.78653 0.00002 + 119 Torsion 2 6 1 7 34.56058 -0.00007 + 120 Torsion 2 6 4 5 92.01764 -0.00004 + 121 Torsion 2 6 5 3 31.25207 -0.00005 + 122 Torsion 2 6 5 4 -88.31111 -0.00007 + 123 Torsion 2 6 5 8 53.58126 -0.00010 + 124 Torsion 2 6 7 3 -119.54569 -0.00002 + 125 Torsion 2 6 7 8 -141.88151 0.00004 + 126 Torsion 2 7 1 4 -88.59452 -0.00007 + 127 Torsion 2 7 1 5 -117.59428 -0.00001 + 128 Torsion 2 7 1 6 -48.98322 -0.00005 + 129 Torsion 2 7 3 5 -27.13751 -0.00000 + 130 Torsion 2 7 3 8 -90.81630 0.00002 + 131 Torsion 2 7 6 4 88.32378 0.00007 + 132 Torsion 2 7 6 5 117.42717 0.00001 + 133 Torsion 2 7 8 3 91.90424 -0.00002 + 134 Torsion 2 7 8 5 29.06731 0.00000 + 135 Torsion 3 5 1 4 -141.14581 0.00004 + 136 Torsion 3 5 1 6 -92.20250 0.00009 + 137 Torsion 3 5 1 7 -23.61865 0.00004 + 138 Torsion 3 5 4 6 -58.81463 0.00007 + 139 Torsion 3 5 6 4 119.56319 0.00002 + 140 Torsion 3 5 6 7 2.11852 0.00001 + 141 Torsion 3 5 8 7 62.85684 -0.00002 + 142 Torsion 3 7 1 4 52.62035 -0.00010 + 143 Torsion 3 7 1 5 23.62058 -0.00004 + 144 Torsion 3 7 1 6 92.23165 -0.00008 + 145 Torsion 3 7 2 6 58.84620 -0.00007 + 146 Torsion 3 7 6 4 -31.22191 0.00005 + 147 Torsion 3 7 6 5 -2.11852 -0.00001 + 148 Torsion 3 7 8 5 -62.83693 0.00002 + 149 Torsion 3 8 5 4 -91.94101 0.00002 + 150 Torsion 3 8 5 6 -113.42246 -0.00002 + 151 Torsion 3 8 7 6 113.40911 0.00002 + 152 Torsion 4 1 2 6 -19.05867 -0.00004 + 153 Torsion 4 1 2 7 91.72306 -0.00004 + 154 Torsion 4 1 5 6 -48.94331 -0.00005 + 155 Torsion 4 1 5 8 -118.69193 -0.00002 + 156 Torsion 4 1 6 5 34.53008 -0.00007 + 157 Torsion 4 1 6 7 118.75603 0.00002 + 158 Torsion 4 1 7 6 -39.61130 -0.00002 + 159 Torsion 4 1 7 8 30.16503 -0.00005 + 160 Torsion 4 5 1 6 48.94331 0.00005 + 161 Torsion 4 5 1 7 117.52716 0.00001 + 162 Torsion 4 5 3 7 27.10605 -0.00000 + 163 Torsion 4 5 3 8 90.76198 -0.00002 + 164 Torsion 4 5 6 7 -117.44467 -0.00001 + 165 Torsion 4 5 8 7 -29.08418 -0.00000 + 166 Torsion 4 6 1 5 -34.53008 0.00007 + 167 Torsion 4 6 1 7 -118.75603 -0.00002 + 168 Torsion 4 6 2 7 -92.00317 0.00004 + 169 Torsion 4 6 5 8 141.89237 -0.00004 + 170 Torsion 4 6 7 8 -53.55773 0.00010 + 171 Torsion 5 1 2 6 -52.18157 0.00002 + 172 Torsion 5 1 2 7 58.60017 0.00002 + 173 Torsion 5 1 4 6 110.84523 -0.00000 + 174 Torsion 5 1 6 7 84.22595 0.00009 + 175 Torsion 5 1 7 6 -68.61106 0.00004 + 176 Torsion 5 1 7 8 1.16527 0.00001 + 177 Torsion 5 3 7 6 3.98464 0.00003 + 178 Torsion 5 3 7 8 63.67880 -0.00002 + 179 Torsion 5 3 8 7 -135.37360 -0.00014 + 180 Torsion 5 4 1 6 -110.84523 0.00000 + 181 Torsion 5 4 1 7 -58.65662 -0.00002 + 182 Torsion 5 4 6 7 58.77652 0.00003 + 183 Torsion 5 6 1 7 -84.22595 -0.00009 + 184 Torsion 5 6 2 7 -58.79174 -0.00003 + 185 Torsion 5 6 7 8 -24.45434 0.00004 + 186 Torsion 5 8 3 7 135.37360 0.00014 + 187 Torsion 5 8 7 6 50.57218 0.00004 + 188 Torsion 6 1 2 7 110.78174 -0.00000 + 189 Torsion 6 1 5 8 -69.74862 0.00003 + 190 Torsion 6 1 7 8 69.77633 -0.00003 + 191 Torsion 6 2 1 7 -110.78174 0.00000 + 192 Torsion 6 2 7 8 34.82061 -0.00000 + 193 Torsion 6 4 1 7 52.18861 -0.00002 + 194 Torsion 6 4 5 8 -34.79829 0.00000 + 195 Torsion 6 5 1 7 68.58385 -0.00004 + 196 Torsion 6 5 3 7 -3.98377 -0.00003 + 197 Torsion 6 5 3 8 59.67215 -0.00004 + 198 Torsion 6 5 8 7 -50.56563 -0.00004 + 199 Torsion 6 7 3 8 -59.69415 0.00004 + 200 Torsion 7 1 5 8 -1.16477 -0.00001 + 201 Torsion 7 3 5 8 -63.65592 0.00002 + 202 Torsion 7 6 5 8 24.44771 -0.00004 + + Restricting large step in mode 1 eval= 8.0D-04 step= 3.6D-01 new= 3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -28708,9 +47142,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -28719,15 +47153,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -28735,7 +47169,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -28747,1958 +47181,3199 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 392.3 - Time prior to 1st pass: 392.3 + Time after variat. SCF: 73.8 + Time prior to 1st pass: 73.8 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000044959321 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 14.999995820757 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589456912 -5.41D+01 5.77D-05 5.51D-06 396.9 - 3.58D-05 3.98D-06 - Grid integrated density: 15.000044986215 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9589500222 -4.33D-06 2.93D-05 1.10D-06 401.5 - 3.39D-06 1.12D-07 - Grid integrated density: 15.000044997656 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9589504783 -4.56D-07 1.14D-05 1.15D-07 406.0 - 1.39D-06 1.73D-08 - Grid integrated density: 15.000045002889 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9589505835 -1.05D-07 7.77D-06 2.93D-08 410.6 - 5.89D-07 2.42D-09 + d= 0,ls=0.0,diis 1 -31.9588252533 -5.40D+01 2.39D-04 7.05D-05 74.3 + 1.70D-04 4.38D-05 + Grid integrated density: 14.999995806351 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9588861702 -6.09D-05 1.58D-04 1.45D-05 74.9 + 1.59D-05 2.03D-06 + Grid integrated density: 14.999995795475 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9588924505 -6.28D-06 4.77D-05 1.58D-06 75.4 + 5.24D-06 3.53D-07 + Grid integrated density: 14.999995792996 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9588939228 -1.47D-06 3.42D-05 4.95D-07 76.0 + 2.56D-06 1.27D-07 + Grid integrated density: 14.999995791117 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9588941825 -2.60D-07 7.69D-06 2.24D-08 76.5 + 8.91D-07 3.53D-09 + Grid integrated density: 14.999995790711 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9588941941 -1.16D-08 1.58D-06 3.70D-10 77.1 + 1.85D-07 2.97D-10 + Grid integrated density: 14.999995790730 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 7 -31.9588941948 -6.98D-10 7.57D-07 5.45D-11 77.6 + 1.20D-07 2.13D-11 - Total DFT energy = -31.958950583535 - One electron energy = -83.000464860606 - Coulomb energy = 37.382906966561 - Exchange-Corr. energy = -8.433626226665 - Nuclear repulsion energy = 22.092233537175 + Total DFT energy = -31.958894194776 + One electron energy = -82.941613034515 + Coulomb energy = 37.349975345767 + Exchange-Corr. energy = -8.433551716257 + Nuclear repulsion energy = 22.066295210229 - Numeric. integr. density = 15.000045002889 + Numeric. integr. density = 14.999995790730 - Total iterative time = 18.4s + Total iterative time = 3.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285267D+00 - MO Center= 4.2D-01, 8.4D-01, -3.9D-01, r^2= 3.1D+00 + Vector 1 Occ=1.000000D+00 E=-2.285059D+00 + MO Center= 4.1D-01, 8.3D-01, -3.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.502791 5 Li s 118 0.362943 7 Li s - 61 0.325297 5 Li s 119 0.235123 7 Li s + 60 0.500976 5 Li s 118 0.365390 7 Li s + 61 0.324215 5 Li s 119 0.236754 7 Li s + 65 0.060171 5 Li s 86 -0.042223 5 Li dyy + 123 0.041024 7 Li s 83 -0.040773 5 Li dxx + 88 -0.040795 5 Li dzz 141 -0.029152 7 Li dxx - Vector 2 Occ=1.000000D+00 E=-2.285211D+00 - MO Center= -3.9D-01, 8.3D-01, 4.3D-01, r^2= 3.1D+00 + Vector 2 Occ=1.000000D+00 E=-2.285006D+00 + MO Center= -3.8D-01, 8.3D-01, 4.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.502979 7 Li s 60 -0.363204 5 Li s - 119 0.324505 7 Li s 61 -0.234022 5 Li s + 118 0.501163 7 Li s 60 -0.365646 5 Li s + 119 0.323438 7 Li s 61 -0.235692 5 Li s + 123 0.069131 7 Li s 65 -0.053289 5 Li s + 144 -0.047117 7 Li dyy 146 -0.042930 7 Li dzz + 141 -0.042268 7 Li dxx 86 0.036072 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.269176D+00 - MO Center= -3.9D-01, -1.2D+00, -3.9D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.270015D+00 + MO Center= -1.5D-01, -1.2D+00, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.517369 1 Li s 89 0.341540 6 Li s - 2 0.334146 1 Li s 90 0.221735 6 Li s + 1 0.467799 1 Li s 89 0.406729 6 Li s + 2 0.302503 1 Li s 90 0.263459 6 Li s + 6 0.068657 1 Li s 94 0.063738 6 Li s + 24 -0.040674 1 Li dxx 29 -0.040682 1 Li dzz + 27 -0.040125 1 Li dyy 115 -0.035096 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.268534D+00 - MO Center= 3.5D-01, -1.2D+00, 3.3D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.269411D+00 + MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.518035 6 Li s 1 -0.342554 1 Li s - 90 0.331806 6 Li s 2 -0.218284 1 Li s - 102 0.206197 6 Li s 14 -0.204317 1 Li s + 89 0.468601 6 Li s 1 -0.407653 1 Li s + 90 0.299755 6 Li s 2 -0.260335 1 Li s + 14 -0.210753 1 Li s 102 0.211198 6 Li s + 98 0.070496 6 Li s 10 -0.066388 1 Li s + 112 -0.048210 6 Li dxx 117 -0.047878 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.697493D-01 - MO Center= 3.8D-02, 1.5D+00, 4.5D-02, r^2= 9.6D-01 + Vector 5 Occ=1.000000D+00 E=-6.713340D-01 + MO Center= 3.6D-02, 1.5D+00, 4.4D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229039 3 H s 148 0.228627 8 H s - 40 0.195030 3 H s 147 0.194961 8 H s - 42 0.168617 3 H s 149 0.168397 8 H s + 41 0.229154 3 H s 148 0.228853 8 H s + 40 0.195653 3 H s 147 0.195576 8 H s + 42 0.168133 3 H s 149 0.167977 8 H s + 69 0.146052 5 Li s 127 0.146074 7 Li s + 43 -0.104488 3 H s 65 0.101338 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.677487D-01 - MO Center= -1.6D-02, -7.7D-01, -2.0D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.678279D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.228861 2 H s 52 0.228991 4 H s - 6 0.203330 1 Li s 94 0.201318 6 Li s - 31 0.181074 2 H s 51 0.181213 4 H s + 32 0.229324 2 H s 52 0.229478 4 H s + 6 0.203975 1 Li s 94 0.202515 6 Li s + 31 0.181111 2 H s 51 0.181239 4 H s + 30 0.144449 2 H s 50 0.144553 4 H s + 65 0.123286 5 Li s 123 0.123200 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.195423D-01 - MO Center= -1.8D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.207969D-01 + MO Center= -1.7D-02, -8.2D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.240284 2 H s 52 -0.240115 4 H s - 31 0.204146 2 H s 51 -0.204033 4 H s - 65 -0.162904 5 Li s 123 0.163030 7 Li s - 30 0.159703 2 H s 50 -0.159613 4 H s + 32 0.239699 2 H s 52 -0.239540 4 H s + 31 0.204147 2 H s 51 -0.204030 4 H s + 65 -0.163577 5 Li s 123 0.163650 7 Li s + 30 0.159622 2 H s 50 -0.159537 4 H s + 63 0.061808 5 Li py 121 -0.061731 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.801107D-01 - MO Center= 2.1D-02, 8.6D-01, 2.5D-02, r^2= 5.6D+00 + Vector 8 Occ=1.000000D+00 E=-2.788178D-01 + MO Center= 1.7D-02, 8.4D-01, 2.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.444944 3 H s 149 -0.445579 8 H s - 150 -0.446226 8 H s 43 0.440222 3 H s - 98 -0.276381 6 Li s 10 0.269139 1 Li s - 94 -0.251238 6 Li s 6 0.246637 1 Li s + 150 -0.444923 8 H s 42 0.441283 3 H s + 43 0.440583 3 H s 149 -0.442040 8 H s + 98 -0.281226 6 Li s 10 0.276446 1 Li s + 94 -0.256158 6 Li s 6 0.253919 1 Li s + 41 0.119784 3 H s 148 -0.119996 8 H s - Vector 9 Occ=0.000000D+00 E=-1.501538D-01 - MO Center= 1.4D-02, 5.0D-01, 1.4D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.501754D-01 + MO Center= 1.4D-02, 4.8D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.495709 6 Li s 98 0.475397 6 Li s - 10 0.447296 1 Li s 14 0.431715 1 Li s - 73 -0.430252 5 Li s 131 -0.430372 7 Li s - 33 -0.412315 2 H s 53 -0.412611 4 H s - 69 0.338938 5 Li s 127 0.338241 7 Li s + 102 0.484619 6 Li s 98 0.471483 6 Li s + 10 0.448799 1 Li s 14 0.446136 1 Li s + 73 -0.431721 5 Li s 131 -0.432089 7 Li s + 33 -0.412441 2 H s 53 -0.412756 4 H s + 69 0.340590 5 Li s 127 0.339892 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.328244D-01 - MO Center= 2.9D-02, 1.6D+00, 3.8D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.329499D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.073880 5 Li s 127 -1.073836 7 Li s - 65 0.422635 5 Li s 123 -0.422573 7 Li s - 33 0.306698 2 H s 53 -0.306259 4 H s - 73 0.303781 5 Li s 131 -0.303573 7 Li s - 67 0.152894 5 Li py 125 -0.153158 7 Li py + 69 1.071393 5 Li s 127 -1.071632 7 Li s + 65 0.420575 5 Li s 123 -0.420587 7 Li s + 33 0.305890 2 H s 53 -0.305486 4 H s + 73 0.304777 5 Li s 131 -0.304392 7 Li s + 67 0.154605 5 Li py 125 -0.154826 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.260120D-01 - MO Center= -3.2D-02, -2.2D+00, -4.3D-02, r^2= 7.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.267991D-01 + MO Center= -3.5D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.486045 5 Li s 127 0.486110 7 Li s - 10 -0.292465 1 Li s 98 -0.293379 6 Li s - 65 0.276410 5 Li s 123 0.276408 7 Li s - 33 -0.256450 2 H s 53 -0.256415 4 H s - 43 -0.212103 3 H s 8 0.189601 1 Li py + 69 0.483242 5 Li s 127 0.483218 7 Li s + 10 -0.297747 1 Li s 98 -0.294024 6 Li s + 65 0.274273 5 Li s 123 0.274247 7 Li s + 33 -0.250082 2 H s 53 -0.250203 4 H s + 43 -0.203281 3 H s 8 0.189993 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.196710D-01 - MO Center= -1.0D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.196896D-01 + MO Center= -7.7D-02, -1.0D+00, -8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.166667 3 H s 150 -1.169395 8 H s - 10 -0.895041 1 Li s 98 0.827701 6 Li s - 149 -0.431971 8 H s 42 0.429610 3 H s - 6 -0.361872 1 Li s 94 0.343606 6 Li s - 14 -0.302935 1 Li s 102 0.255916 6 Li s + 43 1.181017 3 H s 150 -1.183237 8 H s + 10 -0.870294 1 Li s 98 0.820349 6 Li s + 42 0.431325 3 H s 149 -0.433440 8 H s + 6 -0.356731 1 Li s 94 0.343261 6 Li s + 14 -0.273734 1 Li s 102 0.245499 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.180663D-01 - MO Center= 2.6D-03, 2.1D-01, 1.9D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.183713D-01 + MO Center= 4.0D-03, 2.0D-01, 7.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242438 7 Li px 66 0.240525 5 Li px - 68 0.238653 5 Li pz 126 -0.236773 7 Li pz - 70 0.178705 5 Li px 128 -0.178232 7 Li px - 72 0.175250 5 Li pz 130 -0.175758 7 Li pz + 124 -0.241411 7 Li px 66 0.239733 5 Li px + 68 0.237697 5 Li pz 126 -0.235710 7 Li pz + 70 0.177261 5 Li px 128 -0.177970 7 Li px + 72 0.175274 5 Li pz 130 -0.174273 7 Li pz + 97 -0.148606 6 Li pz 9 0.147739 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.110242D-01 - MO Center= 7.9D-02, 7.0D-01, 8.2D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.112364D-01 + MO Center= 6.0D-02, 6.9D-01, 6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.910332 6 Li s 10 0.869661 1 Li s - 73 -0.700778 5 Li s 131 -0.699920 7 Li s - 14 0.667724 1 Li s 102 0.653622 6 Li s - 69 -0.496960 5 Li s 127 -0.497233 7 Li s - 33 -0.492910 2 H s 53 -0.493218 4 H s + 98 0.895114 6 Li s 10 0.867824 1 Li s + 73 -0.699734 5 Li s 131 -0.700009 7 Li s + 14 0.664809 1 Li s 102 0.655209 6 Li s + 69 -0.494340 5 Li s 127 -0.495022 7 Li s + 33 -0.491435 2 H s 53 -0.491854 4 H s - Vector 15 Occ=0.000000D+00 E=-7.518100D-02 - MO Center= 4.0D-02, 1.5D+00, 4.4D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.531534D-02 + MO Center= 4.0D-02, 1.5D+00, 3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.552988 2 H s 53 -0.552784 4 H s - 98 0.544184 6 Li s 10 0.520215 1 Li s - 73 0.406284 5 Li s 131 0.407007 7 Li s - 14 -0.374264 1 Li s 65 -0.275196 5 Li s - 102 -0.276182 6 Li s 123 -0.275430 7 Li s + 33 -0.547936 2 H s 53 -0.547404 4 H s + 98 0.521582 6 Li s 10 0.504720 1 Li s + 131 0.449169 7 Li s 73 0.446390 5 Li s + 14 -0.401064 1 Li s 102 -0.331305 6 Li s + 65 -0.272746 5 Li s 123 -0.273485 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.960624D-02 - MO Center= -1.5D-02, -7.0D-01, -1.5D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.991267D-02 + MO Center= -1.6D-02, -6.9D-01, -1.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.932274 5 Li s 131 -0.929423 7 Li s - 69 -0.320589 5 Li s 127 0.320553 7 Li s - 33 0.314026 2 H s 53 -0.314265 4 H s - 65 -0.304633 5 Li s 123 0.304235 7 Li s - 75 -0.302557 5 Li py 133 0.301865 7 Li py + 73 0.987252 5 Li s 131 -0.985560 7 Li s + 69 -0.318565 5 Li s 127 0.318246 7 Li s + 33 0.315471 2 H s 53 -0.317038 4 H s + 65 -0.301849 5 Li s 75 -0.303031 5 Li py + 133 0.302666 7 Li py 123 0.301120 7 Li s - Vector 17 Occ=0.000000D+00 E=-6.014570D-02 - MO Center= 2.3D-02, 1.7D+00, 3.0D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.012279D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.585963 6 Li s 10 1.577697 1 Li s - 14 0.822840 1 Li s 102 -0.813747 6 Li s - 150 0.524353 8 H s 43 -0.501700 3 H s - 99 0.343896 6 Li px 101 0.338788 6 Li pz - 11 0.333708 1 Li px 94 -0.333630 6 Li s + 10 1.599473 1 Li s 98 -1.606247 6 Li s + 150 0.529812 8 H s 43 -0.512217 3 H s + 14 0.473308 1 Li s 102 -0.472619 6 Li s + 99 0.348572 6 Li px 11 0.341392 1 Li px + 101 0.343071 6 Li pz 13 0.335472 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.065612D-02 - MO Center= 1.4D-02, -2.8D-01, 1.1D-02, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.051624D-02 + MO Center= 5.4D-03, -3.2D-01, 1.4D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.840562 5 Li s 131 1.840533 7 Li s - 102 -1.083450 6 Li s 14 -0.852001 1 Li s - 104 -0.507285 6 Li py 103 0.466614 6 Li px - 15 -0.454740 1 Li px 105 0.456123 6 Li pz - 17 -0.449718 1 Li pz 16 -0.446781 1 Li py + 73 1.935800 5 Li s 131 1.937922 7 Li s + 102 -1.115610 6 Li s 14 -1.006380 1 Li s + 104 -0.509875 6 Li py 15 -0.462951 1 Li px + 16 -0.459672 1 Li py 17 -0.458255 1 Li pz + 103 0.459011 6 Li px 105 0.449113 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.459340D-02 - MO Center= -2.4D-02, 4.3D-01, 5.8D-03, r^2= 5.0D+01 + Vector 19 Occ=0.000000D+00 E=-4.471061D-02 + MO Center= 2.4D-03, -1.7D-02, -2.3D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -0.953567 7 Li s 134 0.944271 7 Li pz - 76 0.938744 5 Li pz 132 -0.926927 7 Li px - 74 -0.917121 5 Li px 73 0.897789 5 Li s - 127 -0.687513 7 Li s 69 0.682529 5 Li s - 15 0.599811 1 Li px 17 -0.594607 1 Li pz + 76 -0.819444 5 Li pz 74 0.805746 5 Li px + 134 -0.808988 7 Li pz 132 0.801573 7 Li px + 17 0.692477 1 Li pz 15 -0.672354 1 Li px + 105 0.675334 6 Li pz 103 -0.662468 6 Li px + 69 -0.656146 5 Li s 127 0.651785 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.427793D-02 - MO Center= -1.8D-01, -3.8D+00, -2.3D-01, r^2= 5.5D+01 + Vector 20 Occ=0.000000D+00 E=-4.418638D-02 + MO Center= -1.7D-01, -3.8D+00, -1.6D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.419866 1 Li s 73 -7.997884 5 Li s - 131 -7.960579 7 Li s 102 7.508443 6 Li s - 16 2.207293 1 Li py 104 2.021653 6 Li py - 75 1.164992 5 Li py 133 1.148027 7 Li py - 134 1.137615 7 Li pz 74 1.126224 5 Li px + 14 8.116075 1 Li s 73 -7.794878 5 Li s + 131 -7.811522 7 Li s 102 7.471162 6 Li s + 16 2.144678 1 Li py 104 2.028083 6 Li py + 75 1.118223 5 Li py 133 1.109786 7 Li py + 134 1.109422 7 Li pz 74 1.080454 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.298961D-02 - MO Center= 1.0D-02, -3.5D+00, -4.7D-03, r^2= 4.1D+01 + Vector 21 Occ=0.000000D+00 E=-4.279054D-02 + MO Center= -1.2D-02, -3.4D+00, -3.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.708785 6 Li s 14 11.083019 1 Li s - 104 -2.479440 6 Li py 16 2.188183 1 Li py - 43 -2.153733 3 H s 150 2.151419 8 H s - 15 1.508023 1 Li px 17 1.461419 1 Li pz - 103 1.431541 6 Li px 10 1.407150 1 Li s + 102 -10.844631 6 Li s 14 10.437493 1 Li s + 104 -2.418217 6 Li py 43 -2.247504 3 H s + 150 2.245905 8 H s 16 2.189691 1 Li py + 10 1.431336 1 Li s 98 -1.424019 6 Li s + 15 1.370278 1 Li px 17 1.375633 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.239414D-02 - MO Center= 1.2D-02, 1.4D+00, 2.5D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.229106D-02 + MO Center= 3.2D-02, 1.9D+00, 3.9D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.222607 5 Li s 131 -11.222081 7 Li s - 75 -2.458718 5 Li py 133 2.445396 7 Li py - 17 1.541049 1 Li pz 105 1.519355 6 Li pz - 15 -1.475890 1 Li px 103 -1.458636 6 Li px - 134 1.412319 7 Li pz 74 -1.362280 5 Li px + 73 11.196380 5 Li s 131 -11.186095 7 Li s + 75 -2.449047 5 Li py 133 2.433168 7 Li py + 134 1.469148 7 Li pz 15 -1.443539 1 Li px + 17 1.447287 1 Li pz 74 -1.444264 5 Li px + 105 1.441198 6 Li pz 103 -1.433497 6 Li px - Vector 23 Occ=0.000000D+00 E=-3.987293D-02 - MO Center= 3.7D-03, 1.8D+00, 1.1D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.979277D-02 + MO Center= 2.4D-02, 1.9D+00, 3.7D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.693457 1 Li s 73 -5.705410 5 Li s - 131 -5.672969 7 Li s 102 5.608097 6 Li s - 75 1.784233 5 Li py 133 1.768045 7 Li py - 15 1.103244 1 Li px 134 1.104733 7 Li pz - 17 1.085139 1 Li pz 74 1.076321 5 Li px + 131 -6.037623 7 Li s 14 6.004886 1 Li s + 73 -6.031240 5 Li s 102 5.990890 6 Li s + 75 1.815628 5 Li py 133 1.806160 7 Li py + 134 1.175047 7 Li pz 74 1.148810 5 Li px + 76 -1.105594 5 Li pz 132 -1.099067 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.894489D-02 - MO Center= 7.4D-03, 3.4D-01, 9.7D-03, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.877521D-02 + MO Center= 5.3D-03, 4.1D-01, 7.9D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.918665 7 Li px 74 0.909995 5 Li px - 76 0.899542 5 Li pz 134 -0.890642 7 Li pz - 105 -0.513883 6 Li pz 103 0.499120 6 Li px - 17 0.493089 1 Li pz 15 -0.480354 1 Li px + 132 -0.941609 7 Li px 74 0.931559 5 Li px + 76 0.927907 5 Li pz 134 -0.917798 7 Li pz + 105 -0.454787 6 Li pz 103 0.447147 6 Li px + 17 0.444015 1 Li pz 15 -0.440563 1 Li px + 66 -0.104363 5 Li px 124 0.103879 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.764013D-02 - MO Center= 1.8D-02, -7.3D-01, 1.3D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.766575D-02 + MO Center= -3.9D-04, -8.3D-01, -4.0D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.684998 6 Li pz 103 -2.645515 6 Li px - 17 -2.617126 1 Li pz 15 2.576728 1 Li px - 132 -1.842474 7 Li px 74 1.812366 5 Li px - 76 1.806464 5 Li pz 134 -1.776370 7 Li pz - 101 0.766699 6 Li pz 13 -0.755578 1 Li pz + 105 2.636627 6 Li pz 17 -2.605593 1 Li pz + 103 -2.594957 6 Li px 15 2.562950 1 Li px + 74 1.753534 5 Li px 132 -1.761778 7 Li px + 76 1.737255 5 Li pz 134 -1.726117 7 Li pz + 101 0.779044 6 Li pz 13 -0.772151 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.510197D-02 - MO Center= 3.3D-02, -2.2D-01, 3.2D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.511168D-02 + MO Center= 1.6D-02, -2.3D-01, 1.6D-02, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.389466 6 Li s 14 17.239304 1 Li s - 103 4.224845 6 Li px 105 4.168065 6 Li pz - 15 4.126854 1 Li px 17 4.048942 1 Li pz - 16 -2.294623 1 Li py 104 2.016280 6 Li py - 74 -1.347608 5 Li px 132 -1.334519 7 Li px + 14 17.239193 1 Li s 102 -17.262506 6 Li s + 103 4.168687 6 Li px 105 4.114219 6 Li pz + 15 4.089510 1 Li px 17 4.011114 1 Li pz + 16 -2.225339 1 Li py 104 1.929549 6 Li py + 74 -1.307430 5 Li px 132 -1.309830 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.299271D-02 - MO Center= 2.6D-02, 1.3D+00, 3.0D-02, r^2= 7.0D+01 + Vector 27 Occ=0.000000D+00 E=-3.294463D-02 + MO Center= 3.3D-02, 1.6D+00, 2.0D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.741369 1 Li s 73 -9.391474 5 Li s - 131 -9.373342 7 Li s 102 8.927456 6 Li s - 75 2.457265 5 Li py 133 2.450936 7 Li py - 16 1.054634 1 Li py 104 0.998857 6 Li py - 10 -0.863542 1 Li s 33 0.866581 2 H s + 14 7.961465 1 Li s 131 -7.638571 7 Li s + 73 -7.583475 5 Li s 102 7.241017 6 Li s + 75 2.143348 5 Li py 133 2.137856 7 Li py + 10 -1.139229 1 Li s 98 -1.061803 6 Li s + 33 1.025024 2 H s 53 1.022201 4 H s - Vector 28 Occ=0.000000D+00 E=-3.178024D-02 - MO Center= -1.4D-02, -1.5D-01, -6.6D-03, r^2= 7.7D+01 + Vector 28 Occ=0.000000D+00 E=-3.172072D-02 + MO Center= -1.7D-02, -2.5D-01, 4.3D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.442206 5 Li s 131 -19.208716 7 Li s - 76 3.916192 5 Li pz 134 3.879895 7 Li pz - 74 -3.840669 5 Li px 132 -3.813943 7 Li px - 33 0.903071 2 H s 53 -0.892304 4 H s - 133 -0.632117 7 Li py 75 0.548711 5 Li py + 73 20.022057 5 Li s 131 -19.924575 7 Li s + 76 3.940803 5 Li pz 134 3.914878 7 Li pz + 74 -3.875887 5 Li px 132 -3.877500 7 Li px + 33 0.891592 2 H s 53 -0.891905 4 H s + 15 -0.644493 1 Li px 103 -0.641483 6 Li px - Vector 29 Occ=0.000000D+00 E=-3.133648D-02 - MO Center= -1.3D-01, -1.3D+00, -1.4D-01, r^2= 3.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.152124D-02 + MO Center= -1.6D-01, -1.3D+00, -1.6D-01, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.558835 6 Li s 14 -6.992748 1 Li s - 43 -5.242236 3 H s 150 5.231239 8 H s - 104 3.269192 6 Li py 10 2.849250 1 Li s - 16 -2.554931 1 Li py 131 -2.528975 7 Li s - 98 -2.274917 6 Li s 73 -2.124785 5 Li s + 102 13.168712 6 Li s 14 -8.372529 1 Li s + 43 -5.269392 3 H s 150 5.247704 8 H s + 104 3.306680 6 Li py 10 2.806104 1 Li s + 73 -2.611773 5 Li s 16 -2.553001 1 Li py + 131 -2.278111 7 Li s 98 -2.220156 6 Li s - Vector 30 Occ=0.000000D+00 E=-3.114026D-02 - MO Center= 1.5D-01, 4.7D-01, 1.5D-01, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E=-3.143402D-02 + MO Center= 1.7D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.439535 1 Li s 131 -13.293881 7 Li s - 73 -13.145287 5 Li s 102 12.069194 6 Li s - 75 2.589947 5 Li py 98 2.573792 6 Li s - 133 2.556996 7 Li py 134 2.044454 7 Li pz - 10 1.976303 1 Li s 16 1.955427 1 Li py + 14 16.373774 1 Li s 131 -15.609785 7 Li s + 73 -15.466902 5 Li s 102 13.838546 6 Li s + 75 3.012561 5 Li py 133 2.989233 7 Li py + 98 2.540825 6 Li s 16 2.381003 1 Li py + 134 2.198960 7 Li pz 74 2.128042 5 Li px - Vector 31 Occ=0.000000D+00 E=-2.738561D-02 - MO Center= 6.0D-02, 2.3D+00, 7.0D-02, r^2= 8.7D+01 + Vector 31 Occ=0.000000D+00 E=-2.714247D-02 + MO Center= 4.2D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 75.853358 1 Li s 102 -76.004256 6 Li s - 15 8.895607 1 Li px 17 8.783586 1 Li pz - 103 8.729930 6 Li px 105 8.565112 6 Li pz - 104 -5.713182 6 Li py 16 5.128338 1 Li py - 132 3.273681 7 Li px 74 3.252231 5 Li px + 14 76.103774 1 Li s 102 -76.122393 6 Li s + 15 8.931595 1 Li px 17 8.812757 1 Li pz + 103 8.746560 6 Li px 105 8.578396 6 Li pz + 104 -5.677712 6 Li py 16 5.042895 1 Li py + 74 3.239652 5 Li px 132 3.249057 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.302917D-02 - MO Center= -4.5D-02, -2.3D+00, -5.9D-02, r^2= 5.4D+01 + Vector 32 Occ=0.000000D+00 E=-2.358673D-02 + MO Center= -4.4D-02, -2.4D+00, -5.6D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 39.188336 6 Li s 73 -38.120474 5 Li s - 14 37.693639 1 Li s 131 -37.822735 7 Li s - 104 7.233434 6 Li py 16 6.994222 1 Li py - 75 5.861038 5 Li py 133 5.759770 7 Li py - 134 3.603937 7 Li pz 74 3.535907 5 Li px + 102 38.470084 6 Li s 14 37.542726 1 Li s + 73 -37.519798 5 Li s 131 -37.498206 7 Li s + 104 7.174396 6 Li py 16 6.915652 1 Li py + 75 5.730863 5 Li py 133 5.690066 7 Li py + 15 3.533768 1 Li px 134 3.544360 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.196908D-02 - MO Center= -6.5D-02, -2.0D+00, -7.5D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.202213D-02 + MO Center= -5.3D-02, -1.9D+00, -6.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -27.181795 7 Li s 73 26.847428 5 Li s - 133 6.159771 7 Li py 75 -6.122542 5 Li py - 17 4.386453 1 Li pz 15 -4.299679 1 Li px - 105 4.261504 6 Li pz 103 -4.234525 6 Li px - 69 2.797948 5 Li s 127 -2.805873 7 Li s + 73 28.059717 5 Li s 131 -28.134206 7 Li s + 75 -6.282981 5 Li py 133 6.279365 7 Li py + 17 4.457191 1 Li pz 15 -4.375183 1 Li px + 105 4.382641 6 Li pz 103 -4.313688 6 Li px + 69 2.814947 5 Li s 127 -2.816697 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.699627D-02 - MO Center= 7.0D-03, -3.7D-01, 5.4D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.678558D-02 + MO Center= 1.6D-03, -3.6D-01, 1.4D-04, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.137648 6 Li pz 103 -5.062796 6 Li px - 17 -4.961880 1 Li pz 15 4.883677 1 Li px - 132 -3.758880 7 Li px 76 3.696096 5 Li pz - 74 3.591436 5 Li px 134 -3.523934 7 Li pz - 13 1.012622 1 Li pz 101 -1.012963 6 Li pz + 105 5.146919 6 Li pz 103 -5.071824 6 Li px + 17 -5.042580 1 Li pz 15 4.955295 1 Li px + 132 -3.723481 7 Li px 76 3.665842 5 Li pz + 74 3.645782 5 Li px 134 -3.585868 7 Li pz + 101 -1.007924 6 Li pz 13 1.000904 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.456444D-02 - MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.453431D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.799923 1 Li s 102 -22.444873 6 Li s - 103 5.805365 6 Li px 105 5.725987 6 Li pz - 15 5.649372 1 Li px 17 5.515418 1 Li pz - 16 -5.223829 1 Li py 104 4.898226 6 Li py - 76 -2.268728 5 Li pz 132 -2.264248 7 Li px + 14 23.275431 1 Li s 102 -23.075207 6 Li s + 103 5.891985 6 Li px 105 5.831450 6 Li pz + 15 5.724436 1 Li px 17 5.608607 1 Li pz + 16 -5.292796 1 Li py 104 4.895456 6 Li py + 132 -2.301743 7 Li px 74 -2.271141 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.307281D-02 - MO Center= 3.8D-02, 1.2D+00, 2.8D-02, r^2= 7.6D+01 + Vector 36 Occ=0.000000D+00 E=-1.344249D-02 + MO Center= 2.3D-02, 1.0D+00, 2.2D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.353557 5 Li s 131 -46.222915 7 Li s - 134 7.542329 7 Li pz 74 -7.427935 5 Li px - 76 7.303679 5 Li pz 132 -7.204395 7 Li px - 75 -4.959683 5 Li py 133 4.862298 7 Li py - 17 2.467486 1 Li pz 105 2.432949 6 Li pz + 73 44.737527 5 Li s 131 -44.732219 7 Li s + 134 7.413113 7 Li pz 74 -7.272775 5 Li px + 76 7.199314 5 Li pz 132 -7.099081 7 Li px + 75 -4.655143 5 Li py 133 4.579265 7 Li py + 17 2.254117 1 Li pz 15 -2.236157 1 Li px - Vector 37 Occ=0.000000D+00 E=-1.164627D-02 - MO Center= 2.7D-02, 1.4D+00, 3.2D-02, r^2= 4.2D+01 + Vector 37 Occ=0.000000D+00 E=-1.158453D-02 + MO Center= 3.3D-02, 1.5D+00, 3.1D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.651234 5 Li s 131 -14.624559 7 Li s - 69 -7.347778 5 Li s 127 7.345761 7 Li s - 75 -3.810261 5 Li py 33 -3.784253 2 H s - 53 3.777503 4 H s 133 3.792519 7 Li py - 71 2.612703 5 Li py 129 -2.595056 7 Li py + 73 16.426231 5 Li s 131 -16.281376 7 Li s + 69 -7.296194 5 Li s 127 7.288454 7 Li s + 75 -4.013323 5 Li py 133 3.973532 7 Li py + 33 -3.853907 2 H s 53 3.846271 4 H s + 71 2.601292 5 Li py 129 -2.584853 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.021985D-02 - MO Center= -7.3D-02, -1.9D+00, -8.0D-02, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.055474D-02 + MO Center= -4.7D-02, -1.6D+00, -5.6D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.529723 1 Li s 131 -27.826620 7 Li s - 73 -27.659440 5 Li s 102 26.956877 6 Li s - 104 5.471531 6 Li py 16 5.288796 1 Li py - 33 4.233049 2 H s 53 4.237749 4 H s - 75 3.955162 5 Li py 133 3.944637 7 Li py + 14 32.147627 1 Li s 73 -31.351991 5 Li s + 131 -31.374083 7 Li s 102 30.626062 6 Li s + 104 6.022589 6 Li py 16 5.845333 1 Li py + 75 4.634490 5 Li py 133 4.607832 7 Li py + 33 4.193888 2 H s 53 4.206104 4 H s - Vector 39 Occ=0.000000D+00 E=-9.090810D-03 - MO Center= 5.2D-02, 2.7D+00, 8.5D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-9.071227D-03 + MO Center= 4.4D-02, 2.5D+00, 7.1D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.358120 1 Li s 131 -21.145734 7 Li s - 73 -20.998029 5 Li s 102 20.013420 6 Li s - 69 5.349676 5 Li s 127 5.351565 7 Li s - 98 -4.352667 6 Li s 10 -4.109296 1 Li s - 75 3.963405 5 Li py 133 3.949668 7 Li py + 14 16.308758 1 Li s 131 -15.655799 7 Li s + 73 -15.559273 5 Li s 102 15.130497 6 Li s + 69 5.435654 5 Li s 127 5.454930 7 Li s + 98 -3.516160 6 Li s 10 -3.396068 1 Li s + 75 3.170032 5 Li py 133 3.159510 7 Li py - Vector 40 Occ=0.000000D+00 E= 3.282601D-05 - MO Center= 1.8D-02, -6.9D-01, 1.4D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 3.837404D-04 + MO Center= 5.2D-03, -7.0D-01, 1.8D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.976561 1 Li s 102 -103.359629 6 Li s - 15 12.836987 1 Li px 17 12.666967 1 Li pz - 103 12.567796 6 Li px 105 12.321004 6 Li pz - 10 10.270202 1 Li s 98 -9.656858 6 Li s - 104 -8.285794 6 Li py 16 7.304921 1 Li py + 14 103.980958 1 Li s 102 -104.272755 6 Li s + 15 12.915063 1 Li px 17 12.748115 1 Li pz + 103 12.650333 6 Li px 105 12.408937 6 Li pz + 10 10.282982 1 Li s 98 -9.957246 6 Li s + 104 -8.372263 6 Li py 16 7.345445 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.652906D-03 - MO Center= -6.5D-02, -1.7D+00, -7.2D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.487604D-03 + MO Center= -5.1D-02, -1.8D+00, -5.8D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.038924 6 Li s 73 -13.775749 5 Li s - 131 -13.794854 7 Li s 14 9.762459 1 Li s - 98 6.770713 6 Li s 69 -6.357502 5 Li s - 127 -6.360413 7 Li s 10 5.787971 1 Li s - 100 3.439247 6 Li py 12 3.267193 1 Li py + 102 15.424573 6 Li s 73 -13.247507 5 Li s + 131 -13.248983 7 Li s 14 11.299047 1 Li s + 98 6.600003 6 Li s 69 -6.409765 5 Li s + 127 -6.410281 7 Li s 10 6.111012 1 Li s + 100 3.425601 6 Li py 12 3.316326 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.138943D-02 - MO Center= 4.4D-03, 1.2D-01, 5.5D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.134548D-02 + MO Center= 3.0D-03, 1.0D-01, 3.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.930550 7 Li px 72 0.920273 5 Li pz - 70 0.891103 5 Li px 130 -0.881604 7 Li pz - 132 0.710254 7 Li px 76 -0.698174 5 Li pz - 74 -0.689254 5 Li px 134 0.673949 7 Li pz - 13 0.658860 1 Li pz 101 -0.659740 6 Li pz + 128 -0.917899 7 Li px 72 0.902364 5 Li pz + 70 0.896545 5 Li px 130 -0.880366 7 Li pz + 132 0.699811 7 Li px 74 -0.685548 5 Li px + 76 -0.688649 5 Li pz 134 0.675614 7 Li pz + 13 0.666185 1 Li pz 101 -0.665961 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.309479D-02 - MO Center= 1.8D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.287871D-02 + MO Center= 2.1D-02, 1.3D+00, 2.6D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.431047 5 Li s 131 -21.393864 7 Li s - 127 4.454490 7 Li s 69 -4.427885 5 Li s - 76 3.840168 5 Li pz 134 3.850786 7 Li pz - 74 -3.811049 5 Li px 132 -3.799166 7 Li px - 33 -3.154705 2 H s 53 3.149550 4 H s + 73 21.125109 5 Li s 131 -21.120451 7 Li s + 69 -4.436913 5 Li s 127 4.438192 7 Li s + 76 3.809466 5 Li pz 134 3.821829 7 Li pz + 74 -3.765482 5 Li px 132 -3.754966 7 Li px + 33 -3.175960 2 H s 53 3.176678 4 H s - Vector 44 Occ=0.000000D+00 E= 2.423003D-02 - MO Center= 6.3D-03, -9.1D-01, 1.6D-03, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.405195D-02 + MO Center= -1.6D-02, -9.3D-01, -2.0D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 56.200359 1 Li s 102 -56.394963 6 Li s - 98 -15.495145 6 Li s 10 15.410294 1 Li s - 15 5.985420 1 Li px 17 5.912456 1 Li pz - 103 5.855967 6 Li px 105 5.742623 6 Li pz - 11 5.046919 1 Li px 99 5.011866 6 Li px + 14 56.128441 1 Li s 102 -56.032356 6 Li s + 10 15.536904 1 Li s 98 -15.534553 6 Li s + 15 5.950013 1 Li px 17 5.878242 1 Li pz + 103 5.802567 6 Li px 105 5.690795 6 Li pz + 11 5.081482 1 Li px 13 5.012831 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.711610D-02 - MO Center= -2.3D-03, 3.3D-01, -5.4D-03, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.663306D-02 + MO Center= 9.4D-03, 3.4D-01, 9.3D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.375799 1 Li s 102 24.416346 6 Li s - 73 -24.023348 5 Li s 131 -24.078349 7 Li s - 69 -9.477119 5 Li s 127 -9.464559 7 Li s - 10 5.532563 1 Li s 98 5.470070 6 Li s - 104 4.286949 6 Li py 16 4.145535 1 Li py + 102 23.807280 6 Li s 14 23.479994 1 Li s + 73 -23.289911 5 Li s 131 -23.294235 7 Li s + 69 -9.459440 5 Li s 127 -9.456454 7 Li s + 98 5.633057 6 Li s 10 5.556348 1 Li s + 104 4.169532 6 Li py 16 4.022239 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.840735D-02 - MO Center= 2.8D-03, 3.3D-01, 1.5D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.799830D-02 + MO Center= 1.4D-02, 4.4D-01, 4.0D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.141051 5 Li s 127 5.130039 7 Li s - 102 -4.421421 6 Li s 14 -3.847246 1 Li s - 73 3.312348 5 Li s 131 3.228358 7 Li s - 98 -2.932537 6 Li s 10 -2.709739 1 Li s - 43 2.591659 3 H s 71 -2.497188 5 Li py + 69 4.338934 5 Li s 127 4.347189 7 Li s + 43 2.885552 3 H s 102 -2.892652 6 Li s + 150 2.797090 8 H s 98 -2.772326 6 Li s + 14 -2.695040 1 Li s 10 -2.607086 1 Li s + 71 -2.430117 5 Li py 129 -2.436115 7 Li py - Vector 47 Occ=0.000000D+00 E= 3.949589D-02 - MO Center= 1.4D-02, 3.6D-01, 6.0D-03, r^2= 3.6D+01 + Vector 47 Occ=0.000000D+00 E= 3.919744D-02 + MO Center= 1.1D-03, 3.6D-01, 1.6D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.238053 5 Li s 131 -28.277890 7 Li s - 33 -5.120763 2 H s 53 5.133192 4 H s - 75 -4.051263 5 Li py 133 4.021411 7 Li py - 127 -3.677799 7 Li s 69 3.655843 5 Li s - 134 3.246993 7 Li pz 74 -3.169044 5 Li px + 73 27.721344 5 Li s 131 -27.742417 7 Li s + 33 -5.104356 2 H s 53 5.104238 4 H s + 75 -4.002876 5 Li py 133 3.977816 7 Li py + 69 3.571375 5 Li s 127 -3.564376 7 Li s + 134 3.172981 7 Li pz 74 -3.104222 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.104220D-02 - MO Center= 2.8D-02, 6.6D-01, 3.1D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.092515D-02 + MO Center= 1.9D-02, 4.8D-01, 2.2D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.671095 5 Li s 127 8.668384 7 Li s - 102 -8.255274 6 Li s 14 -7.222300 1 Li s - 73 6.532177 5 Li s 131 6.528689 7 Li s - 43 -4.112705 3 H s 150 -4.066268 8 H s - 104 -1.907391 6 Li py 33 -1.776189 2 H s + 69 -9.029049 5 Li s 102 8.989366 6 Li s + 127 -9.029422 7 Li s 14 8.441049 1 Li s + 73 -7.461839 5 Li s 131 -7.431767 7 Li s + 43 3.880491 3 H s 150 3.849048 8 H s + 33 2.079766 2 H s 104 2.086454 6 Li py - Vector 49 Occ=0.000000D+00 E= 5.066354D-02 - MO Center= -2.4D-02, -1.3D-01, -2.5D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.064658D-02 + MO Center= -1.8D-02, -1.0D-01, -1.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -17.371605 1 Li s 10 16.806216 1 Li s - 98 -16.856712 6 Li s 102 16.623428 6 Li s - 43 -4.484418 3 H s 150 4.465987 8 H s - 100 -4.216356 6 Li py 12 3.958213 1 Li py - 16 -3.239660 1 Li py 104 3.174968 6 Li py + 14 -17.302937 1 Li s 10 17.207510 1 Li s + 98 -17.180381 6 Li s 102 16.757762 6 Li s + 43 -4.383331 3 H s 150 4.343435 8 H s + 100 -4.228108 6 Li py 12 3.983900 1 Li py + 16 -3.211264 1 Li py 104 3.195114 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.032093D-02 - MO Center= -1.7D-01, -4.7D-01, -1.7D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.030499D-02 + MO Center= -9.4D-02, -4.6D-01, -9.9D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.594861 1 Li pz 15 -2.545458 1 Li px - 13 -2.471060 1 Li pz 11 2.429701 1 Li px - 105 -2.331378 6 Li pz 103 2.302011 6 Li px - 101 2.118881 6 Li pz 99 -2.093235 6 Li px - 74 -1.830637 5 Li px 134 1.805202 7 Li pz + 17 2.551471 1 Li pz 15 -2.516789 1 Li px + 105 -2.416075 6 Li pz 13 -2.399524 1 Li pz + 11 2.365971 1 Li px 103 2.372512 6 Li px + 101 2.215197 6 Li pz 99 -2.173960 6 Li px + 74 -1.819269 5 Li px 134 1.790441 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.229429D-02 - MO Center= 1.3D-01, -1.7D+00, 1.1D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.213642D-02 + MO Center= 5.4D-02, -1.8D+00, 4.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.905384 5 Li s 131 -12.901461 7 Li s - 69 -7.868172 5 Li s 127 7.855905 7 Li s - 33 4.319408 2 H s 53 -4.311602 4 H s - 101 -2.605885 6 Li pz 99 2.485298 6 Li px - 75 -2.391153 5 Li py 133 2.379919 7 Li py + 73 12.546205 5 Li s 131 -12.542887 7 Li s + 69 -7.783820 5 Li s 127 7.780849 7 Li s + 33 4.311614 2 H s 53 -4.313777 4 H s + 101 -2.505020 6 Li pz 99 2.474253 6 Li px + 75 -2.363978 5 Li py 133 2.354821 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.258729D-02 - MO Center= 1.4D-03, -1.3D+00, -4.6D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.271466D-02 + MO Center= -8.2D-03, -1.3D+00, -1.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -31.574066 6 Li s 14 30.497204 1 Li s - 98 15.183559 6 Li s 10 -14.750873 1 Li s - 150 5.412370 8 H s 43 -5.275237 3 H s - 103 4.181429 6 Li px 15 4.099713 1 Li px - 105 4.051876 6 Li pz 17 3.980545 1 Li pz + 102 -32.505265 6 Li s 14 31.670635 1 Li s + 98 14.958998 6 Li s 10 -14.591801 1 Li s + 150 5.319514 8 H s 43 -5.200512 3 H s + 103 4.308422 6 Li px 15 4.246657 1 Li px + 105 4.238033 6 Li pz 17 4.193723 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.922436D-02 - MO Center= -2.0D-02, -1.1D+00, -2.6D-02, r^2= 2.4D+01 + Vector 53 Occ=0.000000D+00 E= 6.874083D-02 + MO Center= -2.2D-02, -1.1D+00, -2.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.651880 6 Li s 73 -15.948167 5 Li s - 131 -15.955557 7 Li s 14 15.613741 1 Li s - 69 11.914869 5 Li s 127 11.922038 7 Li s - 98 -8.262362 6 Li s 10 -7.851328 1 Li s - 33 -5.767247 2 H s 53 -5.772416 4 H s + 102 9.327678 6 Li s 73 -8.786779 5 Li s + 131 -8.777965 7 Li s 14 8.558948 1 Li s + 33 -7.994238 2 H s 53 -7.997219 4 H s + 69 6.549296 5 Li s 127 6.549720 7 Li s + 98 -2.748432 6 Li s 10 -2.586330 1 Li s - Vector 54 Occ=0.000000D+00 E= 7.028716D-02 - MO Center= -8.9D-03, -4.2D-01, -1.6D-02, r^2= 2.7D+01 + Vector 54 Occ=0.000000D+00 E= 6.974148D-02 + MO Center= -7.9D-03, -4.5D-01, -9.6D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.486431 1 Li s 73 -18.083883 5 Li s - 131 -17.998326 7 Li s 10 -15.861988 1 Li s - 102 15.641175 6 Li s 98 -15.162681 6 Li s - 69 14.889045 5 Li s 127 14.874690 7 Li s - 33 7.593920 2 H s 53 7.602829 4 H s + 14 23.721344 1 Li s 73 -22.127712 5 Li s + 131 -22.133848 7 Li s 102 20.698782 6 Li s + 69 17.814494 5 Li s 127 17.818664 7 Li s + 10 -17.451134 1 Li s 98 -16.997395 6 Li s + 43 -6.816733 3 H s 150 -6.723364 8 H s - Vector 55 Occ=0.000000D+00 E= 7.248545D-02 - MO Center= -8.9D-03, 3.2D-01, -5.1D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.223916D-02 + MO Center= -5.3D-03, 3.8D-01, -2.9D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.094755 6 Li s 14 28.750838 1 Li s - 43 7.275863 3 H s 150 -6.484297 8 H s - 103 4.674441 6 Li px 15 4.571090 1 Li px - 105 4.586304 6 Li pz 17 4.484998 1 Li pz - 98 4.294288 6 Li s 10 -2.403716 1 Li s + 102 -29.466736 6 Li s 14 28.272904 1 Li s + 43 7.369003 3 H s 150 -6.808716 8 H s + 103 4.572869 6 Li px 15 4.484328 1 Li px + 105 4.506079 6 Li pz 17 4.416421 1 Li pz + 98 3.913892 6 Li s 10 -2.525042 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.371501D-02 - MO Center= -5.3D-03, -4.1D-01, -5.5D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.312793D-02 + MO Center= -8.1D-03, -4.1D-01, -1.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.520946 5 Li s 131 -15.563589 7 Li s - 134 2.774233 7 Li pz 74 -2.730320 5 Li px - 76 2.722706 5 Li pz 132 -2.696078 7 Li px - 33 1.853054 2 H s 53 -1.842388 4 H s - 97 -1.436196 6 Li pz 9 -1.419426 1 Li pz + 73 15.878248 5 Li s 131 -15.874519 7 Li s + 134 2.813437 7 Li pz 76 2.777571 5 Li pz + 74 -2.761555 5 Li px 132 -2.733333 7 Li px + 33 1.764105 2 H s 53 -1.770872 4 H s + 9 -1.432833 1 Li pz 97 -1.435414 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.506266D-02 - MO Center= 4.7D-03, 8.3D-01, 9.4D-03, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.544579D-02 + MO Center= 9.5D-03, 8.5D-01, 1.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.852189 5 Li s 131 -15.869952 7 Li s - 69 -7.405666 5 Li s 127 7.404569 7 Li s - 33 -5.641259 2 H s 53 5.646252 4 H s - 71 2.674650 5 Li py 129 -2.660524 7 Li py - 75 -2.474722 5 Li py 133 2.454086 7 Li py + 73 15.281271 5 Li s 131 -15.285785 7 Li s + 69 -7.445111 5 Li s 127 7.459043 7 Li s + 33 -5.686715 2 H s 53 5.689656 4 H s + 71 2.729296 5 Li py 129 -2.717380 7 Li py + 75 -2.444900 5 Li py 133 2.423678 7 Li py - Vector 58 Occ=0.000000D+00 E= 1.003211D-01 - MO Center= 9.5D-03, -3.6D-01, 8.7D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.994426D-02 + MO Center= 6.1D-03, -3.0D-01, 4.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.156263 1 Li s 102 10.518802 6 Li s - 73 -10.449919 5 Li s 131 -10.451371 7 Li s - 69 -10.012556 5 Li s 127 -10.014901 7 Li s - 33 5.827217 2 H s 53 5.823922 4 H s - 43 4.454423 3 H s 150 4.319779 8 H s + 14 10.786716 1 Li s 102 10.482025 6 Li s + 73 -10.249033 5 Li s 131 -10.247363 7 Li s + 69 -10.037526 5 Li s 127 -10.036470 7 Li s + 33 5.794769 2 H s 53 5.794702 4 H s + 43 4.346278 3 H s 150 4.237918 8 H s - Vector 59 Occ=0.000000D+00 E= 1.107708D-01 - MO Center= -1.8D-02, -4.8D-01, -2.0D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.109212D-01 + MO Center= -1.4D-02, -4.8D-01, -1.6D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.685497 6 Li s 14 47.272644 1 Li s - 10 11.867517 1 Li s 98 -11.781590 6 Li s - 15 5.374513 1 Li px 17 5.306443 1 Li pz - 103 5.284435 6 Li px 105 5.176084 6 Li pz - 104 -4.292244 6 Li py 11 4.042376 1 Li px + 14 47.858567 1 Li s 102 -48.053277 6 Li s + 10 12.015165 1 Li s 98 -11.963163 6 Li s + 15 5.432887 1 Li px 17 5.366763 1 Li pz + 103 5.314798 6 Li px 105 5.209609 6 Li pz + 104 -4.308696 6 Li py 11 4.080707 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.244481D-01 - MO Center= 1.1D-03, 5.2D-03, 1.3D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.231839D-01 + MO Center= -2.1D-04, -2.1D-02, 4.7D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.587263 6 Li s 73 -4.001111 5 Li s - 131 -3.991972 7 Li s 14 3.609241 1 Li s - 69 -3.530238 5 Li s 127 -3.531173 7 Li s - 98 3.132538 6 Li s 10 2.893900 1 Li s - 65 2.324793 5 Li s 123 2.323819 7 Li s + 102 4.617359 6 Li s 73 -4.231779 5 Li s + 131 -4.230235 7 Li s 14 4.072003 1 Li s + 69 -3.811438 5 Li s 127 -3.816176 7 Li s + 98 3.121146 6 Li s 10 2.983017 1 Li s + 65 2.276533 5 Li s 123 2.277784 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.649127D-01 - MO Center= -2.8D-03, -5.6D-01, -5.7D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.646686D-01 + MO Center= -6.2D-03, -5.6D-01, -8.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.041761 6 Li s 73 -8.166980 5 Li s - 131 -8.174834 7 Li s 14 7.850782 1 Li s - 69 -5.914711 5 Li s 127 -5.912970 7 Li s - 98 4.684064 6 Li s 10 4.359793 1 Li s - 100 2.553644 6 Li py 12 2.424440 1 Li py + 102 8.659466 6 Li s 14 8.196898 1 Li s + 73 -8.149240 5 Li s 131 -8.156252 7 Li s + 69 -5.783254 5 Li s 127 -5.782709 7 Li s + 98 4.527763 6 Li s 10 4.370366 1 Li s + 100 2.518329 6 Li py 12 2.410298 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.710691D-01 - MO Center= 7.6D-03, 4.5D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.705121D-01 + MO Center= 8.2D-03, 4.5D-01, 9.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.799956 5 Li dxy 145 -0.793116 7 Li dyz - 142 -0.768525 7 Li dxy 87 0.751709 5 Li dyz - 88 0.443568 5 Li dzz 141 -0.439948 7 Li dxx - 83 -0.407462 5 Li dxx 146 0.404103 7 Li dzz - 116 0.284389 6 Li dyz 28 -0.278153 1 Li dyz + 84 0.796611 5 Li dxy 145 -0.787885 7 Li dyz + 142 -0.766295 7 Li dxy 87 0.748921 5 Li dyz + 88 0.447325 5 Li dzz 141 -0.443868 7 Li dxx + 83 -0.412021 5 Li dxx 146 0.408352 7 Li dzz + 116 0.280342 6 Li dyz 113 -0.275172 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.879901D-01 - MO Center= -2.0D-02, -7.3D-01, -2.4D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.873100D-01 + MO Center= -2.1D-02, -7.1D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.397933 1 Li s 102 -4.391540 6 Li s - 98 2.697730 6 Li s 10 -2.485156 1 Li s - 42 2.284729 3 H s 149 -2.275359 8 H s - 150 -1.827721 8 H s 43 1.809075 3 H s - 27 -0.844327 1 Li dyy 115 0.833621 6 Li dyy + 14 4.512009 1 Li s 102 -4.524467 6 Li s + 98 2.688007 6 Li s 10 -2.525918 1 Li s + 42 2.298327 3 H s 149 -2.282964 8 H s + 150 -1.783918 8 H s 43 1.771333 3 H s + 27 -0.846624 1 Li dyy 115 0.833378 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.953775D-01 - MO Center= -1.9D-02, -2.9D-01, -2.0D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.948884D-01 + MO Center= -8.5D-03, -3.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.649515 6 Li pz 95 -0.636068 6 Li px - 9 -0.597869 1 Li pz 7 0.585585 1 Li px - 28 0.579374 1 Li dyz 25 -0.567182 1 Li dxy - 88 0.535435 5 Li dzz 116 -0.534919 6 Li dyz - 141 -0.536651 7 Li dxx 113 0.530706 6 Li dxy + 97 0.636117 6 Li pz 95 -0.626150 6 Li px + 9 -0.621851 1 Li pz 7 0.613375 1 Li px + 28 0.579780 1 Li dyz 25 -0.566900 1 Li dxy + 116 -0.543097 6 Li dyz 113 0.538119 6 Li dxy + 83 -0.520380 5 Li dxx 146 0.521241 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.967851D-01 - MO Center= 1.6D-02, 3.4D-01, 1.7D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.964953D-01 + MO Center= 6.8D-03, 3.2D-01, 7.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.465576 5 Li s 131 3.468084 7 Li s - 33 3.401436 2 H s 53 -3.407806 4 H s - 127 -1.081047 7 Li s 69 1.075438 5 Li s - 52 -0.924701 4 H s 32 0.919082 2 H s - 65 0.899351 5 Li s 123 -0.898821 7 Li s + 73 -3.481948 5 Li s 131 3.485641 7 Li s + 33 3.458536 2 H s 53 -3.462837 4 H s + 69 1.081129 5 Li s 127 -1.077834 7 Li s + 32 0.934167 2 H s 52 -0.934420 4 H s + 65 0.918981 5 Li s 123 -0.917993 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.241143D-01 - MO Center= -8.1D-03, -5.0D-01, -1.0D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.234464D-01 + MO Center= -8.2D-03, -5.0D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.110717 5 Li s 131 -7.113705 7 Li s - 33 -5.340678 2 H s 53 5.340486 4 H s - 69 -2.040681 5 Li s 127 2.037516 7 Li s - 32 -1.958057 2 H s 52 1.953064 4 H s - 65 -1.675667 5 Li s 123 1.676342 7 Li s + 73 7.070785 5 Li s 131 -7.076528 7 Li s + 33 -5.329963 2 H s 53 5.340968 4 H s + 69 -2.045147 5 Li s 127 2.050927 7 Li s + 52 1.950510 4 H s 32 -1.939565 2 H s + 65 -1.695981 5 Li s 123 1.693858 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.307334D-01 - MO Center= 1.1D-02, -4.2D-01, 9.3D-03, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.299711D-01 + MO Center= 1.2D-02, -4.2D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.070031 6 Li s 10 6.881165 1 Li s - 32 -5.748898 2 H s 52 -5.752628 4 H s - 69 -5.455683 5 Li s 127 -5.455416 7 Li s - 33 -3.433712 2 H s 53 -3.441662 4 H s - 6 2.352043 1 Li s 125 -2.305291 7 Li py + 98 7.069208 6 Li s 10 7.015275 1 Li s + 32 -5.697873 2 H s 52 -5.695403 4 H s + 69 -5.600338 5 Li s 127 -5.593456 7 Li s + 33 -3.295338 2 H s 53 -3.292795 4 H s + 125 -2.445326 7 Li py 67 -2.428492 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.495072D-01 - MO Center= -2.6D-02, -2.0D-01, -2.8D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.489058D-01 + MO Center= -3.1D-02, -2.3D-01, -3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.445534 1 Li s 73 -7.872549 5 Li s - 131 -7.866417 7 Li s 102 7.449094 6 Li s - 65 2.661305 5 Li s 123 2.660455 7 Li s - 96 -2.142994 6 Li py 126 -2.128199 7 Li pz - 8 -2.080367 1 Li py 66 -2.085498 5 Li px + 14 8.390289 1 Li s 73 -7.666781 5 Li s + 131 -7.669921 7 Li s 102 7.110395 6 Li s + 65 2.625036 5 Li s 123 2.627140 7 Li s + 126 -2.226132 7 Li pz 66 -2.182921 5 Li px + 96 -2.150507 6 Li py 8 -2.122243 1 Li py - Vector 69 Occ=0.000000D+00 E= 2.523183D-01 - MO Center= 8.4D-03, -8.8D-01, 3.9D-03, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.518764D-01 + MO Center= 9.7D-03, -8.9D-01, 5.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.783729 6 Li s 14 30.288120 1 Li s - 94 7.499235 6 Li s 6 -7.377357 1 Li s - 7 -5.780936 1 Li px 95 -5.808854 6 Li px - 9 -5.698790 1 Li pz 97 -5.708370 6 Li pz - 15 3.314460 1 Li px 17 3.272251 1 Li pz + 102 -30.862393 6 Li s 14 30.451987 1 Li s + 94 7.562033 6 Li s 6 -7.460697 1 Li s + 7 -5.823749 1 Li px 95 -5.833989 6 Li px + 9 -5.738505 1 Li pz 97 -5.730096 6 Li pz + 15 3.320910 1 Li px 17 3.279190 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.567410D-01 - MO Center= -1.9D-03, 2.3D-01, -4.7D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.563243D-01 + MO Center= -1.5D-03, 2.4D-01, -1.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.490064 5 Li s 127 7.486208 7 Li s - 10 -3.324878 1 Li s 98 -3.103748 6 Li s - 43 -2.986432 3 H s 65 2.958310 5 Li s - 123 2.958095 7 Li s 150 -2.879518 8 H s - 14 2.801400 1 Li s 73 -2.759981 5 Li s + 69 7.299819 5 Li s 127 7.303278 7 Li s + 10 -3.097443 1 Li s 65 2.931304 5 Li s + 98 -2.941806 6 Li s 123 2.931718 7 Li s + 43 -2.854798 3 H s 150 -2.762023 8 H s + 33 -2.610332 2 H s 53 -2.613314 4 H s - Vector 71 Occ=0.000000D+00 E= 2.681575D-01 - MO Center= -2.4D-02, -5.5D-01, -2.6D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.682211D-01 + MO Center= -3.3D-02, -4.5D-01, -3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.365109 5 Li s 131 -1.359315 7 Li s - 112 -1.036431 6 Li dxx 117 1.038655 6 Li dzz - 127 -1.027910 7 Li s 69 0.997038 5 Li s - 24 -0.974666 1 Li dxx 29 0.972748 1 Li dzz - 128 -0.841147 7 Li px 72 0.834549 5 Li pz + 73 2.067726 5 Li s 131 -2.075418 7 Li s + 69 1.526928 5 Li s 127 -1.518761 7 Li s + 72 1.036050 5 Li pz 128 -1.031880 7 Li px + 112 -1.003735 6 Li dxx 117 1.004266 6 Li dzz + 24 -0.929059 1 Li dxx 29 0.926570 1 Li dzz - Vector 72 Occ=0.000000D+00 E= 2.695417D-01 - MO Center= 3.3D-02, 7.4D-01, 3.7D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.686650D-01 + MO Center= 3.8D-02, 6.2D-01, 4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.790492 5 Li s 131 -5.799987 7 Li s - 69 4.191726 5 Li s 127 -4.193351 7 Li s - 33 -2.437623 2 H s 53 2.436897 4 H s - 130 1.827169 7 Li pz 70 -1.800738 5 Li px - 72 1.616901 5 Li pz 128 -1.592201 7 Li px + 73 5.424669 5 Li s 131 -5.433402 7 Li s + 69 3.965339 5 Li s 127 -3.966873 7 Li s + 33 -2.351026 2 H s 53 2.350621 4 H s + 130 1.803442 7 Li pz 70 -1.777438 5 Li px + 72 1.481583 5 Li pz 128 -1.454171 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.916098D-01 - MO Center= -1.0D-01, 4.0D-01, -9.9D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.912324D-01 + MO Center= -5.9D-02, 5.1D-01, -5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.472932 1 Li s 73 -6.033312 5 Li s - 131 -6.014439 7 Li s 102 -4.783292 6 Li s - 65 3.848448 5 Li s 123 3.848292 7 Li s - 6 -3.731653 1 Li s 8 -3.545591 1 Li py - 126 -3.367351 7 Li pz 66 -3.317373 5 Li px + 14 11.530593 1 Li s 73 -6.557680 5 Li s + 131 -6.557827 7 Li s 65 4.185691 5 Li s + 123 4.185782 7 Li s 8 -3.616291 1 Li py + 126 -3.457623 7 Li pz 66 -3.398193 5 Li px + 96 -3.284551 6 Li py 42 -3.231252 3 H s - Vector 74 Occ=0.000000D+00 E= 2.926710D-01 - MO Center= 9.6D-02, -9.9D-04, 9.5D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.925696D-01 + MO Center= 6.0D-02, -9.3D-02, 5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 23.890252 6 Li s 14 -17.673332 1 Li s - 94 -5.041208 6 Li s 98 -4.270973 6 Li s - 95 4.203045 6 Li px 97 4.124122 6 Li pz - 10 3.798824 1 Li s 6 3.321879 1 Li s - 73 -3.193392 5 Li s 131 -3.206331 7 Li s + 102 23.983630 6 Li s 14 -20.868245 1 Li s + 94 -4.961845 6 Li s 95 4.185944 6 Li px + 98 -4.167198 6 Li s 97 4.109140 6 Li pz + 6 4.063291 1 Li s 10 3.897628 1 Li s + 7 3.609043 1 Li px 9 3.552182 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.990726D-01 - MO Center= -7.9D-03, -7.2D-02, -8.3D-03, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.982379D-01 + MO Center= -9.9D-03, -1.0D-01, -9.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -7.696690 1 Li s 10 7.405805 1 Li s - 98 -7.386241 6 Li s 102 7.250942 6 Li s - 149 3.463103 8 H s 42 -3.141777 3 H s - 11 1.453087 1 Li px 6 1.444230 1 Li s - 13 1.434286 1 Li pz 99 1.431645 6 Li px + 14 8.760711 1 Li s 102 -8.474991 6 Li s + 10 -7.577497 1 Li s 98 7.581317 6 Li s + 149 -3.371176 8 H s 42 3.136942 3 H s + 6 -1.603330 1 Li s 7 -1.538418 1 Li px + 9 -1.518222 1 Li pz 11 -1.455032 1 Li px - Vector 76 Occ=0.000000D+00 E= 3.150659D-01 - MO Center= 2.4D-02, 2.0D-01, 2.4D-02, r^2= 9.5D+00 + Vector 76 Occ=0.000000D+00 E= 3.146034D-01 + MO Center= 1.8D-02, 1.9D-01, 1.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.879807 5 Li s 127 4.876610 7 Li s - 14 4.542764 1 Li s 102 4.513940 6 Li s - 73 -4.472889 5 Li s 131 -4.446993 7 Li s - 43 -4.057465 3 H s 150 -3.948261 8 H s - 10 -3.584738 1 Li s 98 -3.167911 6 Li s + 69 4.762598 5 Li s 127 4.768489 7 Li s + 14 4.450085 1 Li s 102 4.415881 6 Li s + 73 -4.356891 5 Li s 131 -4.365478 7 Li s + 43 -3.933323 3 H s 150 -3.817020 8 H s + 10 -3.564386 1 Li s 98 -3.158301 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.263772D-01 - MO Center= -5.0D-03, -5.0D-01, -5.5D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.268735D-01 + MO Center= -7.5D-03, -5.2D-01, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.058360 5 Li s 131 -10.063589 7 Li s - 32 3.377455 2 H s 52 -3.369835 4 H s - 97 -3.097001 6 Li pz 95 3.057478 6 Li px - 9 -3.031459 1 Li pz 7 2.987545 1 Li px - 68 -2.192651 5 Li pz 126 -2.199956 7 Li pz + 73 10.092695 5 Li s 131 -10.092220 7 Li s + 32 3.184320 2 H s 52 -3.184644 4 H s + 97 -3.038999 6 Li pz 9 -3.010859 1 Li pz + 95 2.988836 6 Li px 7 2.961321 1 Li px + 126 -2.185202 7 Li pz 66 2.144461 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.397120D-01 - MO Center= 2.0D-03, 1.2D+00, 8.5D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.382200D-01 + MO Center= 1.2D-02, 1.2D+00, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.338745 5 Li s 131 -9.345511 7 Li s - 32 -5.071928 2 H s 52 5.074128 4 H s - 67 4.174838 5 Li py 125 -4.166405 7 Li py - 65 -3.886551 5 Li s 123 3.887900 7 Li s - 69 -2.434427 5 Li s 127 2.434788 7 Li s + 73 9.011679 5 Li s 131 -9.022576 7 Li s + 32 -5.182386 2 H s 52 5.183578 4 H s + 67 4.185382 5 Li py 125 -4.178508 7 Li py + 65 -3.905567 5 Li s 123 3.905728 7 Li s + 69 -2.369921 5 Li s 127 2.368290 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.571260D-01 - MO Center= -1.3D-01, -5.1D-01, -1.3D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.571758D-01 + MO Center= -7.1D-02, -5.6D-01, -7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.038463 5 Li s 131 -7.063640 7 Li s - 69 -3.708558 5 Li s 127 3.701441 7 Li s - 65 -2.315082 5 Li s 123 2.315692 7 Li s - 68 -1.801719 5 Li pz 124 1.767727 7 Li px - 32 1.635036 2 H s 52 -1.641763 4 H s + 73 7.285726 5 Li s 131 -7.202244 7 Li s + 69 -3.721159 5 Li s 127 3.732061 7 Li s + 65 -2.371160 5 Li s 123 2.370692 7 Li s + 32 1.803786 2 H s 52 -1.783309 4 H s + 68 -1.776593 5 Li pz 124 1.758487 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.604926D-01 - MO Center= 1.1D-01, -5.7D-01, 1.3D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.589755D-01 + MO Center= -1.4D-02, -2.9D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.827967 7 Li s 99 -1.346131 6 Li px - 101 1.301552 6 Li pz 9 1.211457 1 Li pz - 7 -1.167854 1 Li px 103 1.158834 6 Li px - 11 1.094649 1 Li px 105 -1.089424 6 Li pz - 13 -1.076966 1 Li pz 66 -0.938077 5 Li px + 14 9.066276 1 Li s 131 -8.157852 7 Li s + 73 -8.106976 5 Li s 102 7.689342 6 Li s + 33 3.508215 2 H s 53 3.499292 4 H s + 98 -2.780220 6 Li s 32 -2.600505 2 H s + 52 -2.610391 4 H s 67 -2.436969 5 Li py - Vector 81 Occ=0.000000D+00 E= 3.611622D-01 - MO Center= -1.1D-02, -3.1D-01, -4.3D-02, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.603630D-01 + MO Center= 5.8D-02, -5.9D-01, 5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.840867 1 Li s 73 -8.453844 5 Li s - 131 -8.271471 7 Li s 102 7.407365 6 Li s - 53 3.427660 4 H s 33 3.403701 2 H s - 98 -3.123404 6 Li s 32 -2.519742 2 H s - 52 -2.489457 4 H s 67 -2.494742 5 Li py + 101 -1.286793 6 Li pz 99 1.271430 6 Li px + 13 1.167717 1 Li pz 11 -1.159210 1 Li px + 9 -1.110059 1 Li pz 7 1.091978 1 Li px + 103 -1.066309 6 Li px 105 1.060444 6 Li pz + 17 -0.925547 1 Li pz 15 0.915685 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.629202D-01 - MO Center= 4.8D-02, 5.8D-02, 5.7D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.625303D-01 + MO Center= 2.4D-02, 4.2D-02, 3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 16.373735 6 Li s 14 -13.501382 1 Li s - 10 -4.298103 1 Li s 98 3.549217 6 Li s - 103 -2.365285 6 Li px 105 -2.321466 6 Li pz - 15 -2.090926 1 Li px 17 -2.037641 1 Li pz - 100 1.798793 6 Li py 12 -1.735950 1 Li py + 102 16.422440 6 Li s 14 -14.785543 1 Li s + 10 -4.300950 1 Li s 98 3.839397 6 Li s + 103 -2.369900 6 Li px 105 -2.338699 6 Li pz + 15 -2.218594 1 Li px 17 -2.181717 1 Li pz + 100 1.797550 6 Li py 12 -1.746740 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.680225D-01 - MO Center= -5.1D-03, 7.6D-01, 1.3D-03, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.683941D-01 + MO Center= 2.1D-03, 7.5D-01, 5.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.468054 1 Li s 73 -6.857862 5 Li s - 131 -6.850246 7 Li s 102 5.631471 6 Li s - 42 3.267333 3 H s 149 3.084122 8 H s - 67 -2.148765 5 Li py 125 -2.156891 7 Li py - 98 -1.934729 6 Li s 94 -1.465909 6 Li s + 14 8.290901 1 Li s 73 -7.142412 5 Li s + 131 -7.147038 7 Li s 102 6.392930 6 Li s + 42 3.242409 3 H s 149 3.122207 8 H s + 98 -2.215567 6 Li s 67 -2.174369 5 Li py + 125 -2.180537 7 Li py 10 -1.817678 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.876071D-01 - MO Center= -3.7D-03, -6.5D-01, -8.2D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.872330D-01 + MO Center= -8.7D-03, -6.6D-01, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.754355 6 Li s 33 -3.150671 2 H s - 53 -3.155190 4 H s 14 3.099184 1 Li s - 73 -3.054688 5 Li s 131 -3.057664 7 Li s - 6 -2.467174 1 Li s 94 -2.315635 6 Li s - 10 -1.793009 1 Li s 69 1.389284 5 Li s + 102 3.812782 6 Li s 14 3.468364 1 Li s + 73 -3.262381 5 Li s 131 -3.257671 7 Li s + 33 -3.102638 2 H s 53 -3.106285 4 H s + 6 -2.460718 1 Li s 94 -2.377114 6 Li s + 10 -1.527339 1 Li s 86 1.386813 5 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.894109D-01 - MO Center= -3.3D-02, -6.8D-01, -3.9D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.890135D-01 + MO Center= -2.6D-02, -7.0D-01, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -8.497304 6 Li s 10 8.377401 1 Li s - 8 3.340098 1 Li py 96 -3.253081 6 Li py - 149 -2.891001 8 H s 42 2.587304 3 H s - 11 2.472320 1 Li px 13 2.432716 1 Li pz - 99 2.419686 6 Li px 101 2.384241 6 Li pz + 98 -8.534326 6 Li s 10 8.468883 1 Li s + 8 3.392727 1 Li py 96 -3.300614 6 Li py + 149 -2.760984 8 H s 42 2.560142 3 H s + 11 2.472058 1 Li px 99 2.446422 6 Li px + 13 2.429268 1 Li pz 101 2.408064 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.962814D-01 - MO Center= 5.9D-07, 4.5D-01, 5.5D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.956826D-01 + MO Center= 6.4D-03, 4.6D-01, 8.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.829095 5 Li px 126 -1.803180 7 Li pz - 124 -1.725773 7 Li px 68 1.689976 5 Li pz - 116 1.384855 6 Li dyz 113 -1.364952 6 Li dxy - 97 1.316720 6 Li pz 95 -1.297593 6 Li px - 28 -1.284130 1 Li dyz 25 1.262404 1 Li dxy + 66 1.801456 5 Li px 126 -1.774127 7 Li pz + 124 -1.760818 7 Li px 68 1.732240 5 Li pz + 116 1.354726 6 Li dyz 113 -1.332308 6 Li dxy + 28 -1.319256 1 Li dyz 25 1.298753 1 Li dxy + 97 1.257097 6 Li pz 95 -1.235131 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.004094D-01 - MO Center= -7.2D-03, -2.1D-01, -5.8D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.007506D-01 + MO Center= -7.0D-03, -2.2D-01, -6.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.401936 2 H s 52 -6.408910 4 H s - 9 -2.364393 1 Li pz 7 2.329784 1 Li px - 97 -2.173883 6 Li pz 95 2.138107 6 Li px - 33 -2.001199 2 H s 53 1.993495 4 H s - 85 -1.212677 5 Li dxz 143 1.208533 7 Li dxz + 32 6.541420 2 H s 52 -6.549261 4 H s + 9 -2.310086 1 Li pz 7 2.275453 1 Li px + 97 -2.242087 6 Li pz 95 2.203574 6 Li px + 33 -1.870350 2 H s 53 1.866966 4 H s + 24 1.211016 1 Li dxx 29 -1.214085 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.126352D-01 - MO Center= 2.0D-02, -5.7D-01, 1.8D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.124590D-01 + MO Center= 1.1D-02, -5.8D-01, 9.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.707152 6 Li s 149 -3.695770 8 H s - 42 3.488071 3 H s 10 -3.080446 1 Li s - 14 -2.462150 1 Li s 102 2.196251 6 Li s - 150 1.996457 8 H s 43 -1.572639 3 H s - 66 1.224866 5 Li px 126 1.205595 7 Li pz + 98 3.582568 6 Li s 149 -3.553023 8 H s + 42 3.410496 3 H s 10 -3.150079 1 Li s + 14 -2.381484 1 Li s 102 2.183771 6 Li s + 150 1.830877 8 H s 43 -1.545243 3 H s + 66 1.218364 5 Li px 27 1.200717 1 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.182220D-01 - MO Center= -2.1D-02, -4.3D-01, -2.4D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.182333D-01 + MO Center= -1.4D-02, -3.6D-01, -1.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.233005 5 Li s 131 4.228344 7 Li s - 32 3.982723 2 H s 52 -3.977078 4 H s - 33 3.664985 2 H s 53 -3.678390 4 H s - 67 -1.823914 5 Li py 125 1.824978 7 Li py - 86 1.507001 5 Li dyy 144 -1.505415 7 Li dyy + 73 4.100470 5 Li s 131 -4.119473 7 Li s + 33 -3.736719 2 H s 53 3.735075 4 H s + 32 -3.705381 2 H s 52 3.717926 4 H s + 67 1.834822 5 Li py 125 -1.826712 7 Li py + 86 -1.516502 5 Li dyy 144 1.500313 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.214667D-01 - MO Center= -1.5D-02, 2.7D-01, -1.3D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.214815D-01 + MO Center= -9.5D-03, 2.7D-01, -9.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.521110 5 Li s 127 11.524424 7 Li s - 10 -7.360744 1 Li s 98 -7.064475 6 Li s - 43 -5.611135 3 H s 150 -5.338845 8 H s - 130 -2.383625 7 Li pz 70 -2.338895 5 Li px - 72 2.303095 5 Li pz 65 2.273802 5 Li s + 69 11.548764 5 Li s 127 11.541650 7 Li s + 10 -7.381064 1 Li s 98 -7.134447 6 Li s + 43 -5.524138 3 H s 150 -5.296940 8 H s + 130 -2.380842 7 Li pz 70 -2.336752 5 Li px + 72 2.301642 5 Li pz 65 2.286699 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.351519D-01 - MO Center= -2.2D-02, -1.4D-01, -2.5D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.349238D-01 + MO Center= -1.2D-02, -1.6D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.832939 1 Li s 69 -2.811274 5 Li s - 127 -2.804573 7 Li s 98 2.656084 6 Li s - 42 -2.470200 3 H s 149 -2.412671 8 H s - 14 -2.339649 1 Li s 73 2.294073 5 Li s - 131 2.282807 7 Li s 102 -2.137439 6 Li s + 69 -2.749417 5 Li s 127 -2.749271 7 Li s + 10 2.724529 1 Li s 98 2.667451 6 Li s + 42 -2.373291 3 H s 149 -2.291658 8 H s + 14 -2.238505 1 Li s 73 2.224084 5 Li s + 131 2.221580 7 Li s 102 -2.109134 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.377280D-01 - MO Center= -1.9D-02, -7.7D-01, -2.1D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.384426D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.336216 6 Li pz 9 -3.279539 1 Li pz - 95 -3.294684 6 Li px 7 3.235722 1 Li px - 116 2.118063 6 Li dyz 113 -2.057206 6 Li dxy - 28 -2.001863 1 Li dyz 25 1.970175 1 Li dxy - 142 1.629300 7 Li dxy 84 -1.607101 5 Li dxy + 97 3.349447 6 Li pz 9 -3.321828 1 Li pz + 95 -3.293692 6 Li px 7 3.267709 1 Li px + 116 2.124366 6 Li dyz 113 -2.076679 6 Li dxy + 28 -1.988038 1 Li dyz 25 1.976307 1 Li dxy + 29 -1.620711 1 Li dzz 142 1.626054 7 Li dxy - Vector 93 Occ=0.000000D+00 E= 4.534538D-01 - MO Center= 1.0D-02, 6.4D-01, 1.4D-02, r^2= 9.8D+00 + Vector 93 Occ=0.000000D+00 E= 4.552333D-01 + MO Center= 7.4D-03, 5.3D-01, 1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 5.021163 3 H s 150 -4.710860 8 H s - 42 -3.145481 3 H s 96 -2.945064 6 Li py - 8 2.915745 1 Li py 149 2.829382 8 H s - 115 -2.020384 6 Li dyy 98 1.965690 6 Li s - 27 1.908791 1 Li dyy 102 -1.480037 6 Li s + 43 4.833434 3 H s 150 -4.625540 8 H s + 8 3.093734 1 Li py 96 -3.094189 6 Li py + 42 -2.929879 3 H s 149 2.746042 8 H s + 98 2.117265 6 Li s 115 -2.099501 6 Li dyy + 27 1.994642 1 Li dyy 10 -1.736906 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.579848D-01 - MO Center= 8.4D-03, -2.1D-01, 7.7D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.582774D-01 + MO Center= 1.2D-04, -2.2D-01, -1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.864825 5 Li s 131 -4.863404 7 Li s - 32 4.225192 2 H s 52 -4.226221 4 H s - 67 -3.576475 5 Li py 125 3.563027 7 Li py - 69 -2.979788 5 Li s 127 2.981811 7 Li s - 86 2.553522 5 Li dyy 144 -2.542568 7 Li dyy + 73 4.845575 5 Li s 131 -4.843662 7 Li s + 32 4.192072 2 H s 52 -4.192682 4 H s + 67 -3.574218 5 Li py 125 3.559506 7 Li py + 69 -3.022462 5 Li s 127 3.025994 7 Li s + 86 2.543464 5 Li dyy 144 -2.532856 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.725237D-01 - MO Center= -1.6D-02, -7.2D-01, -1.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.717944D-01 + MO Center= -1.5D-02, -7.1D-01, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.274966 2 H s 52 5.277751 4 H s - 33 -3.793678 2 H s 53 -3.790852 4 H s - 10 3.040477 1 Li s 14 -2.933587 1 Li s - 98 2.938855 6 Li s 102 -2.911749 6 Li s - 73 2.842240 5 Li s 131 2.838721 7 Li s + 32 5.282954 2 H s 52 5.288516 4 H s + 33 -3.801129 2 H s 53 -3.798148 4 H s + 14 -2.968992 1 Li s 102 -2.976464 6 Li s + 10 2.907469 1 Li s 73 2.885728 5 Li s + 131 2.884956 7 Li s 98 2.837535 6 Li s - Vector 96 Occ=0.000000D+00 E= 4.854852D-01 - MO Center= 4.0D-03, -5.3D-02, 3.7D-03, r^2= 8.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.871505D-01 + MO Center= 6.7D-03, 8.2D-02, 7.0D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.238678 1 Li s 102 -7.249319 6 Li s - 149 4.216597 8 H s 42 -4.171822 3 H s - 6 2.876004 1 Li s 94 -2.813624 6 Li s - 43 2.757745 3 H s 8 -2.622706 1 Li py - 150 -2.631097 8 H s 10 2.590967 1 Li s + 14 7.038882 1 Li s 102 -7.042418 6 Li s + 149 4.356000 8 H s 42 -4.331942 3 H s + 43 3.026825 3 H s 150 -2.924419 8 H s + 6 2.843809 1 Li s 94 -2.816963 6 Li s + 10 2.578564 1 Li s 8 -2.465115 1 Li py - Vector 97 Occ=0.000000D+00 E= 5.203086D-01 - MO Center= 1.7D-02, 3.5D-01, 1.9D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.191912D-01 + MO Center= 1.2D-02, 3.6D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.528741 6 Li s 67 -4.115584 5 Li py - 73 -4.118249 5 Li s 131 -4.116037 7 Li s - 125 -4.087143 7 Li py 14 3.670335 1 Li s - 96 -3.522731 6 Li py 8 -3.207241 1 Li py - 126 -2.743689 7 Li pz 66 -2.681205 5 Li px + 102 -4.230701 6 Li s 67 4.112175 5 Li py + 125 4.084461 7 Li py 73 3.944815 5 Li s + 131 3.943012 7 Li s 14 -3.623556 1 Li s + 96 3.498370 6 Li py 8 3.228610 1 Li py + 126 2.777377 7 Li pz 66 2.714189 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.670442D-01 + MO Center= -1.6D-02, -8.6D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.033434 1 Li s 102 -20.868568 6 Li s + 7 -6.842570 1 Li px 9 -6.744951 1 Li pz + 95 -6.713344 6 Li px 97 -6.594117 6 Li pz + 6 -6.230749 1 Li s 94 6.199563 6 Li s + 26 -3.928624 1 Li dxz 114 3.823980 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.148675D-01 + MO Center= 5.5D-03, 3.7D-01, 7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.511905 5 Li s 131 -11.523800 7 Li s + 126 -4.053722 7 Li pz 66 3.969689 5 Li px + 68 -3.891041 5 Li pz 124 3.848623 7 Li px + 67 3.652087 5 Li py 125 -3.614427 7 Li py + 143 -2.754836 7 Li dxz 85 2.737280 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.525131D-01 + MO Center= -2.7D-03, 4.9D-02, -2.5D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.890303 1 Li s 102 8.724582 6 Li s + 73 -8.614629 5 Li s 131 -8.606500 7 Li s + 65 4.386008 5 Li s 123 4.387635 7 Li s + 96 -3.949460 6 Li py 8 -3.808532 1 Li py + 126 -3.301330 7 Li pz 66 -3.246322 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.740283D-01 + MO Center= 2.8D-02, 1.1D+00, 3.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.498017 2 H s 52 -3.500306 4 H s + 67 -2.460716 5 Li py 125 2.449246 7 Li py + 73 -2.166759 5 Li s 131 2.163346 7 Li s + 86 1.644525 5 Li dyy 144 -1.629941 7 Li dyy + 145 -1.546387 7 Li dyz 84 1.514568 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.099514D-01 + MO Center= 5.5D-03, 1.8D-01, 6.5D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.114616 1 Li s 94 3.070139 6 Li s + 42 2.496243 3 H s 149 2.390737 8 H s + 69 -2.111209 5 Li s 127 -2.110711 7 Li s + 102 1.963002 6 Li s 126 1.854091 7 Li pz + 68 -1.839844 5 Li pz 66 1.826030 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.330429D-01 + MO Center= -4.9D-03, 2.8D-01, -1.7D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.844797 6 Li pz 95 -0.833014 6 Li px + 9 -0.825671 1 Li pz 7 0.812920 1 Li px + 24 0.658792 1 Li dxx 29 -0.658888 1 Li dzz + 112 0.617214 6 Li dxx 117 -0.611714 6 Li dzz + 116 0.590338 6 Li dyz 113 -0.574827 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.525690D-01 + MO Center= -7.1D-03, -6.6D-01, -1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.293933 6 Li s 10 2.223615 1 Li s + 102 2.120614 6 Li s 14 -2.017026 1 Li s + 94 1.468110 6 Li s 6 -1.426230 1 Li s + 43 -1.361033 3 H s 150 1.323515 8 H s + 115 -1.130795 6 Li dyy 27 1.063286 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.543606D-01 + MO Center= 6.9D-03, -6.6D-01, 3.8D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.574900 2 H s 52 -2.576920 4 H s + 97 -0.843351 6 Li pz 95 0.830161 6 Li px + 9 -0.772249 1 Li pz 69 0.774493 5 Li s + 127 -0.775026 7 Li s 7 0.761746 1 Li px + 112 -0.732267 6 Li dxx 117 0.727922 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.812167D-01 + MO Center= -7.3D-03, 1.4D-01, -7.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.815076 1 Li pz 29 -0.814140 1 Li dzz + 24 0.808889 1 Li dxx 7 0.800255 1 Li px + 112 0.756877 6 Li dxx 117 -0.758124 6 Li dzz + 97 0.737892 6 Li pz 95 -0.724195 6 Li px + 49 0.565522 3 H pz 156 -0.560276 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.166091D-01 + MO Center= 2.1D-02, 1.0D+00, 2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.339453 6 Li s 14 3.247781 1 Li s + 73 -3.232812 5 Li s 131 -3.232876 7 Li s + 43 -2.074539 3 H s 150 -2.008959 8 H s + 69 1.435035 5 Li s 127 1.435707 7 Li s + 33 1.419113 2 H s 53 1.415424 4 H s + + Vector 108 Occ=0.000000D+00 E= 9.529283D-01 + MO Center= -8.2D-03, -3.5D-01, -9.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.637195 2 H s 52 -4.643098 4 H s + 65 2.054543 5 Li s 123 -2.056895 7 Li s + 33 -1.961760 2 H s 53 1.965862 4 H s + 67 -1.406305 5 Li py 125 1.394874 7 Li py + 85 -1.184377 5 Li dxz 143 1.189854 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.647283D-01 + MO Center= 2.4D-02, 1.0D+00, 2.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.835254 1 Li s 102 -13.774219 6 Li s + 42 2.766273 3 H s 149 -2.729405 8 H s + 7 -2.385791 1 Li px 9 -2.354857 1 Li pz + 95 -2.246135 6 Li px 97 -2.200712 6 Li pz + 96 1.766701 6 Li py 15 1.650542 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.689286D-01 + MO Center= -9.8D-03, -5.1D-01, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.224630 5 Li s 127 2.223976 7 Li s + 102 1.967996 6 Li s 94 -1.879139 6 Li s + 6 -1.731527 1 Li s 73 -1.235942 5 Li s + 131 -1.235806 7 Li s 10 -1.102133 1 Li s + 33 -1.102479 2 H s 53 -1.101067 4 H s + + Vector 111 Occ=0.000000D+00 E= 1.061091D+00 + MO Center= 2.0D-03, -1.2D-01, 1.6D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.756282 2 H s 52 4.756863 4 H s + 65 -3.644074 5 Li s 123 -3.643701 7 Li s + 69 2.792409 5 Li s 127 2.793201 7 Li s + 10 -2.544758 1 Li s 98 -2.546394 6 Li s + 149 1.752243 8 H s 42 1.721671 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.085817D+00 + MO Center= -1.4D-02, -8.4D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.445582 5 Li s 127 1.445965 7 Li s + 65 1.346145 5 Li s 123 1.344460 7 Li s + 108 -1.224765 6 Li dxz 20 -1.201635 1 Li dxz + 98 -1.107850 6 Li s 10 -1.084067 1 Li s + 26 0.953379 1 Li dxz 114 0.949435 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.115510D+00 + MO Center= 1.3D-02, 5.6D-01, 1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.738508 1 Li s 102 -6.640273 6 Li s + 41 2.961393 3 H s 148 -2.972713 8 H s + 6 2.630024 1 Li s 94 -2.591297 6 Li s + 10 1.647164 1 Li s 98 -1.627859 6 Li s + 149 -1.465026 8 H s 42 1.413076 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145664D+00 + MO Center= 2.6D-03, -6.3D-01, -1.9D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.723111 1 Li dyz 110 0.716514 6 Li dyz + 19 0.707959 1 Li dxy 107 -0.708810 6 Li dxy + 116 -0.517976 6 Li dyz 113 0.511263 6 Li dxy + 28 0.508520 1 Li dyz 25 -0.498786 1 Li dxy + 136 -0.488237 7 Li dxy 81 0.481760 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.157667D+00 + MO Center= 1.5D-01, -2.0D-02, 1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.485850 1 Li s 94 -4.039777 6 Li s + 6 -3.277887 1 Li s 98 -3.175601 6 Li s + 73 -3.104699 5 Li s 131 -3.100220 7 Li s + 65 2.710811 5 Li s 123 2.698266 7 Li s + 10 -1.754132 1 Li s 102 1.732188 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.158405D+00 + MO Center= -1.4D-01, 2.9D-01, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.277340 6 Li s 14 -3.303457 1 Li s + 10 -3.089271 1 Li s 6 -2.343176 1 Li s + 98 1.609248 6 Li s 148 -1.384419 8 H s + 41 1.289406 3 H s 27 1.114197 1 Li dyy + 73 -0.984639 5 Li s 131 -0.982131 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.164801D+00 + MO Center= -2.4D-02, -5.2D-02, -2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.031176 5 Li s 123 -5.036397 7 Li s + 69 2.472480 5 Li s 127 -2.475852 7 Li s + 73 -2.034476 5 Li s 131 2.041112 7 Li s + 141 1.411533 7 Li dxx 88 -1.404298 5 Li dzz + 83 -1.390750 5 Li dxx 146 1.380594 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.197148D+00 + MO Center= 6.2D-03, -1.8D-01, 5.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.068070 6 Li dyz 113 -1.046477 6 Li dxy + 9 -1.020271 1 Li pz 97 1.021580 6 Li pz + 28 -1.013285 1 Li dyz 7 1.005706 1 Li px + 25 1.003166 1 Li dxy 95 -1.004315 6 Li px + 142 0.872944 7 Li dxy 87 -0.862495 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.215816D+00 + MO Center= 2.4D-03, 2.4D-01, 4.2D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.745268 2 H s 53 -1.750786 4 H s + 32 1.288982 2 H s 52 -1.289646 4 H s + 126 -1.165312 7 Li pz 68 -1.157536 5 Li pz + 66 1.142357 5 Li px 124 1.142437 7 Li px + 143 -1.054673 7 Li dxz 85 1.046289 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.234457D+00 + MO Center= -4.1D-03, -9.5D-01, -9.4D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.785796 6 Li s 14 6.609290 1 Li s + 6 -3.669884 1 Li s 94 3.687724 6 Li s + 98 3.091587 6 Li s 10 -2.873484 1 Li s + 96 1.723773 6 Li py 95 -1.699173 6 Li px + 7 -1.683391 1 Li px 9 -1.663711 1 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.235379D+00 + MO Center= -5.3D-03, 5.5D-01, -2.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.418180 5 Li s 127 5.417943 7 Li s + 65 3.293018 5 Li s 123 3.294484 7 Li s + 10 -3.075457 1 Li s 98 -2.924573 6 Li s + 43 -2.899701 3 H s 150 -2.780469 8 H s + 32 2.127313 2 H s 52 2.128956 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.276358D+00 + MO Center= -1.4D-02, -3.2D-01, -1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.443176 2 H s 53 2.441452 4 H s + 32 -1.708058 2 H s 52 -1.706710 4 H s + 14 1.397538 1 Li s 94 1.251269 6 Li s + 73 -1.182244 5 Li s 131 -1.183950 7 Li s + 6 1.122638 1 Li s 10 -1.122384 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.284631D+00 + MO Center= 2.8D-02, 7.5D-01, 3.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.599292 5 Li dxx 82 -0.598721 5 Li dzz + 135 0.600794 7 Li dxx 140 -0.596018 7 Li dzz + 156 -0.577636 8 H pz 154 0.569744 8 H px + 49 0.536404 3 H pz 47 -0.529541 3 H px + 18 0.276217 1 Li dxx 23 -0.277411 1 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.298642D+00 + MO Center= -1.4D-02, 2.6D-01, -1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.422450 5 Li s 123 -1.422532 7 Li s + 79 -0.974582 5 Li dxz 137 0.970011 7 Li dxz + 69 -0.957469 5 Li s 127 0.957164 7 Li s + 33 -0.777244 2 H s 53 0.777910 4 H s + 32 0.759899 2 H s 52 -0.761342 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.301851D+00 + MO Center= 1.1D-03, -4.3D-01, -2.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.306502 1 Li s 102 -3.306984 6 Li s + 94 1.667314 6 Li s 6 -1.554222 1 Li s + 96 1.075004 6 Li py 8 -1.014457 1 Li py + 10 -0.706727 1 Li s 98 0.654696 6 Li s + 7 -0.610928 1 Li px 9 -0.610428 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.349072D+00 + MO Center= -2.1D-02, -1.1D+00, -2.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.507269 1 Li s 94 -6.532042 6 Li s + 115 2.331970 6 Li dyy 27 -2.287628 1 Li dyy + 98 -1.899934 6 Li s 10 1.866160 1 Li s + 114 -1.586756 6 Li dxz 26 1.542465 1 Li dxz + 29 -1.439641 1 Li dzz 117 1.424383 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.373479D+00 + MO Center= -1.8D-04, -5.8D-01, -5.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.598132 6 Li dxx 111 -0.596333 6 Li dzz + 18 0.593229 1 Li dxx 23 -0.595179 1 Li dzz + 78 0.512006 5 Li dxy 139 -0.503742 7 Li dyz + 136 -0.498235 7 Li dxy 81 0.489287 5 Li dyz + 37 -0.480048 2 H px 57 0.473450 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.396661D+00 + MO Center= -3.7D-03, -9.3D-02, -1.1D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.343008 1 Li s 14 -1.297747 1 Li s + 94 1.273051 6 Li s 73 1.237362 5 Li s + 131 1.243432 7 Li s 102 -1.232553 6 Li s + 98 -0.959729 6 Li s 65 -0.950291 5 Li s + 32 -0.944171 2 H s 52 -0.944543 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.447985D+00 + MO Center= -1.2D-01, 3.6D-01, -1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.007044 3 H s 148 -3.615122 8 H s + 94 2.801150 6 Li s 150 2.453188 8 H s + 14 -2.272853 1 Li s 6 2.226839 1 Li s + 123 2.123099 7 Li s 65 2.104029 5 Li s + 154 1.822259 8 H px 156 1.795272 8 H pz + + Vector 130 Occ=0.000000D+00 E= 1.449398D+00 + MO Center= 1.5D-01, 4.6D-01, 1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -4.282626 8 H s 41 3.923261 3 H s + 6 -2.785128 1 Li s 43 -2.610463 3 H s + 102 2.275724 6 Li s 94 -2.189760 6 Li s + 123 -2.046745 7 Li s 65 -2.023069 5 Li s + 47 1.945686 3 H px 154 1.922661 8 H px + + Vector 131 Occ=0.000000D+00 E= 1.451014D+00 + MO Center= -1.7D-02, -2.7D-01, -5.4D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.198588 5 Li s 131 -4.175525 7 Li s + 65 1.855250 5 Li s 123 -1.805817 7 Li s + 33 -1.449617 2 H s 53 1.449080 4 H s + 86 -1.146508 5 Li dyy 144 1.116127 7 Li dyy + 83 -1.033717 5 Li dxx 146 1.022478 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.478306D+00 + MO Center= -5.1D-03, -1.8D-01, -9.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.611590 5 Li s 123 -2.603427 7 Li s + 73 1.299787 5 Li s 131 -1.296542 7 Li s + 83 -1.200382 5 Li dxx 146 1.200683 7 Li dzz + 88 -1.192578 5 Li dzz 141 1.186583 7 Li dxx + 80 -1.156902 5 Li dyy 138 1.148571 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.573702D+00 + MO Center= -1.6D-03, 1.2D-01, -8.0D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.050915 5 Li s 123 13.054155 7 Li s + 6 10.753324 1 Li s 94 10.692484 6 Li s + 86 -4.787472 5 Li dyy 144 -4.787376 7 Li dyy + 83 -4.454166 5 Li dxx 88 -4.468683 5 Li dzz + 141 -4.462854 7 Li dxx 146 -4.463638 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635183D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.453693 5 Li s 123 -16.448557 7 Li s + 86 -6.589548 5 Li dyy 144 6.577618 7 Li dyy + 83 -6.267102 5 Li dxx 146 6.284774 7 Li dzz + 88 -6.245133 5 Li dzz 141 6.232660 7 Li dxx + 61 -3.088778 5 Li s 119 3.087690 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.677993D+00 + MO Center= 3.7D-03, -5.5D-01, 2.0D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.186547 6 Li s 6 13.926881 1 Li s + 65 -8.961359 5 Li s 123 -8.971125 7 Li s + 115 -5.863688 6 Li dyy 27 -5.671063 1 Li dyy + 112 -5.511727 6 Li dxx 117 -5.508351 6 Li dzz + 24 -5.417530 1 Li dxx 29 -5.422268 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.698828D+00 + MO Center= -3.6D-02, -1.2D+00, -4.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.196854 1 Li s 102 -15.158757 6 Li s + 6 13.901652 1 Li s 94 -13.660357 6 Li s + 24 -6.641544 1 Li dxx 29 -6.618897 1 Li dzz + 112 6.526297 6 Li dxx 117 6.498315 6 Li dzz + 27 -6.046892 1 Li dyy 115 5.994482 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.248494D+00 + MO Center= 4.4D-02, 1.5D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.156073 8 H s 41 5.114948 3 H s + 149 2.553093 8 H s 42 -2.522817 3 H s + 94 2.136988 6 Li s 6 -2.063773 1 Li s + 150 -1.601181 8 H s 43 1.565153 3 H s + 14 1.553706 1 Li s 102 -1.495485 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.353098D+00 + MO Center= 2.5D-02, 1.3D+00, 3.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.032540 3 H s 149 1.928354 8 H s + 69 1.580859 5 Li s 127 1.581528 7 Li s + 41 -1.568742 3 H s 43 -1.427072 3 H s + 148 -1.412924 8 H s 150 -1.359756 8 H s + 32 -1.330020 2 H s 52 -1.331559 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.464056D+00 + MO Center= -2.4D-02, -6.5D-01, -3.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.334174 2 H s 52 2.290331 4 H s + 102 -2.191217 6 Li s 73 2.138553 5 Li s + 14 -2.121742 1 Li s 31 -2.106293 2 H s + 131 2.113525 7 Li s 51 -2.077018 4 H s + 33 -1.608036 2 H s 53 -1.591713 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.474882D+00 + MO Center= -4.7D-03, -8.1D-01, -3.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.287716 4 H s 32 3.254844 2 H s + 51 2.163980 4 H s 31 -2.134973 2 H s + 131 -1.835198 7 Li s 73 1.807012 5 Li s + 50 -1.178728 4 H s 30 1.163116 2 H s + 53 1.157377 4 H s 33 -1.136634 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.238514D+00 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.809299 1 Li s 69 1.712311 5 Li s + 73 -1.704194 5 Li s 127 1.712601 7 Li s + 131 -1.705057 7 Li s 102 1.593870 6 Li s + 10 -1.263116 1 Li s 98 -1.255023 6 Li s + 43 -1.147371 3 H s 150 -1.094152 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.465865D+00 + MO Center= -1.8D-02, -8.6D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.553491 1 Li s 14 -1.551051 1 Li s + 102 1.550350 6 Li s 94 -1.533475 6 Li s + 98 1.036454 6 Li s 10 -1.013691 1 Li s + 34 -0.657435 2 H px 54 -0.657570 4 H px + 36 -0.647468 2 H pz 56 -0.646352 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.485405D+00 + MO Center= -1.7D-02, -8.8D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664710 2 H px 54 -0.663949 4 H px + 36 0.652672 2 H pz 56 -0.654526 4 H pz + 37 -0.596244 2 H px 57 0.595179 4 H px + 39 -0.584974 2 H pz 59 0.587192 4 H pz + 97 0.585562 6 Li pz 9 -0.580001 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528259D+00 + MO Center= -2.1D-02, -9.0D-01, -1.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.417524 5 Li s 123 -1.422861 7 Li s + 73 -0.963332 5 Li s 131 0.965924 7 Li s + 35 -0.842336 2 H py 55 0.841480 4 H py + 38 0.830893 2 H py 58 -0.830436 4 H py + 67 -0.575431 5 Li py 125 0.576118 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.537329D+00 + MO Center= -5.8D-03, -5.4D-01, -1.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.172868 5 Li s 123 1.165495 7 Li s + 32 -0.990493 2 H s 52 -0.991854 4 H s + 55 0.864348 4 H py 35 0.859784 2 H py + 58 -0.815260 4 H py 38 -0.810214 2 H py + 42 0.794824 3 H s 149 0.784348 8 H s + + Vector 146 Occ=0.000000D+00 E= 3.591507D+00 + MO Center= -1.6D-02, -7.1D-01, -1.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.697025 2 H s 52 -1.695583 4 H s + 65 1.172124 5 Li s 123 -1.169603 7 Li s + 56 0.592281 4 H pz 34 -0.583473 2 H px + 36 0.573843 2 H pz 54 -0.564451 4 H px + 59 -0.519219 4 H pz 33 -0.509417 2 H s + + Vector 147 Occ=0.000000D+00 E= 3.601575D+00 + MO Center= 4.4D-03, 6.8D-03, -9.4D-04, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.607520 1 Li s 94 1.571023 6 Li s + 42 0.878049 3 H s 149 0.871013 8 H s + 73 0.761721 5 Li s 131 0.760441 7 Li s + 14 -0.748134 1 Li s 102 -0.741298 6 Li s + 123 -0.668426 7 Li s 65 -0.664273 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.667346D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.390327 5 Li s 123 -1.391095 7 Li s + 46 -0.636788 3 H pz 153 -0.639602 8 H pz + 44 0.627015 3 H px 151 0.629931 8 H px + 32 0.583711 2 H s 52 -0.585042 4 H s + 49 0.551300 3 H pz 156 0.551168 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.810640D+00 + MO Center= 9.4D-03, 3.6D-01, 1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.304088 2 H s 52 2.303502 4 H s + 69 1.412759 5 Li s 127 1.413013 7 Li s + 42 1.239441 3 H s 149 1.235500 8 H s + 98 -0.925551 6 Li s 10 -0.905698 1 Li s + 102 0.903000 6 Li s 43 -0.892568 3 H s + + Vector 150 Occ=0.000000D+00 E= 3.869992D+00 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673503 3 H pz 153 0.669552 8 H pz + 44 0.663086 3 H px 151 -0.659574 8 H px + 49 0.634865 3 H pz 156 -0.631213 8 H pz + 47 -0.625711 3 H px 154 0.621368 8 H px + 124 0.150466 7 Li px 68 -0.148297 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.874542D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.346991 6 Li s 14 4.267573 1 Li s + 94 1.037161 6 Li s 6 -0.969689 1 Li s + 42 0.945208 3 H s 152 -0.938440 8 H py + 45 0.930199 3 H py 149 -0.932672 8 H s + 48 -0.874059 3 H py 155 0.861254 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.292646D+00 + MO Center= 6.4D-04, -2.6D-02, 1.0D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.446814 5 Li s 123 2.447692 7 Li s + 94 -1.712378 6 Li s 6 -1.687300 1 Li s + 60 -0.875499 5 Li s 118 -0.875822 7 Li s + 61 0.761955 5 Li s 119 0.762271 7 Li s + 89 0.756389 6 Li s 1 0.752546 1 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333210D+00 + MO Center= -2.4D-02, -1.2D+00, -3.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.354802 1 Li s 94 -3.343580 6 Li s + 14 -2.118282 1 Li s 102 2.113331 6 Li s + 1 -1.166757 1 Li s 89 1.163756 6 Li s + 98 1.062208 6 Li s 2 1.056334 1 Li s + 10 -1.051104 1 Li s 90 -1.053944 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.341282D+00 + MO Center= 1.4D-02, 8.4D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.075689 5 Li s 123 -3.074190 7 Li s + 60 -1.148558 5 Li s 118 1.148244 7 Li s + 61 0.989091 5 Li s 119 -0.988901 7 Li s + 80 -0.720566 5 Li dyy 138 0.720209 7 Li dyy + 77 -0.693857 5 Li dxx 82 -0.695484 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.397149D+00 + MO Center= -7.0D-03, -3.6D-01, -8.3D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.447880 1 Li s 94 2.442209 6 Li s + 65 2.120065 5 Li s 123 2.120771 7 Li s + 1 -0.867472 1 Li s 89 -0.868125 6 Li s + 60 -0.736448 5 Li s 118 -0.736646 7 Li s + 2 0.691363 1 Li s 27 -0.690425 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 4.736498D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.781656 3 H s 148 -1.783602 8 H s + 42 1.381120 3 H s 149 -1.382381 8 H s + 102 1.207765 6 Li s 14 -1.183152 1 Li s + 47 1.101805 3 H px 154 1.105996 8 H px + 49 1.084329 3 H pz 156 1.089312 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283893D+00 - MO Center= 6.5D-01, 8.4D-01, -6.3D-01, r^2= 2.7D+00 + Vector 1 Occ=1.000000D+00 E=-2.283694D+00 + MO Center= 6.8D-01, 8.3D-01, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.536539 5 Li s 61 0.346941 5 Li s - 118 0.312095 7 Li s 119 0.202265 7 Li s + 60 0.540983 5 Li s 61 0.349907 5 Li s + 118 0.304266 7 Li s 119 0.197257 7 Li s + 65 0.062477 5 Li s 86 -0.045208 5 Li dyy + 83 -0.043581 5 Li dxx 88 -0.043580 5 Li dzz + 123 0.030437 7 Li s 66 0.025892 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.283859D+00 - MO Center= -6.2D-01, 8.3D-01, 6.6D-01, r^2= 2.7D+00 + Vector 2 Occ=1.000000D+00 E=-2.283663D+00 + MO Center= -6.6D-01, 8.2D-01, 7.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.536693 7 Li s 119 0.346243 7 Li s - 60 -0.312361 5 Li s 61 -0.201062 5 Li s + 118 0.541130 7 Li s 119 0.349244 7 Li s + 60 -0.304528 5 Li s 61 -0.196083 5 Li s + 123 0.070244 7 Li s 144 -0.049277 7 Li dyy + 146 -0.045434 7 Li dzz 141 -0.044763 7 Li dxx + 65 -0.044224 5 Li s 86 0.030348 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.266963D+00 - MO Center= -4.8D-01, -1.2D+00, -4.7D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.267722D+00 + MO Center= -2.1D-01, -1.2D+00, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.534007 1 Li s 2 0.344944 1 Li s - 89 0.315098 6 Li s 90 0.204899 6 Li s + 1 0.481335 1 Li s 89 0.390770 6 Li s + 2 0.311300 1 Li s 90 0.253364 6 Li s + 6 0.069112 1 Li s 94 0.062272 6 Li s + 24 -0.042085 1 Li dxx 29 -0.042080 1 Li dzz + 27 -0.041282 1 Li dyy 115 -0.033603 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.266266D+00 - MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.267089D+00 + MO Center= 1.7D-01, -1.2D+00, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.534622 6 Li s 90 0.342753 6 Li s - 1 -0.316131 1 Li s 102 0.205066 6 Li s - 14 -0.203817 1 Li s 2 -0.201338 1 Li s + 89 0.482101 6 Li s 1 -0.391708 1 Li s + 90 0.308640 6 Li s 2 -0.250148 1 Li s + 14 -0.211570 1 Li s 102 0.211752 6 Li s + 98 0.070282 6 Li s 10 -0.064490 1 Li s + 112 -0.049500 6 Li dxx 117 -0.049153 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.534197D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.556040D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242400 3 H s 148 0.242616 8 H s - 40 0.190549 3 H s 147 0.190488 8 H s - 42 0.185792 3 H s 149 0.184607 8 H s + 41 0.242514 3 H s 148 0.242605 8 H s + 40 0.191421 3 H s 147 0.191320 8 H s + 42 0.185462 3 H s 149 0.184219 8 H s + 69 0.080290 5 Li s 127 0.080298 7 Li s + 65 0.076951 5 Li s 123 0.076937 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.665357D-01 - MO Center= -1.7D-02, -8.1D-01, -2.1D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.665143D-01 + MO Center= -1.6D-02, -8.1D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243951 2 H s 52 0.244116 4 H s - 31 0.185431 2 H s 51 0.185578 4 H s - 6 0.173991 1 Li s 94 0.172616 6 Li s + 32 0.244240 2 H s 52 0.244410 4 H s + 31 0.185484 2 H s 51 0.185613 4 H s + 6 0.173759 1 Li s 94 0.173144 6 Li s + 30 0.148544 2 H s 50 0.148650 4 H s + 65 0.104832 5 Li s 123 0.104762 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.196109D-01 - MO Center= -1.8D-02, -8.5D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.208075D-01 + MO Center= -1.7D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.264575 2 H s 52 -0.264420 4 H s - 31 0.209177 2 H s 51 -0.209063 4 H s - 30 0.163124 2 H s 50 -0.163030 4 H s + 32 0.264047 2 H s 52 -0.263901 4 H s + 31 0.209104 2 H s 51 -0.208987 4 H s + 30 0.163084 2 H s 50 -0.162998 4 H s + 65 -0.133020 5 Li s 123 0.133079 7 Li s + 73 -0.065469 5 Li s 131 0.065477 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.441644D-01 - MO Center= -8.2D-04, 3.0D-01, 8.0D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.437260D-01 + MO Center= 1.7D-03, 2.9D-01, 3.1D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.917123 6 Li s 14 0.893808 1 Li s - 42 0.319936 3 H s 149 -0.318437 8 H s - 10 0.273245 1 Li s 98 -0.274132 6 Li s - 6 0.254095 1 Li s 94 -0.252132 6 Li s + 102 -0.927651 6 Li s 14 0.911751 1 Li s + 42 0.319893 3 H s 149 -0.318647 8 H s + 10 0.275663 1 Li s 98 -0.276879 6 Li s + 6 0.256685 1 Li s 94 -0.255389 6 Li s + 43 0.126130 3 H s 150 -0.125040 8 H s - Vector 9 Occ=0.000000D+00 E=-1.195206D-01 - MO Center= -1.1D-02, -5.9D-01, -1.5D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.195078D-01 + MO Center= -1.7D-02, -9.3D-01, -2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.230616 6 Li s 14 0.211477 1 Li s - 10 0.207716 1 Li s 98 0.199588 6 Li s - 33 0.175668 2 H s 53 0.175689 4 H s + 102 0.268314 6 Li s 14 0.256334 1 Li s + 10 0.237818 1 Li s 98 0.231172 6 Li s + 33 0.174680 2 H s 53 0.174698 4 H s + 73 -0.170219 5 Li s 131 -0.170942 7 Li s + 32 -0.143102 2 H s 52 -0.143330 4 H s - Vector 10 Occ=0.000000D+00 E=-1.157242D-01 - MO Center= -1.8D-02, -1.0D+00, -2.4D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.160857D-01 + MO Center= -9.5D-03, -6.7D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.407762 1 Li s 73 -0.406902 5 Li s - 131 -0.406001 7 Li s 102 0.395866 6 Li s - 69 -0.376898 5 Li s 127 -0.376823 7 Li s - 65 -0.345232 5 Li s 123 -0.345083 7 Li s - 10 0.271681 1 Li s 98 0.270122 6 Li s + 73 -0.392951 5 Li s 131 -0.392422 7 Li s + 14 0.383827 1 Li s 69 -0.369091 5 Li s + 102 0.370720 6 Li s 127 -0.368530 7 Li s + 65 -0.349384 5 Li s 123 -0.348826 7 Li s + 10 0.251853 1 Li s 98 0.249172 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.100033D-01 - MO Center= 3.6D-02, 1.5D+00, 4.6D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.100923D-01 + MO Center= 3.4D-02, 1.5D+00, 4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.731287 5 Li s 131 -0.730973 7 Li s - 69 0.493749 5 Li s 127 -0.493753 7 Li s - 65 0.461324 5 Li s 123 -0.461443 7 Li s - 32 0.186819 2 H s 52 -0.186768 4 H s - 33 0.154835 2 H s 53 -0.154879 4 H s + 73 0.728591 5 Li s 131 -0.728724 7 Li s + 69 0.488628 5 Li s 127 -0.489003 7 Li s + 65 0.462168 5 Li s 123 -0.462527 7 Li s + 32 0.185691 2 H s 52 -0.185541 4 H s + 33 0.150605 2 H s 53 -0.150886 4 H s - Vector 12 Occ=0.000000D+00 E=-8.734336D-02 - MO Center= -2.1D-02, -1.9D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.737674D-02 + MO Center= -1.7D-02, -2.0D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213546 1 Li pz 97 0.212084 6 Li pz - 7 0.210377 1 Li px 95 -0.208863 6 Li px - 13 -0.176384 1 Li pz 101 0.175955 6 Li pz - 11 0.173750 1 Li px 99 -0.173496 6 Li px - 124 0.162486 7 Li px 68 -0.160466 5 Li pz + 9 -0.213219 1 Li pz 97 0.212209 6 Li pz + 7 0.209797 1 Li px 95 -0.208769 6 Li px + 13 -0.176002 1 Li pz 101 0.175400 6 Li pz + 11 0.173184 1 Li px 99 -0.172494 6 Li px + 124 0.163349 7 Li px 66 -0.160144 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.391586D-02 - MO Center= -2.7D-01, -1.2D+00, -2.8D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.360674D-02 + MO Center= -1.8D-01, -1.2D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.751663 1 Li s 102 -1.308041 6 Li s - 10 0.988539 1 Li s 98 -0.915984 6 Li s - 43 -0.850053 3 H s 150 0.783444 8 H s - 42 -0.352413 3 H s 6 0.332400 1 Li s - 149 0.325186 8 H s 94 -0.283836 6 Li s + 14 1.667563 1 Li s 102 -1.382670 6 Li s + 10 0.986270 1 Li s 98 -0.942378 6 Li s + 43 -0.847195 3 H s 150 0.807032 8 H s + 42 -0.350950 3 H s 149 0.334100 8 H s + 6 0.325289 1 Li s 94 -0.296148 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.173057D-02 - MO Center= 2.6D-01, 2.8D-01, 2.6D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.150184D-02 + MO Center= 1.7D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.885611 6 Li s 73 -1.672386 5 Li s - 131 -1.671295 7 Li s 14 1.434954 1 Li s - 33 -0.467310 2 H s 53 -0.467421 4 H s - 98 0.466897 6 Li s 150 -0.404899 8 H s - 16 0.288755 1 Li py 104 0.288025 6 Li py + 102 1.850381 6 Li s 73 -1.721069 5 Li s + 131 -1.721549 7 Li s 14 1.572923 1 Li s + 33 -0.475819 2 H s 53 -0.476166 4 H s + 98 0.414874 6 Li s 150 -0.367003 8 H s + 16 0.296754 1 Li py 104 0.296273 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.268886D-02 - MO Center= 5.1D-02, 1.8D+00, 5.2D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.282539D-02 + MO Center= 8.1D-02, 1.8D+00, 1.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.536959 1 Li s 98 0.509556 6 Li s - 71 0.322418 5 Li py 129 0.323648 7 Li py - 6 0.283151 1 Li s 33 -0.283581 2 H s - 53 -0.284014 4 H s 94 0.277918 6 Li s - 127 -0.262490 7 Li s 69 -0.260663 5 Li s + 10 0.527763 1 Li s 98 0.503611 6 Li s + 71 0.326346 5 Li py 129 0.324287 7 Li py + 131 0.290309 7 Li s 73 0.288732 5 Li s + 6 0.284724 1 Li s 53 -0.284188 4 H s + 33 -0.281942 2 H s 94 0.280082 6 Li s - Vector 16 Occ=0.000000D+00 E=-6.210578D-02 - MO Center= -1.4D-02, -1.1D+00, -1.1D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.233541D-02 + MO Center= -4.6D-02, -1.1D+00, 2.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.683733 5 Li s 127 -0.682888 7 Li s - 65 0.310914 5 Li s 123 -0.310501 7 Li s - 133 -0.304639 7 Li py 75 0.303101 5 Li py - 72 0.206067 5 Li pz 128 -0.202666 7 Li px - 130 0.200950 7 Li pz 70 -0.198189 5 Li px + 69 0.694937 5 Li s 127 -0.689102 7 Li s + 65 0.311887 5 Li s 123 -0.309102 7 Li s + 133 -0.309515 7 Li py 75 0.303546 5 Li py + 72 0.210440 5 Li pz 128 -0.210470 7 Li px + 130 0.208426 7 Li pz 70 -0.202006 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.059399D-02 - MO Center= -9.6D-02, 1.5D+00, -8.7D-02, r^2= 5.7D+01 + Vector 17 Occ=0.000000D+00 E=-5.036869D-02 + MO Center= -4.2D-02, 1.4D+00, -3.5D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.359083 6 Li s 14 11.253498 1 Li s - 15 1.501432 1 Li px 17 1.479502 1 Li pz - 103 1.475602 6 Li px 98 -1.445050 6 Li s - 105 1.448549 6 Li pz 10 1.430525 1 Li s - 132 0.683368 7 Li px 76 0.672026 5 Li pz + 102 -11.066512 6 Li s 14 11.002654 1 Li s + 98 -1.482717 6 Li s 10 1.470469 1 Li s + 15 1.456893 1 Li px 17 1.436058 1 Li pz + 103 1.436013 6 Li px 105 1.410382 6 Li pz + 132 0.674109 7 Li px 74 0.664077 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.929158D-02 - MO Center= 7.8D-02, -1.1D+00, 6.9D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.907239D-02 + MO Center= 3.3D-02, -1.1D+00, 2.4D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.452830 5 Li s 131 2.452560 7 Li s - 102 -1.914927 6 Li s 14 -1.274520 1 Li s - 104 -0.741837 6 Li py 16 -0.667638 1 Li py - 103 0.549498 6 Li px 105 0.536966 6 Li pz - 15 -0.491592 1 Li px 17 -0.487500 1 Li pz + 73 2.484451 5 Li s 131 2.487642 7 Li s + 102 -1.784601 6 Li s 14 -1.467231 1 Li s + 104 -0.739674 6 Li py 16 -0.683775 1 Li py + 103 0.520925 6 Li px 105 0.508583 6 Li pz + 15 -0.504636 1 Li px 17 -0.500302 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.270761D-02 - MO Center= 9.2D-02, 3.7D+00, 6.8D-02, r^2= 6.1D+01 + Vector 19 Occ=0.000000D+00 E=-4.255130D-02 + MO Center= 1.4D-01, 3.7D+00, 1.7D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.107075 5 Li s 131 -7.018056 7 Li s - 75 -1.631555 5 Li py 133 1.603578 7 Li py - 134 1.558414 7 Li pz 74 -1.539155 5 Li px - 76 1.501043 5 Li pz 132 -1.471445 7 Li px - 69 0.428032 5 Li s 127 -0.423188 7 Li s + 73 6.946165 5 Li s 131 -6.671369 7 Li s + 75 -1.610537 5 Li py 133 1.557094 7 Li py + 74 -1.527664 5 Li px 134 1.516940 7 Li pz + 76 1.485869 5 Li pz 132 -1.429488 7 Li px + 69 0.433980 5 Li s 127 -0.419770 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.262315D-02 - MO Center= -9.5D-02, -3.0D+00, -6.6D-02, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.249007D-02 + MO Center= -1.4D-01, -3.0D+00, -9.8D-03, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.344473 1 Li s 73 -9.058402 5 Li s - 131 -9.102378 7 Li s 102 8.952565 6 Li s - 16 2.352748 1 Li py 104 2.345122 6 Li py - 134 1.410342 7 Li pz 74 1.370969 5 Li px - 76 -1.334694 5 Li pz 132 -1.329786 7 Li px + 14 9.372723 1 Li s 131 -9.258659 7 Li s + 73 -9.039557 5 Li s 102 9.076127 6 Li s + 16 2.347035 1 Li py 104 2.352800 6 Li py + 134 1.435720 7 Li pz 74 1.361231 5 Li px + 132 -1.355515 7 Li px 76 -1.326795 5 Li pz - Vector 21 Occ=0.000000D+00 E=-3.858185D-02 - MO Center= -1.1D-01, -2.0D+00, -1.2D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.871381D-02 + MO Center= -8.7D-02, -2.0D+00, -9.4D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.488682 5 Li s 131 -11.486490 7 Li s - 75 -2.643076 5 Li py 133 2.637995 7 Li py - 17 2.193442 1 Li pz 15 -2.165501 1 Li px - 105 2.132422 6 Li pz 103 -2.107674 6 Li px - 134 0.572848 7 Li pz 74 -0.549674 5 Li px + 73 11.812337 5 Li s 131 -11.804567 7 Li s + 75 -2.646172 5 Li py 133 2.639581 7 Li py + 17 2.185766 1 Li pz 15 -2.148442 1 Li px + 105 2.144814 6 Li pz 103 -2.106924 6 Li px + 134 0.670282 7 Li pz 74 -0.649567 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.763526D-02 - MO Center= 4.9D-02, 7.0D-01, 5.2D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.739563D-02 + MO Center= 3.3D-02, 7.1D-01, 3.6D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.162891 7 Li px 74 1.155519 5 Li px - 76 1.152518 5 Li pz 134 -1.145551 7 Li pz - 103 0.288313 6 Li px 105 -0.284445 6 Li pz - 131 0.215235 7 Li s 15 -0.199428 1 Li px - 17 0.188961 1 Li pz 13 -0.178167 1 Li pz + 132 -1.173714 7 Li px 74 1.163223 5 Li px + 76 1.153380 5 Li pz 134 -1.142382 7 Li pz + 105 -0.255920 6 Li pz 103 0.247911 6 Li px + 17 0.196793 1 Li pz 15 -0.192150 1 Li px + 13 -0.176755 1 Li pz 11 0.173818 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.723188D-02 - MO Center= -3.3D-01, 1.0D+00, -3.2D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.696498D-02 + MO Center= -1.9D-01, 1.0D+00, -1.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.249344 1 Li s 73 -6.127165 5 Li s - 131 -6.089593 7 Li s 102 4.935973 6 Li s - 75 1.794577 5 Li py 133 1.778295 7 Li py - 15 1.614726 1 Li px 17 1.591340 1 Li pz - 103 -1.173681 6 Li px 105 -1.160664 6 Li pz + 14 7.178014 1 Li s 73 -6.490229 5 Li s + 131 -6.489627 7 Li s 102 5.757663 6 Li s + 75 1.842359 5 Li py 133 1.831859 7 Li py + 15 1.562408 1 Li px 17 1.540086 1 Li pz + 103 -1.291197 6 Li px 105 -1.267218 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.656997D-02 - MO Center= 3.0D-01, -3.1D+00, 2.7D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.629660D-02 + MO Center= 1.5D-01, -3.1D+00, 1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.695758 6 Li s 14 -12.270238 1 Li s - 103 -2.362517 6 Li px 104 2.317301 6 Li py - 105 -2.323263 6 Li pz 15 -2.152639 1 Li px - 17 -2.139324 1 Li pz 16 -1.983751 1 Li py - 73 -0.743990 5 Li s 98 0.703619 6 Li s + 102 -13.125040 6 Li s 14 12.257076 1 Li s + 103 2.277563 6 Li px 104 -2.268782 6 Li py + 105 2.224048 6 Li pz 15 2.183180 1 Li px + 17 2.156009 1 Li pz 16 1.988191 1 Li py + 150 0.713484 8 H s 98 -0.705064 6 Li s - Vector 25 Occ=0.000000D+00 E=-3.087081D-02 - MO Center= 1.4D-02, -1.2D+00, 7.9D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.066941D-02 + MO Center= -7.4D-03, -1.2D+00, -1.2D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.496118 6 Li pz 103 -4.418234 6 Li px - 17 -4.385750 1 Li pz 15 4.315354 1 Li px - 132 -3.004839 7 Li px 74 2.986635 5 Li px - 76 2.959089 5 Li pz 134 -2.943308 7 Li pz - 73 0.329839 5 Li s 101 0.321021 6 Li pz + 105 4.470160 6 Li pz 17 -4.405477 1 Li pz + 103 -4.398892 6 Li px 15 4.337875 1 Li px + 74 2.986382 5 Li px 132 -2.959170 7 Li px + 134 -2.936488 7 Li pz 76 2.910463 5 Li pz + 101 0.332187 6 Li pz 13 -0.327714 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.028357D-02 - MO Center= 7.0D-02, 1.6D+00, 8.5D-02, r^2= 6.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.028981D-02 + MO Center= 7.3D-02, 1.7D+00, 4.0D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.765329 1 Li s 73 -14.222872 5 Li s - 131 -14.170357 7 Li s 102 13.943471 6 Li s - 75 3.075463 5 Li py 133 3.067592 7 Li py - 104 2.260285 6 Li py 16 2.035060 1 Li py - 10 -1.047390 1 Li s 98 -1.033428 6 Li s + 14 13.759826 1 Li s 131 -13.447996 7 Li s + 73 -13.350914 5 Li s 102 13.383525 6 Li s + 75 2.931418 5 Li py 133 2.913044 7 Li py + 104 2.084082 6 Li py 16 1.972588 1 Li py + 10 -1.163347 1 Li s 98 -1.150684 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.000068D-02 - MO Center= -1.9D-02, -5.3D-01, -2.2D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.973728D-02 + MO Center= -8.8D-03, -5.4D-01, -1.1D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.949389 1 Li py 102 -5.798265 6 Li s - 104 5.683015 6 Li py 14 5.546407 1 Li s - 103 3.681769 6 Li px 105 3.647320 6 Li pz - 15 3.458816 1 Li px 17 3.373514 1 Li pz - 74 -2.721377 5 Li px 132 -2.715742 7 Li px + 16 -5.920932 1 Li py 14 5.814820 1 Li s + 102 -5.771107 6 Li s 104 5.669512 6 Li py + 103 3.673249 6 Li px 105 3.645604 6 Li pz + 15 3.474322 1 Li px 17 3.388688 1 Li pz + 74 -2.704344 5 Li px 132 -2.716433 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.956162D-02 - MO Center= 1.0D-02, 3.5D-01, 7.3D-03, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.942031D-02 + MO Center= -5.1D-03, 3.1D-01, 3.7D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.041573 5 Li s 131 -17.960943 7 Li s - 76 4.173047 5 Li pz 132 -4.097731 7 Li px - 134 4.114140 7 Li pz 74 -4.070405 5 Li px - 133 -1.237832 7 Li py 75 1.181999 5 Li py - 127 0.731373 7 Li s 69 -0.725557 5 Li s + 73 18.451254 5 Li s 131 -18.354107 7 Li s + 76 4.224973 5 Li pz 132 -4.146896 7 Li px + 134 4.143398 7 Li pz 74 -4.087192 5 Li px + 133 -1.119555 7 Li py 75 1.056649 5 Li py + 69 -0.736174 5 Li s 127 0.735933 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.634816D-02 - MO Center= 5.0D-03, 1.4D+00, 6.6D-03, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.659063D-02 + MO Center= 2.0D-02, 1.3D+00, 2.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.004721 6 Li s 73 -23.731926 5 Li s - 131 -23.695770 7 Li s 14 22.311628 1 Li s - 75 4.677024 5 Li py 133 4.630225 7 Li py - 104 3.208893 6 Li py 134 3.138888 7 Li pz - 16 3.075784 1 Li py 74 3.063113 5 Li px + 73 -26.002227 5 Li s 131 -26.001678 7 Li s + 102 25.706317 6 Li s 14 25.277208 1 Li s + 75 5.007019 5 Li py 133 4.972983 7 Li py + 104 3.602351 6 Li py 16 3.530975 1 Li py + 134 3.352784 7 Li pz 74 3.277182 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.128922D-02 - MO Center= -2.0D-03, 3.0D-01, -3.0D-04, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.102625D-02 + MO Center= -7.8D-03, 2.8D-01, -6.7D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.917796 1 Li s 102 -101.684950 6 Li s - 15 12.685301 1 Li px 17 12.520800 1 Li pz - 103 12.446289 6 Li px 105 12.216480 6 Li pz - 104 -6.897528 6 Li py 16 6.120198 1 Li py - 74 3.406285 5 Li px 132 3.379870 7 Li px + 14 102.613112 1 Li s 102 -102.631588 6 Li s + 15 12.765886 1 Li px 17 12.591645 1 Li pz + 103 12.538472 6 Li px 105 12.301767 6 Li pz + 104 -7.005254 6 Li py 16 6.085127 1 Li py + 74 3.405560 5 Li px 132 3.410292 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.744163D-02 - MO Center= -1.8D-01, -3.2D+00, 1.4D-01, r^2= 6.5D+01 + Vector 31 Occ=0.000000D+00 E=-1.783590D-02 + MO Center= -3.4D-02, -3.3D+00, -6.0D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.187175 5 Li s 102 -42.880231 6 Li s - 14 -40.352866 1 Li s 131 35.928738 7 Li s - 104 -8.278273 6 Li py 16 -7.799456 1 Li py - 75 -6.797281 5 Li py 133 -4.885806 7 Li py - 15 -4.715558 1 Li px 105 4.644151 6 Li pz + 102 41.318702 6 Li s 14 40.154318 1 Li s + 131 -40.276058 7 Li s 73 -39.994400 5 Li s + 104 8.115054 6 Li py 16 7.729424 1 Li py + 75 5.613475 5 Li py 133 5.625254 7 Li py + 15 4.150921 1 Li px 17 4.154071 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.737769D-02 - MO Center= 1.3D-01, -1.5D+00, -2.3D-01, r^2= 7.1D+01 + Vector 32 Occ=0.000000D+00 E=-1.762519D-02 + MO Center= -4.1D-02, -1.3D+00, -3.7D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 46.154131 7 Li s 73 -35.950806 5 Li s - 133 -8.213890 7 Li py 75 6.800829 5 Li py - 17 -5.520464 1 Li pz 102 -5.387496 6 Li s - 103 5.406826 6 Li px 14 -4.953355 1 Li s - 134 -4.476219 7 Li pz 15 4.443963 1 Li px + 73 43.125834 5 Li s 131 -42.907491 7 Li s + 75 -7.777334 5 Li py 133 7.705851 7 Li py + 17 5.158623 1 Li pz 105 5.135279 6 Li pz + 15 -5.093041 1 Li px 103 -5.024712 6 Li px + 134 4.295422 7 Li pz 74 -4.211234 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.184753D-02 - MO Center= -2.0D-02, 3.5D-01, -2.1D-02, r^2= 7.0D+01 + Vector 33 Occ=0.000000D+00 E=-1.210383D-02 + MO Center= -1.3D-02, 1.7D-01, -1.3D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.027549 5 Li s 131 -40.078133 7 Li s - 134 6.888492 7 Li pz 76 6.826609 5 Li pz - 74 -6.758684 5 Li px 132 -6.741204 7 Li px - 75 -3.668063 5 Li py 133 3.604706 7 Li py - 69 2.329173 5 Li s 127 -2.330392 7 Li s + 73 37.815465 5 Li s 131 -37.793844 7 Li s + 134 6.679099 7 Li pz 74 -6.560506 5 Li px + 76 6.589377 5 Li pz 132 -6.497659 7 Li px + 75 -3.309660 5 Li py 133 3.239440 7 Li py + 69 2.346452 5 Li s 127 -2.347960 7 Li s - Vector 34 Occ=0.000000D+00 E=-7.988775D-03 - MO Center= -9.9D-02, -4.8D-01, -9.9D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.014612D-03 + MO Center= -7.5D-02, -4.2D-01, -7.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.774841 1 Li s 102 -11.484340 6 Li s - 150 -6.559001 8 H s 43 6.385352 3 H s - 10 -4.156987 1 Li s 98 3.611293 6 Li s - 16 2.344447 1 Li py 104 -2.006524 6 Li py - 15 1.626042 1 Li px 17 1.613471 1 Li pz + 14 12.973495 1 Li s 102 -11.321711 6 Li s + 150 -6.594097 8 H s 43 6.468482 3 H s + 10 -4.034690 1 Li s 98 3.564445 6 Li s + 16 2.193682 1 Li py 104 -1.984482 6 Li py + 15 1.551562 1 Li px 17 1.539807 1 Li pz - Vector 35 Occ=0.000000D+00 E=-5.140834D-03 - MO Center= 3.2D-02, 1.7D-01, 2.9D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.182720D-03 + MO Center= 6.8D-02, 5.2D-01, 6.0D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.724879 6 Li pz 103 -3.705777 6 Li px - 15 3.641356 1 Li px 17 -3.650320 1 Li pz - 74 2.952133 5 Li px 132 -2.829898 7 Li px - 134 -2.836616 7 Li pz 76 2.712683 5 Li pz - 99 1.395056 6 Li px 101 -1.378943 6 Li pz + 14 21.626683 1 Li s 73 -21.193746 5 Li s + 131 -21.189792 7 Li s 102 20.838145 6 Li s + 98 -7.012811 6 Li s 10 -6.628747 1 Li s + 69 4.439965 5 Li s 127 4.404930 7 Li s + 33 4.109505 2 H s 53 4.091950 4 H s - Vector 36 Occ=0.000000D+00 E=-4.827819D-03 - MO Center= 7.2D-02, 5.7D-01, 7.5D-02, r^2= 5.3D+01 + Vector 36 Occ=0.000000D+00 E=-4.982832D-03 + MO Center= 1.1D-03, 1.7D-01, 2.4D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.404547 1 Li s 73 -20.848329 5 Li s - 131 -20.887496 7 Li s 102 20.431459 6 Li s - 98 -7.352125 6 Li s 10 -6.866085 1 Li s - 69 4.838537 5 Li s 127 4.809222 7 Li s - 33 4.059383 2 H s 53 4.050337 4 H s + 105 3.764814 6 Li pz 17 -3.713266 1 Li pz + 103 -3.718552 6 Li px 15 3.662687 1 Li px + 74 2.900572 5 Li px 132 -2.845610 7 Li px + 134 -2.837265 7 Li pz 76 2.783596 5 Li pz + 101 -1.386207 6 Li pz 99 1.372425 6 Li px - Vector 37 Occ=0.000000D+00 E=-3.626962D-03 - MO Center= 3.2D-02, 2.0D+00, 4.9D-02, r^2= 3.5D+01 + Vector 37 Occ=0.000000D+00 E=-3.491067D-03 + MO Center= 4.6D-02, 2.1D+00, 6.3D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.707849 5 Li s 127 -7.721769 7 Li s - 33 4.026751 2 H s 53 -4.039189 4 H s - 71 -2.870616 5 Li py 129 2.849677 7 Li py - 130 2.314278 7 Li pz 70 -2.259712 5 Li px - 131 2.263819 7 Li s 73 -2.200853 5 Li s + 69 7.656808 5 Li s 127 -7.674620 7 Li s + 53 -4.059046 4 H s 33 4.031549 2 H s + 71 -2.879079 5 Li py 129 2.857904 7 Li py + 131 2.839327 7 Li s 73 -2.757754 5 Li s + 130 2.300414 7 Li pz 70 -2.246467 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.133314D-03 - MO Center= -2.4D-02, -1.1D-01, -2.4D-02, r^2= 4.5D+01 + Vector 38 Occ=0.000000D+00 E=-9.463993D-04 + MO Center= -8.1D-03, 2.1D-02, -3.1D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.772459 5 Li s 127 4.775319 7 Li s - 33 -3.661466 2 H s 53 -3.659934 4 H s - 43 -2.077644 3 H s 150 -2.001343 8 H s - 130 -1.639276 7 Li pz 70 -1.605428 5 Li px - 72 1.601115 5 Li pz 128 1.581794 7 Li px + 69 5.016544 5 Li s 127 5.028174 7 Li s + 33 -3.505080 2 H s 53 -3.498870 4 H s + 43 -2.062244 3 H s 150 -1.986868 8 H s + 14 1.794088 1 Li s 130 -1.711916 7 Li pz + 70 -1.675437 5 Li px 72 1.659951 5 Li pz - Vector 39 Occ=0.000000D+00 E= 6.605926D-04 - MO Center= -5.3D-03, -3.4D-01, -7.6D-03, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 8.376242D-04 + MO Center= -8.2D-03, -3.5D-01, -9.2D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.331690 1 Li s 102 -12.070613 6 Li s - 16 -4.112716 1 Li py 103 3.898765 6 Li px - 104 3.892771 6 Li py 105 3.853389 6 Li pz - 15 3.777681 1 Li px 17 3.695465 1 Li pz - 98 2.248516 6 Li s 10 -2.078294 1 Li s + 14 12.907482 1 Li s 102 -12.877776 6 Li s + 16 -4.142776 1 Li py 103 3.997089 6 Li px + 105 3.955492 6 Li pz 15 3.864090 1 Li px + 104 3.853121 6 Li py 17 3.780410 1 Li pz + 98 2.097582 6 Li s 10 -1.976346 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.386605D-02 - MO Center= 2.8D-02, -1.8D-01, 2.6D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.419310D-02 + MO Center= 2.4D-02, -1.8D-01, 2.3D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.606438 1 Li s 102 -94.733415 6 Li s - 10 17.198463 1 Li s 98 -16.147582 6 Li s - 15 11.951703 1 Li px 17 11.794525 1 Li pz - 103 11.288338 6 Li px 105 11.066918 6 Li pz - 104 -7.301976 6 Li py 16 7.053340 1 Li py + 14 99.143550 1 Li s 102 -95.874702 6 Li s + 10 17.333991 1 Li s 98 -16.477324 6 Li s + 15 11.983595 1 Li px 17 11.829341 1 Li pz + 103 11.386548 6 Li px 105 11.169812 6 Li pz + 104 -7.433124 6 Li py 16 7.021775 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.490989D-02 - MO Center= -4.7D-02, -2.0D+00, -5.7D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.481775D-02 + MO Center= -5.2D-02, -2.1D+00, -6.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 33.202780 6 Li s 73 -22.170071 5 Li s - 131 -22.187951 7 Li s 14 12.186840 1 Li s - 69 -6.856950 5 Li s 127 -6.860250 7 Li s - 98 6.579486 6 Li s 104 4.111066 6 Li py - 75 3.996298 5 Li py 133 3.974693 7 Li py + 102 30.758193 6 Li s 73 -22.039611 5 Li s + 131 -22.040841 7 Li s 14 14.365472 1 Li s + 69 -6.946219 5 Li s 127 -6.946732 7 Li s + 98 6.272552 6 Li s 75 3.951019 5 Li py + 104 3.916688 6 Li py 133 3.930538 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.538882D-02 - MO Center= 4.4D-03, -3.9D-01, 2.9D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.549111D-02 + MO Center= 4.2D-03, -4.0D-01, 2.5D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.976247 6 Li pz 13 -0.967645 1 Li pz - 99 -0.959920 6 Li px 11 0.953085 1 Li px - 105 -0.909273 6 Li pz 17 0.893586 1 Li pz - 103 0.894113 6 Li px 15 -0.874364 1 Li px - 128 0.719853 7 Li px 72 -0.711225 5 Li pz + 101 0.979681 6 Li pz 13 -0.968005 1 Li pz + 99 -0.962883 6 Li px 11 0.953964 1 Li px + 105 -0.914116 6 Li pz 17 0.906690 1 Li pz + 103 0.901437 6 Li px 15 -0.891561 1 Li px + 128 0.713060 7 Li px 72 -0.701622 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.323992D-02 - MO Center= 1.1D-02, 1.2D+00, 1.6D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.304912D-02 + MO Center= 1.3D-02, 1.2D+00, 1.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.805912 5 Li s 131 -17.562558 7 Li s - 127 4.042139 7 Li s 33 -3.941549 2 H s - 69 -3.929464 5 Li s 53 3.899948 4 H s - 76 3.401284 5 Li pz 134 3.365295 7 Li pz - 74 -3.336235 5 Li px 132 -3.329705 7 Li px + 73 17.391597 5 Li s 131 -17.101834 7 Li s + 127 4.129134 7 Li s 69 -4.000479 5 Li s + 33 -3.957754 2 H s 53 3.912334 4 H s + 76 3.356634 5 Li pz 134 3.316174 7 Li pz + 74 -3.289879 5 Li px 132 -3.277432 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.378034D-02 - MO Center= 1.3D-02, 7.9D-01, 1.7D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.336482D-02 + MO Center= 1.3D-02, 8.1D-01, 1.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 19.361773 1 Li s 102 19.280315 6 Li s - 131 -19.230704 7 Li s 73 -18.997122 5 Li s - 69 -7.911673 5 Li s 127 -7.856157 7 Li s - 98 5.060115 6 Li s 10 4.906310 1 Li s - 104 3.440405 6 Li py 16 3.358241 1 Li py + 14 18.238459 1 Li s 102 18.061144 6 Li s + 131 -18.093543 7 Li s 73 -17.806518 5 Li s + 69 -7.862071 5 Li s 127 -7.792033 7 Li s + 98 5.190332 6 Li s 10 5.117129 1 Li s + 71 3.233022 5 Li py 104 3.238323 6 Li py - Vector 45 Occ=0.000000D+00 E= 3.766822D-02 - MO Center= -1.2D-02, -1.1D+00, -1.7D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.760906D-02 + MO Center= -1.8D-02, -1.1D+00, -2.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.810499 1 Li s 102 -36.659352 6 Li s - 10 8.814675 1 Li s 98 -8.844617 6 Li s - 15 4.077589 1 Li px 17 4.011075 1 Li pz - 103 3.982285 6 Li px 105 3.899264 6 Li pz - 11 3.118657 1 Li px 13 3.078799 1 Li pz + 14 36.476141 1 Li s 102 -36.365963 6 Li s + 10 8.897642 1 Li s 98 -8.909605 6 Li s + 15 4.019031 1 Li px 17 3.965777 1 Li pz + 103 3.932867 6 Li px 105 3.864134 6 Li pz + 11 3.137922 1 Li px 13 3.099675 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.364970D-02 - MO Center= 8.5D-03, 2.2D-01, 1.2D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.335395D-02 + MO Center= 1.3D-02, 2.1D-01, 3.0D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.171660 5 Li s 131 -28.206230 7 Li s - 33 -6.113849 2 H s 53 6.120171 4 H s - 75 -4.199350 5 Li py 133 4.171403 7 Li py - 134 3.291025 7 Li pz 74 -3.209760 5 Li px - 76 3.108815 5 Li pz 132 -3.075371 7 Li px + 73 27.877902 5 Li s 131 -27.878407 7 Li s + 33 -6.108277 2 H s 53 6.116329 4 H s + 75 -4.163146 5 Li py 133 4.128731 7 Li py + 134 3.252166 7 Li pz 74 -3.182838 5 Li px + 76 3.067683 5 Li pz 132 -3.039126 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.586369D-02 - MO Center= 1.8D-02, 9.1D-01, 2.0D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.546891D-02 + MO Center= 1.0D-02, 8.9D-01, 2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.558799 5 Li s 131 -4.544679 7 Li s - 14 4.395409 1 Li s 102 4.126437 6 Li s - 43 3.880706 3 H s 150 3.711026 8 H s - 98 -2.199026 6 Li s 10 -2.124965 1 Li s - 129 -1.969265 7 Li py 71 -1.959448 5 Li py + 131 -5.264936 7 Li s 73 -5.184858 5 Li s + 14 5.071602 1 Li s 102 4.812401 6 Li s + 43 3.908213 3 H s 150 3.754414 8 H s + 98 -2.072920 6 Li s 10 -1.996008 1 Li s + 129 -1.876837 7 Li py 71 -1.864204 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.367845D-02 - MO Center= 9.2D-03, 2.6D-01, 1.0D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.375897D-02 + MO Center= 1.0D-02, 2.4D-01, 1.2D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.874002 5 Li s 127 10.873762 7 Li s - 102 -7.698623 6 Li s 14 -6.361424 1 Li s - 73 5.714994 5 Li s 131 5.722214 7 Li s - 43 -3.445853 3 H s 150 -3.339624 8 H s - 33 -2.692617 2 H s 53 -2.694010 4 H s + 69 10.920634 5 Li s 127 10.920772 7 Li s + 102 -7.789910 6 Li s 14 -6.903664 1 Li s + 73 6.033730 5 Li s 131 6.028065 7 Li s + 43 -3.361021 3 H s 150 -3.278484 8 H s + 33 -2.832507 2 H s 53 -2.831629 4 H s - Vector 49 Occ=0.000000D+00 E= 6.675031D-02 - MO Center= -1.4D-01, -2.0D+00, -1.5D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.657022D-02 + MO Center= -7.9D-02, -2.0D+00, -8.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.034914 5 Li s 131 -10.053900 7 Li s - 69 -8.073013 5 Li s 127 8.068887 7 Li s - 33 3.287608 2 H s 53 -3.275720 4 H s - 13 -2.561584 1 Li pz 11 2.514868 1 Li px - 101 -2.369745 6 Li pz 99 2.327473 6 Li px + 73 9.805650 5 Li s 131 -9.806345 7 Li s + 69 -7.993679 5 Li s 127 7.993387 7 Li s + 33 3.243706 2 H s 53 -3.244006 4 H s + 13 -2.512339 1 Li pz 11 2.473728 1 Li px + 101 -2.432669 6 Li pz 99 2.394882 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.056875D-02 - MO Center= 9.4D-02, -1.6D-01, 8.4D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.066313D-02 + MO Center= 4.4D-02, -1.7D-01, 2.0D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.318303 6 Li pz 103 -2.266838 6 Li px - 101 -2.239027 6 Li pz 99 2.190350 6 Li px - 17 -2.102068 1 Li pz 15 2.086791 1 Li px - 11 -1.974504 1 Li px 13 1.983368 1 Li pz - 132 -1.716570 7 Li px 76 1.694671 5 Li pz + 105 2.288105 6 Li pz 103 -2.211483 6 Li px + 101 -2.196773 6 Li pz 15 2.170344 1 Li px + 17 -2.163515 1 Li pz 99 2.114070 6 Li px + 11 -2.063629 1 Li px 13 2.049242 1 Li pz + 132 -1.674086 7 Li px 74 1.659680 5 Li px - Vector 51 Occ=0.000000D+00 E= 7.080791D-02 - MO Center= -2.7D-02, -2.2D-01, -2.0D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.090633D-02 + MO Center= -3.1D-02, -2.4D-01, -1.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.129045 1 Li s 102 -29.802954 6 Li s - 10 -21.535479 1 Li s 98 21.419239 6 Li s - 11 -3.609826 1 Li px 13 -3.577820 1 Li pz - 99 -3.533782 6 Li px 100 3.504836 6 Li py - 101 -3.447980 6 Li pz 12 -3.317223 1 Li py + 14 30.289428 1 Li s 102 -30.112526 6 Li s + 10 -21.638247 1 Li s 98 21.620676 6 Li s + 11 -3.631351 1 Li px 13 -3.617741 1 Li pz + 99 -3.569232 6 Li px 100 3.531673 6 Li py + 101 -3.466039 6 Li pz 12 -3.282962 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.696240D-02 - MO Center= 2.0D-03, -9.8D-01, -3.4D-03, r^2= 1.9D+01 + Vector 52 Occ=0.000000D+00 E= 7.625188D-02 + MO Center= -7.4D-03, -8.4D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.646012 6 Li s 73 -9.980772 5 Li s - 131 -9.992479 7 Li s 14 9.624489 1 Li s - 33 -7.374872 2 H s 53 -7.379339 4 H s - 69 5.987819 5 Li s 127 5.998342 7 Li s - 98 -3.143388 6 Li s 10 -2.113784 1 Li s + 33 8.538094 2 H s 53 8.539917 4 H s + 102 -5.106636 6 Li s 73 4.635396 5 Li s + 131 4.627350 7 Li s 14 -4.414223 1 Li s + 10 -1.859287 1 Li s 67 1.733531 5 Li py + 125 1.734636 7 Li py 43 -1.665169 3 H s - Vector 53 Occ=0.000000D+00 E= 7.886346D-02 - MO Center= -1.5D-02, -2.4D-01, -1.9D-02, r^2= 3.1D+01 + Vector 53 Occ=0.000000D+00 E= 7.854501D-02 + MO Center= -1.7D-02, -4.1D-01, -1.8D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 20.643646 6 Li s 73 -19.974219 5 Li s - 131 -19.900135 7 Li s 14 19.376513 1 Li s - 69 18.387253 5 Li s 98 -18.422869 6 Li s - 127 18.369361 7 Li s 10 -17.249781 1 Li s - 43 -7.128388 3 H s 150 -6.977896 8 H s + 102 22.115816 6 Li s 73 -21.577941 5 Li s + 131 -21.580116 7 Li s 14 21.257510 1 Li s + 69 19.086395 5 Li s 127 19.089452 7 Li s + 98 -18.267505 6 Li s 10 -17.521666 1 Li s + 43 -6.804058 3 H s 150 -6.638291 8 H s - Vector 54 Occ=0.000000D+00 E= 8.041489D-02 - MO Center= -1.2D-02, -1.1D+00, -1.8D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.051938D-02 + MO Center= -1.3D-02, -1.1D+00, -1.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.603253 1 Li s 102 -14.633745 6 Li s - 10 -10.096021 1 Li s 98 8.319481 6 Li s - 43 -3.285734 3 H s 15 3.077128 1 Li px - 17 3.010780 1 Li pz 103 2.963452 6 Li px - 11 -2.910157 1 Li px 105 2.913136 6 Li pz + 14 16.716106 1 Li s 102 -15.358120 6 Li s + 10 -9.751056 1 Li s 98 8.596125 6 Li s + 15 3.103444 1 Li px 17 3.049415 1 Li pz + 43 -3.050802 3 H s 103 3.040486 6 Li px + 105 3.002715 6 Li pz 11 -2.862464 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.202001D-02 - MO Center= -3.3D-04, -8.7D-02, 2.5D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.162009D-02 + MO Center= -3.8D-04, -7.6D-02, -1.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.402365 5 Li s 131 -16.467339 7 Li s - 33 2.863000 2 H s 53 -2.847697 4 H s - 134 2.688132 7 Li pz 74 -2.641895 5 Li px - 76 2.603880 5 Li pz 132 -2.583695 7 Li px - 127 1.606459 7 Li s 69 -1.540270 5 Li s + 73 16.331944 5 Li s 131 -16.320709 7 Li s + 33 2.890835 2 H s 53 -2.900616 4 H s + 134 2.659228 7 Li pz 74 -2.611211 5 Li px + 76 2.604013 5 Li pz 132 -2.564281 7 Li px + 69 -1.699595 5 Li s 127 1.688839 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.751746D-02 - MO Center= 5.7D-03, 7.9D-01, 1.1D-02, r^2= 2.3D+01 + Vector 56 Occ=0.000000D+00 E= 9.803418D-02 + MO Center= 8.9D-03, 7.9D-01, 1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.222798 5 Li s 131 -14.233432 7 Li s - 69 -8.011786 5 Li s 127 8.016896 7 Li s - 33 -4.752782 2 H s 53 4.755978 4 H s - 71 2.530504 5 Li py 129 -2.514299 7 Li py - 134 2.167861 7 Li pz 74 -2.119612 5 Li px + 73 13.945485 5 Li s 131 -13.945471 7 Li s + 69 -7.991144 5 Li s 127 8.010805 7 Li s + 33 -4.776242 2 H s 53 4.776230 4 H s + 71 2.555530 5 Li py 129 -2.541969 7 Li py + 134 2.121704 7 Li pz 75 -2.092105 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.015759D-01 - MO Center= 2.1D-03, 1.0D+00, 6.6D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.015037D-01 + MO Center= 5.6D-03, 1.1D+00, 1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.818528 3 H s 150 -9.483418 8 H s - 14 8.344037 1 Li s 102 -7.956897 6 Li s - 149 2.550220 8 H s 42 -2.479361 3 H s - 98 2.178330 6 Li s 10 -1.610157 1 Li s - 15 1.474631 1 Li px 17 1.455842 1 Li pz + 43 9.842359 3 H s 150 -9.564653 8 H s + 14 7.908601 1 Li s 102 -7.707545 6 Li s + 149 2.569491 8 H s 42 -2.518312 3 H s + 98 2.012578 6 Li s 10 -1.551741 1 Li s + 15 1.413492 1 Li px 17 1.389557 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.100801D-01 - MO Center= 2.5D-02, -1.6D-01, 2.5D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.096098D-01 + MO Center= 2.3D-02, -9.8D-02, 2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.363781 5 Li s 127 10.364444 7 Li s - 14 -9.254961 1 Li s 102 -8.747495 6 Li s - 73 8.641801 5 Li s 131 8.646773 7 Li s - 33 -5.994522 2 H s 53 -5.992619 4 H s - 150 -4.773846 8 H s 43 -4.658162 3 H s + 69 10.570858 5 Li s 127 10.567264 7 Li s + 14 -8.984046 1 Li s 102 -8.642811 6 Li s + 73 8.452104 5 Li s 131 8.454643 7 Li s + 33 -5.924708 2 H s 53 -5.926649 4 H s + 150 -4.735279 8 H s 43 -4.614786 3 H s - Vector 59 Occ=0.000000D+00 E= 1.301220D-01 - MO Center= -1.9D-02, -3.8D-01, -2.0D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.303927D-01 + MO Center= -1.6D-02, -4.0D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -46.349608 6 Li s 14 45.961929 1 Li s - 10 9.928010 1 Li s 98 -9.865962 6 Li s - 15 5.392732 1 Li px 17 5.321912 1 Li pz - 103 5.316955 6 Li px 105 5.210691 6 Li pz - 104 -3.752899 6 Li py 6 -3.477732 1 Li s + 102 -46.606984 6 Li s 14 46.341008 1 Li s + 10 10.072684 1 Li s 98 -10.036138 6 Li s + 15 5.423156 1 Li px 17 5.354335 1 Li pz + 103 5.330701 6 Li px 105 5.227896 6 Li pz + 104 -3.772844 6 Li py 6 -3.522829 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.457805D-01 - MO Center= 6.8D-03, -1.9D-02, 6.6D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.448974D-01 + MO Center= 3.5D-03, -4.6D-02, 4.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.914427 1 Li s 73 -4.783677 5 Li s - 131 -4.775020 7 Li s 102 4.701314 6 Li s - 65 2.509707 5 Li s 123 2.508739 7 Li s - 96 -2.391827 6 Li py 8 -2.307484 1 Li py - 126 -2.233734 7 Li pz 68 2.207420 5 Li pz + 14 5.162226 1 Li s 73 -4.882257 5 Li s + 131 -4.881209 7 Li s 102 4.669833 6 Li s + 65 2.455439 5 Li s 123 2.456774 7 Li s + 96 -2.352305 6 Li py 8 -2.293213 1 Li py + 126 -2.194365 7 Li pz 66 -2.154827 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.794242D-01 - MO Center= -4.1D-03, -6.5D-01, -7.4D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.793832D-01 + MO Center= -7.2D-03, -6.5D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.343523 6 Li s 73 -8.488314 5 Li s - 131 -8.495374 7 Li s 14 8.188506 1 Li s - 69 -5.311723 5 Li s 127 -5.309500 7 Li s - 98 4.153809 6 Li s 10 3.846813 1 Li s - 100 2.425714 6 Li py 12 2.298345 1 Li py + 102 8.955248 6 Li s 14 8.494119 1 Li s + 73 -8.447632 5 Li s 131 -8.455054 7 Li s + 69 -5.204974 5 Li s 127 -5.204236 7 Li s + 98 4.035010 6 Li s 10 3.872548 1 Li s + 100 2.396172 6 Li py 12 2.290917 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.916423D-01 - MO Center= 7.8D-03, 5.1D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.912129D-01 + MO Center= 8.9D-03, 5.1D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.840870 5 Li dxy 145 -0.832272 7 Li dyz - 142 -0.818410 7 Li dxy 87 0.800897 5 Li dyz - 88 0.394480 5 Li dzz 141 -0.390837 7 Li dxx - 83 -0.357588 5 Li dxx 146 0.353991 7 Li dzz - 97 -0.298295 6 Li pz 95 0.294889 6 Li px + 84 0.839314 5 Li dxy 145 -0.829446 7 Li dyz + 142 -0.817590 7 Li dxy 87 0.800140 5 Li dyz + 88 0.399166 5 Li dzz 141 -0.395516 7 Li dxx + 83 -0.361212 5 Li dxx 146 0.357361 7 Li dzz + 97 -0.291441 6 Li pz 9 0.287813 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.095806D-01 - MO Center= -2.8D-02, -6.5D-01, -3.1D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.092302D-01 + MO Center= -2.4D-02, -6.4D-01, -2.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.979232 6 Li s 14 3.930723 1 Li s - 42 2.644640 3 H s 149 -2.621020 8 H s - 98 2.479463 6 Li s 10 -2.210494 1 Li s - 43 1.074725 3 H s 150 -1.071456 8 H s - 26 -0.788081 1 Li dxz 27 -0.785183 1 Li dyy + 102 -4.163086 6 Li s 14 4.129249 1 Li s + 42 2.653234 3 H s 149 -2.631774 8 H s + 98 2.459725 6 Li s 10 -2.265705 1 Li s + 150 -1.064562 8 H s 43 1.058216 3 H s + 26 -0.792958 1 Li dxz 114 0.796805 6 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.125351D-01 - MO Center= -1.2D-03, 3.4D-01, -1.3D-04, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.121936D-01 + MO Center= 2.2D-03, 3.3D-01, 3.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.396273 5 Li s 131 -4.398864 7 Li s - 33 -3.810533 2 H s 53 3.819107 4 H s - 65 -0.910233 5 Li s 123 0.909418 7 Li s - 67 0.889120 5 Li py 125 -0.883446 7 Li py - 86 -0.876132 5 Li dyy 144 0.880083 7 Li dyy + 73 4.470412 5 Li s 131 -4.473904 7 Li s + 33 -3.924055 2 H s 53 3.928461 4 H s + 65 -0.942427 5 Li s 123 0.941419 7 Li s + 67 0.913683 5 Li py 125 -0.911772 7 Li py + 86 -0.880108 5 Li dyy 144 0.884394 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.185806D-01 - MO Center= -1.6D-02, -3.8D-01, -1.8D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.182437D-01 + MO Center= -1.4D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.648119 1 Li dyz 25 -0.634516 1 Li dxy - 9 -0.599821 1 Li pz 7 0.586306 1 Li px - 97 0.571106 6 Li pz 116 -0.570204 6 Li dyz - 113 0.566725 6 Li dxy 95 -0.559427 6 Li px - 83 -0.493469 5 Li dxx 88 0.494089 5 Li dzz + 28 0.640984 1 Li dyz 25 -0.626386 1 Li dxy + 9 -0.600642 1 Li pz 7 0.592937 1 Li px + 97 0.584511 6 Li pz 116 -0.580597 6 Li dyz + 95 -0.575171 6 Li px 113 0.575330 6 Li dxy + 83 -0.489740 5 Li dxx 88 0.487872 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.338354D-01 - MO Center= 3.6D-03, -5.1D-01, 1.7D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.332595D-01 + MO Center= 8.6D-05, -5.1D-01, -2.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.471511 5 Li s 131 -7.475949 7 Li s - 33 -5.343311 2 H s 53 5.344488 4 H s - 32 -2.052783 2 H s 52 2.049689 4 H s - 69 -1.837048 5 Li s 127 1.836469 7 Li s - 65 -1.630152 5 Li s 123 1.631282 7 Li s + 73 7.350503 5 Li s 131 -7.355081 7 Li s + 33 -5.292027 2 H s 53 5.300965 4 H s + 32 -2.029580 2 H s 52 2.037589 4 H s + 69 -1.864811 5 Li s 127 1.867132 7 Li s + 65 -1.633582 5 Li s 123 1.631576 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.456519D-01 - MO Center= 2.0D-02, -3.7D-01, 1.8D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.449721D-01 + MO Center= 1.7D-02, -3.5D-01, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.566685 6 Li s 10 6.484259 1 Li s - 32 -5.898183 2 H s 52 -5.901218 4 H s - 69 -4.959474 5 Li s 127 -4.958727 7 Li s - 33 -3.123218 2 H s 53 -3.129149 4 H s - 125 -2.379284 7 Li py 67 -2.362648 5 Li py + 10 6.461016 1 Li s 98 6.470057 6 Li s + 32 -5.820254 2 H s 52 -5.818300 4 H s + 69 -4.889366 5 Li s 127 -4.883295 7 Li s + 33 -3.011475 2 H s 53 -3.010765 4 H s + 125 -2.570188 7 Li py 67 -2.556600 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.579740D-01 - MO Center= -4.4D-04, -4.2D-02, -1.8D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.578701D-01 + MO Center= -5.6D-03, -9.1D-02, -5.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.466808 5 Li s 102 8.433550 6 Li s - 131 -8.459974 7 Li s 14 8.389634 1 Li s - 65 3.588452 5 Li s 123 3.586797 7 Li s - 126 -2.850947 7 Li pz 66 -2.795552 5 Li px - 68 2.791309 5 Li pz 124 2.755386 7 Li px + 14 8.227893 1 Li s 73 -8.164453 5 Li s + 131 -8.170475 7 Li s 102 8.004943 6 Li s + 65 3.512254 5 Li s 123 3.514763 7 Li s + 126 -2.933693 7 Li pz 69 2.904342 5 Li s + 127 2.907794 7 Li s 66 -2.877009 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.687285D-01 - MO Center= -3.7D-02, -9.2D-01, -4.1D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.687368D-01 + MO Center= -2.1D-02, -9.3D-01, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.979809 1 Li s 102 -30.997276 6 Li s - 6 -7.661054 1 Li s 94 7.634147 6 Li s - 7 -6.043177 1 Li px 9 -5.957944 1 Li pz - 95 -5.968440 6 Li px 97 -5.865084 6 Li pz - 15 3.423671 1 Li px 17 3.379545 1 Li pz + 14 31.046008 1 Li s 102 -31.086600 6 Li s + 6 -7.717395 1 Li s 94 7.710194 6 Li s + 7 -6.064962 1 Li px 9 -5.976824 1 Li pz + 95 -5.998824 6 Li px 97 -5.891680 6 Li pz + 15 3.421913 1 Li px 17 3.378693 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.715700D-01 - MO Center= 1.0D-02, 9.2D-02, 9.7D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.713883D-01 + MO Center= -2.6D-03, 1.0D-01, -2.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.967256 5 Li s 127 6.963936 7 Li s - 10 -3.164459 1 Li s 98 -2.923372 6 Li s - 33 -2.552995 2 H s 53 -2.555262 4 H s - 102 -2.550362 6 Li s 43 -2.480051 3 H s - 150 -2.386897 8 H s 32 -1.642734 2 H s + 69 6.716051 5 Li s 127 6.715899 7 Li s + 10 -2.850734 1 Li s 98 -2.720029 6 Li s + 33 -2.676182 2 H s 53 -2.677865 4 H s + 43 -2.350655 3 H s 150 -2.263093 8 H s + 102 -2.078085 6 Li s 32 -1.870412 2 H s - Vector 71 Occ=0.000000D+00 E= 2.812555D-01 - MO Center= -2.7D-03, 7.9D-01, 2.9D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.802209D-01 + MO Center= 8.0D-03, 7.9D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.848596 5 Li s 131 -5.856731 7 Li s - 69 4.014453 5 Li s 127 -4.023036 7 Li s - 33 -2.009418 2 H s 53 2.012260 4 H s - 72 1.703323 5 Li pz 128 -1.682444 7 Li px - 130 1.620018 7 Li pz 70 -1.590396 5 Li px + 73 5.783797 5 Li s 131 -5.790063 7 Li s + 69 3.977285 5 Li s 127 -3.979499 7 Li s + 33 -2.050567 2 H s 53 2.048789 4 H s + 72 1.675709 5 Li pz 128 -1.650887 7 Li px + 130 1.648496 7 Li pz 70 -1.619611 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.841128D-01 - MO Center= 1.2D-02, -6.3D-01, 8.3D-03, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.844311D-01 + MO Center= -3.4D-03, -6.6D-01, -6.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.030002 1 Li dxx 29 -1.028816 1 Li dzz - 112 1.033180 6 Li dxx 117 -1.033077 6 Li dzz - 73 0.709619 5 Li s 131 -0.699511 7 Li s - 70 -0.578558 5 Li px 130 0.570066 7 Li pz - 69 0.477024 5 Li s 127 -0.454969 7 Li s + 112 1.044293 6 Li dxx 117 -1.045743 6 Li dzz + 24 1.038992 1 Li dxx 29 -1.037658 1 Li dzz + 70 -0.458433 5 Li px 130 0.454903 7 Li pz + 141 0.358924 7 Li dxx 88 -0.356162 5 Li dzz + 9 -0.340202 1 Li pz 83 0.340080 5 Li dxx - Vector 73 Occ=0.000000D+00 E= 3.019057D-01 - MO Center= -8.0D-03, 4.8D-01, -6.1D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.014314D-01 + MO Center= -2.9D-03, 5.0D-01, -2.8D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.271657 1 Li s 73 -7.365944 5 Li s - 131 -7.356646 7 Li s 102 6.060415 6 Li s - 65 4.317557 5 Li s 123 4.315144 7 Li s - 96 -3.607504 6 Li py 8 -3.546876 1 Li py - 126 -3.324078 7 Li pz 66 -3.261608 5 Li px + 14 7.741133 1 Li s 73 -7.275546 5 Li s + 131 -7.275055 7 Li s 102 6.412288 6 Li s + 65 4.294663 5 Li s 123 4.294884 7 Li s + 96 -3.588494 6 Li py 8 -3.531480 1 Li py + 126 -3.310076 7 Li pz 66 -3.246417 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.117662D-01 - MO Center= 2.6D-02, 1.3D-01, 2.6D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.115627D-01 + MO Center= 2.0D-02, 1.3D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.855883 6 Li s 14 17.908607 1 Li s - 94 3.728174 6 Li s 6 -3.439442 1 Li s - 95 -3.259223 6 Li px 97 -3.203709 6 Li pz - 7 -3.121892 1 Li px 9 -3.072331 1 Li pz - 114 2.348796 6 Li dxz 26 -2.318544 1 Li dxz + 102 -18.113931 6 Li s 14 17.485056 1 Li s + 94 3.620514 6 Li s 6 -3.400364 1 Li s + 95 -3.141795 6 Li px 97 -3.088961 6 Li pz + 7 -3.047109 1 Li px 9 -2.999688 1 Li pz + 26 -2.301532 1 Li dxz 114 2.301251 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.254615D-01 - MO Center= -2.5D-02, -2.2D-01, -2.5D-02, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.251569D-01 + MO Center= -2.2D-02, -2.4D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.028259 1 Li s 102 -14.075671 6 Li s - 98 7.529463 6 Li s 10 -7.373409 1 Li s - 149 -2.846448 8 H s 42 2.714047 3 H s - 6 -2.373074 1 Li s 7 -2.268053 1 Li px - 9 -2.243868 1 Li pz 95 -2.252387 6 Li px + 102 -15.114284 6 Li s 14 15.017941 1 Li s + 98 7.500757 6 Li s 10 -7.356533 1 Li s + 149 -2.710686 8 H s 42 2.617313 3 H s + 6 -2.500138 1 Li s 7 -2.406023 1 Li px + 95 -2.396837 6 Li px 9 -2.371854 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.334244D-01 - MO Center= -5.8D-04, -2.8D-01, -3.2D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.339554D-01 + MO Center= -3.6D-03, -2.6D-01, -5.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.880307 5 Li s 131 -10.860423 7 Li s - 97 -3.032162 6 Li pz 95 2.991610 6 Li px - 9 -2.961277 1 Li pz 7 2.928683 1 Li px - 32 2.508889 2 H s 52 -2.514286 4 H s - 126 -2.256027 7 Li pz 67 2.240569 5 Li py + 73 10.954245 5 Li s 131 -10.953883 7 Li s + 97 -2.960885 6 Li pz 9 -2.932420 1 Li pz + 95 2.911022 6 Li px 7 2.883229 1 Li px + 67 2.369454 5 Li py 125 -2.348317 7 Li py + 126 -2.253343 7 Li pz 32 2.223572 2 H s - Vector 77 Occ=0.000000D+00 E= 3.381154D-01 - MO Center= 1.5D-02, 1.0D-01, 1.7D-02, r^2= 9.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.374301D-01 + MO Center= 1.5D-02, 8.2D-02, 1.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.932020 5 Li s 127 4.929244 7 Li s - 14 4.736652 1 Li s 131 -4.224048 7 Li s - 73 -4.190636 5 Li s 43 -3.994598 3 H s - 10 -3.915791 1 Li s 102 3.872120 6 Li s - 150 -3.771476 8 H s 98 -3.421442 6 Li s + 69 4.847836 5 Li s 127 4.854764 7 Li s + 14 4.668296 1 Li s 73 -4.197933 5 Li s + 131 -4.213532 7 Li s 10 -3.956475 1 Li s + 102 3.943656 6 Li s 43 -3.848377 3 H s + 150 -3.645548 8 H s 98 -3.450746 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.509301D-01 - MO Center= -3.2D-03, 9.3D-01, 2.4D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.496928D-01 + MO Center= 8.1D-03, 9.0D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.104170 5 Li s 131 -7.114416 7 Li s - 32 -5.759786 2 H s 52 5.761829 4 H s - 67 3.912480 5 Li py 125 -3.907876 7 Li py - 65 -3.750206 5 Li s 123 3.751062 7 Li s - 69 -2.440099 5 Li s 127 2.440573 7 Li s + 73 6.635269 5 Li s 131 -6.643925 7 Li s + 32 -5.860771 2 H s 52 5.860782 4 H s + 67 3.878721 5 Li py 125 -3.874833 7 Li py + 65 -3.741098 5 Li s 123 3.741736 7 Li s + 69 -2.373327 5 Li s 127 2.368574 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.654356D-01 - MO Center= -5.4D-02, -4.2D-01, -5.6D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.658701D-01 + MO Center= -3.3D-02, -4.7D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.629816 5 Li s 131 -7.663208 7 Li s - 69 -3.769286 5 Li s 127 3.763019 7 Li s - 65 -2.370140 5 Li s 123 2.369712 7 Li s - 68 -1.820506 5 Li pz 124 1.788349 7 Li px - 126 -1.742155 7 Li pz 66 1.710397 5 Li px + 73 7.799390 5 Li s 131 -7.731846 7 Li s + 69 -3.767590 5 Li s 127 3.774586 7 Li s + 65 -2.417986 5 Li s 123 2.419443 7 Li s + 68 -1.810908 5 Li pz 124 1.790605 7 Li px + 126 -1.779402 7 Li pz 66 1.745737 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.702646D-01 - MO Center= 8.2D-03, -3.9D-01, 5.6D-03, r^2= 1.3D+01 + Vector 80 Occ=0.000000D+00 E= 3.684480D-01 + MO Center= 1.7D-03, -3.3D-01, 3.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 10.474895 6 Li s 14 9.868564 1 Li s - 73 -9.843209 5 Li s 131 -9.838693 7 Li s - 67 -3.161794 5 Li py 125 -3.169440 7 Li py - 33 3.052629 2 H s 53 3.051110 4 H s - 42 2.976636 3 H s 98 -2.950501 6 Li s + 102 9.070489 6 Li s 14 8.792319 1 Li s + 73 -8.633077 5 Li s 131 -8.675571 7 Li s + 33 3.343339 2 H s 53 3.336018 4 H s + 32 -2.975171 2 H s 52 -2.981215 4 H s + 67 -2.856081 5 Li py 125 -2.863750 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.732390D-01 - MO Center= 4.6D-02, -6.0D-01, 4.2D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.732311D-01 + MO Center= 1.6D-02, -6.2D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.266223 6 Li pz 99 1.233688 6 Li px - 9 -1.188395 1 Li pz 7 1.175320 1 Li px - 13 1.149634 1 Li pz 11 -1.124384 1 Li px - 105 1.048992 6 Li pz 97 1.034945 6 Li pz - 95 -1.024498 6 Li px 103 -1.003657 6 Li px + 101 -1.235089 6 Li pz 99 1.216284 6 Li px + 13 1.181005 1 Li pz 9 -1.163520 1 Li pz + 11 -1.165323 1 Li px 7 1.147446 1 Li px + 97 1.070987 6 Li pz 95 -1.055755 6 Li px + 105 1.001117 6 Li pz 103 -0.989097 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.735761D-01 - MO Center= 1.3D-02, 7.0D-01, 1.8D-02, r^2= 9.8D+00 + Vector 82 Occ=0.000000D+00 E= 3.738666D-01 + MO Center= 1.4D-02, 6.3D-01, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.582454 6 Li s 14 4.381084 1 Li s - 73 -4.321288 5 Li s 131 -4.327310 7 Li s - 32 2.253976 2 H s 52 2.250148 4 H s - 149 2.196547 8 H s 42 2.153066 3 H s - 33 -1.310239 2 H s 53 -1.311418 4 H s + 102 6.563298 6 Li s 14 6.455416 1 Li s + 73 -6.284936 5 Li s 131 -6.292700 7 Li s + 42 2.651121 3 H s 149 2.651137 8 H s + 32 1.783396 2 H s 52 1.772323 4 H s + 67 -1.765083 5 Li py 125 -1.770222 7 Li py - Vector 83 Occ=0.000000D+00 E= 3.876029D-01 - MO Center= -1.4D-02, -2.4D-01, -1.5D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.875938D-01 + MO Center= -1.3D-02, -2.7D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.521069 1 Li s 102 -12.379964 6 Li s - 15 1.999388 1 Li px 103 1.992985 6 Li px - 17 1.960797 1 Li pz 105 1.957371 6 Li pz - 10 1.934193 1 Li s 98 -1.788665 6 Li s - 12 1.775823 1 Li py 100 -1.728848 6 Li py + 14 12.806436 1 Li s 102 -12.724104 6 Li s + 15 2.024593 1 Li px 103 2.022628 6 Li px + 17 1.991443 1 Li pz 105 1.993656 6 Li pz + 10 1.948899 1 Li s 98 -1.876677 6 Li s + 12 1.759201 1 Li py 100 -1.737766 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.967877D-01 - MO Center= -1.0D-02, -4.5D-01, -1.3D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.966844D-01 + MO Center= -1.0D-02, -4.2D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.461727 2 H s 53 3.466862 4 H s - 6 2.394740 1 Li s 94 2.297877 6 Li s - 102 -2.197985 6 Li s 73 1.540778 5 Li s - 131 1.541244 7 Li s 14 -1.531225 1 Li s - 42 1.501503 3 H s 69 -1.390579 5 Li s + 33 3.390904 2 H s 53 3.395128 4 H s + 6 2.405392 1 Li s 94 2.343955 6 Li s + 102 -2.227186 6 Li s 14 -1.866210 1 Li s + 73 1.716564 5 Li s 131 1.709660 7 Li s + 42 1.414242 3 H s 24 -1.354621 1 Li dxx - Vector 85 Occ=0.000000D+00 E= 4.015530D-01 - MO Center= -1.8D-02, -1.1D+00, -2.3D-02, r^2= 1.0D+01 + Vector 85 Occ=0.000000D+00 E= 4.014602D-01 + MO Center= -2.0D-02, -1.1D+00, -2.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -9.988670 6 Li s 10 9.936629 1 Li s - 11 2.603011 1 Li px 13 2.563415 1 Li pz - 99 2.560978 6 Li px 8 2.526261 1 Li py - 101 2.521006 6 Li pz 96 -2.457750 6 Li py - 94 -2.302825 6 Li s 6 2.109806 1 Li s + 10 10.047573 1 Li s 98 -10.086840 6 Li s + 11 2.618905 1 Li px 99 2.592363 6 Li px + 13 2.576605 1 Li pz 8 2.562441 1 Li py + 101 2.549079 6 Li pz 96 -2.492179 6 Li py + 94 -2.220167 6 Li s 6 2.118332 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.095580D-01 - MO Center= -1.4D-02, -2.1D-01, -1.3D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.098628D-01 + MO Center= -7.2D-03, -2.3D-01, -7.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.152755 2 H s 52 -6.158416 4 H s - 33 -2.307122 2 H s 53 2.299221 4 H s - 9 -2.258678 1 Li pz 7 2.226624 1 Li px - 97 -2.223700 6 Li pz 95 2.188564 6 Li px - 73 1.673925 5 Li s 131 -1.673762 7 Li s + 32 6.359943 2 H s 52 -6.368075 4 H s + 9 -2.281410 1 Li pz 7 2.246593 1 Li px + 97 -2.251338 6 Li pz 95 2.212240 6 Li px + 33 -2.159326 2 H s 53 2.154534 4 H s + 73 1.431981 5 Li s 131 -1.427469 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.214526D-01 - MO Center= 9.0D-03, 5.9D-01, 1.2D-02, r^2= 1.0D+01 + Vector 87 Occ=0.000000D+00 E= 4.210149D-01 + MO Center= 9.0D-03, 5.9D-01, 1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.767796 5 Li px 124 -1.738812 7 Li px - 126 -1.742863 7 Li pz 68 1.713417 5 Li pz - 28 -1.241201 1 Li dyz 116 1.230203 6 Li dyz - 25 1.220801 1 Li dxy 113 -1.208392 6 Li dxy - 97 1.186067 6 Li pz 95 -1.168285 6 Li px + 66 1.766171 5 Li px 124 -1.743708 7 Li px + 126 -1.736216 7 Li pz 68 1.715993 5 Li pz + 116 1.246913 6 Li dyz 28 -1.229897 1 Li dyz + 113 -1.226664 6 Li dxy 25 1.211477 1 Li dxy + 97 1.211543 6 Li pz 95 -1.191751 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.286849D-01 - MO Center= -1.6D-02, -3.9D-01, -1.5D-02, r^2= 8.8D+00 + Vector 88 Occ=0.000000D+00 E= 4.284944D-01 + MO Center= -8.5D-03, -3.3D-01, -1.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.697895 2 H s 52 -4.698052 4 H s - 73 -3.529371 5 Li s 131 3.519758 7 Li s - 33 3.344758 2 H s 53 -3.352984 4 H s - 67 -2.162312 5 Li py 125 2.162106 7 Li py - 86 1.723523 5 Li dyy 144 -1.721680 7 Li dyy + 32 4.392451 2 H s 52 -4.404979 4 H s + 73 -3.495626 5 Li s 131 3.511327 7 Li s + 33 3.451586 2 H s 53 -3.452434 4 H s + 67 -2.189034 5 Li py 125 2.180843 7 Li py + 86 1.740795 5 Li dyy 144 -1.724806 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.323069D-01 - MO Center= 1.0D-01, -3.2D-02, 9.8D-02, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.324042D-01 + MO Center= 1.3D-01, -1.2D-02, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.120225 8 H s 14 3.530536 1 Li s - 42 -3.532422 3 H s 102 -2.911463 6 Li s - 98 -2.255113 6 Li s 66 -1.825662 5 Li px - 126 -1.801817 7 Li pz 124 -1.615822 7 Li px - 150 -1.622877 8 H s 68 -1.594410 5 Li pz + 149 4.082822 8 H s 14 3.714261 1 Li s + 42 -3.434117 3 H s 102 -3.054219 6 Li s + 98 -2.466406 6 Li s 69 1.903932 5 Li s + 127 1.898821 7 Li s 66 -1.849803 5 Li px + 126 -1.825740 7 Li pz 150 -1.797645 8 H s - Vector 90 Occ=0.000000D+00 E= 4.335646D-01 - MO Center= -8.1D-02, 4.2D-01, -7.8D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.334392D-01 + MO Center= -1.2D-01, 4.0D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.245259 5 Li s 127 11.242999 7 Li s - 10 -7.158134 1 Li s 98 -6.866352 6 Li s - 43 -5.615814 3 H s 150 -5.199934 8 H s - 130 -2.415565 7 Li pz 70 -2.370687 5 Li px - 72 2.232440 5 Li pz 128 2.197272 7 Li px + 69 11.228260 5 Li s 127 11.227413 7 Li s + 10 -7.246000 1 Li s 98 -6.806420 6 Li s + 43 -5.550308 3 H s 150 -5.084432 8 H s + 130 -2.434280 7 Li pz 70 -2.392768 5 Li px + 42 2.197666 3 H s 72 2.188126 5 Li pz - Vector 91 Occ=0.000000D+00 E= 4.503270D-01 - MO Center= -3.1D-02, -6.7D-01, -3.5D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.513097D-01 + MO Center= -2.3D-02, -6.7D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.279923 1 Li pz 97 3.277390 6 Li pz - 7 3.217081 1 Li px 95 -3.214468 6 Li px - 116 2.135273 6 Li dyz 113 -2.090197 6 Li dxy - 25 2.066978 1 Li dxy 28 -2.074369 1 Li dyz - 84 -1.660690 5 Li dxy 142 1.659885 7 Li dxy + 9 -3.299205 1 Li pz 97 3.289058 6 Li pz + 7 3.249916 1 Li px 95 -3.239788 6 Li px + 116 2.164303 6 Li dyz 113 -2.112988 6 Li dxy + 28 -2.065525 1 Li dyz 25 2.046205 1 Li dxy + 142 1.675955 7 Li dxy 84 -1.650400 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.540635D-01 - MO Center= -1.5D-02, -2.3D-01, -1.6D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.546558D-01 + MO Center= -6.4D-03, -2.6D-01, -8.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.729364 3 H s 149 2.528919 8 H s - 126 2.016196 7 Li pz 68 -2.005051 5 Li pz - 8 1.989593 1 Li py 10 -1.939431 1 Li s - 66 1.947646 5 Li px 124 -1.936069 7 Li px - 96 1.920090 6 Li py 69 1.903901 5 Li s + 42 2.583298 3 H s 149 2.422166 8 H s + 8 1.975099 1 Li py 68 -1.954879 5 Li pz + 96 1.959954 6 Li py 124 -1.935006 7 Li px + 126 1.944351 7 Li pz 66 1.924354 5 Li px + 10 -1.857988 1 Li s 98 -1.854287 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.673204D-01 - MO Center= 2.0D-02, -2.3D-01, 1.9D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.678286D-01 + MO Center= 5.7D-03, -2.3D-01, 5.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.544578 5 Li s 131 -4.542404 7 Li s - 32 3.563420 2 H s 52 -3.563079 4 H s - 67 -3.437430 5 Li py 125 3.422387 7 Li py - 69 -2.979105 5 Li s 127 2.983302 7 Li s - 86 2.476761 5 Li dyy 144 -2.465767 7 Li dyy + 73 4.499716 5 Li s 131 -4.497764 7 Li s + 32 3.540290 2 H s 52 -3.539384 4 H s + 67 -3.435783 5 Li py 125 3.419631 7 Li py + 69 -3.013110 5 Li s 127 3.014345 7 Li s + 86 2.464295 5 Li dyy 144 -2.453340 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.802243D-01 - MO Center= -4.2D-02, -6.7D-01, -4.4D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.796013D-01 + MO Center= -2.5D-02, -6.6D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.727520 2 H s 52 4.731141 4 H s - 33 -3.740344 2 H s 53 -3.738622 4 H s - 10 3.481449 1 Li s 98 3.243974 6 Li s - 102 -2.553641 6 Li s 42 2.513647 3 H s - 149 2.369842 8 H s 73 2.346692 5 Li s + 32 4.729689 2 H s 52 4.736583 4 H s + 33 -3.755925 2 H s 53 -3.753555 4 H s + 10 3.338850 1 Li s 98 3.206339 6 Li s + 102 -2.566241 6 Li s 42 2.448748 3 H s + 14 -2.429763 1 Li s 73 2.410678 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.864332D-01 - MO Center= 1.3D-02, -2.1D-01, 1.1D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.866175D-01 + MO Center= -4.9D-03, -2.1D-01, -5.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.277231 6 Li py 8 4.157526 1 Li py - 14 -3.499399 1 Li s 102 3.366000 6 Li s - 43 3.155769 3 H s 150 -2.889107 8 H s - 114 2.545164 6 Li dxz 115 -2.494025 6 Li dyy - 26 -2.338100 1 Li dxz 27 2.254920 1 Li dyy + 8 4.232060 1 Li py 96 -4.203716 6 Li py + 14 -3.812426 1 Li s 102 3.755353 6 Li s + 43 3.114574 3 H s 150 -2.945506 8 H s + 114 2.491369 6 Li dxz 115 -2.463657 6 Li dyy + 26 -2.331287 1 Li dxz 27 2.313045 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.377247D-01 - MO Center= 1.2D-01, 4.0D-01, 1.2D-01, r^2= 9.3D+00 + Vector 96 Occ=0.000000D+00 E= 5.383851D-01 + MO Center= 1.7D-01, 3.5D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.727419 3 H s 149 -4.614930 8 H s - 94 4.356844 6 Li s 95 -4.305452 6 Li px - 150 4.256069 8 H s 97 -4.231316 6 Li pz - 6 -3.945004 1 Li s 43 -3.674252 3 H s - 102 -3.683461 6 Li s 7 -3.607999 1 Li px + 102 5.940130 6 Li s 73 -4.598635 5 Li s + 131 -4.597424 7 Li s 67 -3.579869 5 Li py + 96 -3.583100 6 Li py 125 -3.549784 7 Li py + 8 -3.253906 1 Li py 14 3.249098 1 Li s + 126 -3.132474 7 Li pz 66 -3.070206 5 Li px + + Vector 97 Occ=0.000000D+00 E= 5.394880D-01 + MO Center= -1.5D-01, 4.3D-01, -1.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 4.596235 8 H s 14 -4.527558 1 Li s + 43 4.471141 3 H s 7 4.387377 1 Li px + 6 4.351239 1 Li s 9 4.324638 1 Li pz + 42 -4.315445 3 H s 94 -3.555493 6 Li s + 95 3.157197 6 Li px 97 3.112890 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 6.005397D-01 + MO Center= -3.1D-03, -2.1D-01, -4.0D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.532266 1 Li s 102 -21.282535 6 Li s + 7 -5.655556 1 Li px 9 -5.577402 1 Li pz + 95 -5.502446 6 Li px 97 -5.401443 6 Li pz + 6 -4.841982 1 Li s 94 4.819951 6 Li s + 10 3.224226 1 Li s 98 -3.233409 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.353024D-01 + MO Center= 6.1D-03, 4.1D-01, 8.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.670556 5 Li s 131 -11.685139 7 Li s + 126 -4.071755 7 Li pz 66 3.986722 5 Li px + 68 -3.910130 5 Li pz 124 3.867038 7 Li px + 67 3.585139 5 Li py 125 -3.547039 7 Li py + 143 -2.774974 7 Li dxz 85 2.757339 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.652412D-01 + MO Center= 2.9D-04, -1.6D-02, 2.2D-04, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.628199 6 Li s 14 8.538412 1 Li s + 73 -8.381025 5 Li s 131 -8.368047 7 Li s + 65 4.234504 5 Li s 123 4.236283 7 Li s + 96 -3.671338 6 Li py 8 -3.511918 1 Li py + 126 -2.902765 7 Li pz 66 -2.856885 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.084777D-01 + MO Center= 2.5D-02, 9.4D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.861419 2 H s 52 -3.865498 4 H s + 67 -2.479783 5 Li py 125 2.467845 7 Li py + 73 -1.967000 5 Li s 131 1.964348 7 Li s + 86 1.626531 5 Li dyy 144 -1.611842 7 Li dyy + 145 -1.545251 7 Li dyz 84 1.514034 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.417482D-01 + MO Center= 3.5D-03, 1.1D-01, 4.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.080034 1 Li s 94 3.059148 6 Li s + 42 2.729392 3 H s 149 2.627694 8 H s + 102 1.918578 6 Li s 69 -1.892248 5 Li s + 127 -1.891458 7 Li s 32 -1.795853 2 H s + 52 -1.791504 4 H s 68 -1.749889 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.544736D-01 + MO Center= -3.1D-02, -3.0D-01, -2.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.049689 1 Li pz 7 1.033290 1 Li px + 97 1.019419 6 Li pz 95 -1.004291 6 Li px + 24 0.879403 1 Li dxx 29 -0.882331 1 Li dzz + 112 0.801549 6 Li dxx 117 -0.798762 6 Li dzz + 116 0.685336 6 Li dyz 113 -0.666443 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.602189D-01 + MO Center= 1.2D-02, -6.4D-01, 9.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.558420 2 H s 52 -2.561249 4 H s + 97 -0.861194 6 Li pz 95 0.846900 6 Li px + 69 0.807934 5 Li s 127 -0.808940 7 Li s + 9 -0.764759 1 Li pz 7 0.753381 1 Li px + 112 -0.739151 6 Li dxx 117 0.738158 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.681236D-01 + MO Center= -8.7D-03, -6.7D-01, -1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.333759 6 Li s 10 2.270601 1 Li s + 94 1.432854 6 Li s 6 -1.422487 1 Li s + 102 1.414846 6 Li s 14 -1.366952 1 Li s + 43 -1.370221 3 H s 150 1.356615 8 H s + 115 -1.079979 6 Li dyy 27 1.033931 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.142057D-01 + MO Center= 1.2D-02, 6.9D-01, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.676859 3 H pz 156 0.672850 8 H pz + 47 0.665023 3 H px 154 -0.660728 8 H px + 29 0.620292 1 Li dzz 24 -0.617179 1 Li dxx + 9 0.588508 1 Li pz 112 -0.587346 6 Li dxx + 117 0.588320 6 Li dzz 7 -0.578127 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.612210D-01 + MO Center= 1.9D-02, 8.8D-01, 2.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.619125 6 Li s 73 -2.495006 5 Li s + 131 -2.493849 7 Li s 14 2.456945 1 Li s + 43 -1.675815 3 H s 150 -1.609753 8 H s + 33 1.398475 2 H s 53 1.377488 4 H s + 6 1.211852 1 Li s 94 1.185760 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.682649D-01 + MO Center= -6.1D-03, -2.5D-01, -8.1D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.369353 2 H s 52 -4.384421 4 H s + 65 2.118550 5 Li s 123 -2.118349 7 Li s + 53 1.822542 4 H s 33 -1.803796 2 H s + 67 -1.289280 5 Li py 125 1.273850 7 Li py + 85 -1.223871 5 Li dxz 143 1.227992 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.842063D-01 + MO Center= -7.9D-03, -3.9D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.495028 5 Li s 127 2.494352 7 Li s + 6 -2.027601 1 Li s 94 -1.990084 6 Li s + 14 1.475555 1 Li s 73 -1.347368 5 Li s + 131 -1.347372 7 Li s 98 -1.239762 6 Li s + 10 -1.232746 1 Li s 102 1.109213 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.016215D+00 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.757554 6 Li s 14 12.672098 1 Li s + 42 3.003993 3 H s 149 -2.941594 8 H s + 7 -2.124619 1 Li px 9 -2.098348 1 Li pz + 95 -2.070395 6 Li px 97 -2.029233 6 Li pz + 96 1.703745 6 Li py 15 1.520130 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.086240D+00 + MO Center= 4.2D-03, 2.5D-02, 4.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.510009 2 H s 52 4.510509 4 H s + 65 -4.142061 5 Li s 123 -4.141452 7 Li s + 69 2.187252 5 Li s 127 2.188310 7 Li s + 10 -2.067224 1 Li s 98 -2.073914 6 Li s + 149 1.793216 8 H s 42 1.775384 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.098226D+00 + MO Center= -1.4D-02, -8.2D-01, -1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.229970 6 Li dxz 20 1.210672 1 Li dxz + 69 -1.183406 5 Li s 127 -1.183961 7 Li s + 26 -0.967695 1 Li dxz 114 -0.954942 6 Li dxz + 65 -0.880593 5 Li s 98 0.875596 6 Li s + 123 -0.879104 7 Li s 10 0.866001 1 Li s + + Vector 113 Occ=0.000000D+00 E= 1.147283D+00 + MO Center= 5.6D-03, 3.3D-01, 7.0D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.540547 1 Li s 102 -7.567908 6 Li s + 6 2.823401 1 Li s 94 -2.661256 6 Li s + 41 2.447244 3 H s 148 -2.443708 8 H s + 10 1.845077 1 Li s 98 -1.712837 6 Li s + 27 -1.334535 1 Li dyy 24 -1.299195 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.159675D+00 + MO Center= -6.7D-03, -6.6D-01, -9.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.723435 1 Li dyz 19 0.708437 1 Li dxy + 110 0.702560 6 Li dyz 107 -0.695555 6 Li dxy + 28 0.513125 1 Li dyz 116 -0.509203 6 Li dyz + 25 -0.503597 1 Li dxy 113 0.502972 6 Li dxy + 136 -0.476360 7 Li dxy 81 0.470288 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.167706D+00 + MO Center= 9.5D-03, -3.1D-02, 6.9D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.157483 6 Li s 6 4.010880 1 Li s + 14 -3.554758 1 Li s 73 3.223823 5 Li s + 131 3.218216 7 Li s 102 -2.904851 6 Li s + 98 2.786081 6 Li s 65 -2.629125 5 Li s + 10 2.615487 1 Li s 123 -2.617350 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.176722D+00 + MO Center= -1.3D-02, 5.1D-02, -1.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.919338 5 Li s 123 -4.925812 7 Li s + 69 2.565835 5 Li s 127 -2.570193 7 Li s + 73 -2.252018 5 Li s 131 2.259558 7 Li s + 141 1.310793 7 Li dxx 88 -1.302706 5 Li dzz + 83 -1.284394 5 Li dxx 146 1.272391 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.180199D+00 + MO Center= -2.6D-03, 4.5D-01, -1.4D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.388212 6 Li s 14 4.086122 1 Li s + 10 2.313976 1 Li s 98 -2.181328 6 Li s + 148 1.467196 8 H s 41 -1.454932 3 H s + 6 1.194555 1 Li s 150 1.061278 8 H s + 43 -1.032699 3 H s 94 -0.979845 6 Li s + + Vector 118 Occ=0.000000D+00 E= 1.216166D+00 + MO Center= 1.6D-03, -1.5D-01, 1.4D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.060503 6 Li dyz 97 1.044280 6 Li pz + 113 -1.039027 6 Li dxy 95 -1.026600 6 Li px + 28 -0.990040 1 Li dyz 25 0.980335 1 Li dxy + 9 -0.967319 1 Li pz 7 0.954130 1 Li px + 142 0.896447 7 Li dxy 87 -0.886932 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218383D+00 + MO Center= 4.0D-03, 1.8D-01, 4.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.808676 2 H s 53 -1.813287 4 H s + 32 1.340729 2 H s 52 -1.343034 4 H s + 126 -1.192382 7 Li pz 66 1.171166 5 Li px + 68 -1.129818 5 Li pz 124 1.113419 7 Li px + 143 -1.042277 7 Li dxz 85 1.036002 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.246087D+00 + MO Center= -1.5D-02, -9.4D-01, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.862323 6 Li s 14 6.780539 1 Li s + 94 4.036310 6 Li s 6 -4.011960 1 Li s + 98 3.077952 6 Li s 10 -3.060521 1 Li s + 7 -1.765580 1 Li px 9 -1.745196 1 Li pz + 95 -1.712331 6 Li px 96 1.711234 6 Li py + + Vector 121 Occ=0.000000D+00 E= 1.254811D+00 + MO Center= 1.2D-02, 5.8D-01, 1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.380925 5 Li s 127 5.381301 7 Li s + 65 3.045372 5 Li s 123 3.047273 7 Li s + 98 -2.989560 6 Li s 10 -2.924639 1 Li s + 43 -2.919308 3 H s 150 -2.843806 8 H s + 32 2.409287 2 H s 52 2.409907 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.291970D+00 + MO Center= -1.6D-02, -2.9D-01, -1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.488372 2 H s 53 2.487343 4 H s + 14 1.714143 1 Li s 32 -1.561561 2 H s + 52 -1.560670 4 H s 73 -1.531169 5 Li s + 131 -1.533013 7 Li s 10 -1.462739 1 Li s + 98 -1.404009 6 Li s 102 1.350334 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.310588D+00 + MO Center= 6.5D-02, 7.2D-01, 7.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.624669 8 H pz 154 0.615265 8 H px + 77 0.597136 5 Li dxx 140 -0.594088 7 Li dzz + 82 -0.582395 5 Li dzz 135 0.581914 7 Li dxx + 49 0.498826 3 H pz 47 -0.492053 3 H px + 65 -0.309794 5 Li s 123 0.306303 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.314995D+00 + MO Center= -5.1D-02, 2.4D-01, -4.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.423683 5 Li s 123 -1.423961 7 Li s + 79 -0.915969 5 Li dxz 137 0.905651 7 Li dxz + 69 -0.899167 5 Li s 127 0.897643 7 Li s + 33 -0.790230 2 H s 53 0.789796 4 H s + 32 0.719301 2 H s 52 -0.720140 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.321454D+00 + MO Center= 6.5D-03, -4.4D-01, 4.8D-04, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.759592 1 Li s 102 -3.748406 6 Li s + 94 1.380378 6 Li s 6 -1.290950 1 Li s + 96 1.083269 6 Li py 8 -1.016260 1 Li py + 7 -0.637606 1 Li px 9 -0.634609 1 Li pz + 95 -0.619172 6 Li px 97 -0.604313 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.359182D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.406755 1 Li s 94 -6.397681 6 Li s + 115 2.320358 6 Li dyy 27 -2.280947 1 Li dyy + 98 -1.761817 6 Li s 10 1.733769 1 Li s + 114 -1.565305 6 Li dxz 26 1.516713 1 Li dxz + 29 -1.423545 1 Li dzz 24 -1.396311 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.387597D+00 + MO Center= 2.6D-03, -5.2D-01, -1.9D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.579976 6 Li dxx 111 -0.577505 6 Li dzz + 18 0.574003 1 Li dxx 23 -0.575295 1 Li dzz + 78 0.515104 5 Li dxy 139 -0.506654 7 Li dyz + 136 -0.502042 7 Li dxy 81 0.492345 5 Li dyz + 37 -0.476278 2 H px 57 0.468570 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.398179D+00 + MO Center= -4.9D-03, -1.0D-01, -2.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.213430 1 Li s 131 -1.141612 7 Li s + 73 -1.135402 5 Li s 98 1.120808 6 Li s + 102 1.113175 6 Li s 10 1.105088 1 Li s + 69 -1.010146 5 Li s 127 -1.010033 7 Li s + 32 0.998944 2 H s 52 0.999316 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.456639D+00 + MO Center= 1.0D-03, -4.2D-01, -3.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.419457 7 Li s 73 4.336568 5 Li s + 123 -2.534428 7 Li s 65 2.392961 5 Li s + 33 -1.456470 2 H s 53 1.457066 4 H s + 144 1.420140 7 Li dyy 86 -1.358451 5 Li dyy + 146 1.351545 7 Li dzz 141 1.310427 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457416D+00 + MO Center= -2.8D-02, -3.1D-01, 4.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.105069 1 Li s 94 3.115033 6 Li s + 65 2.471186 5 Li s 123 2.323901 7 Li s + 69 -1.888068 5 Li s 127 -1.840424 7 Li s + 73 1.544823 5 Li s 98 1.544250 6 Li s + 10 1.519841 1 Li s 14 -1.454071 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.486916D+00 + MO Center= -4.6D-04, 1.7D-02, -3.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.018521 5 Li s 123 -2.011477 7 Li s + 80 -1.029798 5 Li dyy 138 1.020539 7 Li dyy + 83 -0.893711 5 Li dxx 88 -0.887909 5 Li dzz + 146 0.891144 7 Li dzz 141 0.884377 7 Li dxx + 86 -0.817437 5 Li dyy 144 0.813286 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.550306D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.380568 3 H s 148 -6.386320 8 H s + 47 2.831452 3 H px 154 2.841786 8 H px + 49 2.786645 3 H pz 156 2.798342 8 H pz + 43 -2.193822 3 H s 150 2.141453 8 H s + 149 -1.659922 8 H s 42 1.624393 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.589166D+00 + MO Center= -5.8D-03, 1.3D-01, -5.0D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.206377 5 Li s 123 13.207961 7 Li s + 6 10.804478 1 Li s 94 10.655373 6 Li s + 86 -4.865107 5 Li dyy 144 -4.864490 7 Li dyy + 88 -4.567016 5 Li dzz 83 -4.542764 5 Li dxx + 141 -4.559896 7 Li dxx 146 -4.552073 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.648774D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.491382 5 Li s 123 -16.486876 7 Li s + 86 -6.577435 5 Li dyy 144 6.566013 7 Li dyy + 83 -6.254536 5 Li dxx 146 6.271741 7 Li dzz + 88 -6.233971 5 Li dzz 141 6.222020 7 Li dxx + 61 -3.092453 5 Li s 119 3.091461 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.693951D+00 + MO Center= -2.1D-02, -5.6D-01, -2.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.253601 1 Li s 94 14.070714 6 Li s + 65 -8.913400 5 Li s 123 -8.923894 7 Li s + 27 -5.775585 1 Li dyy 115 -5.773798 6 Li dyy + 24 -5.564088 1 Li dxx 29 -5.568352 1 Li dzz + 112 -5.444685 6 Li dxx 117 -5.441663 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.726638D+00 + MO Center= -8.2D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.644281 1 Li s 102 -14.702204 6 Li s + 94 -13.980131 6 Li s 6 13.742865 1 Li s + 112 6.567036 6 Li dxx 117 6.539889 6 Li dzz + 24 -6.493643 1 Li dxx 29 -6.471561 1 Li dzz + 115 6.044893 6 Li dyy 27 -5.901793 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.454090D+00 + MO Center= -4.1D-03, -2.1D-01, -8.1D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.576128 2 H s 52 2.568993 4 H s + 31 -1.874067 2 H s 51 -1.868807 4 H s + 102 -1.571211 6 Li s 14 -1.562421 1 Li s + 73 1.564457 5 Li s 131 1.559006 7 Li s + 33 -1.384599 2 H s 53 -1.380911 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.488166D+00 + MO Center= -1.6D-02, -8.1D-01, -2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.266625 2 H s 52 -3.272330 4 H s + 31 -2.154462 2 H s 51 2.155670 4 H s + 73 1.870023 5 Li s 131 -1.867667 7 Li s + 30 1.169118 2 H s 50 -1.169641 4 H s + 33 -1.152694 2 H s 53 1.151876 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.524741D+00 + MO Center= 2.6D-02, 8.9D-01, 2.7D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.781884 8 H s 42 1.765982 3 H s + 69 1.624140 5 Li s 127 1.622747 7 Li s + 102 -1.566842 6 Li s 131 1.465794 7 Li s + 73 1.458156 5 Li s 14 -1.440045 1 Li s + 6 -1.255681 1 Li s 148 -1.223666 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.620337D+00 + MO Center= 3.4D-02, 1.6D+00, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.101866 3 H s 148 -4.067577 8 H s + 42 -2.694588 3 H s 149 2.626896 8 H s + 14 2.415356 1 Li s 102 -2.352314 6 Li s + 43 1.827499 3 H s 150 -1.787037 8 H s + 94 1.357927 6 Li s 6 -1.254218 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.477635D+00 + MO Center= -1.8D-02, -8.7D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.699124 6 Li s 14 -1.686107 1 Li s + 6 1.593270 1 Li s 94 -1.580108 6 Li s + 98 1.033736 6 Li s 10 -1.018488 1 Li s + 34 -0.658983 2 H px 54 -0.657709 4 H px + 36 -0.647756 2 H pz 56 -0.647606 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.497014D+00 + MO Center= -1.7D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666556 2 H px 54 -0.662029 4 H px + 56 -0.656579 4 H pz 36 0.650407 2 H pz + 37 -0.599341 2 H px 57 0.594406 4 H px + 59 0.590446 4 H pz 97 0.590136 6 Li pz + 39 -0.583869 2 H pz 9 -0.579753 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519049D+00 + MO Center= -1.9D-02, -9.0D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.475512 5 Li s 123 -1.478028 7 Li s + 73 -0.986638 5 Li s 131 0.988682 7 Li s + 35 -0.840991 2 H py 55 0.842396 4 H py + 38 0.831364 2 H py 58 -0.832981 4 H py + 67 -0.569786 5 Li py 125 0.568960 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.540653D+00 + MO Center= -1.5D-02, -8.7D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.425404 5 Li s 123 1.420365 7 Li s + 32 -0.953467 2 H s 52 -0.955690 4 H s + 35 0.895101 2 H py 55 0.899266 4 H py + 58 -0.890519 4 H py 38 -0.886030 2 H py + 10 0.779874 1 Li s 98 0.771874 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.588371D+00 + MO Center= -1.6D-02, -8.4D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.773459 2 H s 52 -1.774886 4 H s + 65 1.440647 5 Li s 123 -1.442365 7 Li s + 56 0.606572 4 H pz 34 -0.594724 2 H px + 36 0.584416 2 H pz 54 -0.577773 4 H px + 59 -0.537121 4 H pz 37 0.526442 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.645408D+00 + MO Center= -6.2D-03, -3.5D-01, -6.4D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.881606 2 H s 52 1.880078 4 H s + 14 1.712238 1 Li s 102 1.709668 6 Li s + 73 -1.691976 5 Li s 131 -1.692491 7 Li s + 69 1.502145 5 Li s 127 1.502275 7 Li s + 6 -1.438618 1 Li s 94 -1.436471 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.755054D+00 + MO Center= 2.9D-02, 1.2D+00, 3.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.392920 5 Li s 127 1.393417 7 Li s + 14 1.150790 1 Li s 43 -1.139616 3 H s + 150 -1.098491 8 H s 10 -1.060736 1 Li s + 98 -1.062142 6 Li s 41 -1.036494 3 H s + 73 -1.039153 5 Li s 131 -1.039264 7 Li s + + Vector 148 Occ=0.000000D+00 E= 4.101046D+00 + MO Center= 4.0D-02, 1.6D+00, 4.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.544108 5 Li s 123 -1.542082 7 Li s + 153 -0.627703 8 H pz 46 -0.621231 3 H pz + 151 0.618014 8 H px 44 0.611835 3 H px + 156 0.500090 8 H pz 49 0.496252 3 H pz + 154 -0.492653 8 H px 47 -0.489055 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.153680D+00 + MO Center= 2.9D-02, 1.3D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.554355 3 H s 149 1.537912 8 H s + 6 1.288219 1 Li s 32 1.271576 2 H s + 52 1.271171 4 H s 94 1.229760 6 Li s + 65 -1.202695 5 Li s 123 -1.203601 7 Li s + 69 1.120088 5 Li s 127 1.120819 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.223241D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.939964 6 Li s 14 3.864256 1 Li s + 152 -0.925599 8 H py 42 0.919423 3 H s + 45 0.919734 3 H py 149 -0.910685 8 H s + 48 -0.850811 3 H py 155 0.834591 8 H py + 96 0.653631 6 Li py 8 -0.582897 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.225100D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.674265 3 H pz 44 0.664663 3 H px + 153 0.667985 8 H pz 151 -0.658018 8 H px + 49 0.630865 3 H pz 47 -0.619163 3 H px + 156 -0.622232 8 H pz 154 0.615910 8 H px + 124 0.146150 7 Li px 68 -0.145343 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.312157D+00 + MO Center= -1.2D-04, 1.3D-02, 1.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.155897 5 Li s 123 2.158557 7 Li s + 94 -1.523650 6 Li s 6 -1.494344 1 Li s + 60 -0.791422 5 Li s 118 -0.792363 7 Li s + 1 0.764277 1 Li s 89 0.763801 6 Li s + 2 -0.715057 1 Li s 90 -0.712369 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.341983D+00 + MO Center= -1.9D-02, -1.1D+00, -2.4D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.440433 1 Li s 94 -3.451799 6 Li s + 14 -2.677823 1 Li s 102 2.681259 6 Li s + 1 -1.147914 1 Li s 89 1.149776 6 Li s + 98 1.050530 6 Li s 2 1.034716 1 Li s + 10 -1.037548 1 Li s 90 -1.035548 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.361576D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.848002 5 Li s 123 -2.846443 7 Li s + 60 -1.105553 5 Li s 118 1.105234 7 Li s + 61 0.965654 5 Li s 119 -0.965477 7 Li s + 80 -0.686818 5 Li dyy 138 0.686775 7 Li dyy + 82 -0.674543 5 Li dzz 77 -0.670750 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404297D+00 + MO Center= -5.7D-03, -3.0D-01, -7.3D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.463327 1 Li s 94 2.442638 6 Li s + 65 2.170396 5 Li s 123 2.170269 7 Li s + 1 -0.841643 1 Li s 89 -0.841716 6 Li s + 60 -0.758342 5 Li s 118 -0.758163 7 Li s + 24 -0.698191 1 Li dxx 29 -0.697963 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.699438D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.935293 3 H s 148 -1.937597 8 H s + 42 1.208704 3 H s 149 -1.212548 8 H s + 102 1.143584 6 Li s 14 -1.113634 1 Li s + 47 1.111650 3 H px 154 1.114161 8 H px + 49 1.094176 3 H pz 156 1.097181 8 H pz alpha - beta orbital overlaps @@ -30707,98 +50382,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.995 0.995 0.999 0.999 0.999 0.999 1.000 0.958 0.785 0.991 + overlap 0.993 0.993 0.999 0.999 0.999 0.999 1.000 0.960 0.726 0.991 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.839 0.926 0.985 0.927 0.943 0.982 0.925 0.984 0.755 0.971 + overlap 0.780 0.931 0.985 0.926 0.943 0.983 0.926 0.982 0.713 0.969 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 23 22 25 27 26 28 34 29 - overlap 0.766 0.749 0.957 0.989 0.903 0.835 0.936 0.977 0.834 0.937 + overlap 0.762 0.711 0.954 0.991 0.902 0.829 0.943 0.975 0.833 0.941 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 35 39 33 37 38 36 40 - overlap 0.911 0.893 0.888 0.903 0.900 0.979 0.918 0.690 0.745 0.881 + beta 30 31 32 36 39 33 37 35 38 40 + overlap 0.911 0.898 0.894 0.902 0.896 0.979 0.920 0.758 0.742 0.881 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.946 0.987 0.983 0.897 0.939 0.891 0.988 0.889 0.843 0.979 + overlap 0.944 0.987 0.983 0.898 0.937 0.910 0.989 0.909 0.852 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.960 0.686 0.939 0.931 0.820 0.972 0.989 0.989 0.976 0.983 + overlap 0.966 0.702 0.966 0.961 0.831 0.972 0.989 0.990 0.977 0.983 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.992 0.992 0.996 0.988 0.905 0.991 0.907 + overlap 0.996 0.995 0.992 0.993 0.993 0.996 0.984 0.900 0.992 0.905 alpha 71 72 73 74 75 76 77 78 79 80 - beta 72 71 73 74 75 77 76 78 79 81 - overlap 0.935 0.932 0.902 0.836 0.919 0.992 0.986 0.984 0.993 0.986 + beta 72 71 73 74 75 77 76 78 79 80 + overlap 0.914 0.910 0.973 0.902 0.918 0.991 0.984 0.981 0.996 0.982 alpha 81 82 83 84 85 86 87 88 89 90 - beta 80 83 82 84 85 87 86 89 88 90 - overlap 0.939 0.963 0.945 0.989 0.928 0.992 0.994 0.945 0.994 0.988 + beta 81 83 82 84 85 87 86 89 88 90 + overlap 0.992 0.969 0.982 0.988 0.927 0.995 0.996 0.940 0.995 0.982 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.989 0.996 0.867 0.995 0.988 0.788 0.960 0.924 0.998 0.993 + beta 92 91 95 93 94 97 96 98 99 100 + overlap 0.989 0.997 0.894 0.995 0.988 0.772 0.916 0.924 0.998 0.993 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.982 0.952 0.999 0.997 0.952 0.980 0.995 0.992 0.989 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.995 0.984 0.961 0.998 0.999 0.961 0.981 0.996 0.992 0.989 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.987 0.990 0.980 0.999 0.977 0.990 0.992 0.997 0.990 0.990 + beta 111 112 113 114 115 117 116 118 119 120 + overlap 0.993 0.995 0.986 0.999 0.961 0.953 0.992 0.998 0.991 0.997 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 132 130 - overlap 0.988 0.996 0.942 0.943 0.997 0.996 0.998 0.998 0.965 0.982 + beta 121 122 123 124 125 126 127 128 130 132 + overlap 0.995 0.996 0.987 0.988 0.997 0.997 0.999 0.998 0.737 0.726 alpha 131 132 133 134 135 136 137 138 139 140 beta 129 131 133 134 135 136 140 139 137 138 - overlap 0.986 0.985 0.999 1.000 0.999 0.993 0.984 0.744 0.751 1.000 + overlap 0.985 0.985 0.999 1.000 1.000 0.993 0.985 0.716 0.722 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.798 1.000 1.000 0.999 0.910 0.972 0.648 0.952 0.824 1.000 + overlap 0.837 1.000 1.000 0.999 0.926 0.979 0.693 0.959 0.833 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.992 0.969 0.992 0.980 0.998 0.995 + overlap 0.991 0.970 0.991 0.981 0.998 0.995 -------------------------- Expectation value of S2: -------------------------- - = 0.7536 (Exact = 0.7500) + = 0.7537 (Exact = 0.7500) center of mass -------------- - x = -0.00455746 y = -0.22310478 z = -0.00549142 + x = -0.00450984 y = -0.23023136 z = -0.00551736 moments of inertia (a.u.) ------------------ - 266.001147858555 -1.431338836907 46.108069456014 - -1.431338836907 268.716820343638 -1.156792225070 - 46.108069456014 -1.156792225070 264.629560623573 + 266.444895254553 -1.243509815142 47.227832296456 + -1.243509815142 270.127654713679 -0.953278311790 + 47.227832296456 -0.953278311790 264.888484129021 Multipole analysis of the density --------------------------------- @@ -30807,20 +50482,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.005790 -0.014982 0.026808 -0.017616 - 1 0 1 0 0.030526 -0.100115 1.622440 -1.491799 - 1 0 0 1 -0.005778 -0.016439 0.032965 -0.022304 + 1 1 0 0 -0.002004 -0.009528 0.024631 -0.017107 + 1 0 1 0 0.022515 -0.044602 1.635055 -1.567938 + 1 0 0 1 -0.002694 -0.011169 0.031056 -0.022581 - 2 2 0 0 -4.597871 -36.942520 -28.750719 61.095368 - 2 1 1 0 0.111575 -0.360981 -0.474543 0.947099 - 2 1 0 1 -2.794846 8.663400 11.519795 -22.978041 - 2 0 2 0 -4.662656 -40.880644 -34.148578 70.366566 - 2 0 1 1 0.097060 -0.328613 -0.433445 0.859118 - 2 0 0 2 -4.516501 -37.198387 -29.110216 61.792102 + 2 2 0 0 -4.700055 -37.214557 -28.907179 61.421681 + 2 1 1 0 0.098640 -0.321468 -0.437947 0.858055 + 2 1 0 1 -2.913699 8.859240 11.761901 -23.534840 + 2 0 2 0 -4.588563 -40.771095 -34.094148 70.276680 + 2 0 1 1 0.083395 -0.286007 -0.393630 0.763032 + 2 0 0 2 -4.604298 -37.509714 -29.291745 62.197160 Line search: - step= 1.00 grad=-3.3D-05 hess= 5.6D-06 energy= -31.958951 mode=downhill - new step= 2.92 predicted energy= -31.958971 + step= 1.00 grad=-1.4D-04 hess= 5.8D-05 energy= -31.958894 mode=downhill + new step= 1.17 predicted energy= -31.958896 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 7 @@ -30834,14 +50517,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96476546 -1.18058152 -0.95515518 - 2 h 1.0000 -0.95308982 -0.89326905 0.92759865 - 3 h 1.0000 -0.25654190 1.64397565 -0.24400480 - 4 h 1.0000 0.91662940 -0.88349569 -0.97239499 - 5 li 3.0000 1.29595883 0.83554836 -1.28555529 - 6 li 3.0000 0.92031327 -1.24297061 0.89917305 - 7 li 3.0000 -1.26959362 0.82230627 1.32064835 - 8 h 1.0000 0.33583580 1.60867869 0.33864968 + 1 li 3.0000 -0.95910839 -1.18212004 -0.94985233 + 2 h 1.0000 -0.96386698 -0.88017513 0.94050308 + 3 h 1.0000 -0.25662613 1.63591274 -0.24430793 + 4 h 1.0000 0.92916862 -0.87021998 -0.98288915 + 5 li 3.0000 1.30328841 0.83315704 -1.29326308 + 6 li 3.0000 0.91502159 -1.25050142 0.89425288 + 7 li 3.0000 -1.27623465 0.81989421 1.32824656 + 8 h 1.0000 0.33310403 1.60424470 0.33626943 Atomic Mass ----------- @@ -30850,13 +50533,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.0588391554 + Effective nuclear repulsion energy (a.u.) 22.0430570969 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0215947924 -1.5518484262 -0.0242237523 + -0.0176114649 -1.6042797188 -0.0231915700 NWChem DFT Module @@ -30890,9 +50573,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -30901,15 +50584,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -30917,7 +50600,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -30929,1962 +50612,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 410.8 - Time prior to 1st pass: 410.8 + Time after variat. SCF: 78.1 + Time prior to 1st pass: 78.1 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000044413785 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 14.999995863589 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589527530 -5.40D+01 1.19D-04 2.02D-05 415.5 - 6.87D-05 1.44D-05 - Grid integrated density: 15.000044479996 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9589686147 -1.59D-05 5.33D-05 4.04D-06 420.1 - 6.52D-06 4.13D-07 - Grid integrated density: 15.000044508082 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9589702984 -1.68D-06 2.55D-05 4.24D-07 424.6 - 2.61D-06 6.41D-08 - Grid integrated density: 15.000044521736 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9589706870 -3.89D-07 1.55D-05 1.04D-07 429.2 - 1.09D-06 9.45D-09 - Grid integrated density: 15.000044527689 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -31.9589707312 -4.42D-08 1.96D-06 1.23D-09 433.9 - 2.23D-07 5.46D-10 + d= 0,ls=0.0,diis 1 -31.9588937231 -5.40D+01 4.14D-05 2.08D-06 78.6 + 2.89D-05 1.26D-06 + Grid integrated density: 14.999995861060 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9588955542 -1.83D-06 2.73D-05 4.59D-07 79.1 + 2.72D-06 6.00D-08 + Grid integrated density: 14.999995859174 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9588957495 -1.95D-07 8.74D-06 4.97D-08 79.7 + 9.35D-07 1.08D-08 + Grid integrated density: 14.999995858671 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9588957963 -4.68D-08 5.90D-06 1.48D-08 80.2 + 4.40D-07 3.76D-09 + Grid integrated density: 14.999995858344 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9588958040 -7.78D-09 1.29D-06 6.76D-10 80.8 + 1.53D-07 1.01D-10 + Grid integrated density: 14.999995858274 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9588958044 -3.46D-10 2.99D-07 1.15D-11 81.3 + 3.30D-08 9.19D-12 - Total DFT energy = -31.958970731182 - One electron energy = -82.930570244473 - Coulomb energy = 37.345591046260 - Exchange-Corr. energy = -8.432830688382 - Nuclear repulsion energy = 22.058839155413 + Total DFT energy = -31.958895804387 + One electron energy = -82.895703579688 + Coulomb energy = 37.326668241306 + Exchange-Corr. energy = -8.432917562902 + Nuclear repulsion energy = 22.043057096897 - Numeric. integr. density = 15.000044527689 + Numeric. integr. density = 14.999995858274 - Total iterative time = 23.1s + Total iterative time = 3.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285813D+00 - MO Center= -7.6D-01, 8.3D-01, 8.0D-01, r^2= 2.3D+00 + Vector 1 Occ=1.000000D+00 E=-2.285092D+00 + MO Center= 3.5D-01, 8.3D-01, -3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.555382 7 Li s 119 0.359177 7 Li s - 60 0.275892 5 Li s 61 0.178952 5 Li s + 60 0.492541 5 Li s 118 0.376679 7 Li s + 61 0.318799 5 Li s 119 0.244056 7 Li s + 65 0.059215 5 Li s 123 0.042850 7 Li s + 86 -0.041351 5 Li dyy 83 -0.039945 5 Li dxx + 88 -0.039972 5 Li dzz 144 -0.030196 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.285747D+00 - MO Center= 7.9D-01, 8.3D-01, -7.7D-01, r^2= 2.3D+00 + Vector 2 Occ=1.000000D+00 E=-2.285041D+00 + MO Center= -3.2D-01, 8.3D-01, 3.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.555522 5 Li s 61 0.358568 5 Li s - 118 -0.276176 7 Li s 119 -0.177733 7 Li s + 118 0.492733 7 Li s 60 -0.376930 5 Li s + 119 0.317999 7 Li s 61 -0.243013 5 Li s + 123 0.068240 7 Li s 65 -0.054629 5 Li s + 144 -0.046374 7 Li dyy 146 -0.042187 7 Li dzz + 141 -0.041528 7 Li dxx 86 0.036964 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.268975D+00 - MO Center= -4.4D-01, -1.2D+00, -4.4D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.270074D+00 + MO Center= -1.5D-01, -1.2D+00, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.526126 1 Li s 2 0.339780 1 Li s - 89 0.327918 6 Li s 90 0.213049 6 Li s + 1 0.467605 1 Li s 89 0.406954 6 Li s + 2 0.302404 1 Li s 90 0.263626 6 Li s + 6 0.068563 1 Li s 94 0.063643 6 Li s + 24 -0.040587 1 Li dxx 29 -0.040595 1 Li dzz + 27 -0.040065 1 Li dyy 115 -0.035081 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.268343D+00 - MO Center= 3.9D-01, -1.2D+00, 3.8D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.269474D+00 + MO Center= 1.1D-01, -1.2D+00, 9.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.526757 6 Li s 90 0.337515 6 Li s - 1 -0.328935 1 Li s 2 -0.209510 1 Li s - 102 0.202342 6 Li s 14 -0.200408 1 Li s + 89 0.468407 6 Li s 1 -0.407876 1 Li s + 90 0.299638 6 Li s 2 -0.260485 1 Li s + 14 -0.209144 1 Li s 102 0.209590 6 Li s + 98 0.070170 6 Li s 10 -0.066098 1 Li s + 112 -0.048165 6 Li dxx 117 -0.047833 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.711972D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.713373D-01 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229436 3 H s 148 0.228959 8 H s - 40 0.195553 3 H s 147 0.195498 8 H s - 42 0.167923 3 H s 149 0.167722 8 H s + 41 0.229211 3 H s 148 0.228908 8 H s + 40 0.195768 3 H s 147 0.195691 8 H s + 42 0.168093 3 H s 149 0.167935 8 H s + 69 0.146698 5 Li s 127 0.146709 7 Li s + 43 -0.104713 3 H s 150 -0.101914 8 H s - Vector 6 Occ=1.000000D+00 E=-4.681421D-01 - MO Center= -1.6D-02, -7.8D-01, -2.0D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.678277D-01 + MO Center= -1.5D-02, -7.7D-01, -2.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.227964 2 H s 52 0.227968 4 H s - 6 0.203418 1 Li s 94 0.201497 6 Li s - 31 0.180989 2 H s 51 0.180994 4 H s + 32 0.229263 2 H s 52 0.229427 4 H s + 6 0.204057 1 Li s 94 0.202620 6 Li s + 31 0.181017 2 H s 51 0.181157 4 H s + 30 0.144412 2 H s 50 0.144526 4 H s + 65 0.123190 5 Li s 123 0.123094 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.191051D-01 - MO Center= -1.7D-02, -8.3D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.206581D-01 + MO Center= -1.7D-02, -8.2D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.240836 2 H s 52 -0.240827 4 H s - 31 0.204239 2 H s 51 -0.204237 4 H s - 65 -0.162897 5 Li s 123 0.162915 7 Li s - 30 0.159640 2 H s 50 -0.159638 4 H s + 32 0.239877 2 H s 52 -0.239705 4 H s + 31 0.204149 2 H s 51 -0.204023 4 H s + 65 -0.163625 5 Li s 123 0.163708 7 Li s + 30 0.159624 2 H s 50 -0.159532 4 H s + 63 0.061787 5 Li py 121 -0.061714 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.793811D-01 - MO Center= 2.0D-02, 8.5D-01, 2.4D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.783506D-01 + MO Center= 1.7D-02, 8.4D-01, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.445019 8 H s 42 0.441794 3 H s - 149 -0.442628 8 H s 43 0.438541 3 H s - 98 -0.279431 6 Li s 10 0.271815 1 Li s - 94 -0.253296 6 Li s 6 0.249092 1 Li s + 150 -0.444971 8 H s 42 0.440165 3 H s + 43 0.440638 3 H s 149 -0.440913 8 H s + 98 -0.282527 6 Li s 10 0.277658 1 Li s + 94 -0.256836 6 Li s 6 0.254581 1 Li s + 41 0.118997 3 H s 148 -0.119208 8 H s - Vector 9 Occ=0.000000D+00 E=-1.505208D-01 - MO Center= 1.2D-02, 4.9D-01, 1.6D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.501451D-01 + MO Center= 1.4D-02, 4.8D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.484696 6 Li s 98 0.473011 6 Li s - 10 0.444648 1 Li s 14 0.424027 1 Li s - 73 -0.421907 5 Li s 131 -0.421719 7 Li s - 33 -0.416263 2 H s 53 -0.416046 4 H s - 69 0.345355 5 Li s 127 0.345971 7 Li s + 102 0.480675 6 Li s 98 0.469114 6 Li s + 10 0.446663 1 Li s 14 0.442463 1 Li s + 73 -0.428048 5 Li s 131 -0.428392 7 Li s + 33 -0.413446 2 H s 53 -0.413758 4 H s + 69 0.344901 5 Li s 127 0.344214 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.332890D-01 - MO Center= 2.7D-02, 1.6D+00, 3.5D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.329984D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.073156 5 Li s 127 -1.073343 7 Li s - 65 0.422466 5 Li s 123 -0.422755 7 Li s - 33 0.305783 2 H s 53 -0.305938 4 H s - 73 0.300072 5 Li s 131 -0.300902 7 Li s - 67 0.155016 5 Li py 125 -0.155161 7 Li py + 69 1.070167 5 Li s 127 -1.070399 7 Li s + 65 0.419851 5 Li s 123 -0.419873 7 Li s + 33 0.305669 2 H s 53 -0.305275 4 H s + 73 0.305208 5 Li s 131 -0.304833 7 Li s + 67 0.155308 5 Li py 125 -0.155531 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.259860D-01 - MO Center= -3.4D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.269881D-01 + MO Center= -3.6D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.484175 5 Li s 127 0.482581 7 Li s - 10 -0.291825 1 Li s 98 -0.290099 6 Li s - 65 0.276610 5 Li s 123 0.276072 7 Li s - 33 -0.261604 2 H s 53 -0.261987 4 H s - 43 -0.210378 3 H s 8 0.189630 1 Li py + 69 0.482273 5 Li s 127 0.482187 7 Li s + 10 -0.298632 1 Li s 98 -0.294690 6 Li s + 65 0.273238 5 Li s 123 0.273187 7 Li s + 33 -0.249276 2 H s 53 -0.249401 4 H s + 43 -0.201481 3 H s 8 0.189945 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.197983D-01 - MO Center= -1.1D-01, -1.0D+00, -1.1D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.197656D-01 + MO Center= -7.6D-02, -1.0D+00, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.173621 3 H s 150 -1.176129 8 H s - 10 -0.880789 1 Li s 98 0.810824 6 Li s - 42 0.431881 3 H s 149 -0.433964 8 H s - 6 -0.361806 1 Li s 94 0.342418 6 Li s - 14 -0.288085 1 Li s 102 0.245477 6 Li s + 43 1.180200 3 H s 150 -1.182532 8 H s + 10 -0.863614 1 Li s 98 0.814771 6 Li s + 42 0.431268 3 H s 149 -0.433364 8 H s + 6 -0.356077 1 Li s 94 0.342989 6 Li s + 14 -0.271828 1 Li s 102 0.244246 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.184208D-01 - MO Center= 4.0D-03, 2.0D-01, 3.3D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.183638D-01 + MO Center= 4.1D-03, 2.0D-01, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242621 7 Li px 66 0.240495 5 Li px - 68 0.238625 5 Li pz 126 -0.236703 7 Li pz - 70 0.178611 5 Li px 128 -0.178693 7 Li px - 72 0.175644 5 Li pz 130 -0.175778 7 Li pz + 124 -0.241096 7 Li px 66 0.239449 5 Li px + 68 0.237396 5 Li pz 126 -0.235442 7 Li pz + 70 0.177520 5 Li px 128 -0.178229 7 Li px + 72 0.175520 5 Li pz 130 -0.174525 7 Li pz + 97 -0.148556 6 Li pz 9 0.147708 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.113486D-01 - MO Center= 8.3D-02, 7.1D-01, 8.5D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.112527D-01 + MO Center= 5.9D-02, 6.9D-01, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.901504 6 Li s 10 0.857754 1 Li s - 73 -0.693648 5 Li s 131 -0.692456 7 Li s - 14 0.660486 1 Li s 102 0.645632 6 Li s - 69 -0.499898 5 Li s 127 -0.499207 7 Li s - 33 -0.483570 2 H s 53 -0.483292 4 H s + 98 0.889286 6 Li s 10 0.863207 1 Li s + 73 -0.698783 5 Li s 131 -0.698945 7 Li s + 14 0.663821 1 Li s 102 0.653809 6 Li s + 33 -0.490766 2 H s 53 -0.491130 4 H s + 69 -0.491467 5 Li s 127 -0.491994 7 Li s - Vector 15 Occ=0.000000D+00 E=-7.533501D-02 - MO Center= 3.5D-02, 1.5D+00, 5.0D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.532900D-02 + MO Center= 4.0D-02, 1.5D+00, 3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.545545 2 H s 53 -0.546267 4 H s - 98 0.535377 6 Li s 10 0.509565 1 Li s - 73 0.428110 5 Li s 131 0.425598 7 Li s - 14 -0.389119 1 Li s 102 -0.294095 6 Li s - 65 -0.279939 5 Li s 123 -0.279283 7 Li s + 33 -0.548577 2 H s 53 -0.548076 4 H s + 98 0.516531 6 Li s 10 0.499769 1 Li s + 131 0.452761 7 Li s 73 0.450378 5 Li s + 14 -0.404265 1 Li s 102 -0.334696 6 Li s + 65 -0.272674 5 Li s 123 -0.273361 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.973906D-02 - MO Center= -9.1D-03, -6.8D-01, -1.9D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.996857D-02 + MO Center= -1.6D-02, -6.9D-01, -1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.951172 5 Li s 131 -0.951871 7 Li s - 33 0.328707 2 H s 53 -0.327309 4 H s - 69 -0.305712 5 Li s 127 0.306163 7 Li s - 75 -0.303983 5 Li py 65 -0.301930 5 Li s - 123 0.302704 7 Li s 133 0.303347 7 Li py + 73 0.981488 5 Li s 131 -0.979677 7 Li s + 33 0.318738 2 H s 53 -0.320158 4 H s + 69 -0.314844 5 Li s 127 0.314565 7 Li s + 65 -0.300393 5 Li s 75 -0.301493 5 Li py + 123 0.299709 7 Li s 133 0.301083 7 Li py - Vector 17 Occ=0.000000D+00 E=-6.019161D-02 - MO Center= 2.1D-02, 1.7D+00, 2.9D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.010112D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -1.580187 6 Li s 10 1.572088 1 Li s - 14 0.759887 1 Li s 102 -0.756281 6 Li s - 150 0.546461 8 H s 43 -0.523768 3 H s - 99 0.346434 6 Li px 101 0.340965 6 Li pz - 11 0.336534 1 Li px 94 -0.334315 6 Li s + 10 1.600244 1 Li s 98 -1.606856 6 Li s + 150 0.528498 8 H s 43 -0.511061 3 H s + 14 0.485993 1 Li s 102 -0.485074 6 Li s + 99 0.350134 6 Li px 11 0.343034 1 Li px + 101 0.344583 6 Li pz 13 0.337127 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.064640D-02 - MO Center= 1.4D-02, -2.8D-01, 1.3D-02, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.050300D-02 + MO Center= 4.7D-03, -3.5D-01, 6.2D-04, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.819822 5 Li s 131 1.818682 7 Li s - 102 -1.058862 6 Li s 14 -0.833460 1 Li s - 104 -0.496779 6 Li py 103 0.464293 6 Li px - 15 -0.453146 1 Li px 105 0.454328 6 Li pz - 17 -0.448026 1 Li pz 16 -0.436156 1 Li py + 73 1.957783 5 Li s 131 1.959985 7 Li s + 102 -1.136881 6 Li s 14 -1.028240 1 Li s + 104 -0.514133 6 Li py 15 -0.464420 1 Li px + 16 -0.463668 1 Li py 17 -0.459729 1 Li pz + 103 0.460253 6 Li px 105 0.450282 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.464882D-02 - MO Center= -4.0D-02, 4.1D-01, 1.9D-02, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.475558D-02 + MO Center= -1.4D-03, -8.6D-02, -2.2D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.982329 7 Li s 134 -0.941740 7 Li pz - 76 -0.929163 5 Li pz 132 0.927484 7 Li px - 74 0.908910 5 Li px 73 -0.870174 5 Li s - 127 0.693715 7 Li s 69 -0.684871 5 Li s - 15 -0.595974 1 Li px 17 0.593204 1 Li pz + 76 -0.803123 5 Li pz 134 -0.792634 7 Li pz + 74 0.788360 5 Li px 132 0.786563 7 Li px + 17 0.705539 1 Li pz 15 -0.686208 1 Li px + 105 0.689111 6 Li pz 103 -0.675712 6 Li px + 69 -0.643825 5 Li s 127 0.640294 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.431701D-02 - MO Center= -1.8D-01, -3.9D+00, -2.5D-01, r^2= 5.4D+01 + Vector 20 Occ=0.000000D+00 E=-4.421417D-02 + MO Center= -1.7D-01, -3.8D+00, -1.6D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.254097 1 Li s 73 -7.836978 5 Li s - 131 -7.792467 7 Li s 102 7.337536 6 Li s - 16 2.191109 1 Li py 104 1.995706 6 Li py - 75 1.119355 5 Li py 133 1.102220 7 Li py - 74 1.096014 5 Li px 134 1.100557 7 Li pz + 14 8.016383 1 Li s 73 -7.690292 5 Li s + 131 -7.702978 7 Li s 102 7.362412 6 Li s + 16 2.132703 1 Li py 104 2.010596 6 Li py + 75 1.099680 5 Li py 133 1.090761 7 Li py + 134 1.094699 7 Li pz 74 1.067477 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.309632D-02 - MO Center= 1.8D-02, -3.4D+00, 3.1D-03, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-4.285573D-02 + MO Center= -6.9D-03, -3.4D+00, -2.6D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.048382 6 Li s 14 10.407835 1 Li s - 104 -2.440720 6 Li py 43 -2.226184 3 H s - 150 2.221962 8 H s 16 2.147943 1 Li py - 10 1.407121 1 Li s 15 1.399014 1 Li px - 98 -1.394254 6 Li s 17 1.373151 1 Li pz + 102 -10.577722 6 Li s 14 10.154309 1 Li s + 104 -2.403910 6 Li py 43 -2.277970 3 H s + 150 2.276014 8 H s 16 2.174013 1 Li py + 10 1.435084 1 Li s 98 -1.428109 6 Li s + 15 1.328775 1 Li px 17 1.331034 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.246179D-02 - MO Center= 1.4D-02, 1.4D+00, 2.3D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.230249D-02 + MO Center= 3.4D-02, 2.0D+00, 4.1D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.166271 5 Li s 131 -11.160758 7 Li s - 75 -2.446187 5 Li py 133 2.431099 7 Li py - 17 1.520278 1 Li pz 105 1.501259 6 Li pz - 15 -1.480645 1 Li px 103 -1.462782 6 Li px - 134 1.401922 7 Li pz 74 -1.361821 5 Li px + 73 11.145321 5 Li s 131 -11.136123 7 Li s + 75 -2.441710 5 Li py 133 2.425977 7 Li py + 134 1.477267 7 Li pz 74 -1.450574 5 Li px + 17 1.434090 1 Li pz 15 -1.426592 1 Li px + 105 1.427864 6 Li pz 103 -1.417028 6 Li px - Vector 23 Occ=0.000000D+00 E=-3.996891D-02 - MO Center= 8.4D-03, 1.9D+00, 1.6D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.980480D-02 + MO Center= 2.3D-02, 1.9D+00, 3.6D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.942029 1 Li s 73 -5.957608 5 Li s - 131 -5.940612 7 Li s 102 5.879213 6 Li s - 75 1.814491 5 Li py 133 1.800706 7 Li py - 134 1.149546 7 Li pz 74 1.123607 5 Li px - 15 1.104752 1 Li px 76 -1.096612 5 Li pz + 14 6.094190 1 Li s 73 -6.111161 5 Li s + 131 -6.114983 7 Li s 102 6.060114 6 Li s + 75 1.826225 5 Li py 133 1.816065 7 Li py + 134 1.190912 7 Li pz 74 1.164476 5 Li px + 76 -1.120522 5 Li pz 132 -1.113185 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.898570D-02 - MO Center= 8.3D-03, 3.9D-01, 1.0D-02, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.876557D-02 + MO Center= 4.8D-03, 4.1D-01, 7.7D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.943428 7 Li px 74 0.935556 5 Li px - 76 0.926660 5 Li pz 134 -0.918840 7 Li pz - 105 -0.466778 6 Li pz 103 0.458193 6 Li px - 17 0.449582 1 Li pz 15 -0.439613 1 Li px + 132 -0.941834 7 Li px 74 0.931572 5 Li px + 76 0.927799 5 Li pz 134 -0.917624 7 Li pz + 105 -0.453253 6 Li pz 103 0.445352 6 Li px + 17 0.442963 1 Li pz 15 -0.439218 1 Li px + 66 -0.104339 5 Li px 124 0.103876 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.776084D-02 - MO Center= 1.8D-02, -7.9D-01, 1.4D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.773799D-02 + MO Center= -7.0D-04, -8.3D-01, -4.2D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.663583 6 Li pz 103 -2.617634 6 Li px - 17 -2.593141 1 Li pz 15 2.555970 1 Li px - 132 -1.811661 7 Li px 74 1.782783 5 Li px - 76 1.778158 5 Li pz 134 -1.752645 7 Li pz - 101 0.768565 6 Li pz 13 -0.757396 1 Li pz + 105 2.618622 6 Li pz 17 -2.587043 1 Li pz + 103 -2.576500 6 Li px 15 2.545546 1 Li px + 74 1.739513 5 Li px 132 -1.747780 7 Li px + 76 1.722823 5 Li pz 134 -1.712323 7 Li pz + 101 0.779928 6 Li pz 13 -0.772825 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.521627D-02 - MO Center= 3.5D-02, -2.5D-01, 3.1D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.515203D-02 + MO Center= 1.6D-02, -2.5D-01, 1.5D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.277557 6 Li s 14 17.164703 1 Li s - 103 4.196326 6 Li px 105 4.134526 6 Li pz - 15 4.100025 1 Li px 17 4.027311 1 Li pz - 16 -2.175459 1 Li py 104 1.899511 6 Li py - 74 -1.316462 5 Li px 132 -1.303275 7 Li px + 14 17.361568 1 Li s 102 -17.387063 6 Li s + 103 4.173354 6 Li px 105 4.117530 6 Li pz + 15 4.095269 1 Li px 17 4.017956 1 Li pz + 16 -2.160916 1 Li py 104 1.863755 6 Li py + 74 -1.288712 5 Li px 132 -1.289783 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.303546D-02 - MO Center= 7.0D-03, 1.5D+00, 4.3D-02, r^2= 6.9D+01 + Vector 27 Occ=0.000000D+00 E=-3.297019D-02 + MO Center= 3.1D-02, 1.7D+00, 2.0D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.049534 1 Li s 73 -8.644136 5 Li s - 131 -8.546389 7 Li s 102 8.073263 6 Li s - 75 2.327140 5 Li py 133 2.327636 7 Li py - 10 -0.949499 1 Li s 16 0.938739 1 Li py - 33 0.902784 2 H s 53 0.906191 4 H s + 14 7.556320 1 Li s 131 -7.215471 7 Li s + 73 -7.161906 5 Li s 102 6.817234 6 Li s + 75 2.070334 5 Li py 133 2.065644 7 Li py + 10 -1.187505 1 Li s 98 -1.103899 6 Li s + 33 1.056007 2 H s 53 1.053227 4 H s - Vector 28 Occ=0.000000D+00 E=-3.181284D-02 - MO Center= 8.7D-06, -1.5D-01, -2.1D-02, r^2= 7.7D+01 + Vector 28 Occ=0.000000D+00 E=-3.174110D-02 + MO Center= -1.7D-02, -2.6D-01, 3.1D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.462014 5 Li s 131 -19.354265 7 Li s - 76 3.922246 5 Li pz 134 3.899419 7 Li pz - 74 -3.839928 5 Li px 132 -3.826187 7 Li px - 33 0.926078 2 H s 53 -0.916622 4 H s - 133 -0.608223 7 Li py 17 0.554618 1 Li pz + 73 19.991978 5 Li s 131 -19.895908 7 Li s + 76 3.923916 5 Li pz 134 3.897978 7 Li pz + 74 -3.870152 5 Li px 132 -3.871432 7 Li px + 33 0.894999 2 H s 53 -0.895038 4 H s + 15 -0.660028 1 Li px 103 -0.657145 6 Li px - Vector 29 Occ=0.000000D+00 E=-3.170295D-02 - MO Center= -6.0D-02, -1.3D+00, -7.0D-02, r^2= 3.8D+01 + Vector 29 Occ=0.000000D+00 E=-3.164147D-02 + MO Center= -8.9D-02, -1.3D+00, -8.8D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.788741 6 Li s 14 -9.607305 1 Li s - 150 5.228386 8 H s 43 -5.186575 3 H s - 104 3.352735 6 Li py 16 -2.808648 1 Li py - 10 2.588205 1 Li s 98 -2.282739 6 Li s - 131 -1.830593 7 Li s 73 -1.387584 5 Li s + 102 12.366861 6 Li s 14 -9.143268 1 Li s + 43 -5.238199 3 H s 150 5.255451 8 H s + 104 3.257643 6 Li py 16 -2.716196 1 Li py + 10 2.659255 1 Li s 98 -2.317792 6 Li s + 73 -1.942775 5 Li s 131 -1.329137 7 Li s - Vector 30 Occ=0.000000D+00 E=-3.132504D-02 - MO Center= 8.1D-02, 4.0D-01, 8.0D-02, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E=-3.150034D-02 + MO Center= 9.8D-02, 2.0D-01, 9.2D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -13.934604 5 Li s 131 -13.985265 7 Li s - 14 13.857167 1 Li s 102 13.143636 6 Li s - 75 2.722031 5 Li py 133 2.696468 7 Li py - 98 2.411578 6 Li s 10 2.105675 1 Li s - 134 2.047046 7 Li pz 74 1.987770 5 Li px + 14 16.034895 1 Li s 131 -15.834339 7 Li s + 73 -15.682476 5 Li s 102 14.618441 6 Li s + 75 3.070366 5 Li py 133 3.046504 7 Li py + 98 2.383042 6 Li s 16 2.266137 1 Li py + 134 2.172149 7 Li pz 74 2.098037 5 Li px - Vector 31 Occ=0.000000D+00 E=-2.741304D-02 - MO Center= 5.3D-02, 2.4D+00, 6.5D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.713625D-02 + MO Center= 4.2D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 75.025806 1 Li s 102 -74.955945 6 Li s - 15 8.821340 1 Li px 17 8.710359 1 Li pz - 103 8.638207 6 Li px 105 8.472869 6 Li pz - 104 -5.591310 6 Li py 16 5.043798 1 Li py - 74 3.245890 5 Li px 132 3.249977 7 Li px + 14 75.963660 1 Li s 102 -75.961183 6 Li s + 15 8.923777 1 Li px 17 8.805271 1 Li pz + 103 8.736917 6 Li px 105 8.568801 6 Li pz + 104 -5.669679 6 Li py 16 5.038453 1 Li py + 74 3.234728 5 Li px 132 3.242506 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.326857D-02 - MO Center= -4.2D-02, -2.3D+00, -5.6D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.365681D-02 + MO Center= -4.3D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.839811 6 Li s 73 -37.568814 5 Li s - 131 -37.403788 7 Li s 14 37.080625 1 Li s - 104 7.159511 6 Li py 16 6.894570 1 Li py - 75 5.755023 5 Li py 133 5.688040 7 Li py - 134 3.532886 7 Li pz 74 3.461384 5 Li px + 102 38.212160 6 Li s 14 37.225993 1 Li s + 73 -37.232779 5 Li s 131 -37.209430 7 Li s + 104 7.133631 6 Li py 16 6.871514 1 Li py + 75 5.699096 5 Li py 133 5.658298 7 Li py + 15 3.505419 1 Li px 134 3.512682 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.196645D-02 - MO Center= -6.6D-02, -2.0D+00, -7.5D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.203652D-02 + MO Center= -5.3D-02, -1.9D+00, -6.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.707296 5 Li s 131 -26.789275 7 Li s - 75 -6.115910 5 Li py 133 6.114316 7 Li py - 17 4.377272 1 Li pz 15 -4.303452 1 Li px - 105 4.267637 6 Li pz 103 -4.211670 6 Li px - 69 2.806271 5 Li s 127 -2.807928 7 Li s + 73 27.895455 5 Li s 131 -27.964105 7 Li s + 75 -6.272025 5 Li py 133 6.267581 7 Li py + 17 4.444681 1 Li pz 15 -4.363472 1 Li px + 105 4.371129 6 Li pz 103 -4.302283 6 Li px + 69 2.801951 5 Li s 127 -2.803510 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.707340D-02 - MO Center= 7.2D-03, -3.8D-01, 5.2D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.682676D-02 + MO Center= 1.6D-03, -3.6D-01, 1.4D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.148745 6 Li pz 103 -5.056918 6 Li px - 17 -4.953172 1 Li pz 15 4.890968 1 Li px - 132 -3.774806 7 Li px 76 3.710113 5 Li pz - 74 3.605364 5 Li px 134 -3.541068 7 Li pz - 13 1.004017 1 Li pz 101 -1.005474 6 Li pz + 105 5.143088 6 Li pz 103 -5.065845 6 Li px + 17 -5.038095 1 Li pz 15 4.953521 1 Li px + 132 -3.719220 7 Li px 74 3.643588 5 Li px + 76 3.660899 5 Li pz 134 -3.583710 7 Li pz + 101 -1.003474 6 Li pz 13 0.996330 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.474049D-02 - MO Center= -1.4D-02, -1.0D+00, -2.0D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.457550D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.093568 1 Li s 102 -21.690265 6 Li s - 103 5.728114 6 Li px 105 5.648448 6 Li pz - 15 5.565971 1 Li px 17 5.451049 1 Li pz - 16 -5.249800 1 Li py 104 4.932651 6 Li py - 132 -2.297381 7 Li px 76 -2.284659 5 Li pz + 14 23.351841 1 Li s 102 -23.159452 6 Li s + 103 5.902766 6 Li px 105 5.839421 6 Li pz + 15 5.733364 1 Li px 17 5.617685 1 Li pz + 16 -5.284494 1 Li py 104 4.884720 6 Li py + 132 -2.293115 7 Li px 74 -2.264537 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.301898D-02 - MO Center= 3.9D-02, 1.5D+00, 4.0D-02, r^2= 7.9D+01 + Vector 36 Occ=0.000000D+00 E=-1.348156D-02 + MO Center= 2.1D-02, 9.7D-01, 2.0D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 47.755114 5 Li s 131 -47.656226 7 Li s - 134 7.659161 7 Li pz 74 -7.528765 5 Li px - 76 7.398498 5 Li pz 132 -7.297322 7 Li px - 75 -5.339448 5 Li py 133 5.248192 7 Li py - 17 2.681049 1 Li pz 105 2.645459 6 Li pz + 73 44.237963 5 Li s 131 -44.232399 7 Li s + 134 7.360605 7 Li pz 74 -7.222075 5 Li px + 76 7.152194 5 Li pz 132 -7.053081 7 Li px + 75 -4.554821 5 Li py 133 4.479490 7 Li py + 69 2.297112 5 Li s 127 -2.303206 7 Li s - Vector 37 Occ=0.000000D+00 E=-1.169747D-02 - MO Center= 1.6D-02, 1.0D+00, 2.9D-02, r^2= 4.0D+01 + Vector 37 Occ=0.000000D+00 E=-1.161402D-02 + MO Center= 3.3D-02, 1.6D+00, 3.3D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.522424 5 Li s 131 -10.419730 7 Li s - 69 -7.497028 5 Li s 127 7.507635 7 Li s - 33 -3.724111 2 H s 53 3.701649 4 H s - 75 -3.344632 5 Li py 133 3.324589 7 Li py - 71 2.634062 5 Li py 129 -2.620873 7 Li py + 73 17.375221 5 Li s 131 -17.248389 7 Li s + 69 -7.236071 5 Li s 127 7.229973 7 Li s + 75 -4.107328 5 Li py 133 4.069005 7 Li py + 33 -3.870518 2 H s 53 3.863803 4 H s + 71 2.584945 5 Li py 129 -2.568788 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.022325D-02 - MO Center= -6.7D-02, -2.0D+00, -8.0D-02, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.061992D-02 + MO Center= -4.8D-02, -1.6D+00, -5.7D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.103257 1 Li s 131 -27.568364 7 Li s - 73 -27.341960 5 Li s 102 26.799722 6 Li s - 104 5.414750 6 Li py 16 5.223253 1 Li py - 33 4.143724 2 H s 53 4.163116 4 H s - 75 3.878399 5 Li py 133 3.886087 7 Li py + 14 32.030157 1 Li s 73 -31.252164 5 Li s + 131 -31.263333 7 Li s 102 30.533758 6 Li s + 104 6.021183 6 Li py 16 5.841175 1 Li py + 75 4.614028 5 Li py 133 4.585691 7 Li py + 33 4.169946 2 H s 53 4.180830 4 H s - Vector 39 Occ=0.000000D+00 E=-8.999344D-03 - MO Center= 6.0D-02, 2.7D+00, 7.7D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-9.011642D-03 + MO Center= 4.5D-02, 2.5D+00, 7.1D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.658493 1 Li s 73 -22.361388 5 Li s - 131 -22.403093 7 Li s 102 21.333575 6 Li s - 69 5.202066 5 Li s 127 5.190121 7 Li s - 98 -4.374852 6 Li s 10 -4.139331 1 Li s - 75 4.154609 5 Li py 133 4.126077 7 Li py + 14 16.645371 1 Li s 131 -15.983161 7 Li s + 73 -15.894748 5 Li s 102 15.453630 6 Li s + 69 5.397985 5 Li s 127 5.413125 7 Li s + 98 -3.536217 6 Li s 10 -3.415588 1 Li s + 75 3.220323 5 Li py 133 3.207672 7 Li py - Vector 40 Occ=0.000000D+00 E= 1.298922D-04 - MO Center= 2.1D-02, -7.1D-01, 1.7D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 4.325648D-04 + MO Center= 5.7D-03, -7.1D-01, 2.2D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.315803 1 Li s 102 -102.608245 6 Li s - 15 12.788385 1 Li px 17 12.619218 1 Li pz - 103 12.512038 6 Li px 105 12.266221 6 Li pz - 10 10.140858 1 Li s 98 -9.504749 6 Li s - 104 -8.262794 6 Li py 16 7.285914 1 Li py + 14 103.709594 1 Li s 102 -103.977624 6 Li s + 15 12.891127 1 Li px 17 12.724143 1 Li pz + 103 12.624333 6 Li px 105 12.382872 6 Li pz + 10 10.275226 1 Li s 98 -9.944543 6 Li s + 104 -8.359599 6 Li py 16 7.336707 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.217500D-03 - MO Center= -6.9D-02, -1.7D+00, -7.6D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.407724D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.922296 6 Li s 73 -13.536855 5 Li s - 131 -13.559952 7 Li s 14 9.396592 1 Li s - 98 6.979046 6 Li s 69 -6.458241 5 Li s - 127 -6.455133 7 Li s 10 5.995600 1 Li s - 100 3.491796 6 Li py 12 3.316365 1 Li py + 102 15.504952 6 Li s 73 -13.294637 5 Li s + 131 -13.293424 7 Li s 14 11.309058 1 Li s + 98 6.614893 6 Li s 69 -6.400130 5 Li s + 127 -6.400371 7 Li s 10 6.118883 1 Li s + 100 3.431673 6 Li py 12 3.321157 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.119038D-02 - MO Center= 3.6D-03, 1.2D-01, 4.7D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.134430D-02 + MO Center= 3.0D-03, 1.0D-01, 3.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.930407 7 Li px 72 0.918117 5 Li pz - 70 0.894430 5 Li px 130 -0.882522 7 Li pz - 132 0.709697 7 Li px 76 -0.698664 5 Li pz - 74 -0.693707 5 Li px 134 0.680614 7 Li pz - 13 0.656516 1 Li pz 101 -0.655802 6 Li pz + 128 -0.917615 7 Li px 72 0.902269 5 Li pz + 70 0.896511 5 Li px 130 -0.880725 7 Li pz + 132 0.700294 7 Li px 74 -0.686195 5 Li px + 76 -0.689210 5 Li pz 134 0.675891 7 Li pz + 13 0.665606 1 Li pz 101 -0.665814 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.281458D-02 - MO Center= 1.7D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.285985D-02 + MO Center= 2.1D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.725249 5 Li s 131 -21.691742 7 Li s - 127 4.330092 7 Li s 69 -4.307253 5 Li s - 76 3.880817 5 Li pz 134 3.893174 7 Li pz - 74 -3.842130 5 Li px 132 -3.830039 7 Li px - 33 -3.150431 2 H s 53 3.145304 4 H s + 73 21.108239 5 Li s 131 -21.101570 7 Li s + 69 -4.430542 5 Li s 127 4.432906 7 Li s + 76 3.806888 5 Li pz 134 3.819228 7 Li pz + 74 -3.764445 5 Li px 132 -3.753795 7 Li px + 33 -3.178200 2 H s 53 3.178966 4 H s - Vector 44 Occ=0.000000D+00 E= 2.406309D-02 - MO Center= 2.8D-03, -9.1D-01, -1.5D-03, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.399523D-02 + MO Center= -1.5D-02, -9.3D-01, -2.0D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.460246 1 Li s 102 -55.587014 6 Li s - 98 -15.365878 6 Li s 10 15.287473 1 Li s - 15 5.901245 1 Li px 17 5.828419 1 Li pz - 103 5.768247 6 Li px 105 5.654547 6 Li pz - 11 5.026336 1 Li px 99 4.985841 6 Li px + 14 55.738670 1 Li s 102 -55.655548 6 Li s + 10 15.462811 1 Li s 98 -15.463130 6 Li s + 15 5.907530 1 Li px 17 5.836393 1 Li pz + 103 5.761558 6 Li px 105 5.650693 6 Li pz + 11 5.065434 1 Li px 13 4.997191 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.681044D-02 - MO Center= -1.4D-03, 3.5D-01, -2.4D-03, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.652875D-02 + MO Center= 8.8D-03, 3.3D-01, 8.8D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 24.221987 1 Li s 102 24.270495 6 Li s - 73 -23.890654 5 Li s 131 -23.934868 7 Li s - 69 -9.459115 5 Li s 127 -9.445880 7 Li s - 10 5.581512 1 Li s 98 5.542348 6 Li s - 104 4.251394 6 Li py 16 4.114899 1 Li py + 102 23.729009 6 Li s 14 23.420015 1 Li s + 73 -23.218694 5 Li s 131 -23.223634 7 Li s + 69 -9.477414 5 Li s 127 -9.473475 7 Li s + 98 5.664692 6 Li s 10 5.594665 1 Li s + 104 4.163974 6 Li py 16 4.018175 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.817339D-02 - MO Center= -1.2D-03, 3.7D-01, 2.0D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.793177D-02 + MO Center= 1.4D-02, 4.5D-01, 5.5D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.799152 5 Li s 127 4.780124 7 Li s - 102 -4.130534 6 Li s 14 -3.584471 1 Li s - 73 3.107964 5 Li s 131 2.923462 7 Li s - 98 -2.730450 6 Li s 43 2.695219 3 H s - 150 2.592506 8 H s 10 -2.481512 1 Li s + 69 4.202356 5 Li s 127 4.208519 7 Li s + 43 2.927065 3 H s 150 2.838446 8 H s + 102 -2.758552 6 Li s 98 -2.709738 6 Li s + 14 -2.566149 1 Li s 10 -2.540317 1 Li s + 71 -2.420077 5 Li py 129 -2.426090 7 Li py - Vector 47 Occ=0.000000D+00 E= 3.948102D-02 - MO Center= 1.8D-02, 3.6D-01, 1.1D-03, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.922596D-02 + MO Center= 2.1D-03, 3.6D-01, 1.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.099815 5 Li s 131 -28.114217 7 Li s - 33 -5.073712 2 H s 53 5.083838 4 H s - 75 -4.054243 5 Li py 133 4.019584 7 Li py - 127 -3.813854 7 Li s 69 3.790520 5 Li s - 134 3.210228 7 Li pz 74 -3.137577 5 Li px + 73 27.598311 5 Li s 131 -27.614992 7 Li s + 33 -5.112688 2 H s 53 5.113270 4 H s + 75 -3.992778 5 Li py 133 3.966622 7 Li py + 69 3.540802 5 Li s 127 -3.534521 7 Li s + 134 3.160155 7 Li pz 74 -3.091687 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.099205D-02 - MO Center= 2.6D-02, 6.0D-01, 2.7D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.088282D-02 + MO Center= 1.8D-02, 4.6D-01, 2.2D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.781267 5 Li s 127 8.779736 7 Li s - 102 -8.560987 6 Li s 14 -7.649572 1 Li s - 131 6.907196 7 Li s 73 6.860514 5 Li s - 43 -4.013673 3 H s 150 -3.983893 8 H s - 104 -1.968846 6 Li py 33 -1.823392 2 H s + 102 9.079876 6 Li s 69 -9.000466 5 Li s + 127 -9.000555 7 Li s 14 8.528456 1 Li s + 73 -7.542574 5 Li s 131 -7.519875 7 Li s + 43 3.820631 3 H s 150 3.794499 8 H s + 33 2.105154 2 H s 53 2.101544 4 H s - Vector 49 Occ=0.000000D+00 E= 5.036144D-02 - MO Center= -2.4D-02, -1.2D-01, -2.4D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.051951D-02 + MO Center= -1.8D-02, -1.0D-01, -1.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 16.632864 1 Li s 14 -16.666630 1 Li s - 98 -16.646963 6 Li s 102 15.908988 6 Li s - 43 -4.522686 3 H s 150 4.496496 8 H s - 100 -4.202707 6 Li py 12 3.952591 1 Li py - 16 -3.206002 1 Li py 104 3.135717 6 Li py + 10 17.113579 1 Li s 14 -17.146193 1 Li s + 98 -17.085447 6 Li s 102 16.600691 6 Li s + 43 -4.384479 3 H s 150 4.342867 8 H s + 100 -4.219190 6 Li py 12 3.975853 1 Li py + 16 -3.206163 1 Li py 104 3.188543 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.013234D-02 - MO Center= -1.6D-01, -4.7D-01, -1.5D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.022222D-02 + MO Center= -9.3D-02, -4.7D-01, -9.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.577215 1 Li pz 15 -2.533834 1 Li px - 13 -2.449556 1 Li pz 11 2.407377 1 Li px - 105 -2.345841 6 Li pz 103 2.312807 6 Li px - 101 2.136390 6 Li pz 99 -2.110427 6 Li px - 74 -1.834607 5 Li px 134 1.806927 7 Li pz + 17 2.546696 1 Li pz 15 -2.511711 1 Li px + 105 -2.413297 6 Li pz 13 -2.394133 1 Li pz + 11 2.360144 1 Li px 103 2.370302 6 Li px + 101 2.212364 6 Li pz 99 -2.172084 6 Li px + 74 -1.815694 5 Li px 134 1.786853 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.225358D-02 - MO Center= 1.1D-01, -1.7D+00, 9.7D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.206791D-02 + MO Center= 5.2D-02, -1.8D+00, 4.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.342101 5 Li s 131 -13.332388 7 Li s - 69 -7.938406 5 Li s 127 7.927575 7 Li s - 33 4.280065 2 H s 53 -4.276589 4 H s - 101 -2.548378 6 Li pz 99 2.477004 6 Li px - 75 -2.426665 5 Li py 133 2.414456 7 Li py + 73 12.438182 5 Li s 131 -12.434217 7 Li s + 69 -7.746436 5 Li s 127 7.742968 7 Li s + 33 4.300593 2 H s 53 -4.301489 4 H s + 101 -2.502987 6 Li pz 99 2.470502 6 Li px + 75 -2.357711 5 Li py 133 2.348567 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.263892D-02 - MO Center= 1.3D-03, -1.3D+00, -8.3D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.269222D-02 + MO Center= -8.4D-03, -1.3D+00, -1.2D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.219615 6 Li s 14 31.206644 1 Li s - 98 15.159020 6 Li s 10 -14.765502 1 Li s - 150 5.273380 8 H s 43 -5.152248 3 H s - 103 4.255333 6 Li px 15 4.186224 1 Li px - 105 4.164460 6 Li pz 17 4.096152 1 Li pz + 102 -32.776271 6 Li s 14 31.960195 1 Li s + 98 14.965639 6 Li s 10 -14.604575 1 Li s + 150 5.270990 8 H s 43 -5.154959 3 H s + 103 4.347957 6 Li px 15 4.289389 1 Li px + 105 4.276334 6 Li pz 17 4.233660 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.902108D-02 - MO Center= -2.2D-02, -1.2D+00, -2.7D-02, r^2= 2.2D+01 + Vector 53 Occ=0.000000D+00 E= 6.858043D-02 + MO Center= -2.2D-02, -1.1D+00, -2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.954392 6 Li s 73 -13.107405 5 Li s - 131 -13.101764 7 Li s 14 12.594844 1 Li s - 69 10.031043 5 Li s 127 10.030232 7 Li s - 33 -6.803256 2 H s 53 -6.807051 4 H s - 98 -6.236778 6 Li s 10 -5.789128 1 Li s + 102 -8.285455 6 Li s 33 8.229520 2 H s + 53 8.233248 4 H s 73 7.721142 5 Li s + 131 7.713810 7 Li s 14 -7.465792 1 Li s + 69 -5.722773 5 Li s 127 -5.723605 7 Li s + 98 1.964411 6 Li s 71 1.905973 5 Li py - Vector 54 Occ=0.000000D+00 E= 7.022543D-02 - MO Center= -9.7D-03, -4.6D-01, -1.2D-02, r^2= 2.9D+01 + Vector 54 Occ=0.000000D+00 E= 6.977775D-02 + MO Center= -7.9D-03, -4.8D-01, -1.0D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.506234 1 Li s 73 -20.026234 5 Li s - 131 -20.028617 7 Li s 102 17.649024 6 Li s - 10 -16.800323 1 Li s 69 16.241325 5 Li s - 98 -16.165985 6 Li s 127 16.235606 7 Li s - 33 6.850635 2 H s 53 6.853639 4 H s + 14 23.961002 1 Li s 73 -22.386518 5 Li s + 131 -22.386414 7 Li s 102 20.983830 6 Li s + 69 18.032921 5 Li s 127 18.035056 7 Li s + 10 -17.530178 1 Li s 98 -17.094356 6 Li s + 43 -6.768686 3 H s 150 -6.683181 8 H s - Vector 55 Occ=0.000000D+00 E= 7.226274D-02 - MO Center= -7.1D-03, 3.4D-01, -5.5D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.223048D-02 + MO Center= -4.9D-03, 3.9D-01, -2.7D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -29.080679 6 Li s 14 27.252740 1 Li s - 43 7.436213 3 H s 150 -6.533094 8 H s - 103 4.541913 6 Li px 105 4.460387 6 Li pz - 15 4.393588 1 Li px 17 4.318388 1 Li pz - 98 4.270500 6 Li s 10 -2.033986 1 Li s + 102 -29.200037 6 Li s 14 27.974696 1 Li s + 43 7.398952 3 H s 150 -6.839003 8 H s + 103 4.538214 6 Li px 105 4.471588 6 Li pz + 15 4.446161 1 Li px 17 4.379162 1 Li pz + 98 3.834946 6 Li s 10 -2.431785 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.382071D-02 - MO Center= -4.9D-03, -4.6D-01, -8.3D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.298975D-02 + MO Center= -8.1D-03, -4.0D-01, -1.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.979254 5 Li s 131 -15.982191 7 Li s - 134 2.841793 7 Li pz 74 -2.797610 5 Li px - 76 2.794636 5 Li pz 132 -2.758213 7 Li px - 33 1.620874 2 H s 53 -1.627401 4 H s - 97 -1.438625 6 Li pz 9 -1.422281 1 Li pz + 73 15.928686 5 Li s 131 -15.928640 7 Li s + 134 2.818059 7 Li pz 76 2.781318 5 Li pz + 74 -2.765721 5 Li px 132 -2.737598 7 Li px + 33 1.782476 2 H s 53 -1.787362 4 H s + 9 -1.427212 1 Li pz 97 -1.429534 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.469211D-02 - MO Center= 5.5D-03, 8.3D-01, 1.2D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.546500D-02 + MO Center= 9.5D-03, 8.5D-01, 1.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.678943 5 Li s 131 -15.670787 7 Li s - 69 -7.408100 5 Li s 127 7.412381 7 Li s - 33 -5.702819 2 H s 53 5.694334 4 H s - 71 2.691769 5 Li py 129 -2.678174 7 Li py - 75 -2.464697 5 Li py 133 2.440760 7 Li py + 73 15.212795 5 Li s 131 -15.215081 7 Li s + 69 -7.444840 5 Li s 127 7.457054 7 Li s + 33 -5.688554 2 H s 53 5.690691 4 H s + 71 2.729160 5 Li py 129 -2.717047 7 Li py + 75 -2.437895 5 Li py 133 2.416432 7 Li py - Vector 58 Occ=0.000000D+00 E= 1.001229D-01 - MO Center= 9.2D-03, -3.7D-01, 5.7D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.978371D-02 + MO Center= 6.1D-03, -2.9D-01, 4.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.470933 1 Li s 102 10.968427 6 Li s - 73 -10.824528 5 Li s 131 -10.842787 7 Li s - 69 -10.001280 5 Li s 127 -9.987812 7 Li s - 33 5.678172 2 H s 53 5.684218 4 H s - 43 4.370915 3 H s 150 4.241307 8 H s + 14 10.840907 1 Li s 102 10.520656 6 Li s + 73 -10.295401 5 Li s 131 -10.292796 7 Li s + 69 -10.036289 5 Li s 127 -10.034566 7 Li s + 33 5.753158 2 H s 53 5.753085 4 H s + 43 4.317381 3 H s 150 4.208231 8 H s - Vector 59 Occ=0.000000D+00 E= 1.103057D-01 - MO Center= -1.7D-02, -4.8D-01, -1.9D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.108254D-01 + MO Center= -1.4D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.474399 6 Li s 14 47.110345 1 Li s - 10 11.720667 1 Li s 98 -11.628604 6 Li s - 15 5.372469 1 Li px 17 5.305330 1 Li pz - 103 5.276990 6 Li px 105 5.169199 6 Li pz - 104 -4.284019 6 Li py 11 4.005551 1 Li px + 14 47.706836 1 Li s 102 -47.901633 6 Li s + 10 11.988813 1 Li s 98 -11.935956 6 Li s + 15 5.420147 1 Li px 17 5.353980 1 Li pz + 103 5.302336 6 Li px 105 5.197132 6 Li pz + 104 -4.300846 6 Li py 11 4.075120 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.239271D-01 - MO Center= 1.6D-03, -2.5D-02, 8.1D-04, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.228273D-01 + MO Center= -2.1D-04, -3.3D-02, 3.1D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.408280 6 Li s 73 -3.834356 5 Li s - 131 -3.836184 7 Li s 69 -3.809953 5 Li s - 127 -3.804406 7 Li s 98 3.499548 6 Li s - 14 3.467264 1 Li s 10 3.269431 1 Li s - 65 2.269795 5 Li s 123 2.267839 7 Li s + 102 4.614939 6 Li s 73 -4.223591 5 Li s + 131 -4.220365 7 Li s 14 4.060748 1 Li s + 69 -3.893483 5 Li s 127 -3.897417 7 Li s + 98 3.207440 6 Li s 10 3.068072 1 Li s + 65 2.238293 5 Li s 123 2.239127 7 Li s - Vector 61 Occ=0.000000D+00 E= 1.642444D-01 - MO Center= -3.3D-03, -5.3D-01, -5.7D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.645242D-01 + MO Center= -6.1D-03, -5.6D-01, -8.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.844110 6 Li s 73 -8.041518 5 Li s - 131 -8.044142 7 Li s 14 7.771130 1 Li s - 69 -5.678655 5 Li s 127 -5.675322 7 Li s - 98 4.574276 6 Li s 10 4.280352 1 Li s - 100 2.493995 6 Li py 12 2.368706 1 Li py + 102 8.636018 6 Li s 14 8.179295 1 Li s + 73 -8.131746 5 Li s 131 -8.138043 7 Li s + 69 -5.676777 5 Li s 127 -5.675853 7 Li s + 98 4.458390 6 Li s 10 4.302508 1 Li s + 100 2.492520 6 Li py 12 2.385185 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.707293D-01 - MO Center= 7.0D-03, 4.4D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.703313D-01 + MO Center= 8.0D-03, 4.5D-01, 9.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.799508 5 Li dxy 145 -0.792365 7 Li dyz - 142 -0.768656 7 Li dxy 87 0.751176 5 Li dyz - 88 0.444525 5 Li dzz 141 -0.441161 7 Li dxx - 83 -0.408596 5 Li dxx 146 0.405267 7 Li dzz - 116 0.282946 6 Li dyz 28 -0.276056 1 Li dyz + 84 0.796478 5 Li dxy 145 -0.787865 7 Li dyz + 142 -0.766405 7 Li dxy 87 0.749045 5 Li dyz + 88 0.445315 5 Li dzz 141 -0.441849 7 Li dxx + 83 -0.410015 5 Li dxx 146 0.406367 7 Li dzz + 116 0.282752 6 Li dyz 113 -0.277464 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.866624D-01 - MO Center= -2.2D-02, -7.2D-01, -2.5D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.868886D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.161858 1 Li s 102 -4.161880 6 Li s - 98 2.675399 6 Li s 10 -2.470739 1 Li s - 42 2.279979 3 H s 149 -2.267152 8 H s - 150 -1.792186 8 H s 43 1.765033 3 H s - 27 -0.836119 1 Li dyy 115 0.824351 6 Li dyy + 14 4.425331 1 Li s 102 -4.438114 6 Li s + 98 2.685408 6 Li s 10 -2.529432 1 Li s + 42 2.288608 3 H s 149 -2.273557 8 H s + 150 -1.770443 8 H s 43 1.756044 3 H s + 27 -0.842802 1 Li dyy 115 0.829753 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.951911D-01 - MO Center= -2.2D-02, -3.0D-01, -2.3D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.947849D-01 + MO Center= -8.6D-03, -3.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.646587 6 Li pz 95 0.635578 6 Li px - 9 0.586431 1 Li pz 28 -0.583487 1 Li dyz - 7 -0.574221 1 Li px 25 0.571096 1 Li dxy - 116 0.539277 6 Li dyz 88 -0.534533 5 Li dzz - 113 -0.534670 6 Li dxy 141 0.536323 7 Li dxx + 97 0.632579 6 Li pz 95 -0.622633 6 Li px + 9 -0.618501 1 Li pz 7 0.609769 1 Li px + 28 0.579218 1 Li dyz 25 -0.566411 1 Li dxy + 116 -0.542593 6 Li dyz 113 0.537606 6 Li dxy + 83 -0.521318 5 Li dxx 146 0.522262 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.960679D-01 - MO Center= 1.8D-02, 3.3D-01, 2.1D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.963230D-01 + MO Center= 6.8D-03, 3.2D-01, 7.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.518518 5 Li s 131 3.516086 7 Li s - 33 3.448127 2 H s 53 -3.447417 4 H s - 127 -1.078745 7 Li s 69 1.072775 5 Li s - 32 0.953088 2 H s 52 -0.954767 4 H s - 65 0.910799 5 Li s 123 -0.910845 7 Li s + 33 3.451558 2 H s 53 -3.455893 4 H s + 73 -3.455090 5 Li s 131 3.458513 7 Li s + 69 1.081700 5 Li s 127 -1.079769 7 Li s + 32 0.921612 2 H s 52 -0.922398 4 H s + 65 0.912258 5 Li s 123 -0.911367 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.243603D-01 - MO Center= -8.4D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.232420D-01 + MO Center= -8.2D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.043817 5 Li s 131 -7.044299 7 Li s - 33 -5.267181 2 H s 53 5.271591 4 H s - 69 -1.963366 5 Li s 127 1.968764 7 Li s - 32 -1.929534 2 H s 52 1.934873 4 H s - 65 -1.652543 5 Li s 123 1.651257 7 Li s + 73 7.066084 5 Li s 131 -7.071472 7 Li s + 33 -5.346363 2 H s 53 5.357029 4 H s + 69 -2.053557 5 Li s 127 2.058275 7 Li s + 52 1.941384 4 H s 32 -1.931499 2 H s + 65 -1.694347 5 Li s 123 1.692285 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.289717D-01 - MO Center= 1.3D-02, -4.2D-01, 1.1D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.297148D-01 + MO Center= 1.2D-02, -4.2D-01, 9.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.941903 6 Li s 10 6.781497 1 Li s - 32 -5.684427 2 H s 52 -5.683694 4 H s - 69 -5.320368 5 Li s 127 -5.318190 7 Li s - 33 -3.342883 2 H s 53 -3.337554 4 H s - 6 2.328915 1 Li s 42 2.270298 3 H s + 98 7.048841 6 Li s 10 6.995129 1 Li s + 32 -5.677849 2 H s 52 -5.676070 4 H s + 69 -5.570016 5 Li s 127 -5.563645 7 Li s + 33 -3.286090 2 H s 53 -3.284150 4 H s + 125 -2.438042 7 Li py 67 -2.421496 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.499906D-01 - MO Center= -3.6D-02, -2.2D-01, -3.6D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.490426D-01 + MO Center= -3.4D-02, -2.5D-01, -3.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.484315 1 Li s 73 -7.691508 5 Li s - 131 -7.685887 7 Li s 102 7.070798 6 Li s - 65 2.518253 5 Li s 123 2.515267 7 Li s - 96 -2.041624 6 Li py 8 -2.011956 1 Li py - 126 -2.005191 7 Li pz 66 -1.965737 5 Li px + 14 8.264680 1 Li s 73 -7.488187 5 Li s + 131 -7.489071 7 Li s 102 6.897174 6 Li s + 65 2.494075 5 Li s 123 2.495429 7 Li s + 126 -2.139158 7 Li pz 66 -2.098058 5 Li px + 96 -2.070496 6 Li py 8 -2.049728 1 Li py - Vector 69 Occ=0.000000D+00 E= 2.524898D-01 - MO Center= 1.6D-02, -8.9D-01, 1.1D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.518002D-01 + MO Center= 1.2D-02, -8.9D-01, 7.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.392803 6 Li s 14 29.782727 1 Li s - 94 7.344514 6 Li s 6 -7.205205 1 Li s - 95 -5.729320 6 Li px 7 -5.692142 1 Li px - 9 -5.610004 1 Li pz 97 -5.629747 6 Li pz - 15 3.265130 1 Li px 17 3.223598 1 Li pz + 102 -30.676144 6 Li s 14 30.246635 1 Li s + 94 7.518193 6 Li s 6 -7.411901 1 Li s + 7 -5.798266 1 Li px 95 -5.811408 6 Li px + 9 -5.713301 1 Li pz 97 -5.708182 6 Li pz + 15 3.299949 1 Li px 17 3.258470 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.570041D-01 - MO Center= -1.5D-03, 2.4D-01, -6.9D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.562664D-01 + MO Center= -1.3D-03, 2.5D-01, 6.0D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.316984 5 Li s 127 7.312867 7 Li s - 10 -3.193193 1 Li s 65 2.997495 5 Li s - 123 2.995438 7 Li s 14 2.971670 1 Li s - 98 -2.973617 6 Li s 43 -2.875185 3 H s - 73 -2.882956 5 Li s 131 -2.879157 7 Li s + 69 7.178576 5 Li s 127 7.181101 7 Li s + 10 -3.024730 1 Li s 65 2.960984 5 Li s + 123 2.961133 7 Li s 98 -2.871724 6 Li s + 43 -2.823372 3 H s 150 -2.734149 8 H s + 73 -2.660492 5 Li s 131 -2.659048 7 Li s - Vector 71 Occ=0.000000D+00 E= 2.672628D-01 - MO Center= -1.5D-02, -6.1D-01, -1.7D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.681783D-01 + MO Center= -2.7D-02, -5.4D-01, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.038507 6 Li dxx 117 -1.039892 6 Li dzz - 24 0.997442 1 Li dxx 29 -0.995974 1 Li dzz - 73 -0.660675 5 Li s 131 0.663595 7 Li s - 128 0.643703 7 Li px 72 -0.635751 5 Li pz - 127 0.519062 7 Li s 69 -0.498853 5 Li s + 73 1.468110 5 Li s 131 -1.474216 7 Li s + 69 1.096871 5 Li s 127 -1.090383 7 Li s + 112 -1.027258 6 Li dxx 117 1.028117 6 Li dzz + 24 -0.970446 1 Li dxx 29 0.967999 1 Li dzz + 72 0.872752 5 Li pz 128 -0.871834 7 Li px - Vector 72 Occ=0.000000D+00 E= 2.697821D-01 - MO Center= 2.3D-02, 8.0D-01, 2.7D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.687674D-01 + MO Center= 3.2D-02, 7.1D-01, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.894672 5 Li s 131 -5.887276 7 Li s - 69 4.327124 5 Li s 127 -4.329732 7 Li s - 33 -2.446881 2 H s 53 2.448386 4 H s - 130 1.817609 7 Li pz 70 -1.789522 5 Li px - 72 1.710445 5 Li pz 128 -1.684418 7 Li px + 73 5.542674 5 Li s 131 -5.550146 7 Li s + 69 4.087295 5 Li s 127 -4.088368 7 Li s + 33 -2.436180 2 H s 53 2.435954 4 H s + 130 1.811393 7 Li pz 70 -1.784065 5 Li px + 72 1.577166 5 Li pz 128 -1.549558 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.914949D-01 - MO Center= -9.0D-02, 4.3D-01, -8.7D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.912795D-01 + MO Center= -6.1D-02, 5.3D-01, -5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.506448 1 Li s 73 -5.952855 5 Li s - 131 -5.941532 7 Li s 102 -4.972082 6 Li s - 65 3.824291 5 Li s 123 3.822634 7 Li s - 6 -3.694611 1 Li s 8 -3.509324 1 Li py - 126 -3.281488 7 Li pz 66 -3.233431 5 Li px + 14 11.811194 1 Li s 73 -6.479238 5 Li s + 131 -6.476882 7 Li s 65 4.162929 5 Li s + 123 4.162182 7 Li s 8 -3.582514 1 Li py + 126 -3.427210 7 Li pz 66 -3.369291 5 Li px + 42 -3.238064 3 H s 96 -3.219785 6 Li py - Vector 74 Occ=0.000000D+00 E= 2.924686D-01 - MO Center= 7.8D-02, -4.8D-02, 7.7D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.925182D-01 + MO Center= 6.3D-02, -9.2D-02, 6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.589111 6 Li s 14 -18.646902 1 Li s - 94 -5.083056 6 Li s 98 -4.712297 6 Li s - 10 4.519640 1 Li s 95 4.295830 6 Li px - 97 4.215349 6 Li pz 6 3.451392 1 Li s - 7 3.202919 1 Li px 9 3.148866 1 Li pz + 102 24.058410 6 Li s 14 -20.780720 1 Li s + 94 -4.968035 6 Li s 95 4.195612 6 Li px + 97 4.118607 6 Li pz 98 -4.123498 6 Li s + 6 4.030589 1 Li s 10 3.888611 1 Li s + 7 3.592575 1 Li px 9 3.535694 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.979673D-01 - MO Center= -1.3D-03, -2.2D-02, -1.6D-03, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.979303D-01 + MO Center= -9.8D-03, -1.0D-01, -9.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.946344 1 Li s 98 -6.908969 6 Li s - 14 -6.110148 1 Li s 102 5.556259 6 Li s - 149 3.500013 8 H s 42 -3.147491 3 H s - 11 1.412837 1 Li px 13 1.394278 1 Li pz - 99 1.394256 6 Li px 101 1.366606 6 Li pz + 14 8.867281 1 Li s 102 -8.581311 6 Li s + 10 -7.534931 1 Li s 98 7.538058 6 Li s + 149 -3.353689 8 H s 42 3.122157 3 H s + 6 -1.612459 1 Li s 7 -1.553295 1 Li px + 9 -1.532855 1 Li pz 95 -1.468521 6 Li px - Vector 76 Occ=0.000000D+00 E= 3.143837D-01 - MO Center= 2.1D-02, 1.3D-01, 2.1D-02, r^2= 9.6D+00 + Vector 76 Occ=0.000000D+00 E= 3.143693D-01 + MO Center= 1.8D-02, 1.5D-01, 1.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.911180 6 Li s 14 4.883875 1 Li s - 73 -4.835249 5 Li s 131 -4.820648 7 Li s - 69 4.673484 5 Li s 127 4.666402 7 Li s - 43 -3.778707 3 H s 150 -3.677222 8 H s - 10 -3.502339 1 Li s 98 -3.142888 6 Li s + 69 4.663188 5 Li s 127 4.667540 7 Li s + 14 4.579648 1 Li s 102 4.559077 6 Li s + 73 -4.495778 5 Li s 131 -4.499692 7 Li s + 43 -3.816991 3 H s 150 -3.704633 8 H s + 10 -3.526841 1 Li s 98 -3.134510 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.263018D-01 - MO Center= -4.8D-03, -5.0D-01, -5.7D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.273425D-01 + MO Center= -8.3D-03, -5.4D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.292769 5 Li s 131 -10.287340 7 Li s - 32 3.331464 2 H s 52 -3.331290 4 H s - 97 -3.106134 6 Li pz 95 3.061286 6 Li px - 9 -3.040016 1 Li pz 7 2.996834 1 Li px - 68 -2.199933 5 Li pz 126 -2.208872 7 Li pz + 73 9.778461 5 Li s 131 -9.776469 7 Li s + 32 3.288133 2 H s 52 -3.288007 4 H s + 97 -3.014979 6 Li pz 9 -2.988204 1 Li pz + 95 2.965577 6 Li px 7 2.939359 1 Li px + 126 -2.130231 7 Li pz 66 2.089572 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.390779D-01 - MO Center= 3.2D-03, 1.2D+00, 9.8D-03, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.381170D-01 + MO Center= 1.2D-02, 1.2D+00, 1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.286756 5 Li s 131 -9.284115 7 Li s - 32 -5.051954 2 H s 52 5.051073 4 H s - 67 4.152025 5 Li py 125 -4.140724 7 Li py - 65 -3.867925 5 Li s 123 3.867974 7 Li s - 69 -2.459337 5 Li s 127 2.459652 7 Li s + 73 9.219823 5 Li s 131 -9.230130 7 Li s + 32 -5.108946 2 H s 52 5.110137 4 H s + 67 4.213453 5 Li py 125 -4.206011 7 Li py + 65 -3.915636 5 Li s 123 3.916016 7 Li s + 69 -2.368099 5 Li s 127 2.366874 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.568551D-01 - MO Center= -1.3D-01, -5.0D-01, -1.2D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.568650D-01 + MO Center= -6.7D-02, -5.7D-01, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.144724 7 Li s 73 7.044942 5 Li s - 69 -3.724427 5 Li s 127 3.707462 7 Li s - 65 -2.317564 5 Li s 123 2.321075 7 Li s - 68 -1.798390 5 Li pz 124 1.766116 7 Li px - 52 -1.621933 4 H s 126 -1.615604 7 Li pz + 73 7.319097 5 Li s 131 -7.231202 7 Li s + 69 -3.703214 5 Li s 127 3.715203 7 Li s + 65 -2.359684 5 Li s 123 2.358389 7 Li s + 32 1.861962 2 H s 52 -1.839286 4 H s + 68 -1.777974 5 Li pz 124 1.759398 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.584003D-01 - MO Center= -3.7D-03, -2.5D-01, -1.3D-02, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.580973D-01 + MO Center= -1.3D-02, -2.7D-01, -6.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.626376 1 Li s 73 -7.817184 5 Li s - 131 -7.751749 7 Li s 102 7.396399 6 Li s - 33 3.493001 2 H s 53 3.504384 4 H s - 98 -2.925339 6 Li s 32 -2.563008 2 H s - 52 -2.547902 4 H s 67 -2.274009 5 Li py + 14 8.849674 1 Li s 131 -8.035317 7 Li s + 73 -7.973514 5 Li s 102 7.631817 6 Li s + 33 3.514988 2 H s 53 3.504215 4 H s + 98 -2.729270 6 Li s 52 -2.628342 4 H s + 32 -2.614104 2 H s 67 -2.400821 5 Li py - Vector 81 Occ=0.000000D+00 E= 3.602465D-01 - MO Center= 1.1D-01, -5.6D-01, 1.1D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.602976D-01 + MO Center= 5.4D-02, -6.0D-01, 4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.363057 5 Li s 101 -1.329172 6 Li pz - 99 1.300063 6 Li px 9 -1.182857 1 Li pz - 131 -1.186166 7 Li s 7 1.161186 1 Li px - 105 1.140928 6 Li pz 13 1.110849 1 Li pz - 103 -1.090363 6 Li px 11 -1.077134 1 Li px + 101 -1.275984 6 Li pz 99 1.256352 6 Li px + 13 1.166011 1 Li pz 11 -1.154562 1 Li px + 9 -1.074252 1 Li pz 7 1.057486 1 Li px + 103 -1.053004 6 Li px 105 1.053111 6 Li pz + 17 -0.929382 1 Li pz 15 0.911868 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.621299D-01 - MO Center= 3.8D-02, 6.8D-02, 2.9D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.622833D-01 + MO Center= 2.1D-02, 4.1D-02, 2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.837073 6 Li s 14 -13.819752 1 Li s - 10 -4.388995 1 Li s 98 3.821382 6 Li s - 103 -2.315806 6 Li px 105 -2.261459 6 Li pz - 15 -2.113751 1 Li px 17 -2.076572 1 Li pz - 100 1.788995 6 Li py 12 -1.746772 1 Li py + 102 16.337021 6 Li s 14 -14.834164 1 Li s + 10 -4.389975 1 Li s 98 3.957880 6 Li s + 103 -2.355194 6 Li px 105 -2.323276 6 Li pz + 15 -2.217666 1 Li px 17 -2.180185 1 Li pz + 100 1.786276 6 Li py 12 -1.735151 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.676449D-01 - MO Center= -5.2D-03, 6.9D-01, -1.7D-03, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.685097D-01 + MO Center= 2.1D-03, 7.3D-01, 5.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.877687 1 Li s 73 -7.446816 5 Li s - 131 -7.454525 7 Li s 102 6.446946 6 Li s - 42 3.413720 3 H s 149 3.224673 8 H s - 67 -2.352038 5 Li py 125 -2.361667 7 Li py - 98 -2.257254 6 Li s 94 -1.618158 6 Li s + 14 8.362499 1 Li s 73 -7.273808 5 Li s + 131 -7.279475 7 Li s 102 6.591480 6 Li s + 42 3.248099 3 H s 149 3.127362 8 H s + 98 -2.312769 6 Li s 67 -2.201703 5 Li py + 125 -2.207904 7 Li py 10 -1.917319 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.872043D-01 - MO Center= -5.9D-03, -6.5D-01, -9.1D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.871086D-01 + MO Center= -8.9D-03, -6.6D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.938768 6 Li s 14 3.297568 1 Li s - 73 -3.236051 5 Li s 131 -3.241556 7 Li s - 33 -3.064574 2 H s 53 -3.063310 4 H s - 6 -2.478264 1 Li s 94 -2.394386 6 Li s - 10 -1.600178 1 Li s 86 1.384319 5 Li dyy + 102 3.866407 6 Li s 14 3.528749 1 Li s + 73 -3.315854 5 Li s 131 -3.312755 7 Li s + 33 -3.078998 2 H s 53 -3.082574 4 H s + 6 -2.459359 1 Li s 94 -2.389140 6 Li s + 10 -1.484597 1 Li s 86 1.391226 5 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.892179D-01 - MO Center= -3.2D-02, -7.1D-01, -3.5D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.890373D-01 + MO Center= -2.5D-02, -7.0D-01, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -8.335080 6 Li s 10 8.275616 1 Li s - 8 3.312357 1 Li py 96 -3.209923 6 Li py - 149 -2.868484 8 H s 42 2.632475 3 H s - 11 2.440687 1 Li px 13 2.398189 1 Li pz - 99 2.409184 6 Li px 101 2.373898 6 Li pz + 98 -8.462816 6 Li s 10 8.409610 1 Li s + 8 3.385563 1 Li py 96 -3.291063 6 Li py + 149 -2.750905 8 H s 42 2.562278 3 H s + 11 2.457592 1 Li px 99 2.437174 6 Li px + 13 2.414899 1 Li pz 101 2.399240 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.962378D-01 - MO Center= 2.0D-03, 4.4D-01, 6.0D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.956289D-01 + MO Center= 6.2D-03, 4.7D-01, 8.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.819891 5 Li px 126 -1.791786 7 Li pz - 124 -1.735198 7 Li px 68 1.704133 5 Li pz - 116 1.372345 6 Li dyz 113 -1.348020 6 Li dxy - 28 -1.291998 1 Li dyz 97 1.281507 6 Li pz - 25 1.274368 1 Li dxy 95 -1.263365 6 Li px + 66 1.796200 5 Li px 126 -1.769253 7 Li pz + 124 -1.755226 7 Li px 68 1.726108 5 Li pz + 116 1.345571 6 Li dyz 113 -1.323321 6 Li dxy + 28 -1.310368 1 Li dyz 25 1.290109 1 Li dxy + 97 1.249193 6 Li pz 95 -1.227562 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.007564D-01 - MO Center= -6.9D-03, -2.2D-01, -7.9D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.007662D-01 + MO Center= -7.0D-03, -2.2D-01, -6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.333548 2 H s 52 -6.331861 4 H s - 9 -2.335406 1 Li pz 7 2.296689 1 Li px - 97 -2.181098 6 Li pz 95 2.146600 6 Li px - 33 -2.061362 2 H s 53 2.059642 4 H s - 85 -1.205734 5 Li dxz 143 1.200244 7 Li dxz + 32 6.520850 2 H s 52 -6.528129 4 H s + 9 -2.300671 1 Li pz 7 2.266058 1 Li px + 97 -2.232390 6 Li pz 95 2.194152 6 Li px + 33 -1.854039 2 H s 53 1.849574 4 H s + 24 1.207856 1 Li dxx 29 -1.210908 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.131732D-01 - MO Center= 2.3D-02, -6.1D-01, 1.8D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.124053D-01 + MO Center= 1.0D-02, -6.0D-01, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.755685 6 Li s 149 -3.586704 8 H s - 42 3.373458 3 H s 10 -3.068472 1 Li s - 14 -2.099368 1 Li s 150 1.995118 8 H s - 102 1.840165 6 Li s 43 -1.527611 3 H s - 27 1.215992 1 Li dyy 66 1.216275 5 Li px + 98 3.611422 6 Li s 149 -3.486120 8 H s + 42 3.345431 3 H s 10 -3.190368 1 Li s + 14 -2.294579 1 Li s 102 2.105609 6 Li s + 150 1.796406 8 H s 43 -1.519147 3 H s + 27 1.212628 1 Li dyy 66 1.207870 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.176012D-01 - MO Center= -2.0D-02, -4.6D-01, -2.2D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.179806D-01 + MO Center= -1.4D-02, -3.6D-01, -1.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.221490 5 Li s 131 4.229441 7 Li s - 32 4.137116 2 H s 52 -4.141119 4 H s - 33 3.643249 2 H s 53 -3.641085 4 H s - 67 -1.808807 5 Li py 125 1.806047 7 Li py - 86 1.504017 5 Li dyy 144 -1.494516 7 Li dyy + 73 4.123795 5 Li s 131 -4.140337 7 Li s + 33 -3.748814 2 H s 53 3.748705 4 H s + 32 -3.660118 2 H s 52 3.671606 4 H s + 67 1.822142 5 Li py 125 -1.815265 7 Li py + 86 -1.505422 5 Li dyy 144 1.490522 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.212782D-01 - MO Center= -1.7D-02, 2.9D-01, -1.5D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.215301D-01 + MO Center= -8.5D-03, 2.8D-01, -8.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.615877 5 Li s 127 11.607076 7 Li s - 10 -7.423168 1 Li s 98 -7.111043 6 Li s - 43 -5.570052 3 H s 150 -5.276218 8 H s - 130 -2.395843 7 Li pz 70 -2.352800 5 Li px - 72 2.310477 5 Li pz 128 2.277872 7 Li px + 69 11.543600 5 Li s 127 11.536701 7 Li s + 10 -7.372760 1 Li s 98 -7.136666 6 Li s + 43 -5.495023 3 H s 150 -5.273787 8 H s + 130 -2.377341 7 Li pz 70 -2.333436 5 Li px + 72 2.299421 5 Li pz 65 2.267906 5 Li s - Vector 91 Occ=0.000000D+00 E= 4.339671D-01 - MO Center= -2.1D-02, -1.5D-01, -2.1D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.346572D-01 + MO Center= -1.2D-02, -1.7D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.721357 1 Li s 69 -2.732424 5 Li s - 127 -2.731860 7 Li s 98 2.583934 6 Li s - 42 -2.414179 3 H s 149 -2.347981 8 H s - 14 -2.225984 1 Li s 73 2.195834 5 Li s - 131 2.196663 7 Li s 102 -2.063385 6 Li s + 69 -2.747043 5 Li s 127 -2.746569 7 Li s + 10 2.710781 1 Li s 98 2.658308 6 Li s + 42 -2.337210 3 H s 149 -2.254721 8 H s + 14 -2.193072 1 Li s 73 2.182157 5 Li s + 131 2.179780 7 Li s 102 -2.069729 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.380989D-01 - MO Center= -1.9D-02, -7.8D-01, -2.2D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.382276D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.337072 6 Li pz 9 -3.283187 1 Li pz - 95 -3.288450 6 Li px 7 3.232951 1 Li px - 116 2.116798 6 Li dyz 113 -2.062619 6 Li dxy - 28 -1.999196 1 Li dyz 25 1.976511 1 Li dxy - 142 1.631669 7 Li dxy 84 -1.609018 5 Li dxy + 97 3.342368 6 Li pz 9 -3.314476 1 Li pz + 95 -3.287440 6 Li px 7 3.260581 1 Li px + 116 2.120424 6 Li dyz 113 -2.072226 6 Li dxy + 28 -1.983448 1 Li dyz 25 1.971023 1 Li dxy + 29 -1.616351 1 Li dzz 142 1.624217 7 Li dxy - Vector 93 Occ=0.000000D+00 E= 4.550216D-01 - MO Center= 6.0D-03, 5.5D-01, 9.0D-03, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.558010D-01 + MO Center= 6.7D-03, 5.2D-01, 9.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.841605 3 H s 150 -4.571724 8 H s - 8 3.119458 1 Li py 96 -3.130419 6 Li py - 42 -2.874766 3 H s 149 2.566299 8 H s - 115 -2.084372 6 Li dyy 27 1.976952 1 Li dyy - 98 1.911744 6 Li s 114 1.602394 6 Li dxz + 43 4.788497 3 H s 150 -4.586541 8 H s + 8 3.143099 1 Li py 96 -3.140691 6 Li py + 42 -2.869381 3 H s 149 2.687432 8 H s + 115 -2.114275 6 Li dyy 98 2.076846 6 Li s + 27 2.008947 1 Li dyy 10 -1.708260 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.573412D-01 - MO Center= 8.6D-03, -2.2D-01, 6.0D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.582259D-01 + MO Center= -4.8D-05, -2.2D-01, -3.5D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.903753 5 Li s 131 -4.899010 7 Li s - 32 4.272666 2 H s 52 -4.272059 4 H s - 67 -3.563847 5 Li py 125 3.550190 7 Li py - 69 -2.998039 5 Li s 127 2.986245 7 Li s - 86 2.554462 5 Li dyy 144 -2.541669 7 Li dyy + 73 4.822011 5 Li s 131 -4.819424 7 Li s + 32 4.233433 2 H s 52 -4.233987 4 H s + 67 -3.580134 5 Li py 125 3.565479 7 Li py + 69 -3.012576 5 Li s 127 3.015474 7 Li s + 86 2.552739 5 Li dyy 144 -2.542046 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.727389D-01 - MO Center= -1.4D-02, -7.5D-01, -1.8D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.718442D-01 + MO Center= -1.5D-02, -7.2D-01, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.265667 2 H s 52 5.267923 4 H s - 33 -3.824942 2 H s 53 -3.826913 4 H s - 10 3.229434 1 Li s 98 3.158684 6 Li s - 14 -3.077279 1 Li s 102 -3.014065 6 Li s - 73 2.964700 5 Li s 131 2.966462 7 Li s + 32 5.288509 2 H s 52 5.294195 4 H s + 33 -3.789897 2 H s 53 -3.787167 4 H s + 10 2.954008 1 Li s 14 -2.967225 1 Li s + 102 -2.967147 6 Li s 73 2.881327 5 Li s + 98 2.886796 6 Li s 131 2.880397 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.840795D-01 - MO Center= 6.1D-03, 6.4D-02, 6.5D-03, r^2= 8.6D+00 + Vector 96 Occ=0.000000D+00 E= 4.871280D-01 + MO Center= 7.4D-03, 1.2D-01, 7.9D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.946442 1 Li s 102 -6.952292 6 Li s - 149 4.405744 8 H s 42 -4.361585 3 H s - 43 3.056023 3 H s 150 -2.911180 8 H s - 6 2.794556 1 Li s 94 -2.737957 6 Li s - 114 -2.524595 6 Li dxz 10 2.505167 1 Li s + 14 6.943746 1 Li s 102 -6.945629 6 Li s + 149 4.406194 8 H s 42 -4.382218 3 H s + 43 3.101619 3 H s 150 -2.997057 8 H s + 6 2.831428 1 Li s 94 -2.804712 6 Li s + 10 2.556168 1 Li s 114 -2.441238 6 Li dxz - Vector 97 Occ=0.000000D+00 E= 5.206771D-01 - MO Center= 1.6D-02, 3.5D-01, 1.8D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.188658D-01 + MO Center= 1.2D-02, 3.7D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.502881 6 Li s 67 4.127249 5 Li py - 73 4.083570 5 Li s 125 4.098878 7 Li py - 131 4.082688 7 Li s 14 -3.630277 1 Li s - 96 3.492557 6 Li py 8 3.167938 1 Li py - 126 2.692574 7 Li pz 66 2.630134 5 Li px + 102 -4.187737 6 Li s 67 4.106129 5 Li py + 125 4.078453 7 Li py 73 3.904611 5 Li s + 131 3.902665 7 Li s 14 -3.586821 1 Li s + 96 3.472186 6 Li py 8 3.203404 1 Li py + 126 2.750963 7 Li pz 66 2.688246 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.666003D-01 + MO Center= -1.6D-02, -8.6D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.892610 1 Li s 102 -20.732858 6 Li s + 7 -6.825004 1 Li px 9 -6.727541 1 Li pz + 95 -6.698012 6 Li px 97 -6.579103 6 Li pz + 6 -6.190276 1 Li s 94 6.160966 6 Li s + 26 -3.923903 1 Li dxz 114 3.820150 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.149068D-01 + MO Center= 5.4D-03, 3.7D-01, 7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.461143 5 Li s 131 -11.470441 7 Li s + 126 -4.038432 7 Li pz 66 3.955215 5 Li px + 68 -3.876939 5 Li pz 124 3.834268 7 Li px + 67 3.633783 5 Li py 125 -3.595607 7 Li py + 143 -2.746362 7 Li dxz 85 2.729036 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.533591D-01 + MO Center= -3.0D-03, 4.0D-02, -2.9D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.937573 1 Li s 102 8.764822 6 Li s + 73 -8.656703 5 Li s 131 -8.649323 7 Li s + 65 4.360702 5 Li s 123 4.361655 7 Li s + 96 -3.965393 6 Li py 8 -3.823135 1 Li py + 126 -3.293873 7 Li pz 66 -3.238601 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.727013D-01 + MO Center= 2.7D-02, 1.1D+00, 3.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.478555 2 H s 52 -3.480754 4 H s + 67 -2.464859 5 Li py 125 2.453220 7 Li py + 73 -2.182396 5 Li s 131 2.179374 7 Li s + 86 1.643379 5 Li dyy 144 -1.628571 7 Li dyy + 145 -1.551573 7 Li dyz 84 1.519810 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.085719D-01 + MO Center= 5.7D-03, 1.9D-01, 6.6D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.098011 1 Li s 94 3.053882 6 Li s + 42 2.511047 3 H s 149 2.406940 8 H s + 69 -2.051823 5 Li s 127 -2.051211 7 Li s + 102 1.931239 6 Li s 126 1.852101 7 Li pz + 68 -1.838419 5 Li pz 66 1.824205 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.329998D-01 + MO Center= -5.3D-03, 2.6D-01, -1.9D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.849393 6 Li pz 95 -0.837453 6 Li px + 9 -0.830169 1 Li pz 7 0.817400 1 Li px + 24 0.665367 1 Li dxx 29 -0.665499 1 Li dzz + 112 0.624438 6 Li dxx 117 -0.619180 6 Li dzz + 116 0.593608 6 Li dyz 113 -0.577872 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.523714D-01 + MO Center= -7.3D-03, -6.6D-01, -1.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.287798 6 Li s 10 2.218350 1 Li s + 102 2.018790 6 Li s 14 -1.917899 1 Li s + 94 1.476664 6 Li s 6 -1.437121 1 Li s + 43 -1.357960 3 H s 150 1.321819 8 H s + 115 -1.120259 6 Li dyy 27 1.054408 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.540880D-01 + MO Center= 6.6D-03, -6.6D-01, 3.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.566686 2 H s 52 -2.568753 4 H s + 97 -0.841362 6 Li pz 95 0.828184 6 Li px + 9 -0.771383 1 Li pz 69 0.766799 5 Li s + 127 -0.767298 7 Li s 7 0.760772 1 Li px + 112 -0.730551 6 Li dxx 117 0.725827 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.810376D-01 + MO Center= -6.6D-03, 1.7D-01, -6.4D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.805503 1 Li pz 29 -0.806380 1 Li dzz + 24 0.801219 1 Li dxx 7 0.790804 1 Li px + 112 0.749486 6 Li dxx 117 -0.750391 6 Li dzz + 97 0.728112 6 Li pz 95 -0.714717 6 Li px + 49 0.572637 3 H pz 156 -0.567192 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.170003D-01 + MO Center= 2.1D-02, 1.0D+00, 2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.324977 6 Li s 14 3.246231 1 Li s + 73 -3.225434 5 Li s 131 -3.225387 7 Li s + 43 -2.053109 3 H s 150 -1.987222 8 H s + 33 1.423037 2 H s 53 1.420173 4 H s + 69 1.425691 5 Li s 127 1.426159 7 Li s + + Vector 108 Occ=0.000000D+00 E= 9.523582D-01 + MO Center= -8.2D-03, -3.6D-01, -9.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.642175 2 H s 52 -4.647373 4 H s + 65 2.049830 5 Li s 123 -2.051513 7 Li s + 33 -1.964867 2 H s 53 1.968012 4 H s + 67 -1.411510 5 Li py 125 1.399947 7 Li py + 85 -1.181287 5 Li dxz 143 1.186592 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.644244D-01 + MO Center= 2.4D-02, 1.1D+00, 2.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.692712 1 Li s 102 -13.640237 6 Li s + 42 2.747593 3 H s 149 -2.712536 8 H s + 7 -2.373436 1 Li px 9 -2.342762 1 Li pz + 95 -2.238813 6 Li px 97 -2.193703 6 Li pz + 96 1.745275 6 Li py 15 1.634323 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.684427D-01 + MO Center= -9.9D-03, -5.1D-01, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.205587 5 Li s 127 2.204968 7 Li s + 102 1.946326 6 Li s 94 -1.858192 6 Li s + 6 -1.718887 1 Li s 73 -1.262942 5 Li s + 131 -1.262284 7 Li s 10 -1.100801 1 Li s + 33 -1.083370 2 H s 53 -1.083076 4 H s + + Vector 111 Occ=0.000000D+00 E= 1.060449D+00 + MO Center= 2.0D-03, -1.2D-01, 1.6D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.769940 2 H s 52 4.770699 4 H s + 65 -3.599731 5 Li s 123 -3.599526 7 Li s + 69 2.803459 5 Li s 127 2.803973 7 Li s + 10 -2.560378 1 Li s 98 -2.563174 6 Li s + 149 1.736458 8 H s 42 1.706407 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.086094D+00 + MO Center= -1.4D-02, -8.5D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.423689 5 Li s 127 1.423989 7 Li s + 65 1.404497 5 Li s 123 1.402845 7 Li s + 108 -1.226677 6 Li dxz 20 -1.203221 1 Li dxz + 98 -1.092525 6 Li s 10 -1.066972 1 Li s + 26 0.959071 1 Li dxz 114 0.955499 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.115441D+00 + MO Center= 1.3D-02, 5.7D-01, 1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.766349 1 Li s 102 -6.667066 6 Li s + 41 2.980737 3 H s 148 -2.992142 8 H s + 6 2.625340 1 Li s 94 -2.586521 6 Li s + 10 1.651345 1 Li s 98 -1.629833 6 Li s + 149 -1.468921 8 H s 42 1.415589 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145902D+00 + MO Center= 3.0D-03, -6.3D-01, 1.3D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.721602 1 Li dyz 110 0.715431 6 Li dyz + 19 0.706509 1 Li dxy 107 -0.707781 6 Li dxy + 116 -0.516441 6 Li dyz 113 0.509770 6 Li dxy + 28 0.506533 1 Li dyz 25 -0.496923 1 Li dxy + 136 -0.485955 7 Li dxy 81 0.479693 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.157430D+00 + MO Center= 1.1D-01, -3.1D-02, 1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.246494 1 Li s 94 -4.019954 6 Li s + 6 -3.424929 1 Li s 73 -3.174382 5 Li s + 131 -3.171494 7 Li s 98 -3.058839 6 Li s + 65 2.778876 5 Li s 123 2.772014 7 Li s + 102 2.112226 6 Li s 10 -1.973053 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.158349D+00 + MO Center= -1.1D-01, 2.9D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.161412 6 Li s 14 -3.645057 1 Li s + 10 -2.975676 1 Li s 6 -2.128719 1 Li s + 98 1.857038 6 Li s 148 -1.380570 8 H s + 41 1.309752 3 H s 27 1.092049 1 Li dyy + 150 -0.912136 8 H s 43 0.898411 3 H s + + Vector 117 Occ=0.000000D+00 E= 1.164361D+00 + MO Center= -2.4D-02, -5.5D-02, -2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.012603 5 Li s 123 -5.014552 7 Li s + 69 2.473781 5 Li s 127 -2.475374 7 Li s + 73 -2.040525 5 Li s 131 2.043657 7 Li s + 88 -1.395819 5 Li dzz 141 1.402544 7 Li dxx + 83 -1.382286 5 Li dxx 146 1.371635 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196228D+00 + MO Center= 6.2D-03, -1.8D-01, 5.5D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.065578 6 Li dyz 113 -1.044174 6 Li dxy + 9 -1.014368 1 Li pz 28 -1.011174 1 Li dyz + 97 1.015635 6 Li pz 7 0.999458 1 Li px + 25 1.000727 1 Li dxy 95 -0.998746 6 Li px + 142 0.871289 7 Li dxy 87 -0.861096 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.215673D+00 + MO Center= 2.4D-03, 2.4D-01, 4.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.754379 2 H s 53 -1.759231 4 H s + 32 1.288402 2 H s 52 -1.289443 4 H s + 126 -1.160019 7 Li pz 68 -1.152403 5 Li pz + 66 1.137460 5 Li px 124 1.137196 7 Li px + 143 -1.053262 7 Li dxz 85 1.045092 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.234796D+00 + MO Center= 7.5D-03, -9.5D-01, 2.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.918421 6 Li s 14 6.663119 1 Li s + 94 3.687568 6 Li s 6 -3.626419 1 Li s + 98 3.137260 6 Li s 10 -2.766272 1 Li s + 96 1.751300 6 Li py 95 -1.741976 6 Li px + 97 -1.703948 6 Li pz 7 -1.669584 1 Li px + + Vector 121 Occ=0.000000D+00 E= 1.235212D+00 + MO Center= -1.8D-02, 5.4D-01, -1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.385678 5 Li s 127 5.385233 7 Li s + 65 3.268036 5 Li s 123 3.269224 7 Li s + 10 -3.126979 1 Li s 43 -2.885221 3 H s + 98 -2.827569 6 Li s 150 -2.735076 8 H s + 32 2.134111 2 H s 52 2.135519 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.275213D+00 + MO Center= -1.4D-02, -3.1D-01, -1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.427035 2 H s 53 2.425653 4 H s + 32 -1.677851 2 H s 52 -1.676451 4 H s + 14 1.400965 1 Li s 94 1.232472 6 Li s + 73 -1.176956 5 Li s 131 -1.178203 7 Li s + 10 -1.144524 1 Li s 6 1.096939 1 Li s + + Vector 123 Occ=0.000000D+00 E= 1.282920D+00 + MO Center= 2.9D-02, 7.7D-01, 3.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.599990 5 Li dxx 82 -0.599528 5 Li dzz + 135 0.601408 7 Li dxx 140 -0.596627 7 Li dzz + 156 -0.577224 8 H pz 154 0.569325 8 H px + 49 0.536356 3 H pz 47 -0.529607 3 H px + 18 0.269937 1 Li dxx 23 -0.271230 1 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.296835D+00 + MO Center= -1.4D-02, 2.7D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.418629 5 Li s 123 -1.418384 7 Li s + 79 -0.976895 5 Li dxz 137 0.972193 7 Li dxz + 69 -0.954668 5 Li s 127 0.953932 7 Li s + 33 -0.769733 2 H s 53 0.770386 4 H s + 32 0.758513 2 H s 52 -0.760029 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.301315D+00 + MO Center= 1.2D-03, -4.4D-01, -2.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.343887 1 Li s 102 -3.343232 6 Li s + 94 1.672191 6 Li s 6 -1.558378 1 Li s + 96 1.074145 6 Li py 8 -1.012355 1 Li py + 10 -0.707798 1 Li s 98 0.655243 6 Li s + 7 -0.621615 1 Li px 9 -0.619729 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.348557D+00 + MO Center= -2.1D-02, -1.1D+00, -2.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.492123 1 Li s 94 -6.515581 6 Li s + 115 2.337976 6 Li dyy 27 -2.292831 1 Li dyy + 98 -1.890932 6 Li s 10 1.857214 1 Li s + 114 -1.579752 6 Li dxz 26 1.534907 1 Li dxz + 29 -1.442597 1 Li dzz 117 1.426767 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.373283D+00 + MO Center= -5.1D-04, -6.0D-01, -5.6D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.598876 6 Li dxx 18 0.594081 1 Li dxx + 23 -0.596260 1 Li dzz 111 -0.596872 6 Li dzz + 78 0.512100 5 Li dxy 139 -0.503760 7 Li dyz + 136 -0.498941 7 Li dxy 81 0.490196 5 Li dyz + 37 -0.480723 2 H px 57 0.474324 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.396778D+00 + MO Center= -3.8D-03, -9.6D-02, -1.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.304001 1 Li s 14 -1.300124 1 Li s + 73 1.238782 5 Li s 131 1.244666 7 Li s + 94 1.237708 6 Li s 102 -1.233050 6 Li s + 98 -0.967853 6 Li s 32 -0.950485 2 H s + 52 -0.950943 4 H s 10 -0.945352 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.447378D+00 + MO Center= -8.2D-02, -1.6D-01, -8.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.415057 6 Li s 6 3.165773 1 Li s + 123 2.750175 7 Li s 65 2.734978 5 Li s + 41 2.112493 3 H s 14 -1.837460 1 Li s + 150 1.769493 8 H s 69 -1.635079 5 Li s + 127 -1.642120 7 Li s 148 -1.598454 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.449630D+00 + MO Center= 1.1D-01, 9.9D-01, 1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.427185 8 H s 41 5.251629 3 H s + 43 -2.760056 3 H s 47 2.508567 3 H px + 154 2.504812 8 H px 49 2.466013 3 H pz + 156 2.464337 8 H pz 150 2.032462 8 H s + 102 2.002756 6 Li s 42 1.952225 3 H s + + Vector 131 Occ=0.000000D+00 E= 1.450198D+00 + MO Center= -1.4D-02, -2.5D-01, -6.4D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.120822 5 Li s 131 -4.104193 7 Li s + 65 1.749561 5 Li s 123 -1.713485 7 Li s + 33 -1.436730 2 H s 53 1.436733 4 H s + 86 -1.094811 5 Li dyy 144 1.070845 7 Li dyy + 83 -0.983371 5 Li dxx 146 0.977357 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.477454D+00 + MO Center= -5.8D-03, -2.2D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.703935 5 Li s 123 -2.695582 7 Li s + 73 1.423255 5 Li s 131 -1.419755 7 Li s + 83 -1.246674 5 Li dxx 146 1.247334 7 Li dzz + 88 -1.238241 5 Li dzz 141 1.231919 7 Li dxx + 86 -1.185578 5 Li dyy 80 -1.173493 5 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.573064D+00 + MO Center= -1.6D-03, 1.2D-01, -8.3D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.072431 5 Li s 123 13.074829 7 Li s + 6 10.722556 1 Li s 94 10.661175 6 Li s + 86 -4.790241 5 Li dyy 144 -4.789744 7 Li dyy + 83 -4.454478 5 Li dxx 88 -4.468727 5 Li dzz + 141 -4.462691 7 Li dxx 146 -4.463415 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.634712D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.458316 5 Li s 123 -16.455621 7 Li s + 86 -6.587065 5 Li dyy 144 6.576008 7 Li dyy + 83 -6.263305 5 Li dxx 146 6.281893 7 Li dzz + 88 -6.241231 5 Li dzz 141 6.229758 7 Li dxx + 61 -3.087518 5 Li s 119 3.086892 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.676986D+00 + MO Center= 2.6D-03, -5.5D-01, 5.0D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.196214 6 Li s 6 13.958171 1 Li s + 65 -8.966205 5 Li s 123 -8.972772 7 Li s + 115 -5.860437 6 Li dyy 27 -5.677340 1 Li dyy + 112 -5.507299 6 Li dxx 117 -5.504000 6 Li dzz + 24 -5.423610 1 Li dxx 29 -5.428288 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.698423D+00 + MO Center= -3.4D-02, -1.2D+00, -4.0D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.143725 1 Li s 102 -15.110307 6 Li s + 6 13.909784 1 Li s 94 -13.690776 6 Li s + 24 -6.639735 1 Li dxx 29 -6.617014 1 Li dzz + 112 6.533250 6 Li dxx 117 6.505194 6 Li dzz + 27 -6.045349 1 Li dyy 115 6.002543 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.249378D+00 + MO Center= 4.4D-02, 1.5D+00, 5.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.145705 8 H s 41 5.103561 3 H s + 149 2.557086 8 H s 42 -2.525111 3 H s + 94 2.084980 6 Li s 6 -2.013761 1 Li s + 150 -1.614186 8 H s 14 1.605776 1 Li s + 43 1.577705 3 H s 102 -1.548561 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.350172D+00 + MO Center= 2.5D-02, 1.4D+00, 3.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.031948 3 H s 149 1.926119 8 H s + 69 1.619262 5 Li s 127 1.619683 7 Li s + 41 -1.570551 3 H s 43 -1.444190 3 H s + 148 -1.411030 8 H s 150 -1.374589 8 H s + 6 -1.313227 1 Li s 32 -1.292437 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.462380D+00 + MO Center= -2.6D-02, -6.6D-01, -2.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.361439 2 H s 52 2.313075 4 H s + 102 -2.195359 6 Li s 73 2.145627 5 Li s + 14 -2.127943 1 Li s 31 -2.114731 2 H s + 131 2.117659 7 Li s 51 -2.082585 4 H s + 33 -1.613006 2 H s 53 -1.595105 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.473602D+00 + MO Center= -3.5D-03, -8.2D-01, -3.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.293286 4 H s 32 3.256783 2 H s + 51 2.165122 4 H s 31 -2.133140 2 H s + 131 -1.836518 7 Li s 73 1.805608 5 Li s + 50 -1.179446 4 H s 30 1.162215 2 H s + 53 1.158329 4 H s 33 -1.135373 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.246205D+00 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.812148 1 Li s 69 1.708335 5 Li s + 73 -1.707755 5 Li s 127 1.708499 7 Li s + 131 -1.708267 7 Li s 102 1.599190 6 Li s + 10 -1.266462 1 Li s 98 -1.257898 6 Li s + 43 -1.141437 3 H s 150 -1.089001 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.465444D+00 + MO Center= -1.8D-02, -8.7D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.560986 1 Li s 102 1.559829 6 Li s + 6 1.551498 1 Li s 94 -1.531528 6 Li s + 98 1.035062 6 Li s 10 -1.012273 1 Li s + 34 -0.657489 2 H px 54 -0.657426 4 H px + 36 -0.647510 2 H pz 56 -0.646195 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.485277D+00 + MO Center= -1.7D-02, -8.8D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664561 2 H px 54 -0.664046 4 H px + 36 0.652564 2 H pz 56 -0.654563 4 H pz + 37 -0.595891 2 H px 57 0.595045 4 H px + 39 -0.584660 2 H pz 59 0.587018 4 H pz + 97 0.583491 6 Li pz 9 -0.577868 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528278D+00 + MO Center= -2.2D-02, -9.0D-01, -1.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.417526 5 Li s 123 -1.423132 7 Li s + 73 -0.965324 5 Li s 131 0.967995 7 Li s + 35 -0.844780 2 H py 55 0.843668 4 H py + 38 0.833276 2 H py 58 -0.832585 4 H py + 67 -0.578884 5 Li py 125 0.579712 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.536868D+00 + MO Center= -5.5D-03, -5.4D-01, -1.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.172531 5 Li s 123 1.164986 7 Li s + 32 -0.998046 2 H s 52 -0.999334 4 H s + 55 0.864387 4 H py 35 0.859665 2 H py + 58 -0.815024 4 H py 38 -0.809821 2 H py + 42 0.791124 3 H s 149 0.780710 8 H s + + Vector 146 Occ=0.000000D+00 E= 3.590664D+00 + MO Center= -1.6D-02, -7.2D-01, -1.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.695419 2 H s 52 -1.693874 4 H s + 65 1.174950 5 Li s 123 -1.172402 7 Li s + 56 0.594378 4 H pz 34 -0.585491 2 H px + 36 0.576089 2 H pz 54 -0.566618 4 H px + 59 -0.520652 4 H pz 37 0.512926 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.601704D+00 + MO Center= 4.1D-03, -4.3D-03, -1.2D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.604559 1 Li s 94 1.568206 6 Li s + 42 0.870411 3 H s 149 0.863360 8 H s + 73 0.798961 5 Li s 131 0.797675 7 Li s + 14 -0.786410 1 Li s 102 -0.779257 6 Li s + 123 -0.677226 7 Li s 65 -0.673124 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.667775D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.368459 5 Li s 123 -1.369110 7 Li s + 46 -0.636640 3 H pz 153 -0.639347 8 H pz + 44 0.626878 3 H px 151 0.629665 8 H px + 32 0.579449 2 H s 52 -0.580605 4 H s + 49 0.548951 3 H pz 156 0.548792 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.809842D+00 + MO Center= 9.6D-03, 3.8D-01, 1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.292616 2 H s 52 2.292309 4 H s + 69 1.404887 5 Li s 127 1.405054 7 Li s + 42 1.237237 3 H s 149 1.232526 8 H s + 98 -0.921376 6 Li s 10 -0.901456 1 Li s + 43 -0.889540 3 H s 102 0.873640 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.873939D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673446 3 H pz 153 0.669687 8 H pz + 44 0.663078 3 H px 151 -0.659671 8 H px + 49 0.633709 3 H pz 156 -0.630129 8 H pz + 47 -0.624476 3 H px 154 0.620390 8 H px + 124 0.149702 7 Li px 68 -0.147666 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.878510D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.337751 6 Li s 14 4.257584 1 Li s + 94 1.008910 6 Li s 6 -0.942908 1 Li s + 42 0.940917 3 H s 152 -0.938766 8 H py + 45 0.930138 3 H py 149 -0.929479 8 H s + 48 -0.873137 3 H py 155 0.860740 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.292400D+00 + MO Center= 5.0D-04, -2.7D-02, 9.1D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.445068 5 Li s 123 2.445991 7 Li s + 94 -1.714962 6 Li s 6 -1.690806 1 Li s + 60 -0.875785 5 Li s 118 -0.876109 7 Li s + 61 0.761445 5 Li s 119 0.761743 7 Li s + 1 0.752091 1 Li s 89 0.755664 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.332864D+00 + MO Center= -2.4D-02, -1.2D+00, -3.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.350472 1 Li s 94 -3.339664 6 Li s + 14 -2.108721 1 Li s 102 2.104104 6 Li s + 1 -1.166648 1 Li s 89 1.163840 6 Li s + 2 1.056335 1 Li s 90 -1.054126 6 Li s + 98 1.058358 6 Li s 10 -1.047477 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.341167D+00 + MO Center= 1.4D-02, 8.4D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.081379 5 Li s 123 -3.080026 7 Li s + 60 -1.148085 5 Li s 118 1.147792 7 Li s + 61 0.987512 5 Li s 119 -0.987323 7 Li s + 80 -0.721365 5 Li dyy 138 0.721034 7 Li dyy + 77 -0.694662 5 Li dxx 82 -0.696267 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.396837D+00 + MO Center= -7.0D-03, -3.7D-01, -8.5D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.454257 1 Li s 94 2.448935 6 Li s + 65 2.114468 5 Li s 123 2.114936 7 Li s + 1 -0.867743 1 Li s 89 -0.868377 6 Li s + 60 -0.736009 5 Li s 118 -0.736155 7 Li s + 2 0.691194 1 Li s 27 -0.691908 1 Li dyy + + Vector 156 Occ=0.000000D+00 E= 4.745734D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.792556 3 H s 148 -1.794551 8 H s + 42 1.376425 3 H s 149 -1.377722 8 H s + 102 1.170784 6 Li s 14 -1.146803 1 Li s + 47 1.103722 3 H px 154 1.107865 8 H px + 49 1.086206 3 H pz 156 1.091145 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284437D+00 - MO Center= -1.0D+00, 8.2D-01, 1.1D+00, r^2= 1.3D+00 + Vector 1 Occ=1.000000D+00 E=-2.283730D+00 + MO Center= 6.0D-01, 8.3D-01, -5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.591381 7 Li s 119 0.382208 7 Li s - 60 0.188720 5 Li s + 60 0.529572 5 Li s 61 0.342583 5 Li s + 118 0.323709 7 Li s 119 0.209819 7 Li s + 65 0.061107 5 Li s 86 -0.044025 5 Li dyy + 83 -0.042491 5 Li dxx 88 -0.042498 5 Li dzz + 123 0.033233 7 Li s 66 0.025105 5 Li px - Vector 2 Occ=1.000000D+00 E=-2.284388D+00 - MO Center= 1.1D+00, 8.4D-01, -1.0D+00, r^2= 1.3D+00 + Vector 2 Occ=1.000000D+00 E=-2.283700D+00 + MO Center= -5.7D-01, 8.2D-01, 6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.591472 5 Li s 61 0.381782 5 Li s - 118 -0.189008 7 Li s + 118 0.529728 7 Li s 119 0.341880 7 Li s + 60 -0.323963 5 Li s 61 -0.208671 5 Li s + 123 0.069184 7 Li s 144 -0.048338 7 Li dyy + 65 -0.046423 5 Li s 146 -0.044463 7 Li dzz + 141 -0.043794 7 Li dxx 86 0.031911 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.266728D+00 - MO Center= -5.1D-01, -1.2D+00, -5.1D-01, r^2= 1.4D+00 + Vector 3 Occ=1.000000D+00 E=-2.267775D+00 + MO Center= -2.1D-01, -1.2D+00, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.540160 1 Li s 2 0.348906 1 Li s - 89 0.304462 6 Li s 90 0.198113 6 Li s + 1 0.481248 1 Li s 89 0.390879 6 Li s + 2 0.311268 1 Li s 90 0.253456 6 Li s + 6 0.069051 1 Li s 94 0.062169 6 Li s + 24 -0.042012 1 Li dxx 29 -0.042007 1 Li dzz + 27 -0.041233 1 Li dyy 115 -0.033578 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.266042D+00 - MO Center= 4.7D-01, -1.2D+00, 4.5D-01, r^2= 1.4D+00 + Vector 4 Occ=1.000000D+00 E=-2.267147D+00 + MO Center= 1.7D-01, -1.2D+00, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.540746 6 Li s 90 0.346773 6 Li s - 1 -0.305493 1 Li s 102 0.201225 6 Li s - 14 -0.200001 1 Li s 2 -0.194478 1 Li s + 89 0.482014 6 Li s 1 -0.391816 1 Li s + 90 0.308592 6 Li s 2 -0.250222 1 Li s + 14 -0.209928 1 Li s 102 0.210112 6 Li s + 98 0.069962 6 Li s 10 -0.064194 1 Li s + 112 -0.049465 6 Li dxx 117 -0.049118 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.553085D-01 - MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.557640D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242675 3 H s 148 0.242871 8 H s - 40 0.191242 3 H s 147 0.191181 8 H s - 42 0.185173 3 H s 149 0.184020 8 H s + 41 0.242585 3 H s 148 0.242677 8 H s + 40 0.191584 3 H s 147 0.191484 8 H s + 42 0.185458 3 H s 149 0.184221 8 H s + 69 0.080676 5 Li s 127 0.080678 7 Li s + 65 0.076987 5 Li s 123 0.076975 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.669067D-01 - MO Center= -1.7D-02, -8.2D-01, -2.1D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.664953D-01 + MO Center= -1.6D-02, -8.1D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243089 2 H s 52 0.243093 4 H s - 31 0.185348 2 H s 51 0.185352 4 H s - 6 0.173533 1 Li s 94 0.172276 6 Li s + 32 0.244155 2 H s 52 0.244337 4 H s + 31 0.185386 2 H s 51 0.185529 4 H s + 6 0.173640 1 Li s 94 0.173028 6 Li s + 30 0.148524 2 H s 50 0.148639 4 H s + 65 0.104874 5 Li s 123 0.104798 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.191849D-01 - MO Center= -1.8D-02, -8.5D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.206653D-01 + MO Center= -1.7D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265024 2 H s 52 -0.265016 4 H s - 31 0.209244 2 H s 51 -0.209243 4 H s - 30 0.163115 2 H s 50 -0.163115 4 H s + 32 0.264219 2 H s 52 -0.264058 4 H s + 31 0.209076 2 H s 51 -0.208949 4 H s + 30 0.163097 2 H s 50 -0.163003 4 H s + 65 -0.133222 5 Li s 123 0.133292 7 Li s + 73 -0.065036 5 Li s 131 0.065041 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.440178D-01 - MO Center= -1.3D-03, 3.0D-01, 5.5D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.435384D-01 + MO Center= 1.7D-03, 2.9D-01, 3.1D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.914405 6 Li s 14 0.892020 1 Li s - 42 0.320087 3 H s 149 -0.318767 8 H s - 10 0.271782 1 Li s 98 -0.272888 6 Li s - 6 0.254402 1 Li s 94 -0.252365 6 Li s + 102 -0.929695 6 Li s 14 0.913868 1 Li s + 42 0.319358 3 H s 149 -0.318133 8 H s + 10 0.276713 1 Li s 98 -0.277934 6 Li s + 6 0.257177 1 Li s 94 -0.255905 6 Li s + 43 0.126148 3 H s 150 -0.125087 8 H s - Vector 9 Occ=0.000000D+00 E=-1.193812D-01 - MO Center= -8.8D-03, -4.4D-01, -8.1D-03, r^2= 1.5D+01 + Vector 9 Occ=0.000000D+00 E=-1.194895D-01 + MO Center= -1.9D-02, -1.0D+00, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.211607 6 Li s 10 0.195284 1 Li s - 14 0.190684 1 Li s 98 0.187432 6 Li s - 33 0.176806 2 H s 53 0.176934 4 H s + 102 0.278098 6 Li s 14 0.266581 1 Li s + 10 0.246757 1 Li s 98 0.240110 6 Li s + 73 -0.180697 5 Li s 131 -0.181347 7 Li s + 33 0.174049 2 H s 53 0.174075 4 H s + 32 -0.142753 2 H s 52 -0.142966 4 H s - Vector 10 Occ=0.000000D+00 E=-1.156471D-01 - MO Center= -2.5D-02, -1.2D+00, -2.5D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.161509D-01 + MO Center= -7.5D-03, -5.7D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.417666 1 Li s 73 -0.411203 5 Li s - 131 -0.412361 7 Li s 102 0.407627 6 Li s - 69 -0.380026 5 Li s 127 -0.381404 7 Li s - 65 -0.344479 5 Li s 123 -0.345777 7 Li s - 10 0.275357 1 Li s 98 0.272992 6 Li s + 73 -0.386485 5 Li s 131 -0.385989 7 Li s + 14 0.374466 1 Li s 69 -0.365560 5 Li s + 127 -0.365080 7 Li s 102 0.361027 6 Li s + 65 -0.349467 5 Li s 123 -0.348971 7 Li s + 10 0.243313 1 Li s 98 0.240831 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.103632D-01 - MO Center= 4.1D-02, 1.5D+00, 4.0D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.101253D-01 + MO Center= 3.4D-02, 1.5D+00, 4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.722093 5 Li s 131 -0.720672 7 Li s - 69 0.493482 5 Li s 127 -0.492371 7 Li s - 65 0.462855 5 Li s 123 -0.461898 7 Li s - 32 0.187114 2 H s 52 -0.187280 4 H s - 33 0.154224 2 H s 53 -0.154035 4 H s + 73 0.725324 5 Li s 131 -0.725384 7 Li s + 69 0.487751 5 Li s 127 -0.488063 7 Li s + 65 0.462315 5 Li s 123 -0.462622 7 Li s + 32 0.185418 2 H s 52 -0.185292 4 H s + 33 0.149851 2 H s 53 -0.150115 4 H s - Vector 12 Occ=0.000000D+00 E=-8.747874D-02 - MO Center= -2.1D-02, -2.0D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.732092D-02 + MO Center= -1.7D-02, -2.0D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213056 1 Li pz 97 0.211546 6 Li pz - 7 0.209755 1 Li px 95 -0.208276 6 Li px - 13 -0.174924 1 Li pz 101 0.174323 6 Li pz - 11 0.172189 1 Li px 99 -0.171764 6 Li px - 124 0.163035 7 Li px 68 -0.160711 5 Li pz + 9 -0.213067 1 Li pz 97 0.212079 6 Li pz + 7 0.209658 1 Li px 95 -0.208645 6 Li px + 13 -0.176049 1 Li pz 101 0.175439 6 Li pz + 11 0.173229 1 Li px 99 -0.172555 6 Li px + 124 0.163307 7 Li px 66 -0.160126 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.385641D-02 - MO Center= -2.9D-01, -1.2D+00, -2.9D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.357653D-02 + MO Center= -1.8D-01, -1.2D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.745140 1 Li s 102 -1.268383 6 Li s - 10 0.984200 1 Li s 98 -0.904511 6 Li s - 43 -0.858526 3 H s 150 0.784802 8 H s - 42 -0.354643 3 H s 6 0.332656 1 Li s - 149 0.325205 8 H s 94 -0.279547 6 Li s + 14 1.663811 1 Li s 102 -1.381703 6 Li s + 10 0.984051 1 Li s 98 -0.941070 6 Li s + 43 -0.846080 3 H s 150 0.806132 8 H s + 42 -0.351276 3 H s 149 0.334631 8 H s + 6 0.324640 1 Li s 94 -0.295608 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.188665D-02 - MO Center= 2.8D-01, 2.7D-01, 2.8D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.148022D-02 + MO Center= 1.6D-01, 2.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.900510 6 Li s 73 -1.677580 5 Li s - 131 -1.675707 7 Li s 14 1.428197 1 Li s - 33 -0.474179 2 H s 53 -0.474035 4 H s - 98 0.474249 6 Li s 150 -0.417792 8 H s - 16 0.288248 1 Li py 104 0.287665 6 Li py + 102 1.844805 6 Li s 73 -1.716708 5 Li s + 131 -1.716938 7 Li s 14 1.569670 1 Li s + 33 -0.477195 2 H s 53 -0.477495 4 H s + 98 0.410234 6 Li s 150 -0.367115 8 H s + 16 0.296201 1 Li py 104 0.295705 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.279698D-02 - MO Center= 1.9D-02, 1.8D+00, 8.7D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.283165D-02 + MO Center= 8.1D-02, 1.8D+00, 1.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.537338 1 Li s 98 0.509741 6 Li s - 129 0.330408 7 Li py 71 0.325454 5 Li py - 6 0.281175 1 Li s 33 -0.278554 2 H s - 53 -0.277152 4 H s 69 -0.276571 5 Li s - 94 0.275985 6 Li s 127 -0.263857 7 Li s + 10 0.527892 1 Li s 98 0.503916 6 Li s + 71 0.327428 5 Li py 129 0.325446 7 Li py + 73 0.294968 5 Li s 131 0.296379 7 Li s + 6 0.284472 1 Li s 53 -0.284843 4 H s + 33 -0.282610 2 H s 94 0.279862 6 Li s - Vector 16 Occ=0.000000D+00 E=-6.220007D-02 - MO Center= 2.0D-02, -1.1D+00, -4.3D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.238517D-02 + MO Center= -4.5D-02, -1.1D+00, 2.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.675463 7 Li s 69 0.670398 5 Li s - 75 0.310297 5 Li py 123 -0.309518 7 Li s - 65 0.307092 5 Li s 133 -0.306728 7 Li py - 72 0.209151 5 Li pz 70 -0.200840 5 Li px - 128 -0.201808 7 Li px 130 0.200219 7 Li pz + 69 0.694180 5 Li s 127 -0.688411 7 Li s + 65 0.311137 5 Li s 123 -0.308415 7 Li s + 133 -0.308559 7 Li py 75 0.302712 5 Li py + 72 0.210882 5 Li pz 128 -0.210833 7 Li px + 130 0.208805 7 Li pz 70 -0.202455 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.058148D-02 - MO Center= -9.3D-02, 1.4D+00, -8.3D-02, r^2= 5.7D+01 + Vector 17 Occ=0.000000D+00 E=-5.033945D-02 + MO Center= -4.1D-02, 1.4D+00, -3.4D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.281334 6 Li s 14 11.180977 1 Li s - 15 1.494631 1 Li px 17 1.473105 1 Li pz - 103 1.469038 6 Li px 98 -1.436415 6 Li s - 105 1.442490 6 Li pz 10 1.422281 1 Li s - 132 0.685443 7 Li px 76 0.674462 5 Li pz + 102 -11.081561 6 Li s 14 11.019306 1 Li s + 98 -1.479399 6 Li s 10 1.467409 1 Li s + 15 1.460657 1 Li px 17 1.439776 1 Li pz + 103 1.439629 6 Li px 105 1.413870 6 Li pz + 132 0.674603 7 Li px 74 0.664763 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.925292D-02 - MO Center= 7.3D-02, -1.1D+00, 6.8D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.905266D-02 + MO Center= 3.2D-02, -1.1D+00, 2.3D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.436718 5 Li s 131 2.433733 7 Li s - 102 -1.883274 6 Li s 14 -1.271456 1 Li s - 104 -0.734834 6 Li py 16 -0.662011 1 Li py - 103 0.546712 6 Li px 105 0.534515 6 Li pz - 15 -0.492273 1 Li px 17 -0.487856 1 Li pz + 73 2.505069 5 Li s 131 2.508219 7 Li s + 102 -1.803556 6 Li s 14 -1.489653 1 Li s + 104 -0.745488 6 Li py 16 -0.689656 1 Li py + 103 0.521819 6 Li px 105 0.509425 6 Li pz + 15 -0.506114 1 Li px 17 -0.501804 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.275397D-02 - MO Center= 2.9D-02, 3.7D+00, 1.3D-01, r^2= 6.0D+01 + Vector 19 Occ=0.000000D+00 E=-4.254566D-02 + MO Center= 1.6D-01, 3.7D+00, 1.2D-03, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.103547 7 Li s 73 6.946489 5 Li s - 75 -1.617024 5 Li py 133 1.622939 7 Li py - 134 1.567858 7 Li pz 74 -1.511415 5 Li px - 76 1.473300 5 Li pz 132 -1.480100 7 Li px - 127 -0.433238 7 Li s 69 0.425793 5 Li s + 73 6.907546 5 Li s 131 -6.578031 7 Li s + 75 -1.601416 5 Li py 133 1.540428 7 Li py + 74 -1.527569 5 Li px 134 1.508272 7 Li pz + 76 1.486114 5 Li pz 132 -1.421571 7 Li px + 69 0.430851 5 Li s 127 -0.413897 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.260507D-02 - MO Center= -3.3D-02, -3.1D+00, -1.3D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.250168D-02 + MO Center= -1.5D-01, -3.0D+00, 6.2D-03, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.342701 1 Li s 73 -9.167275 5 Li s - 102 8.965834 6 Li s 131 -9.009054 7 Li s - 16 2.355831 1 Li py 104 2.349076 6 Li py - 74 1.385473 5 Li px 134 1.382127 7 Li pz - 76 -1.349239 5 Li pz 132 -1.303505 7 Li px + 14 9.292838 1 Li s 131 -9.196475 7 Li s + 102 9.000360 6 Li s 73 -8.940079 5 Li s + 16 2.335201 1 Li py 104 2.340619 6 Li py + 134 1.431755 7 Li pz 74 1.348280 5 Li px + 132 -1.351917 7 Li px 76 -1.314332 5 Li pz - Vector 21 Occ=0.000000D+00 E=-3.866939D-02 - MO Center= -1.1D-01, -2.1D+00, -1.2D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.876495D-02 + MO Center= -8.5D-02, -2.0D+00, -9.1D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.531672 5 Li s 131 -11.521578 7 Li s - 75 -2.616993 5 Li py 133 2.608346 7 Li py - 17 2.185561 1 Li pz 15 -2.154247 1 Li px - 105 2.129323 6 Li pz 103 -2.096888 6 Li px - 134 0.593313 7 Li pz 74 -0.571041 5 Li px + 73 11.791583 5 Li s 131 -11.783911 7 Li s + 75 -2.642041 5 Li py 133 2.635288 7 Li py + 17 2.177217 1 Li pz 15 -2.140224 1 Li px + 105 2.137091 6 Li pz 103 -2.099661 6 Li px + 134 0.678748 7 Li pz 74 -0.657605 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.765440D-02 - MO Center= 4.7D-02, 7.0D-01, 5.0D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.738012D-02 + MO Center= 3.1D-02, 7.1D-01, 3.4D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.169824 7 Li px 74 1.162457 5 Li px - 76 1.154495 5 Li pz 134 -1.147267 7 Li pz - 103 0.276346 6 Li px 105 -0.275802 6 Li pz - 15 -0.189647 1 Li px 17 0.189380 1 Li pz - 131 0.187056 7 Li s 13 -0.177084 1 Li pz + 132 -1.171969 7 Li px 74 1.160766 5 Li px + 76 1.152063 5 Li pz 134 -1.140441 7 Li pz + 105 -0.255439 6 Li pz 103 0.248164 6 Li px + 17 0.200419 1 Li pz 15 -0.196162 1 Li px + 13 -0.176565 1 Li pz 11 0.173639 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.726269D-02 - MO Center= -2.9D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.695542D-02 + MO Center= -1.8D-01, 1.0D+00, -1.7D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.175602 1 Li s 73 -6.189719 5 Li s - 131 -6.177172 7 Li s 102 5.155566 6 Li s - 75 1.793303 5 Li py 133 1.782189 7 Li py - 15 1.589852 1 Li px 17 1.569427 1 Li pz - 103 -1.203700 6 Li px 105 -1.183643 6 Li pz + 14 7.194990 1 Li s 73 -6.528170 5 Li s + 131 -6.525618 7 Li s 102 5.814053 6 Li s + 75 1.845520 5 Li py 133 1.834541 7 Li py + 15 1.561549 1 Li px 17 1.539258 1 Li pz + 103 -1.296270 6 Li px 105 -1.272465 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.653778D-02 - MO Center= 2.5D-01, -3.1D+00, 2.4D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.628316D-02 + MO Center= 1.4D-01, -3.1D+00, 1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.428555 6 Li s 14 -12.141977 1 Li s - 103 -2.327385 6 Li px 104 2.305156 6 Li py - 105 -2.284017 6 Li pz 15 -2.151108 1 Li px - 17 -2.129976 1 Li pz 16 -1.983524 1 Li py - 150 -0.711221 8 H s 98 0.694546 6 Li s + 102 -12.990359 6 Li s 14 12.134635 1 Li s + 103 2.257706 6 Li px 104 -2.266462 6 Li py + 105 2.205127 6 Li pz 15 2.166599 1 Li px + 17 2.139928 1 Li pz 16 1.987451 1 Li py + 150 0.715082 8 H s 98 -0.701643 6 Li s - Vector 25 Occ=0.000000D+00 E=-3.086934D-02 - MO Center= 1.2D-02, -1.2D+00, 5.6D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.067655D-02 + MO Center= -7.4D-03, -1.2D+00, -1.2D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.484125 6 Li pz 103 -4.403064 6 Li px - 17 -4.376267 1 Li pz 15 4.307978 1 Li px - 132 -3.008484 7 Li px 74 2.991590 5 Li px - 76 2.960039 5 Li pz 134 -2.950167 7 Li pz - 101 0.320886 6 Li pz 13 -0.318310 1 Li pz + 105 4.459893 6 Li pz 17 -4.394810 1 Li pz + 103 -4.387323 6 Li px 15 4.327818 1 Li px + 74 2.977993 5 Li px 132 -2.952323 7 Li px + 134 -2.929206 7 Li pz 76 2.903519 5 Li pz + 101 0.331903 6 Li pz 13 -0.327446 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.036427D-02 - MO Center= 3.3D-02, 1.7D+00, 1.1D-01, r^2= 6.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.031791D-02 + MO Center= 7.2D-02, 1.7D+00, 4.2D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.096447 1 Li s 73 -13.689367 5 Li s - 131 -13.493995 7 Li s 102 13.417288 6 Li s - 75 2.973142 5 Li py 133 2.980382 7 Li py - 104 2.113027 6 Li py 16 1.955493 1 Li py - 10 -1.094854 1 Li s 98 -1.076090 6 Li s + 14 13.529756 1 Li s 131 -13.216571 7 Li s + 73 -13.127062 5 Li s 102 13.165295 6 Li s + 75 2.896338 5 Li py 133 2.879342 7 Li py + 104 2.050115 6 Li py 16 1.939725 1 Li py + 10 -1.179978 1 Li s 98 -1.167507 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.000804D-02 - MO Center= -9.6D-03, -5.2D-01, -1.3D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.973616D-02 + MO Center= -8.3D-03, -5.4D-01, -1.0D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 5.913034 1 Li py 104 -5.677108 6 Li py - 102 5.311691 6 Li s 14 -5.263521 1 Li s - 103 -3.629378 6 Li px 105 -3.591608 6 Li pz - 15 -3.414800 1 Li px 17 -3.335948 1 Li pz - 74 2.725024 5 Li px 132 2.728464 7 Li px + 14 5.896681 1 Li s 16 -5.904116 1 Li py + 102 -5.845352 6 Li s 104 5.653126 6 Li py + 103 3.678945 6 Li px 105 3.649611 6 Li pz + 15 3.479466 1 Li px 17 3.395005 1 Li pz + 74 -2.696217 5 Li px 132 -2.707790 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.955934D-02 - MO Center= 4.1D-02, 3.8D-01, -2.1D-02, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E=-2.943170D-02 + MO Center= -3.9D-03, 3.1D-01, 3.5D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.873996 5 Li s 131 -17.932152 7 Li s - 76 4.181718 5 Li pz 132 -4.111547 7 Li px - 134 4.126957 7 Li pz 74 -4.071503 5 Li px - 133 -1.258757 7 Li py 75 1.233590 5 Li py - 127 0.713975 7 Li s 69 -0.709105 5 Li s + 73 18.372921 5 Li s 131 -18.283434 7 Li s + 76 4.211457 5 Li pz 132 -4.134696 7 Li px + 134 4.131090 7 Li pz 74 -4.075219 5 Li px + 133 -1.119422 7 Li py 75 1.058304 5 Li py + 69 -0.739771 5 Li s 127 0.739639 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.642431D-02 - MO Center= 8.3D-03, 1.3D+00, 1.0D-02, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.661540D-02 + MO Center= 2.0D-02, 1.3D+00, 2.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.359613 6 Li s 73 -24.232105 5 Li s - 131 -24.204771 7 Li s 14 22.982628 1 Li s - 75 4.753266 5 Li py 133 4.711011 7 Li py - 104 3.284352 6 Li py 16 3.170537 1 Li py - 134 3.178583 7 Li pz 74 3.103893 5 Li px + 73 -26.036951 5 Li s 131 -26.036300 7 Li s + 102 25.732596 6 Li s 14 25.324790 1 Li s + 75 5.020440 5 Li py 133 4.986403 7 Li py + 104 3.616303 6 Li py 16 3.546422 1 Li py + 134 3.351965 7 Li pz 74 3.275960 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.125123D-02 - MO Center= -1.2D-02, 2.8D-01, -9.4D-03, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.100565D-02 + MO Center= -8.6D-03, 2.7D-01, -7.4D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.150410 1 Li s 102 -100.825932 6 Li s - 15 12.623707 1 Li px 17 12.459486 1 Li pz - 103 12.373079 6 Li px 105 12.144350 6 Li pz - 104 -6.877683 6 Li py 16 6.112804 1 Li py - 74 3.417419 5 Li px 132 3.385427 7 Li px + 14 102.432664 1 Li s 102 -102.444052 6 Li s + 15 12.754275 1 Li px 17 12.580501 1 Li pz + 103 12.525809 6 Li px 105 12.289307 6 Li pz + 104 -7.004973 6 Li py 16 6.086086 1 Li py + 74 3.400707 5 Li px 132 3.405044 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.757371D-02 - MO Center= -5.3D-02, -3.2D+00, 1.9D-02, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-1.785211D-02 + MO Center= -3.4D-02, -3.3D+00, -5.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.847776 6 Li s 73 -42.241629 5 Li s - 14 40.127203 1 Li s 131 -39.594821 7 Li s - 104 8.258712 6 Li py 16 7.768999 1 Li py - 75 6.052395 5 Li py 133 5.539066 7 Li py - 15 4.242752 1 Li px 105 -4.195056 6 Li pz + 102 41.118736 6 Li s 14 39.929405 1 Li s + 131 -40.029893 7 Li s 73 -39.812552 5 Li s + 104 8.089579 6 Li py 16 7.703432 1 Li py + 75 5.595052 5 Li py 133 5.595619 7 Li py + 15 4.134766 1 Li px 17 4.131026 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.734639D-02 - MO Center= -2.8D-03, -1.5D+00, -9.7D-02, r^2= 7.1D+01 + Vector 32 Occ=0.000000D+00 E=-1.764806D-02 + MO Center= -4.0D-02, -1.4D+00, -3.9D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -42.801257 7 Li s 73 40.325404 5 Li s - 133 7.727607 7 Li py 75 -7.416237 5 Li py - 17 5.195850 1 Li pz 103 -5.071264 6 Li px - 15 -4.880688 1 Li px 105 4.891795 6 Li pz - 134 4.171178 7 Li pz 74 -3.849523 5 Li px + 73 42.782298 5 Li s 131 -42.616245 7 Li s + 75 -7.745052 5 Li py 133 7.681109 7 Li py + 17 5.143026 1 Li pz 105 5.114204 6 Li pz + 15 -5.072762 1 Li px 103 -5.010021 6 Li px + 134 4.254674 7 Li pz 74 -4.166488 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.171876D-02 - MO Center= -2.1D-02, 3.7D-01, -1.9D-02, r^2= 7.0D+01 + Vector 33 Occ=0.000000D+00 E=-1.214587D-02 + MO Center= -1.2D-02, 1.8D-01, -1.3D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.157160 5 Li s 131 -40.237504 7 Li s - 134 6.899195 7 Li pz 76 6.829270 5 Li pz - 74 -6.764797 5 Li px 132 -6.747034 7 Li px - 75 -3.717578 5 Li py 133 3.659413 7 Li py - 69 2.259311 5 Li s 127 -2.260264 7 Li s + 73 37.910783 5 Li s 131 -37.884021 7 Li s + 134 6.689045 7 Li pz 74 -6.570660 5 Li px + 76 6.598006 5 Li pz 132 -6.505750 7 Li px + 75 -3.332060 5 Li py 133 3.261003 7 Li py + 69 2.351979 5 Li s 127 -2.352876 7 Li s - Vector 34 Occ=0.000000D+00 E=-8.264374D-03 - MO Center= -9.3D-02, -4.5D-01, -9.2D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.117553D-03 + MO Center= -7.2D-02, -4.2D-01, -7.4D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.683020 1 Li s 102 -10.470409 6 Li s - 150 -6.529881 8 H s 43 6.361469 3 H s - 10 -3.996044 1 Li s 98 3.475389 6 Li s - 16 2.282293 1 Li py 104 -1.952660 6 Li py - 15 1.485794 1 Li px 17 1.471344 1 Li pz + 14 12.476749 1 Li s 102 -10.906169 6 Li s + 150 -6.564468 8 H s 43 6.442613 3 H s + 10 -3.995953 1 Li s 98 3.549843 6 Li s + 16 2.184881 1 Li py 104 -1.984908 6 Li py + 15 1.479389 1 Li px 17 1.468046 1 Li pz - Vector 35 Occ=0.000000D+00 E=-5.168406D-03 - MO Center= 2.8D-02, 1.6D-01, 2.6D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.188673D-03 + MO Center= 6.3D-02, 4.6D-01, 5.6D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.726565 6 Li pz 103 -3.688149 6 Li px - 17 -3.651392 1 Li pz 15 3.632441 1 Li px - 74 2.946315 5 Li px 134 -2.856688 7 Li pz - 132 -2.823069 7 Li px 76 2.730457 5 Li pz - 99 1.385496 6 Li px 101 -1.382456 6 Li pz + 14 21.654655 1 Li s 73 -21.199312 5 Li s + 131 -21.194151 7 Li s 102 20.807612 6 Li s + 98 -6.929899 6 Li s 10 -6.564153 1 Li s + 69 4.281174 5 Li s 127 4.250754 7 Li s + 33 4.173523 2 H s 53 4.158627 4 H s - Vector 36 Occ=0.000000D+00 E=-4.771158D-03 - MO Center= 6.2D-02, 4.5D-01, 7.0D-02, r^2= 5.3D+01 + Vector 36 Occ=0.000000D+00 E=-5.014555D-03 + MO Center= 1.2D-03, 1.7D-01, 2.5D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.146832 1 Li s 73 -21.581595 5 Li s - 131 -21.614904 7 Li s 102 21.135697 6 Li s - 98 -7.218380 6 Li s 10 -6.773381 1 Li s - 69 4.536105 5 Li s 127 4.540429 7 Li s - 33 4.166792 2 H s 53 4.170005 4 H s + 105 3.761316 6 Li pz 17 -3.709325 1 Li pz + 103 -3.709772 6 Li px 15 3.655375 1 Li px + 74 2.891437 5 Li px 132 -2.837942 7 Li px + 134 -2.835495 7 Li pz 76 2.782498 5 Li pz + 101 -1.383987 6 Li pz 99 1.366565 6 Li px - Vector 37 Occ=0.000000D+00 E=-3.654842D-03 - MO Center= 3.5D-02, 2.0D+00, 5.0D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-3.477873D-03 + MO Center= 4.7D-02, 2.1D+00, 6.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.750132 5 Li s 127 -7.755083 7 Li s - 33 4.043756 2 H s 53 -4.027531 4 H s - 71 -2.879203 5 Li py 129 2.858380 7 Li py - 130 2.330360 7 Li pz 70 -2.278328 5 Li px - 72 2.190864 5 Li pz 128 -2.170560 7 Li px + 69 7.633794 5 Li s 127 -7.648426 7 Li s + 53 -4.057195 4 H s 33 4.033362 2 H s + 131 2.923373 7 Li s 71 -2.873471 5 Li py + 73 -2.853388 5 Li s 129 2.852003 7 Li py + 130 2.294465 7 Li pz 70 -2.241568 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.142712D-03 - MO Center= -1.7D-02, -3.6D-03, -2.5D-02, r^2= 4.5D+01 + Vector 38 Occ=0.000000D+00 E=-9.316171D-04 + MO Center= -6.9D-03, 8.1D-02, -2.2D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.026450 5 Li s 127 5.001882 7 Li s - 33 -3.421760 2 H s 53 -3.433762 4 H s - 43 -2.067407 3 H s 150 -1.969914 8 H s - 130 -1.715096 7 Li pz 70 -1.687835 5 Li px - 72 1.683554 5 Li pz 14 1.663040 1 Li s + 69 5.122084 5 Li s 127 5.131336 7 Li s + 33 -3.399153 2 H s 53 -3.394045 4 H s + 43 -2.060380 3 H s 14 2.008526 1 Li s + 150 -1.978570 8 H s 130 -1.746774 7 Li pz + 70 -1.710348 5 Li px 72 1.695109 5 Li pz - Vector 39 Occ=0.000000D+00 E= 6.159893D-04 - MO Center= -4.5D-03, -3.4D-01, -7.4D-03, r^2= 4.5D+01 + Vector 39 Occ=0.000000D+00 E= 8.336753D-04 + MO Center= -8.0D-03, -3.5D-01, -9.3D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.678722 1 Li s 102 -11.498715 6 Li s - 16 -4.125470 1 Li py 104 3.892643 6 Li py - 103 3.828757 6 Li px 105 3.783029 6 Li pz - 15 3.698786 1 Li px 17 3.621387 1 Li pz - 98 2.193575 6 Li s 10 -2.010847 1 Li s + 14 12.975699 1 Li s 102 -12.948692 6 Li s + 16 -4.125317 1 Li py 103 4.001962 6 Li px + 105 3.959246 6 Li pz 15 3.868487 1 Li px + 104 3.834523 6 Li py 17 3.785502 1 Li pz + 98 2.114243 6 Li s 10 -1.992661 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.391287D-02 - MO Center= 4.0D-02, -2.0D-01, 3.9D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.421907D-02 + MO Center= 2.8D-02, -1.9D-01, 2.6D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.291003 1 Li s 102 -92.718349 6 Li s - 10 17.111981 1 Li s 98 -15.660199 6 Li s - 15 11.929319 1 Li px 17 11.773336 1 Li pz - 103 11.096605 6 Li px 105 10.879341 6 Li pz - 16 7.112607 1 Li py 104 -7.124020 6 Li py + 14 98.998118 1 Li s 102 -95.233288 6 Li s + 10 17.315361 1 Li s 98 -16.352575 6 Li s + 15 11.971652 1 Li px 17 11.817309 1 Li pz + 103 11.324469 6 Li px 105 11.108461 6 Li pz + 104 -7.375350 6 Li py 16 7.037659 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.462220D-02 - MO Center= -5.9D-02, -2.0D+00, -6.8D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.476826D-02 + MO Center= -5.6D-02, -2.1D+00, -6.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 36.485154 6 Li s 73 -22.154802 5 Li s - 131 -22.170066 7 Li s 14 8.867152 1 Li s - 98 7.354861 6 Li s 69 -6.973282 5 Li s - 127 -6.971538 7 Li s 104 4.361908 6 Li py - 75 3.984176 5 Li py 133 3.963430 7 Li py + 102 31.810130 6 Li s 73 -22.091466 5 Li s + 131 -22.090774 7 Li s 14 13.417380 1 Li s + 69 -6.942285 5 Li s 127 -6.942467 7 Li s + 98 6.464124 6 Li s 104 4.012004 6 Li py + 75 3.962971 5 Li py 133 3.942008 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.532018D-02 - MO Center= 4.9D-03, -3.9D-01, 3.0D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.553668D-02 + MO Center= 4.1D-03, -4.0D-01, 2.4D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.971470 6 Li pz 13 -0.962880 1 Li pz - 99 -0.957279 6 Li px 11 0.948028 1 Li px - 105 -0.903977 6 Li pz 17 0.887771 1 Li pz - 103 0.888330 6 Li px 15 -0.872165 1 Li px - 128 0.720234 7 Li px 72 -0.711617 5 Li pz + 101 0.978457 6 Li pz 13 -0.966711 1 Li pz + 99 -0.961559 6 Li px 11 0.952837 1 Li px + 105 -0.911485 6 Li pz 17 0.904392 1 Li pz + 103 0.898866 6 Li px 15 -0.888922 1 Li px + 128 0.713525 7 Li px 72 -0.702199 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.292400D-02 - MO Center= 7.7D-03, 1.2D+00, 1.7D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.303962D-02 + MO Center= 1.3D-02, 1.2D+00, 1.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.918873 5 Li s 131 -17.859937 7 Li s - 33 -3.942382 2 H s 53 3.930336 4 H s - 127 3.906351 7 Li s 69 -3.875332 5 Li s - 76 3.418235 5 Li pz 134 3.400484 7 Li pz - 74 -3.352150 5 Li px 132 -3.361340 7 Li px + 73 17.320644 5 Li s 131 -16.998979 7 Li s + 127 4.147338 7 Li s 69 -4.003202 5 Li s + 33 -3.957159 2 H s 53 3.907273 4 H s + 76 3.348251 5 Li pz 134 3.304820 7 Li pz + 74 -3.281703 5 Li px 132 -3.266635 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.370226D-02 - MO Center= 1.3D-02, 8.2D-01, 1.7D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.330836D-02 + MO Center= 1.3D-02, 8.0D-01, 1.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.981136 1 Li s 102 18.849146 6 Li s - 73 -18.698574 5 Li s 131 -18.757979 7 Li s - 69 -7.788608 5 Li s 127 -7.771025 7 Li s - 98 5.056399 6 Li s 10 4.929056 1 Li s - 104 3.361347 6 Li py 16 3.286299 1 Li py + 14 18.082345 1 Li s 102 17.909359 6 Li s + 131 -17.956471 7 Li s 73 -17.639310 5 Li s + 69 -7.872739 5 Li s 127 -7.794518 7 Li s + 98 5.229416 6 Li s 10 5.156475 1 Li s + 71 3.227633 5 Li py 104 3.216148 6 Li py - Vector 45 Occ=0.000000D+00 E= 3.758361D-02 - MO Center= -1.3D-02, -1.1D+00, -1.8D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.760296D-02 + MO Center= -1.8D-02, -1.1D+00, -2.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.255299 1 Li s 102 -36.119964 6 Li s - 10 8.882838 1 Li s 98 -8.917604 6 Li s - 15 4.015281 1 Li px 17 3.954712 1 Li pz - 103 3.922105 6 Li px 105 3.844787 6 Li pz - 11 3.133972 1 Li px 13 3.094015 1 Li pz + 14 36.237819 1 Li s 102 -36.130083 6 Li s + 10 8.861787 1 Li s 98 -8.874990 6 Li s + 15 3.994803 1 Li px 17 3.941274 1 Li pz + 103 3.909366 6 Li px 105 3.840459 6 Li pz + 11 3.129462 1 Li px 13 3.091150 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.363562D-02 - MO Center= 3.2D-03, 2.3D-01, 1.7D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.337671D-02 + MO Center= 1.3D-02, 2.1D-01, 3.2D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.122972 5 Li s 131 -28.147401 7 Li s - 33 -6.054781 2 H s 53 6.051502 4 H s - 75 -4.208629 5 Li py 133 4.182453 7 Li py - 134 3.266976 7 Li pz 74 -3.191614 5 Li px - 76 3.084839 5 Li pz 132 -3.054152 7 Li px + 73 27.799526 5 Li s 131 -27.796602 7 Li s + 33 -6.121295 2 H s 53 6.128877 4 H s + 75 -4.152690 5 Li py 133 4.117936 7 Li py + 134 3.247888 7 Li pz 74 -3.178649 5 Li px + 76 3.064035 5 Li pz 132 -3.034954 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.557786D-02 - MO Center= 2.5D-02, 9.4D-01, 1.5D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.539539D-02 + MO Center= 1.1D-02, 9.0D-01, 2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.834917 5 Li s 131 -4.752352 7 Li s - 14 4.695628 1 Li s 102 4.328621 6 Li s - 43 3.961835 3 H s 150 3.784333 8 H s - 98 -1.967966 6 Li s 71 -1.938204 5 Li py - 129 -1.947052 7 Li py 10 -1.859236 1 Li s + 131 -5.303020 7 Li s 73 -5.226203 5 Li s + 14 5.113716 1 Li s 102 4.860054 6 Li s + 43 3.936776 3 H s 150 3.782866 8 H s + 98 -1.996486 6 Li s 10 -1.917477 1 Li s + 129 -1.864750 7 Li py 71 -1.852008 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.376437D-02 - MO Center= 8.3D-03, 2.2D-01, 9.0D-03, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.376452D-02 + MO Center= 1.0D-02, 2.3D-01, 1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.800828 5 Li s 127 10.799392 7 Li s - 102 -7.974611 6 Li s 14 -6.738196 1 Li s - 73 6.038561 5 Li s 131 6.053599 7 Li s - 43 -3.336558 3 H s 150 -3.240153 8 H s - 33 -2.773805 2 H s 53 -2.779044 4 H s + 69 10.849185 5 Li s 127 10.848648 7 Li s + 102 -7.845864 6 Li s 14 -6.961542 1 Li s + 73 6.089668 5 Li s 131 6.085576 7 Li s + 43 -3.298780 3 H s 150 -3.220850 8 H s + 33 -2.856929 2 H s 53 -2.856730 4 H s - Vector 49 Occ=0.000000D+00 E= 6.688470D-02 - MO Center= -1.3D-01, -1.9D+00, -1.4D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.649483D-02 + MO Center= -7.9D-02, -2.0D+00, -8.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.268401 5 Li s 131 -10.265005 7 Li s - 69 -8.143928 5 Li s 127 8.133583 7 Li s - 33 3.288104 2 H s 53 -3.287160 4 H s - 13 -2.553446 1 Li pz 11 2.512830 1 Li px - 101 -2.370182 6 Li pz 99 2.330384 6 Li px + 73 9.725356 5 Li s 131 -9.725884 7 Li s + 69 -7.954867 5 Li s 127 7.954003 7 Li s + 33 3.224832 2 H s 53 -3.223948 4 H s + 13 -2.506990 1 Li pz 11 2.468288 1 Li px + 101 -2.428124 6 Li pz 99 2.390350 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.053442D-02 - MO Center= 7.6D-02, -1.7D-01, 9.5D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.061516D-02 + MO Center= 3.8D-02, -1.7D-01, 2.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.286266 6 Li px 105 2.286932 6 Li pz - 99 2.212805 6 Li px 101 -2.202473 6 Li pz - 17 -2.128419 1 Li pz 15 2.060163 1 Li px - 13 2.016305 1 Li pz 11 -1.944202 1 Li px - 132 -1.731755 7 Li px 128 1.710922 7 Li px + 105 2.275523 6 Li pz 103 -2.216905 6 Li px + 101 -2.182380 6 Li pz 17 -2.169936 1 Li pz + 15 2.158304 1 Li px 99 2.120899 6 Li px + 11 -2.050147 1 Li px 13 2.056876 1 Li pz + 132 -1.675939 7 Li px 74 1.653233 5 Li px - Vector 51 Occ=0.000000D+00 E= 7.086794D-02 - MO Center= -1.7D-02, -2.2D-01, -3.8D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.090834D-02 + MO Center= -2.7D-02, -2.3D-01, -1.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.958587 1 Li s 102 -29.593898 6 Li s - 10 -21.346444 1 Li s 98 21.188359 6 Li s - 11 -3.592819 1 Li px 13 -3.528247 1 Li pz - 99 -3.476147 6 Li px 100 3.490505 6 Li py - 101 -3.430893 6 Li pz 12 -3.313177 1 Li py + 14 30.209515 1 Li s 102 -30.024676 6 Li s + 10 -21.526261 1 Li s 98 21.508521 6 Li s + 11 -3.615103 1 Li px 13 -3.589537 1 Li pz + 99 -3.541288 6 Li px 100 3.530806 6 Li py + 101 -3.451377 6 Li pz 12 -3.283665 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.664810D-02 - MO Center= -7.7D-04, -9.4D-01, -4.8D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.607394D-02 + MO Center= -7.2D-03, -8.3D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.102383 6 Li s 33 8.044816 2 H s - 53 8.045319 4 H s 73 7.458937 5 Li s - 131 7.442847 7 Li s 14 -7.071534 1 Li s - 69 -4.122811 5 Li s 127 -4.120754 7 Li s - 67 1.739104 5 Li py 125 1.737824 7 Li py + 33 8.617999 2 H s 53 8.620608 4 H s + 102 -4.670752 6 Li s 73 4.182674 5 Li s + 131 4.175768 7 Li s 14 -3.946921 1 Li s + 10 -2.230453 1 Li s 43 -1.796431 3 H s + 67 1.718817 5 Li py 125 1.720156 7 Li py - Vector 53 Occ=0.000000D+00 E= 7.882454D-02 - MO Center= -1.5D-02, -3.4D-01, -1.6D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.860226D-02 + MO Center= -1.7D-02, -4.4D-01, -1.9D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 21.700317 6 Li s 73 -20.864265 5 Li s - 131 -20.864091 7 Li s 14 20.198443 1 Li s - 69 19.002873 5 Li s 127 18.997873 7 Li s - 98 -18.788372 6 Li s 10 -17.494455 1 Li s - 43 -6.991901 3 H s 150 -6.850926 8 H s + 102 22.133130 6 Li s 73 -21.548559 5 Li s + 131 -21.543630 7 Li s 14 21.176511 1 Li s + 69 19.068769 5 Li s 127 19.069372 7 Li s + 98 -18.253720 6 Li s 10 -17.449026 1 Li s + 43 -6.716153 3 H s 150 -6.570181 8 H s - Vector 54 Occ=0.000000D+00 E= 8.028971D-02 - MO Center= -1.1D-02, -1.1D+00, -1.7D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.044924D-02 + MO Center= -1.2D-02, -1.1D+00, -1.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.584849 1 Li s 102 -14.554878 6 Li s - 10 -10.135089 1 Li s 98 8.340258 6 Li s - 43 -3.285552 3 H s 15 3.072852 1 Li px - 17 3.012069 1 Li pz 103 2.953569 6 Li px - 11 -2.910022 1 Li px 105 2.907448 6 Li pz + 14 16.943544 1 Li s 102 -15.499892 6 Li s + 10 -9.854030 1 Li s 98 8.628534 6 Li s + 15 3.127266 1 Li px 17 3.072313 1 Li pz + 43 -3.078178 3 H s 103 3.056780 6 Li px + 105 3.017364 6 Li pz 11 -2.872908 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.217048D-02 - MO Center= 1.1D-03, -1.1D-01, -1.9D-05, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.153389D-02 + MO Center= -4.6D-04, -7.1D-02, -1.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.698280 5 Li s 131 -16.717703 7 Li s - 134 2.731663 7 Li pz 33 2.713927 2 H s - 53 -2.716207 4 H s 74 -2.686864 5 Li px - 76 2.654744 5 Li pz 132 -2.624740 7 Li px - 127 1.566632 7 Li s 69 -1.557409 5 Li s + 73 16.296740 5 Li s 131 -16.291038 7 Li s + 33 2.917153 2 H s 53 -2.925186 4 H s + 134 2.652695 7 Li pz 74 -2.604954 5 Li px + 76 2.596684 5 Li pz 132 -2.558559 7 Li px + 69 -1.716902 5 Li s 127 1.713129 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.724380D-02 - MO Center= 6.0D-03, 7.9D-01, 1.2D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.809138D-02 + MO Center= 8.9D-03, 7.9D-01, 1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.171452 5 Li s 131 -14.161367 7 Li s - 69 -8.018049 5 Li s 127 8.022519 7 Li s - 33 -4.797356 2 H s 53 4.787880 4 H s - 71 2.537396 5 Li py 129 -2.520914 7 Li py - 134 2.154569 7 Li pz 74 -2.110307 5 Li px + 73 13.916519 5 Li s 131 -13.914632 7 Li s + 69 -7.983034 5 Li s 127 8.001205 7 Li s + 33 -4.772047 2 H s 53 4.771270 4 H s + 71 2.552163 5 Li py 129 -2.538436 7 Li py + 134 2.120123 7 Li pz 75 -2.088607 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.012748D-01 - MO Center= 2.2D-03, 1.0D+00, 6.7D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.014597D-01 + MO Center= 6.1D-03, 1.1D+00, 1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.794513 3 H s 150 -9.455609 8 H s - 14 7.307627 1 Li s 102 -6.911115 6 Li s - 149 2.551447 8 H s 42 -2.484113 3 H s - 98 2.073398 6 Li s 10 -1.488534 1 Li s - 15 1.355747 1 Li px 17 1.336134 1 Li pz + 43 9.817267 3 H s 150 -9.545601 8 H s + 14 7.661091 1 Li s 102 -7.460794 6 Li s + 149 2.567217 8 H s 42 -2.517236 3 H s + 98 1.978231 6 Li s 10 -1.522546 1 Li s + 15 1.385716 1 Li px 17 1.362634 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.098436D-01 - MO Center= 2.7D-02, -1.7D-01, 2.4D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.094560D-01 + MO Center= 2.3D-02, -9.3D-02, 2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.253271 5 Li s 127 -10.237336 7 Li s - 14 9.644564 1 Li s 102 9.154512 6 Li s - 73 -9.035197 5 Li s 131 -9.054799 7 Li s - 33 5.884150 2 H s 53 5.890676 4 H s - 150 4.662821 8 H s 43 4.525437 3 H s + 69 10.551856 5 Li s 127 10.547503 7 Li s + 14 -9.034193 1 Li s 102 -8.680423 6 Li s + 73 8.496152 5 Li s 131 8.498321 7 Li s + 33 -5.889008 2 H s 53 -5.890936 4 H s + 150 -4.695234 8 H s 43 -4.579173 3 H s - Vector 59 Occ=0.000000D+00 E= 1.299202D-01 - MO Center= -1.8D-02, -3.7D-01, -2.0D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.303429D-01 + MO Center= -1.6D-02, -4.0D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.996426 6 Li s 14 45.630962 1 Li s - 10 9.772406 1 Li s 98 -9.707650 6 Li s - 15 5.371432 1 Li px 17 5.301627 1 Li pz - 103 5.293688 6 Li px 105 5.188457 6 Li pz - 104 -3.732478 6 Li py 6 -3.383871 1 Li s + 102 -46.442758 6 Li s 14 46.177795 1 Li s + 10 10.042095 1 Li s 98 -10.006067 6 Li s + 15 5.408853 1 Li px 17 5.340054 1 Li pz + 103 5.316569 6 Li px 105 5.213778 6 Li pz + 104 -3.763576 6 Li py 6 -3.497974 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.455061D-01 - MO Center= 6.5D-03, -4.6D-02, 5.5D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.445977D-01 + MO Center= 3.5D-03, -5.8D-02, 3.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.865586 1 Li s 73 -4.720453 5 Li s - 131 -4.719876 7 Li s 102 4.636185 6 Li s - 65 2.452611 5 Li s 123 2.450397 7 Li s - 96 -2.376192 6 Li py 8 -2.294558 1 Li py - 126 -2.168990 7 Li pz 66 -2.131750 5 Li px + 14 5.156454 1 Li s 73 -4.875444 5 Li s + 131 -4.872746 7 Li s 102 4.664871 6 Li s + 65 2.411710 5 Li s 123 2.412592 7 Li s + 96 -2.331336 6 Li py 8 -2.272565 1 Li py + 126 -2.159270 7 Li pz 66 -2.120647 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.788637D-01 - MO Center= -4.3D-03, -6.2D-01, -7.2D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.792370D-01 + MO Center= -7.0D-03, -6.4D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.126719 6 Li s 73 -8.331301 5 Li s - 131 -8.333092 7 Li s 14 8.067207 1 Li s - 69 -5.141971 5 Li s 127 -5.138922 7 Li s - 98 4.109372 6 Li s 10 3.825598 1 Li s - 100 2.383717 6 Li py 12 2.259503 1 Li py + 102 8.915681 6 Li s 14 8.456996 1 Li s + 73 -8.412045 5 Li s 131 -8.418639 7 Li s + 69 -5.124889 5 Li s 127 -5.123777 7 Li s + 98 3.989571 6 Li s 10 3.828255 1 Li s + 100 2.376477 6 Li py 12 2.271689 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.914855D-01 - MO Center= 7.4D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.910627D-01 + MO Center= 8.7D-03, 5.1D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.841231 5 Li dxy 145 -0.832514 7 Li dyz - 142 -0.819567 7 Li dxy 87 0.801737 5 Li dyz - 88 0.395623 5 Li dzz 141 -0.392093 7 Li dxx - 83 -0.358423 5 Li dxx 146 0.354852 7 Li dzz - 97 -0.298288 6 Li pz 95 0.294720 6 Li px + 84 0.838711 5 Li dxy 145 -0.828947 7 Li dyz + 142 -0.817174 7 Li dxy 87 0.799703 5 Li dyz + 88 0.397681 5 Li dzz 141 -0.394037 7 Li dxx + 83 -0.359779 5 Li dxx 146 0.355940 7 Li dzz + 97 -0.290986 6 Li pz 9 0.287449 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.084361D-01 - MO Center= -2.8D-02, -6.4D-01, -3.1D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.088367D-01 + MO Center= -2.4D-02, -6.4D-01, -2.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.790234 6 Li s 14 3.740614 1 Li s - 42 2.636137 3 H s 149 -2.611365 8 H s - 98 2.474026 6 Li s 10 -2.221137 1 Li s - 150 -1.059931 8 H s 43 1.049911 3 H s - 27 -0.774088 1 Li dyy 26 -0.764973 1 Li dxz + 102 -4.086898 6 Li s 14 4.053675 1 Li s + 42 2.640340 3 H s 149 -2.619539 8 H s + 98 2.460687 6 Li s 10 -2.272800 1 Li s + 150 -1.061418 8 H s 43 1.053244 3 H s + 114 0.788747 6 Li dxz 26 -0.784586 1 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.119086D-01 - MO Center= -5.0D-04, 3.4D-01, 2.1D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.120512D-01 + MO Center= 2.2D-03, 3.3D-01, 3.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.497536 5 Li s 131 -4.495688 7 Li s - 33 -3.886651 2 H s 53 3.887299 4 H s - 65 -0.929080 5 Li s 123 0.928877 7 Li s - 67 0.912472 5 Li py 125 -0.908833 7 Li py - 144 0.884247 7 Li dyy 86 -0.879427 5 Li dyy + 73 4.438524 5 Li s 131 -4.441603 7 Li s + 33 -3.922212 2 H s 53 3.926712 4 H s + 65 -0.935285 5 Li s 123 0.934373 7 Li s + 67 0.906224 5 Li py 125 -0.904097 7 Li py + 86 -0.877338 5 Li dyy 144 0.881656 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.185086D-01 - MO Center= -1.7D-02, -3.9D-01, -1.9D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.181855D-01 + MO Center= -1.4D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.649938 1 Li dyz 25 0.636046 1 Li dxy - 9 0.590240 1 Li pz 7 -0.577277 1 Li px - 116 0.575418 6 Li dyz 113 -0.571269 6 Li dxy - 97 -0.565211 6 Li pz 95 0.555571 6 Li px - 83 0.489636 5 Li dxx 88 -0.491368 5 Li dzz + 28 0.640333 1 Li dyz 25 -0.625837 1 Li dxy + 9 -0.597510 1 Li pz 7 0.589392 1 Li px + 97 0.581124 6 Li pz 116 -0.580130 6 Li dyz + 113 0.574883 6 Li dxy 95 -0.571908 6 Li px + 83 -0.490313 5 Li dxx 88 0.488695 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.342475D-01 - MO Center= 3.0D-03, -5.1D-01, 6.8D-04, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.330713D-01 + MO Center= 8.2D-06, -5.1D-01, -2.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.343397 5 Li s 131 -7.341082 7 Li s - 33 -5.243197 2 H s 53 5.244979 4 H s - 32 -2.023118 2 H s 52 2.024684 4 H s - 69 -1.783138 5 Li s 127 1.784937 7 Li s - 65 -1.594285 5 Li s 123 1.592572 7 Li s + 73 7.334124 5 Li s 131 -7.338318 7 Li s + 33 -5.305383 2 H s 53 5.314034 4 H s + 32 -2.022377 2 H s 52 2.029460 4 H s + 69 -1.878750 5 Li s 127 1.880337 7 Li s + 65 -1.630266 5 Li s 123 1.628325 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.444328D-01 - MO Center= 2.1D-02, -3.8D-01, 1.8D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.448469D-01 + MO Center= 1.7D-02, -3.5D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.463006 6 Li s 10 6.397293 1 Li s - 32 -5.833659 2 H s 52 -5.834605 4 H s - 69 -4.846961 5 Li s 127 -4.846356 7 Li s - 33 -3.070189 2 H s 53 -3.068957 4 H s - 6 2.258623 1 Li s 125 -2.264247 7 Li py + 10 6.451249 1 Li s 98 6.460763 6 Li s + 32 -5.807274 2 H s 52 -5.806060 4 H s + 69 -4.869068 5 Li s 127 -4.863559 7 Li s + 33 -3.014952 2 H s 53 -3.014876 4 H s + 125 -2.555122 7 Li py 67 -2.541684 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.587107D-01 - MO Center= -1.4D-03, -3.7D-02, -1.9D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.581901D-01 + MO Center= -5.5D-03, -9.6D-02, -6.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.306476 5 Li s 131 -8.297082 7 Li s - 14 8.249995 1 Li s 102 8.246398 6 Li s - 65 3.524647 5 Li s 123 3.520830 7 Li s - 126 -2.719359 7 Li pz 66 -2.666675 5 Li px - 68 2.652281 5 Li pz 96 -2.615776 6 Li py + 14 8.092725 1 Li s 73 -8.033200 5 Li s + 131 -8.036372 7 Li s 102 7.876560 6 Li s + 65 3.448135 5 Li s 123 3.449747 7 Li s + 126 -2.870191 7 Li pz 66 -2.815007 5 Li px + 68 2.791951 5 Li pz 69 2.783168 5 Li s - Vector 69 Occ=0.000000D+00 E= 2.692473D-01 - MO Center= -3.8D-02, -9.3D-01, -4.1D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.688026D-01 + MO Center= -2.1D-02, -9.2D-01, -2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.679658 1 Li s 102 -30.693359 6 Li s - 6 -7.520425 1 Li s 94 7.488124 6 Li s - 7 -5.986002 1 Li px 9 -5.900449 1 Li pz - 95 -5.907059 6 Li px 97 -5.804321 6 Li pz - 15 3.396461 1 Li px 17 3.352867 1 Li pz + 14 30.887123 1 Li s 102 -30.923397 6 Li s + 6 -7.676544 1 Li s 94 7.667088 6 Li s + 7 -6.046885 1 Li px 9 -5.958911 1 Li pz + 95 -5.979458 6 Li px 97 -5.872963 6 Li pz + 15 3.406253 1 Li px 17 3.363196 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.718700D-01 - MO Center= 1.1D-02, 9.5D-02, 1.1D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.712537D-01 + MO Center= -1.9D-03, 1.0D-01, -1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.955982 5 Li s 127 6.955919 7 Li s - 10 -3.140197 1 Li s 98 -2.902805 6 Li s - 102 -2.730528 6 Li s 33 -2.608717 2 H s - 53 -2.609881 4 H s 43 -2.432895 3 H s - 150 -2.342441 8 H s 32 -1.670369 2 H s + 69 6.684159 5 Li s 127 6.683729 7 Li s + 10 -2.827804 1 Li s 98 -2.695850 6 Li s + 33 -2.682322 2 H s 53 -2.684111 4 H s + 43 -2.327780 3 H s 150 -2.243447 8 H s + 102 -2.137204 6 Li s 32 -1.892375 2 H s - Vector 71 Occ=0.000000D+00 E= 2.814718D-01 - MO Center= -8.4D-03, 7.7D-01, -3.4D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.802749D-01 + MO Center= 7.8D-03, 7.9D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.849706 5 Li s 131 -5.846399 7 Li s - 69 4.023604 5 Li s 127 -4.025845 7 Li s - 33 -1.978754 2 H s 53 1.980754 4 H s - 72 1.715049 5 Li pz 128 -1.692204 7 Li px - 130 1.598797 7 Li pz 70 -1.570271 5 Li px + 73 5.724778 5 Li s 131 -5.729411 7 Li s + 69 3.961535 5 Li s 127 -3.963606 7 Li s + 33 -2.060452 2 H s 53 2.059388 4 H s + 72 1.671698 5 Li pz 128 -1.646861 7 Li px + 130 1.643991 7 Li pz 70 -1.615373 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.834426D-01 - MO Center= 1.6D-02, -6.2D-01, 1.3D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.844208D-01 + MO Center= -3.5D-03, -6.6D-01, -6.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.020186 1 Li dxx 29 -1.019176 1 Li dzz - 112 1.014643 6 Li dxx 117 -1.014968 6 Li dzz - 73 0.961538 5 Li s 131 -0.948879 7 Li s - 69 0.651629 5 Li s 70 -0.644218 5 Li px - 130 0.638404 7 Li pz 127 -0.634770 7 Li s + 112 1.043718 6 Li dxx 117 -1.045073 6 Li dzz + 24 1.037994 1 Li dxx 29 -1.036665 1 Li dzz + 70 -0.458594 5 Li px 130 0.454745 7 Li pz + 141 0.358507 7 Li dxx 88 -0.355972 5 Li dzz + 146 -0.340550 7 Li dzz 9 -0.338330 1 Li pz - Vector 73 Occ=0.000000D+00 E= 3.020071D-01 - MO Center= -6.4D-03, 5.2D-01, -4.1D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.015496D-01 + MO Center= -2.4D-03, 5.2D-01, 1.6D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.177909 1 Li s 73 -7.330308 5 Li s - 131 -7.321353 7 Li s 102 6.082978 6 Li s - 65 4.280856 5 Li s 123 4.277533 7 Li s - 96 -3.550831 6 Li py 8 -3.496802 1 Li py - 126 -3.240557 7 Li pz 33 -3.170250 2 H s + 14 7.734586 1 Li s 73 -7.266295 5 Li s + 131 -7.263374 7 Li s 102 6.395460 6 Li s + 65 4.289341 5 Li s 123 4.288725 7 Li s + 96 -3.569988 6 Li py 8 -3.513649 1 Li py + 126 -3.294696 7 Li pz 66 -3.231893 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.119232D-01 - MO Center= 2.4D-02, 1.2D-01, 2.5D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.114829D-01 + MO Center= 2.0D-02, 1.3D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.774041 6 Li s 14 17.864091 1 Li s - 94 3.659185 6 Li s 6 -3.379731 1 Li s - 95 -3.232787 6 Li px 97 -3.178154 6 Li pz - 7 -3.103818 1 Li px 9 -3.055205 1 Li pz - 114 2.341857 6 Li dxz 26 -2.317285 1 Li dxz + 102 -18.032909 6 Li s 14 17.403918 1 Li s + 94 3.605985 6 Li s 6 -3.386905 1 Li s + 95 -3.131625 6 Li px 97 -3.078998 6 Li pz + 7 -3.037406 1 Li px 9 -2.990022 1 Li pz + 26 -2.297994 1 Li dxz 114 2.298493 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.243533D-01 - MO Center= -2.4D-02, -2.3D-01, -2.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.249157D-01 + MO Center= -2.2D-02, -2.5D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.433466 1 Li s 102 -14.477678 6 Li s - 98 7.439783 6 Li s 10 -7.319724 1 Li s - 149 -2.776705 8 H s 42 2.659170 3 H s - 6 -2.419424 1 Li s 7 -2.347119 1 Li px - 9 -2.318667 1 Li pz 95 -2.326702 6 Li px + 102 -15.341766 6 Li s 14 15.238112 1 Li s + 98 7.455489 6 Li s 10 -7.313582 1 Li s + 149 -2.673161 8 H s 42 2.585683 3 H s + 6 -2.529670 1 Li s 7 -2.442353 1 Li px + 95 -2.433991 6 Li px 9 -2.407835 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.334171D-01 - MO Center= -1.6D-03, -2.6D-01, -1.7D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.345175D-01 + MO Center= -3.9D-03, -2.8D-01, -5.7D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.116782 5 Li s 131 -11.107429 7 Li s - 97 -3.031752 6 Li pz 95 2.989223 6 Li px - 9 -2.965496 1 Li pz 7 2.927066 1 Li px - 32 2.432232 2 H s 52 -2.434761 4 H s - 67 2.312630 5 Li py 125 -2.287718 7 Li py + 73 10.791255 5 Li s 131 -10.786048 7 Li s + 97 -2.939562 6 Li pz 9 -2.910994 1 Li pz + 95 2.889897 6 Li px 7 2.863640 1 Li px + 67 2.314255 5 Li py 125 -2.292856 7 Li py + 32 2.257175 2 H s 52 -2.259035 4 H s - Vector 77 Occ=0.000000D+00 E= 3.371667D-01 - MO Center= 1.4D-02, 3.6D-02, 1.4D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.369744D-01 + MO Center= 1.4D-02, 5.1D-02, 1.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.095304 1 Li s 69 4.769279 5 Li s - 127 4.762182 7 Li s 73 -4.618508 5 Li s - 131 -4.613951 7 Li s 102 4.340548 6 Li s - 10 -3.922140 1 Li s 43 -3.741973 3 H s - 150 -3.527503 8 H s 98 -3.503934 6 Li s + 14 4.800402 1 Li s 69 4.743412 5 Li s + 127 4.748379 7 Li s 73 -4.328513 5 Li s + 131 -4.346966 7 Li s 102 4.078730 6 Li s + 10 -3.938305 1 Li s 43 -3.738902 3 H s + 150 -3.539802 8 H s 98 -3.445864 6 Li s - Vector 78 Occ=0.000000D+00 E= 3.505042D-01 - MO Center= -1.1D-03, 9.0D-01, 4.2D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.495455D-01 + MO Center= 8.3D-03, 9.1D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.927749 5 Li s 131 -6.926479 7 Li s - 32 -5.759349 2 H s 52 5.758240 4 H s - 67 3.868255 5 Li py 125 -3.859958 7 Li py - 65 -3.707646 5 Li s 123 3.707344 7 Li s - 69 -2.446469 5 Li s 127 2.448019 7 Li s + 73 6.729298 5 Li s 131 -6.738559 7 Li s + 32 -5.835436 2 H s 52 5.835654 4 H s + 67 3.892532 5 Li py 125 -3.888491 7 Li py + 65 -3.753854 5 Li s 123 3.754425 7 Li s + 69 -2.381454 5 Li s 127 2.377713 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.653466D-01 - MO Center= -5.5D-02, -4.2D-01, -4.7D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.656779D-01 + MO Center= -3.2D-02, -4.7D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.771187 7 Li s 73 7.718771 5 Li s - 69 -3.792883 5 Li s 127 3.785400 7 Li s - 65 -2.388499 5 Li s 123 2.390986 7 Li s - 68 -1.823105 5 Li pz 124 1.793125 7 Li px - 126 -1.751578 7 Li pz 66 1.720950 5 Li px + 73 7.830579 5 Li s 131 -7.768527 7 Li s + 69 -3.751317 5 Li s 127 3.758047 7 Li s + 65 -2.406433 5 Li s 123 2.407292 7 Li s + 68 -1.816576 5 Li pz 124 1.795775 7 Li px + 126 -1.787551 7 Li pz 66 1.753705 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.682264D-01 - MO Center= 9.4D-03, -2.9D-01, 2.2D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.677321D-01 + MO Center= 1.7D-03, -3.0D-01, 3.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.682173 6 Li s 14 8.189899 1 Li s - 73 -8.206878 5 Li s 131 -8.158031 7 Li s - 33 3.354126 2 H s 53 3.361615 4 H s - 32 -3.009285 2 H s 52 -3.001885 4 H s - 98 -2.810212 6 Li s 67 -2.678425 5 Li py + 102 8.699516 6 Li s 14 8.429927 1 Li s + 73 -8.285498 5 Li s 131 -8.325055 7 Li s + 33 3.373596 2 H s 53 3.366745 4 H s + 32 -3.068638 2 H s 52 -3.075621 4 H s + 67 -2.773357 5 Li py 125 -2.780377 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.729287D-01 - MO Center= 1.9D-02, 5.9D-01, 1.2D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.732217D-01 + MO Center= 1.5D-02, -6.2D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.178303 6 Li s 14 6.860480 1 Li s - 131 -6.812824 7 Li s 73 -6.746185 5 Li s - 42 2.881001 3 H s 149 2.860953 8 H s - 125 -2.042403 7 Li py 67 -2.031182 5 Li py - 6 -1.541925 1 Li s 32 1.526840 2 H s + 101 -1.226548 6 Li pz 99 1.207378 6 Li px + 13 1.174591 1 Li pz 11 -1.157954 1 Li px + 9 -1.137391 1 Li pz 7 1.120449 1 Li px + 97 1.045584 6 Li pz 95 -1.030104 6 Li px + 105 0.995507 6 Li pz 103 -0.982524 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.733187D-01 - MO Center= 3.5D-02, -5.9D-01, 4.0D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.739559D-01 + MO Center= 1.4D-02, 5.9D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.246475 6 Li pz 99 1.233611 6 Li px - 7 1.188503 1 Li px 9 -1.148144 1 Li pz - 13 1.146570 1 Li pz 11 -1.130436 1 Li px - 105 1.053849 6 Li pz 95 -1.048099 6 Li px - 97 1.006965 6 Li pz 103 -0.982076 6 Li px + 102 7.005112 6 Li s 14 6.877791 1 Li s + 73 -6.702047 5 Li s 131 -6.712283 7 Li s + 42 2.740357 3 H s 149 2.731524 8 H s + 67 -1.882342 5 Li py 125 -1.887823 7 Li py + 32 1.660879 2 H s 52 1.649729 4 H s - Vector 83 Occ=0.000000D+00 E= 3.874424D-01 - MO Center= -1.3D-02, -2.0D-01, -1.5D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.875060D-01 + MO Center= -1.2D-02, -2.5D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.332033 1 Li s 102 -12.197559 6 Li s - 10 2.256156 1 Li s 98 -2.121541 6 Li s - 15 1.969309 1 Li px 103 1.964170 6 Li px - 17 1.934385 1 Li pz 105 1.929489 6 Li pz - 12 1.765966 1 Li py 100 -1.727562 6 Li py + 14 12.793122 1 Li s 102 -12.715744 6 Li s + 10 2.166930 1 Li s 98 -2.096109 6 Li s + 15 2.014468 1 Li px 103 2.012603 6 Li px + 17 1.981469 1 Li pz 105 1.983130 6 Li pz + 12 1.748017 1 Li py 100 -1.731955 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.964812D-01 - MO Center= -9.7D-03, -4.4D-01, -1.1D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.965886D-01 + MO Center= -9.8D-03, -4.1D-01, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.355686 2 H s 53 3.353428 4 H s - 6 2.414785 1 Li s 94 2.347095 6 Li s - 102 -2.326605 6 Li s 14 -1.745436 1 Li s - 73 1.699847 5 Li s 131 1.705666 7 Li s - 42 1.422736 3 H s 24 -1.372655 1 Li dxx + 33 3.360352 2 H s 53 3.364441 4 H s + 6 2.405043 1 Li s 94 2.349504 6 Li s + 102 -2.270223 6 Li s 14 -1.932368 1 Li s + 73 1.767739 5 Li s 131 1.762285 7 Li s + 42 1.389822 3 H s 24 -1.356289 1 Li dxx - Vector 85 Occ=0.000000D+00 E= 4.011333D-01 - MO Center= -2.0D-02, -1.2D+00, -2.6D-02, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.013592D-01 + MO Center= -2.0D-02, -1.1D+00, -2.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.809603 1 Li s 98 -9.855051 6 Li s - 11 2.583831 1 Li px 13 2.540719 1 Li pz - 99 2.549070 6 Li px 8 2.521756 1 Li py - 101 2.508535 6 Li pz 96 -2.455523 6 Li py - 94 -2.338822 6 Li s 6 2.179446 1 Li s + 10 9.995099 1 Li s 98 -10.033391 6 Li s + 11 2.614156 1 Li px 8 2.578133 1 Li py + 99 2.590193 6 Li px 13 2.571677 1 Li pz + 101 2.547361 6 Li pz 96 -2.508280 6 Li py + 94 -2.208549 6 Li s 6 2.112032 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.098700D-01 - MO Center= -1.2D-02, -2.2D-01, -1.3D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.098904D-01 + MO Center= -7.4D-03, -2.3D-01, -7.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.084006 2 H s 52 -6.081185 4 H s - 33 -2.359229 2 H s 53 2.358776 4 H s - 9 -2.249699 1 Li pz 7 2.211929 1 Li px - 97 -2.210545 6 Li pz 95 2.175604 6 Li px - 73 1.662755 5 Li s 131 -1.663355 7 Li s + 32 6.351427 2 H s 52 -6.358800 4 H s + 9 -2.275843 1 Li pz 7 2.241036 1 Li px + 97 -2.246190 6 Li pz 95 2.207404 6 Li px + 33 -2.142477 2 H s 53 2.136789 4 H s + 73 1.351591 5 Li s 131 -1.346810 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.217400D-01 - MO Center= 6.3D-03, 5.8D-01, 1.3D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.210555D-01 + MO Center= 8.7D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.765467 5 Li px 124 -1.736764 7 Li px - 126 -1.742247 7 Li pz 68 1.707583 5 Li pz - 28 -1.227616 1 Li dyz 116 1.229268 6 Li dyz - 25 1.209019 1 Li dxy 113 -1.206733 6 Li dxy - 97 1.186882 6 Li pz 95 -1.168591 6 Li px + 66 1.755486 5 Li px 124 -1.733501 7 Li px + 126 -1.726503 7 Li pz 68 1.705354 5 Li pz + 116 1.233323 6 Li dyz 28 -1.217228 1 Li dyz + 113 -1.213131 6 Li dxy 25 1.199040 1 Li dxy + 97 1.194877 6 Li pz 95 -1.175390 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.283170D-01 - MO Center= -1.4D-02, -4.2D-01, -1.6D-02, r^2= 8.8D+00 + Vector 88 Occ=0.000000D+00 E= 4.282795D-01 + MO Center= -8.6D-03, -3.3D-01, -1.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.843214 2 H s 52 -4.847191 4 H s - 73 -3.488962 5 Li s 131 3.490619 7 Li s - 33 3.313995 2 H s 53 -3.313672 4 H s - 67 -2.149813 5 Li py 125 2.147674 7 Li py - 86 1.721538 5 Li dyy 144 -1.713933 7 Li dyy + 32 4.351751 2 H s 52 -4.363445 4 H s + 73 -3.526911 5 Li s 131 3.540719 7 Li s + 33 3.466666 2 H s 53 -3.468452 4 H s + 67 -2.177877 5 Li py 125 2.170739 7 Li py + 86 1.729911 5 Li dyy 144 -1.714973 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.328160D-01 - MO Center= 2.6D-01, -1.4D-03, 2.5D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.323322D-01 + MO Center= 1.2D-01, -1.4D-02, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.242102 8 H s 69 3.943062 5 Li s - 127 3.947105 7 Li s 98 -3.773244 6 Li s - 14 3.525750 1 Li s 42 -2.891642 3 H s - 150 -2.770623 8 H s 102 -2.370508 6 Li s - 66 -1.858609 5 Li px 126 -1.831266 7 Li pz + 149 4.038707 8 H s 14 3.699372 1 Li s + 42 -3.428581 3 H s 102 -3.104963 6 Li s + 98 -2.374056 6 Li s 66 -1.831475 5 Li px + 126 -1.806488 7 Li pz 69 1.732438 5 Li s + 127 1.728252 7 Li s 150 -1.723209 8 H s - Vector 90 Occ=0.000000D+00 E= 4.334114D-01 - MO Center= -2.4D-01, 4.0D-01, -2.3D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.334586D-01 + MO Center= -1.1D-01, 4.1D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.751737 5 Li s 127 10.744409 7 Li s - 10 -7.122356 1 Li s 98 -6.233014 6 Li s - 43 -5.493577 3 H s 150 -4.639160 8 H s - 42 2.922454 3 H s 130 -2.434196 7 Li pz - 70 -2.396210 5 Li px 12 -2.067021 1 Li py + 69 11.263536 5 Li s 127 11.261878 7 Li s + 10 -7.248314 1 Li s 98 -6.848312 6 Li s + 43 -5.526272 3 H s 150 -5.086707 8 H s + 130 -2.431428 7 Li pz 70 -2.389795 5 Li px + 72 2.203077 5 Li pz 42 2.181345 3 H s - Vector 91 Occ=0.000000D+00 E= 4.508884D-01 - MO Center= -3.2D-02, -6.7D-01, -3.6D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.511121D-01 + MO Center= -2.2D-02, -6.8D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.282024 1 Li pz 97 3.274544 6 Li pz - 7 3.220557 1 Li px 95 -3.213327 6 Li px - 116 2.138378 6 Li dyz 113 -2.093909 6 Li dxy - 25 2.072150 1 Li dxy 28 -2.079810 1 Li dyz - 84 -1.669272 5 Li dxy 142 1.667359 7 Li dxy + 9 -3.294552 1 Li pz 97 3.285821 6 Li pz + 7 3.244370 1 Li px 95 -3.235920 6 Li px + 116 2.163142 6 Li dyz 113 -2.112130 6 Li dxy + 28 -2.062637 1 Li dyz 25 2.044156 1 Li dxy + 142 1.675905 7 Li dxy 84 -1.649405 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.534429D-01 - MO Center= -1.4D-02, -2.7D-01, -1.4D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.546034D-01 + MO Center= -6.6D-03, -2.8D-01, -8.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.591693 3 H s 149 2.407129 8 H s - 8 2.003412 1 Li py 68 -1.991351 5 Li pz - 126 1.991306 7 Li pz 96 1.952823 6 Li py - 66 1.924437 5 Li px 124 -1.927290 7 Li px - 88 -1.759686 5 Li dzz 141 -1.731472 7 Li dxx + 42 2.519869 3 H s 149 2.361885 8 H s + 8 1.982158 1 Li py 96 1.968734 6 Li py + 68 -1.941299 5 Li pz 126 1.930946 7 Li pz + 124 -1.918800 7 Li px 66 1.908169 5 Li px + 10 -1.804969 1 Li s 98 -1.801987 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.667810D-01 - MO Center= 2.1D-02, -2.3D-01, 1.8D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.677490D-01 + MO Center= 5.4D-03, -2.3D-01, 4.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.575775 5 Li s 131 -4.571276 7 Li s - 32 3.583458 2 H s 52 -3.584383 4 H s - 67 -3.422267 5 Li py 125 3.407692 7 Li py - 69 -2.995298 5 Li s 127 2.986356 7 Li s - 86 2.474250 5 Li dyy 144 -2.461200 7 Li dyy + 73 4.486316 5 Li s 131 -4.483768 7 Li s + 32 3.583371 2 H s 52 -3.582680 4 H s + 67 -3.441263 5 Li py 125 3.425178 7 Li py + 69 -3.005182 5 Li s 127 3.005779 7 Li s + 86 2.473457 5 Li dyy 144 -2.462372 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.806268D-01 - MO Center= -4.4D-02, -6.9D-01, -4.8D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.796907D-01 + MO Center= -2.5D-02, -6.7D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.680959 2 H s 52 4.682184 4 H s - 33 -3.753688 2 H s 53 -3.755647 4 H s - 10 3.688038 1 Li s 98 3.456274 6 Li s - 102 -2.655012 6 Li s 73 2.427954 5 Li s - 131 2.429930 7 Li s 14 -2.362166 1 Li s + 32 4.726836 2 H s 52 4.733698 4 H s + 33 -3.742352 2 H s 53 -3.740249 4 H s + 10 3.380285 1 Li s 98 3.250542 6 Li s + 102 -2.546855 6 Li s 14 -2.413171 1 Li s + 42 2.395530 3 H s 73 2.393862 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.864982D-01 - MO Center= 1.3D-02, -2.6D-01, 1.1D-02, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.869365D-01 + MO Center= -5.2D-03, -2.2D-01, -6.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.300985 6 Li py 8 4.189981 1 Li py - 14 -3.656244 1 Li s 102 3.485901 6 Li s - 43 2.974552 3 H s 150 -2.703850 8 H s - 114 2.649136 6 Li dxz 115 -2.487545 6 Li dyy - 26 -2.438052 1 Li dxz 27 2.244923 1 Li dyy + 8 4.235742 1 Li py 96 -4.205170 6 Li py + 14 -3.846651 1 Li s 102 3.791719 6 Li s + 43 3.072058 3 H s 150 -2.905982 8 H s + 114 2.506737 6 Li dxz 115 -2.461740 6 Li dyy + 26 -2.347261 1 Li dxz 27 2.311334 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.367644D-01 - MO Center= 7.5D-02, 4.7D-01, 7.6D-02, r^2= 9.3D+00 + Vector 96 Occ=0.000000D+00 E= 5.382187D-01 + MO Center= 1.6D-01, 3.6D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.778330 3 H s 149 -4.745676 8 H s - 150 4.268947 8 H s 95 -4.190803 6 Li px - 94 4.147159 6 Li s 97 -4.120390 6 Li pz - 43 -4.026209 3 H s 6 -3.922625 1 Li s - 7 -3.798958 1 Li px 9 -3.736220 1 Li pz + 102 5.888013 6 Li s 73 -4.589967 5 Li s + 131 -4.588653 7 Li s 67 -3.607420 5 Li py + 96 -3.594640 6 Li py 125 -3.577188 7 Li py + 14 3.283858 1 Li s 8 -3.242259 1 Li py + 126 -3.116676 7 Li pz 66 -3.054135 5 Li px + + Vector 97 Occ=0.000000D+00 E= 5.393745D-01 + MO Center= -1.3D-01, 4.4D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 4.613789 8 H s 14 -4.487691 1 Li s + 43 4.482228 3 H s 7 4.379116 1 Li px + 42 -4.372312 3 H s 6 4.330663 1 Li s + 9 4.316001 1 Li pz 94 -3.604422 6 Li s + 95 3.239751 6 Li px 97 3.193589 6 Li pz + + Vector 98 Occ=0.000000D+00 E= 6.001676D-01 + MO Center= -2.5D-03, -2.0D-01, -3.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.360352 1 Li s 102 -21.117321 6 Li s + 7 -5.633738 1 Li px 9 -5.555927 1 Li pz + 95 -5.483741 6 Li px 97 -5.383183 6 Li pz + 6 -4.807117 1 Li s 94 4.786715 6 Li s + 10 3.217428 1 Li s 98 -3.224763 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.354269D-01 + MO Center= 6.1D-03, 4.1D-01, 8.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.617879 5 Li s 131 -11.629382 7 Li s + 126 -4.056484 7 Li pz 66 3.972455 5 Li px + 68 -3.896118 5 Li pz 124 3.852780 7 Li px + 67 3.567367 5 Li py 125 -3.528807 7 Li py + 143 -2.766394 7 Li dxz 85 2.749082 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.657423D-01 + MO Center= -2.9D-04, -2.6D-02, -3.8D-04, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.678055 6 Li s 14 8.606445 1 Li s + 73 -8.438212 5 Li s 131 -8.426956 7 Li s + 65 4.218485 5 Li s 123 4.219602 7 Li s + 96 -3.700708 6 Li py 8 -3.541036 1 Li py + 126 -2.911945 7 Li pz 66 -2.865147 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.069692D-01 + MO Center= 2.5D-02, 9.5D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.839144 2 H s 52 -3.842854 4 H s + 67 -2.483703 5 Li py 125 2.471663 7 Li py + 73 -1.987188 5 Li s 131 1.984863 7 Li s + 86 1.626627 5 Li dyy 144 -1.611734 7 Li dyy + 145 -1.550210 7 Li dyz 84 1.519021 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.402173D-01 + MO Center= 3.8D-03, 1.2D-01, 4.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.059432 1 Li s 94 3.038283 6 Li s + 42 2.734166 3 H s 149 2.633495 8 H s + 102 1.879352 6 Li s 69 -1.842114 5 Li s + 127 -1.841150 7 Li s 32 -1.790627 2 H s + 52 -1.786630 4 H s 68 -1.748383 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.541469D-01 + MO Center= -3.1D-02, -3.1D-01, -2.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.047664 1 Li pz 7 1.031237 1 Li px + 97 1.020078 6 Li pz 95 -1.004911 6 Li px + 24 0.879717 1 Li dxx 29 -0.882169 1 Li dzz + 112 0.804587 6 Li dxx 117 -0.801617 6 Li dzz + 116 0.687056 6 Li dyz 113 -0.667908 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.600016D-01 + MO Center= 1.1D-02, -6.4D-01, 8.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.547830 2 H s 52 -2.550941 4 H s + 97 -0.857700 6 Li pz 95 0.843553 6 Li px + 69 0.800081 5 Li s 127 -0.801167 7 Li s + 9 -0.765179 1 Li pz 7 0.753806 1 Li px + 112 -0.736017 6 Li dxx 117 0.734826 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.679222D-01 + MO Center= -8.4D-03, -6.7D-01, -1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.326661 6 Li s 10 2.264679 1 Li s + 94 1.439735 6 Li s 6 -1.429045 1 Li s + 43 -1.366217 3 H s 102 1.347164 6 Li s + 150 1.353152 8 H s 14 -1.299153 1 Li s + 115 -1.072702 6 Li dyy 27 1.027299 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.140805D-01 + MO Center= 1.2D-02, 7.0D-01, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.680431 3 H pz 156 0.676289 8 H pz + 47 0.668515 3 H px 154 -0.664253 8 H px + 29 0.615665 1 Li dzz 24 -0.612561 1 Li dxx + 9 0.583345 1 Li pz 112 -0.582782 6 Li dxx + 117 0.583540 6 Li dzz 7 -0.572975 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.612770D-01 + MO Center= 2.0D-02, 8.8D-01, 2.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.614813 6 Li s 73 -2.498369 5 Li s + 131 -2.497264 7 Li s 14 2.467403 1 Li s + 43 -1.657290 3 H s 150 -1.591343 8 H s + 33 1.398832 2 H s 53 1.379674 4 H s + 6 1.185305 1 Li s 94 1.161710 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.676142D-01 + MO Center= -6.2D-03, -2.5D-01, -8.3D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.382450 2 H s 52 -4.396093 4 H s + 65 2.113488 5 Li s 123 -2.112560 7 Li s + 53 1.826749 4 H s 33 -1.809885 2 H s + 67 -1.297453 5 Li py 125 1.282048 7 Li py + 85 -1.220362 5 Li dxz 143 1.224208 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.837176D-01 + MO Center= -8.1D-03, -3.9D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.469539 5 Li s 127 2.468913 7 Li s + 6 -2.011702 1 Li s 94 -1.975280 6 Li s + 14 1.490914 1 Li s 73 -1.370753 5 Li s + 131 -1.370275 7 Li s 10 -1.231433 1 Li s + 98 -1.237012 6 Li s 102 1.142770 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.015446D+00 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.610533 6 Li s 14 12.522069 1 Li s + 42 2.981711 3 H s 149 -2.920990 8 H s + 7 -2.113326 1 Li px 9 -2.087176 1 Li pz + 95 -2.060151 6 Li px 97 -2.019252 6 Li pz + 96 1.679826 6 Li py 15 1.502704 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.085510D+00 + MO Center= 4.3D-03, 1.7D-02, 4.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.538411 2 H s 52 4.539059 4 H s + 65 -4.077952 5 Li s 123 -4.077558 7 Li s + 69 2.226195 5 Li s 127 2.226952 7 Li s + 10 -2.102437 1 Li s 98 -2.110070 6 Li s + 149 1.789519 8 H s 42 1.771552 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.098609D+00 + MO Center= -1.4D-02, -8.2D-01, -1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.234184 6 Li dxz 20 1.214645 1 Li dxz + 69 -1.137225 5 Li s 127 -1.137703 7 Li s + 65 -1.011417 5 Li s 123 -1.009978 7 Li s + 26 -0.978281 1 Li dxz 114 -0.965584 6 Li dxz + 14 0.871987 1 Li s 146 0.851603 7 Li dzz + + Vector 113 Occ=0.000000D+00 E= 1.147123D+00 + MO Center= 6.2D-03, 3.6D-01, 7.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.509361 1 Li s 102 -7.536000 6 Li s + 6 2.818162 1 Li s 94 -2.652842 6 Li s + 41 2.489958 3 H s 148 -2.486534 8 H s + 10 1.831740 1 Li s 98 -1.696263 6 Li s + 27 -1.322961 1 Li dyy 24 -1.299068 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.159985D+00 + MO Center= -6.8D-03, -6.7D-01, -9.3D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.721615 1 Li dyz 19 0.706711 1 Li dxy + 110 0.700668 6 Li dyz 107 -0.693754 6 Li dxy + 28 0.510873 1 Li dyz 116 -0.506882 6 Li dyz + 25 -0.501432 1 Li dxy 113 0.500876 6 Li dxy + 136 -0.474498 7 Li dxy 81 0.468487 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.167390D+00 + MO Center= 8.3D-03, -3.1D-02, 6.6D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.156230 6 Li s 6 4.005958 1 Li s + 14 -3.563929 1 Li s 73 3.233695 5 Li s + 131 3.229959 7 Li s 102 -2.915927 6 Li s + 98 2.790537 6 Li s 65 -2.664547 5 Li s + 123 -2.657750 7 Li s 10 2.623997 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.176363D+00 + MO Center= -1.2D-02, 4.9D-02, -1.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.899212 5 Li s 123 -4.902577 7 Li s + 69 2.566961 5 Li s 127 -2.569318 7 Li s + 73 -2.254560 5 Li s 131 2.258701 7 Li s + 141 1.302050 7 Li dxx 88 -1.294118 5 Li dzz + 83 -1.276058 5 Li dxx 146 1.263343 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.180045D+00 + MO Center= -2.5D-03, 4.3D-01, -1.1D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.493915 6 Li s 14 4.205697 1 Li s + 10 2.351504 1 Li s 98 -2.227377 6 Li s + 148 1.428962 8 H s 41 -1.417550 3 H s + 6 1.258451 1 Li s 94 -1.059656 6 Li s + 150 1.041871 8 H s 43 -1.014327 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.215351D+00 + MO Center= 2.5D-03, -1.5D-01, 2.1D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.056616 6 Li dyz 97 1.030693 6 Li pz + 113 -1.035435 6 Li dxy 95 -1.013593 6 Li px + 28 -0.990275 1 Li dyz 25 0.980140 1 Li dxy + 9 -0.970100 1 Li pz 7 0.956266 1 Li px + 142 0.888417 7 Li dxy 87 -0.878963 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218289D+00 + MO Center= 3.1D-03, 1.7D-01, 4.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.817980 2 H s 53 -1.822022 4 H s + 32 1.341619 2 H s 52 -1.344167 4 H s + 126 -1.180584 7 Li pz 66 1.159490 5 Li px + 68 -1.130976 5 Li pz 124 1.114681 7 Li px + 143 -1.041345 7 Li dxz 85 1.034916 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.246420D+00 + MO Center= -1.6D-02, -9.4D-01, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.982477 6 Li s 14 6.901893 1 Li s + 94 4.010486 6 Li s 6 -3.989714 1 Li s + 98 3.047262 6 Li s 10 -3.031810 1 Li s + 7 -1.787429 1 Li px 9 -1.766637 1 Li pz + 95 -1.731715 6 Li px 96 1.707135 6 Li py + + Vector 121 Occ=0.000000D+00 E= 1.254537D+00 + MO Center= 1.2D-02, 5.7D-01, 1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.344434 5 Li s 127 5.344545 7 Li s + 65 3.028233 5 Li s 123 3.029781 7 Li s + 98 -2.960749 6 Li s 10 -2.891617 1 Li s + 43 -2.886954 3 H s 150 -2.814449 8 H s + 32 2.413777 2 H s 52 2.414278 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290870D+00 + MO Center= -1.6D-02, -2.8D-01, -1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.471187 2 H s 53 2.470418 4 H s + 14 1.718435 1 Li s 32 -1.525559 2 H s + 52 -1.524595 4 H s 73 -1.528156 5 Li s + 131 -1.529442 7 Li s 10 -1.485930 1 Li s + 98 -1.423886 6 Li s 102 1.341282 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.308732D+00 + MO Center= 6.4D-02, 7.5D-01, 7.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.624658 8 H pz 154 0.615244 8 H px + 77 0.599554 5 Li dxx 140 -0.596358 7 Li dzz + 82 -0.585108 5 Li dzz 135 0.584423 7 Li dxx + 49 0.502037 3 H pz 47 -0.495247 3 H px + 65 -0.301388 5 Li s 123 0.297953 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.313191D+00 + MO Center= -4.9D-02, 2.5D-01, -4.6D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.419852 5 Li s 123 -1.419908 7 Li s + 79 -0.919370 5 Li dxz 137 0.909072 7 Li dxz + 69 -0.896354 5 Li s 127 0.894452 7 Li s + 33 -0.784139 2 H s 53 0.783855 4 H s + 32 0.717939 2 H s 52 -0.719021 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.320934D+00 + MO Center= 6.3D-03, -4.5D-01, 1.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.778400 1 Li s 102 -3.766697 6 Li s + 94 1.371654 6 Li s 6 -1.282886 1 Li s + 96 1.082726 6 Li py 8 -1.015272 1 Li py + 7 -0.644122 1 Li px 9 -0.640683 1 Li pz + 95 -0.625641 6 Li px 97 -0.610334 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.358660D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.389793 1 Li s 94 -6.380384 6 Li s + 115 2.323379 6 Li dyy 27 -2.283264 1 Li dyy + 98 -1.751613 6 Li s 10 1.723547 1 Li s + 114 -1.557432 6 Li dxz 26 1.508375 1 Li dxz + 29 -1.425480 1 Li dzz 24 -1.398262 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.387401D+00 + MO Center= 2.1D-03, -5.4D-01, -2.7D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.581817 6 Li dxx 111 -0.579320 6 Li dzz + 18 0.576085 1 Li dxx 23 -0.577652 1 Li dzz + 78 0.514997 5 Li dxy 139 -0.506492 7 Li dyz + 136 -0.502624 7 Li dxy 81 0.493262 5 Li dyz + 37 -0.477974 2 H px 57 0.470490 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.398262D+00 + MO Center= -4.9D-03, -1.1D-01, -2.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.213749 1 Li s 131 -1.142961 7 Li s + 73 -1.136956 5 Li s 98 1.130471 6 Li s + 10 1.115023 1 Li s 102 1.115956 6 Li s + 69 -1.020602 5 Li s 127 -1.020314 7 Li s + 32 1.003567 2 H s 52 1.004022 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.456097D+00 + MO Center= 1.3D-02, -3.9D-01, -4.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.392965 7 Li s 73 4.255997 5 Li s + 123 -2.508300 7 Li s 65 2.274304 5 Li s + 33 -1.449040 2 H s 53 1.449687 4 H s + 144 1.407211 7 Li dyy 146 1.341443 7 Li dzz + 86 -1.300154 5 Li dyy 141 1.300902 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.456437D+00 + MO Center= -4.0D-02, -3.2D-01, 1.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.086141 1 Li s 94 3.095133 6 Li s + 65 2.500088 5 Li s 123 2.264962 7 Li s + 69 -1.885133 5 Li s 127 -1.805562 7 Li s + 73 1.615124 5 Li s 98 1.528924 6 Li s + 10 1.504773 1 Li s 14 -1.440368 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.485669D+00 + MO Center= -1.1D-03, -1.9D-02, -4.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.125177 5 Li s 123 -2.117887 7 Li s + 80 -1.053236 5 Li dyy 138 1.044017 7 Li dyy + 83 -0.947461 5 Li dxx 88 -0.941036 5 Li dzz + 146 0.945189 7 Li dzz 141 0.937114 7 Li dxx + 86 -0.874092 5 Li dyy 144 0.869548 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.549528D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.416870 3 H s 148 -6.422878 8 H s + 47 2.838205 3 H px 154 2.848389 8 H px + 49 2.793214 3 H pz 156 2.804904 8 H pz + 43 -2.180730 3 H s 150 2.129746 8 H s + 149 -1.648150 8 H s 42 1.613653 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.588684D+00 + MO Center= -5.8D-03, 1.3D-01, -4.9D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.229889 5 Li s 123 13.231737 7 Li s + 6 10.768815 1 Li s 94 10.618988 6 Li s + 86 -4.868731 5 Li dyy 144 -4.868156 7 Li dyy + 88 -4.568122 5 Li dzz 83 -4.544097 5 Li dxx + 141 -4.561214 7 Li dxx 146 -4.553301 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.648385D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.496402 5 Li s 123 -16.493894 7 Li s + 86 -6.575392 5 Li dyy 144 6.564703 7 Li dyy + 83 -6.251290 5 Li dxx 146 6.269308 7 Li dzz + 88 -6.230620 5 Li dzz 141 6.219546 7 Li dxx + 61 -3.091385 5 Li s 119 3.090791 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.693115D+00 + MO Center= -2.2D-02, -5.7D-01, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.281061 1 Li s 94 14.090547 6 Li s + 65 -8.914666 5 Li s 123 -8.921217 7 Li s + 27 -5.779368 1 Li dyy 115 -5.774331 6 Li dyy + 24 -5.567703 1 Li dxx 29 -5.571913 1 Li dzz + 112 -5.444698 6 Li dxx 117 -5.441740 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.726222D+00 + MO Center= -7.9D-03, -1.2D+00, -1.3D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.580951 1 Li s 102 -14.639886 6 Li s + 94 -13.996515 6 Li s 6 13.751575 1 Li s + 112 6.567903 6 Li dxx 117 6.540699 6 Li dzz + 24 -6.491665 1 Li dxx 29 -6.469516 1 Li dzz + 115 6.046049 6 Li dyy 27 -5.899771 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.453089D+00 + MO Center= -4.0D-03, -1.7D-01, 5.9D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.568728 2 H s 52 2.559130 4 H s + 31 -1.859877 2 H s 51 -1.853046 4 H s + 14 -1.545397 1 Li s 73 1.546798 5 Li s + 102 -1.550437 6 Li s 131 1.539613 7 Li s + 33 -1.378408 2 H s 53 -1.373848 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.486950D+00 + MO Center= -1.5D-02, -8.1D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.269757 2 H s 52 -3.276775 4 H s + 31 -2.153829 2 H s 51 2.155687 4 H s + 73 1.869922 5 Li s 131 -1.867571 7 Li s + 30 1.168852 2 H s 50 -1.169726 4 H s + 33 -1.152320 2 H s 53 1.151949 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.519894D+00 + MO Center= 2.5D-02, 8.7D-01, 2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.761600 8 H s 42 1.749183 3 H s + 69 1.638476 5 Li s 127 1.636764 7 Li s + 102 -1.587963 6 Li s 131 1.489497 7 Li s + 73 1.481257 5 Li s 14 -1.464897 1 Li s + 6 -1.255151 1 Li s 148 -1.206042 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.619216D+00 + MO Center= 3.4D-02, 1.6D+00, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.092853 3 H s 148 -4.060437 8 H s + 42 -2.693505 3 H s 149 2.629051 8 H s + 14 2.432331 1 Li s 102 -2.371849 6 Li s + 43 1.835260 3 H s 150 -1.795354 8 H s + 94 1.322132 6 Li s 6 -1.220250 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.477318D+00 + MO Center= -1.9D-02, -8.7D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.706075 6 Li s 14 -1.693364 1 Li s + 6 1.590032 1 Li s 94 -1.576790 6 Li s + 98 1.032375 6 Li s 10 -1.017294 1 Li s + 34 -0.658997 2 H px 54 -0.657560 4 H px + 36 -0.647783 2 H pz 56 -0.647440 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.497012D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666402 2 H px 54 -0.662125 4 H px + 56 -0.656597 4 H pz 36 0.650329 2 H pz + 37 -0.598999 2 H px 57 0.594286 4 H px + 59 0.590271 4 H pz 97 0.588058 6 Li pz + 39 -0.583595 2 H pz 9 -0.577642 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519066D+00 + MO Center= -1.9D-02, -9.0D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.474944 5 Li s 123 -1.477513 7 Li s + 73 -0.988760 5 Li s 131 0.990703 7 Li s + 35 -0.843178 2 H py 55 0.844508 4 H py + 38 0.833513 2 H py 58 -0.835062 4 H py + 67 -0.573025 5 Li py 125 0.572200 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.540398D+00 + MO Center= -1.5D-02, -8.7D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.429762 5 Li s 123 1.424918 7 Li s + 32 -0.959510 2 H s 52 -0.961544 4 H s + 35 0.896333 2 H py 55 0.900446 4 H py + 58 -0.891229 4 H py 38 -0.886787 2 H py + 10 0.772092 1 Li s 98 0.764194 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.587437D+00 + MO Center= -1.7D-02, -8.4D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.770410 2 H s 52 -1.771302 4 H s + 65 1.434577 5 Li s 123 -1.436157 7 Li s + 56 0.607866 4 H pz 34 -0.596160 2 H px + 36 0.586090 2 H pz 54 -0.579161 4 H px + 59 -0.537682 4 H pz 37 0.527159 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.645498D+00 + MO Center= -6.8D-03, -3.8D-01, -7.6D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.891789 2 H s 52 1.890936 4 H s + 14 1.706768 1 Li s 102 1.707762 6 Li s + 73 -1.687647 5 Li s 131 -1.687958 7 Li s + 69 1.470356 5 Li s 127 1.470384 7 Li s + 6 -1.438566 1 Li s 94 -1.436037 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.756949D+00 + MO Center= 3.0D-02, 1.3D+00, 3.6D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.419126 5 Li s 127 1.419477 7 Li s + 14 1.171744 1 Li s 43 -1.149480 3 H s + 150 -1.107879 8 H s 10 -1.080920 1 Li s + 98 -1.082035 6 Li s 73 -1.061048 5 Li s + 131 -1.061002 7 Li s 41 -1.040519 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.098265D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.531900 5 Li s 123 -1.530393 7 Li s + 153 -0.626529 8 H pz 46 -0.620410 3 H pz + 151 0.616882 8 H px 44 0.611009 3 H px + 156 0.497618 8 H pz 49 0.494061 3 H pz + 154 -0.490230 8 H px 47 -0.486863 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.151515D+00 + MO Center= 2.9D-02, 1.3D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.547059 3 H s 149 1.530690 8 H s + 6 1.281637 1 Li s 32 1.267346 2 H s + 52 1.267118 4 H s 94 1.225126 6 Li s + 65 -1.206244 5 Li s 123 -1.206773 7 Li s + 69 1.112601 5 Li s 127 1.113137 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.223571D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.914215 6 Li s 14 3.838323 1 Li s + 152 -0.923989 8 H py 45 0.918404 3 H py + 42 0.913168 3 H s 149 -0.904290 8 H s + 48 -0.848444 3 H py 155 0.832092 8 H py + 96 0.644933 6 Li py 8 -0.574401 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.225307D+00 + MO Center= 3.6D-02, 1.6D+00, 4.3D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.674200 3 H pz 153 0.668250 8 H pz + 44 0.664459 3 H px 151 -0.658245 8 H px + 49 0.629402 3 H pz 156 -0.621673 8 H pz + 47 -0.618184 3 H px 154 0.614719 8 H px + 124 0.145676 7 Li px 68 -0.144587 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.311702D+00 + MO Center= -1.1D-03, 9.7D-03, 2.8D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.156162 5 Li s 123 2.158490 7 Li s + 94 -1.529206 6 Li s 6 -1.505490 1 Li s + 60 -0.792746 5 Li s 118 -0.793552 7 Li s + 1 0.765450 1 Li s 89 0.763034 6 Li s + 2 -0.715122 1 Li s 90 -0.710718 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.341928D+00 + MO Center= -1.8D-02, -1.1D+00, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.435626 1 Li s 94 -3.449539 6 Li s + 14 -2.692194 1 Li s 102 2.696494 6 Li s + 1 -1.145321 1 Li s 89 1.148409 6 Li s + 98 1.044157 6 Li s 2 1.032454 1 Li s + 10 -1.031363 1 Li s 90 -1.034400 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.361710D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.856351 5 Li s 123 -2.854989 7 Li s + 60 -1.104649 5 Li s 118 1.104364 7 Li s + 61 0.963245 5 Li s 119 -0.963078 7 Li s + 80 -0.687860 5 Li dyy 138 0.687848 7 Li dyy + 82 -0.675390 5 Li dzz 77 -0.671653 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404015D+00 + MO Center= -5.9D-03, -3.0D-01, -7.5D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.470241 1 Li s 94 2.449980 6 Li s + 65 2.163825 5 Li s 123 2.163589 7 Li s + 1 -0.842027 1 Li s 89 -0.841900 6 Li s + 60 -0.757758 5 Li s 118 -0.757592 7 Li s + 24 -0.700049 1 Li dxx 29 -0.699825 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.702960D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.946206 3 H s 148 -1.948547 8 H s + 42 1.204305 3 H s 149 -1.208094 8 H s + 47 1.113409 3 H px 154 1.115898 8 H px + 102 1.108441 6 Li s 49 1.095894 3 H pz + 156 1.098887 8 H pz 14 -1.079196 1 Li s alpha - beta orbital overlaps @@ -32893,82 +53809,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.988 0.988 0.999 0.999 0.999 0.999 1.000 0.959 0.802 0.991 + overlap 0.995 0.995 0.999 0.999 0.999 0.999 1.000 0.960 0.706 0.991 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.859 0.926 0.985 0.926 0.944 0.982 0.926 0.983 0.754 0.969 + overlap 0.760 0.931 0.985 0.925 0.944 0.983 0.926 0.982 0.707 0.968 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 23 22 25 27 26 28 34 29 - overlap 0.757 0.749 0.956 0.990 0.902 0.825 0.938 0.975 0.830 0.942 + overlap 0.757 0.706 0.953 0.991 0.902 0.824 0.943 0.975 0.832 0.946 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 35 39 33 37 38 36 40 - overlap 0.911 0.901 0.890 0.902 0.896 0.964 0.908 0.691 0.743 0.879 + beta 30 31 32 36 39 33 37 35 38 40 + overlap 0.911 0.897 0.895 0.901 0.895 0.982 0.922 0.761 0.747 0.881 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.942 0.987 0.983 0.897 0.937 0.894 0.988 0.892 0.843 0.980 + overlap 0.943 0.987 0.983 0.898 0.937 0.911 0.989 0.910 0.853 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.960 0.693 0.947 0.939 0.827 0.971 0.989 0.989 0.975 0.982 + overlap 0.966 0.707 0.971 0.967 0.834 0.972 0.989 0.989 0.976 0.983 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.992 0.992 0.996 0.990 0.890 0.991 0.890 + overlap 0.996 0.995 0.992 0.993 0.993 0.996 0.984 0.887 0.992 0.892 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 71 73 74 75 77 76 78 79 80 - overlap 0.959 0.956 0.905 0.802 0.880 0.990 0.985 0.983 0.994 0.984 + overlap 0.950 0.947 0.970 0.897 0.915 0.990 0.981 0.978 0.996 0.986 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 83 81 84 85 87 86 89 88 90 - overlap 0.988 0.970 0.983 0.989 0.932 0.993 0.995 0.906 0.994 0.944 + beta 81 83 82 84 85 87 86 89 88 90 + overlap 0.992 0.971 0.986 0.988 0.928 0.995 0.996 0.942 0.995 0.984 alpha 91 92 93 94 95 96 97 98 99 100 - beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.988 0.996 0.879 0.995 0.987 0.812 0.977 0.926 0.998 0.994 + beta 92 91 95 93 94 97 96 98 99 100 + overlap 0.988 0.997 0.898 0.995 0.988 0.782 0.925 0.924 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.995 0.983 0.955 0.998 0.996 0.955 0.982 0.996 0.993 0.992 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.995 0.985 0.963 0.998 0.999 0.963 0.982 0.996 0.993 0.989 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.991 0.994 0.986 0.999 0.985 0.993 0.991 0.996 0.989 0.984 + beta 111 112 113 114 115 117 116 118 119 120 + overlap 0.994 0.996 0.988 0.999 0.977 0.970 0.992 0.998 0.991 0.995 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 132 129 - overlap 0.982 0.995 0.985 0.986 0.997 0.997 0.999 0.998 0.935 0.879 + beta 121 122 123 124 125 126 127 128 130 132 + overlap 0.994 0.995 0.988 0.989 0.997 0.997 0.999 0.998 0.944 0.931 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 131 133 134 135 136 140 139 137 138 - overlap 0.850 0.982 0.999 1.000 0.999 0.993 0.985 0.752 0.758 1.000 + beta 129 131 133 134 135 136 140 139 137 138 + overlap 0.984 0.985 0.999 1.000 1.000 0.994 0.986 0.715 0.721 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.842 1.000 1.000 1.000 0.908 0.973 0.685 0.954 0.833 1.000 + overlap 0.847 1.000 1.000 0.999 0.926 0.980 0.703 0.960 0.835 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.989 0.971 0.990 0.981 0.998 0.995 + overlap 0.990 0.971 0.990 0.981 0.998 0.995 -------------------------- Expectation value of S2: @@ -32978,13 +53894,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00492988 y = -0.22872537 z = -0.00567113 + x = -0.00455705 y = -0.23363289 z = -0.00557452 moments of inertia (a.u.) ------------------ - 266.449950178609 -1.389197489289 45.685299417172 - -1.389197489289 269.285129712990 -1.132001954973 - 45.685299417172 -1.132001954973 265.044923581517 + 267.109128539871 -1.248229132422 47.296045171677 + -1.248229132422 270.504875886803 -0.963879216960 + 47.296045171677 -0.963879216960 265.556862888606 Multipole analysis of the density --------------------------------- @@ -32993,18 +53909,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.006128 -0.011955 0.027422 -0.021595 - 1 0 1 0 0.034898 -0.061317 1.648063 -1.551848 - 1 0 0 1 -0.004777 -0.014063 0.033510 -0.024224 + 1 1 0 0 -0.002136 -0.009326 0.024801 -0.017611 + 1 0 1 0 0.015440 -0.026807 1.646527 -1.604280 + 1 0 0 1 -0.002765 -0.010836 0.031263 -0.023192 - 2 2 0 0 -4.621504 -37.040984 -28.769162 61.188642 - 2 1 1 0 0.109940 -0.353843 -0.470911 0.934694 - 2 1 0 1 -2.793675 8.552581 11.437699 -22.783955 - 2 0 2 0 -4.727510 -41.100504 -34.363466 70.736460 - 2 0 1 1 0.095858 -0.326048 -0.433836 0.855742 - 2 0 0 2 -4.536092 -37.303541 -29.129836 61.897284 + 2 2 0 0 -4.713411 -37.279678 -28.937017 61.503284 + 2 1 1 0 0.099667 -0.322603 -0.439745 0.862015 + 2 1 0 1 -2.932689 8.859825 11.773697 -23.566211 + 2 0 2 0 -4.553576 -40.910357 -34.223230 70.580011 + 2 0 1 1 0.085080 -0.288280 -0.396671 0.770031 + 2 0 0 2 -4.617647 -37.573649 -29.321247 62.277249 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -33020,28 +53997,249 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.823142 -2.230976 -1.804982 -0.000008 0.000197 0.000002 - 2 h -1.801079 -1.688034 1.752907 0.000320 -0.000607 -0.000358 - 3 h -0.484794 3.106664 -0.461102 0.000508 -0.000242 0.000499 - 4 h 1.732178 -1.669565 -1.837560 -0.000344 -0.000599 0.000320 - 5 li 2.449007 1.578957 -2.429347 0.000372 0.000602 -0.000334 - 6 li 1.739140 -2.348874 1.699191 -0.000002 0.000280 -0.000009 - 7 li -2.399184 1.553934 2.495664 -0.000346 0.000608 0.000383 - 8 h 0.634638 3.039962 0.639955 -0.000500 -0.000239 -0.000504 + 1 li -1.812452 -2.233883 -1.794961 0.000246 -0.000309 0.000232 + 2 h -1.821444 -1.663290 1.777293 -0.000658 0.000804 0.000684 + 3 h -0.484953 3.091427 -0.461675 0.000862 -0.000372 0.000835 + 4 h 1.755874 -1.644477 -1.857391 0.000660 0.000818 -0.000654 + 5 li 2.462858 1.574439 -2.443913 0.000234 -0.000210 -0.000258 + 6 li 1.729140 -2.363105 1.689893 -0.000242 -0.000249 -0.000248 + 7 li -2.411734 1.549375 2.510022 -0.000245 -0.000207 0.000237 + 8 h 0.629475 3.031583 0.635457 -0.000856 -0.000275 -0.000829 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.83 | + | CPU | 0.00 | 0.44 | ---------------------------------------- - | WALL | 0.01 | 6.91 | + | WALL | 0.00 | 0.64 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -31.95897073 -4.7D-05 0.00061 0.00039 0.01696 0.04662 456.4 - +@ 7 -31.95889580 -7.9D-05 0.00021 0.00006 0.02636 0.07183 83.4 + 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 2 1.91432 0.00012 + 2 Stretch 1 4 1.91415 0.00012 + 3 Stretch 1 5 3.04921 -0.00003 + 4 Stretch 1 6 2.63016 0.00004 + 5 Stretch 1 7 3.04932 -0.00002 + 6 Stretch 2 6 1.91559 0.00012 + 7 Stretch 2 7 1.77148 -0.00020 + 8 Stretch 3 5 2.04403 -0.00001 + 9 Stretch 3 7 2.04412 -0.00001 + 10 Stretch 3 8 0.82816 -0.00021 + 11 Stretch 4 5 1.77138 -0.00020 + 12 Stretch 4 6 1.91533 0.00012 + 13 Stretch 5 6 3.04592 -0.00003 + 14 Stretch 5 8 2.04724 -0.00001 + 15 Stretch 6 7 3.04573 -0.00003 + 16 Stretch 7 8 2.04675 -0.00001 + 17 Bend 1 2 6 86.74543 -0.00009 + 18 Bend 1 2 7 111.58919 0.00004 + 19 Bend 1 4 5 111.59608 0.00004 + 20 Bend 1 4 6 86.75798 -0.00009 + 21 Bend 1 5 3 68.62537 -0.00007 + 22 Bend 1 5 4 35.71008 0.00004 + 23 Bend 1 5 6 51.12794 0.00002 + 24 Bend 1 5 8 78.91151 -0.00011 + 25 Bend 1 6 2 46.60717 0.00005 + 26 Bend 1 6 4 46.60235 0.00005 + 27 Bend 1 6 5 64.50084 -0.00001 + 28 Bend 1 6 7 64.50621 -0.00001 + 29 Bend 1 7 2 35.71438 0.00004 + 30 Bend 1 7 3 68.62212 -0.00007 + 31 Bend 1 7 6 51.12862 0.00002 + 32 Bend 1 7 8 78.91557 -0.00011 + 33 Bend 2 1 4 89.64443 0.00007 + 34 Bend 2 1 5 90.50484 0.00002 + 35 Bend 2 1 6 46.64740 0.00005 + 36 Bend 2 1 7 32.69643 -0.00008 + 37 Bend 2 6 4 89.57165 0.00007 + 38 Bend 2 6 5 90.57986 0.00002 + 39 Bend 2 6 7 32.80496 -0.00008 + 40 Bend 2 7 3 97.28295 -0.00005 + 41 Bend 2 7 6 35.86342 0.00004 + 42 Bend 2 7 8 97.06751 -0.00005 + 43 Bend 3 5 4 97.27069 -0.00005 + 44 Bend 3 5 6 78.62819 -0.00011 + 45 Bend 3 5 8 23.35707 -0.00010 + 46 Bend 3 7 6 78.63155 -0.00011 + 47 Bend 3 7 8 23.35947 -0.00010 + 48 Bend 3 8 5 78.10365 0.00005 + 49 Bend 3 8 7 78.14173 0.00005 + 50 Bend 4 1 5 32.69384 -0.00008 + 51 Bend 4 1 6 46.63967 0.00004 + 52 Bend 4 1 7 90.48743 0.00002 + 53 Bend 4 5 6 35.84746 0.00004 + 54 Bend 4 5 8 97.04410 -0.00005 + 55 Bend 4 6 5 32.79376 -0.00008 + 56 Bend 4 6 7 90.57296 0.00002 + 57 Bend 5 1 6 64.37122 -0.00001 + 58 Bend 5 1 7 74.17981 0.00006 + 59 Bend 5 3 7 128.21957 0.00015 + 60 Bend 5 3 8 78.53928 0.00005 + 61 Bend 5 4 6 111.35878 0.00003 + 62 Bend 5 6 7 74.27778 0.00006 + 63 Bend 5 8 7 127.88322 0.00015 + 64 Bend 6 1 7 64.36517 -0.00001 + 65 Bend 6 2 7 111.33162 0.00003 + 66 Bend 6 5 8 68.01301 -0.00007 + 67 Bend 6 7 8 68.02157 -0.00007 + 68 Bend 7 3 8 78.49880 0.00005 + 69 Torsion 1 2 6 4 20.20573 0.00007 + 70 Torsion 1 2 6 5 52.98444 -0.00001 + 71 Torsion 1 2 6 7 111.92809 0.00001 + 72 Torsion 1 2 7 3 -36.16859 -0.00002 + 73 Torsion 1 2 7 6 -95.10529 0.00007 + 74 Torsion 1 2 7 8 -59.71407 0.00009 + 75 Torsion 1 4 5 3 36.19935 0.00002 + 76 Torsion 1 4 5 6 95.13451 -0.00007 + 77 Torsion 1 4 5 8 59.74138 -0.00009 + 78 Torsion 1 4 6 2 -20.20740 -0.00007 + 79 Torsion 1 4 6 5 -111.94313 -0.00001 + 80 Torsion 1 4 6 7 -52.99752 0.00001 + 81 Torsion 1 5 3 7 47.41279 -0.00001 + 82 Torsion 1 5 3 8 112.66631 0.00003 + 83 Torsion 1 5 4 6 -95.13451 0.00007 + 84 Torsion 1 5 6 2 -40.00360 -0.00003 + 85 Torsion 1 5 6 4 48.30524 0.00005 + 86 Torsion 1 5 6 7 -68.83027 0.00004 + 87 Torsion 1 5 8 3 -61.12101 0.00003 + 88 Torsion 1 5 8 7 3.41312 0.00007 + 89 Torsion 1 6 2 7 -111.92809 -0.00001 + 90 Torsion 1 6 4 5 111.94313 0.00001 + 91 Torsion 1 6 5 3 71.61607 -0.00000 + 92 Torsion 1 6 5 4 -48.30524 -0.00005 + 93 Torsion 1 6 5 8 93.38610 -0.00010 + 94 Torsion 1 6 7 2 48.31428 0.00005 + 95 Torsion 1 6 7 3 -71.60931 0.00000 + 96 Torsion 1 6 7 8 -93.38421 0.00010 + 97 Torsion 1 7 2 6 95.10529 -0.00007 + 98 Torsion 1 7 3 5 -47.41199 0.00001 + 99 Torsion 1 7 3 8 -112.68335 -0.00003 + 100 Torsion 1 7 6 2 -48.31428 -0.00005 + 101 Torsion 1 7 6 4 40.00591 0.00003 + 102 Torsion 1 7 6 5 68.82366 -0.00004 + 103 Torsion 1 7 8 3 61.10436 -0.00003 + 104 Torsion 1 7 8 5 -3.41296 -0.00007 + 105 Torsion 2 1 4 5 -91.48879 0.00006 + 106 Torsion 2 1 4 6 20.22122 0.00007 + 107 Torsion 2 1 5 3 -52.45977 0.00013 + 108 Torsion 2 1 5 4 88.55498 0.00009 + 109 Torsion 2 1 5 6 40.03492 0.00003 + 110 Torsion 2 1 5 8 -30.57142 0.00004 + 111 Torsion 2 1 6 4 -151.61860 0.00007 + 112 Torsion 2 1 6 5 -117.79785 -0.00001 + 113 Torsion 2 1 6 7 -33.83474 0.00008 + 114 Torsion 2 1 7 3 141.04901 -0.00005 + 115 Torsion 2 1 7 6 48.54738 0.00005 + 116 Torsion 2 1 7 8 119.16161 0.00005 + 117 Torsion 2 6 1 4 151.61860 -0.00007 + 118 Torsion 2 6 1 5 117.79785 0.00001 + 119 Torsion 2 6 1 7 33.83474 -0.00008 + 120 Torsion 2 6 4 5 91.73573 -0.00006 + 121 Torsion 2 6 5 3 31.61246 -0.00004 + 122 Torsion 2 6 5 4 -88.30884 -0.00008 + 123 Torsion 2 6 5 8 53.38250 -0.00013 + 124 Torsion 2 6 7 3 -119.92358 -0.00005 + 125 Torsion 2 6 7 8 -141.69849 0.00005 + 126 Torsion 2 7 1 4 -88.58224 -0.00009 + 127 Torsion 2 7 1 5 -117.28261 -0.00002 + 128 Torsion 2 7 1 6 -48.54738 -0.00005 + 129 Torsion 2 7 3 5 -25.69888 0.00005 + 130 Torsion 2 7 3 8 -90.97024 0.00002 + 131 Torsion 2 7 6 4 88.32019 0.00008 + 132 Torsion 2 7 6 5 117.13794 0.00002 + 133 Torsion 2 7 8 3 92.01212 -0.00002 + 134 Torsion 2 7 8 5 27.49480 -0.00005 + 135 Torsion 3 5 1 4 -141.01475 0.00005 + 136 Torsion 3 5 1 6 -92.49470 0.00010 + 137 Torsion 3 5 1 7 -23.76692 0.00006 + 138 Torsion 3 5 4 6 -58.93516 0.00009 + 139 Torsion 3 5 6 4 119.92130 0.00005 + 140 Torsion 3 5 6 7 2.78580 0.00003 + 141 Torsion 3 5 8 7 64.53413 0.00004 + 142 Torsion 3 7 1 4 52.46677 -0.00013 + 143 Torsion 3 7 1 5 23.76640 -0.00006 + 144 Torsion 3 7 1 6 92.50163 -0.00010 + 145 Torsion 3 7 2 6 58.93670 -0.00009 + 146 Torsion 3 7 6 4 -31.60340 0.00004 + 147 Torsion 3 7 6 5 -2.78564 -0.00003 + 148 Torsion 3 7 8 5 -64.51732 -0.00003 + 149 Torsion 3 8 5 4 -92.03520 0.00002 + 150 Torsion 3 8 5 6 -113.49149 -0.00003 + 151 Torsion 3 8 7 6 113.47467 0.00003 + 152 Torsion 4 1 2 6 -20.21853 -0.00006 + 153 Torsion 4 1 2 7 91.45643 -0.00006 + 154 Torsion 4 1 5 6 -48.52005 -0.00005 + 155 Torsion 4 1 5 8 -119.12640 -0.00005 + 156 Torsion 4 1 6 5 33.82075 -0.00008 + 157 Torsion 4 1 6 7 117.78386 0.00001 + 158 Torsion 4 1 7 6 -40.03486 -0.00003 + 159 Torsion 4 1 7 8 30.57937 -0.00004 + 160 Torsion 4 5 1 6 48.52005 0.00005 + 161 Torsion 4 5 1 7 117.24783 0.00001 + 162 Torsion 4 5 3 7 25.68583 -0.00005 + 163 Torsion 4 5 3 8 90.93934 -0.00002 + 164 Torsion 4 5 6 7 -117.13550 -0.00001 + 165 Torsion 4 5 8 7 -27.50107 0.00005 + 166 Torsion 4 6 1 5 -33.82075 0.00008 + 167 Torsion 4 6 1 7 -117.78386 -0.00001 + 168 Torsion 4 6 2 7 -91.72236 0.00006 + 169 Torsion 4 6 5 8 141.69134 -0.00005 + 170 Torsion 4 6 7 8 -53.37830 0.00013 + 171 Torsion 5 1 2 6 -52.90138 0.00001 + 172 Torsion 5 1 2 7 58.77358 0.00002 + 173 Torsion 5 1 4 6 111.71001 0.00000 + 174 Torsion 5 1 6 7 83.96312 0.00008 + 175 Torsion 5 1 7 6 -68.73523 0.00004 + 176 Torsion 5 1 7 8 1.87899 0.00003 + 177 Torsion 5 3 7 6 5.09061 0.00007 + 178 Torsion 5 3 7 8 65.27136 0.00004 + 179 Torsion 5 3 8 7 -133.27106 -0.00012 + 180 Torsion 5 4 1 6 -111.71001 -0.00000 + 181 Torsion 5 4 1 7 -58.80291 -0.00002 + 182 Torsion 5 4 6 7 58.94561 0.00002 + 183 Torsion 5 6 1 7 -83.96312 -0.00008 + 184 Torsion 5 6 2 7 -58.94365 -0.00002 + 185 Torsion 5 6 7 8 -24.56055 0.00006 + 186 Torsion 5 8 3 7 133.27106 0.00012 + 187 Torsion 5 8 7 6 48.95735 -0.00001 + 188 Torsion 6 1 2 7 111.67496 0.00000 + 189 Torsion 6 1 5 8 -70.60635 0.00001 + 190 Torsion 6 1 7 8 70.61423 -0.00001 + 191 Torsion 6 2 1 7 -111.67496 -0.00000 + 192 Torsion 6 2 7 8 35.39121 0.00002 + 193 Torsion 6 4 1 7 52.90710 -0.00001 + 194 Torsion 6 4 5 8 -35.39313 -0.00002 + 195 Torsion 6 5 1 7 68.72778 -0.00004 + 196 Torsion 6 5 3 7 -5.09037 -0.00007 + 197 Torsion 6 5 3 8 60.16315 -0.00003 + 198 Torsion 6 5 8 7 -48.95736 0.00001 + 199 Torsion 6 7 3 8 -60.18075 0.00003 + 200 Torsion 7 1 5 8 -1.87857 -0.00003 + 201 Torsion 7 3 5 8 -65.25351 -0.00004 + 202 Torsion 7 6 5 8 24.55584 -0.00006 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -33074,9 +54272,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -33085,15 +54283,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -33101,7 +54299,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -33113,1954 +54311,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 447.3 - Time prior to 1st pass: 447.3 + Time after variat. SCF: 83.7 + Time prior to 1st pass: 83.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000044035068 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 14.999996027473 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589784772 -5.40D+01 3.37D-05 2.30D-06 452.0 - 2.27D-05 2.32D-06 - Grid integrated density: 15.000044059691 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9589798616 -1.38D-06 7.90D-06 2.89D-07 456.6 - 1.68D-06 9.40D-08 - Grid integrated density: 15.000044064736 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9589799719 -1.10D-07 5.14D-06 2.50D-08 461.4 - 7.83D-07 9.43D-09 + d= 0,ls=0.0,diis 1 -31.9589076551 -5.40D+01 3.56D-05 6.52D-06 84.2 + 2.07D-05 5.81D-06 + Grid integrated density: 14.999996029595 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9589118649 -4.21D-06 1.81D-05 1.46D-06 84.8 + 2.09D-06 2.57D-07 + Grid integrated density: 14.999996029584 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9589123867 -5.22D-07 1.31D-05 1.59D-07 85.3 + 2.17D-06 3.06D-08 + Grid integrated density: 14.999996030413 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9589125220 -1.35D-07 7.36D-06 2.17D-08 85.9 + 6.08D-07 3.05D-09 + Grid integrated density: 14.999996030664 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9589125333 -1.13D-08 1.25D-06 7.27D-10 86.4 + 2.22D-07 6.52D-10 + Grid integrated density: 14.999996030751 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9589125339 -6.19D-10 6.97D-07 3.14D-11 86.9 + 4.80D-08 2.43D-11 - Total DFT energy = -31.958979971950 - One electron energy = -82.890896585030 - Coulomb energy = 37.325488106701 - Exchange-Corr. energy = -8.431748031596 - Nuclear repulsion energy = 22.038176537975 + Total DFT energy = -31.958912533890 + One electron energy = -82.888944683720 + Coulomb energy = 37.324652734105 + Exchange-Corr. energy = -8.432228281962 + Nuclear repulsion energy = 22.037607697687 - Numeric. integr. density = 15.000044064736 + Numeric. integr. density = 14.999996030751 - Total iterative time = 14.1s + Total iterative time = 3.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285733D+00 - MO Center= -8.2D-01, 8.2D-01, 8.6D-01, r^2= 2.1D+00 + Vector 1 Occ=1.000000D+00 E=-2.284868D+00 + MO Center= 2.5D-01, 8.3D-01, -2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.562721 7 Li s 119 0.363902 7 Li s - 60 0.260610 5 Li s 61 0.169087 5 Li s + 60 0.477204 5 Li s 118 0.395925 7 Li s + 61 0.308903 5 Li s 119 0.256469 7 Li s + 65 0.057135 5 Li s 123 0.045669 7 Li s + 86 -0.039881 5 Li dyy 83 -0.038618 5 Li dxx + 88 -0.038656 5 Li dzz 144 -0.032038 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.285664D+00 - MO Center= 8.4D-01, 8.3D-01, -8.2D-01, r^2= 2.1D+00 + Vector 2 Occ=1.000000D+00 E=-2.284818D+00 + MO Center= -2.2D-01, 8.2D-01, 2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.562853 5 Li s 61 0.363329 5 Li s - 118 -0.260897 7 Li s 119 -0.167857 7 Li s + 118 0.477405 7 Li s 60 -0.396167 5 Li s + 119 0.308068 7 Li s 61 -0.255466 5 Li s + 123 0.066442 7 Li s 65 -0.056863 5 Li s + 144 -0.045155 7 Li dyy 146 -0.040973 7 Li dzz + 141 -0.040318 7 Li dxx 86 0.038585 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.269251D+00 - MO Center= -4.4D-01, -1.2D+00, -4.4D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.270101D+00 + MO Center= -1.5D-01, -1.2D+00, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.526803 1 Li s 2 0.340221 1 Li s - 89 0.326840 6 Li s 90 0.212367 6 Li s + 1 0.467784 1 Li s 89 0.406748 6 Li s + 2 0.302521 1 Li s 90 0.263498 6 Li s + 6 0.068433 1 Li s 94 0.063472 6 Li s + 24 -0.040607 1 Li dxx 29 -0.040616 1 Li dzz + 27 -0.040080 1 Li dyy 115 -0.035061 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.268622D+00 - MO Center= 4.0D-01, -1.2D+00, 3.8D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.269502D+00 + MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.527431 6 Li s 90 0.337957 6 Li s - 1 -0.327857 1 Li s 2 -0.208813 1 Li s - 102 0.201257 6 Li s 14 -0.199311 1 Li s + 89 0.468586 6 Li s 1 -0.407672 1 Li s + 90 0.299752 6 Li s 2 -0.260350 1 Li s + 14 -0.208749 1 Li s 102 0.209223 6 Li s + 98 0.070093 6 Li s 10 -0.066007 1 Li s + 112 -0.048192 6 Li dxx 117 -0.047860 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.702114D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.695639D-01 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229393 3 H s 148 0.228933 8 H s - 40 0.195352 3 H s 147 0.195296 8 H s - 42 0.168167 3 H s 149 0.167961 8 H s + 41 0.229049 3 H s 148 0.228749 8 H s + 40 0.195345 3 H s 147 0.195269 8 H s + 42 0.168529 3 H s 149 0.168371 8 H s + 69 0.146861 5 Li s 127 0.146867 7 Li s + 43 -0.104558 3 H s 65 0.101815 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.680961D-01 - MO Center= -1.6D-02, -7.8D-01, -2.0D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.680088D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.227991 2 H s 52 0.227980 4 H s - 6 0.203584 1 Li s 94 0.201685 6 Li s - 31 0.180950 2 H s 51 0.180943 4 H s + 32 0.229318 2 H s 52 0.229479 4 H s + 6 0.203793 1 Li s 94 0.202368 6 Li s + 31 0.180970 2 H s 51 0.181108 4 H s + 30 0.144445 2 H s 50 0.144556 4 H s + 65 0.122711 5 Li s 123 0.122616 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.191108D-01 - MO Center= -1.7D-02, -8.3D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.205885D-01 + MO Center= -1.7D-02, -8.2D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.240977 2 H s 52 -0.240986 4 H s - 31 0.204250 2 H s 51 -0.204260 4 H s - 65 -0.162740 5 Li s 123 0.162748 7 Li s - 30 0.159618 2 H s 50 -0.159625 4 H s + 32 0.240023 2 H s 52 -0.239854 4 H s + 31 0.204153 2 H s 51 -0.204030 4 H s + 65 -0.163431 5 Li s 123 0.163510 7 Li s + 30 0.159685 2 H s 50 -0.159594 4 H s + 63 0.061793 5 Li py 121 -0.061716 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.793541D-01 - MO Center= 2.0D-02, 8.6D-01, 2.4D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.785283D-01 + MO Center= 1.7D-02, 8.4D-01, 2.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.441231 3 H s 149 -0.442055 8 H s - 150 -0.443202 8 H s 43 0.436805 3 H s - 98 -0.280114 6 Li s 10 0.272444 1 Li s - 94 -0.253022 6 Li s 6 0.248904 1 Li s + 150 -0.442488 8 H s 42 0.439917 3 H s + 149 -0.440652 8 H s 43 0.438176 3 H s + 98 -0.282699 6 Li s 10 0.277823 1 Li s + 94 -0.255501 6 Li s 6 0.253290 1 Li s + 41 0.120162 3 H s 148 -0.120372 8 H s - Vector 9 Occ=0.000000D+00 E=-1.504063D-01 - MO Center= 1.1D-02, 4.8D-01, 1.6D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.500031D-01 + MO Center= 1.3D-02, 4.7D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.482137 6 Li s 98 0.471439 6 Li s - 10 0.443692 1 Li s 14 0.423142 1 Li s - 73 -0.420231 5 Li s 131 -0.419992 7 Li s - 33 -0.417252 2 H s 53 -0.416982 4 H s - 69 0.348485 5 Li s 127 0.349221 7 Li s + 102 0.481978 6 Li s 98 0.469697 6 Li s + 10 0.447526 1 Li s 14 0.444134 1 Li s + 73 -0.429485 5 Li s 131 -0.429798 7 Li s + 33 -0.413252 2 H s 53 -0.413538 4 H s + 69 0.344786 5 Li s 127 0.344167 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.332555D-01 - MO Center= 2.7D-02, 1.6D+00, 3.5D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.328815D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.073716 5 Li s 127 -1.073890 7 Li s - 65 0.422015 5 Li s 123 -0.422314 7 Li s - 33 0.305522 2 H s 53 -0.305765 4 H s - 73 0.300504 5 Li s 131 -0.301395 7 Li s - 67 0.155372 5 Li py 125 -0.155520 7 Li py + 69 1.071910 5 Li s 127 -1.072157 7 Li s + 65 0.419228 5 Li s 123 -0.419283 7 Li s + 33 0.306614 2 H s 73 0.307801 5 Li s + 53 -0.306251 4 H s 131 -0.307475 7 Li s + 67 0.154992 5 Li py 125 -0.155204 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.261471D-01 - MO Center= -3.4D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.270227D-01 + MO Center= -3.5D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.483472 5 Li s 127 0.481818 7 Li s - 10 -0.292122 1 Li s 98 -0.290473 6 Li s - 65 0.275608 5 Li s 123 0.275049 7 Li s - 33 -0.261238 2 H s 53 -0.261616 4 H s - 43 -0.209417 3 H s 8 0.190069 1 Li py + 69 0.482286 5 Li s 127 0.482072 7 Li s + 10 -0.295331 1 Li s 98 -0.291804 6 Li s + 65 0.272697 5 Li s 123 0.272603 7 Li s + 33 -0.252308 2 H s 53 -0.252464 4 H s + 43 -0.201707 3 H s 8 0.190289 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.199994D-01 - MO Center= -1.0D-01, -1.0D+00, -1.0D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.199317D-01 + MO Center= -7.4D-02, -1.0D+00, -8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.165277 3 H s 150 -1.168092 8 H s - 10 -0.875129 1 Li s 98 0.807788 6 Li s - 149 -0.433654 8 H s 42 0.431437 3 H s - 6 -0.362267 1 Li s 94 0.343552 6 Li s - 14 -0.286098 1 Li s 102 0.242634 6 Li s + 43 1.168513 3 H s 150 -1.171283 8 H s + 10 -0.861024 1 Li s 98 0.813865 6 Li s + 149 -0.432434 8 H s 42 0.430134 3 H s + 6 -0.356639 1 Li s 94 0.343977 6 Li s + 14 -0.270185 1 Li s 102 0.243904 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.183851D-01 - MO Center= 3.9D-03, 2.0D-01, 3.6D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.182640D-01 + MO Center= 4.1D-03, 2.0D-01, 7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242389 7 Li px 66 0.240288 5 Li px - 68 0.238398 5 Li pz 126 -0.236477 7 Li pz - 70 0.178560 5 Li px 128 -0.178670 7 Li px - 72 0.175627 5 Li pz 130 -0.175720 7 Li pz + 124 -0.240875 7 Li px 66 0.239220 5 Li px + 68 0.237169 5 Li pz 126 -0.235240 7 Li pz + 70 0.177487 5 Li px 128 -0.178206 7 Li px + 72 0.175479 5 Li pz 130 -0.174506 7 Li pz + 97 -0.148747 6 Li pz 9 0.147964 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.113601D-01 - MO Center= 8.1D-02, 7.1D-01, 8.2D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.111224D-01 + MO Center= 5.8D-02, 6.9D-01, 6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.895326 6 Li s 10 0.854412 1 Li s - 73 -0.694086 5 Li s 131 -0.692813 7 Li s - 14 0.662010 1 Li s 102 0.644633 6 Li s - 69 -0.497842 5 Li s 127 -0.496942 7 Li s - 33 -0.481934 2 H s 53 -0.481549 4 H s + 98 0.887789 6 Li s 10 0.863441 1 Li s + 73 -0.700389 5 Li s 131 -0.700497 7 Li s + 14 0.665557 1 Li s 102 0.654898 6 Li s + 69 -0.492729 5 Li s 127 -0.493165 7 Li s + 33 -0.490120 2 H s 53 -0.490441 4 H s - Vector 15 Occ=0.000000D+00 E=-7.525523D-02 - MO Center= 3.4D-02, 1.6D+00, 5.1D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.519017D-02 + MO Center= 3.9D-02, 1.5D+00, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.547797 2 H s 53 -0.548621 4 H s - 98 0.533586 6 Li s 10 0.507453 1 Li s - 73 0.425604 5 Li s 131 0.422547 7 Li s - 14 -0.385341 1 Li s 102 -0.291622 6 Li s - 65 -0.279838 5 Li s 123 -0.279068 7 Li s + 33 -0.553158 2 H s 53 -0.552709 4 H s + 98 0.522071 6 Li s 10 0.505096 1 Li s + 73 0.436681 5 Li s 131 0.438816 7 Li s + 14 -0.389689 1 Li s 102 -0.320499 6 Li s + 65 -0.272508 5 Li s 123 -0.273147 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.971299D-02 - MO Center= -8.5D-03, -6.9D-01, -2.0D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.993960D-02 + MO Center= -1.6D-02, -7.0D-01, -1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.944791 5 Li s 131 -0.945648 7 Li s - 33 0.329171 2 H s 53 -0.327512 4 H s - 69 -0.305548 5 Li s 127 0.306045 7 Li s - 75 -0.303069 5 Li py 65 -0.301134 5 Li s - 123 0.302039 7 Li s 133 0.302401 7 Li py + 73 0.971597 5 Li s 131 -0.969952 7 Li s + 33 0.318093 2 H s 53 -0.319419 4 H s + 69 -0.318046 5 Li s 127 0.317792 7 Li s + 75 -0.300845 5 Li py 65 -0.299320 5 Li s + 133 0.300441 7 Li py 123 0.298698 7 Li s - Vector 17 Occ=0.000000D+00 E=-6.015991D-02 - MO Center= 2.1D-02, 1.7D+00, 3.0D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.004185D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.568085 1 Li s 98 -1.575773 6 Li s - 14 0.784467 1 Li s 102 -0.770139 6 Li s - 150 0.540852 8 H s 43 -0.518451 3 H s - 99 0.346279 6 Li px 101 0.340776 6 Li pz - 11 0.336554 1 Li px 94 -0.334015 6 Li s + 10 1.592149 1 Li s 98 -1.598624 6 Li s + 150 0.517010 8 H s 14 0.514404 1 Li s + 102 -0.514287 6 Li s 43 -0.499702 3 H s + 99 0.348351 6 Li px 11 0.341164 1 Li px + 101 0.342827 6 Li pz 13 0.335289 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.062967D-02 - MO Center= 1.3D-02, -3.2D-01, 1.2D-02, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.049123D-02 + MO Center= 3.5D-03, -4.0D-01, -7.5D-04, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.845411 5 Li s 131 1.843982 7 Li s - 102 -1.080257 6 Li s 14 -0.862173 1 Li s - 104 -0.502978 6 Li py 103 0.465968 6 Li px - 15 -0.455977 1 Li px 105 0.456008 6 Li pz - 17 -0.450833 1 Li pz 16 -0.442732 1 Li py + 73 1.986607 5 Li s 131 1.988780 7 Li s + 102 -1.164462 6 Li s 14 -1.058507 1 Li s + 104 -0.522557 6 Li py 16 -0.472199 1 Li py + 15 -0.467538 1 Li px 17 -0.462828 1 Li pz + 103 0.462717 6 Li px 105 0.452667 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.466767D-02 - MO Center= -4.4D-02, 3.4D-01, 1.9D-02, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.472574D-02 + MO Center= -1.5D-03, -7.3D-02, -2.1D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.927730 7 Li pz 76 -0.915521 5 Li pz - 132 0.915229 7 Li px 74 0.893832 5 Li px - 131 0.866581 7 Li s 73 -0.744350 5 Li s - 127 0.684000 7 Li s 69 -0.674309 5 Li s - 15 -0.612961 1 Li px 17 0.609787 1 Li pz + 76 -0.809388 5 Li pz 134 -0.798853 7 Li pz + 74 0.794449 5 Li px 132 0.793139 7 Li px + 17 0.707644 1 Li pz 15 -0.687982 1 Li px + 105 0.691248 6 Li pz 103 -0.677228 6 Li px + 69 -0.639388 5 Li s 127 0.635945 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.433760D-02 - MO Center= -1.9D-01, -3.9D+00, -2.7D-01, r^2= 5.4D+01 + Vector 20 Occ=0.000000D+00 E=-4.421656D-02 + MO Center= -1.8D-01, -3.8D+00, -1.7D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.219716 1 Li s 73 -7.738870 5 Li s - 131 -7.693310 7 Li s 102 7.182616 6 Li s - 16 2.190626 1 Li py 104 1.967613 6 Li py - 75 1.100430 5 Li py 74 1.087990 5 Li px - 134 1.090992 7 Li pz 133 1.083501 7 Li py + 14 7.992778 1 Li s 73 -7.626911 5 Li s + 131 -7.639125 7 Li s 102 7.268997 6 Li s + 16 2.131110 1 Li py 104 1.992046 6 Li py + 75 1.087512 5 Li py 134 1.092000 7 Li pz + 133 1.078594 7 Li py 74 1.065012 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.324827D-02 - MO Center= 3.5D-02, -3.4D+00, 2.1D-02, r^2= 4.0D+01 + Vector 21 Occ=0.000000D+00 E=-4.301163D-02 + MO Center= 3.4D-03, -3.4D+00, -1.6D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.790889 6 Li s 14 10.077166 1 Li s - 104 -2.418266 6 Li py 43 -2.252482 3 H s - 150 2.245955 8 H s 16 2.106481 1 Li py - 10 1.416846 1 Li s 98 -1.405586 6 Li s - 15 1.352166 1 Li px 17 1.331503 1 Li pz + 102 -10.414469 6 Li s 14 9.934020 1 Li s + 104 -2.378937 6 Li py 43 -2.289238 3 H s + 150 2.286094 8 H s 16 2.135547 1 Li py + 10 1.442275 1 Li s 98 -1.437069 6 Li s + 15 1.304859 1 Li px 17 1.302952 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.245223D-02 - MO Center= 1.5D-02, 1.5D+00, 2.5D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.227259D-02 + MO Center= 3.3D-02, 1.9D+00, 4.1D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.174662 5 Li s 131 -11.170307 7 Li s - 75 -2.448734 5 Li py 133 2.433699 7 Li py - 17 1.508112 1 Li pz 105 1.489771 6 Li pz - 15 -1.473519 1 Li px 103 -1.456170 6 Li px - 134 1.413847 7 Li pz 74 -1.375195 5 Li px + 73 11.206917 5 Li s 131 -11.196906 7 Li s + 75 -2.447282 5 Li py 133 2.431326 7 Li py + 134 1.484284 7 Li pz 74 -1.455943 5 Li px + 17 1.441958 1 Li pz 15 -1.430446 1 Li px + 105 1.435508 6 Li pz 103 -1.420938 6 Li px - Vector 23 Occ=0.000000D+00 E=-3.998495D-02 - MO Center= 8.3D-03, 1.9D+00, 1.5D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.977623D-02 + MO Center= 2.3D-02, 1.9D+00, 3.5D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.053812 1 Li s 73 -6.051711 5 Li s - 131 -6.034290 7 Li s 102 5.956727 6 Li s - 75 1.825407 5 Li py 133 1.811317 7 Li py - 134 1.166427 7 Li pz 74 1.141164 5 Li px - 15 1.110099 1 Li px 76 -1.111732 5 Li pz + 14 6.135388 1 Li s 73 -6.143929 5 Li s + 131 -6.147862 7 Li s 102 6.089055 6 Li s + 75 1.830254 5 Li py 133 1.820037 7 Li py + 134 1.196114 7 Li pz 74 1.169518 5 Li px + 76 -1.125217 5 Li pz 132 -1.117616 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.897951D-02 - MO Center= 8.1D-03, 3.8D-01, 1.0D-02, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.875804D-02 + MO Center= 4.3D-03, 3.6D-01, 7.1D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.937535 7 Li px 74 0.930095 5 Li px - 76 0.921224 5 Li pz 134 -0.913998 7 Li pz - 105 -0.474282 6 Li pz 103 0.466206 6 Li px - 17 0.457382 1 Li pz 15 -0.447757 1 Li px + 132 -0.920206 7 Li px 74 0.910342 5 Li px + 76 0.906319 5 Li pz 134 -0.896645 7 Li pz + 105 -0.486542 6 Li pz 17 0.475806 1 Li pz + 103 0.478031 6 Li px 15 -0.471328 1 Li px + 66 -0.105503 5 Li px 124 0.105020 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.779867D-02 - MO Center= 1.8D-02, -7.9D-01, 1.4D-02, r^2= 4.1D+01 + Vector 25 Occ=0.000000D+00 E=-3.772265D-02 + MO Center= -2.1D-04, -7.9D-01, -3.3D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.652269 6 Li pz 103 -2.605642 6 Li px - 17 -2.582101 1 Li pz 15 2.545411 1 Li px - 132 -1.806702 7 Li px 74 1.778516 5 Li px - 76 1.773439 5 Li pz 134 -1.749173 7 Li pz - 101 0.768551 6 Li pz 13 -0.757401 1 Li pz + 105 2.616297 6 Li pz 17 -2.584410 1 Li pz + 103 -2.573690 6 Li px 15 2.543510 1 Li px + 74 1.754038 5 Li px 132 -1.762383 7 Li px + 76 1.736829 5 Li pz 134 -1.726630 7 Li pz + 101 0.779731 6 Li pz 13 -0.772631 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.524129D-02 - MO Center= 3.4D-02, -2.6D-01, 3.0D-02, r^2= 5.6D+01 + Vector 26 Occ=0.000000D+00 E=-3.513389D-02 + MO Center= 1.6D-02, -2.5D-01, 1.5D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.442847 6 Li s 14 17.313656 1 Li s - 103 4.208390 6 Li px 105 4.145360 6 Li pz - 15 4.112340 1 Li px 17 4.040319 1 Li pz - 16 -2.113800 1 Li py 104 1.832450 6 Li py - 74 -1.300676 5 Li px 132 -1.284894 7 Li px + 14 17.445439 1 Li s 102 -17.476816 6 Li s + 103 4.185804 6 Li px 105 4.129074 6 Li pz + 15 4.107556 1 Li px 17 4.030731 1 Li pz + 16 -2.138871 1 Li py 104 1.839305 6 Li py + 74 -1.286311 5 Li px 132 -1.286231 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.304154D-02 - MO Center= 2.7D-03, 1.5D+00, 4.2D-02, r^2= 6.9D+01 + Vector 27 Occ=0.000000D+00 E=-3.292610D-02 + MO Center= 2.9D-02, 1.7D+00, 1.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.905187 1 Li s 73 -8.473125 5 Li s - 131 -8.367133 7 Li s 102 7.874999 6 Li s - 75 2.300741 5 Li py 133 2.302056 7 Li py - 10 -0.974153 1 Li s 53 0.931436 4 H s - 16 0.923951 1 Li py 33 0.927500 2 H s + 14 7.959304 1 Li s 131 -7.604247 7 Li s + 73 -7.554889 5 Li s 102 7.184259 6 Li s + 75 2.144373 5 Li py 133 2.139444 7 Li py + 10 -1.151133 1 Li s 98 -1.058669 6 Li s + 33 1.045683 2 H s 53 1.043119 4 H s - Vector 28 Occ=0.000000D+00 E=-3.182963D-02 - MO Center= -6.3D-02, -1.4D+00, -3.7D-02, r^2= 3.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.173088D-02 + MO Center= 1.2D-02, -2.9D-01, -2.7D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.532260 6 Li s 14 -9.521177 1 Li s - 150 5.140945 8 H s 43 -5.090429 3 H s - 104 3.399228 6 Li py 16 -2.880344 1 Li py - 73 -2.706271 5 Li s 10 2.515124 1 Li s - 98 -2.257748 6 Li s 76 -1.208441 5 Li pz + 131 -19.811748 7 Li s 73 19.565245 5 Li s + 132 -3.942324 7 Li px 74 -3.907699 5 Li px + 76 3.747877 5 Li pz 134 3.755598 7 Li pz + 102 1.779376 6 Li s 14 -1.533847 1 Li s + 53 -0.890473 4 H s 33 0.881150 2 H s - Vector 29 Occ=0.000000D+00 E=-3.181374D-02 - MO Center= 1.9D-02, -1.7D-01, -4.1D-02, r^2= 7.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.172157D-02 + MO Center= -7.7D-02, -1.3D+00, -2.1D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -19.461807 7 Li s 73 19.338384 5 Li s - 74 -3.878342 5 Li px 132 -3.886572 7 Li px - 76 3.840779 5 Li pz 134 3.841201 7 Li pz - 33 0.923750 2 H s 53 -0.919880 4 H s - 102 0.728474 6 Li s 14 -0.605953 1 Li s + 102 11.654306 6 Li s 14 -9.347065 1 Li s + 150 5.117759 8 H s 43 -5.079883 3 H s + 73 -4.274088 5 Li s 104 3.211113 6 Li py + 16 -2.796150 1 Li py 10 2.527343 1 Li s + 98 -2.323112 6 Li s 131 1.943614 7 Li s - Vector 30 Occ=0.000000D+00 E=-3.136308D-02 - MO Center= 6.8D-02, 3.7D-01, 6.7D-02, r^2= 5.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.146365D-02 + MO Center= 5.9D-02, 2.5D-01, 5.6D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -14.061232 5 Li s 131 -14.106006 7 Li s - 14 13.924433 1 Li s 102 13.326398 6 Li s - 75 2.748882 5 Li py 133 2.724019 7 Li py - 98 2.372018 6 Li s 10 2.129949 1 Li s - 134 2.042838 7 Li pz 74 1.985311 5 Li px + 131 -15.682750 7 Li s 14 15.562736 1 Li s + 73 -15.562777 5 Li s 102 14.812514 6 Li s + 75 3.035898 5 Li py 133 3.012744 7 Li py + 98 2.328481 6 Li s 16 2.162657 1 Li py + 134 2.147282 7 Li pz 10 2.123350 1 Li s - Vector 31 Occ=0.000000D+00 E=-2.740052D-02 - MO Center= 5.2D-02, 2.4D+00, 6.4D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.710732D-02 + MO Center= 4.2D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 75.000048 1 Li s 102 -74.921925 6 Li s - 15 8.828308 1 Li px 17 8.716985 1 Li pz - 103 8.644049 6 Li px 105 8.477899 6 Li pz - 104 -5.587921 6 Li py 16 5.038742 1 Li py - 74 3.241651 5 Li px 132 3.246034 7 Li px + 14 76.071704 1 Li s 102 -76.060757 6 Li s + 15 8.944561 1 Li px 17 8.825927 1 Li pz + 103 8.756989 6 Li px 105 8.588455 6 Li pz + 104 -5.672651 6 Li py 16 5.040401 1 Li py + 74 3.234943 5 Li px 132 3.241901 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.335883D-02 - MO Center= -4.4D-02, -2.3D+00, -5.8D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.366102D-02 + MO Center= -4.4D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.471954 6 Li s 73 -37.248081 5 Li s - 131 -37.105600 7 Li s 14 36.831657 1 Li s - 104 7.106695 6 Li py 16 6.854384 1 Li py - 75 5.710190 5 Li py 133 5.648708 7 Li py - 134 3.495656 7 Li pz 15 3.416513 1 Li px + 102 38.309782 6 Li s 14 37.308191 1 Li s + 73 -37.322753 5 Li s 131 -37.301927 7 Li s + 104 7.151419 6 Li py 16 6.888706 1 Li py + 75 5.714158 5 Li py 133 5.674061 7 Li py + 15 3.507882 1 Li px 134 3.523813 7 Li pz - Vector 33 Occ=0.000000D+00 E=-2.197316D-02 - MO Center= -6.6D-02, -2.0D+00, -7.5D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.200627D-02 + MO Center= -5.2D-02, -1.9D+00, -6.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.565443 5 Li s 131 -26.610992 7 Li s - 75 -6.111863 5 Li py 133 6.104800 7 Li py - 17 4.366359 1 Li pz 15 -4.295133 1 Li px - 105 4.259598 6 Li pz 103 -4.200128 6 Li px - 69 2.793695 5 Li s 127 -2.794113 7 Li s + 73 27.916378 5 Li s 131 -27.975363 7 Li s + 75 -6.286519 5 Li py 133 6.280562 7 Li py + 17 4.447390 1 Li pz 15 -4.367184 1 Li px + 105 4.374466 6 Li pz 103 -4.305134 6 Li px + 69 2.789194 5 Li s 127 -2.790566 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.710110D-02 - MO Center= 7.5D-03, -3.8D-01, 5.3D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.681692D-02 + MO Center= 1.6D-03, -3.6D-01, 1.5D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.144701 6 Li pz 103 -5.050525 6 Li px - 17 -4.948731 1 Li pz 15 4.888590 1 Li px - 132 -3.772558 7 Li px 76 3.707824 5 Li pz - 74 3.605955 5 Li px 134 -3.542215 7 Li pz - 13 1.000522 1 Li pz 101 -1.002332 6 Li pz + 105 5.139071 6 Li pz 103 -5.060216 6 Li px + 17 -5.032669 1 Li pz 15 4.949996 1 Li px + 132 -3.719779 7 Li px 74 3.643991 5 Li px + 76 3.661039 5 Li pz 134 -3.584232 7 Li pz + 101 -1.003952 6 Li pz 13 0.996783 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.475984D-02 - MO Center= -1.4D-02, -1.0D+00, -1.9D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.454845D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.965865 1 Li s 102 -21.573295 6 Li s - 103 5.713001 6 Li px 105 5.633437 6 Li pz - 15 5.548647 1 Li px 17 5.436345 1 Li pz - 16 -5.252314 1 Li py 104 4.933114 6 Li py - 132 -2.298417 7 Li px 76 -2.283885 5 Li pz + 14 23.085760 1 Li s 102 -22.884760 6 Li s + 103 5.869077 6 Li px 105 5.804833 6 Li pz + 15 5.699096 1 Li px 17 5.584563 1 Li pz + 16 -5.291226 1 Li py 104 4.895073 6 Li py + 132 -2.298510 7 Li px 74 -2.269915 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.302567D-02 - MO Center= 3.6D-02, 1.4D+00, 3.8D-02, r^2= 7.8D+01 + Vector 36 Occ=0.000000D+00 E=-1.349914D-02 + MO Center= 2.0D-02, 9.5D-01, 2.0D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 47.432901 5 Li s 131 -47.335820 7 Li s - 134 7.636603 7 Li pz 74 -7.506112 5 Li px - 76 7.380454 5 Li pz 132 -7.279296 7 Li px - 75 -5.239437 5 Li py 133 5.148922 7 Li py - 17 2.621745 1 Li pz 15 -2.574564 1 Li px + 73 44.220495 5 Li s 131 -44.219331 7 Li s + 134 7.362764 7 Li pz 74 -7.223945 5 Li px + 76 7.154784 5 Li pz 132 -7.056361 7 Li px + 75 -4.532394 5 Li py 133 4.457890 7 Li py + 69 2.344546 5 Li s 127 -2.350353 7 Li s - Vector 37 Occ=0.000000D+00 E=-1.172237D-02 - MO Center= 1.6D-02, 1.1D+00, 3.2D-02, r^2= 4.0D+01 + Vector 37 Occ=0.000000D+00 E=-1.155528D-02 + MO Center= 3.3D-02, 1.6D+00, 3.4D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.940353 5 Li s 131 -11.835764 7 Li s - 69 -7.453581 5 Li s 127 7.466906 7 Li s - 33 -3.755253 2 H s 53 3.730903 4 H s - 75 -3.496446 5 Li py 133 3.474245 7 Li py - 71 2.623882 5 Li py 129 -2.611686 7 Li py + 73 17.578158 5 Li s 131 -17.447243 7 Li s + 69 -7.252338 5 Li s 127 7.247752 7 Li s + 75 -4.114668 5 Li py 133 4.075613 7 Li py + 33 -3.894894 2 H s 53 3.886789 4 H s + 71 2.585584 5 Li py 129 -2.569915 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.026675D-02 - MO Center= -6.8D-02, -1.9D+00, -8.0D-02, r^2= 5.8D+01 + Vector 38 Occ=0.000000D+00 E=-1.060211D-02 + MO Center= -4.9D-02, -1.7D+00, -5.9D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 28.918314 1 Li s 131 -28.253120 7 Li s - 73 -28.018972 5 Li s 102 27.354103 6 Li s - 104 5.522298 6 Li py 16 5.346596 1 Li py - 33 4.119995 2 H s 53 4.140425 4 H s - 75 4.002083 5 Li py 133 4.010445 7 Li py + 14 31.402413 1 Li s 73 -30.651905 5 Li s + 131 -30.659947 7 Li s 102 29.948288 6 Li s + 104 5.931886 6 Li py 16 5.750137 1 Li py + 75 4.495777 5 Li py 133 4.468710 7 Li py + 33 4.184225 2 H s 53 4.195842 4 H s - Vector 39 Occ=0.000000D+00 E=-8.939450D-03 - MO Center= 6.2D-02, 2.7D+00, 7.5D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.917141D-03 + MO Center= 4.7D-02, 2.5D+00, 7.2D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.230135 1 Li s 73 -21.866034 5 Li s - 131 -21.882681 7 Li s 102 20.745556 6 Li s - 69 5.196688 5 Li s 127 5.180391 7 Li s - 98 -4.279917 6 Li s 75 4.087644 5 Li py - 133 4.055892 7 Li py 10 -4.005144 1 Li s + 14 17.617739 1 Li s 73 -16.849179 5 Li s + 131 -16.928092 7 Li s 102 16.380089 6 Li s + 69 5.376569 5 Li s 127 5.389957 7 Li s + 98 -3.657563 6 Li s 10 -3.534397 1 Li s + 75 3.357259 5 Li py 133 3.342134 7 Li py - Vector 40 Occ=0.000000D+00 E= 1.306175D-04 - MO Center= 2.6D-02, -7.1D-01, 2.2D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 4.395036D-04 + MO Center= 5.9D-03, -7.0D-01, 2.4D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 102.055337 1 Li s 102 -102.371830 6 Li s - 15 12.766183 1 Li px 17 12.597796 1 Li pz - 103 12.490905 6 Li px 105 12.245974 6 Li pz - 10 10.156560 1 Li s 98 -9.475293 6 Li s - 104 -8.253402 6 Li py 16 7.264926 1 Li py + 14 103.540628 1 Li s 102 -103.798915 6 Li s + 15 12.876633 1 Li px 17 12.709654 1 Li pz + 103 12.609565 6 Li px 105 12.368272 6 Li pz + 10 10.276268 1 Li s 98 -9.943561 6 Li s + 104 -8.343901 6 Li py 16 7.322395 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.144568D-03 - MO Center= -7.1D-02, -1.7D+00, -7.9D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.416550D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.168589 6 Li s 73 -13.560172 5 Li s - 131 -13.581487 7 Li s 14 9.196385 1 Li s - 98 7.033502 6 Li s 69 -6.491588 5 Li s - 127 -6.488144 7 Li s 10 6.031163 1 Li s - 100 3.509131 6 Li py 12 3.331956 1 Li py + 102 15.620942 6 Li s 73 -13.409135 5 Li s + 131 -13.407351 7 Li s 14 11.423902 1 Li s + 98 6.627419 6 Li s 69 -6.421874 5 Li s + 127 -6.421640 7 Li s 10 6.131703 1 Li s + 100 3.438784 6 Li py 12 3.328131 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.121048D-02 - MO Center= 3.5D-03, 1.1D-01, 4.6D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.139173D-02 + MO Center= 2.9D-03, 9.8D-02, 3.4D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.929447 7 Li px 72 0.916873 5 Li pz - 70 0.894308 5 Li px 130 -0.882156 7 Li pz - 132 0.708603 7 Li px 76 -0.697887 5 Li pz - 74 -0.693385 5 Li px 134 0.680464 7 Li pz - 13 0.657440 1 Li pz 101 -0.656831 6 Li pz + 128 -0.916418 7 Li px 72 0.901234 5 Li pz + 70 0.895606 5 Li px 130 -0.880002 7 Li pz + 132 0.698959 7 Li px 74 -0.685220 5 Li px + 76 -0.687817 5 Li pz 134 0.674845 7 Li pz + 13 0.667197 1 Li pz 101 -0.667410 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.284505D-02 - MO Center= 1.7D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.296177D-02 + MO Center= 2.1D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.773927 5 Li s 131 -21.738507 7 Li s - 127 4.309089 7 Li s 69 -4.285042 5 Li s - 76 3.885323 5 Li pz 134 3.897754 7 Li pz - 74 -3.847738 5 Li px 132 -3.835465 7 Li px - 33 -3.151804 2 H s 53 3.146546 4 H s + 73 21.179329 5 Li s 131 -21.171853 7 Li s + 69 -4.413916 5 Li s 127 4.416432 7 Li s + 76 3.812494 5 Li pz 134 3.825056 7 Li pz + 74 -3.771966 5 Li px 132 -3.761086 7 Li px + 33 -3.196792 2 H s 53 3.197558 4 H s - Vector 44 Occ=0.000000D+00 E= 2.401759D-02 - MO Center= -1.3D-02, -9.1D-01, -1.7D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.400453D-02 + MO Center= -1.5D-02, -9.2D-01, -1.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.388762 1 Li s 102 -55.323990 6 Li s - 10 15.260787 1 Li s 98 -15.285598 6 Li s - 15 5.890934 1 Li px 17 5.818888 1 Li pz - 103 5.746334 6 Li px 105 5.633681 6 Li pz - 11 5.022654 1 Li px 13 4.954819 1 Li pz + 14 55.766828 1 Li s 102 -55.687663 6 Li s + 10 15.436921 1 Li s 98 -15.438286 6 Li s + 15 5.914041 1 Li px 17 5.843224 1 Li pz + 103 5.767929 6 Li px 105 5.657335 6 Li pz + 11 5.058059 1 Li px 13 4.990250 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.671712D-02 - MO Center= 1.3D-02, 3.4D-01, 1.2D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.655352D-02 + MO Center= 8.2D-03, 3.3D-01, 8.3D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.576312 6 Li s 14 23.793177 1 Li s - 73 -23.825521 5 Li s 131 -23.869569 7 Li s - 69 -9.519653 5 Li s 127 -9.506112 7 Li s - 98 5.675709 6 Li s 10 5.573656 1 Li s - 104 4.276892 6 Li py 16 4.084095 1 Li py + 102 23.769587 6 Li s 14 23.475530 1 Li s + 73 -23.264800 5 Li s 131 -23.269917 7 Li s + 69 -9.519313 5 Li s 127 -9.514998 7 Li s + 98 5.680777 6 Li s 10 5.617221 1 Li s + 104 4.173247 6 Li py 16 4.027778 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.816004D-02 - MO Center= -1.5D-03, 3.7D-01, 2.1D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.802300D-02 + MO Center= 1.3D-02, 4.3D-01, 5.0D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.767812 5 Li s 127 4.748410 7 Li s - 102 -4.012855 6 Li s 14 -3.451182 1 Li s - 73 2.984657 5 Li s 131 2.791267 7 Li s - 43 2.702023 3 H s 98 -2.701955 6 Li s - 150 2.596981 8 H s 71 -2.473082 5 Li py + 69 4.390948 5 Li s 127 4.396941 7 Li s + 102 -2.947218 6 Li s 43 2.851988 3 H s + 150 2.764340 8 H s 14 -2.746597 1 Li s + 98 -2.713146 6 Li s 10 -2.552656 1 Li s + 71 -2.428742 5 Li py 129 -2.434349 7 Li py - Vector 47 Occ=0.000000D+00 E= 3.952235D-02 - MO Center= 1.8D-02, 3.6D-01, 6.8D-04, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.930672D-02 + MO Center= 2.2D-03, 3.6D-01, 1.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.961999 5 Li s 131 -27.968735 7 Li s - 33 -5.061620 2 H s 53 5.070579 4 H s - 75 -4.045066 5 Li py 133 4.009360 7 Li py - 127 -3.820826 7 Li s 69 3.801282 5 Li s - 134 3.189642 7 Li pz 74 -3.117696 5 Li px + 73 27.590257 5 Li s 131 -27.601280 7 Li s + 33 -5.133651 2 H s 53 5.133253 4 H s + 75 -3.997913 5 Li py 133 3.970969 7 Li py + 69 3.547157 5 Li s 127 -3.537831 7 Li s + 134 3.156837 7 Li pz 74 -3.088513 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.102619D-02 - MO Center= 2.6D-02, 5.9D-01, 2.7D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.099573D-02 + MO Center= 1.9D-02, 4.9D-01, 2.2D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.687769 5 Li s 127 8.687147 7 Li s - 102 -8.631651 6 Li s 14 -7.675280 1 Li s - 131 6.966697 7 Li s 73 6.905979 5 Li s - 43 -3.980778 3 H s 150 -3.963570 8 H s - 104 -1.976635 6 Li py 53 -1.827673 4 H s + 102 9.048831 6 Li s 69 -8.825357 5 Li s + 127 -8.826007 7 Li s 14 8.493767 1 Li s + 73 -7.522475 5 Li s 131 -7.508060 7 Li s + 43 3.841967 3 H s 150 3.823138 8 H s + 104 2.087281 6 Li py 33 2.059764 2 H s - Vector 49 Occ=0.000000D+00 E= 5.017066D-02 - MO Center= -2.3D-02, -1.3D-01, -2.3D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.040434D-02 + MO Center= -1.8D-02, -1.1D-01, -1.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 16.434228 1 Li s 14 -16.497310 1 Li s - 98 -16.481844 6 Li s 102 15.676793 6 Li s - 43 -4.599741 3 H s 150 4.554410 8 H s - 100 -4.196732 6 Li py 12 3.934899 1 Li py - 16 -3.205017 1 Li py 104 3.122179 6 Li py + 14 -17.063244 1 Li s 10 16.943929 1 Li s + 98 -16.912363 6 Li s 102 16.499247 6 Li s + 43 -4.488796 3 H s 150 4.445472 8 H s + 100 -4.206349 6 Li py 12 3.963476 1 Li py + 16 -3.202010 1 Li py 104 3.180746 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.007941D-02 - MO Center= -1.6D-01, -4.7D-01, -1.5D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.025855D-02 + MO Center= -9.5D-02, -4.6D-01, -1.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.573754 1 Li pz 15 -2.530083 1 Li px - 13 -2.445902 1 Li pz 11 2.402890 1 Li px - 105 -2.344643 6 Li pz 103 2.312186 6 Li px - 101 2.134919 6 Li pz 99 -2.109707 6 Li px - 74 -1.832931 5 Li px 134 1.805264 7 Li pz + 17 2.545712 1 Li pz 15 -2.511682 1 Li px + 105 -2.410491 6 Li pz 13 -2.394218 1 Li pz + 11 2.360681 1 Li px 103 2.366661 6 Li px + 101 2.208901 6 Li pz 99 -2.168410 6 Li px + 74 -1.816660 5 Li px 134 1.787497 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.220304D-02 - MO Center= 1.1D-01, -1.7D+00, 9.5D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.206430D-02 + MO Center= 5.4D-02, -1.8D+00, 4.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.251558 5 Li s 131 -13.241821 7 Li s - 69 -7.925056 5 Li s 127 7.914303 7 Li s - 33 4.261168 2 H s 53 -4.257638 4 H s - 101 -2.549216 6 Li pz 99 2.475451 6 Li px - 75 -2.421746 5 Li py 133 2.409647 7 Li py + 73 12.365157 5 Li s 131 -12.360081 7 Li s + 69 -7.736398 5 Li s 127 7.732652 7 Li s + 33 4.301714 2 H s 53 -4.302653 4 H s + 101 -2.506238 6 Li pz 99 2.474417 6 Li px + 75 -2.352671 5 Li py 133 2.343515 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.252700D-02 - MO Center= 3.2D-03, -1.3D+00, -6.9D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.256458D-02 + MO Center= -7.6D-03, -1.3D+00, -1.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.254672 6 Li s 14 31.224723 1 Li s - 98 15.316586 6 Li s 10 -14.858208 1 Li s - 150 5.265573 8 H s 43 -5.120241 3 H s - 103 4.245075 6 Li px 15 4.176790 1 Li px - 105 4.153360 6 Li pz 17 4.084805 1 Li pz + 102 -32.550307 6 Li s 14 31.745338 1 Li s + 98 15.120424 6 Li s 10 -14.767542 1 Li s + 150 5.286431 8 H s 43 -5.172855 3 H s + 103 4.295244 6 Li px 15 4.238920 1 Li px + 105 4.224548 6 Li pz 17 4.184680 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.889358D-02 - MO Center= -2.3D-02, -1.1D+00, -2.9D-02, r^2= 2.1D+01 + Vector 53 Occ=0.000000D+00 E= 6.862749D-02 + MO Center= -2.3D-02, -1.1D+00, -2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.480830 6 Li s 73 -11.539934 5 Li s - 131 -11.532973 7 Li s 14 10.922723 1 Li s - 69 8.829506 5 Li s 127 8.828495 7 Li s - 33 -7.282121 2 H s 53 -7.285802 4 H s - 98 -5.020156 6 Li s 10 -4.581996 1 Li s + 102 8.533330 6 Li s 33 -8.199627 2 H s + 53 -8.203416 4 H s 73 -7.950537 5 Li s + 131 -7.940908 7 Li s 14 7.670511 1 Li s + 69 5.975329 5 Li s 127 5.975622 7 Li s + 98 -2.171494 6 Li s 10 -1.992668 1 Li s - Vector 54 Occ=0.000000D+00 E= 7.024984D-02 - MO Center= -1.1D-02, -4.7D-01, -1.2D-02, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 6.985451D-02 + MO Center= -7.6D-03, -4.8D-01, -9.5D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.404537 1 Li s 73 -20.934197 5 Li s - 131 -20.938396 7 Li s 102 18.593422 6 Li s - 10 -17.200329 1 Li s 69 16.875684 5 Li s - 127 16.869490 7 Li s 98 -16.524599 6 Li s - 150 -6.688399 8 H s 43 -6.523768 3 H s + 14 23.873910 1 Li s 73 -22.246521 5 Li s + 131 -22.249823 7 Li s 102 20.788036 6 Li s + 69 17.992459 5 Li s 127 17.994442 7 Li s + 10 -17.551383 1 Li s 98 -17.099155 6 Li s + 43 -6.751872 3 H s 150 -6.688440 8 H s - Vector 55 Occ=0.000000D+00 E= 7.217596D-02 - MO Center= -6.9D-03, 3.2D-01, -5.8D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.214360D-02 + MO Center= -5.5D-03, 3.5D-01, -3.5D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -29.014118 6 Li s 14 27.177775 1 Li s - 43 7.339264 3 H s 150 -6.449673 8 H s - 103 4.542768 6 Li px 105 4.461492 6 Li pz - 15 4.392205 1 Li px 17 4.317621 1 Li pz - 98 4.285898 6 Li s 10 -2.064945 1 Li s + 102 -29.309436 6 Li s 14 28.009626 1 Li s + 43 7.240476 3 H s 150 -6.656127 8 H s + 103 4.567082 6 Li px 105 4.498450 6 Li pz + 15 4.466991 1 Li px 17 4.398205 1 Li pz + 98 3.938396 6 Li s 10 -2.468646 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.372984D-02 - MO Center= -4.9D-03, -4.5D-01, -8.4D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.306131D-02 + MO Center= -8.0D-03, -4.0D-01, -1.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.155089 5 Li s 131 -16.154942 7 Li s - 134 2.862121 7 Li pz 74 -2.817547 5 Li px - 76 2.814529 5 Li pz 132 -2.777238 7 Li px - 33 1.607451 2 H s 53 -1.613794 4 H s - 97 -1.434357 6 Li pz 9 -1.418400 1 Li pz + 73 16.069257 5 Li s 131 -16.065325 7 Li s + 134 2.833366 7 Li pz 76 2.796223 5 Li pz + 74 -2.781849 5 Li px 132 -2.752526 7 Li px + 33 1.779654 2 H s 53 -1.786414 4 H s + 9 -1.428220 1 Li pz 97 -1.430539 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.473588D-02 - MO Center= 5.7D-03, 8.4D-01, 1.2D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.557612D-02 + MO Center= 9.6D-03, 8.5D-01, 1.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.615691 5 Li s 131 -15.603383 7 Li s - 69 -7.413289 5 Li s 127 7.415686 7 Li s - 33 -5.710967 2 H s 53 5.701117 4 H s - 71 2.698286 5 Li py 129 -2.684348 7 Li py - 75 -2.460927 5 Li py 133 2.436493 7 Li py + 73 15.111123 5 Li s 131 -15.110698 7 Li s + 69 -7.470221 5 Li s 127 7.482428 7 Li s + 33 -5.689009 2 H s 53 5.690019 4 H s + 71 2.736943 5 Li py 129 -2.724754 7 Li py + 75 -2.427893 5 Li py 133 2.406213 7 Li py - Vector 58 Occ=0.000000D+00 E= 9.998042D-02 - MO Center= 9.5D-03, -3.6D-01, 5.9D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.986818D-02 + MO Center= 6.2D-03, -3.0D-01, 4.2D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.531405 1 Li s 102 11.000156 6 Li s - 73 -10.869906 5 Li s 131 -10.889333 7 Li s - 69 -10.054689 5 Li s 127 -10.040227 7 Li s - 33 5.620707 2 H s 53 5.627315 4 H s - 43 4.365733 3 H s 150 4.234417 8 H s + 14 10.872152 1 Li s 102 10.539216 6 Li s + 73 -10.321397 5 Li s 131 -10.319394 7 Li s + 69 -10.028259 5 Li s 127 -10.025202 7 Li s + 33 5.721582 2 H s 53 5.722131 4 H s + 43 4.312967 3 H s 150 4.203359 8 H s - Vector 59 Occ=0.000000D+00 E= 1.102126D-01 - MO Center= -1.7D-02, -4.8D-01, -1.9D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.108386D-01 + MO Center= -1.4D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.408696 6 Li s 14 47.006730 1 Li s - 10 11.694649 1 Li s 98 -11.599605 6 Li s - 15 5.365622 1 Li px 17 5.298827 1 Li pz - 103 5.273681 6 Li px 105 5.166180 6 Li pz - 104 -4.282202 6 Li py 11 3.997723 1 Li px + 14 47.698823 1 Li s 102 -47.895567 6 Li s + 10 11.962530 1 Li s 98 -11.910682 6 Li s + 15 5.423187 1 Li px 17 5.356881 1 Li pz + 103 5.305738 6 Li px 105 5.200389 6 Li pz + 104 -4.298528 6 Li py 11 4.066591 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.238199D-01 - MO Center= 1.4D-03, -3.6D-02, 3.8D-04, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.230622D-01 + MO Center= -4.0D-04, -4.1D-02, 1.1D-07, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.443460 6 Li s 69 -3.910385 5 Li s - 127 -3.903779 7 Li s 73 -3.858394 5 Li s - 131 -3.859448 7 Li s 98 3.572752 6 Li s - 14 3.484274 1 Li s 10 3.339719 1 Li s - 65 2.242159 5 Li s 96 -2.233673 6 Li py + 102 4.580986 6 Li s 73 -4.197009 5 Li s + 131 -4.193983 7 Li s 14 4.040998 1 Li s + 69 -3.945518 5 Li s 127 -3.948792 7 Li s + 98 3.277327 6 Li s 10 3.143912 1 Li s + 65 2.227343 5 Li s 96 -2.223757 6 Li py - Vector 61 Occ=0.000000D+00 E= 1.641147D-01 - MO Center= -3.2D-03, -5.3D-01, -5.6D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.644983D-01 + MO Center= -6.1D-03, -5.5D-01, -8.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.802834 6 Li s 73 -8.009997 5 Li s - 131 -8.011283 7 Li s 14 7.741450 1 Li s - 69 -5.595443 5 Li s 127 -5.592104 7 Li s - 98 4.541478 6 Li s 10 4.247295 1 Li s - 100 2.475847 6 Li py 12 2.350533 1 Li py + 102 8.658292 6 Li s 14 8.208340 1 Li s + 73 -8.158475 5 Li s 131 -8.164320 7 Li s + 69 -5.644129 5 Li s 127 -5.642976 7 Li s + 98 4.423940 6 Li s 10 4.269892 1 Li s + 100 2.480080 6 Li py 12 2.373421 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.706461D-01 - MO Center= 6.9D-03, 4.4D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.704106D-01 + MO Center= 8.0D-03, 4.4D-01, 9.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.799735 5 Li dxy 145 -0.792551 7 Li dyz - 142 -0.769166 7 Li dxy 87 0.751586 5 Li dyz - 88 0.442752 5 Li dzz 141 -0.439423 7 Li dxx - 83 -0.406843 5 Li dxx 146 0.403506 7 Li dzz - 116 0.285237 6 Li dyz 28 -0.278293 1 Li dyz + 84 0.797046 5 Li dxy 145 -0.788475 7 Li dyz + 142 -0.767077 7 Li dxy 87 0.749733 5 Li dyz + 88 0.444407 5 Li dzz 141 -0.440930 7 Li dxx + 83 -0.409046 5 Li dxx 146 0.405416 7 Li dzz + 116 0.283984 6 Li dyz 113 -0.278623 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.862146D-01 - MO Center= -2.2D-02, -7.2D-01, -2.5D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.866731D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.092803 1 Li s 102 -4.088598 6 Li s - 98 2.674942 6 Li s 10 -2.476653 1 Li s - 42 2.259895 3 H s 149 -2.247012 8 H s - 150 -1.785618 8 H s 43 1.757456 3 H s - 27 -0.831921 1 Li dyy 115 0.820092 6 Li dyy + 14 4.374095 1 Li s 102 -4.386103 6 Li s + 98 2.688080 6 Li s 10 -2.534367 1 Li s + 42 2.264714 3 H s 149 -2.250224 8 H s + 150 -1.771302 8 H s 43 1.756537 3 H s + 27 -0.838950 1 Li dyy 115 0.825943 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.951697D-01 - MO Center= -2.4D-02, -3.0D-01, -2.4D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.948907D-01 + MO Center= -8.7D-03, -3.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.644977 6 Li pz 95 0.634331 6 Li px - 9 0.582447 1 Li pz 28 -0.583263 1 Li dyz - 7 -0.570247 1 Li px 25 0.570859 1 Li dxy - 88 -0.536585 5 Li dzz 116 0.538707 6 Li dyz - 141 0.538478 7 Li dxx 113 -0.534066 6 Li dxy + 97 0.630810 6 Li pz 95 -0.620915 6 Li px + 9 -0.616519 1 Li pz 7 0.607620 1 Li px + 28 0.579422 1 Li dyz 25 -0.566644 1 Li dxy + 116 -0.542811 6 Li dyz 113 0.537809 6 Li dxy + 83 -0.521785 5 Li dxx 146 0.522778 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.959857D-01 - MO Center= 2.0D-02, 3.3D-01, 2.2D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.963803D-01 + MO Center= 6.9D-03, 3.2D-01, 8.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.490796 5 Li s 131 3.487742 7 Li s - 33 3.423641 2 H s 53 -3.422069 4 H s - 127 -1.072496 7 Li s 69 1.065929 5 Li s - 32 0.940025 2 H s 52 -0.941542 4 H s - 65 0.903889 5 Li s 123 -0.904135 7 Li s + 33 3.471323 2 H s 53 -3.475361 4 H s + 73 -3.479193 5 Li s 131 3.482287 7 Li s + 69 1.088766 5 Li s 127 -1.087217 7 Li s + 32 0.924522 2 H s 52 -0.925280 4 H s + 65 0.916878 5 Li s 123 -0.916031 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.242730D-01 - MO Center= -8.5D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.233140D-01 + MO Center= -8.3D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.045258 5 Li s 131 -7.044953 7 Li s - 33 -5.263876 2 H s 53 5.267189 4 H s - 69 -1.962725 5 Li s 127 1.967228 7 Li s - 32 -1.922708 2 H s 52 1.926856 4 H s - 65 -1.650443 5 Li s 123 1.649309 7 Li s + 73 7.105903 5 Li s 131 -7.111096 7 Li s + 33 -5.374255 2 H s 53 5.385415 4 H s + 69 -2.048820 5 Li s 127 2.053800 7 Li s + 52 1.954340 4 H s 32 -1.943832 2 H s + 65 -1.701482 5 Li s 123 1.699209 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.285905D-01 - MO Center= 1.3D-02, -4.2D-01, 1.1D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.298254D-01 + MO Center= 1.1D-02, -4.2D-01, 9.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.904780 6 Li s 10 6.750245 1 Li s - 32 -5.661121 2 H s 52 -5.660706 4 H s - 69 -5.284314 5 Li s 127 -5.282964 7 Li s - 33 -3.306440 2 H s 53 -3.301059 4 H s - 6 2.287364 1 Li s 42 2.254647 3 H s + 98 7.046922 6 Li s 10 6.993892 1 Li s + 32 -5.693611 2 H s 52 -5.691740 4 H s + 69 -5.542273 5 Li s 127 -5.535888 7 Li s + 33 -3.320145 2 H s 53 -3.317431 4 H s + 125 -2.427894 7 Li py 67 -2.411351 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.500542D-01 - MO Center= -3.9D-02, -2.3D-01, -3.9D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.492119D-01 + MO Center= -3.4D-02, -2.5D-01, -3.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.431748 1 Li s 73 -7.578383 5 Li s - 131 -7.571583 7 Li s 102 6.909517 6 Li s - 65 2.432735 5 Li s 123 2.429223 7 Li s - 96 -1.990113 6 Li py 8 -1.969118 1 Li py - 126 -1.955881 7 Li pz 66 -1.917834 5 Li px + 14 8.266976 1 Li s 73 -7.468989 5 Li s + 131 -7.469058 7 Li s 102 6.863359 6 Li s + 65 2.457774 5 Li s 123 2.458766 7 Li s + 126 -2.100367 7 Li pz 66 -2.060015 5 Li px + 96 -2.048111 6 Li py 8 -2.031001 1 Li py - Vector 69 Occ=0.000000D+00 E= 2.524445D-01 - MO Center= 1.8D-02, -8.9D-01, 1.4D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.518720D-01 + MO Center= 1.3D-02, -8.9D-01, 8.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.283035 6 Li s 14 29.647579 1 Li s - 94 7.315450 6 Li s 6 -7.170661 1 Li s - 95 -5.713839 6 Li px 7 -5.673871 1 Li px - 9 -5.591733 1 Li pz 97 -5.614524 6 Li pz - 15 3.251666 1 Li px 17 3.210356 1 Li pz + 102 -30.659549 6 Li s 14 30.219426 1 Li s + 94 7.507695 6 Li s 6 -7.399384 1 Li s + 7 -5.792895 1 Li px 95 -5.806810 6 Li px + 9 -5.707982 1 Li pz 97 -5.703770 6 Li pz + 15 3.297965 1 Li px 17 3.256471 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.570528D-01 - MO Center= -1.6D-03, 2.5D-01, -7.7D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.564333D-01 + MO Center= -1.2D-03, 2.5D-01, 4.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.223825 5 Li s 127 7.218706 7 Li s - 10 -3.149524 1 Li s 14 3.075232 1 Li s - 65 3.011538 5 Li s 123 3.009199 7 Li s - 73 -2.984399 5 Li s 131 -2.980279 7 Li s - 98 -2.932914 6 Li s 43 -2.836843 3 H s + 69 7.138586 5 Li s 127 7.140810 7 Li s + 10 -3.000162 1 Li s 65 2.989353 5 Li s + 123 2.989286 7 Li s 98 -2.847717 6 Li s + 43 -2.791047 3 H s 73 -2.726661 5 Li s + 131 -2.724905 7 Li s 150 -2.704555 8 H s - Vector 71 Occ=0.000000D+00 E= 2.672046D-01 - MO Center= -1.4D-02, -6.2D-01, -1.6D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.682186D-01 + MO Center= -2.1D-02, -6.0D-01, -2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.038015 6 Li dxx 117 -1.039284 6 Li dzz - 24 0.999265 1 Li dxx 29 -0.997830 1 Li dzz - 128 0.621431 7 Li px 72 -0.613428 5 Li pz - 131 0.584056 7 Li s 73 -0.579925 5 Li s - 127 0.462877 7 Li s 69 -0.444549 5 Li s + 112 1.041861 6 Li dxx 117 -1.042977 6 Li dzz + 24 1.002020 1 Li dxx 29 -0.999652 1 Li dzz + 131 0.871932 7 Li s 73 -0.867013 5 Li s + 72 -0.697422 5 Li pz 128 0.699589 7 Li px + 69 -0.651364 5 Li s 127 0.645498 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.699730D-01 - MO Center= 2.2D-02, 8.0D-01, 2.6D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.691808D-01 + MO Center= 2.5D-02, 7.7D-01, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.844405 5 Li s 131 -5.833676 7 Li s - 69 4.332134 5 Li s 127 -4.335271 7 Li s - 33 -2.438558 2 H s 53 2.440809 4 H s - 130 1.812610 7 Li pz 70 -1.784433 5 Li px - 72 1.716611 5 Li pz 128 -1.690480 7 Li px + 73 5.677615 5 Li s 131 -5.684134 7 Li s + 69 4.177689 5 Li s 127 -4.177895 7 Li s + 33 -2.491828 2 H s 53 2.491384 4 H s + 130 1.802212 7 Li pz 70 -1.773795 5 Li px + 72 1.660053 5 Li pz 128 -1.632431 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.915506D-01 - MO Center= -9.3D-02, 4.1D-01, -9.0D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.914712D-01 + MO Center= -6.7D-02, 5.3D-01, -6.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.409275 1 Li s 102 -6.246149 6 Li s - 73 -5.763592 5 Li s 131 -5.751536 7 Li s - 6 -3.847482 1 Li s 65 3.716153 5 Li s - 123 3.714277 7 Li s 8 -3.449690 1 Li py - 7 -3.207877 1 Li px 126 -3.213378 7 Li pz + 14 12.314468 1 Li s 73 -6.393577 5 Li s + 131 -6.390570 7 Li s 65 4.121461 5 Li s + 123 4.120387 7 Li s 8 -3.558140 1 Li py + 126 -3.396290 7 Li pz 66 -3.339861 5 Li px + 42 -3.223386 3 H s 96 -3.140210 6 Li py - Vector 74 Occ=0.000000D+00 E= 2.924327D-01 - MO Center= 8.1D-02, -2.1D-02, 7.9D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.925853D-01 + MO Center= 6.9D-02, -8.8D-02, 6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.387140 6 Li s 14 -17.946216 1 Li s - 94 -5.049215 6 Li s 98 -4.638272 6 Li s - 10 4.522979 1 Li s 95 4.257943 6 Li px - 97 4.177729 6 Li pz 73 -3.317994 5 Li s - 131 -3.321199 7 Li s 6 3.287498 1 Li s + 102 24.098721 6 Li s 14 -20.521253 1 Li s + 94 -4.982868 6 Li s 95 4.205589 6 Li px + 98 -4.150214 6 Li s 97 4.128065 6 Li pz + 6 3.959865 1 Li s 10 3.926208 1 Li s + 7 3.543742 1 Li px 9 3.487223 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.977485D-01 - MO Center= -3.0D-04, -1.9D-02, -7.1D-04, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.978629D-01 + MO Center= -9.2D-03, -1.0D-01, -9.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.852655 1 Li s 98 -6.821663 6 Li s - 14 -5.927753 1 Li s 102 5.357022 6 Li s - 149 3.476771 8 H s 42 -3.120840 3 H s - 11 1.400093 1 Li px 13 1.381710 1 Li pz - 99 1.383445 6 Li px 101 1.356031 6 Li pz + 14 8.795106 1 Li s 102 -8.501770 6 Li s + 10 -7.491887 1 Li s 98 7.492582 6 Li s + 149 -3.325717 8 H s 42 3.092010 3 H s + 6 -1.596477 1 Li s 7 -1.540408 1 Li px + 9 -1.520166 1 Li pz 95 -1.453294 6 Li px - Vector 76 Occ=0.000000D+00 E= 3.142798D-01 - MO Center= 2.0D-02, 1.0D-01, 2.1D-02, r^2= 9.6D+00 + Vector 76 Occ=0.000000D+00 E= 3.144256D-01 + MO Center= 1.7D-02, 1.3D-01, 1.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.081160 6 Li s 14 5.047887 1 Li s - 73 -5.004096 5 Li s 131 -4.986961 7 Li s - 69 4.605762 5 Li s 127 4.597597 7 Li s - 43 -3.676235 3 H s 150 -3.578988 8 H s - 10 -3.480975 1 Li s 98 -3.130697 6 Li s + 14 4.758338 1 Li s 102 4.747608 6 Li s + 73 -4.678693 5 Li s 131 -4.681644 7 Li s + 69 4.648085 5 Li s 127 4.651764 7 Li s + 43 -3.755328 3 H s 150 -3.645982 8 H s + 10 -3.548783 1 Li s 98 -3.170291 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.265467D-01 - MO Center= -5.2D-03, -5.1D-01, -6.0D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.273917D-01 + MO Center= -8.6D-03, -5.5D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.217425 5 Li s 131 -10.210944 7 Li s - 32 3.348739 2 H s 52 -3.348743 4 H s - 97 -3.091687 6 Li pz 95 3.046557 6 Li px - 9 -3.027051 1 Li pz 7 2.983923 1 Li px - 68 -2.181498 5 Li pz 126 -2.190682 7 Li pz + 73 9.704843 5 Li s 131 -9.701673 7 Li s + 32 3.346452 2 H s 52 -3.346645 4 H s + 97 -3.020659 6 Li pz 9 -2.994436 1 Li pz + 95 2.971176 6 Li px 7 2.945833 1 Li px + 126 -2.122799 7 Li pz 66 2.082199 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.391515D-01 - MO Center= 3.7D-03, 1.2D+00, 1.0D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.380781D-01 + MO Center= 1.3D-02, 1.2D+00, 1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.323745 5 Li s 131 -9.319502 7 Li s - 32 -5.019585 2 H s 52 5.018392 4 H s - 67 4.159435 5 Li py 125 -4.147694 7 Li py - 65 -3.864140 5 Li s 123 3.864265 7 Li s - 69 -2.448959 5 Li s 127 2.449332 7 Li s + 73 9.301857 5 Li s 131 -9.311529 7 Li s + 32 -5.108032 2 H s 52 5.109057 4 H s + 67 4.232378 5 Li py 125 -4.224550 7 Li py + 65 -3.918284 5 Li s 123 3.918658 7 Li s + 69 -2.357335 5 Li s 127 2.356188 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.566317D-01 - MO Center= -1.3D-01, -5.0D-01, -1.1D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.568759D-01 + MO Center= -6.6D-02, -5.7D-01, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.202020 7 Li s 73 7.046583 5 Li s - 69 -3.727956 5 Li s 127 3.703008 7 Li s - 65 -2.318582 5 Li s 123 2.324408 7 Li s - 68 -1.800375 5 Li pz 124 1.766414 7 Li px - 52 -1.643945 4 H s 126 -1.629301 7 Li pz + 73 7.316712 5 Li s 131 -7.234424 7 Li s + 69 -3.709367 5 Li s 127 3.719813 7 Li s + 65 -2.370486 5 Li s 123 2.369117 7 Li s + 32 1.846381 2 H s 52 -1.825808 4 H s + 68 -1.776663 5 Li pz 124 1.757765 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.578135D-01 - MO Center= 2.7D-03, -2.4D-01, -1.6D-02, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.581301D-01 + MO Center= -1.1D-02, -2.8D-01, -5.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.531229 1 Li s 73 -7.824909 5 Li s - 131 -7.700248 7 Li s 102 7.435667 6 Li s - 53 3.519444 4 H s 33 3.499452 2 H s - 98 -2.917098 6 Li s 32 -2.569669 2 H s - 52 -2.542709 4 H s 67 -2.262200 5 Li py + 14 8.896287 1 Li s 131 -8.127588 7 Li s + 73 -8.070881 5 Li s 102 7.771853 6 Li s + 33 3.521225 2 H s 53 3.511377 4 H s + 98 -2.768476 6 Li s 52 -2.634039 4 H s + 32 -2.620580 2 H s 67 -2.440224 5 Li py - Vector 81 Occ=0.000000D+00 E= 3.601824D-01 - MO Center= 9.9D-02, -5.7D-01, 1.0D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.603692D-01 + MO Center= 5.2D-02, -6.0D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.316429 6 Li pz 99 1.293518 6 Li px - 73 1.273866 5 Li s 9 -1.160471 1 Li pz - 131 -1.150806 7 Li s 7 1.137641 1 Li px - 105 1.131444 6 Li pz 13 1.114456 1 Li pz - 11 -1.080886 1 Li px 103 -1.081420 6 Li px + 101 -1.273889 6 Li pz 99 1.254638 6 Li px + 13 1.167572 1 Li pz 11 -1.154439 1 Li px + 9 -1.071696 1 Li pz 7 1.054523 1 Li px + 103 -1.048733 6 Li px 105 1.052606 6 Li pz + 17 -0.929878 1 Li pz 15 0.913925 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.619865D-01 - MO Center= 3.7D-02, 6.7D-02, 2.5D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.624301D-01 + MO Center= 2.0D-02, 4.0D-02, 2.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.722509 6 Li s 14 -13.837799 1 Li s - 10 -4.415709 1 Li s 98 3.879634 6 Li s - 103 -2.301783 6 Li px 105 -2.246180 6 Li pz - 15 -2.110960 1 Li px 17 -2.076539 1 Li pz - 100 1.784076 6 Li py 12 -1.742814 1 Li py + 102 -16.207020 6 Li s 14 14.785111 1 Li s + 10 4.380376 1 Li s 98 -3.966482 6 Li s + 103 2.342161 6 Li px 105 2.308773 6 Li pz + 15 2.211211 1 Li px 17 2.174559 1 Li pz + 100 -1.785881 6 Li py 12 1.737633 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.677097D-01 - MO Center= -5.0D-03, 6.8D-01, -1.7D-03, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.688857D-01 + MO Center= 2.6D-03, 7.3D-01, 5.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.830879 1 Li s 73 -7.464664 5 Li s - 131 -7.474182 7 Li s 102 6.535192 6 Li s - 42 3.410343 3 H s 149 3.225668 8 H s - 67 -2.359320 5 Li py 125 -2.369291 7 Li py - 98 -2.266197 6 Li s 94 -1.622271 6 Li s + 14 8.196351 1 Li s 73 -7.137673 5 Li s + 131 -7.144296 7 Li s 102 6.483867 6 Li s + 42 3.211823 3 H s 149 3.102278 8 H s + 98 -2.273250 6 Li s 67 -2.164205 5 Li py + 125 -2.170428 7 Li py 10 -1.906080 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.870701D-01 - MO Center= -6.4D-03, -6.5D-01, -9.5D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.871232D-01 + MO Center= -9.0D-03, -6.5D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.961123 6 Li s 14 3.325281 1 Li s - 73 -3.258571 5 Li s 131 -3.265075 7 Li s - 33 -3.035170 2 H s 53 -3.033162 4 H s - 6 -2.475440 1 Li s 94 -2.409707 6 Li s - 10 -1.562858 1 Li s 86 1.386860 5 Li dyy + 102 3.848517 6 Li s 14 3.498258 1 Li s + 73 -3.291711 5 Li s 131 -3.289169 7 Li s + 33 -3.073497 2 H s 53 -3.076732 4 H s + 6 -2.446883 1 Li s 94 -2.388991 6 Li s + 10 -1.436679 1 Li s 86 1.392662 5 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.892126D-01 - MO Center= -3.1D-02, -7.2D-01, -3.5D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.891372D-01 + MO Center= -2.5D-02, -7.1D-01, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.263547 1 Li s 98 -8.303214 6 Li s - 8 3.306568 1 Li py 96 -3.198724 6 Li py - 149 -2.852013 8 H s 42 2.632149 3 H s - 11 2.433748 1 Li px 99 2.407777 6 Li px - 13 2.390949 1 Li pz 101 2.372507 6 Li pz + 10 8.425908 1 Li s 98 -8.463973 6 Li s + 8 3.380217 1 Li py 96 -3.281612 6 Li py + 149 -2.736114 8 H s 42 2.559465 3 H s + 11 2.457090 1 Li px 99 2.439967 6 Li px + 13 2.414330 1 Li pz 101 2.402158 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.963000D-01 - MO Center= 1.8D-03, 4.4D-01, 6.1D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.958461D-01 + MO Center= 6.3D-03, 4.7D-01, 9.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.818648 5 Li px 126 -1.790672 7 Li pz - 124 -1.732213 7 Li px 68 1.701390 5 Li pz - 116 1.368370 6 Li dyz 113 -1.343625 6 Li dxy - 28 -1.286002 1 Li dyz 97 1.279832 6 Li pz - 25 1.268811 1 Li dxy 95 -1.261688 6 Li px + 66 1.796972 5 Li px 126 -1.769841 7 Li pz + 124 -1.756820 7 Li px 68 1.727680 5 Li pz + 116 1.344708 6 Li dyz 113 -1.322250 6 Li dxy + 28 -1.310244 1 Li dyz 25 1.290326 1 Li dxy + 97 1.247806 6 Li pz 95 -1.226468 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.007451D-01 - MO Center= -6.8D-03, -2.2D-01, -8.0D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.009698D-01 + MO Center= -6.9D-03, -2.1D-01, -6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.383099 2 H s 52 -6.379785 4 H s - 9 -2.342166 1 Li pz 7 2.302724 1 Li px - 97 -2.185754 6 Li pz 95 2.151453 6 Li px - 33 -2.008615 2 H s 53 2.007149 4 H s - 85 -1.205917 5 Li dxz 29 -1.199198 1 Li dzz + 32 6.465628 2 H s 52 -6.472274 4 H s + 9 -2.290615 1 Li pz 7 2.255938 1 Li px + 97 -2.224388 6 Li pz 95 2.186492 6 Li px + 33 -1.885140 2 H s 53 1.880663 4 H s + 24 1.194917 1 Li dxx 29 -1.198286 1 Li dzz - Vector 88 Occ=0.000000D+00 E= 4.131263D-01 - MO Center= 2.2D-02, -6.1D-01, 1.7D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.124928D-01 + MO Center= 1.0D-02, -5.9D-01, 7.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.754572 6 Li s 149 -3.556864 8 H s - 42 3.346319 3 H s 10 -3.085470 1 Li s - 14 -2.106099 1 Li s 150 1.990110 8 H s - 102 1.857568 6 Li s 43 -1.536668 3 H s - 27 1.221572 1 Li dyy 66 1.213937 5 Li px + 98 3.590511 6 Li s 149 -3.492694 8 H s + 42 3.353912 3 H s 10 -3.179739 1 Li s + 14 -2.372951 1 Li s 102 2.188903 6 Li s + 150 1.823133 8 H s 43 -1.553482 3 H s + 27 1.211596 1 Li dyy 66 1.211964 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.171442D-01 - MO Center= -2.0D-02, -4.5D-01, -2.2D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.182828D-01 + MO Center= -1.4D-02, -3.7D-01, -1.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.193713 5 Li s 131 4.199575 7 Li s - 32 4.035051 2 H s 52 -4.037836 4 H s - 33 3.663059 2 H s 53 -3.660707 4 H s - 67 -1.814409 5 Li py 125 1.812624 7 Li py - 86 1.509693 5 Li dyy 144 -1.501186 7 Li dyy + 73 4.208356 5 Li s 131 -4.225207 7 Li s + 33 -3.748456 2 H s 53 3.747745 4 H s + 32 -3.718073 2 H s 52 3.730401 4 H s + 67 1.805549 5 Li py 125 -1.798488 7 Li py + 86 -1.487503 5 Li dyy 144 1.472124 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.214871D-01 - MO Center= -1.5D-02, 3.1D-01, -1.3D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.219630D-01 + MO Center= -7.5D-03, 2.9D-01, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.641492 5 Li s 127 11.633011 7 Li s - 10 -7.430504 1 Li s 98 -7.135055 6 Li s - 43 -5.555860 3 H s 150 -5.271653 8 H s - 130 -2.399599 7 Li pz 70 -2.356604 5 Li px - 72 2.315807 5 Li pz 128 2.283045 7 Li px + 69 11.575891 5 Li s 127 11.567716 7 Li s + 10 -7.381623 1 Li s 98 -7.156462 6 Li s + 43 -5.494956 3 H s 150 -5.280289 8 H s + 130 -2.384581 7 Li pz 70 -2.340702 5 Li px + 72 2.307578 5 Li pz 128 2.277544 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.338085D-01 - MO Center= -2.1D-02, -1.6D-01, -2.1D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.346621D-01 + MO Center= -1.2D-02, -1.8D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.691376 1 Li s 69 -2.701051 5 Li s - 127 -2.700790 7 Li s 98 2.562195 6 Li s - 42 -2.378505 3 H s 149 -2.313360 8 H s - 14 -2.199474 1 Li s 73 2.169641 5 Li s - 131 2.171740 7 Li s 102 -2.039528 6 Li s + 69 -2.677896 5 Li s 127 -2.677555 7 Li s + 10 2.662978 1 Li s 98 2.615469 6 Li s + 42 -2.318018 3 H s 149 -2.240936 8 H s + 14 -2.171855 1 Li s 73 2.158333 5 Li s + 131 2.156368 7 Li s 102 -2.046116 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.379074D-01 - MO Center= -1.9D-02, -7.8D-01, -2.2D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.381944D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.330569 6 Li pz 9 -3.278789 1 Li pz - 95 -3.281857 6 Li px 7 3.228217 1 Li px - 116 2.114398 6 Li dyz 113 -2.060531 6 Li dxy - 28 -1.996170 1 Li dyz 25 1.973923 1 Li dxy - 142 1.631304 7 Li dxy 84 -1.607497 5 Li dxy + 97 3.339487 6 Li pz 9 -3.310868 1 Li pz + 95 -3.284899 6 Li px 7 3.257096 1 Li px + 116 2.120741 6 Li dyz 113 -2.072330 6 Li dxy + 28 -1.983086 1 Li dyz 25 1.970274 1 Li dxy + 142 1.625171 7 Li dxy 29 -1.614530 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.549173D-01 - MO Center= 6.7D-03, 5.9D-01, 9.8D-03, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.552557D-01 + MO Center= 7.8D-03, 5.7D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.853566 3 H s 150 -4.585198 8 H s - 8 3.104395 1 Li py 96 -3.113339 6 Li py - 42 -2.896171 3 H s 149 2.592472 8 H s - 115 -2.067115 6 Li dyy 27 1.960802 1 Li dyy - 98 1.810429 6 Li s 114 1.584597 6 Li dxz + 43 4.831899 3 H s 150 -4.624627 8 H s + 8 3.089802 1 Li py 96 -3.087168 6 Li py + 42 -2.935914 3 H s 149 2.752692 8 H s + 115 -2.081000 6 Li dyy 27 1.977599 1 Li dyy + 98 1.963028 6 Li s 10 -1.586602 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.571867D-01 - MO Center= 8.3D-03, -2.2D-01, 5.6D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.583482D-01 + MO Center= -8.5D-05, -2.1D-01, -4.9D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.935078 5 Li s 131 -4.930176 7 Li s - 32 4.253854 2 H s 52 -4.253231 4 H s - 67 -3.553393 5 Li py 125 3.540027 7 Li py - 69 -3.003187 5 Li s 127 2.990645 7 Li s - 86 2.551312 5 Li dyy 144 -2.538544 7 Li dyy + 73 4.788108 5 Li s 131 -4.785017 7 Li s + 32 4.296574 2 H s 52 -4.297048 4 H s + 67 -3.597625 5 Li py 125 3.582919 7 Li py + 69 -3.008938 5 Li s 127 3.010728 7 Li s + 86 2.565935 5 Li dyy 144 -2.555070 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.727667D-01 - MO Center= -1.4D-02, -7.5D-01, -1.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.722384D-01 + MO Center= -1.5D-02, -7.2D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.249545 2 H s 52 5.251025 4 H s - 33 -3.817087 2 H s 53 -3.819685 4 H s - 10 3.268216 1 Li s 98 3.196605 6 Li s - 14 -3.075292 1 Li s 102 -3.015576 6 Li s - 73 2.965514 5 Li s 131 2.967400 7 Li s + 32 5.285435 2 H s 52 5.291235 4 H s + 33 -3.772365 2 H s 53 -3.769992 4 H s + 10 2.998245 1 Li s 14 -2.944782 1 Li s + 98 2.931771 6 Li s 102 -2.943008 6 Li s + 73 2.859397 5 Li s 131 2.858717 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.833723D-01 - MO Center= 5.8D-03, 4.3D-02, 6.1D-03, r^2= 8.7D+00 + Vector 96 Occ=0.000000D+00 E= 4.861396D-01 + MO Center= 6.2D-03, 6.5D-02, 6.5D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.954195 1 Li s 102 -6.960068 6 Li s - 149 4.370339 8 H s 42 -4.325090 3 H s - 43 3.001238 3 H s 150 -2.859745 8 H s - 6 2.786068 1 Li s 94 -2.730075 6 Li s - 10 2.534777 1 Li s 114 -2.535521 6 Li dxz + 14 7.016859 1 Li s 102 -7.020022 6 Li s + 149 4.318698 8 H s 42 -4.291558 3 H s + 43 2.974995 3 H s 150 -2.873242 8 H s + 6 2.825325 1 Li s 94 -2.798655 6 Li s + 10 2.617159 1 Li s 8 -2.495873 1 Li py - Vector 97 Occ=0.000000D+00 E= 5.205618D-01 - MO Center= 1.6D-02, 3.6D-01, 1.8D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.190331D-01 + MO Center= 1.2D-02, 3.7D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.490168 6 Li s 67 4.124019 5 Li py - 125 4.095748 7 Li py 73 4.073104 5 Li s - 131 4.072194 7 Li s 14 -3.623356 1 Li s - 96 3.478438 6 Li py 8 3.153057 1 Li py - 126 2.673763 7 Li pz 66 2.611463 5 Li px + 102 -4.190382 6 Li s 67 4.103215 5 Li py + 125 4.075503 7 Li py 73 3.905506 5 Li s + 131 3.903634 7 Li s 14 -3.586522 1 Li s + 96 3.462750 6 Li py 8 3.192002 1 Li py + 126 2.742270 7 Li pz 66 2.679704 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.662941D-01 + MO Center= -1.6D-02, -8.6D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.806073 1 Li s 102 -20.649436 6 Li s + 7 -6.821527 1 Li px 9 -6.724057 1 Li pz + 95 -6.695780 6 Li px 97 -6.576937 6 Li pz + 6 -6.178240 1 Li s 94 6.149311 6 Li s + 26 -3.924384 1 Li dxz 114 3.820910 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.148362D-01 + MO Center= 5.4D-03, 3.6D-01, 7.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.479231 5 Li s 131 -11.486756 7 Li s + 126 -4.044434 7 Li pz 66 3.961630 5 Li px + 68 -3.883556 5 Li pz 124 3.840328 7 Li px + 67 3.628738 5 Li py 125 -3.590093 7 Li py + 143 -2.751530 7 Li dxz 85 2.734461 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.541769D-01 + MO Center= -3.3D-03, 3.4D-02, -3.1D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.999780 1 Li s 102 8.818953 6 Li s + 73 -8.713241 5 Li s 131 -8.706848 7 Li s + 65 4.368569 5 Li s 123 4.369335 7 Li s + 96 -3.984649 6 Li py 8 -3.841884 1 Li py + 126 -3.299593 7 Li pz 66 -3.243828 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.722360D-01 + MO Center= 2.7D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.477738 2 H s 52 -3.479803 4 H s + 67 -2.473931 5 Li py 125 2.462134 7 Li py + 73 -2.202838 5 Li s 131 2.199761 7 Li s + 86 1.644354 5 Li dyy 144 -1.629431 7 Li dyy + 145 -1.558719 7 Li dyz 84 1.526939 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.076028D-01 + MO Center= 5.8D-03, 1.9D-01, 6.8D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.092150 1 Li s 94 3.047897 6 Li s + 42 2.514819 3 H s 149 2.411639 8 H s + 69 -2.026023 5 Li s 127 -2.025469 7 Li s + 102 1.897854 6 Li s 126 1.857821 7 Li pz + 68 -1.844104 5 Li pz 66 1.829905 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.327326D-01 + MO Center= -4.4D-03, 2.8D-01, -1.3D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.839486 6 Li pz 95 -0.827697 6 Li px + 9 -0.819194 1 Li pz 7 0.806622 1 Li px + 24 0.656531 1 Li dxx 29 -0.656691 1 Li dzz + 112 0.616524 6 Li dxx 117 -0.611159 6 Li dzz + 116 0.590636 6 Li dyz 113 -0.575089 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.530482D-01 + MO Center= -7.3D-03, -6.6D-01, -1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.267660 6 Li s 10 2.197710 1 Li s + 102 2.067821 6 Li s 14 -1.963150 1 Li s + 94 1.470229 6 Li s 6 -1.429386 1 Li s + 43 -1.345577 3 H s 150 1.307893 8 H s + 115 -1.123031 6 Li dyy 27 1.056055 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.547813D-01 + MO Center= 6.9D-03, -6.6D-01, 3.8D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.554227 2 H s 52 -2.556009 4 H s + 97 -0.841613 6 Li pz 95 0.828609 6 Li px + 9 -0.771168 1 Li pz 7 0.760519 1 Li px + 69 0.761832 5 Li s 127 -0.761882 7 Li s + 112 -0.728964 6 Li dxx 117 0.724593 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.807739D-01 + MO Center= -7.5D-03, 1.5D-01, -7.3D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.811377 1 Li pz 29 -0.811403 1 Li dzz + 24 0.806251 1 Li dxx 7 0.796526 1 Li px + 112 0.753143 6 Li dxx 117 -0.754011 6 Li dzz + 97 0.732822 6 Li pz 95 -0.719357 6 Li px + 49 0.566243 3 H pz 156 -0.560756 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.156668D-01 + MO Center= 2.1D-02, 1.0D+00, 2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.334225 6 Li s 14 3.275551 1 Li s + 73 -3.244211 5 Li s 131 -3.244090 7 Li s + 43 -2.052745 3 H s 150 -1.988256 8 H s + 33 1.432310 2 H s 69 1.437732 5 Li s + 127 1.438234 7 Li s 53 1.429696 4 H s + + Vector 108 Occ=0.000000D+00 E= 9.524152D-01 + MO Center= -8.4D-03, -3.6D-01, -9.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.656847 2 H s 52 -4.661885 4 H s + 65 2.055379 5 Li s 123 -2.057584 7 Li s + 33 -1.969846 2 H s 53 1.973464 4 H s + 67 -1.410618 5 Li py 125 1.399512 7 Li py + 85 -1.182692 5 Li dxz 143 1.188362 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.630391D-01 + MO Center= 2.4D-02, 1.1D+00, 2.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.617754 1 Li s 102 -13.616364 6 Li s + 42 2.725962 3 H s 149 -2.685636 8 H s + 7 -2.361924 1 Li px 9 -2.331147 1 Li pz + 95 -2.251147 6 Li px 97 -2.205673 6 Li pz + 96 1.749069 6 Li py 15 1.626066 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.686845D-01 + MO Center= -1.0D-02, -5.2D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.198831 5 Li s 127 2.198197 7 Li s + 94 -1.843239 6 Li s 6 -1.756810 1 Li s + 102 1.680078 6 Li s 73 -1.261897 5 Li s + 131 -1.261479 7 Li s 33 -1.093623 2 H s + 53 -1.092276 4 H s 10 -1.082701 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.060340D+00 + MO Center= 2.0D-03, -1.2D-01, 1.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.787168 2 H s 52 4.788205 4 H s + 65 -3.573785 5 Li s 123 -3.573442 7 Li s + 69 2.812704 5 Li s 127 2.812990 7 Li s + 10 -2.576047 1 Li s 98 -2.578828 6 Li s + 149 1.729200 8 H s 42 1.699157 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.086727D+00 + MO Center= -1.4D-02, -8.5D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.467286 5 Li s 127 1.467597 7 Li s + 65 1.401971 5 Li s 123 1.400429 7 Li s + 108 -1.225363 6 Li dxz 20 -1.201630 1 Li dxz + 98 -1.132564 6 Li s 10 -1.106686 1 Li s + 26 0.956786 1 Li dxz 114 0.953791 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.115304D+00 + MO Center= 1.3D-02, 5.8D-01, 1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.779605 1 Li s 102 -6.676976 6 Li s + 41 2.933139 3 H s 148 -2.944823 8 H s + 6 2.620772 1 Li s 94 -2.585486 6 Li s + 10 1.640987 1 Li s 98 -1.622251 6 Li s + 149 -1.486452 8 H s 42 1.433518 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.146082D+00 + MO Center= 2.6D-03, -6.4D-01, -1.8D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.721974 1 Li dyz 110 0.715361 6 Li dyz + 19 0.706908 1 Li dxy 107 -0.707726 6 Li dxy + 116 -0.516306 6 Li dyz 113 0.509668 6 Li dxy + 28 0.506750 1 Li dyz 25 -0.497187 1 Li dxy + 136 -0.483468 7 Li dxy 81 0.477301 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.157865D+00 + MO Center= 1.3D-01, -2.7D-02, 1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.389380 1 Li s 94 -4.049007 6 Li s + 6 -3.348897 1 Li s 73 -3.153334 5 Li s + 131 -3.151311 7 Li s 98 -3.125413 6 Li s + 65 2.798269 5 Li s 123 2.793166 7 Li s + 102 1.926074 6 Li s 10 -1.864891 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.158616D+00 + MO Center= -1.3D-01, 2.8D-01, -1.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.279063 6 Li s 14 -3.537384 1 Li s + 10 -3.055523 1 Li s 6 -2.279337 1 Li s + 98 1.759509 6 Li s 148 -1.333446 8 H s + 41 1.253198 3 H s 27 1.114148 1 Li dyy + 78 -0.900601 5 Li dxy 139 -0.893699 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.164505D+00 + MO Center= -2.3D-02, -5.2D-02, -2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.011576 5 Li s 123 -5.012243 7 Li s + 69 2.482205 5 Li s 127 -2.483252 7 Li s + 73 -2.043943 5 Li s 131 2.045846 7 Li s + 88 -1.392711 5 Li dzz 141 1.399254 7 Li dxx + 83 -1.379245 5 Li dxx 146 1.368296 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196474D+00 + MO Center= 6.1D-03, -1.8D-01, 5.4D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.063765 6 Li dyz 113 -1.042460 6 Li dxy + 9 -1.011755 1 Li pz 28 -1.009669 1 Li dyz + 97 1.013110 6 Li pz 7 0.996662 1 Li px + 25 0.999077 1 Li dxy 95 -0.996421 6 Li px + 142 0.871271 7 Li dxy 87 -0.861208 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216046D+00 + MO Center= 2.4D-03, 2.4D-01, 4.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.761122 2 H s 53 -1.765478 4 H s + 32 1.311883 2 H s 52 -1.313328 4 H s + 126 -1.154434 7 Li pz 68 -1.147268 5 Li pz + 66 1.132273 5 Li px 124 1.131862 7 Li px + 143 -1.050663 7 Li dxz 85 1.042790 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.235158D+00 + MO Center= -3.7D-03, -9.5D-01, -8.8D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.925712 6 Li s 14 6.747122 1 Li s + 6 -3.665854 1 Li s 94 3.683825 6 Li s + 98 3.072468 6 Li s 10 -2.841099 1 Li s + 95 -1.726443 6 Li px 96 1.720299 6 Li py + 7 -1.706763 1 Li px 9 -1.686665 1 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.235500D+00 + MO Center= -7.2D-03, 5.2D-01, -4.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.358144 5 Li s 127 5.357623 7 Li s + 65 3.263887 5 Li s 123 3.265045 7 Li s + 10 -3.017655 1 Li s 43 -2.842453 3 H s + 98 -2.855793 6 Li s 150 -2.726551 8 H s + 32 2.158590 2 H s 52 2.159845 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.275057D+00 + MO Center= -1.3D-02, -2.9D-01, -1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.401175 2 H s 53 2.399915 4 H s + 32 -1.634577 2 H s 52 -1.633077 4 H s + 14 1.420818 1 Li s 94 1.212297 6 Li s + 10 -1.194940 1 Li s 73 -1.191984 5 Li s + 131 -1.193032 7 Li s 98 -1.092452 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.281849D+00 + MO Center= 2.8D-02, 7.8D-01, 3.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.601304 5 Li dxx 82 -0.600675 5 Li dzz + 135 0.602593 7 Li dxx 140 -0.597621 7 Li dzz + 156 -0.573842 8 H pz 154 0.566010 8 H px + 49 0.534211 3 H pz 47 -0.527801 3 H px + 23 -0.266276 1 Li dzz 18 0.264845 1 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.296184D+00 + MO Center= -1.3D-02, 2.7D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.438047 5 Li s 123 -1.437682 7 Li s + 79 -0.975296 5 Li dxz 137 0.970581 7 Li dxz + 69 -0.947673 5 Li s 127 0.946794 7 Li s + 33 -0.769580 2 H s 53 0.770167 4 H s + 32 0.759567 2 H s 52 -0.761044 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.301986D+00 + MO Center= 5.9D-04, -4.4D-01, -2.2D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.318782 1 Li s 102 -3.318789 6 Li s + 94 1.647049 6 Li s 6 -1.534983 1 Li s + 96 1.070709 6 Li py 8 -1.010160 1 Li py + 10 -0.692769 1 Li s 98 0.640481 6 Li s + 7 -0.615065 1 Li px 9 -0.612586 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.348335D+00 + MO Center= -2.1D-02, -1.1D+00, -2.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.467092 1 Li s 94 -6.489611 6 Li s + 115 2.332805 6 Li dyy 27 -2.287415 1 Li dyy + 98 -1.879642 6 Li s 10 1.845859 1 Li s + 114 -1.576569 6 Li dxz 26 1.531420 1 Li dxz + 29 -1.437763 1 Li dzz 117 1.421623 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.374435D+00 + MO Center= -8.5D-04, -6.1D-01, -6.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.600831 6 Li dxx 18 0.596255 1 Li dxx + 23 -0.598388 1 Li dzz 111 -0.598883 6 Li dzz + 78 0.511224 5 Li dxy 139 -0.502886 7 Li dyz + 136 -0.498708 7 Li dxy 81 0.490067 5 Li dyz + 37 -0.483876 2 H px 57 0.477415 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.398205D+00 + MO Center= -3.7D-03, -1.0D-01, -1.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.292825 1 Li s 6 1.280199 1 Li s + 73 1.235047 5 Li s 131 1.240994 7 Li s + 102 -1.232678 6 Li s 94 1.214885 6 Li s + 98 -0.973956 6 Li s 32 -0.959325 2 H s + 52 -0.959654 4 H s 10 -0.950852 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.445811D+00 + MO Center= -4.0D-02, 1.0D+00, -3.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.337345 3 H s 148 -5.176228 8 H s + 150 2.685955 8 H s 154 2.518914 8 H px + 47 2.488841 3 H px 156 2.480201 8 H pz + 49 2.449143 3 H pz 43 -2.144838 3 H s + 14 -2.072476 1 Li s 149 -1.998082 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.448253D+00 + MO Center= 6.6D-02, -2.0D-01, 5.9D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.510496 1 Li s 94 3.281055 6 Li s + 123 2.808099 7 Li s 65 2.793157 5 Li s + 148 1.847184 8 H s 102 -1.802004 6 Li s + 43 1.746789 3 H s 69 -1.694811 5 Li s + 127 -1.701540 7 Li s 10 1.539010 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.450011D+00 + MO Center= -1.3D-02, -2.4D-01, -7.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.110185 5 Li s 131 -4.098446 7 Li s + 65 1.714844 5 Li s 123 -1.691229 7 Li s + 33 -1.435891 2 H s 53 1.435892 4 H s + 86 -1.078256 5 Li dyy 144 1.060062 7 Li dyy + 83 -0.967337 5 Li dxx 146 0.969075 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.477568D+00 + MO Center= -6.0D-03, -2.3D-01, -1.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.728009 5 Li s 123 -2.718982 7 Li s + 73 1.461418 5 Li s 131 -1.457535 7 Li s + 83 -1.258959 5 Li dxx 146 1.259348 7 Li dzz + 88 -1.250254 5 Li dzz 141 1.243629 7 Li dxx + 86 -1.200116 5 Li dyy 144 1.193489 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.573117D+00 + MO Center= -1.6D-03, 1.2D-01, -7.1D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.080368 5 Li s 123 13.083489 7 Li s + 6 10.704086 1 Li s 94 10.644906 6 Li s + 86 -4.791895 5 Li dyy 144 -4.791625 7 Li dyy + 83 -4.454432 5 Li dxx 88 -4.468412 5 Li dzz + 141 -4.462694 7 Li dxx 146 -4.463546 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635151D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.454170 5 Li s 123 -16.452567 7 Li s + 86 -6.587092 5 Li dyy 144 6.576436 7 Li dyy + 83 -6.263240 5 Li dxx 146 6.282321 7 Li dzz + 88 -6.241066 5 Li dzz 141 6.230081 7 Li dxx + 61 -3.087468 5 Li s 119 3.087070 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.677260D+00 + MO Center= 3.1D-03, -5.5D-01, 6.8D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.195166 6 Li s 6 13.950463 1 Li s + 65 -8.971480 5 Li s 123 -8.975416 7 Li s + 115 -5.862818 6 Li dyy 27 -5.676523 1 Li dyy + 112 -5.509829 6 Li dxx 117 -5.506499 6 Li dzz + 24 -5.423000 1 Li dxx 29 -5.427667 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.698456D+00 + MO Center= -3.5D-02, -1.2D+00, -4.0D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.143200 1 Li s 102 -15.107909 6 Li s + 6 13.916238 1 Li s 94 -13.689835 6 Li s + 24 -6.643007 1 Li dxx 29 -6.620269 1 Li dzz + 112 6.533498 6 Li dxx 117 6.505416 6 Li dzz + 27 -6.048891 1 Li dyy 115 6.003103 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.245602D+00 + MO Center= 4.4D-02, 1.5D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.111837 8 H s 41 5.071657 3 H s + 149 2.525919 8 H s 42 -2.496857 3 H s + 94 2.087969 6 Li s 6 -2.014083 1 Li s + 14 1.605799 1 Li s 150 -1.594494 8 H s + 43 1.559536 3 H s 102 -1.548031 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.351804D+00 + MO Center= 2.5D-02, 1.4D+00, 3.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.028993 3 H s 149 1.928126 8 H s + 69 1.662285 5 Li s 127 1.662651 7 Li s + 41 -1.574371 3 H s 43 -1.465800 3 H s + 148 -1.423669 8 H s 150 -1.398088 8 H s + 6 -1.324058 1 Li s 32 -1.273878 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.463573D+00 + MO Center= -2.7D-02, -6.7D-01, -2.1D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.376145 2 H s 52 2.324419 4 H s + 102 -2.199896 6 Li s 73 2.151555 5 Li s + 14 -2.132810 1 Li s 31 -2.120488 2 H s + 131 2.121807 7 Li s 51 -2.086243 4 H s + 33 -1.611263 2 H s 53 -1.592381 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.474187D+00 + MO Center= -2.7D-03, -8.2D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.303034 4 H s 32 3.264065 2 H s + 51 2.167660 4 H s 31 -2.133547 2 H s + 131 -1.831653 7 Li s 73 1.798721 5 Li s + 50 -1.180136 4 H s 30 1.161761 2 H s + 53 1.151503 4 H s 33 -1.126981 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.229109D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.823700 1 Li s 73 -1.718693 5 Li s + 131 -1.719104 7 Li s 69 1.695959 5 Li s + 127 1.696083 7 Li s 102 1.611274 6 Li s + 10 -1.266512 1 Li s 98 -1.258096 6 Li s + 43 -1.132490 3 H s 150 -1.080941 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.465530D+00 + MO Center= -1.8D-02, -8.6D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.554369 1 Li s 14 -1.543325 1 Li s + 94 -1.534841 6 Li s 102 1.542172 6 Li s + 98 1.029328 6 Li s 10 -1.007038 1 Li s + 34 -0.657567 2 H px 54 -0.657412 4 H px + 36 -0.647547 2 H pz 56 -0.646210 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.485492D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664639 2 H px 54 -0.664173 4 H px + 36 0.652634 2 H pz 56 -0.654689 4 H pz + 37 -0.596576 2 H px 57 0.595764 4 H px + 39 -0.585327 2 H pz 59 0.587729 4 H pz + 97 0.582470 6 Li pz 9 -0.576839 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528379D+00 + MO Center= -2.2D-02, -9.0D-01, -1.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.421921 5 Li s 123 -1.427824 7 Li s + 73 -0.965277 5 Li s 131 0.967957 7 Li s + 35 -0.846811 2 H py 55 0.845333 4 H py + 38 0.835521 2 H py 58 -0.834506 4 H py + 67 -0.579959 5 Li py 125 0.580978 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.536191D+00 + MO Center= -4.7D-03, -5.1D-01, -1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.158701 5 Li s 123 1.150566 7 Li s + 32 -1.011629 2 H s 52 -1.012962 4 H s + 55 0.860038 4 H py 35 0.855105 2 H py + 42 0.809665 3 H s 58 -0.809467 4 H py + 38 -0.804032 2 H py 149 0.799106 8 H s + + Vector 146 Occ=0.000000D+00 E= 3.590985D+00 + MO Center= -1.6D-02, -7.0D-01, -1.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.688002 2 H s 52 -1.686142 4 H s + 65 1.156700 5 Li s 123 -1.153478 7 Li s + 56 0.593985 4 H pz 34 -0.585410 2 H px + 36 0.576332 2 H pz 54 -0.566496 4 H px + 59 -0.520346 4 H pz 37 0.512941 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.600389D+00 + MO Center= 3.9D-03, -2.3D-02, -2.0D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.607860 1 Li s 94 1.571550 6 Li s + 42 0.855561 3 H s 149 0.848431 8 H s + 73 0.837036 5 Li s 131 0.835615 7 Li s + 14 -0.825874 1 Li s 102 -0.816085 6 Li s + 123 -0.713843 7 Li s 65 -0.709245 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.664217D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.373406 5 Li s 123 -1.373972 7 Li s + 46 -0.635256 3 H pz 153 -0.637984 8 H pz + 44 0.625522 3 H px 151 0.628325 8 H px + 32 0.604304 2 H s 52 -0.605445 4 H s + 49 0.547343 3 H pz 156 0.547261 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.808147D+00 + MO Center= 9.1D-03, 3.7D-01, 1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.299076 2 H s 52 2.298867 4 H s + 69 1.399286 5 Li s 127 1.399385 7 Li s + 42 1.231977 3 H s 149 1.226259 8 H s + 98 -0.917691 6 Li s 10 -0.898011 1 Li s + 43 -0.886001 3 H s 102 0.861680 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.863189D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672471 3 H pz 153 0.668683 8 H pz + 44 0.662154 3 H px 151 -0.658688 8 H px + 49 0.631757 3 H pz 156 -0.628080 8 H pz + 47 -0.622509 3 H px 154 0.618467 8 H px + 124 0.149910 7 Li px 68 -0.147875 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.868166D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.343889 6 Li s 14 4.262748 1 Li s + 94 1.002679 6 Li s 6 -0.937951 1 Li s + 42 0.935349 3 H s 152 -0.937716 8 H py + 45 0.928219 3 H py 149 -0.925409 8 H s + 48 -0.870173 3 H py 155 0.858827 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.292730D+00 + MO Center= 2.9D-04, -3.0D-02, 8.9D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.438658 5 Li s 123 2.439854 7 Li s + 94 -1.718628 6 Li s 6 -1.694858 1 Li s + 60 -0.875211 5 Li s 118 -0.875644 7 Li s + 61 0.761373 5 Li s 119 0.761761 7 Li s + 1 0.752880 1 Li s 89 0.756339 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.332894D+00 + MO Center= -2.4D-02, -1.2D+00, -3.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.348824 1 Li s 94 -3.338343 6 Li s + 14 -2.103463 1 Li s 102 2.098745 6 Li s + 1 -1.166468 1 Li s 89 1.163804 6 Li s + 2 1.056154 1 Li s 90 -1.054062 6 Li s + 98 1.058240 6 Li s 10 -1.047328 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.341298D+00 + MO Center= 1.4D-02, 8.3D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.086631 5 Li s 123 -3.085215 7 Li s + 60 -1.147952 5 Li s 118 1.147645 7 Li s + 61 0.986738 5 Li s 119 -0.986533 7 Li s + 80 -0.722092 5 Li dyy 138 0.721756 7 Li dyy + 77 -0.695114 5 Li dxx 82 -0.696683 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.397101D+00 + MO Center= -7.0D-03, -3.7D-01, -8.6D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.458068 1 Li s 94 2.452667 6 Li s + 65 2.116507 5 Li s 123 2.116594 7 Li s + 1 -0.867171 1 Li s 89 -0.867666 6 Li s + 60 -0.736756 5 Li s 118 -0.736795 7 Li s + 115 -0.695894 6 Li dyy 2 0.690155 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.723394D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.744924 3 H s 148 -1.746960 8 H s + 42 1.378053 3 H s 149 -1.379223 8 H s + 102 1.162636 6 Li s 14 -1.139123 1 Li s + 47 1.093056 3 H px 154 1.097236 8 H px + 49 1.075706 3 H pz 156 1.080691 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284361D+00 - MO Center= -1.1D+00, 8.2D-01, 1.1D+00, r^2= 1.1D+00 + Vector 1 Occ=1.000000D+00 E=-2.283508D+00 + MO Center= 4.4D-01, 8.3D-01, -4.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.596129 7 Li s 119 0.385260 7 Li s - 60 0.173159 5 Li s + 60 0.506958 5 Li s 118 0.358074 7 Li s + 61 0.328008 5 Li s 119 0.231990 7 Li s + 65 0.058021 5 Li s 86 -0.041839 5 Li dyy + 83 -0.040547 5 Li dxx 88 -0.040572 5 Li dzz + 123 0.037886 7 Li s 141 -0.027998 7 Li dxx - Vector 2 Occ=1.000000D+00 E=-2.284308D+00 - MO Center= 1.1D+00, 8.3D-01, -1.1D+00, r^2= 1.1D+00 + Vector 2 Occ=1.000000D+00 E=-2.283480D+00 + MO Center= -4.2D-01, 8.2D-01, 4.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.596212 5 Li s 61 0.384869 5 Li s - 118 -0.173448 7 Li s + 118 0.507130 7 Li s 60 -0.358317 5 Li s + 119 0.327234 7 Li s 61 -0.230898 5 Li s + 123 0.066797 7 Li s 65 -0.050284 5 Li s + 144 -0.046615 7 Li dyy 146 -0.042708 7 Li dzz + 141 -0.042044 7 Li dxx 86 0.034763 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.267011D+00 - MO Center= -5.1D-01, -1.2D+00, -5.1D-01, r^2= 1.4D+00 + Vector 3 Occ=1.000000D+00 E=-2.267820D+00 + MO Center= -2.1D-01, -1.2D+00, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.540476 1 Li s 2 0.349118 1 Li s - 89 0.303911 6 Li s 90 0.197770 6 Li s + 1 0.481252 1 Li s 89 0.390872 6 Li s + 2 0.311280 1 Li s 90 0.253462 6 Li s + 6 0.068866 1 Li s 94 0.061974 6 Li s + 24 -0.041998 1 Li dxx 29 -0.041992 1 Li dzz + 27 -0.041220 1 Li dyy 115 -0.033566 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.266328D+00 - MO Center= 4.7D-01, -1.2D+00, 4.5D-01, r^2= 1.4D+00 + Vector 4 Occ=1.000000D+00 E=-2.267194D+00 + MO Center= 1.7D-01, -1.2D+00, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.541060 6 Li s 90 0.346983 6 Li s - 1 -0.304942 1 Li s 102 0.200168 6 Li s - 14 -0.198933 1 Li s 2 -0.194121 1 Li s + 89 0.482018 6 Li s 1 -0.391810 1 Li s + 90 0.308600 6 Li s 2 -0.250221 1 Li s + 14 -0.209526 1 Li s 102 0.209753 6 Li s + 98 0.069885 6 Li s 10 -0.064123 1 Li s + 112 -0.049460 6 Li dxx 117 -0.049113 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.542945D-01 - MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.538391D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242731 3 H s 148 0.242923 8 H s - 40 0.191004 3 H s 147 0.190942 8 H s - 42 0.185372 3 H s 149 0.184215 8 H s + 41 0.242577 3 H s 148 0.242664 8 H s + 40 0.191062 3 H s 147 0.190962 8 H s + 42 0.185779 3 H s 149 0.184549 8 H s + 69 0.080527 5 Li s 127 0.080528 7 Li s + 65 0.077682 5 Li s 123 0.077672 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.668582D-01 - MO Center= -1.7D-02, -8.2D-01, -2.1D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.666869D-01 + MO Center= -1.6D-02, -8.1D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.243033 2 H s 52 0.243019 4 H s - 31 0.185305 2 H s 51 0.185296 4 H s - 6 0.173658 1 Li s 94 0.172422 6 Li s + 32 0.244228 2 H s 52 0.244406 4 H s + 31 0.185328 2 H s 51 0.185467 4 H s + 6 0.173475 1 Li s 94 0.172862 6 Li s + 30 0.148531 2 H s 50 0.148644 4 H s + 65 0.104481 5 Li s 123 0.104404 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.192030D-01 - MO Center= -1.7D-02, -8.6D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.206005D-01 + MO Center= -1.7D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265100 2 H s 52 -0.265106 4 H s - 31 0.209228 2 H s 51 -0.209239 4 H s - 30 0.163090 2 H s 50 -0.163098 4 H s + 32 0.264324 2 H s 52 -0.264166 4 H s + 31 0.209067 2 H s 51 -0.208943 4 H s + 30 0.163140 2 H s 50 -0.163047 4 H s + 65 -0.132968 5 Li s 123 0.133035 7 Li s + 73 -0.065651 5 Li s 131 0.065649 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.440453D-01 - MO Center= -1.2D-03, 3.0D-01, 6.3D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.436127D-01 + MO Center= 1.7D-03, 2.9D-01, 3.1D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.912870 6 Li s 14 0.891538 1 Li s - 42 0.319349 3 H s 149 -0.318047 8 H s - 10 0.272737 1 Li s 98 -0.273813 6 Li s - 6 0.254783 1 Li s 94 -0.252769 6 Li s + 102 -0.929679 6 Li s 14 0.913980 1 Li s + 42 0.318206 3 H s 149 -0.316994 8 H s + 10 0.277208 1 Li s 98 -0.278391 6 Li s + 6 0.256946 1 Li s 94 -0.255669 6 Li s + 43 0.125387 3 H s 150 -0.124345 8 H s - Vector 9 Occ=0.000000D+00 E=-1.193433D-01 - MO Center= -1.1D-02, -5.4D-01, -1.1D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.195522D-01 + MO Center= -2.1D-02, -1.1D+00, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.223575 6 Li s 10 0.205500 1 Li s - 14 0.203669 1 Li s 98 0.197588 6 Li s - 33 0.176843 2 H s 53 0.176967 4 H s + 102 0.287212 6 Li s 14 0.276294 1 Li s + 10 0.252762 1 Li s 98 0.246141 6 Li s + 73 -0.190749 5 Li s 131 -0.191345 7 Li s + 33 0.173519 2 H s 53 0.173553 4 H s + 32 -0.143143 2 H s 52 -0.143336 4 H s - Vector 10 Occ=0.000000D+00 E=-1.157579D-01 - MO Center= -2.4D-02, -1.1D+00, -2.2D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.161135D-01 + MO Center= -6.3D-03, -5.1D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.409895 1 Li s 73 -0.405766 5 Li s - 131 -0.407018 7 Li s 102 0.398674 6 Li s - 69 -0.378718 5 Li s 127 -0.380202 7 Li s - 65 -0.345750 5 Li s 123 -0.347142 7 Li s - 10 0.269058 1 Li s 98 0.266683 6 Li s + 73 -0.381090 5 Li s 131 -0.380697 7 Li s + 14 0.367022 1 Li s 69 -0.363159 5 Li s + 127 -0.362770 7 Li s 102 0.353500 6 Li s + 65 -0.349025 5 Li s 123 -0.348616 7 Li s + 10 0.236526 1 Li s 98 0.234149 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.103523D-01 - MO Center= 4.2D-02, 1.5D+00, 4.0D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.100578D-01 + MO Center= 3.4D-02, 1.5D+00, 4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.722253 5 Li s 131 -0.720792 7 Li s - 69 0.494113 5 Li s 127 -0.492942 7 Li s - 65 0.462805 5 Li s 123 -0.461788 7 Li s - 32 0.187045 2 H s 52 -0.187253 4 H s - 33 0.153959 2 H s 53 -0.153728 4 H s + 73 0.728138 5 Li s 131 -0.728113 7 Li s + 69 0.488675 5 Li s 127 -0.488920 7 Li s + 65 0.461759 5 Li s 123 -0.462001 7 Li s + 32 0.186145 2 H s 52 -0.186040 4 H s + 33 0.151057 2 H s 53 -0.151302 4 H s - Vector 12 Occ=0.000000D+00 E=-8.750345D-02 - MO Center= -2.1D-02, -2.0D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.733684D-02 + MO Center= -1.7D-02, -2.0D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213303 1 Li pz 97 0.211807 6 Li pz - 7 0.209984 1 Li px 95 -0.208522 6 Li px - 13 -0.175214 1 Li pz 101 0.174601 6 Li pz - 11 0.172454 1 Li px 99 -0.172029 6 Li px - 124 0.162882 7 Li px 68 -0.160517 5 Li pz + 9 -0.213384 1 Li pz 97 0.212381 6 Li pz + 7 0.209973 1 Li px 95 -0.208948 6 Li px + 13 -0.176599 1 Li pz 101 0.175989 6 Li pz + 11 0.173774 1 Li px 99 -0.173104 6 Li px + 124 0.162973 7 Li px 66 -0.159829 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.398502D-02 - MO Center= -2.8D-01, -1.2D+00, -2.8D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.371151D-02 + MO Center= -1.7D-01, -1.2D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.730850 1 Li s 102 -1.274327 6 Li s - 10 0.979428 1 Li s 98 -0.904155 6 Li s - 43 -0.853272 3 H s 150 0.783318 8 H s - 42 -0.354189 3 H s 6 0.332034 1 Li s - 149 0.326301 8 H s 94 -0.281017 6 Li s + 14 1.651125 1 Li s 102 -1.386087 6 Li s + 10 0.978012 1 Li s 98 -0.937962 6 Li s + 43 -0.839078 3 H s 150 0.801928 8 H s + 42 -0.350103 3 H s 149 0.334561 8 H s + 6 0.324022 1 Li s 94 -0.296458 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.195410D-02 - MO Center= 2.7D-01, 2.6D-01, 2.6D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.150329D-02 + MO Center= 1.6D-01, 2.6D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.881054 6 Li s 73 -1.670807 5 Li s - 131 -1.668901 7 Li s 14 1.433747 1 Li s - 33 -0.475804 2 H s 53 -0.475582 4 H s - 98 0.465430 6 Li s 150 -0.412510 8 H s - 16 0.287004 1 Li py 104 0.286332 6 Li py + 102 1.828333 6 Li s 73 -1.708374 5 Li s + 131 -1.708469 7 Li s 14 1.568005 1 Li s + 33 -0.476862 2 H s 53 -0.477144 4 H s + 98 0.403600 6 Li s 150 -0.362531 8 H s + 16 0.294460 1 Li py 104 0.293989 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.275455D-02 - MO Center= 1.2D-02, 1.8D+00, 9.4D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.272952D-02 + MO Center= 8.6D-02, 1.8D+00, 1.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.541421 1 Li s 98 0.514152 6 Li s - 129 0.332972 7 Li py 71 0.327324 5 Li py - 69 -0.282024 5 Li s 6 0.280586 1 Li s - 33 -0.279475 2 H s 53 -0.277722 4 H s - 94 0.275477 6 Li s 127 -0.266332 7 Li s + 10 0.534346 1 Li s 98 0.510724 6 Li s + 71 0.330060 5 Li py 129 0.327533 7 Li py + 53 -0.285991 4 H s 6 0.283859 1 Li s + 33 -0.283436 2 H s 94 0.279300 6 Li s + 73 0.269037 5 Li s 131 0.270006 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.219332D-02 - MO Center= 2.6D-02, -1.1D+00, -5.0D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.237784D-02 + MO Center= -5.1D-02, -1.1D+00, 2.5D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.677490 7 Li s 69 0.671145 5 Li s - 75 0.309212 5 Li py 123 -0.309211 7 Li s - 65 0.306250 5 Li s 133 -0.304545 7 Li py - 72 0.209530 5 Li pz 70 -0.201176 5 Li px - 128 -0.201474 7 Li px 130 0.199930 7 Li pz + 69 0.697582 5 Li s 127 -0.690744 7 Li s + 65 0.310792 5 Li s 123 -0.307675 7 Li s + 133 -0.307685 7 Li py 75 0.300921 5 Li py + 72 0.210034 5 Li pz 128 -0.210561 7 Li px + 130 0.208495 7 Li pz 70 -0.201652 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.057054D-02 - MO Center= -9.1D-02, 1.4D+00, -8.2D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.032961D-02 + MO Center= -4.2D-02, 1.4D+00, -3.5D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.272995 6 Li s 14 11.187557 1 Li s - 15 1.497751 1 Li px 17 1.476186 1 Li pz - 103 1.471024 6 Li px 105 1.444429 6 Li pz - 98 -1.434112 6 Li s 10 1.420910 1 Li s - 132 0.683382 7 Li px 76 0.672368 5 Li pz + 102 -11.077739 6 Li s 14 11.016512 1 Li s + 98 -1.476753 6 Li s 10 1.465057 1 Li s + 15 1.463089 1 Li px 17 1.442147 1 Li pz + 103 1.441849 6 Li px 105 1.416027 6 Li pz + 132 0.672731 7 Li px 74 0.662942 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.924159D-02 - MO Center= 7.1D-02, -1.1D+00, 6.6D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.905768D-02 + MO Center= 3.1D-02, -1.2D+00, 2.2D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.462641 5 Li s 131 2.459187 7 Li s - 102 -1.903089 6 Li s 14 -1.303277 1 Li s - 104 -0.741535 6 Li py 16 -0.669159 1 Li py - 103 0.548128 6 Li px 105 0.535910 6 Li pz - 15 -0.495483 1 Li px 17 -0.491010 1 Li pz + 73 2.538167 5 Li s 131 2.541170 7 Li s + 102 -1.837871 6 Li s 14 -1.522514 1 Li s + 104 -0.753707 6 Li py 16 -0.697621 1 Li py + 103 0.524723 6 Li px 105 0.512254 6 Li pz + 15 -0.509095 1 Li px 17 -0.504767 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.273318D-02 - MO Center= 1.3D-02, 3.7D+00, 1.5D-01, r^2= 6.0D+01 + Vector 19 Occ=0.000000D+00 E=-4.252385D-02 + MO Center= 1.9D-01, 3.7D+00, -3.1D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.098174 7 Li s 73 6.882153 5 Li s - 133 1.616064 7 Li py 75 -1.602071 5 Li py - 134 1.572924 7 Li pz 74 -1.507478 5 Li px - 132 -1.485405 7 Li px 76 1.469881 5 Li pz - 127 -0.430254 7 Li s 69 0.420037 5 Li s + 73 6.992749 5 Li s 131 -6.549797 7 Li s + 75 -1.603791 5 Li py 74 -1.544210 5 Li px + 133 1.527140 7 Li py 76 1.503059 5 Li pz + 134 1.507366 7 Li pz 132 -1.421380 7 Li px + 69 0.430670 5 Li s 127 -0.408033 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.261009D-02 - MO Center= -1.7D-02, -3.1D+00, -1.5D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.249644D-02 + MO Center= -1.8D-01, -2.9D+00, 3.9D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.269861 1 Li s 73 -9.109095 5 Li s - 102 8.881364 6 Li s 131 -8.902650 7 Li s - 16 2.344629 1 Li py 104 2.335850 6 Li py - 74 1.383362 5 Li px 134 1.369396 7 Li pz - 76 -1.346857 5 Li pz 132 -1.291214 7 Li px + 14 9.214780 1 Li s 131 -9.157860 7 Li s + 102 8.922733 6 Li s 73 -8.814238 5 Li s + 16 2.322539 1 Li py 104 2.327107 6 Li py + 134 1.435187 7 Li pz 132 -1.355498 7 Li px + 74 1.331965 5 Li px 76 -1.298777 5 Li pz - Vector 21 Occ=0.000000D+00 E=-3.868839D-02 - MO Center= -1.1D-01, -2.0D+00, -1.2D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.872889D-02 + MO Center= -8.5D-02, -2.0D+00, -9.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.534664 5 Li s 131 -11.524270 7 Li s - 75 -2.625483 5 Li py 133 2.616561 7 Li py - 17 2.183302 1 Li pz 15 -2.151913 1 Li px - 105 2.127748 6 Li pz 103 -2.095079 6 Li px - 134 0.597748 7 Li pz 74 -0.575380 5 Li px + 73 11.833291 5 Li s 131 -11.825002 7 Li s + 75 -2.657314 5 Li py 133 2.650333 7 Li py + 17 2.184591 1 Li pz 15 -2.147595 1 Li px + 105 2.144115 6 Li pz 103 -2.106428 6 Li px + 134 0.678367 7 Li pz 74 -0.657170 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.765178D-02 - MO Center= 4.6D-02, 6.9D-01, 4.8D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.738159D-02 + MO Center= 3.1D-02, 6.9D-01, 3.5D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.166526 7 Li px 74 1.158768 5 Li px - 76 1.150598 5 Li pz 134 -1.142996 7 Li pz - 103 0.279880 6 Li px 105 -0.279917 6 Li pz - 17 0.197213 1 Li pz 15 -0.196136 1 Li px - 13 -0.176585 1 Li pz 131 0.176951 7 Li s + 132 -1.164465 7 Li px 74 1.154117 5 Li px + 76 1.144939 5 Li pz 134 -1.134232 7 Li pz + 105 -0.266927 6 Li pz 103 0.260043 6 Li px + 17 0.210502 1 Li pz 15 -0.206266 1 Li px + 13 -0.175799 1 Li pz 11 0.172900 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.727065D-02 - MO Center= -2.9D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.695179D-02 + MO Center= -1.9D-01, 1.0D+00, -1.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.199713 1 Li s 73 -6.214278 5 Li s - 131 -6.202635 7 Li s 102 5.182061 6 Li s - 75 1.792533 5 Li py 133 1.781416 7 Li py - 15 1.590510 1 Li px 17 1.570062 1 Li pz - 103 -1.204807 6 Li px 105 -1.184202 6 Li pz + 14 7.241002 1 Li s 73 -6.544969 5 Li s + 131 -6.543580 7 Li s 102 5.807611 6 Li s + 75 1.845701 5 Li py 133 1.834953 7 Li py + 15 1.566903 1 Li px 17 1.544921 1 Li pz + 103 -1.292278 6 Li px 105 -1.268365 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.655975D-02 - MO Center= 2.5D-01, -3.1D+00, 2.4D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.631450D-02 + MO Center= 1.5D-01, -3.1D+00, 1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.287895 6 Li s 14 -12.011755 1 Li s - 103 -2.305280 6 Li px 104 2.306021 6 Li py - 105 -2.262066 6 Li pz 15 -2.130182 1 Li px - 17 -2.108694 1 Li pz 16 -1.986224 1 Li py - 150 -0.714509 8 H s 98 0.694437 6 Li s + 102 -12.890761 6 Li s 14 11.999974 1 Li s + 104 -2.275586 6 Li py 103 2.239021 6 Li px + 105 2.186817 6 Li pz 15 2.140818 1 Li px + 17 2.114442 1 Li pz 16 1.994201 1 Li py + 150 0.718848 8 H s 98 -0.702358 6 Li s - Vector 25 Occ=0.000000D+00 E=-3.087941D-02 - MO Center= 1.2D-02, -1.2D+00, 5.0D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.068341D-02 + MO Center= -7.4D-03, -1.2D+00, -1.2D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.474859 6 Li pz 103 -4.394185 6 Li px - 17 -4.368268 1 Li pz 15 4.300642 1 Li px - 132 -3.005269 7 Li px 74 2.989351 5 Li px - 76 2.955900 5 Li pz 134 -2.947791 7 Li pz - 101 0.321091 6 Li pz 13 -0.318506 1 Li pz + 105 4.457145 6 Li pz 17 -4.392072 1 Li pz + 103 -4.383855 6 Li px 15 4.325135 1 Li px + 74 2.981537 5 Li px 132 -2.955884 7 Li px + 134 -2.933273 7 Li pz 76 2.906990 5 Li pz + 101 0.332226 6 Li pz 13 -0.327736 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.036456D-02 - MO Center= 2.9D-02, 1.7D+00, 1.1D-01, r^2= 6.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.025996D-02 + MO Center= 7.2D-02, 1.7D+00, 4.4D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.072872 1 Li s 73 -13.673385 5 Li s - 102 13.399307 6 Li s 131 -13.462891 7 Li s - 75 2.972852 5 Li py 133 2.981637 7 Li py - 104 2.107392 6 Li py 16 1.959969 1 Li py - 10 -1.098790 1 Li s 98 -1.095078 6 Li s + 14 13.829286 1 Li s 131 -13.506873 7 Li s + 73 -13.419944 5 Li s 102 13.449111 6 Li s + 75 2.949718 5 Li py 133 2.932880 7 Li py + 104 2.101530 6 Li py 16 1.981766 1 Li py + 10 -1.168882 1 Li s 98 -1.156876 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.001916D-02 - MO Center= -7.6D-03, -5.2D-01, -1.2D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.974819D-02 + MO Center= -8.9D-03, -5.3D-01, -1.1D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 5.896694 1 Li py 104 -5.662899 6 Li py - 14 -5.322795 1 Li s 102 5.347073 6 Li s - 103 -3.632352 6 Li px 105 -3.593801 6 Li pz - 15 -3.418292 1 Li px 17 -3.340353 1 Li pz - 74 2.719868 5 Li px 132 2.723850 7 Li px + 14 5.948029 1 Li s 16 -5.892584 1 Li py + 102 -5.922004 6 Li s 104 5.636706 6 Li py + 103 3.688555 6 Li px 105 3.658220 6 Li pz + 15 3.487060 1 Li px 17 3.403131 1 Li pz + 74 -2.695127 5 Li px 132 -2.704496 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.955452D-02 - MO Center= 4.3D-02, 3.7D-01, -2.4D-02, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E=-2.942587D-02 + MO Center= -3.3D-03, 3.0D-01, 3.5D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.916910 5 Li s 131 -17.990224 7 Li s - 76 4.180877 5 Li pz 132 -4.111771 7 Li px - 134 4.126972 7 Li pz 74 -4.070457 5 Li px - 133 -1.243800 7 Li py 75 1.221977 5 Li py - 127 0.716339 7 Li s 69 -0.711387 5 Li s + 73 18.407119 5 Li s 131 -18.318955 7 Li s + 76 4.207140 5 Li pz 132 -4.130889 7 Li px + 134 4.126815 7 Li pz 74 -4.071411 5 Li px + 133 -1.113652 7 Li py 75 1.053033 5 Li py + 69 -0.741348 5 Li s 127 0.741188 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.643389D-02 - MO Center= 9.0D-03, 1.3D+00, 1.1D-02, r^2= 5.9D+01 + Vector 29 Occ=0.000000D+00 E=-2.657985D-02 + MO Center= 2.0D-02, 1.3D+00, 2.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -24.255098 5 Li s 102 24.325580 6 Li s - 131 -24.230367 7 Li s 14 23.067472 1 Li s - 75 4.760584 5 Li py 133 4.719071 7 Li py - 104 3.289454 6 Li py 16 3.184891 1 Li py - 134 3.178633 7 Li pz 74 3.103827 5 Li px + 73 -25.921959 5 Li s 131 -25.921964 7 Li s + 102 25.621202 6 Li s 14 25.199958 1 Li s + 75 4.999830 5 Li py 133 4.966139 7 Li py + 104 3.597444 6 Li py 16 3.527386 1 Li py + 134 3.344764 7 Li pz 74 3.268831 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.125212D-02 - MO Center= -1.2D-02, 2.7D-01, -9.8D-03, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.101093D-02 + MO Center= -8.8D-03, 2.6D-01, -7.6D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.026600 1 Li s 102 -100.715054 6 Li s - 15 12.617876 1 Li px 17 12.452788 1 Li pz - 103 12.367734 6 Li px 105 12.138199 6 Li pz - 104 -6.880191 6 Li py 16 6.109982 1 Li py - 74 3.413563 5 Li px 132 3.383742 7 Li px + 14 102.382234 1 Li s 102 -102.382318 6 Li s + 15 12.751658 1 Li px 17 12.578056 1 Li pz + 103 12.522120 6 Li px 105 12.285763 6 Li pz + 104 -7.006461 6 Li py 16 6.088425 1 Li py + 74 3.401725 5 Li px 132 3.404784 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.761733D-02 - MO Center= -4.8D-02, -3.2D+00, 1.1D-02, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-1.787700D-02 + MO Center= -3.5D-02, -3.3D+00, -5.8D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.566100 6 Li s 73 -41.848644 5 Li s - 14 39.990745 1 Li s 131 -39.568676 7 Li s - 104 8.223534 6 Li py 16 7.744983 1 Li py - 75 5.992288 5 Li py 133 5.544192 7 Li py - 15 4.210130 1 Li px 105 -4.147377 6 Li pz + 102 41.169345 6 Li s 14 39.970450 1 Li s + 73 -39.877571 5 Li s 131 -40.062235 7 Li s + 104 8.098719 6 Li py 16 7.711223 1 Li py + 75 5.607176 5 Li py 133 5.602036 7 Li py + 15 4.137591 1 Li px 17 4.130303 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.736749D-02 - MO Center= -9.3D-03, -1.5D+00, -9.1D-02, r^2= 7.1D+01 + Vector 32 Occ=0.000000D+00 E=-1.763039D-02 + MO Center= -4.0D-02, -1.4D+00, -3.9D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -42.238041 7 Li s 73 40.124024 5 Li s - 133 7.673580 7 Li py 75 -7.412900 5 Li py - 17 5.160082 1 Li pz 103 -5.032811 6 Li px - 15 -4.878664 1 Li px 105 4.891081 6 Li pz - 134 4.091516 7 Li pz 74 -3.803818 5 Li px + 73 42.677392 5 Li s 131 -42.534923 7 Li s + 75 -7.740902 5 Li py 133 7.680382 7 Li py + 17 5.137706 1 Li pz 105 5.106284 6 Li pz + 15 -5.065456 1 Li px 103 -5.005227 6 Li px + 134 4.236879 7 Li pz 74 -4.147044 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.175154D-02 - MO Center= -2.0D-02, 3.9D-01, -1.8D-02, r^2= 7.0D+01 + Vector 33 Occ=0.000000D+00 E=-1.217940D-02 + MO Center= -1.2D-02, 1.9D-01, -1.2D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.441182 5 Li s 131 -40.520512 7 Li s - 134 6.930691 7 Li pz 76 6.856888 5 Li pz - 74 -6.795610 5 Li px 132 -6.774431 7 Li px - 75 -3.761482 5 Li py 133 3.702956 7 Li py - 69 2.278509 5 Li s 127 -2.278326 7 Li s + 73 38.064479 5 Li s 131 -38.038522 7 Li s + 134 6.711432 7 Li pz 74 -6.592538 5 Li px + 76 6.619215 5 Li pz 132 -6.526831 7 Li px + 75 -3.342733 5 Li py 133 3.271664 7 Li py + 69 2.354283 5 Li s 127 -2.354980 7 Li s - Vector 34 Occ=0.000000D+00 E=-8.451199D-03 - MO Center= -8.8D-02, -4.6D-01, -8.7D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.272387D-03 + MO Center= -6.8D-02, -4.3D-01, -7.0D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.332338 1 Li s 102 -10.222686 6 Li s - 150 -6.461866 8 H s 43 6.300083 3 H s - 10 -3.936761 1 Li s 98 3.469567 6 Li s - 16 2.289452 1 Li py 104 -1.974513 6 Li py - 12 -1.442625 1 Li py 15 1.429750 1 Li px + 14 12.302693 1 Li s 102 -10.849994 6 Li s + 150 -6.488780 8 H s 43 6.370513 3 H s + 10 -3.948062 1 Li s 98 3.535444 6 Li s + 16 2.193796 1 Li py 104 -2.013650 6 Li py + 15 1.450215 1 Li px 17 1.439012 1 Li pz - Vector 35 Occ=0.000000D+00 E=-5.208962D-03 - MO Center= 2.7D-02, 1.6D-01, 2.6D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.078741D-03 + MO Center= 5.7D-02, 4.1D-01, 5.0D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.723706 6 Li pz 103 -3.683319 6 Li px - 15 3.629701 1 Li px 17 -3.647645 1 Li pz - 74 2.943387 5 Li px 134 -2.855375 7 Li pz - 132 -2.822101 7 Li px 76 2.730992 5 Li pz - 99 1.381641 6 Li px 101 -1.379183 6 Li pz + 14 21.520826 1 Li s 73 -21.045538 5 Li s + 131 -21.038516 7 Li s 102 20.618746 6 Li s + 98 -6.933795 6 Li s 10 -6.591375 1 Li s + 33 4.245685 2 H s 53 4.231321 4 H s + 69 4.228570 5 Li s 127 4.199487 7 Li s - Vector 36 Occ=0.000000D+00 E=-4.802711D-03 - MO Center= 5.4D-02, 3.6D-01, 6.3D-02, r^2= 5.3D+01 + Vector 36 Occ=0.000000D+00 E=-5.018119D-03 + MO Center= 1.6D-03, 1.7D-01, 2.8D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.410583 1 Li s 73 -21.746221 5 Li s - 131 -21.778041 7 Li s 102 21.183580 6 Li s - 98 -7.115034 6 Li s 10 -6.667434 1 Li s - 69 4.319754 5 Li s 127 4.331559 7 Li s - 33 4.244050 2 H s 53 4.250918 4 H s + 105 3.757828 6 Li pz 17 -3.705487 1 Li pz + 103 -3.709185 6 Li px 15 3.656514 1 Li px + 74 2.895243 5 Li px 132 -2.842101 7 Li px + 134 -2.833399 7 Li pz 76 2.780830 5 Li pz + 101 -1.381157 6 Li pz 99 1.367146 6 Li px - Vector 37 Occ=0.000000D+00 E=-3.645130D-03 - MO Center= 3.6D-02, 2.0D+00, 5.0D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-3.420138D-03 + MO Center= 4.6D-02, 2.1D+00, 6.2D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.743534 5 Li s 127 -7.746172 7 Li s - 33 4.048188 2 H s 53 -4.026162 4 H s - 71 -2.874516 5 Li py 129 2.853749 7 Li py - 130 2.328088 7 Li pz 70 -2.276873 5 Li px - 72 2.188350 5 Li pz 128 -2.167371 7 Li px + 69 7.659649 5 Li s 127 -7.673565 7 Li s + 53 -4.071285 4 H s 33 4.048943 2 H s + 131 2.932044 7 Li s 71 -2.873561 5 Li py + 73 -2.866107 5 Li s 129 2.851955 7 Li py + 130 2.302130 7 Li pz 70 -2.249263 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.122564D-03 - MO Center= -1.5D-02, 8.3D-02, -2.4D-02, r^2= 4.6D+01 + Vector 38 Occ=0.000000D+00 E=-9.320475D-04 + MO Center= -5.5D-03, 1.2D-01, -1.1D-03, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.182868 5 Li s 127 5.154644 7 Li s - 33 -3.272057 2 H s 53 -3.285919 4 H s - 14 2.082446 1 Li s 43 -2.075008 3 H s - 150 -1.969099 8 H s 130 -1.765524 7 Li pz - 70 -1.738395 5 Li px 72 1.734597 5 Li pz + 69 5.191302 5 Li s 127 5.198732 7 Li s + 33 -3.321178 2 H s 53 -3.316944 4 H s + 14 2.322147 1 Li s 43 -2.066565 3 H s + 150 -1.983570 8 H s 102 1.775215 6 Li s + 130 -1.773182 7 Li pz 70 -1.736799 5 Li px - Vector 39 Occ=0.000000D+00 E= 5.773056D-04 - MO Center= -4.0D-03, -3.4D-01, -7.1D-03, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 8.071748D-04 + MO Center= -7.9D-03, -3.5D-01, -9.3D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.562612 1 Li s 102 -11.363693 6 Li s - 16 -4.122915 1 Li py 104 3.894112 6 Li py - 103 3.811738 6 Li px 105 3.765712 6 Li pz - 15 3.682537 1 Li px 17 3.606048 1 Li pz - 98 2.236511 6 Li s 10 -2.059473 1 Li s + 14 12.718619 1 Li s 102 -12.697060 6 Li s + 16 -4.138451 1 Li py 103 3.972620 6 Li px + 105 3.929956 6 Li pz 15 3.838011 1 Li px + 104 3.848563 6 Li py 17 3.755758 1 Li pz + 98 2.171383 6 Li s 10 -2.047131 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.388790D-02 - MO Center= 5.2D-02, -2.2D-01, 5.0D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.421579D-02 + MO Center= 2.9D-02, -1.9D-01, 2.7D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.317627 1 Li s 102 -91.172403 6 Li s - 10 17.162202 1 Li s 98 -15.332514 6 Li s - 15 11.928294 1 Li px 17 11.773102 1 Li pz - 103 10.935912 6 Li px 105 10.722429 6 Li pz - 16 7.168635 1 Li py 104 -6.955273 6 Li py + 14 98.996579 1 Li s 102 -94.986904 6 Li s + 10 17.308115 1 Li s 98 -16.296847 6 Li s + 15 11.976233 1 Li px 17 11.821679 1 Li pz + 103 11.304798 6 Li px 105 11.089095 6 Li pz + 104 -7.344304 6 Li py 16 7.041777 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.453710D-02 - MO Center= -7.1D-02, -2.0D+00, -8.0D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.473185D-02 + MO Center= -5.7D-02, -2.1D+00, -6.6D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 39.803127 6 Li s 73 -22.135672 5 Li s - 131 -22.149468 7 Li s 98 7.938172 6 Li s - 69 -6.966215 5 Li s 127 -6.964285 7 Li s - 14 5.506460 1 Li s 104 4.629721 6 Li py - 103 -4.330287 6 Li px 105 -4.237001 6 Li pz + 102 32.362939 6 Li s 73 -22.187225 5 Li s + 131 -22.185748 7 Li s 14 13.055394 1 Li s + 69 -6.946844 5 Li s 127 -6.946618 7 Li s + 98 6.542244 6 Li s 104 4.065438 6 Li py + 75 3.979475 5 Li py 133 3.958357 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.532374D-02 - MO Center= 4.6D-03, -4.0D-01, 2.6D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.552542D-02 + MO Center= 3.8D-03, -4.1D-01, 2.0D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.971871 6 Li pz 13 -0.963486 1 Li pz - 99 -0.957871 6 Li px 11 0.948670 1 Li px - 105 -0.903582 6 Li pz 17 0.887656 1 Li pz - 103 0.887925 6 Li px 15 -0.872430 1 Li px - 128 0.719070 7 Li px 72 -0.710450 5 Li pz + 101 0.980023 6 Li pz 13 -0.968513 1 Li pz + 99 -0.963080 6 Li px 11 0.954630 1 Li px + 105 -0.912795 6 Li pz 17 0.905898 1 Li pz + 103 0.900069 6 Li px 15 -0.890300 1 Li px + 128 0.711527 7 Li px 72 -0.700296 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.295242D-02 - MO Center= 7.6D-03, 1.2D+00, 1.7D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.314056D-02 + MO Center= 1.3D-02, 1.2D+00, 1.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.036078 5 Li s 131 -17.983120 7 Li s - 33 -3.958318 2 H s 53 3.947264 4 H s - 127 3.878263 7 Li s 69 -3.849479 5 Li s - 76 3.430576 5 Li pz 134 3.414210 7 Li pz - 74 -3.364821 5 Li px 132 -3.374026 7 Li px + 73 17.548704 5 Li s 131 -17.146471 7 Li s + 127 4.136162 7 Li s 33 -4.005086 2 H s + 53 3.942295 4 H s 69 -3.956251 5 Li s + 76 3.370911 5 Li pz 74 -3.305059 5 Li px + 134 3.321269 7 Li pz 132 -3.282241 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.362334D-02 - MO Center= 1.0D-02, 8.1D-01, 1.5D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.334783D-02 + MO Center= 1.3D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.827266 1 Li s 102 18.727921 6 Li s - 73 -18.564354 5 Li s 131 -18.617986 7 Li s - 69 -7.838173 5 Li s 127 -7.822187 7 Li s - 98 5.104493 6 Li s 10 5.008897 1 Li s - 104 3.344607 6 Li py 16 3.264354 1 Li py + 14 18.132745 1 Li s 102 17.981214 6 Li s + 131 -18.055846 7 Li s 73 -17.658467 5 Li s + 69 -7.932278 5 Li s 127 -7.836475 7 Li s + 98 5.239159 6 Li s 10 5.163038 1 Li s + 71 3.223959 5 Li py 104 3.228889 6 Li py - Vector 45 Occ=0.000000D+00 E= 3.753914D-02 - MO Center= -1.1D-02, -1.1D+00, -1.6D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.758093D-02 + MO Center= -1.9D-02, -1.1D+00, -2.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.074211 1 Li s 102 -36.049828 6 Li s - 98 -8.903215 6 Li s 10 8.844146 1 Li s - 15 3.998903 1 Li px 17 3.939042 1 Li pz - 103 3.914430 6 Li px 105 3.837764 6 Li pz - 11 3.123982 1 Li px 13 3.084253 1 Li pz + 14 36.201009 1 Li s 102 -36.086475 6 Li s + 10 8.841385 1 Li s 98 -8.853201 6 Li s + 15 3.992029 1 Li px 17 3.938148 1 Li pz + 103 3.906454 6 Li px 105 3.837209 6 Li pz + 11 3.123734 1 Li px 13 3.085343 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.367057D-02 - MO Center= 2.2D-03, 2.3D-01, 1.8D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.344281D-02 + MO Center= 1.2D-02, 2.1D-01, 3.6D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.968569 5 Li s 131 -27.990707 7 Li s - 33 -6.027983 2 H s 53 6.022978 4 H s - 75 -4.201632 5 Li py 133 4.175915 7 Li py - 134 3.241974 7 Li pz 74 -3.167450 5 Li px - 76 3.059927 5 Li pz 132 -3.029479 7 Li px + 73 27.730418 5 Li s 131 -27.725531 7 Li s + 33 -6.123865 2 H s 53 6.130978 4 H s + 75 -4.157069 5 Li py 133 4.122336 7 Li py + 134 3.233257 7 Li pz 74 -3.164207 5 Li px + 76 3.049154 5 Li pz 132 -3.019867 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.557512D-02 - MO Center= 2.6D-02, 9.5D-01, 1.4D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.548954D-02 + MO Center= 1.1D-02, 9.0D-01, 2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.908602 5 Li s 131 -4.811053 7 Li s - 14 4.737435 1 Li s 102 4.421776 6 Li s - 43 3.970038 3 H s 150 3.795280 8 H s - 98 -1.955052 6 Li s 71 -1.940526 5 Li py - 129 -1.949155 7 Li py 10 -1.844510 1 Li s + 131 -5.264065 7 Li s 73 -5.191522 5 Li s + 14 5.066298 1 Li s 102 4.822264 6 Li s + 43 3.917616 3 H s 150 3.767527 8 H s + 98 -2.022633 6 Li s 10 -1.946034 1 Li s + 129 -1.890850 7 Li py 71 -1.878319 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.377445D-02 - MO Center= 8.8D-03, 2.1D-01, 9.5D-03, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.379862D-02 + MO Center= 1.0D-02, 2.2D-01, 1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.704102 5 Li s 127 10.702561 7 Li s - 102 -8.038304 6 Li s 14 -6.777275 1 Li s - 73 6.089973 5 Li s 131 6.107580 7 Li s - 43 -3.288971 3 H s 150 -3.198886 8 H s - 33 -2.766973 2 H s 53 -2.772991 4 H s + 69 10.741009 5 Li s 127 10.740179 7 Li s + 102 -7.924162 6 Li s 14 -7.044236 1 Li s + 73 6.171598 5 Li s 131 6.168117 7 Li s + 43 -3.274574 3 H s 150 -3.200557 8 H s + 33 -2.856044 2 H s 53 -2.856262 4 H s - Vector 49 Occ=0.000000D+00 E= 6.680038D-02 - MO Center= -1.3D-01, -2.0D+00, -1.4D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.645248D-02 + MO Center= -7.8D-02, -2.0D+00, -8.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.159332 5 Li s 131 -10.155241 7 Li s - 69 -8.121047 5 Li s 127 8.110560 7 Li s - 33 3.273292 2 H s 53 -3.272516 4 H s - 13 -2.550314 1 Li pz 11 2.510192 1 Li px - 101 -2.370704 6 Li pz 99 2.331268 6 Li px + 73 9.665049 5 Li s 131 -9.664185 7 Li s + 69 -7.938133 5 Li s 127 7.936569 7 Li s + 33 3.221359 2 H s 53 -3.220912 4 H s + 13 -2.505437 1 Li pz 11 2.466713 1 Li px + 101 -2.427854 6 Li pz 99 2.389795 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.047183D-02 - MO Center= 7.2D-02, -1.7D-01, 9.6D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.061272D-02 + MO Center= 3.7D-02, -1.7D-01, 2.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.286858 6 Li px 105 -2.278861 6 Li pz - 99 -2.213585 6 Li px 101 2.193062 6 Li pz - 17 2.132999 1 Li pz 15 -2.055675 1 Li px - 13 -2.021160 1 Li pz 11 1.938463 1 Li px - 132 1.732344 7 Li px 128 -1.712166 7 Li px + 105 2.271744 6 Li pz 103 -2.216532 6 Li px + 17 -2.170777 1 Li pz 101 -2.177773 6 Li pz + 15 2.155712 1 Li px 99 2.120647 6 Li px + 13 2.057819 1 Li pz 11 -2.046987 1 Li px + 132 -1.677359 7 Li px 74 1.653968 5 Li px - Vector 51 Occ=0.000000D+00 E= 7.080960D-02 - MO Center= -1.1D-02, -2.2D-01, -3.7D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.085079D-02 + MO Center= -2.6D-02, -2.3D-01, -1.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.866677 1 Li s 102 -29.535412 6 Li s - 10 -21.190192 1 Li s 98 21.128544 6 Li s - 11 -3.565601 1 Li px 13 -3.495512 1 Li pz - 100 3.510581 6 Li py 99 -3.453993 6 Li px - 101 -3.415897 6 Li pz 12 -3.307284 1 Li py + 14 30.185911 1 Li s 102 -29.993993 6 Li s + 10 -21.485782 1 Li s 98 21.459032 6 Li s + 11 -3.607740 1 Li px 13 -3.579772 1 Li pz + 99 -3.529281 6 Li px 100 3.535216 6 Li py + 101 -3.442101 6 Li pz 12 -3.290291 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.646500D-02 - MO Center= -2.2D-03, -9.2D-01, -6.1D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.610963D-02 + MO Center= -7.5D-03, -8.4D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.183365 2 H s 53 8.183738 4 H s - 102 -7.437966 6 Li s 73 6.810376 5 Li s - 131 6.793312 7 Li s 14 -6.431953 1 Li s - 69 -3.614334 5 Li s 127 -3.611886 7 Li s - 67 1.734908 5 Li py 125 1.734016 7 Li py + 33 8.611276 2 H s 53 8.613836 4 H s + 102 -4.875699 6 Li s 73 4.401781 5 Li s + 131 4.392469 7 Li s 14 -4.176131 1 Li s + 10 -2.044758 1 Li s 67 1.722436 5 Li py + 125 1.723540 7 Li py 43 -1.702308 3 H s - Vector 53 Occ=0.000000D+00 E= 7.886248D-02 - MO Center= -2.3D-02, -3.7D-01, -2.4D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.865905D-02 + MO Center= -1.8D-02, -4.3D-01, -2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.020657 6 Li s 73 -21.027041 5 Li s - 131 -21.028099 7 Li s 14 20.209293 1 Li s - 69 19.069486 5 Li s 127 19.064257 7 Li s - 98 -18.869923 6 Li s 10 -17.404283 1 Li s - 43 -6.890585 3 H s 150 -6.841927 8 H s + 102 22.060514 6 Li s 73 -21.423226 5 Li s + 131 -21.420555 7 Li s 14 20.989326 1 Li s + 69 19.134341 5 Li s 127 19.134948 7 Li s + 98 -18.356979 6 Li s 10 -17.482713 1 Li s + 43 -6.738808 3 H s 150 -6.617668 8 H s - Vector 54 Occ=0.000000D+00 E= 8.015727D-02 - MO Center= -6.4D-03, -1.1D+00, -1.2D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.036881D-02 + MO Center= -1.0D-02, -1.1D+00, -1.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.019651 1 Li s 102 -14.388998 6 Li s - 10 -10.495715 1 Li s 98 8.228617 6 Li s - 43 -3.408562 3 H s 15 3.110095 1 Li px - 17 3.049920 1 Li pz 11 -2.955544 1 Li px - 103 2.940821 6 Li px 13 -2.902675 1 Li pz + 14 16.987700 1 Li s 102 -15.408003 6 Li s + 10 -9.988239 1 Li s 98 8.634373 6 Li s + 15 3.127599 1 Li px 43 -3.141787 3 H s + 17 3.072321 1 Li pz 103 3.046055 6 Li px + 105 3.006111 6 Li pz 11 -2.890707 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.210566D-02 - MO Center= 1.1D-03, -1.1D-01, -1.4D-04, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.160493D-02 + MO Center= -4.4D-04, -7.2D-02, -1.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.816329 5 Li s 131 -16.833549 7 Li s - 134 2.744936 7 Li pz 33 2.701183 2 H s - 53 -2.703256 4 H s 74 -2.699432 5 Li px - 76 2.668119 5 Li pz 132 -2.637070 7 Li px - 69 -1.619831 5 Li s 127 1.626905 7 Li s + 73 16.420641 5 Li s 131 -16.413706 7 Li s + 33 2.908841 2 H s 53 -2.917375 4 H s + 134 2.667287 7 Li pz 74 -2.619897 5 Li px + 76 2.610807 5 Li pz 132 -2.572880 7 Li px + 69 -1.781578 5 Li s 127 1.776414 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.728221D-02 - MO Center= 6.2D-03, 7.9D-01, 1.2D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.817846D-02 + MO Center= 8.9D-03, 8.0D-01, 1.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.135208 5 Li s 131 -14.122319 7 Li s - 69 -8.021486 5 Li s 127 8.023194 7 Li s - 33 -4.809768 2 H s 53 4.799235 4 H s - 71 2.541526 5 Li py 129 -2.524589 7 Li py - 134 2.148369 7 Li pz 74 -2.104773 5 Li px + 73 13.820399 5 Li s 131 -13.816342 7 Li s + 69 -8.004028 5 Li s 127 8.022180 7 Li s + 33 -4.780930 2 H s 53 4.779051 4 H s + 71 2.557878 5 Li py 129 -2.544049 7 Li py + 134 2.105388 7 Li pz 75 -2.077845 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.010345D-01 - MO Center= 2.8D-03, 1.0D+00, 7.3D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.012018D-01 + MO Center= 7.0D-03, 1.1D+00, 1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.728412 3 H s 150 -9.398038 8 H s - 14 7.121090 1 Li s 102 -6.726484 6 Li s - 149 2.536339 8 H s 42 -2.470622 3 H s - 98 2.044059 6 Li s 10 -1.466809 1 Li s - 15 1.339237 1 Li px 17 1.319379 1 Li pz + 43 9.733307 3 H s 150 -9.470438 8 H s + 14 7.539706 1 Li s 102 -7.352096 6 Li s + 149 2.547881 8 H s 42 -2.498718 3 H s + 98 1.950268 6 Li s 10 -1.499483 1 Li s + 15 1.377512 1 Li px 17 1.354828 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.096448D-01 - MO Center= 2.7D-02, -1.6D-01, 2.4D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.095571D-01 + MO Center= 2.2D-02, -9.8D-02, 2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.296601 5 Li s 127 -10.279794 7 Li s - 14 9.704732 1 Li s 102 9.202022 6 Li s - 73 -9.088349 5 Li s 131 -9.108965 7 Li s - 33 5.830586 2 H s 53 5.837443 4 H s - 150 4.644618 8 H s 43 4.518762 3 H s + 69 10.499706 5 Li s 127 10.493945 7 Li s + 14 -9.091363 1 Li s 102 -8.716716 6 Li s + 73 8.544205 5 Li s 131 8.547060 7 Li s + 33 -5.873791 2 H s 53 -5.876289 4 H s + 150 -4.663399 8 H s 43 -4.564656 3 H s - Vector 59 Occ=0.000000D+00 E= 1.298345D-01 - MO Center= -1.8D-02, -3.7D-01, -2.0D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.303166D-01 + MO Center= -1.6D-02, -4.0D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.898958 6 Li s 14 45.513508 1 Li s - 10 9.745852 1 Li s 98 -9.680810 6 Li s - 15 5.362344 1 Li px 17 5.292871 1 Li pz - 103 5.286403 6 Li px 105 5.181494 6 Li pz - 104 -3.727493 6 Li py 6 -3.364792 1 Li s + 102 -46.409480 6 Li s 14 46.146323 1 Li s + 10 10.019513 1 Li s 98 -9.984224 6 Li s + 15 5.408284 1 Li px 17 5.339403 1 Li pz + 103 5.315892 6 Li px 105 5.213030 6 Li pz + 104 -3.760398 6 Li py 6 -3.487124 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.453604D-01 - MO Center= 6.1D-03, -5.8D-02, 5.0D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.446929D-01 + MO Center= 3.2D-03, -6.5D-02, 3.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.886359 1 Li s 73 -4.752159 5 Li s - 131 -4.750565 7 Li s 102 4.683717 6 Li s - 65 2.420089 5 Li s 123 2.417564 7 Li s - 96 -2.363094 6 Li py 8 -2.281953 1 Li py - 126 -2.142748 7 Li pz 68 2.116803 5 Li pz + 14 5.152047 1 Li s 73 -4.874873 5 Li s + 131 -4.872222 7 Li s 102 4.670021 6 Li s + 65 2.399264 5 Li s 123 2.399943 7 Li s + 96 -2.331229 6 Li py 8 -2.272380 1 Li py + 126 -2.148043 7 Li pz 66 -2.109751 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.787009D-01 - MO Center= -4.3D-03, -6.2D-01, -7.1D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.791316D-01 + MO Center= -7.0D-03, -6.4D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.078330 6 Li s 73 -8.290769 5 Li s - 131 -8.291118 7 Li s 14 8.027448 1 Li s - 69 -5.073959 5 Li s 127 -5.070971 7 Li s - 98 4.088454 6 Li s 10 3.803388 1 Li s - 100 2.368683 6 Li py 12 2.244361 1 Li py + 102 8.937054 6 Li s 14 8.483383 1 Li s + 73 -8.436393 5 Li s 131 -8.442500 7 Li s + 69 -5.100802 5 Li s 127 -5.099495 7 Li s + 98 3.960228 6 Li s 10 3.800904 1 Li s + 100 2.366089 6 Li py 12 2.261917 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.913757D-01 - MO Center= 7.3D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.910849D-01 + MO Center= 8.7D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.840995 5 Li dxy 145 -0.832282 7 Li dyz - 142 -0.819547 7 Li dxy 87 0.801665 5 Li dyz - 88 0.394195 5 Li dzz 141 -0.390679 7 Li dxx - 83 -0.356989 5 Li dxx 146 0.353420 7 Li dzz - 97 -0.298395 6 Li pz 95 0.294870 6 Li px + 84 0.839101 5 Li dxy 145 -0.829360 7 Li dyz + 142 -0.817642 7 Li dxy 87 0.800170 5 Li dyz + 88 0.396572 5 Li dzz 141 -0.392927 7 Li dxx + 83 -0.358655 5 Li dxx 146 0.354818 7 Li dzz + 97 -0.291876 6 Li pz 9 0.288414 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.079583D-01 - MO Center= -2.8D-02, -6.4D-01, -3.1D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.085257D-01 + MO Center= -2.4D-02, -6.4D-01, -2.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.726103 6 Li s 14 3.681510 1 Li s - 42 2.614366 3 H s 149 -2.590087 8 H s - 98 2.473303 6 Li s 10 -2.228510 1 Li s - 150 -1.057349 8 H s 43 1.045324 3 H s - 27 -0.770029 1 Li dyy 26 -0.757234 1 Li dxz + 102 -4.037157 6 Li s 14 4.004393 1 Li s + 42 2.615931 3 H s 149 -2.595865 8 H s + 98 2.461231 6 Li s 10 -2.276967 1 Li s + 150 -1.060214 8 H s 43 1.051588 3 H s + 114 0.783244 6 Li dxz 26 -0.778880 1 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.118271D-01 - MO Center= -6.7D-04, 3.3D-01, 2.2D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.120882D-01 + MO Center= 2.1D-03, 3.3D-01, 3.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.453567 5 Li s 131 -4.450982 7 Li s - 33 -3.854496 2 H s 53 3.853905 4 H s - 65 -0.919332 5 Li s 123 0.919416 7 Li s - 67 0.903320 5 Li py 125 -0.900048 7 Li py - 144 0.882478 7 Li dyy 86 -0.877538 5 Li dyy + 73 4.452396 5 Li s 131 -4.455159 7 Li s + 33 -3.933056 2 H s 53 3.937383 4 H s + 65 -0.937683 5 Li s 123 0.936776 7 Li s + 67 0.906935 5 Li py 125 -0.904708 7 Li py + 86 -0.877974 5 Li dyy 144 0.882322 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.184641D-01 - MO Center= -1.7D-02, -4.0D-01, -1.9D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.182215D-01 + MO Center= -1.4D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.649611 1 Li dyz 25 0.635691 1 Li dxy - 9 0.587535 1 Li pz 7 -0.574569 1 Li px - 116 0.575586 6 Li dyz 113 -0.571372 6 Li dxy - 97 -0.562583 6 Li pz 95 0.553321 6 Li px - 83 0.490244 5 Li dxx 88 -0.491941 5 Li dzz + 28 0.640834 1 Li dyz 25 -0.626365 1 Li dxy + 9 -0.595347 1 Li pz 7 0.587044 1 Li px + 97 0.578861 6 Li pz 116 -0.580737 6 Li dyz + 113 0.575491 6 Li dxy 95 -0.569720 6 Li px + 83 -0.490562 5 Li dxx 88 0.489112 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.341497D-01 - MO Center= 2.9D-03, -5.1D-01, 5.5D-04, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.331093D-01 + MO Center= -1.1D-04, -5.1D-01, -2.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.351863 5 Li s 131 -7.348669 7 Li s - 33 -5.245550 2 H s 53 5.246353 4 H s - 32 -2.018606 2 H s 52 2.019181 4 H s - 69 -1.784429 5 Li s 127 1.785643 7 Li s - 65 -1.594624 5 Li s 123 1.593021 7 Li s + 73 7.384334 5 Li s 131 -7.388115 7 Li s + 33 -5.338096 2 H s 53 5.347005 4 H s + 32 -2.037524 2 H s 52 2.044934 4 H s + 69 -1.874059 5 Li s 127 1.875651 7 Li s + 65 -1.641842 5 Li s 123 1.639675 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.440762D-01 - MO Center= 2.1D-02, -3.8D-01, 1.8D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.449348D-01 + MO Center= 1.6D-02, -3.6D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.426202 6 Li s 10 6.363465 1 Li s - 32 -5.808983 2 H s 52 -5.810253 4 H s - 69 -4.805555 5 Li s 127 -4.805754 7 Li s - 33 -3.043618 2 H s 53 -3.042295 4 H s - 125 -2.272539 7 Li py 67 -2.258714 5 Li py + 10 6.480196 1 Li s 98 6.489630 6 Li s + 32 -5.831016 2 H s 52 -5.829880 4 H s + 69 -4.888361 5 Li s 127 -4.882992 7 Li s + 33 -3.053541 2 H s 53 -3.053073 4 H s + 125 -2.539444 7 Li py 67 -2.525982 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.589255D-01 - MO Center= -1.7D-03, -4.7D-02, -2.2D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.583428D-01 + MO Center= -5.4D-03, -9.4D-02, -5.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.240209 5 Li s 131 -8.228714 7 Li s - 14 8.181111 1 Li s 102 8.184233 6 Li s - 65 3.479357 5 Li s 123 3.474914 7 Li s - 126 -2.685380 7 Li pz 66 -2.633680 5 Li px - 68 2.618878 5 Li pz 96 -2.587573 6 Li py + 14 8.104127 1 Li s 73 -8.042923 5 Li s + 131 -8.045003 7 Li s 102 7.887288 6 Li s + 65 3.436960 5 Li s 123 3.438171 7 Li s + 126 -2.837774 7 Li pz 66 -2.783129 5 Li px + 68 2.757896 5 Li pz 124 2.723998 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.692243D-01 - MO Center= -3.8D-02, -9.3D-01, -4.2D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.687796D-01 + MO Center= -2.1D-02, -9.3D-01, -2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.595679 1 Li s 102 -30.605682 6 Li s - 6 -7.494439 1 Li s 94 7.460522 6 Li s - 7 -5.975481 1 Li px 9 -5.889808 1 Li pz - 95 -5.895050 6 Li px 97 -5.792535 6 Li pz - 15 3.388292 1 Li px 17 3.344883 1 Li pz + 14 30.884716 1 Li s 102 -30.922525 6 Li s + 6 -7.667593 1 Li s 94 7.658398 6 Li s + 7 -6.044801 1 Li px 9 -5.956826 1 Li pz + 95 -5.977442 6 Li px 97 -5.871116 6 Li pz + 15 3.406693 1 Li px 17 3.363581 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.718023D-01 - MO Center= 1.1D-02, 9.6D-02, 1.1D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.712806D-01 + MO Center= -1.8D-03, 1.0D-01, -1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.929336 5 Li s 127 6.929297 7 Li s - 10 -3.124939 1 Li s 98 -2.888263 6 Li s - 102 -2.732179 6 Li s 33 -2.603667 2 H s - 53 -2.604527 4 H s 43 -2.413587 3 H s - 150 -2.326521 8 H s 32 -1.700602 2 H s + 69 6.705376 5 Li s 127 6.705015 7 Li s + 10 -2.837805 1 Li s 33 -2.697135 2 H s + 53 -2.698858 4 H s 98 -2.706469 6 Li s + 43 -2.323806 3 H s 150 -2.240256 8 H s + 102 -2.115601 6 Li s 32 -1.899856 2 H s - Vector 71 Occ=0.000000D+00 E= 2.816253D-01 - MO Center= -1.0D-02, 7.6D-01, -5.5D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.806708D-01 + MO Center= 7.1D-03, 7.9D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.773006 5 Li s 131 -5.767501 7 Li s - 69 4.009521 5 Li s 127 -4.011235 7 Li s - 33 -1.965003 2 H s 53 1.967384 4 H s - 72 1.715304 5 Li pz 128 -1.692428 7 Li px - 130 1.583432 7 Li pz 70 -1.555077 5 Li px + 73 5.726036 5 Li s 131 -5.729388 7 Li s + 69 3.957873 5 Li s 127 -3.959514 7 Li s + 33 -2.057969 2 H s 53 2.057071 4 H s + 72 1.671289 5 Li pz 128 -1.646392 7 Li px + 130 1.639260 7 Li pz 70 -1.610845 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.833468D-01 - MO Center= 1.8D-02, -6.1D-01, 1.5D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.843378D-01 + MO Center= -2.7D-03, -6.6D-01, -6.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.072345 5 Li s 131 -1.059189 7 Li s - 24 1.017354 1 Li dxx 29 -1.016450 1 Li dzz - 112 1.008367 6 Li dxx 117 -1.008699 6 Li dzz - 69 0.735021 5 Li s 127 -0.719225 7 Li s - 70 -0.675998 5 Li px 130 0.671025 7 Li pz + 117 -1.043508 6 Li dzz 24 1.037232 1 Li dxx + 112 1.042173 6 Li dxx 29 -1.035890 1 Li dzz + 70 -0.466702 5 Li px 130 0.462850 7 Li pz + 141 0.360410 7 Li dxx 88 -0.357878 5 Li dzz + 146 -0.339954 7 Li dzz 9 -0.337278 1 Li pz - Vector 73 Occ=0.000000D+00 E= 3.021449D-01 - MO Center= -6.2D-03, 5.4D-01, -3.8D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.017453D-01 + MO Center= -2.5D-03, 5.3D-01, 5.0D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.193002 1 Li s 73 -7.349816 5 Li s - 131 -7.339300 7 Li s 102 6.105941 6 Li s - 65 4.273153 5 Li s 123 4.269430 7 Li s - 96 -3.539482 6 Li py 8 -3.485583 1 Li py - 126 -3.223770 7 Li pz 33 -3.191294 2 H s + 14 7.752516 1 Li s 73 -7.279273 5 Li s + 131 -7.275484 7 Li s 102 6.403757 6 Li s + 65 4.281997 5 Li s 123 4.281055 7 Li s + 96 -3.565968 6 Li py 8 -3.509430 1 Li py + 126 -3.284175 7 Li pz 66 -3.221840 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.118607D-01 - MO Center= 2.4D-02, 1.2D-01, 2.5D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.115044D-01 + MO Center= 2.0D-02, 1.3D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.713749 6 Li s 14 17.805401 1 Li s - 94 3.643982 6 Li s 6 -3.366253 1 Li s - 95 -3.224287 6 Li px 97 -3.169872 6 Li pz - 7 -3.096148 1 Li px 9 -3.047663 1 Li pz - 114 2.339773 6 Li dxz 26 -2.315102 1 Li dxz + 102 -17.970373 6 Li s 14 17.335044 1 Li s + 94 3.589035 6 Li s 6 -3.368441 1 Li s + 95 -3.121069 6 Li px 97 -3.068600 6 Li pz + 7 -3.025286 1 Li px 9 -2.978046 1 Li pz + 26 -2.294065 1 Li dxz 114 2.295809 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.240845D-01 - MO Center= -2.5D-02, -2.3D-01, -2.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.247494D-01 + MO Center= -2.2D-02, -2.5D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.549398 1 Li s 102 -14.593108 6 Li s - 98 7.416316 6 Li s 10 -7.297868 1 Li s - 149 -2.744041 8 H s 42 2.630293 3 H s - 6 -2.434213 1 Li s 7 -2.368436 1 Li px - 9 -2.339113 1 Li pz 95 -2.348391 6 Li px + 102 -15.378232 6 Li s 14 15.273833 1 Li s + 98 7.451867 6 Li s 10 -7.315655 1 Li s + 149 -2.646259 8 H s 42 2.560225 3 H s + 6 -2.537558 1 Li s 7 -2.452797 1 Li px + 95 -2.443295 6 Li px 9 -2.418227 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.336707D-01 - MO Center= -2.0D-03, -2.7D-01, -1.9D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.345541D-01 + MO Center= -4.3D-03, -2.9D-01, -5.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.076751 5 Li s 131 -11.066292 7 Li s - 97 -3.019151 6 Li pz 95 2.976012 6 Li px - 9 -2.954060 1 Li pz 7 2.915407 1 Li px - 32 2.435925 2 H s 52 -2.438721 4 H s - 67 2.294306 5 Li py 125 -2.269162 7 Li py + 73 10.761727 5 Li s 131 -10.756161 7 Li s + 97 -2.946186 6 Li pz 9 -2.918148 1 Li pz + 95 2.896691 6 Li px 7 2.870940 1 Li px + 32 2.297274 2 H s 52 -2.299079 4 H s + 67 2.294356 5 Li py 125 -2.272778 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.368664D-01 - MO Center= 1.3D-02, 1.0D-02, 1.3D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.368646D-01 + MO Center= 1.4D-02, 3.0D-02, 1.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.224868 1 Li s 73 -4.752725 5 Li s - 131 -4.745390 7 Li s 69 4.691882 5 Li s - 127 4.683480 7 Li s 102 4.479245 6 Li s - 10 -3.910705 1 Li s 43 -3.651579 3 H s - 98 -3.502346 6 Li s 150 -3.441354 8 H s + 14 4.938029 1 Li s 69 4.704887 5 Li s + 127 4.709062 7 Li s 73 -4.474960 5 Li s + 131 -4.490373 7 Li s 102 4.237299 6 Li s + 10 -3.952111 1 Li s 43 -3.686517 3 H s + 98 -3.475226 6 Li s 150 -3.491144 8 H s - Vector 78 Occ=0.000000D+00 E= 3.505449D-01 - MO Center= -6.3D-04, 9.0D-01, 4.8D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.494271D-01 + MO Center= 8.6D-03, 9.2D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.938636 5 Li s 131 -6.936492 7 Li s - 32 -5.735215 2 H s 52 5.733830 4 H s - 67 3.872615 5 Li py 125 -3.864033 7 Li py - 65 -3.706578 5 Li s 123 3.706280 7 Li s - 69 -2.440751 5 Li s 127 2.442771 7 Li s + 73 6.784088 5 Li s 131 -6.792831 7 Li s + 32 -5.847519 2 H s 52 5.847590 4 H s + 67 3.909866 5 Li py 125 -3.905486 7 Li py + 65 -3.760038 5 Li s 123 3.760524 7 Li s + 69 -2.373919 5 Li s 127 2.370384 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.651466D-01 - MO Center= -5.5D-02, -4.2D-01, -4.5D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.656498D-01 + MO Center= -3.2D-02, -4.8D-01, -3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.797257 7 Li s 73 7.727891 5 Li s - 69 -3.787240 5 Li s 127 3.777700 7 Li s - 65 -2.385348 5 Li s 123 2.388584 7 Li s - 68 -1.827496 5 Li pz 124 1.796747 7 Li px - 126 -1.758440 7 Li pz 66 1.728724 5 Li px + 73 7.821365 5 Li s 131 -7.762693 7 Li s + 69 -3.754650 5 Li s 127 3.760750 7 Li s + 65 -2.413473 5 Li s 123 2.414344 7 Li s + 68 -1.815713 5 Li pz 124 1.794820 7 Li px + 126 -1.787599 7 Li pz 66 1.753667 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.677151D-01 - MO Center= 1.0D-02, -2.8D-01, 9.6D-04, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.677939D-01 + MO Center= 2.0D-03, -3.0D-01, 3.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.477933 6 Li s 14 8.006813 1 Li s - 73 -8.033536 5 Li s 131 -7.967105 7 Li s - 33 3.377587 2 H s 53 3.387512 4 H s - 32 -3.053384 2 H s 52 -3.044203 4 H s - 98 -2.785014 6 Li s 67 -2.627594 5 Li py + 102 8.780648 6 Li s 14 8.515260 1 Li s + 73 -8.371152 5 Li s 131 -8.407242 7 Li s + 33 3.368213 2 H s 53 3.361975 4 H s + 32 -3.068502 2 H s 52 -3.075515 4 H s + 67 -2.813096 5 Li py 125 -2.820037 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.729663D-01 - MO Center= 2.0D-02, 5.6D-01, 1.0D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.732280D-01 + MO Center= 1.5D-02, -6.2D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.367437 6 Li s 14 7.042608 1 Li s - 131 -6.999493 7 Li s 73 -6.915546 5 Li s - 42 2.923480 3 H s 149 2.898645 8 H s - 125 -2.098368 7 Li py 67 -2.086233 5 Li py - 6 -1.584752 1 Li s 94 -1.569901 6 Li s + 101 -1.225462 6 Li pz 99 1.206302 6 Li px + 13 1.174392 1 Li pz 11 -1.157199 1 Li px + 9 -1.137220 1 Li pz 7 1.119353 1 Li px + 97 1.046642 6 Li pz 95 -1.030379 6 Li px + 105 0.994350 6 Li pz 103 -0.981343 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.732489D-01 - MO Center= 3.2D-02, -6.0D-01, 4.0D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.743032D-01 + MO Center= 1.4D-02, 5.9D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.238094 6 Li pz 99 1.229262 6 Li px - 7 1.187089 1 Li px 13 1.142335 1 Li pz - 11 -1.128808 1 Li px 9 -1.120257 1 Li pz - 105 1.059014 6 Li pz 95 -1.049324 6 Li px - 97 0.982625 6 Li pz 103 -0.966267 6 Li px + 102 6.828304 6 Li s 14 6.696947 1 Li s + 73 -6.524874 5 Li s 131 -6.536613 7 Li s + 42 2.692466 3 H s 149 2.689316 8 H s + 67 -1.827446 5 Li py 125 -1.833039 7 Li py + 32 1.733137 2 H s 52 1.721921 4 H s - Vector 83 Occ=0.000000D+00 E= 3.872939D-01 - MO Center= -1.3D-02, -2.0D-01, -1.5D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.874871D-01 + MO Center= -1.2D-02, -2.5D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.307339 1 Li s 102 -12.180952 6 Li s - 10 2.344385 1 Li s 98 -2.211724 6 Li s - 15 1.962285 1 Li px 103 1.957971 6 Li px - 17 1.928021 1 Li pz 105 1.923320 6 Li pz - 12 1.759806 1 Li py 100 -1.724304 6 Li py + 14 12.767068 1 Li s 102 -12.686922 6 Li s + 10 2.165896 1 Li s 98 -2.096493 6 Li s + 15 2.011542 1 Li px 103 2.009594 6 Li px + 17 1.978582 1 Li pz 105 1.979853 6 Li pz + 12 1.747435 1 Li py 100 -1.731672 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.963230D-01 - MO Center= -9.5D-03, -4.3D-01, -1.1D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.965347D-01 + MO Center= -9.5D-03, -4.1D-01, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.319610 2 H s 53 3.316443 4 H s - 6 2.414024 1 Li s 94 2.355781 6 Li s - 102 -2.343853 6 Li s 14 -1.786620 1 Li s - 73 1.726412 5 Li s 131 1.733465 7 Li s - 42 1.405134 3 H s 24 -1.373958 1 Li dxx + 33 3.347059 2 H s 53 3.350649 4 H s + 6 2.394608 1 Li s 94 2.343724 6 Li s + 102 -2.260506 6 Li s 14 -1.926092 1 Li s + 73 1.759676 5 Li s 131 1.754883 7 Li s + 42 1.383730 3 H s 24 -1.359477 1 Li dxx - Vector 85 Occ=0.000000D+00 E= 4.009779D-01 - MO Center= -2.0D-02, -1.2D+00, -2.7D-02, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.012928D-01 + MO Center= -2.1D-02, -1.2D+00, -2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.784892 1 Li s 98 -9.825411 6 Li s - 11 2.580171 1 Li px 99 2.547932 6 Li px - 8 2.524944 1 Li py 13 2.536630 1 Li pz - 101 2.507393 6 Li pz 96 -2.457152 6 Li py - 94 -2.334239 6 Li s 6 2.187237 1 Li s + 10 9.990179 1 Li s 98 -10.023329 6 Li s + 11 2.612350 1 Li px 99 2.588868 6 Li px + 8 2.572310 1 Li py 13 2.569837 1 Li pz + 101 2.546233 6 Li pz 96 -2.501335 6 Li py + 94 -2.214037 6 Li s 6 2.123955 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.098501D-01 - MO Center= -1.2D-02, -2.2D-01, -1.3D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.101024D-01 + MO Center= -7.1D-03, -2.2D-01, -6.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.141834 2 H s 52 -6.137314 4 H s - 33 -2.313535 2 H s 53 2.313546 4 H s - 9 -2.256016 1 Li pz 7 2.217441 1 Li px - 97 -2.217661 6 Li pz 95 2.182773 6 Li px - 73 1.591645 5 Li s 131 -1.592069 7 Li s + 32 6.284028 2 H s 52 -6.290648 4 H s + 9 -2.265387 1 Li pz 7 2.230562 1 Li px + 97 -2.234370 6 Li pz 95 2.196082 6 Li px + 33 -2.176676 2 H s 53 2.171158 4 H s + 73 1.355336 5 Li s 131 -1.350569 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.218043D-01 - MO Center= 5.9D-03, 5.8D-01, 1.3D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.211815D-01 + MO Center= 8.5D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.760088 5 Li px 124 -1.731945 7 Li px - 126 -1.737460 7 Li pz 68 1.702091 5 Li pz - 28 -1.220861 1 Li dyz 116 1.220873 6 Li dyz - 25 1.202603 1 Li dxy 113 -1.198318 6 Li dxy - 97 1.179369 6 Li pz 95 -1.161169 6 Li px + 66 1.756674 5 Li px 124 -1.734341 7 Li px + 126 -1.728111 7 Li pz 68 1.705864 5 Li pz + 116 1.234185 6 Li dyz 28 -1.215647 1 Li dyz + 113 -1.213836 6 Li dxy 25 1.197535 1 Li dxy + 97 1.196454 6 Li pz 95 -1.176956 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.278159D-01 - MO Center= -1.3D-02, -4.1D-01, -1.5D-02, r^2= 8.9D+00 + Vector 88 Occ=0.000000D+00 E= 4.285928D-01 + MO Center= -9.0D-03, -3.4D-01, -1.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.744754 2 H s 52 -4.747230 4 H s - 73 -3.485064 5 Li s 131 3.486024 7 Li s - 33 3.337531 2 H s 53 -3.336839 4 H s - 67 -2.154605 5 Li py 125 2.153295 7 Li py - 86 1.725168 5 Li dyy 144 -1.718079 7 Li dyy + 32 4.425157 2 H s 52 -4.437669 4 H s + 73 -3.591233 5 Li s 131 3.605192 7 Li s + 33 3.460480 2 H s 53 -3.461962 4 H s + 67 -2.158717 5 Li py 125 2.151493 7 Li py + 86 1.711069 5 Li dyy 144 -1.695824 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.327618D-01 - MO Center= 2.0D-01, -2.9D-02, 1.9D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.323863D-01 + MO Center= 9.7D-02, -1.8D-02, 9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.168353 8 H s 14 3.467155 1 Li s - 98 -3.167460 6 Li s 42 -3.119335 3 H s - 69 2.902265 5 Li s 127 2.905606 7 Li s - 102 -2.597172 6 Li s 150 -2.326146 8 H s - 66 -1.834086 5 Li px 126 -1.804380 7 Li pz + 149 3.985500 8 H s 14 3.679531 1 Li s + 42 -3.474769 3 H s 102 -3.197023 6 Li s + 98 -2.152656 6 Li s 66 -1.811079 5 Li px + 126 -1.784977 7 Li pz 124 -1.626496 7 Li px + 68 -1.594901 5 Li pz 150 -1.578301 8 H s - Vector 90 Occ=0.000000D+00 E= 4.335647D-01 - MO Center= -1.8D-01, 4.4D-01, -1.7D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.338377D-01 + MO Center= -8.2D-02, 4.3D-01, -7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.099327 5 Li s 127 11.092388 7 Li s - 10 -7.213003 1 Li s 98 -6.573182 6 Li s - 43 -5.550813 3 H s 150 -4.867652 8 H s - 42 2.671025 3 H s 130 -2.451325 7 Li pz - 70 -2.411298 5 Li px 12 -2.123864 1 Li py + 69 11.335979 5 Li s 127 11.333372 7 Li s + 10 -7.241719 1 Li s 98 -6.928113 6 Li s + 43 -5.522645 3 H s 150 -5.139371 8 H s + 130 -2.428326 7 Li pz 70 -2.386155 5 Li px + 72 2.238730 5 Li pz 128 2.208415 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.506603D-01 - MO Center= -3.2D-02, -6.8D-01, -3.6D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.510135D-01 + MO Center= -2.2D-02, -6.8D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.277501 1 Li pz 97 3.269929 6 Li pz - 7 3.217055 1 Li px 95 -3.210123 6 Li px - 116 2.138910 6 Li dyz 113 -2.093783 6 Li dxy - 25 2.069384 1 Li dxy 28 -2.077997 1 Li dyz - 84 -1.669368 5 Li dxy 142 1.669619 7 Li dxy + 9 -3.291143 1 Li pz 97 3.283887 6 Li pz + 7 3.240623 1 Li px 95 -3.233708 6 Li px + 116 2.163291 6 Li dyz 113 -2.112404 6 Li dxy + 28 -2.061507 1 Li dyz 25 2.043352 1 Li dxy + 142 1.676565 7 Li dxy 84 -1.649758 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.533582D-01 - MO Center= -1.4D-02, -2.8D-01, -1.4D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.544927D-01 + MO Center= -6.5D-03, -2.9D-01, -8.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.534769 3 H s 149 2.353871 8 H s - 8 2.009916 1 Li py 68 -1.973739 5 Li pz - 126 1.972947 7 Li pz 96 1.963035 6 Li py - 66 1.910562 5 Li px 124 -1.914202 7 Li px - 88 -1.744700 5 Li dzz 141 -1.718482 7 Li dxx + 42 2.490497 3 H s 149 2.336667 8 H s + 8 1.984606 1 Li py 96 1.973253 6 Li py + 68 -1.935491 5 Li pz 126 1.923678 7 Li pz + 124 -1.911975 7 Li px 66 1.899714 5 Li px + 10 -1.772111 1 Li s 98 -1.770289 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.666178D-01 - MO Center= 2.0D-02, -2.3D-01, 1.7D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.677812D-01 + MO Center= 5.3D-03, -2.3D-01, 4.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.603144 5 Li s 131 -4.598555 7 Li s - 32 3.573171 2 H s 52 -3.574427 4 H s - 67 -3.413348 5 Li py 125 3.399179 7 Li py - 69 -2.998962 5 Li s 127 2.988993 7 Li s - 86 2.472614 5 Li dyy 144 -2.459527 7 Li dyy + 73 4.469576 5 Li s 131 -4.466630 7 Li s + 32 3.648164 2 H s 52 -3.647653 4 H s + 67 -3.459517 5 Li py 125 3.443434 7 Li py + 69 -3.007064 5 Li s 127 3.006728 7 Li s + 86 2.488037 5 Li dyy 144 -2.476774 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.806491D-01 - MO Center= -4.3D-02, -7.0D-01, -4.7D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.800464D-01 + MO Center= -2.6D-02, -6.7D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.659946 2 H s 52 4.660135 4 H s - 33 -3.741896 2 H s 53 -3.744330 4 H s - 10 3.721992 1 Li s 98 3.500620 6 Li s - 102 -2.636895 6 Li s 73 2.416624 5 Li s - 131 2.418541 7 Li s 14 -2.354681 1 Li s + 32 4.722452 2 H s 52 4.729281 4 H s + 33 -3.723667 2 H s 53 -3.721869 4 H s + 10 3.419943 1 Li s 98 3.288381 6 Li s + 102 -2.517611 6 Li s 14 -2.376737 1 Li s + 42 2.374043 3 H s 73 2.362615 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.866719D-01 - MO Center= 1.1D-02, -2.6D-01, 9.9D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.869784D-01 + MO Center= -4.7D-03, -2.2D-01, -5.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.303162 6 Li py 8 4.200168 1 Li py - 14 -3.658578 1 Li s 102 3.496849 6 Li s - 43 2.934155 3 H s 114 2.660451 6 Li dxz - 150 -2.667478 8 H s 115 -2.484804 6 Li dyy - 26 -2.452174 1 Li dxz 27 2.246486 1 Li dyy + 8 4.243066 1 Li py 96 -4.214088 6 Li py + 14 -3.833766 1 Li s 102 3.774617 6 Li s + 43 3.048151 3 H s 150 -2.879168 8 H s + 114 2.513744 6 Li dxz 115 -2.463341 6 Li dyy + 26 -2.352646 1 Li dxz 27 2.310872 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.361944D-01 - MO Center= 6.7D-02, 4.9D-01, 6.8D-02, r^2= 9.3D+00 + Vector 96 Occ=0.000000D+00 E= 5.381834D-01 + MO Center= 2.3D-01, 3.9D-01, 2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.774062 3 H s 149 -4.754522 8 H s - 150 4.257850 8 H s 95 -4.138677 6 Li px - 43 -4.082045 3 H s 94 4.089663 6 Li s - 97 -4.069575 6 Li pz 6 -3.907995 1 Li s - 7 -3.813041 1 Li px 9 -3.750429 1 Li pz + 102 5.454146 6 Li s 95 4.141129 6 Li px + 150 -4.159427 8 H s 97 4.062610 6 Li pz + 94 -3.970717 6 Li s 42 -3.885248 3 H s + 149 3.522786 8 H s 73 -3.050966 5 Li s + 131 -3.049902 7 Li s 6 2.790073 1 Li s + + Vector 97 Occ=0.000000D+00 E= 5.389681D-01 + MO Center= -2.1D-01, 4.3D-01, -2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.433313 1 Li s 43 -3.897459 3 H s + 73 -3.844403 5 Li s 131 -3.843679 7 Li s + 7 -3.728104 1 Li px 9 -3.682669 1 Li pz + 6 -3.328932 1 Li s 149 -3.257466 8 H s + 67 -3.035781 5 Li py 125 -3.011028 7 Li py + + Vector 98 Occ=0.000000D+00 E= 5.996052D-01 + MO Center= -2.6D-03, -2.1D-01, -3.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.332828 1 Li s 102 -21.092657 6 Li s + 7 -5.652680 1 Li px 9 -5.574587 1 Li pz + 95 -5.503658 6 Li px 97 -5.402832 6 Li pz + 6 -4.821777 1 Li s 94 4.801123 6 Li s + 10 3.225747 1 Li s 98 -3.233901 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.353079D-01 + MO Center= 6.1D-03, 4.1D-01, 8.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.642001 5 Li s 131 -11.651333 7 Li s + 126 -4.064822 7 Li pz 66 3.981291 5 Li px + 68 -3.904977 5 Li pz 124 3.861024 7 Li px + 67 3.566625 5 Li py 125 -3.527604 7 Li py + 143 -2.771882 7 Li dxz 85 2.754883 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.665779D-01 + MO Center= -6.8D-04, -3.4D-02, -7.8D-04, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.736663 6 Li s 14 8.676861 1 Li s + 73 -8.500510 5 Li s 131 -8.490936 7 Li s + 65 4.226355 5 Li s 123 4.227263 7 Li s + 96 -3.721352 6 Li py 8 -3.561435 1 Li py + 126 -2.917919 7 Li pz 66 -2.870380 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.070061D-01 + MO Center= 2.5D-02, 9.5D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.844000 2 H s 52 -3.847494 4 H s + 67 -2.489123 5 Li py 125 2.476993 7 Li py + 73 -1.993036 5 Li s 131 1.990685 7 Li s + 86 1.624107 5 Li dyy 144 -1.609138 7 Li dyy + 145 -1.555393 7 Li dyz 84 1.524205 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.395499D-01 + MO Center= 3.8D-03, 1.2D-01, 4.9D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.051734 1 Li s 94 3.030073 6 Li s + 42 2.739240 3 H s 149 2.639296 8 H s + 69 -1.824780 5 Li s 102 1.831743 6 Li s + 127 -1.824104 7 Li s 32 -1.803860 2 H s + 52 -1.801110 4 H s 68 -1.756658 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.540761D-01 + MO Center= -2.8D-02, -3.1D-01, -2.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038858 1 Li pz 7 1.022545 1 Li px + 97 1.016930 6 Li pz 95 -1.001792 6 Li px + 24 0.873662 1 Li dxx 29 -0.876060 1 Li dzz + 112 0.803667 6 Li dxx 117 -0.800340 6 Li dzz + 116 0.686945 6 Li dyz 113 -0.667854 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.606534D-01 + MO Center= 9.3D-03, -6.4D-01, 6.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.529576 2 H s 52 -2.531747 4 H s + 97 -0.854371 6 Li pz 95 0.840414 6 Li px + 69 0.795434 5 Li s 127 -0.795620 7 Li s + 9 -0.769146 1 Li pz 7 0.757561 1 Li px + 112 -0.730880 6 Li dxx 117 0.730054 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.685487D-01 + MO Center= -8.7D-03, -6.7D-01, -1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.308480 6 Li s 10 2.247221 1 Li s + 94 1.436887 6 Li s 6 -1.424697 1 Li s + 43 -1.353656 3 H s 102 1.359153 6 Li s + 150 1.340269 8 H s 14 -1.309156 1 Li s + 115 -1.072289 6 Li dyy 27 1.026586 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.138028D-01 + MO Center= 1.2D-02, 7.0D-01, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.677562 3 H pz 156 0.673381 8 H pz + 47 0.665686 3 H px 154 -0.661405 8 H px + 29 0.617328 1 Li dzz 24 -0.614226 1 Li dxx + 9 0.585211 1 Li pz 112 -0.583965 6 Li dxx + 117 0.584710 6 Li dzz 7 -0.574780 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.603074D-01 + MO Center= 2.0D-02, 9.0D-01, 2.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.631961 6 Li s 73 -2.524758 5 Li s + 131 -2.523731 7 Li s 14 2.502728 1 Li s + 43 -1.662492 3 H s 150 -1.596784 8 H s + 33 1.396374 2 H s 53 1.380645 4 H s + 6 1.150574 1 Li s 94 1.128690 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.676406D-01 + MO Center= -6.4D-03, -2.5D-01, -8.1D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.395435 2 H s 52 -4.407673 4 H s + 65 2.117822 5 Li s 123 -2.117875 7 Li s + 53 1.829264 4 H s 33 -1.814528 2 H s + 67 -1.293783 5 Li py 125 1.279545 7 Li py + 85 -1.222499 5 Li dxz 143 1.226826 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.838916D-01 + MO Center= -8.4D-03, -4.1D-01, -1.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.462715 5 Li s 127 2.462038 7 Li s + 6 -2.028931 1 Li s 94 -1.992193 6 Li s + 14 1.485689 1 Li s 73 -1.364163 5 Li s + 131 -1.363816 7 Li s 10 -1.230694 1 Li s + 98 -1.236740 6 Li s 102 1.135740 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.014430D+00 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.537449 6 Li s 14 12.445938 1 Li s + 42 2.957502 3 H s 149 -2.897453 8 H s + 7 -2.108222 1 Li px 9 -2.082075 1 Li pz + 95 -2.056306 6 Li px 97 -2.015547 6 Li pz + 96 1.667051 6 Li py 15 1.493323 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.085582D+00 + MO Center= 4.3D-03, 2.0D-02, 4.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.543560 2 H s 52 4.544464 4 H s + 65 -4.066209 5 Li s 123 -4.065710 7 Li s + 69 2.216652 5 Li s 127 2.217171 7 Li s + 10 -2.107805 1 Li s 98 -2.115267 6 Li s + 149 1.779341 8 H s 42 1.762105 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.099129D+00 + MO Center= -1.4D-02, -8.2D-01, -1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.232569 6 Li dxz 20 1.212655 1 Li dxz + 69 -1.206099 5 Li s 127 -1.206573 7 Li s + 26 -0.973489 1 Li dxz 114 -0.961518 6 Li dxz + 65 -0.952261 5 Li s 123 -0.950934 7 Li s + 98 0.899015 6 Li s 10 0.888009 1 Li s + + Vector 113 Occ=0.000000D+00 E= 1.147197D+00 + MO Center= 6.5D-03, 3.6D-01, 7.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.533026 1 Li s 102 -7.557736 6 Li s + 6 2.822934 1 Li s 94 -2.659444 6 Li s + 41 2.445101 3 H s 148 -2.442003 8 H s + 10 1.827789 1 Li s 98 -1.694074 6 Li s + 27 -1.324228 1 Li dyy 24 -1.304364 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.159896D+00 + MO Center= -7.1D-03, -6.8D-01, -9.5D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.722992 1 Li dyz 19 0.708080 1 Li dxy + 110 0.701749 6 Li dyz 107 -0.694824 6 Li dxy + 28 0.512654 1 Li dyz 116 -0.508422 6 Li dyz + 25 -0.503187 1 Li dxy 113 0.502462 6 Li dxy + 136 -0.471279 7 Li dxy 81 0.465295 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.167600D+00 + MO Center= 7.7D-03, -3.1D-02, 6.3D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.161688 6 Li s 6 4.011119 1 Li s + 14 -3.575656 1 Li s 73 3.248290 5 Li s + 131 3.245511 7 Li s 102 -2.932249 6 Li s + 98 2.793398 6 Li s 65 -2.722927 5 Li s + 123 -2.718025 7 Li s 10 2.629743 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.176294D+00 + MO Center= -1.2D-02, 5.0D-02, -1.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.894853 5 Li s 123 -4.896838 7 Li s + 69 2.572752 5 Li s 127 -2.574307 7 Li s + 73 -2.254773 5 Li s 131 2.257477 7 Li s + 141 1.298720 7 Li dxx 88 -1.290817 5 Li dzz + 83 -1.272999 5 Li dxx 146 1.259902 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.180274D+00 + MO Center= -2.5D-03, 4.2D-01, -9.9D-04, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.504198 6 Li s 14 4.221260 1 Li s + 10 2.366314 1 Li s 98 -2.245326 6 Li s + 148 1.386429 8 H s 41 -1.375246 3 H s + 6 1.286110 1 Li s 94 -1.093061 6 Li s + 150 1.021923 8 H s 43 -0.994423 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.215402D+00 + MO Center= 2.6D-03, -1.4D-01, 2.1D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.053739 6 Li dyz 113 -1.032693 6 Li dxy + 97 1.026567 6 Li pz 95 -1.009726 6 Li px + 28 -0.988709 1 Li dyz 25 0.978390 1 Li dxy + 9 -0.969501 1 Li pz 7 0.955368 1 Li px + 142 0.887155 7 Li dxy 87 -0.877786 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218595D+00 + MO Center= 2.9D-03, 1.7D-01, 3.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.823017 2 H s 53 -1.826631 4 H s + 32 1.364982 2 H s 52 -1.367796 4 H s + 126 -1.173293 7 Li pz 66 1.152458 5 Li px + 68 -1.126807 5 Li pz 124 1.110442 7 Li px + 143 -1.038876 7 Li dxz 85 1.032583 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.246614D+00 + MO Center= -1.6D-02, -9.3D-01, -2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.036013 6 Li s 14 6.956432 1 Li s + 6 -3.994616 1 Li s 94 4.013695 6 Li s + 10 -3.026496 1 Li s 98 3.039389 6 Li s + 7 -1.798945 1 Li px 9 -1.777929 1 Li pz + 95 -1.741282 6 Li px 96 1.705800 6 Li py + + Vector 121 Occ=0.000000D+00 E= 1.254890D+00 + MO Center= 1.2D-02, 5.5D-01, 1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.303706 5 Li s 127 5.303645 7 Li s + 65 3.006391 5 Li s 123 3.007786 7 Li s + 98 -2.912345 6 Li s 43 -2.855061 3 H s + 10 -2.838599 1 Li s 150 -2.785973 8 H s + 32 2.434909 2 H s 52 2.435403 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290661D+00 + MO Center= -1.5D-02, -2.6D-01, -1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.445059 2 H s 53 2.444406 4 H s + 14 1.734949 1 Li s 73 -1.540151 5 Li s + 131 -1.541200 7 Li s 10 -1.531356 1 Li s + 32 -1.479800 2 H s 52 -1.478763 4 H s + 98 -1.467567 6 Li s 102 1.348674 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.307808D+00 + MO Center= 6.1D-02, 7.6D-01, 6.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.620215 8 H pz 154 0.610817 8 H px + 77 0.602345 5 Li dxx 140 -0.599060 7 Li dzz + 82 -0.588677 5 Li dzz 135 0.588003 7 Li dxx + 49 0.506819 3 H pz 47 -0.500072 3 H px + 65 -0.280918 5 Li s 123 0.277361 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.312621D+00 + MO Center= -4.5D-02, 2.5D-01, -4.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.439932 5 Li s 123 -1.439872 7 Li s + 79 -0.920119 5 Li dxz 137 0.910362 7 Li dxz + 69 -0.894967 5 Li s 127 0.892987 7 Li s + 33 -0.788861 2 H s 53 0.788635 4 H s + 32 0.720949 2 H s 52 -0.722100 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.321500D+00 + MO Center= 5.6D-03, -4.5D-01, 1.2D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.769922 1 Li s 102 -3.758499 6 Li s + 94 1.356532 6 Li s 6 -1.268922 1 Li s + 96 1.080939 6 Li py 8 -1.014305 1 Li py + 7 -0.640827 1 Li px 9 -0.637194 1 Li pz + 95 -0.621842 6 Li px 97 -0.606445 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.358377D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.369803 1 Li s 94 -6.359899 6 Li s + 115 2.321410 6 Li dyy 27 -2.280767 1 Li dyy + 98 -1.744672 6 Li s 10 1.716431 1 Li s + 114 -1.553778 6 Li dxz 26 1.504405 1 Li dxz + 29 -1.423032 1 Li dzz 24 -1.395809 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.388486D+00 + MO Center= 1.8D-03, -5.5D-01, -3.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.584332 6 Li dxx 111 -0.581955 6 Li dzz + 18 0.578761 1 Li dxx 23 -0.580375 1 Li dzz + 78 0.514251 5 Li dxy 139 -0.505781 7 Li dyz + 136 -0.502580 7 Li dxy 81 0.493395 5 Li dyz + 37 -0.481522 2 H px 57 0.473933 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.399647D+00 + MO Center= -5.0D-03, -1.1D-01, -2.8D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.207108 1 Li s 131 -1.138187 7 Li s + 73 -1.132083 5 Li s 98 1.136324 6 Li s + 10 1.121592 1 Li s 102 1.112548 6 Li s + 69 -1.025604 5 Li s 127 -1.025173 7 Li s + 32 1.012241 2 H s 52 1.012557 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.456005D+00 + MO Center= -5.1D-03, -3.9D-01, -2.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.348713 7 Li s 73 4.306621 5 Li s + 123 -2.402931 7 Li s 65 2.329197 5 Li s + 33 -1.451474 2 H s 53 1.452020 4 H s + 144 1.357601 7 Li dyy 86 -1.328852 5 Li dyy + 146 1.288962 7 Li dzz 141 1.248015 7 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.456843D+00 + MO Center= -2.1D-02, -3.2D-01, -2.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.091337 1 Li s 94 3.099854 6 Li s + 65 2.419736 5 Li s 123 2.347097 7 Li s + 69 -1.846273 5 Li s 127 -1.820851 7 Li s + 98 1.518131 6 Li s 10 1.494360 1 Li s + 73 1.460791 5 Li s 14 -1.431575 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.485661D+00 + MO Center= -1.3D-03, -3.5D-02, -5.4D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.164893 5 Li s 123 -2.156880 7 Li s + 80 -1.061631 5 Li dyy 138 1.052159 7 Li dyy + 83 -0.965651 5 Li dxx 88 -0.958951 5 Li dzz + 146 0.963110 7 Li dzz 141 0.954661 7 Li dxx + 86 -0.894663 5 Li dyy 144 0.889716 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.547726D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.270037 3 H s 148 -6.276227 8 H s + 47 2.805495 3 H px 154 2.815702 8 H px + 49 2.761015 3 H pz 156 2.772756 8 H pz + 43 -2.183773 3 H s 150 2.132340 8 H s + 149 -1.665423 8 H s 42 1.633122 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.588582D+00 + MO Center= -5.7D-03, 1.3D-01, -4.7D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.224502 5 Li s 123 13.227123 7 Li s + 6 10.765583 1 Li s 94 10.620745 6 Li s + 86 -4.865060 5 Li dyy 144 -4.864737 7 Li dyy + 88 -4.562036 5 Li dzz 83 -4.538553 5 Li dxx + 141 -4.555474 7 Li dxx 146 -4.547936 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.648706D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.492275 5 Li s 123 -16.490709 7 Li s + 86 -6.575591 5 Li dyy 144 6.565240 7 Li dyy + 83 -6.251291 5 Li dxx 146 6.269740 7 Li dzz + 88 -6.230510 5 Li dzz 141 6.219861 7 Li dxx + 61 -3.091317 5 Li s 119 3.090919 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.693103D+00 + MO Center= -2.2D-02, -5.7D-01, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.261953 1 Li s 94 14.072347 6 Li s + 65 -8.937019 5 Li s 123 -8.941101 7 Li s + 27 -5.775896 1 Li dyy 115 -5.771410 6 Li dyy + 24 -5.563394 1 Li dxx 29 -5.567594 1 Li dzz + 112 -5.440753 6 Li dxx 117 -5.437781 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725820D+00 + MO Center= -8.0D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.581847 1 Li s 102 -14.640340 6 Li s + 94 -14.002853 6 Li s 6 13.759370 1 Li s + 112 6.571170 6 Li dxx 117 6.543933 6 Li dzz + 24 -6.495552 1 Li dxx 29 -6.473371 1 Li dzz + 115 6.049160 6 Li dyy 27 -5.903433 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.455747D+00 + MO Center= -5.2D-03, -2.2D-01, -2.0D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.584562 2 H s 52 2.573589 4 H s + 31 -1.887067 2 H s 51 -1.879391 4 H s + 14 -1.589155 1 Li s 73 1.590221 5 Li s + 102 -1.594611 6 Li s 131 1.582268 7 Li s + 33 -1.397851 2 H s 53 -1.392878 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.487492D+00 + MO Center= -1.5D-02, -8.1D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.277728 2 H s 52 -3.286239 4 H s + 31 -2.154598 2 H s 51 2.157889 4 H s + 73 1.863216 5 Li s 131 -1.862220 7 Li s + 30 1.168603 2 H s 50 -1.170242 4 H s + 33 -1.144080 2 H s 53 1.144844 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.522839D+00 + MO Center= 2.6D-02, 9.1D-01, 2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.777519 8 H s 42 1.762064 3 H s + 69 1.670651 5 Li s 127 1.669049 7 Li s + 102 -1.552386 6 Li s 131 1.452639 7 Li s + 73 1.445216 5 Li s 14 -1.426748 1 Li s + 6 -1.265058 1 Li s 148 -1.227018 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.617895D+00 + MO Center= 3.4D-02, 1.6D+00, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.074325 3 H s 148 -4.040397 8 H s + 42 -2.668852 3 H s 149 2.602522 8 H s + 14 2.434797 1 Li s 102 -2.373587 6 Li s + 43 1.820221 3 H s 150 -1.778481 8 H s + 94 1.316509 6 Li s 6 -1.213050 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.477387D+00 + MO Center= -1.9D-02, -8.7D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.694329 6 Li s 14 -1.681605 1 Li s + 6 1.594109 1 Li s 94 -1.581039 6 Li s + 98 1.026484 6 Li s 10 -1.011858 1 Li s + 34 -0.659103 2 H px 54 -0.657639 4 H px + 36 -0.647898 2 H pz 56 -0.647505 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.497173D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666469 2 H px 54 -0.662267 4 H px + 56 -0.656697 4 H pz 36 0.650441 2 H pz + 37 -0.599655 2 H px 57 0.595003 4 H px + 59 0.590942 4 H pz 39 -0.584283 2 H pz + 97 0.587012 6 Li pz 9 -0.576635 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519220D+00 + MO Center= -1.9D-02, -9.0D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.480059 5 Li s 123 -1.482482 7 Li s + 73 -0.989518 5 Li s 131 0.991382 7 Li s + 35 -0.844895 2 H py 55 0.846212 4 H py + 38 0.835424 2 H py 58 -0.836977 4 H py + 67 -0.573653 5 Li py 125 0.572790 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.540744D+00 + MO Center= -1.5D-02, -8.7D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.435292 5 Li s 123 1.430494 7 Li s + 32 -0.968784 2 H s 52 -0.970717 4 H s + 35 0.897304 2 H py 55 0.901329 4 H py + 38 -0.888298 2 H py 58 -0.892675 4 H py + 10 0.772719 1 Li s 98 0.764876 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.588010D+00 + MO Center= -1.7D-02, -8.4D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.771280 2 H s 52 -1.772116 4 H s + 65 1.431964 5 Li s 123 -1.433334 7 Li s + 56 0.609019 4 H pz 34 -0.597332 2 H px + 36 0.587505 2 H pz 54 -0.580462 4 H px + 59 -0.538952 4 H pz 37 0.528458 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.643401D+00 + MO Center= -5.3D-03, -3.2D-01, -5.8D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.870889 2 H s 52 1.870073 4 H s + 14 1.769547 1 Li s 102 1.760747 6 Li s + 73 -1.745174 5 Li s 131 -1.745409 7 Li s + 69 1.522549 5 Li s 127 1.522532 7 Li s + 6 -1.437279 1 Li s 94 -1.434647 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.745891D+00 + MO Center= 2.9D-02, 1.2D+00, 3.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.362363 5 Li s 127 1.362681 7 Li s + 43 -1.116702 3 H s 14 1.103983 1 Li s + 150 -1.077294 8 H s 10 -1.048922 1 Li s + 98 -1.050143 6 Li s 41 -1.026772 3 H s + 148 -1.029916 8 H s 73 -0.994532 5 Li s + + Vector 148 Occ=0.000000D+00 E= 4.097862D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.524360 5 Li s 123 -1.523001 7 Li s + 153 -0.626908 8 H pz 46 -0.620701 3 H pz + 151 0.617270 8 H px 44 0.611292 3 H px + 156 0.496975 8 H pz 49 0.493311 3 H pz + 154 -0.489596 8 H px 47 -0.486104 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.151889D+00 + MO Center= 2.9D-02, 1.3D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.544344 3 H s 149 1.527514 8 H s + 6 1.277728 1 Li s 32 1.264183 2 H s + 52 1.264030 4 H s 94 1.222673 6 Li s + 65 -1.214491 5 Li s 123 -1.214958 7 Li s + 69 1.104507 5 Li s 127 1.104961 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.219139D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.921894 6 Li s 14 3.845714 1 Li s + 152 -0.923211 8 H py 45 0.917322 3 H py + 42 0.910072 3 H s 149 -0.901744 8 H s + 48 -0.846193 3 H py 155 0.830331 8 H py + 96 0.644308 6 Li py 8 -0.573346 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.220517D+00 + MO Center= 3.6D-02, 1.6D+00, 4.3D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673214 3 H pz 153 0.667205 8 H pz + 44 0.663580 3 H px 151 -0.657239 8 H px + 49 0.627413 3 H pz 156 -0.619312 8 H pz + 47 -0.615964 3 H px 154 0.612758 8 H px + 124 0.145647 7 Li px 68 -0.144685 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.312014D+00 + MO Center= -1.6D-03, 4.6D-03, -1.8D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.144197 5 Li s 123 2.146603 7 Li s + 94 -1.535016 6 Li s 6 -1.513517 1 Li s + 60 -0.790652 5 Li s 118 -0.791499 7 Li s + 1 0.767821 1 Li s 89 0.764672 6 Li s + 2 -0.717255 1 Li s 90 -0.712200 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.341912D+00 + MO Center= -1.8D-02, -1.1D+00, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.430700 1 Li s 94 -3.444820 6 Li s + 14 -2.679934 1 Li s 102 2.684135 6 Li s + 1 -1.145689 1 Li s 89 1.149127 6 Li s + 98 1.045113 6 Li s 2 1.033257 1 Li s + 10 -1.032422 1 Li s 90 -1.035574 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.361977D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.862084 5 Li s 123 -2.860786 7 Li s + 60 -1.104150 5 Li s 118 1.103893 7 Li s + 61 0.961933 5 Li s 119 -0.961784 7 Li s + 80 -0.688675 5 Li dyy 138 0.688686 7 Li dyy + 82 -0.675817 5 Li dzz 77 -0.672113 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404249D+00 + MO Center= -5.8D-03, -3.0D-01, -7.5D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.472242 1 Li s 94 2.452478 6 Li s + 65 2.166925 5 Li s 123 2.166307 7 Li s + 1 -0.840424 1 Li s 89 -0.840262 6 Li s + 60 -0.759295 5 Li s 118 -0.759021 7 Li s + 24 -0.701677 1 Li dxx 29 -0.701440 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.690139D+00 + MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.896802 3 H s 148 -1.899174 8 H s + 42 1.206914 3 H s 149 -1.210627 8 H s + 47 1.102482 3 H px 102 1.102349 6 Li s + 154 1.104971 8 H px 49 1.085141 3 H pz + 156 1.088135 8 H pz 14 -1.073436 1 Li s alpha - beta orbital overlaps @@ -35069,82 +57508,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.989 0.989 0.999 0.999 0.999 0.999 1.000 0.959 0.787 0.991 + overlap 0.997 0.997 0.999 0.999 0.999 0.999 1.000 0.959 0.695 0.991 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.843 0.926 0.985 0.926 0.944 0.982 0.926 0.983 0.749 0.968 + overlap 0.747 0.930 0.985 0.926 0.944 0.983 0.926 0.982 0.709 0.968 alpha 21 22 23 24 25 26 27 28 29 30 - beta 24 21 23 22 25 27 26 34 28 29 - overlap 0.751 0.744 0.955 0.990 0.902 0.820 0.938 0.822 0.974 0.943 + beta 24 21 23 22 25 27 26 28 34 29 + overlap 0.753 0.708 0.954 0.990 0.901 0.823 0.942 0.963 0.818 0.947 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 35 39 33 37 38 36 40 - overlap 0.911 0.900 0.892 0.901 0.896 0.971 0.912 0.659 0.711 0.876 + beta 30 31 32 36 39 33 37 35 38 40 + overlap 0.912 0.897 0.896 0.901 0.896 0.983 0.923 0.750 0.739 0.881 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.937 0.987 0.982 0.897 0.938 0.894 0.988 0.891 0.841 0.981 + overlap 0.943 0.987 0.982 0.897 0.937 0.907 0.989 0.905 0.849 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.961 0.690 0.959 0.950 0.825 0.971 0.989 0.989 0.975 0.982 + overlap 0.966 0.698 0.971 0.966 0.828 0.972 0.989 0.989 0.977 0.983 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.992 0.992 0.997 0.990 0.882 0.990 0.882 + overlap 0.996 0.995 0.992 0.993 0.993 0.996 0.985 0.885 0.992 0.889 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 71 73 74 75 77 76 78 79 80 - overlap 0.957 0.954 0.884 0.777 0.873 0.989 0.985 0.982 0.994 0.986 + overlap 0.976 0.973 0.964 0.888 0.912 0.990 0.980 0.978 0.996 0.985 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 83 81 84 85 87 86 89 88 90 - overlap 0.988 0.972 0.984 0.989 0.933 0.993 0.995 0.929 0.994 0.968 + beta 81 83 82 84 85 87 86 89 88 90 + overlap 0.993 0.972 0.986 0.988 0.929 0.995 0.996 0.945 0.995 0.987 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.988 0.996 0.873 0.995 0.987 0.808 0.980 0.926 0.998 0.994 + overlap 0.989 0.997 0.888 0.995 0.989 0.646 0.771 0.924 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.983 0.955 0.996 0.994 0.955 0.983 0.996 0.994 0.993 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.995 0.984 0.961 0.998 0.999 0.961 0.982 0.996 0.994 0.991 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.992 0.994 0.986 0.999 0.986 0.993 0.991 0.997 0.989 0.980 + beta 111 112 113 114 115 117 116 118 119 120 + overlap 0.993 0.995 0.988 0.999 0.969 0.963 0.992 0.998 0.991 0.997 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 132 130 - overlap 0.978 0.995 0.989 0.990 0.997 0.997 0.999 0.998 0.953 0.963 + overlap 0.995 0.996 0.990 0.991 0.997 0.997 0.999 0.998 0.937 0.952 alpha 131 132 133 134 135 136 137 138 139 140 beta 129 131 133 134 135 136 140 139 137 138 - overlap 0.975 0.979 0.999 1.000 0.999 0.993 0.985 0.774 0.780 1.000 + overlap 0.985 0.985 0.999 1.000 1.000 0.994 0.985 0.733 0.739 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.838 1.000 1.000 1.000 0.903 0.972 0.678 0.953 0.832 1.000 + overlap 0.831 1.000 1.000 0.999 0.919 0.977 0.685 0.957 0.833 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.989 0.972 0.990 0.981 0.998 0.995 + overlap 0.990 0.971 0.991 0.981 0.998 0.995 -------------------------- Expectation value of S2: @@ -35154,13 +57593,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00499146 y = -0.23140852 z = -0.00572106 + x = -0.00459869 y = -0.23575619 z = -0.00561362 moments of inertia (a.u.) ------------------ - 266.879766121474 -1.387423716792 45.641527487563 - -1.387423716792 269.410983472495 -1.135967644765 - 45.641527487563 -1.135967644765 265.470396847215 + 267.175229320233 -1.246005281168 47.143979579125 + -1.246005281168 270.357832749541 -0.966406015406 + 47.143979579125 -0.966406015406 265.631119280527 Multipole analysis of the density --------------------------------- @@ -35169,20 +57608,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.006378 -0.011698 0.027572 -0.022253 - 1 0 1 0 0.023954 -0.054194 1.658663 -1.580515 - 1 0 0 1 -0.004889 -0.013825 0.033693 -0.024757 + 1 1 0 0 -0.002508 -0.009401 0.024949 -0.018056 + 1 0 1 0 0.000058 -0.027836 1.654859 -1.626965 + 1 0 0 1 -0.003115 -0.010947 0.031442 -0.023609 - 2 2 0 0 -4.626203 -37.060455 -28.792311 61.226563 - 2 1 1 0 0.109025 -0.355067 -0.471414 0.935505 - 2 1 0 1 -2.777450 8.554526 11.441114 -22.773090 - 2 0 2 0 -4.726520 -41.237229 -34.477429 70.988137 - 2 0 1 1 0.095184 -0.328761 -0.435664 0.859609 - 2 0 0 2 -4.540782 -37.324276 -29.153563 61.937056 + 2 2 0 0 -4.684635 -37.232232 -28.915964 61.463561 + 2 1 1 0 0.097821 -0.324220 -0.439885 0.861927 + 2 1 0 1 -2.918034 8.829472 11.735494 -23.483000 + 2 0 2 0 -4.576370 -40.997088 -34.282425 70.703144 + 2 0 1 1 0.083309 -0.291253 -0.397893 0.772454 + 2 0 0 2 -4.589702 -37.524657 -29.298634 62.233589 Line search: - step= 1.00 grad=-1.3D-05 hess= 3.7D-06 energy= -31.958980 mode=downhill - new step= 1.75 predicted energy= -31.958982 + step= 1.00 grad=-2.4D-05 hess= 7.6D-06 energy= -31.958913 mode=downhill + new step= 1.60 predicted energy= -31.958915 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 8 @@ -35196,14 +57643,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96581209 -1.18526035 -0.95622880 - 2 h 1.0000 -0.95531401 -0.89568775 0.92980771 - 3 h 1.0000 -0.25791540 1.65297661 -0.24531408 - 4 h 1.0000 0.91895269 -0.88596148 -0.97467005 - 5 li 3.0000 1.29578892 0.83384174 -1.28545807 - 6 li 3.0000 0.92111318 -1.24819593 0.89995274 - 7 li 3.0000 -1.26948152 0.82064837 1.32059815 - 8 h 1.0000 0.33741473 1.61783089 0.34027187 + 1 li 3.0000 -0.95973407 -1.18467499 -0.95046136 + 2 h 1.0000 -0.96092261 -0.88082884 0.93752730 + 3 h 1.0000 -0.25921594 1.64150645 -0.24682882 + 4 h 1.0000 0.92625274 -0.87090182 -0.97995568 + 5 li 3.0000 1.30219514 0.83097006 -1.29217730 + 6 li 3.0000 0.91553093 -1.25325235 0.89472069 + 7 li 3.0000 -1.27521368 0.81776407 1.32712494 + 8 h 1.0000 0.33585399 1.60960953 0.33900971 Atomic Mass ----------- @@ -35212,13 +57659,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.0227150673 + Effective nuclear repulsion energy (a.u.) 22.0343490467 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0227457467 -1.6019967805 -0.0251569146 + -0.0183244132 -1.6406493639 -0.0238608208 NWChem DFT Module @@ -35252,9 +57699,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -35263,15 +57710,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -35279,7 +57726,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -35291,1950 +57738,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 461.6 - Time prior to 1st pass: 461.6 + Time after variat. SCF: 87.3 + Time prior to 1st pass: 87.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000043741867 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 14.999996181774 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589811768 -5.40D+01 2.43D-05 1.30D-06 466.3 - 1.69D-05 1.31D-06 - Grid integrated density: 15.000043759589 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9589819835 -8.07D-07 5.53D-06 1.72D-07 470.8 - 1.28D-06 5.20D-08 + d= 0,ls=0.0,diis 1 -31.9589136466 -5.40D+01 2.12D-05 2.36D-06 87.9 + 1.26D-05 2.11D-06 + Grid integrated density: 14.999996183156 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9589151838 -1.54D-06 1.09D-05 5.37D-07 88.4 + 1.28D-06 9.28D-08 + Grid integrated density: 14.999996183172 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9589153771 -1.93D-07 7.98D-06 5.98D-08 89.0 + 1.32D-06 1.13D-08 + Grid integrated density: 14.999996183689 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9589154282 -5.11D-08 4.51D-06 8.16D-09 89.5 + 3.71D-07 1.14D-09 + Grid integrated density: 14.999996183849 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9589154324 -4.27D-09 7.52D-07 2.69D-10 90.1 + 1.35D-07 2.42D-10 + Grid integrated density: 14.999996183900 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9589154327 -2.29D-10 4.27D-07 1.16D-11 90.6 + 2.96D-08 9.02D-12 - Total DFT energy = -31.958981983515 - One electron energy = -82.860931341077 - Coulomb energy = 37.310042385100 - Exchange-Corr. energy = -8.430808094883 - Nuclear repulsion energy = 22.022715067345 + Total DFT energy = -31.958915432656 + One electron energy = -82.884893444132 + Coulomb energy = 37.323448600796 + Exchange-Corr. energy = -8.431819636066 + Nuclear repulsion energy = 22.034349046746 - Numeric. integr. density = 15.000043759589 + Numeric. integr. density = 14.999996183900 - Total iterative time = 9.3s + Total iterative time = 3.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285677D+00 - MO Center= -8.5D-01, 8.2D-01, 9.0D-01, r^2= 1.9D+00 + Vector 1 Occ=1.000000D+00 E=-2.284732D+00 + MO Center= 1.9D-01, 8.3D-01, -1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.567726 7 Li s 119 0.367124 7 Li s - 60 0.249527 5 Li s 61 0.161931 5 Li s + 60 0.467386 5 Li s 118 0.407467 7 Li s + 61 0.302567 5 Li s 119 0.263912 7 Li s + 65 0.055810 5 Li s 123 0.047365 7 Li s + 86 -0.038944 5 Li dyy 83 -0.037769 5 Li dxx + 88 -0.037814 5 Li dzz 144 -0.033147 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.285607D+00 - MO Center= 8.8D-01, 8.3D-01, -8.6D-01, r^2= 1.9D+00 + Vector 2 Occ=1.000000D+00 E=-2.284682D+00 + MO Center= -1.6D-01, 8.2D-01, 2.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.567852 5 Li s 61 0.366577 5 Li s - 118 -0.249816 7 Li s 119 -0.160696 7 Li s + 118 0.467593 7 Li s 60 -0.407703 5 Li s + 119 0.301712 7 Li s 61 -0.262934 5 Li s + 123 0.065277 7 Li s 65 -0.058199 5 Li s + 144 -0.044367 7 Li dyy 146 -0.040193 7 Li dzz + 86 0.039554 5 Li dyy 141 -0.039541 7 Li dxx - Vector 3 Occ=1.000000D+00 E=-2.269463D+00 - MO Center= -4.5D-01, -1.2D+00, -4.4D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.270119D+00 + MO Center= -1.5D-01, -1.2D+00, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527691 1 Li s 2 0.340795 1 Li s - 89 0.325412 6 Li s 90 0.211460 6 Li s + 1 0.467895 1 Li s 89 0.406620 6 Li s + 2 0.302594 1 Li s 90 0.263419 6 Li s + 6 0.068355 1 Li s 94 0.063369 6 Li s + 24 -0.040620 1 Li dxx 29 -0.040629 1 Li dzz + 27 -0.040090 1 Li dyy 115 -0.035049 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.268834D+00 - MO Center= 4.0D-01, -1.2D+00, 3.9D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.269522D+00 + MO Center= 1.1D-01, -1.2D+00, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.528316 6 Li s 90 0.338535 6 Li s - 1 -0.326431 1 Li s 2 -0.207892 1 Li s - 102 0.200446 6 Li s 14 -0.198377 1 Li s + 89 0.468698 6 Li s 1 -0.407546 1 Li s + 90 0.299822 6 Li s 2 -0.260266 1 Li s + 14 -0.208510 1 Li s 102 0.209002 6 Li s + 98 0.070047 6 Li s 10 -0.065951 1 Li s + 112 -0.048209 6 Li dxx 117 -0.047877 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.695066D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.684913D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229354 3 H s 148 0.228902 8 H s - 40 0.195217 3 H s 147 0.195160 8 H s - 42 0.168338 3 H s 149 0.168127 8 H s + 41 0.228950 3 H s 148 0.228651 8 H s + 40 0.195089 3 H s 147 0.195013 8 H s + 42 0.168791 3 H s 149 0.168633 8 H s + 69 0.146950 5 Li s 127 0.146953 7 Li s + 43 -0.104457 3 H s 65 0.102130 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.680729D-01 - MO Center= -1.6D-02, -7.8D-01, -2.0D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.681196D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.228012 2 H s 52 0.227989 4 H s - 6 0.203695 1 Li s 94 0.201813 6 Li s - 31 0.180928 2 H s 51 0.180911 4 H s + 32 0.229353 2 H s 52 0.229513 4 H s + 6 0.203635 1 Li s 94 0.202216 6 Li s + 31 0.180943 2 H s 51 0.181079 4 H s + 30 0.144464 2 H s 50 0.144575 4 H s + 65 0.122419 5 Li s 123 0.122323 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.191244D-01 - MO Center= -1.7D-02, -8.4D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.205478D-01 + MO Center= -1.7D-02, -8.2D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.241077 2 H s 52 -0.241099 4 H s - 31 0.204261 2 H s 51 -0.204281 4 H s - 65 -0.162625 5 Li s 123 0.162627 7 Li s - 30 0.159609 2 H s 50 -0.159622 4 H s + 32 0.240112 2 H s 52 -0.239946 4 H s + 31 0.204156 2 H s 51 -0.204035 4 H s + 65 -0.163312 5 Li s 123 0.163389 7 Li s + 30 0.159722 2 H s 50 -0.159632 4 H s + 63 0.061795 5 Li py 121 -0.061717 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.793385D-01 - MO Center= 2.0D-02, 8.6D-01, 2.4D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.786371D-01 + MO Center= 1.7D-02, 8.4D-01, 2.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.440844 3 H s 149 -0.441661 8 H s - 150 -0.441970 8 H s 43 0.435628 3 H s - 98 -0.280551 6 Li s 10 0.272854 1 Li s - 94 -0.252804 6 Li s 6 0.248750 1 Li s + 42 0.439781 3 H s 149 -0.440508 8 H s + 150 -0.441024 8 H s 43 0.436726 3 H s + 98 -0.282780 6 Li s 10 0.277900 1 Li s + 94 -0.254684 6 Li s 6 0.252501 1 Li s + 41 0.120863 3 H s 148 -0.121072 8 H s - Vector 9 Occ=0.000000D+00 E=-1.503263D-01 - MO Center= 1.1D-02, 4.7D-01, 1.6D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.499170D-01 + MO Center= 1.3D-02, 4.6D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.479165 6 Li s 98 0.470202 6 Li s - 10 0.442738 1 Li s 14 0.421107 1 Li s - 33 -0.418027 2 H s 53 -0.417715 4 H s - 73 -0.417771 5 Li s 131 -0.417501 7 Li s - 69 0.351038 5 Li s 127 0.351866 7 Li s + 102 0.482799 6 Li s 98 0.470021 6 Li s + 10 0.448018 1 Li s 14 0.445170 1 Li s + 73 -0.430383 5 Li s 131 -0.430674 7 Li s + 33 -0.413122 2 H s 53 -0.413392 4 H s + 69 0.344741 5 Li s 127 0.344163 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.332351D-01 - MO Center= 2.7D-02, 1.6D+00, 3.5D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.328098D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.074117 5 Li s 127 -1.074278 7 Li s - 65 0.421698 5 Li s 123 -0.422010 7 Li s - 33 0.305297 2 H s 53 -0.305598 4 H s - 73 0.300454 5 Li s 131 -0.301410 7 Li s - 67 0.155652 5 Li py 125 -0.155797 7 Li py + 69 1.072982 5 Li s 127 -1.073240 7 Li s + 65 0.418847 5 Li s 123 -0.418923 7 Li s + 73 0.309400 5 Li s 131 -0.309104 7 Li s + 33 0.307193 2 H s 53 -0.306847 4 H s + 67 0.154794 5 Li py 125 -0.154999 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.262687D-01 - MO Center= -3.4D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 + Vector 11 Occ=0.000000D+00 E=-1.270432D-01 + MO Center= -3.5D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.482884 5 Li s 127 0.481185 7 Li s - 10 -0.292313 1 Li s 98 -0.290710 6 Li s - 65 0.274857 5 Li s 123 0.274283 7 Li s - 33 -0.260985 2 H s 53 -0.261361 4 H s - 43 -0.208688 3 H s 8 0.190406 1 Li py + 69 0.482312 5 Li s 127 0.482017 7 Li s + 10 -0.293366 1 Li s 98 -0.290088 6 Li s + 65 0.272368 5 Li s 123 0.272247 7 Li s + 33 -0.254126 2 H s 53 -0.254303 4 H s + 43 -0.201840 3 H s 8 0.190497 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.201486D-01 - MO Center= -1.0D-01, -9.9D-01, -1.0D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.200316D-01 + MO Center= -7.3D-02, -1.0D+00, -8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.159214 3 H s 150 -1.162252 8 H s - 10 -0.871039 1 Li s 98 0.805578 6 Li s - 149 -0.433435 8 H s 42 0.431122 3 H s - 6 -0.362657 1 Li s 94 0.344418 6 Li s - 14 -0.283063 1 Li s 102 0.241020 6 Li s + 43 1.161533 3 H s 150 -1.164554 8 H s + 10 -0.859560 1 Li s 98 0.813367 6 Li s + 149 -0.431866 8 H s 42 0.429449 3 H s + 6 -0.357005 1 Li s 94 0.344587 6 Li s + 14 -0.269248 1 Li s 102 0.243703 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.183623D-01 - MO Center= 3.8D-03, 2.0D-01, 3.7D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.182032D-01 + MO Center= 4.1D-03, 1.9D-01, 7.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242230 7 Li px 66 0.240148 5 Li px - 68 0.238234 5 Li pz 126 -0.236318 7 Li pz - 70 0.178524 5 Li px 128 -0.178652 7 Li px - 72 0.175610 5 Li pz 130 -0.175682 7 Li pz + 124 -0.240738 7 Li px 66 0.239079 5 Li px + 68 0.237031 5 Li pz 126 -0.235115 7 Li pz + 70 0.177470 5 Li px 128 -0.178192 7 Li px + 72 0.175456 5 Li pz 130 -0.174495 7 Li pz + 97 -0.148869 6 Li pz 9 0.148119 1 Li pz - Vector 14 Occ=0.000000D+00 E=-1.113715D-01 - MO Center= 7.9D-02, 7.1D-01, 8.1D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.110426D-01 + MO Center= 5.7D-02, 6.9D-01, 6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.890978 6 Li s 10 0.851636 1 Li s - 73 -0.692087 5 Li s 131 -0.690705 7 Li s - 14 0.660106 1 Li s 102 0.642204 6 Li s - 69 -0.496215 5 Li s 127 -0.495164 7 Li s - 33 -0.480727 2 H s 53 -0.480266 4 H s + 98 0.886934 6 Li s 10 0.863571 1 Li s + 73 -0.701375 5 Li s 131 -0.701439 7 Li s + 14 0.666609 1 Li s 102 0.655576 6 Li s + 69 -0.493511 5 Li s 127 -0.493891 7 Li s + 33 -0.489734 2 H s 53 -0.490030 4 H s - Vector 15 Occ=0.000000D+00 E=-7.520023D-02 - MO Center= 3.3D-02, 1.6D+00, 5.1D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.510591D-02 + MO Center= 3.9D-02, 1.5D+00, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.549502 2 H s 53 -0.550397 4 H s - 98 0.531901 6 Li s 10 0.505819 1 Li s - 73 0.425174 5 Li s 131 0.421744 7 Li s - 14 -0.383951 1 Li s 102 -0.291248 6 Li s - 65 -0.279790 5 Li s 123 -0.278932 7 Li s + 33 -0.555947 2 H s 53 -0.555531 4 H s + 98 0.525415 6 Li s 10 0.508306 1 Li s + 73 0.428268 5 Li s 131 0.430261 7 Li s + 14 -0.380756 1 Li s 102 -0.311786 6 Li s + 65 -0.272393 5 Li s 123 -0.273002 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.969621D-02 - MO Center= -8.1D-03, -6.9D-01, -2.1D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.992166D-02 + MO Center= -1.6D-02, -7.1D-01, -1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.938384 5 Li s 131 -0.939552 7 Li s - 33 0.329579 2 H s 53 -0.327715 4 H s - 69 -0.305367 5 Li s 127 0.305895 7 Li s - 75 -0.302148 5 Li py 65 -0.300555 5 Li s - 123 0.301561 7 Li s 133 0.301488 7 Li py + 73 0.965517 5 Li s 131 -0.963972 7 Li s + 69 -0.320037 5 Li s 127 0.319800 7 Li s + 33 0.317654 2 H s 53 -0.318922 4 H s + 75 -0.300444 5 Li py 65 -0.298674 5 Li s + 133 0.300042 7 Li py 123 0.298091 7 Li s - Vector 17 Occ=0.000000D+00 E=-6.013779D-02 - MO Center= 2.1D-02, 1.7D+00, 3.0D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.000594D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.565175 1 Li s 98 -1.572723 6 Li s - 14 0.793891 1 Li s 102 -0.781576 6 Li s - 150 0.537371 8 H s 43 -0.515133 3 H s - 99 0.346207 6 Li px 101 0.340682 6 Li pz - 11 0.336500 1 Li px 94 -0.333794 6 Li s + 10 1.587254 1 Li s 98 -1.593647 6 Li s + 14 0.531611 1 Li s 102 -0.531915 6 Li s + 150 0.510090 8 H s 43 -0.492862 3 H s + 99 0.347261 6 Li px 101 0.341754 6 Li pz + 11 0.340023 1 Li px 13 0.334168 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.061760D-02 - MO Center= 1.2D-02, -3.5D-01, 1.1D-02, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.048451D-02 + MO Center= 2.7D-03, -4.4D-01, -1.6D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.859183 5 Li s 131 1.857641 7 Li s - 102 -1.090610 6 Li s 14 -0.878667 1 Li s - 104 -0.506631 6 Li py 103 0.466743 6 Li px - 15 -0.457691 1 Li px 105 0.456783 6 Li pz - 17 -0.452546 1 Li pz 16 -0.446723 1 Li py + 73 2.004219 5 Li s 131 2.006363 7 Li s + 102 -1.181348 6 Li s 14 -1.076993 1 Li s + 104 -0.527693 6 Li py 16 -0.477435 1 Li py + 15 -0.469421 1 Li px 17 -0.464699 1 Li pz + 103 0.464210 6 Li px 105 0.454112 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.468328D-02 - MO Center= -4.7D-02, 2.9D-01, 1.9D-02, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.470728D-02 + MO Center= -1.5D-03, -6.5D-02, -2.1D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.916792 7 Li pz 76 -0.905110 5 Li pz - 132 0.905546 7 Li px 74 0.882431 5 Li px - 131 0.778151 7 Li s 127 0.676606 7 Li s - 69 -0.666404 5 Li s 73 -0.651002 5 Li s - 15 -0.625311 1 Li px 17 0.622066 1 Li pz + 76 -0.813242 5 Li pz 134 -0.802670 7 Li pz + 74 0.798218 5 Li px 132 0.797200 7 Li px + 17 0.708955 1 Li pz 105 0.692570 6 Li pz + 15 -0.689027 1 Li px 103 -0.678120 6 Li px + 69 -0.636713 5 Li s 127 0.633319 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.435247D-02 - MO Center= -2.0D-01, -3.9D+00, -2.8D-01, r^2= 5.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.421811D-02 + MO Center= -1.8D-01, -3.7D+00, -1.8D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.171017 1 Li s 73 -7.634707 5 Li s - 131 -7.588451 7 Li s 102 7.027916 6 Li s - 16 2.187314 1 Li py 104 1.939128 6 Li py - 74 1.078891 5 Li px 75 1.080830 5 Li py - 134 1.080842 7 Li pz 133 1.064115 7 Li py + 14 7.983147 1 Li s 73 -7.587747 5 Li s + 131 -7.599670 7 Li s 102 7.206238 6 Li s + 16 2.131204 1 Li py 104 1.979345 6 Li py + 134 1.090586 7 Li pz 75 1.080003 5 Li py + 133 1.071084 7 Li py 74 1.063738 5 Li px - Vector 21 Occ=0.000000D+00 E=-4.336403D-02 - MO Center= 5.1D-02, -3.3D+00, 3.6D-02, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-4.310724D-02 + MO Center= 1.1D-02, -3.3D+00, -8.5D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.598991 6 Li s 14 9.809366 1 Li s - 104 -2.402926 6 Li py 43 -2.271632 3 H s - 150 2.262970 8 H s 16 2.071732 1 Li py - 10 1.422349 1 Li s 98 -1.413305 6 Li s - 15 1.315756 1 Li px 17 1.298068 1 Li pz + 102 -10.320716 6 Li s 14 9.797063 1 Li s + 104 -2.365016 6 Li py 43 -2.295279 3 H s + 150 2.291187 8 H s 16 2.111021 1 Li py + 10 1.446083 1 Li s 98 -1.442226 6 Li s + 15 1.289883 1 Li px 17 1.286247 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.244287D-02 - MO Center= 1.7D-02, 1.6D+00, 2.7D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.225428D-02 + MO Center= 3.3D-02, 1.9D+00, 4.0D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.141846 5 Li s 131 -11.137519 7 Li s - 75 -2.446042 5 Li py 133 2.430917 7 Li py - 17 1.496888 1 Li pz 105 1.478607 6 Li pz - 15 -1.464722 1 Li px 103 -1.447253 6 Li px - 134 1.417518 7 Li pz 74 -1.379673 5 Li px + 73 11.244499 5 Li s 131 -11.234069 7 Li s + 75 -2.450680 5 Li py 133 2.434605 7 Li py + 134 1.488383 7 Li pz 74 -1.459358 5 Li px + 17 1.446369 1 Li pz 15 -1.433245 1 Li px + 105 1.439812 6 Li pz 103 -1.423738 6 Li px - Vector 23 Occ=0.000000D+00 E=-3.999643D-02 - MO Center= 7.7D-03, 1.9D+00, 1.4D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.975880D-02 + MO Center= 2.2D-02, 1.9D+00, 3.5D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.108297 1 Li s 73 -6.091877 5 Li s - 131 -6.073661 7 Li s 102 5.982605 6 Li s - 75 1.828277 5 Li py 133 1.813933 7 Li py - 134 1.176095 7 Li pz 74 1.151333 5 Li px - 76 -1.120231 5 Li pz 15 1.111857 1 Li px + 14 6.159674 1 Li s 73 -6.163478 5 Li s + 131 -6.167441 7 Li s 102 6.106661 6 Li s + 75 1.832602 5 Li py 133 1.822348 7 Li py + 134 1.199235 7 Li pz 74 1.172548 5 Li px + 76 -1.128060 5 Li pz 132 -1.120297 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.897511D-02 - MO Center= 8.0D-03, 3.7D-01, 1.0D-02, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.875366D-02 + MO Center= 4.1D-03, 3.3D-01, 6.7D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.933571 7 Li px 74 0.926182 5 Li px - 76 0.917565 5 Li pz 134 -0.910536 7 Li pz - 105 -0.479391 6 Li pz 103 0.471675 6 Li px - 17 0.462803 1 Li pz 15 -0.453420 1 Li px + 132 -0.907146 7 Li px 74 0.897532 5 Li px + 76 0.893351 5 Li pz 134 -0.883987 7 Li pz + 105 -0.506491 6 Li pz 17 0.495481 1 Li pz + 103 0.497609 6 Li px 15 -0.490565 1 Li px + 66 -0.106185 5 Li px 124 0.105689 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.782799D-02 - MO Center= 1.8D-02, -7.8D-01, 1.4D-02, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.771305D-02 + MO Center= 9.4D-05, -7.6D-01, -2.8D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.643975 6 Li pz 103 -2.595968 6 Li px - 17 -2.573595 1 Li pz 15 2.537883 1 Li px - 132 -1.802141 7 Li px 74 1.775360 5 Li px - 76 1.769300 5 Li pz 134 -1.746700 7 Li pz - 101 0.768592 6 Li pz 13 -0.757382 1 Li pz + 105 2.614792 6 Li pz 17 -2.582727 1 Li pz + 103 -2.571899 6 Li px 15 2.542186 1 Li px + 74 1.762651 5 Li px 132 -1.771034 7 Li px + 76 1.745124 5 Li pz 134 -1.735116 7 Li pz + 101 0.779545 6 Li pz 13 -0.772448 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.526061D-02 - MO Center= 3.5D-02, -2.7D-01, 3.0D-02, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-3.512299D-02 + MO Center= 1.6D-02, -2.5D-01, 1.5D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.546965 6 Li s 14 17.428547 1 Li s - 103 4.215183 6 Li px 105 4.151284 6 Li pz - 15 4.120836 1 Li px 17 4.049459 1 Li pz - 16 -2.064400 1 Li py 104 1.782889 6 Li py - 74 -1.287417 5 Li px 132 -1.271815 7 Li px + 14 17.498664 1 Li s 102 -17.533724 6 Li s + 103 4.193508 6 Li px 105 4.136229 6 Li pz + 15 4.115180 1 Li px 17 4.038642 1 Li pz + 16 -2.124795 1 Li py 104 1.823731 6 Li py + 74 -1.284613 5 Li px 132 -1.283830 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.304731D-02 - MO Center= -1.2D-03, 1.5D+00, 4.1D-02, r^2= 6.8D+01 + Vector 27 Occ=0.000000D+00 E=-3.289980D-02 + MO Center= 2.7D-02, 1.6D+00, 1.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.741237 1 Li s 73 -8.270221 5 Li s - 131 -8.157984 7 Li s 102 7.634188 6 Li s - 75 2.267781 5 Li py 133 2.269755 7 Li py - 10 -1.008181 1 Li s 33 0.950295 2 H s - 53 0.954583 4 H s 16 0.906413 1 Li py + 14 8.205109 1 Li s 131 -7.839995 7 Li s + 73 -7.793150 5 Li s 102 7.405179 6 Li s + 75 2.189199 5 Li py 133 2.184133 7 Li py + 10 -1.129139 1 Li s 33 1.039237 2 H s + 53 1.036804 4 H s 98 -1.030641 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.192274D-02 - MO Center= -3.5D-02, -1.4D+00, -3.6D-02, r^2= 3.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.176943D-02 + MO Center= -3.0D-02, -1.4D+00, -4.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.297279 6 Li s 14 -9.552725 1 Li s - 150 5.095301 8 H s 43 -5.032279 3 H s - 104 3.432184 6 Li py 16 -2.955846 1 Li py - 10 2.458326 1 Li s 98 -2.256347 6 Li s - 73 -1.512513 5 Li s 131 -1.252959 7 Li s + 102 11.586730 6 Li s 14 -9.487730 1 Li s + 150 5.126393 8 H s 43 -5.081798 3 H s + 104 3.261445 6 Li py 16 -2.876788 1 Li py + 10 2.515977 1 Li s 98 -2.347340 6 Li s + 131 -1.662264 7 Li s 15 -1.032832 1 Li px - Vector 29 Occ=0.000000D+00 E=-3.180796D-02 - MO Center= 6.4D-03, -1.8D-01, -2.9D-02, r^2= 7.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.172415D-02 + MO Center= -2.3D-02, -2.6D-01, 9.7D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.397181 5 Li s 131 -19.351304 7 Li s - 76 3.888820 5 Li pz 134 3.871919 7 Li pz - 74 -3.836021 5 Li px 132 -3.827933 7 Li px - 33 0.930638 2 H s 53 -0.921580 4 H s - 133 -0.593742 7 Li py 75 0.551984 5 Li py + 73 20.001222 5 Li s 131 -19.828572 7 Li s + 76 3.949924 5 Li pz 134 3.916777 7 Li pz + 74 -3.826855 5 Li px 132 -3.821325 7 Li px + 33 0.898214 2 H s 53 -0.896029 4 H s + 17 0.683104 1 Li pz 105 0.681499 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.138432D-02 - MO Center= 5.6D-02, 3.3D-01, 5.4D-02, r^2= 5.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.144074D-02 + MO Center= 4.9D-02, 2.8D-01, 4.7D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -14.063203 5 Li s 131 -14.108740 7 Li s - 14 13.851940 1 Li s 102 13.402767 6 Li s - 75 2.758447 5 Li py 133 2.733673 7 Li py - 98 2.333787 6 Li s 10 2.137521 1 Li s - 134 2.027642 7 Li pz 74 1.970294 5 Li px + 131 -15.570875 7 Li s 73 -15.464752 5 Li s + 14 15.370318 1 Li s 102 14.791465 6 Li s + 75 3.010440 5 Li py 133 2.987659 7 Li py + 98 2.320174 6 Li s 10 2.153743 1 Li s + 16 2.127336 1 Li py 134 2.137753 7 Li pz - Vector 31 Occ=0.000000D+00 E=-2.738836D-02 - MO Center= 5.0D-02, 2.4D+00, 6.2D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.708963D-02 + MO Center= 4.2D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 74.986473 1 Li s 102 -74.813366 6 Li s - 15 8.832861 1 Li px 17 8.721904 1 Li pz - 103 8.638858 6 Li px 105 8.473475 6 Li pz - 104 -5.574038 6 Li py 16 5.040831 1 Li py - 74 3.241476 5 Li px 132 3.237654 7 Li px + 14 76.137106 1 Li s 102 -76.122304 6 Li s + 15 8.957137 1 Li px 17 8.838416 1 Li pz + 103 8.769237 6 Li px 105 8.600441 6 Li pz + 104 -5.674642 6 Li py 16 5.041539 1 Li py + 74 3.235043 5 Li px 132 3.241623 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.338351D-02 - MO Center= -4.2D-02, -2.3D+00, -5.6D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.366346D-02 + MO Center= -4.4D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.269609 6 Li s 73 -36.959117 5 Li s - 131 -36.816939 7 Li s 14 36.454447 1 Li s - 104 7.066088 6 Li py 16 6.802781 1 Li py - 75 5.671436 5 Li py 133 5.610588 7 Li py - 134 3.456530 7 Li pz 15 3.377593 1 Li px + 102 38.367506 6 Li s 14 37.358425 1 Li s + 73 -37.377089 5 Li s 131 -37.357181 7 Li s + 104 7.162063 6 Li py 16 6.899121 1 Li py + 75 5.723230 5 Li py 133 5.683434 7 Li py + 134 3.530505 7 Li pz 15 3.509493 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.196491D-02 - MO Center= -6.7D-02, -2.0D+00, -7.6D-02, r^2= 6.6D+01 + Vector 33 Occ=0.000000D+00 E=-2.198796D-02 + MO Center= -5.2D-02, -1.9D+00, -6.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.317584 5 Li s 131 -26.352462 7 Li s - 75 -6.088851 5 Li py 133 6.080457 7 Li py - 17 4.350769 1 Li pz 15 -4.280456 1 Li px - 105 4.243177 6 Li pz 103 -4.182999 6 Li px - 69 2.786623 5 Li s 127 -2.786987 7 Li s + 73 27.928384 5 Li s 131 -27.982247 7 Li s + 75 -6.295192 5 Li py 133 6.288433 7 Li py + 17 4.449051 1 Li pz 15 -4.369329 1 Li px + 105 4.376419 6 Li pz 103 -4.306796 6 Li px + 69 2.781489 5 Li s 127 -2.782710 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.712210D-02 - MO Center= 8.7D-03, -3.8D-01, 6.7D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.681084D-02 + MO Center= 1.6D-03, -3.6D-01, 1.8D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.141129 6 Li pz 103 -5.044673 6 Li px - 17 -4.945969 1 Li pz 15 4.888039 1 Li px - 132 -3.767744 7 Li px 76 3.702697 5 Li pz - 74 3.609761 5 Li px 134 -3.546593 7 Li pz - 13 0.997632 1 Li pz 101 -1.000400 6 Li pz + 105 5.136608 6 Li pz 103 -5.056795 6 Li px + 17 -5.029369 1 Li pz 15 4.947830 1 Li px + 132 -3.720092 7 Li px 74 3.644257 5 Li px + 76 3.661103 5 Li pz 134 -3.584570 7 Li pz + 101 -1.004246 6 Li pz 13 0.997055 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.477374D-02 - MO Center= -1.3D-02, -1.0D+00, -1.9D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.453184D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.855895 1 Li s 102 -21.475200 6 Li s - 103 5.700460 6 Li px 105 5.620742 6 Li pz - 15 5.533620 1 Li px 17 5.423792 1 Li pz - 16 -5.255477 1 Li py 104 4.934145 6 Li py - 132 -2.299350 7 Li px 76 -2.283335 5 Li pz + 14 22.924119 1 Li s 102 -22.718369 6 Li s + 103 5.848630 6 Li px 105 5.783832 6 Li pz + 15 5.678264 1 Li px 17 5.564389 1 Li pz + 16 -5.295333 1 Li py 104 4.901294 6 Li py + 132 -2.301713 7 Li px 74 -2.273148 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.299008D-02 - MO Center= 3.3D-02, 1.3D+00, 3.5D-02, r^2= 7.7D+01 + Vector 36 Occ=0.000000D+00 E=-1.350980D-02 + MO Center= 2.0D-02, 9.3D-01, 2.0D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 47.095049 5 Li s 131 -46.988517 7 Li s - 134 7.604271 7 Li pz 74 -7.474881 5 Li px - 76 7.357167 5 Li pz 132 -7.254367 7 Li px - 75 -5.139643 5 Li py 133 5.048104 7 Li py - 17 2.564201 1 Li pz 105 2.534854 6 Li pz + 73 44.213251 5 Li s 131 -44.215053 7 Li s + 134 7.364383 7 Li pz 74 -7.225340 5 Li px + 76 7.156609 5 Li pz 132 -7.058634 7 Li px + 75 -4.519680 5 Li py 133 4.445719 7 Li py + 69 2.371910 5 Li s 127 -2.377430 7 Li s - Vector 37 Occ=0.000000D+00 E=-1.173690D-02 - MO Center= 1.8D-02, 1.2D+00, 3.5D-02, r^2= 4.1D+01 + Vector 37 Occ=0.000000D+00 E=-1.151949D-02 + MO Center= 3.3D-02, 1.6D+00, 3.5D-02, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.498713 5 Li s 131 -13.380318 7 Li s - 69 -7.393966 5 Li s 127 7.409089 7 Li s - 33 -3.780534 2 H s 53 3.753160 4 H s - 75 -3.665731 5 Li py 133 3.639239 7 Li py - 71 2.609737 5 Li py 129 -2.598662 7 Li py + 73 17.692375 5 Li s 131 -17.558615 7 Li s + 69 -7.262452 5 Li s 127 7.258883 7 Li s + 75 -4.118166 5 Li py 133 4.078633 7 Li py + 33 -3.909504 2 H s 53 3.900484 4 H s + 71 2.585995 5 Li py 129 -2.570653 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.029238D-02 - MO Center= -6.8D-02, -1.9D+00, -8.0D-02, r^2= 5.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.059282D-02 + MO Center= -4.9D-02, -1.7D+00, -6.0D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.348297 1 Li s 131 -28.679163 7 Li s - 73 -28.417853 5 Li s 102 27.753758 6 Li s - 104 5.595930 6 Li py 16 5.419322 1 Li py - 53 4.114987 4 H s 33 4.092736 2 H s - 75 4.073527 5 Li py 133 4.085609 7 Li py + 14 31.035570 1 Li s 73 -30.300349 5 Li s + 131 -30.306970 7 Li s 102 29.605162 6 Li s + 104 5.878963 6 Li py 16 5.696260 1 Li py + 75 4.427333 5 Li py 133 4.401112 7 Li py + 33 4.190181 2 H s 53 4.202379 4 H s - Vector 39 Occ=0.000000D+00 E=-8.891466D-03 - MO Center= 6.2D-02, 2.7D+00, 7.4D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.858027D-03 + MO Center= 4.8D-02, 2.6D+00, 7.2D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.051442 1 Li s 73 -21.700643 5 Li s - 131 -21.709744 7 Li s 102 20.585655 6 Li s - 69 5.187946 5 Li s 127 5.169274 7 Li s - 98 -4.213529 6 Li s 75 4.066879 5 Li py - 133 4.034159 7 Li py 10 -3.943979 1 Li s + 14 18.149217 1 Li s 73 -17.371192 5 Li s + 131 -17.443891 7 Li s 102 16.885890 6 Li s + 69 5.363201 5 Li s 127 5.375524 7 Li s + 98 -3.725091 6 Li s 10 -3.600421 1 Li s + 75 3.431486 5 Li py 133 3.414877 7 Li py - Vector 40 Occ=0.000000D+00 E= 1.446401D-04 - MO Center= 2.8D-02, -7.1D-01, 2.3D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 4.438551D-04 + MO Center= 6.0D-03, -7.0D-01, 2.5D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.878725 1 Li s 102 -102.184891 6 Li s - 15 12.751985 1 Li px 17 12.583739 1 Li pz - 103 12.476366 6 Li px 105 12.231033 6 Li pz - 10 10.144871 1 Li s 98 -9.455503 6 Li s - 104 -8.241603 6 Li py 16 7.252290 1 Li py + 14 103.438327 1 Li s 102 -103.690779 6 Li s + 15 12.867845 1 Li px 17 12.700841 1 Li pz + 103 12.600610 6 Li px 105 12.359389 6 Li pz + 10 10.276984 1 Li s 98 -9.943042 6 Li s + 104 -8.334382 6 Li py 16 7.313716 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.098318D-03 - MO Center= -7.2D-02, -1.7D+00, -7.9D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.422057D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.285885 6 Li s 73 -13.639026 5 Li s - 131 -13.659898 7 Li s 14 9.237237 1 Li s - 98 7.064843 6 Li s 69 -6.508790 5 Li s - 127 -6.505088 7 Li s 10 6.054819 1 Li s - 100 3.520314 6 Li py 12 3.341769 1 Li py + 102 15.692051 6 Li s 73 -13.479464 5 Li s + 131 -13.477543 7 Li s 14 11.494792 1 Li s + 98 6.634867 6 Li s 69 -6.434979 5 Li s + 127 -6.434468 7 Li s 10 6.139450 1 Li s + 100 3.443088 6 Li py 12 3.332362 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.122420D-02 - MO Center= 3.4D-03, 1.1D-01, 4.5D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.142067D-02 + MO Center= 2.9D-03, 9.6D-02, 3.4D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.928764 7 Li px 72 0.915984 5 Li pz - 70 0.894237 5 Li px 130 -0.881905 7 Li pz - 132 0.707860 7 Li px 76 -0.697392 5 Li pz - 74 -0.693197 5 Li px 134 0.680410 7 Li pz - 13 0.658089 1 Li pz 101 -0.657548 6 Li pz + 128 -0.915679 7 Li px 72 0.900593 5 Li pz + 70 0.895042 5 Li px 130 -0.879549 7 Li pz + 132 0.698129 7 Li px 74 -0.684608 5 Li px + 76 -0.686953 5 Li pz 134 0.674190 7 Li pz + 13 0.668181 1 Li pz 101 -0.668396 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.287291D-02 - MO Center= 1.7D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.302426D-02 + MO Center= 2.1D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.821643 5 Li s 131 -21.783678 7 Li s - 127 4.294263 7 Li s 69 -4.269420 5 Li s - 76 3.891861 5 Li pz 134 3.904218 7 Li pz - 74 -3.853161 5 Li px 132 -3.840706 7 Li px - 33 -3.149408 2 H s 53 3.143886 4 H s + 73 21.222963 5 Li s 131 -21.214838 7 Li s + 69 -4.403728 5 Li s 127 4.406454 7 Li s + 76 3.815928 5 Li pz 134 3.828617 7 Li pz + 74 -3.776568 5 Li px 132 -3.765533 7 Li px + 33 -3.208188 2 H s 53 3.208935 4 H s - Vector 44 Occ=0.000000D+00 E= 2.399167D-02 - MO Center= -1.2D-02, -9.0D-01, -1.6D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.401054D-02 + MO Center= -1.5D-02, -9.2D-01, -1.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.315692 1 Li s 102 -55.258522 6 Li s - 10 15.222612 1 Li s 98 -15.248907 6 Li s - 15 5.885744 1 Li px 17 5.813593 1 Li pz - 103 5.741470 6 Li px 105 5.628568 6 Li pz - 11 5.014114 1 Li px 13 4.946159 1 Li pz + 14 55.784857 1 Li s 102 -55.706694 6 Li s + 10 15.421575 1 Li s 98 -15.423280 6 Li s + 15 5.918066 1 Li px 17 5.847437 1 Li pz + 103 5.771775 6 Li px 105 5.661343 6 Li pz + 11 5.053665 1 Li px 13 4.986123 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.666458D-02 - MO Center= 1.2D-02, 3.4D-01, 1.1D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.656869D-02 + MO Center= 7.9D-03, 3.3D-01, 8.1D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.567410 6 Li s 14 23.803379 1 Li s - 73 -23.822630 5 Li s 131 -23.868888 7 Li s - 69 -9.562945 5 Li s 127 -9.548861 7 Li s - 98 5.722473 6 Li s 10 5.622680 1 Li s - 104 4.280745 6 Li py 16 4.089250 1 Li py + 102 23.796020 6 Li s 14 23.507072 1 Li s + 73 -23.292541 5 Li s 131 -23.297947 7 Li s + 69 -9.544362 5 Li s 127 -9.539773 7 Li s + 98 5.690996 6 Li s 10 5.630461 1 Li s + 104 4.178998 6 Li py 16 4.033442 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.814688D-02 - MO Center= -1.5D-03, 3.7D-01, 2.1D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.807746D-02 + MO Center= 1.2D-02, 4.1D-01, 4.7D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.734392 5 Li s 127 4.715611 7 Li s - 102 -3.911496 6 Li s 14 -3.359390 1 Li s - 73 2.887767 5 Li s 43 2.711100 3 H s - 131 2.693711 7 Li s 98 -2.677691 6 Li s - 150 2.604476 8 H s 71 -2.465541 5 Li py + 69 4.501635 5 Li s 127 4.507420 7 Li s + 102 -3.059164 6 Li s 14 -2.853524 1 Li s + 43 2.807079 3 H s 98 -2.713427 6 Li s + 150 2.719879 8 H s 10 -2.558475 1 Li s + 71 -2.433075 5 Li py 129 -2.438436 7 Li py - Vector 47 Occ=0.000000D+00 E= 3.956499D-02 - MO Center= 1.8D-02, 3.6D-01, 7.3D-04, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.935548D-02 + MO Center= 2.3D-03, 3.5D-01, 1.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.898175 5 Li s 131 -27.898125 7 Li s - 33 -5.056189 2 H s 53 5.063667 4 H s - 75 -4.041303 5 Li py 133 4.004796 7 Li py - 69 3.811176 5 Li s 127 -3.827959 7 Li s - 134 3.180216 7 Li pz 74 -3.109241 5 Li px + 73 27.584651 5 Li s 131 -27.592571 7 Li s + 33 -5.146239 2 H s 53 5.145350 4 H s + 75 -4.000966 5 Li py 133 3.973566 7 Li py + 69 3.551028 5 Li s 127 -3.540060 7 Li s + 134 3.154743 7 Li pz 74 -3.086515 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.104898D-02 - MO Center= 2.6D-02, 5.9D-01, 2.7D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.106529D-02 + MO Center= 2.0D-02, 5.0D-01, 2.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.683976 6 Li s 69 8.626808 5 Li s - 127 8.626648 7 Li s 14 -7.729544 1 Li s - 131 7.026695 7 Li s 73 6.957260 5 Li s - 43 -3.955885 3 H s 150 -3.946027 8 H s - 104 -1.984350 6 Li py 53 -1.828221 4 H s + 102 9.029464 6 Li s 69 -8.717970 5 Li s + 127 -8.718949 7 Li s 14 8.471781 1 Li s + 73 -7.509714 5 Li s 131 -7.500239 7 Li s + 43 3.853852 3 H s 150 3.839607 8 H s + 104 2.076426 6 Li py 33 2.031653 2 H s - Vector 49 Occ=0.000000D+00 E= 5.002329D-02 - MO Center= -2.4D-02, -1.4D-01, -2.4D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.033142D-02 + MO Center= -1.9D-02, -1.2D-01, -1.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 16.306797 1 Li s 14 -16.334715 1 Li s - 98 -16.346668 6 Li s 102 15.517144 6 Li s - 43 -4.648214 3 H s 150 4.602170 8 H s - 100 -4.186430 6 Li py 12 3.926872 1 Li py - 16 -3.198684 1 Li py 104 3.115117 6 Li py + 14 -17.008424 1 Li s 10 16.838045 1 Li s + 98 -16.804617 6 Li s 102 16.432742 6 Li s + 43 -4.551634 3 H s 150 4.507079 8 H s + 100 -4.198013 6 Li py 12 3.955351 1 Li py + 16 -3.199011 1 Li py 104 3.175408 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.003761D-02 - MO Center= -1.5D-01, -4.8D-01, -1.5D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.028062D-02 + MO Center= -9.6D-02, -4.6D-01, -1.0D-01, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.571215 1 Li pz 15 -2.527381 1 Li px - 13 -2.443230 1 Li pz 11 2.399645 1 Li px - 105 -2.343858 6 Li pz 103 2.311788 6 Li px - 101 2.133877 6 Li pz 99 -2.109082 6 Li px - 74 -1.831625 5 Li px 134 1.804003 7 Li pz + 17 2.545185 1 Li pz 15 -2.511707 1 Li px + 105 -2.408736 6 Li pz 13 -2.394354 1 Li pz + 11 2.361067 1 Li px 103 2.364425 6 Li px + 101 2.206727 6 Li pz 99 -2.166129 6 Li px + 74 -1.817253 5 Li px 134 1.787906 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.216701D-02 - MO Center= 1.1D-01, -1.7D+00, 9.4D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.206180D-02 + MO Center= 5.5D-02, -1.8D+00, 4.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.197978 5 Li s 131 -13.187797 7 Li s - 69 -7.911944 5 Li s 127 7.901257 7 Li s - 33 4.245571 2 H s 53 -4.241796 4 H s - 101 -2.548783 6 Li pz 99 2.475040 6 Li px - 75 -2.420165 5 Li py 133 2.408084 7 Li py + 73 12.320605 5 Li s 131 -12.315104 7 Li s + 69 -7.730145 5 Li s 127 7.726379 7 Li s + 33 4.302277 2 H s 53 -4.303208 4 H s + 101 -2.507987 6 Li pz 99 2.477114 6 Li px + 75 -2.349600 5 Li py 133 2.340480 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.244433D-02 - MO Center= 3.2D-03, -1.3D+00, -7.2D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.248759D-02 + MO Center= -7.2D-03, -1.3D+00, -1.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.262160 6 Li s 14 31.255929 1 Li s - 98 15.395693 6 Li s 10 -14.958963 1 Li s - 150 5.245305 8 H s 43 -5.107803 3 H s - 103 4.235730 6 Li px 15 4.171039 1 Li px - 105 4.144858 6 Li pz 17 4.079002 1 Li pz + 102 -32.425119 6 Li s 14 31.626827 1 Li s + 98 15.216439 6 Li s 10 -14.868136 1 Li s + 150 5.291209 8 H s 43 -5.178982 3 H s + 103 4.264645 6 Li px 15 4.209748 1 Li px + 105 4.194899 6 Li pz 17 4.156732 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.879576D-02 - MO Center= -2.3D-02, -1.1D+00, -2.9D-02, r^2= 2.0D+01 + Vector 53 Occ=0.000000D+00 E= 6.865612D-02 + MO Center= -2.3D-02, -1.1D+00, -2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.551088 6 Li s 73 -10.552834 5 Li s - 131 -10.544963 7 Li s 14 9.871019 1 Li s - 69 8.068203 5 Li s 127 8.067182 7 Li s - 33 -7.559763 2 H s 53 -7.563363 4 H s - 98 -4.275622 6 Li s 10 -3.808482 1 Li s + 102 8.675968 6 Li s 33 -8.182026 2 H s + 53 -8.185846 4 H s 73 -8.081884 5 Li s + 131 -8.070873 7 Li s 14 7.786723 1 Li s + 69 6.123071 5 Li s 127 6.123025 7 Li s + 98 -2.292390 6 Li s 10 -2.108573 1 Li s - Vector 54 Occ=0.000000D+00 E= 7.025183D-02 - MO Center= -1.0D-02, -4.9D-01, -1.2D-02, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 6.990066D-02 + MO Center= -7.5D-03, -4.7D-01, -9.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.835938 1 Li s 73 -21.421306 5 Li s - 131 -21.427015 7 Li s 102 19.152595 6 Li s - 10 -17.370540 1 Li s 69 17.214617 5 Li s - 127 17.207390 7 Li s 98 -16.728187 6 Li s - 150 -6.696691 8 H s 43 -6.548472 3 H s + 14 23.824396 1 Li s 73 -22.162817 5 Li s + 131 -22.168252 7 Li s 102 20.668630 6 Li s + 69 17.967577 5 Li s 127 17.969473 7 Li s + 10 -17.563901 1 Li s 98 -17.100691 6 Li s + 43 -6.740741 3 H s 150 -6.690947 8 H s - Vector 55 Occ=0.000000D+00 E= 7.211237D-02 - MO Center= -7.1D-03, 3.1D-01, -6.2D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.209556D-02 + MO Center= -5.9D-03, 3.3D-01, -4.0D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -28.986205 6 Li s 14 27.095794 1 Li s - 43 7.272287 3 H s 150 -6.385429 8 H s - 103 4.544846 6 Li px 105 4.463595 6 Li pz - 15 4.388693 1 Li px 17 4.314619 1 Li pz - 98 4.306541 6 Li s 10 -2.074252 1 Li s + 102 -29.365962 6 Li s 14 28.019184 1 Li s + 43 7.146691 3 H s 150 -6.546900 8 H s + 103 4.582856 6 Li px 105 4.513243 6 Li pz + 15 4.477741 1 Li px 17 4.408116 1 Li pz + 98 4.000005 6 Li s 10 -2.488023 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.366400D-02 - MO Center= -4.9D-03, -4.4D-01, -8.4D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.310431D-02 + MO Center= -7.9D-03, -4.0D-01, -1.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.302666 5 Li s 131 -16.303386 7 Li s - 134 2.879493 7 Li pz 74 -2.834222 5 Li px - 76 2.831192 5 Li pz 132 -2.793600 7 Li px - 33 1.601393 2 H s 53 -1.607102 4 H s - 97 -1.430839 6 Li pz 9 -1.415232 1 Li pz + 73 16.154005 5 Li s 131 -16.147423 7 Li s + 134 2.842566 7 Li pz 74 -2.791494 5 Li px + 76 2.805211 5 Li pz 132 -2.761413 7 Li px + 33 1.778078 2 H s 53 -1.785992 4 H s + 9 -1.428904 1 Li pz 97 -1.431233 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.476845D-02 - MO Center= 5.8D-03, 8.4D-01, 1.2D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.564418D-02 + MO Center= 9.6D-03, 8.6D-01, 1.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.598524 5 Li s 131 -15.585847 7 Li s - 69 -7.417328 5 Li s 127 7.420270 7 Li s - 33 -5.715999 2 H s 53 5.705616 4 H s - 71 2.702483 5 Li py 129 -2.688502 7 Li py - 75 -2.461309 5 Li py 133 2.436893 7 Li py + 73 15.049325 5 Li s 131 -15.047187 7 Li s + 69 -7.485385 5 Li s 127 7.497551 7 Li s + 33 -5.689303 2 H s 53 5.689618 4 H s + 71 2.741568 5 Li py 129 -2.729328 7 Li py + 75 -2.421775 5 Li py 133 2.399952 7 Li py - Vector 58 Occ=0.000000D+00 E= 9.987010D-02 - MO Center= 9.6D-03, -3.5D-01, 5.9D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.991887D-02 + MO Center= 6.3D-03, -3.0D-01, 4.1D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.561839 1 Li s 102 11.043707 6 Li s - 73 -10.906168 5 Li s 131 -10.926761 7 Li s - 69 -10.097104 5 Li s 127 -10.081732 7 Li s - 33 5.575770 2 H s 53 5.582941 4 H s - 43 4.363390 3 H s 150 4.229350 8 H s + 14 10.890528 1 Li s 102 10.549784 6 Li s + 73 -10.336520 5 Li s 131 -10.334933 7 Li s + 69 -10.023757 5 Li s 127 -10.019878 7 Li s + 33 5.702121 2 H s 53 5.703058 4 H s + 43 4.310515 3 H s 150 4.200658 8 H s - Vector 59 Occ=0.000000D+00 E= 1.101458D-01 - MO Center= -1.7D-02, -4.8D-01, -1.9D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.108471D-01 + MO Center= -1.5D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.356417 6 Li s 14 46.963775 1 Li s - 10 11.675713 1 Li s 98 -11.582003 6 Li s - 15 5.364361 1 Li px 17 5.297658 1 Li pz - 103 5.271527 6 Li px 105 5.164037 6 Li pz - 104 -4.278461 6 Li py 11 3.992042 1 Li px + 14 47.693787 1 Li s 102 -47.891792 6 Li s + 10 11.946848 1 Li s 98 -11.895600 6 Li s + 15 5.425014 1 Li px 17 5.358611 1 Li pz + 103 5.307791 6 Li px 105 5.202342 6 Li pz + 104 -4.297076 6 Li py 11 4.061455 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.237314D-01 - MO Center= 1.2D-03, -4.5D-02, 6.4D-05, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.232062D-01 + MO Center= -5.2D-04, -4.6D-02, -1.9D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.470844 6 Li s 69 -3.983540 5 Li s - 127 -3.976016 7 Li s 73 -3.884382 5 Li s - 131 -3.886331 7 Li s 98 3.623653 6 Li s - 14 3.513455 1 Li s 10 3.393846 1 Li s - 65 2.221623 5 Li s 96 -2.224033 6 Li py + 102 4.561682 6 Li s 73 -4.181978 5 Li s + 131 -4.179110 7 Li s 14 4.029956 1 Li s + 69 -3.977053 5 Li s 127 -3.979925 7 Li s + 98 3.319533 6 Li s 10 3.189583 1 Li s + 65 2.220775 5 Li s 96 -2.222245 6 Li py - Vector 61 Occ=0.000000D+00 E= 1.640188D-01 - MO Center= -3.2D-03, -5.2D-01, -5.5D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.644844D-01 + MO Center= -6.0D-03, -5.5D-01, -8.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.773888 6 Li s 73 -7.992760 5 Li s - 131 -7.993104 7 Li s 14 7.730214 1 Li s - 69 -5.533605 5 Li s 127 -5.530270 7 Li s - 98 4.514552 6 Li s 10 4.224829 1 Li s - 100 2.462183 6 Li py 12 2.337343 1 Li py + 102 8.671920 6 Li s 14 8.225943 1 Li s + 73 -8.174724 5 Li s 131 -8.180329 7 Li s + 69 -5.624017 5 Li s 127 -5.622728 7 Li s + 98 4.402750 6 Li s 10 4.249751 1 Li s + 100 2.472428 6 Li py 12 2.366174 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.705798D-01 - MO Center= 6.8D-03, 4.3D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.704592D-01 + MO Center= 7.9D-03, 4.4D-01, 9.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.799884 5 Li dxy 145 -0.792672 7 Li dyz - 142 -0.769528 7 Li dxy 87 0.751870 5 Li dyz - 88 0.441437 5 Li dzz 141 -0.438135 7 Li dxx - 83 -0.405544 5 Li dxx 146 0.402199 7 Li dzz - 116 0.286924 6 Li dyz 28 -0.279940 1 Li dyz + 84 0.797391 5 Li dxy 145 -0.788845 7 Li dyz + 142 -0.767485 7 Li dxy 87 0.750150 5 Li dyz + 88 0.443855 5 Li dzz 141 -0.440371 7 Li dxx + 83 -0.408456 5 Li dxx 146 0.404837 7 Li dzz + 116 0.284725 6 Li dyz 113 -0.279321 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.858774D-01 - MO Center= -2.2D-02, -7.2D-01, -2.5D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.865433D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.039882 1 Li s 102 -4.036948 6 Li s - 98 2.674648 6 Li s 10 -2.481048 1 Li s - 42 2.245072 3 H s 149 -2.232124 8 H s - 150 -1.780658 8 H s 43 1.751722 3 H s - 27 -0.828775 1 Li dyy 115 0.816876 6 Li dyy + 14 4.343736 1 Li s 102 -4.355251 6 Li s + 98 2.689523 6 Li s 10 -2.537161 1 Li s + 42 2.250387 3 H s 149 -2.236239 8 H s + 150 -1.771862 8 H s 43 1.756879 3 H s + 27 -0.836623 1 Li dyy 115 0.823634 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.951513D-01 - MO Center= -2.4D-02, -3.0D-01, -2.5D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.949550D-01 + MO Center= -8.8D-03, -3.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.643869 6 Li pz 95 0.633501 6 Li px - 28 -0.583102 1 Li dyz 9 0.579366 1 Li pz - 25 0.570681 1 Li dxy 7 -0.567180 1 Li px - 88 -0.538173 5 Li dzz 116 0.538242 6 Li dyz - 141 0.540150 7 Li dxx 113 -0.533569 6 Li dxy + 97 0.629750 6 Li pz 95 -0.619890 6 Li px + 9 -0.615319 1 Li pz 7 0.606316 1 Li px + 28 0.579545 1 Li dyz 25 -0.566783 1 Li dxy + 116 -0.542940 6 Li dyz 113 0.537930 6 Li dxy + 83 -0.522063 5 Li dxx 146 0.523084 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.959212D-01 - MO Center= 2.0D-02, 3.3D-01, 2.3D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.964156D-01 + MO Center= 6.9D-03, 3.2D-01, 8.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.471981 5 Li s 131 3.468506 7 Li s - 33 3.405572 2 H s 53 -3.403371 4 H s - 127 -1.067839 7 Li s 69 1.060818 5 Li s - 32 0.930253 2 H s 52 -0.931626 4 H s - 65 0.898661 5 Li s 123 -0.899041 7 Li s + 33 3.483218 2 H s 53 -3.487075 4 H s + 73 -3.493754 5 Li s 131 3.496646 7 Li s + 69 1.092996 5 Li s 127 -1.091674 7 Li s + 32 0.926229 2 H s 52 -0.926971 4 H s + 65 0.919653 5 Li s 123 -0.918832 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.242050D-01 - MO Center= -8.5D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.233579D-01 + MO Center= -8.3D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.049384 5 Li s 131 -7.048135 7 Li s - 33 -5.261562 2 H s 53 5.263800 4 H s - 69 -1.962736 5 Li s 127 1.966165 7 Li s - 32 -1.917672 2 H s 52 1.920475 4 H s - 65 -1.648741 5 Li s 123 1.647668 7 Li s + 73 7.130137 5 Li s 131 -7.135214 7 Li s + 33 -5.391212 2 H s 53 5.402683 4 H s + 69 -2.045934 5 Li s 127 2.051076 7 Li s + 52 1.962257 4 H s 32 -1.951358 2 H s + 65 -1.705824 5 Li s 123 1.703422 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.283011D-01 - MO Center= 1.3D-02, -4.2D-01, 1.1D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.298915D-01 + MO Center= 1.1D-02, -4.2D-01, 9.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.876161 6 Li s 10 6.726410 1 Li s - 32 -5.643068 2 H s 52 -5.643052 4 H s - 69 -5.256837 5 Li s 127 -5.256318 7 Li s - 33 -3.278841 2 H s 53 -3.273935 4 H s - 6 2.256863 1 Li s 42 2.242968 3 H s + 98 7.045293 6 Li s 10 6.992686 1 Li s + 32 -5.702962 2 H s 52 -5.701026 4 H s + 69 -5.524864 5 Li s 127 -5.518459 7 Li s + 33 -3.340675 2 H s 53 -3.337478 4 H s + 125 -2.421724 7 Li py 67 -2.405178 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.500943D-01 - MO Center= -4.1D-02, -2.4D-01, -4.1D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.493146D-01 + MO Center= -3.5D-02, -2.5D-01, -3.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.398091 1 Li s 73 -7.493816 5 Li s - 131 -7.486821 7 Li s 102 6.783641 6 Li s - 65 2.369608 5 Li s 123 2.365719 7 Li s - 96 -1.951104 6 Li py 8 -1.937223 1 Li py - 126 -1.919366 7 Li pz 69 -1.906967 5 Li s + 14 8.268366 1 Li s 73 -7.457055 5 Li s + 131 -7.456633 7 Li s 102 6.842149 6 Li s + 65 2.435967 5 Li s 123 2.436740 7 Li s + 126 -2.077100 7 Li pz 66 -2.037198 5 Li px + 96 -2.034447 6 Li py 8 -2.019598 1 Li py - Vector 69 Occ=0.000000D+00 E= 2.524103D-01 - MO Center= 2.0D-02, -8.9D-01, 1.6D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.519162D-01 + MO Center= 1.3D-02, -8.9D-01, 8.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.202791 6 Li s 14 29.546032 1 Li s - 94 7.293688 6 Li s 6 -7.144381 1 Li s - 95 -5.702090 6 Li px 7 -5.659785 1 Li px - 9 -5.577695 1 Li pz 97 -5.603002 6 Li pz - 15 3.241584 1 Li px 17 3.200442 1 Li pz + 102 -30.649895 6 Li s 14 30.203227 1 Li s + 94 7.501453 6 Li s 6 -7.391914 1 Li s + 7 -5.789702 1 Li px 95 -5.804083 6 Li px + 9 -5.704821 1 Li pz 97 -5.701155 6 Li pz + 15 3.296798 1 Li px 17 3.255296 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.570882D-01 - MO Center= -1.7D-03, 2.5D-01, -8.5D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.565349D-01 + MO Center= -1.2D-03, 2.5D-01, 6.1D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.153378 5 Li s 127 7.147554 7 Li s - 14 3.147036 1 Li s 10 -3.116369 1 Li s - 73 -3.056781 5 Li s 131 -3.052906 7 Li s - 65 3.020289 5 Li s 123 3.017731 7 Li s - 98 -2.902641 6 Li s 43 -2.807861 3 H s + 69 7.113606 5 Li s 127 7.115640 7 Li s + 65 3.006242 5 Li s 123 3.006041 7 Li s + 10 -2.984561 1 Li s 98 -2.832455 6 Li s + 43 -2.771090 3 H s 73 -2.766172 5 Li s + 131 -2.764212 7 Li s 150 -2.686249 8 H s - Vector 71 Occ=0.000000D+00 E= 2.671576D-01 - MO Center= -1.3D-02, -6.2D-01, -1.5D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.682374D-01 + MO Center= -1.9D-02, -6.2D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.037501 6 Li dxx 117 -1.038678 6 Li dzz - 24 1.000238 1 Li dxx 29 -0.998831 1 Li dzz - 128 0.607386 7 Li px 72 -0.599393 5 Li pz - 131 0.534721 7 Li s 73 -0.529759 5 Li s - 127 0.427596 7 Li s 69 -0.410713 5 Li s + 112 1.043847 6 Li dxx 117 -1.045032 6 Li dzz + 24 1.009148 1 Li dxx 29 -1.006822 1 Li dzz + 131 0.691438 7 Li s 73 -0.686916 5 Li s + 72 -0.643603 5 Li pz 128 0.646723 7 Li px + 69 -0.517734 5 Li s 127 0.512302 7 Li s - Vector 72 Occ=0.000000D+00 E= 2.701076D-01 - MO Center= 2.1D-02, 8.0D-01, 2.5D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.694369D-01 + MO Center= 2.3D-02, 7.9D-01, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.807362 5 Li s 131 -5.794277 7 Li s - 69 4.334997 5 Li s 127 -4.338394 7 Li s - 33 -2.431904 2 H s 53 2.434743 4 H s - 130 1.809163 7 Li pz 70 -1.780971 5 Li px - 72 1.720188 5 Li pz 128 -1.693942 7 Li px + 73 5.708001 5 Li s 131 -5.713719 7 Li s + 69 4.194053 5 Li s 127 -4.193994 7 Li s + 33 -2.502677 2 H s 53 2.502259 4 H s + 130 1.794861 7 Li pz 70 -1.766247 5 Li px + 72 1.680384 5 Li pz 128 -1.652803 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.915780D-01 - MO Center= -9.5D-02, 3.9D-01, -9.2D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.915847D-01 + MO Center= -7.1D-02, 5.3D-01, -6.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.106398 1 Li s 102 -7.256638 6 Li s - 73 -5.603236 5 Li s 131 -5.591485 7 Li s - 6 -3.964267 1 Li s 65 3.623797 5 Li s - 123 3.621740 7 Li s 8 -3.397636 1 Li py - 7 -3.318101 1 Li px 9 -3.282168 1 Li pz + 14 12.665593 1 Li s 73 -6.333265 5 Li s + 131 -6.329889 7 Li s 65 4.091600 5 Li s + 123 4.090331 7 Li s 8 -3.541560 1 Li py + 126 -3.375882 7 Li pz 66 -3.320450 5 Li px + 42 -3.212256 3 H s 96 -3.085014 6 Li py - Vector 74 Occ=0.000000D+00 E= 2.924041D-01 - MO Center= 8.2D-02, 3.9D-03, 8.1D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.926267D-01 + MO Center= 7.3D-02, -8.4D-02, 7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.179778 6 Li s 14 -17.352748 1 Li s - 94 -5.012102 6 Li s 98 -4.562490 6 Li s - 10 4.518406 1 Li s 95 4.218103 6 Li px - 97 4.138326 6 Li pz 73 -3.518746 5 Li s - 131 -3.520724 7 Li s 6 3.152165 1 Li s + 102 24.113046 6 Li s 14 -20.327637 1 Li s + 94 -4.991028 6 Li s 95 4.210024 6 Li px + 98 -4.161680 6 Li s 97 4.132185 6 Li pz + 10 3.945890 1 Li s 6 3.908508 1 Li s + 7 3.507311 1 Li px 9 3.451083 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.975832D-01 - MO Center= 2.8D-04, -1.5D-02, -1.5D-04, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.978238D-01 + MO Center= -8.9D-03, -1.0D-01, -9.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.779063 1 Li s 98 -6.753202 6 Li s - 14 -5.769018 1 Li s 102 5.197656 6 Li s - 149 3.458249 8 H s 42 -3.102295 3 H s - 11 1.390569 1 Li px 13 1.372309 1 Li pz - 99 1.375152 6 Li px 101 1.347913 6 Li pz + 14 8.749601 1 Li s 102 -8.451400 6 Li s + 10 -7.465154 1 Li s 98 7.464456 6 Li s + 149 -3.309066 8 H s 42 3.073828 3 H s + 6 -1.586440 1 Li s 7 -1.532213 1 Li px + 9 -1.512096 1 Li pz 95 -1.443617 6 Li px - Vector 76 Occ=0.000000D+00 E= 3.141980D-01 - MO Center= 2.0D-02, 8.1D-02, 2.0D-02, r^2= 9.6D+00 + Vector 76 Occ=0.000000D+00 E= 3.144615D-01 + MO Center= 1.7D-02, 1.1D-01, 1.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.213025 6 Li s 14 5.171399 1 Li s - 73 -5.133248 5 Li s 131 -5.114372 7 Li s - 69 4.554582 5 Li s 127 4.545619 7 Li s - 43 -3.597383 3 H s 150 -3.503459 8 H s - 10 -3.463061 1 Li s 98 -3.121172 6 Li s + 14 4.867429 1 Li s 102 4.862432 6 Li s + 73 -4.790293 5 Li s 131 -4.792603 7 Li s + 69 4.639195 5 Li s 127 4.642468 7 Li s + 43 -3.717736 3 H s 150 -3.610214 8 H s + 10 -3.562061 1 Li s 98 -3.191787 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.267268D-01 - MO Center= -5.5D-03, -5.2D-01, -6.3D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.274196D-01 + MO Center= -8.8D-03, -5.6D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.161557 5 Li s 131 -10.154347 7 Li s - 32 3.362080 2 H s 52 -3.362148 4 H s - 97 -3.080342 6 Li pz 95 3.035113 6 Li px - 9 -3.016898 1 Li pz 7 2.973807 1 Li px - 68 -2.167128 5 Li pz 126 -2.176534 7 Li pz + 73 9.659736 5 Li s 131 -9.655869 7 Li s + 32 3.381887 2 H s 52 -3.382261 4 H s + 97 -3.024056 6 Li pz 9 -2.998166 1 Li pz + 95 2.974528 6 Li px 7 2.949703 1 Li px + 126 -2.118225 7 Li pz 66 2.077662 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.392062D-01 - MO Center= 4.1D-03, 1.2D+00, 1.1D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.380562D-01 + MO Center= 1.3D-02, 1.2D+00, 1.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.355099 5 Li s 131 -9.349507 7 Li s - 32 -4.994737 2 H s 52 4.993313 4 H s - 67 4.165029 5 Li py 125 -4.153014 7 Li py - 65 -3.860974 5 Li s 123 3.861188 7 Li s - 69 -2.440526 5 Li s 127 2.440987 7 Li s + 73 9.351727 5 Li s 131 -9.361023 7 Li s + 32 -5.107009 2 H s 52 5.107932 4 H s + 67 4.243719 5 Li py 125 -4.235660 7 Li py + 65 -3.919814 5 Li s 123 3.920190 7 Li s + 69 -2.350874 5 Li s 127 2.349770 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.564607D-01 - MO Center= -1.3D-01, -5.1D-01, -1.0D-01, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.568834D-01 + MO Center= -6.6D-02, -5.8D-01, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.264502 7 Li s 73 7.036430 5 Li s - 69 -3.732484 5 Li s 127 3.696940 7 Li s - 65 -2.318530 5 Li s 123 2.327780 7 Li s - 68 -1.803136 5 Li pz 124 1.766732 7 Li px - 52 -1.665453 4 H s 126 -1.638646 7 Li pz + 73 7.314994 5 Li s 131 -7.236320 7 Li s + 69 -3.712955 5 Li s 127 3.722512 7 Li s + 65 -2.376906 5 Li s 123 2.375523 7 Li s + 32 1.836869 2 H s 52 -1.817594 4 H s + 68 -1.775887 5 Li pz 124 1.756783 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.573690D-01 - MO Center= 8.9D-03, -2.4D-01, -1.9D-02, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.581526D-01 + MO Center= -9.9D-03, -2.9D-01, -4.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.463062 1 Li s 73 -7.842776 5 Li s - 131 -7.646849 7 Li s 102 7.459263 6 Li s - 53 3.531361 4 H s 33 3.500985 2 H s - 98 -2.911502 6 Li s 32 -2.578078 2 H s - 52 -2.535944 4 H s 67 -2.253603 5 Li py + 14 8.921108 1 Li s 131 -8.177920 7 Li s + 73 -8.124370 5 Li s 102 7.848853 6 Li s + 33 3.524103 2 H s 53 3.514837 4 H s + 98 -2.791524 6 Li s 32 -2.624583 2 H s + 52 -2.637557 4 H s 67 -2.462526 5 Li py - Vector 81 Occ=0.000000D+00 E= 3.601276D-01 - MO Center= 9.4D-02, -5.7D-01, 1.0D-01, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.604126D-01 + MO Center= 5.1D-02, -6.0D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.307643 6 Li pz 99 1.288448 6 Li px - 73 1.219139 5 Li s 9 -1.144238 1 Li pz - 7 1.120720 1 Li px 105 1.125548 6 Li pz - 131 -1.122746 7 Li s 13 1.116854 1 Li pz - 11 -1.082731 1 Li px 103 -1.074407 6 Li px + 101 -1.272667 6 Li pz 99 1.253628 6 Li px + 13 1.168475 1 Li pz 11 -1.154355 1 Li px + 9 -1.070261 1 Li pz 7 1.052869 1 Li px + 105 1.052295 6 Li pz 103 -1.046244 6 Li px + 17 -0.930173 1 Li pz 15 0.915089 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.618722D-01 - MO Center= 3.6D-02, 6.5D-02, 2.2D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.625199D-01 + MO Center= 1.9D-02, 4.0D-02, 2.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.641871 6 Li s 14 -13.847636 1 Li s - 10 -4.437417 1 Li s 98 3.921961 6 Li s - 103 -2.291898 6 Li px 105 -2.235113 6 Li pz - 15 -2.108393 1 Li px 17 -2.076126 1 Li pz - 100 1.780353 6 Li py 12 -1.739760 1 Li py + 102 -16.129127 6 Li s 14 14.753866 1 Li s + 10 4.374667 1 Li s 98 -3.971373 6 Li s + 103 2.334319 6 Li px 105 2.300087 6 Li pz + 15 2.207138 1 Li px 17 2.170961 1 Li pz + 100 -1.785714 6 Li py 12 1.739022 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.677459D-01 - MO Center= -4.9D-03, 6.8D-01, -1.7D-03, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.691147D-01 + MO Center= 2.8D-03, 7.3D-01, 6.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.801558 1 Li s 73 -7.478980 5 Li s - 131 -7.489531 7 Li s 102 6.596871 6 Li s - 42 3.407670 3 H s 149 3.226091 8 H s - 67 -2.364884 5 Li py 125 -2.375073 7 Li py - 98 -2.274752 6 Li s 10 -1.632525 1 Li s + 14 8.100072 1 Li s 73 -7.058933 5 Li s + 131 -7.066103 7 Li s 102 6.422213 6 Li s + 42 3.190386 3 H s 149 3.087411 8 H s + 98 -2.250024 6 Li s 67 -2.142422 5 Li py + 125 -2.148659 7 Li py 10 -1.899507 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.869689D-01 - MO Center= -6.7D-03, -6.5D-01, -9.7D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.871336D-01 + MO Center= -9.1D-03, -6.4D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.979326 6 Li s 14 3.346959 1 Li s - 73 -3.276588 5 Li s 131 -3.283980 7 Li s - 33 -3.013721 2 H s 53 -3.011172 4 H s - 6 -2.474724 1 Li s 94 -2.419769 6 Li s - 10 -1.542627 1 Li s 86 1.388550 5 Li dyy + 102 3.836064 6 Li s 14 3.478368 1 Li s + 73 -3.275639 5 Li s 131 -3.273434 7 Li s + 33 -3.070042 2 H s 53 -3.073061 4 H s + 6 -2.439106 1 Li s 94 -2.388172 6 Li s + 10 -1.409125 1 Li s 86 1.393401 5 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.892038D-01 - MO Center= -3.1D-02, -7.2D-01, -3.4D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.891963D-01 + MO Center= -2.5D-02, -7.2D-01, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.252211 1 Li s 98 -8.280173 6 Li s - 8 3.300841 1 Li py 96 -3.190745 6 Li py - 149 -2.840203 8 H s 42 2.631004 3 H s - 11 2.428788 1 Li px 99 2.406081 6 Li px - 13 2.385781 1 Li pz 101 2.370837 6 Li pz + 10 8.435166 1 Li s 98 -8.464738 6 Li s + 8 3.376676 1 Li py 96 -3.275870 6 Li py + 149 -2.727575 8 H s 42 2.557766 3 H s + 11 2.456800 1 Li px 99 2.441471 6 Li px + 13 2.414000 1 Li pz 101 2.403736 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.963455D-01 - MO Center= 1.7D-03, 4.5D-01, 6.2D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.959780D-01 + MO Center= 6.3D-03, 4.7D-01, 9.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.817688 5 Li px 126 -1.789800 7 Li pz - 124 -1.729774 7 Li px 68 1.699117 5 Li pz - 116 1.365336 6 Li dyz 113 -1.340282 6 Li dxy - 28 -1.281290 1 Li dyz 97 1.278618 6 Li pz - 25 1.264423 1 Li dxy 95 -1.260453 6 Li px + 66 1.797420 5 Li px 126 -1.770192 7 Li pz + 124 -1.757775 7 Li px 68 1.728613 5 Li pz + 116 1.344178 6 Li dyz 113 -1.321599 6 Li dxy + 28 -1.310151 1 Li dyz 25 1.290433 1 Li dxy + 97 1.246973 6 Li pz 95 -1.225807 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.007244D-01 - MO Center= -6.6D-03, -2.3D-01, -8.0D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.010906D-01 + MO Center= -6.8D-03, -2.1D-01, -6.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.420439 2 H s 52 -6.415898 4 H s - 9 -2.347083 1 Li pz 7 2.307139 1 Li px - 97 -2.188881 6 Li pz 95 2.154783 6 Li px - 33 -1.968097 2 H s 53 1.966823 4 H s - 29 -1.209721 1 Li dzz 24 1.202676 1 Li dxx + 32 6.432370 2 H s 52 -6.438624 4 H s + 9 -2.284474 1 Li pz 7 2.249760 1 Li px + 97 -2.219462 6 Li pz 95 2.181775 6 Li px + 33 -1.903506 2 H s 53 1.899023 4 H s + 85 -1.194199 5 Li dxz 24 1.187144 1 Li dxx - Vector 88 Occ=0.000000D+00 E= 4.130882D-01 - MO Center= 2.2D-02, -6.1D-01, 1.6D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.125445D-01 + MO Center= 1.0D-02, -5.8D-01, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.754701 6 Li s 149 -3.534276 8 H s - 42 3.325603 3 H s 10 -3.097789 1 Li s - 14 -2.113139 1 Li s 150 1.986479 8 H s - 102 1.869101 6 Li s 43 -1.542683 3 H s - 27 1.225732 1 Li dyy 66 1.212219 5 Li px + 98 3.578540 6 Li s 149 -3.497066 8 H s + 42 3.359419 3 H s 10 -3.173645 1 Li s + 14 -2.421538 1 Li s 102 2.240335 6 Li s + 150 1.839848 8 H s 43 -1.574535 3 H s + 27 1.210876 1 Li dyy 66 1.214381 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.167967D-01 - MO Center= -1.9D-02, -4.4D-01, -2.1D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.184652D-01 + MO Center= -1.4D-02, -3.8D-01, -1.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.173900 5 Li s 131 4.178455 7 Li s - 32 3.956099 2 H s 52 -3.958144 4 H s - 33 3.678390 2 H s 53 -3.675793 4 H s - 67 -1.817989 5 Li py 125 1.816840 7 Li py - 86 1.513517 5 Li dyy 144 -1.505561 7 Li dyy + 73 4.259550 5 Li s 131 -4.276530 7 Li s + 32 -3.751236 2 H s 33 -3.748291 2 H s + 52 3.764069 4 H s 53 3.747229 4 H s + 67 1.795017 5 Li py 125 -1.787855 7 Li py + 86 -1.476325 5 Li dyy 144 1.460671 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.216238D-01 - MO Center= -1.5D-02, 3.2D-01, -1.2D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.222233D-01 + MO Center= -7.0D-03, 3.0D-01, -7.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.660440 5 Li s 127 11.652029 7 Li s - 10 -7.436012 1 Li s 98 -7.153004 6 Li s - 43 -5.544853 3 H s 150 -5.267411 8 H s - 130 -2.402322 7 Li pz 70 -2.359376 5 Li px - 72 2.319608 5 Li pz 128 2.286735 7 Li px + 69 11.595638 5 Li s 127 11.586695 7 Li s + 10 -7.387563 1 Li s 98 -7.168816 6 Li s + 43 -5.494999 3 H s 150 -5.284281 8 H s + 130 -2.389068 7 Li pz 70 -2.345202 5 Li px + 72 2.312602 5 Li pz 128 2.282387 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.336934D-01 - MO Center= -2.1D-02, -1.7D-01, -2.1D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.346684D-01 + MO Center= -1.2D-02, -1.8D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.664662 1 Li s 69 -2.670459 5 Li s - 127 -2.670371 7 Li s 98 2.542402 6 Li s - 42 -2.350660 3 H s 149 -2.286547 8 H s - 14 -2.179023 1 Li s 73 2.150127 5 Li s - 131 2.152694 7 Li s 102 -2.022295 6 Li s + 10 2.631656 1 Li s 69 -2.631717 5 Li s + 127 -2.631465 7 Li s 98 2.587112 6 Li s + 42 -2.305715 3 H s 149 -2.232009 8 H s + 14 -2.159257 1 Li s 73 2.144063 5 Li s + 131 2.142351 7 Li s 102 -2.032068 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.377632D-01 - MO Center= -1.9D-02, -7.9D-01, -2.2D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.381744D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.325775 6 Li pz 9 -3.275501 1 Li pz - 95 -3.276974 6 Li px 7 3.224670 1 Li px - 116 2.112602 6 Li dyz 113 -2.058982 6 Li dxy - 28 -1.993948 1 Li dyz 25 1.972050 1 Li dxy - 142 1.631019 7 Li dxy 84 -1.606420 5 Li dxy + 97 3.337746 6 Li pz 9 -3.308697 1 Li pz + 95 -3.283365 6 Li px 7 3.255001 1 Li px + 116 2.120950 6 Li dyz 113 -2.072408 6 Li dxy + 28 -1.982890 1 Li dyz 25 1.969837 1 Li dxy + 142 1.625763 7 Li dxy 29 -1.613432 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.548334D-01 - MO Center= 7.3D-03, 6.1D-01, 1.0D-02, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.549116D-01 + MO Center= 8.5D-03, 6.0D-01, 1.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.863405 3 H s 150 -4.596243 8 H s - 8 3.091515 1 Li py 96 -3.098983 6 Li py - 42 -2.914129 3 H s 149 2.614090 8 H s - 115 -2.053256 6 Li dyy 27 1.947737 1 Li dyy - 98 1.732812 6 Li s 114 1.570106 6 Li dxz + 43 4.857119 3 H s 150 -4.646562 8 H s + 8 3.055950 1 Li py 96 -3.053280 6 Li py + 42 -2.975791 3 H s 149 2.791717 8 H s + 115 -2.060012 6 Li dyy 27 1.957759 1 Li dyy + 98 1.892653 6 Li s 10 -1.511310 1 Li s - Vector 94 Occ=0.000000D+00 E= 4.570664D-01 - MO Center= 8.1D-03, -2.3D-01, 5.4D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.584259D-01 + MO Center= -1.1D-04, -2.1D-01, -5.7D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.958387 5 Li s 131 -4.953744 7 Li s - 32 4.239932 2 H s 52 -4.239189 4 H s - 67 -3.545743 5 Li py 125 3.532566 7 Li py - 69 -3.006917 5 Li s 127 2.993963 7 Li s - 86 2.549106 5 Li dyy 144 -2.536372 7 Li dyy + 73 4.766726 5 Li s 131 -4.763342 7 Li s + 32 4.335004 2 H s 52 -4.335441 4 H s + 67 -3.608244 5 Li py 125 3.593513 7 Li py + 69 -3.006434 5 Li s 127 3.007596 7 Li s + 86 2.573904 5 Li dyy 144 -2.562944 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.727789D-01 - MO Center= -1.5D-02, -7.5D-01, -1.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.724781D-01 + MO Center= -1.5D-02, -7.2D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.237452 2 H s 52 5.238441 4 H s - 33 -3.810442 2 H s 53 -3.813556 4 H s - 10 3.296949 1 Li s 98 3.224976 6 Li s - 14 -3.071101 1 Li s 102 -3.014114 6 Li s - 73 2.963412 5 Li s 131 2.965581 7 Li s + 32 5.283381 2 H s 52 5.289244 4 H s + 33 -3.761531 2 H s 53 -3.759369 4 H s + 10 3.024609 1 Li s 98 2.958718 6 Li s + 14 -2.930598 1 Li s 102 -2.927513 6 Li s + 73 2.845397 5 Li s 131 2.844850 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.828368D-01 - MO Center= 5.5D-03, 2.7D-02, 5.8D-03, r^2= 8.7D+00 + Vector 96 Occ=0.000000D+00 E= 4.855640D-01 + MO Center= 5.5D-03, 3.4D-02, 5.6D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.960510 1 Li s 102 -6.964039 6 Li s - 149 4.342486 8 H s 42 -4.296663 3 H s - 43 2.957775 3 H s 150 -2.818988 8 H s - 6 2.779946 1 Li s 94 -2.724445 6 Li s - 10 2.555995 1 Li s 114 -2.544426 6 Li dxz + 14 7.054453 1 Li s 102 -7.058490 6 Li s + 149 4.264563 8 H s 42 -4.235378 3 H s + 43 2.896835 3 H s 6 2.822184 1 Li s + 94 -2.795551 6 Li s 150 -2.796821 8 H s + 10 2.652061 1 Li s 8 -2.548765 1 Li py - Vector 97 Occ=0.000000D+00 E= 5.204696D-01 - MO Center= 1.6D-02, 3.6D-01, 1.8D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.191355D-01 + MO Center= 1.2D-02, 3.7D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.479708 6 Li s 67 4.121674 5 Li py - 125 4.093474 7 Li py 73 4.064081 5 Li s - 131 4.063638 7 Li s 14 -3.617194 1 Li s - 96 3.467883 6 Li py 8 3.141915 1 Li py - 126 2.659738 7 Li pz 86 -2.611262 5 Li dyy + 102 -4.191898 6 Li s 67 4.101407 5 Li py + 125 4.073671 7 Li py 73 3.905993 5 Li s + 131 3.904168 7 Li s 14 -3.586317 1 Li s + 96 3.457035 6 Li py 8 3.185103 1 Li py + 126 2.737056 7 Li pz 66 2.674581 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.661124D-01 + MO Center= -1.6D-02, -8.7D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.754385 1 Li s 102 -20.599642 6 Li s + 7 -6.819194 1 Li px 9 -6.721724 1 Li pz + 95 -6.694194 6 Li px 97 -6.575393 6 Li pz + 6 -6.170738 1 Li s 94 6.142048 6 Li s + 26 -3.924445 1 Li dxz 114 3.821132 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.147945D-01 + MO Center= 5.4D-03, 3.6D-01, 7.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.490083 5 Li s 131 -11.496551 7 Li s + 126 -4.048046 7 Li pz 66 3.965485 5 Li px + 68 -3.887534 5 Li pz 124 3.843977 7 Li px + 67 3.625648 5 Li py 125 -3.586724 7 Li py + 143 -2.754642 7 Li dxz 85 2.737723 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.546744D-01 + MO Center= -3.5D-03, 3.1D-02, -3.3D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.037175 1 Li s 102 8.851609 6 Li s + 73 -8.747295 5 Li s 131 -8.741466 7 Li s + 65 4.373252 5 Li s 123 4.373906 7 Li s + 96 -3.996165 6 Li py 8 -3.853082 1 Li py + 126 -3.302909 7 Li pz 66 -3.246859 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.719560D-01 + MO Center= 2.8D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.477137 2 H s 52 -3.479120 4 H s + 67 -2.479369 5 Li py 125 2.467478 7 Li py + 73 -2.215113 5 Li s 131 2.212008 7 Li s + 86 1.644906 5 Li dyy 144 -1.629913 7 Li dyy + 145 -1.563011 7 Li dyz 84 1.531221 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.070216D-01 + MO Center= 5.8D-03, 2.0D-01, 6.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.088535 1 Li s 94 3.044220 6 Li s + 42 2.517134 3 H s 149 2.414519 8 H s + 69 -2.010465 5 Li s 127 -2.009942 7 Li s + 102 1.877431 6 Li s 126 1.861318 7 Li pz + 68 -1.847577 5 Li pz 66 1.833389 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.325688D-01 + MO Center= -3.8D-03, 2.9D-01, -9.2D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.833502 6 Li pz 95 -0.821807 6 Li px + 9 -0.812587 1 Li pz 7 0.800132 1 Li px + 24 0.651214 1 Li dxx 29 -0.651387 1 Li dzz + 112 0.611746 6 Li dxx 117 -0.606321 6 Li dzz + 116 0.588816 6 Li dyz 113 -0.573380 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.534572D-01 + MO Center= -7.2D-03, -6.6D-01, -1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.255546 6 Li s 10 2.185242 1 Li s + 102 2.097850 6 Li s 14 -1.990825 1 Li s + 94 1.466238 6 Li s 6 -1.424619 1 Li s + 43 -1.338176 3 H s 150 1.299515 8 H s + 115 -1.124727 6 Li dyy 27 1.057046 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.552020D-01 + MO Center= 7.0D-03, -6.6D-01, 4.0D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.546615 2 H s 52 -2.548236 4 H s + 97 -0.841795 6 Li pz 95 0.828893 6 Li px + 9 -0.771007 1 Li pz 7 0.760325 1 Li px + 69 0.758835 5 Li s 127 -0.758625 7 Li s + 112 -0.728034 6 Li dxx 117 0.723875 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.806197D-01 + MO Center= -8.0D-03, 1.4D-01, -7.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.814875 1 Li pz 29 -0.814394 1 Li dzz + 24 0.809247 1 Li dxx 7 0.799932 1 Li px + 112 0.755279 6 Li dxx 117 -0.756130 6 Li dzz + 97 0.735585 6 Li pz 95 -0.722075 6 Li px + 49 0.562403 3 H pz 156 -0.556889 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.148598D-01 + MO Center= 2.1D-02, 1.0D+00, 2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.339602 6 Li s 14 3.292967 1 Li s + 73 -3.255293 5 Li s 131 -3.255124 7 Li s + 43 -2.052336 3 H s 150 -1.988727 8 H s + 127 1.445192 7 Li s 33 1.438002 2 H s + 69 1.444666 5 Li s 53 1.435530 4 H s + + Vector 108 Occ=0.000000D+00 E= 9.524511D-01 + MO Center= -8.5D-03, -3.6D-01, -9.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.665749 2 H s 52 -4.670693 4 H s + 65 2.058756 5 Li s 123 -2.061273 7 Li s + 33 -1.972810 2 H s 53 1.976720 4 H s + 67 -1.410080 5 Li py 125 1.399245 7 Li py + 85 -1.183544 5 Li dxz 143 1.189435 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.622054D-01 + MO Center= 2.4D-02, 1.1D+00, 2.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.573806 1 Li s 102 -13.592075 6 Li s + 42 2.711450 3 H s 149 -2.669448 8 H s + 7 -2.356988 1 Li px 9 -2.326106 1 Li pz + 95 -2.255246 6 Li px 97 -2.209601 6 Li pz + 96 1.747481 6 Li py 15 1.620960 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.688297D-01 + MO Center= -1.0D-02, -5.2D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.193901 5 Li s 127 2.193254 7 Li s + 94 -1.839806 6 Li s 6 -1.772647 1 Li s + 102 1.583060 6 Li s 73 -1.261313 5 Li s + 131 -1.261029 7 Li s 33 -1.099502 2 H s + 53 -1.097495 4 H s 10 -1.075267 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.060266D+00 + MO Center= 2.0D-03, -1.3D-01, 1.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.797648 2 H s 52 4.798858 4 H s + 65 -3.557666 5 Li s 123 -3.557240 7 Li s + 69 2.818348 5 Li s 127 2.818497 7 Li s + 10 -2.585483 1 Li s 98 -2.588258 6 Li s + 149 1.724885 8 H s 42 1.694838 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.087109D+00 + MO Center= -1.4D-02, -8.5D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.492968 5 Li s 127 1.493284 7 Li s + 65 1.401465 5 Li s 123 1.399991 7 Li s + 108 -1.224541 6 Li dxz 20 -1.200642 1 Li dxz + 98 -1.156283 6 Li s 10 -1.130207 1 Li s + 26 0.955439 1 Li dxz 114 0.952795 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.115219D+00 + MO Center= 1.3D-02, 5.9D-01, 1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.786468 1 Li s 102 -6.681837 6 Li s + 41 2.904904 3 H s 148 -2.916749 8 H s + 6 2.617779 1 Li s 94 -2.584628 6 Li s + 10 1.634617 1 Li s 98 -1.617540 6 Li s + 149 -1.496760 8 H s 42 1.444056 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.146190D+00 + MO Center= 2.4D-03, -6.4D-01, -3.7D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.722194 1 Li dyz 110 0.715311 6 Li dyz + 19 0.707141 1 Li dxy 107 -0.707685 6 Li dxy + 116 -0.516220 6 Li dyz 113 0.509598 6 Li dxy + 28 0.506878 1 Li dyz 25 -0.497341 1 Li dxy + 136 -0.481974 7 Li dxy 81 0.475864 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.158132D+00 + MO Center= 1.4D-01, -2.3D-02, 1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.511391 1 Li s 94 -4.067495 6 Li s + 6 -3.273937 1 Li s 98 -3.181922 6 Li s + 73 -3.128358 5 Li s 131 -3.126910 7 Li s + 65 2.799211 5 Li s 123 2.795250 7 Li s + 10 -1.764413 1 Li s 102 1.753411 6 Li s + + Vector 116 Occ=0.000000D+00 E= 1.158781D+00 + MO Center= -1.4D-01, 2.7D-01, -1.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.365908 6 Li s 14 -3.421453 1 Li s + 10 -3.120849 1 Li s 6 -2.404238 1 Li s + 98 1.665472 6 Li s 148 -1.303217 8 H s + 41 1.214383 3 H s 27 1.129918 1 Li dyy + 73 -0.970078 5 Li s 131 -0.968392 7 Li s + + Vector 117 Occ=0.000000D+00 E= 1.164592D+00 + MO Center= -2.3D-02, -5.1D-02, -2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.010927 5 Li s 123 -5.010747 7 Li s + 69 2.487274 5 Li s 127 -2.487952 7 Li s + 73 -2.045943 5 Li s 131 2.047038 7 Li s + 88 -1.390845 5 Li dzz 141 1.397267 7 Li dxx + 83 -1.377420 5 Li dxx 146 1.366281 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196626D+00 + MO Center= 6.0D-03, -1.7D-01, 5.3D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.062673 6 Li dyz 113 -1.041426 6 Li dxy + 9 -1.010187 1 Li pz 28 -1.008764 1 Li dyz + 97 1.011593 6 Li pz 7 0.994982 1 Li px + 25 0.998084 1 Li dxy 95 -0.995025 6 Li px + 142 0.871255 7 Li dxy 87 -0.861271 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216273D+00 + MO Center= 2.3D-03, 2.3D-01, 4.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.765218 2 H s 53 -1.769260 4 H s + 32 1.326043 2 H s 52 -1.327742 4 H s + 126 -1.151028 7 Li pz 68 -1.144138 5 Li pz + 66 1.129110 5 Li px 124 1.128611 7 Li px + 143 -1.049072 7 Li dxz 85 1.041381 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.235373D+00 + MO Center= -1.3D-02, -9.6D-01, -1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -6.920864 6 Li s 14 6.804659 1 Li s + 6 -3.694447 1 Li s 94 3.675385 6 Li s + 98 3.015904 6 Li s 10 -2.902623 1 Li s + 7 -1.736003 1 Li px 9 -1.715539 1 Li pz + 95 -1.709945 6 Li px 96 1.692867 6 Li py + + Vector 121 Occ=0.000000D+00 E= 1.235664D+00 + MO Center= 2.0D-03, 5.1D-01, 4.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.339767 5 Li s 127 5.339205 7 Li s + 65 3.260423 5 Li s 123 3.261565 7 Li s + 10 -2.932329 1 Li s 98 -2.889974 6 Li s + 43 -2.812140 3 H s 150 -2.724346 8 H s + 32 2.172743 2 H s 52 2.173889 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.274976D+00 + MO Center= -1.3D-02, -2.8D-01, -1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.384918 2 H s 53 2.383729 4 H s + 32 -1.607931 2 H s 52 -1.606362 4 H s + 14 1.432332 1 Li s 10 -1.225305 1 Li s + 73 -1.200693 5 Li s 94 1.199851 6 Li s + 131 -1.201625 7 Li s 98 -1.121004 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.281199D+00 + MO Center= 2.8D-02, 7.9D-01, 3.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.602051 5 Li dxx 82 -0.601296 5 Li dzz + 135 0.603285 7 Li dxx 140 -0.598155 7 Li dzz + 156 -0.571730 8 H pz 154 0.563977 8 H px + 49 0.532835 3 H pz 47 -0.526647 3 H px + 23 -0.263411 1 Li dzz 18 0.261852 1 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.295790D+00 + MO Center= -1.2D-02, 2.8D-01, -1.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.449674 5 Li s 123 -1.449240 7 Li s + 79 -0.974274 5 Li dxz 137 0.969544 7 Li dxz + 69 -0.943384 5 Li s 127 0.942424 7 Li s + 33 -0.769489 2 H s 53 0.770044 4 H s + 32 0.760083 2 H s 52 -0.761548 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.302391D+00 + MO Center= 2.8D-04, -4.4D-01, -2.4D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.302972 1 Li s 102 -3.303377 6 Li s + 94 1.631304 6 Li s 6 -1.520263 1 Li s + 96 1.068652 6 Li py 8 -1.008850 1 Li py + 10 -0.683536 1 Li s 98 0.631423 6 Li s + 7 -0.610850 1 Li px 9 -0.608138 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.348202D+00 + MO Center= -2.1D-02, -1.1D+00, -2.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.451946 1 Li s 94 -6.473919 6 Li s + 115 2.329604 6 Li dyy 27 -2.284069 1 Li dyy + 98 -1.872759 6 Li s 10 1.838953 1 Li s + 114 -1.574613 6 Li dxz 26 1.529284 1 Li dxz + 29 -1.434809 1 Li dzz 117 1.418486 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.375138D+00 + MO Center= -1.0D-03, -6.2D-01, -6.2D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.601945 6 Li dxx 18 0.597493 1 Li dxx + 23 -0.599604 1 Li dzz 111 -0.600024 6 Li dzz + 78 0.510708 5 Li dxy 139 -0.502372 7 Li dyz + 136 -0.498569 7 Li dxy 81 0.489989 5 Li dyz + 37 -0.485732 2 H px 57 0.479234 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.399067D+00 + MO Center= -3.7D-03, -1.0D-01, -1.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.288189 1 Li s 6 1.265620 1 Li s + 73 1.232769 5 Li s 102 -1.232647 6 Li s + 131 1.238770 7 Li s 94 1.200613 6 Li s + 98 -0.977777 6 Li s 32 -0.964702 2 H s + 52 -0.964953 4 H s 10 -0.954144 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.443893D+00 + MO Center= -4.9D-03, 1.1D+00, 1.5D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.377749 3 H s 148 -5.293097 8 H s + 150 2.626233 8 H s 154 2.574392 8 H px + 47 2.551517 3 H px 156 2.534776 8 H pz + 49 2.510620 3 H pz 43 -2.377365 3 H s + 149 -2.064351 8 H s 42 2.043816 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.448411D+00 + MO Center= 3.0D-02, -3.0D-01, 2.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.546281 1 Li s 94 3.424429 6 Li s + 65 2.871006 5 Li s 123 2.883794 7 Li s + 69 -1.731686 5 Li s 127 -1.737161 7 Li s + 102 -1.606079 6 Li s 10 1.499656 1 Li s + 146 -1.477446 7 Li dzz 83 -1.467818 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.449894D+00 + MO Center= -1.2D-02, -2.4D-01, -8.3D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.104393 5 Li s 131 -4.094672 7 Li s + 65 1.695706 5 Li s 123 -1.677025 7 Li s + 33 -1.435318 2 H s 53 1.435430 4 H s + 86 -1.069053 5 Li dyy 144 1.053158 7 Li dyy + 83 -0.958959 5 Li dxx 146 0.963245 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.477641D+00 + MO Center= -6.2D-03, -2.4D-01, -1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.741726 5 Li s 123 -2.732301 7 Li s + 73 1.483491 5 Li s 131 -1.479373 7 Li s + 83 -1.265991 5 Li dxx 146 1.266219 7 Li dzz + 88 -1.257131 5 Li dzz 141 1.250322 7 Li dxx + 86 -1.208457 5 Li dyy 144 1.201605 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.573153D+00 + MO Center= -1.6D-03, 1.2D-01, -6.5D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.085176 5 Li s 123 13.088731 7 Li s + 6 10.693021 1 Li s 94 10.635115 6 Li s + 86 -4.792913 5 Li dyy 144 -4.792779 7 Li dyy + 83 -4.454423 5 Li dxx 88 -4.468245 5 Li dzz + 141 -4.462718 7 Li dxx 146 -4.463643 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635419D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.451680 5 Li s 123 -16.450742 7 Li s + 86 -6.587116 5 Li dyy 144 6.576705 7 Li dyy + 83 -6.263213 5 Li dxx 146 6.282593 7 Li dzz + 88 -6.240977 5 Li dzz 141 6.230289 7 Li dxx + 61 -3.087444 5 Li s 119 3.087184 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.677429D+00 + MO Center= 3.3D-03, -5.5D-01, 7.7D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.194414 6 Li s 6 13.945892 1 Li s + 65 -8.974703 5 Li s 123 -8.977045 7 Li s + 115 -5.864210 6 Li dyy 27 -5.676070 1 Li dyy + 112 -5.511314 6 Li dxx 117 -5.507966 6 Li dzz + 24 -5.422685 1 Li dxx 29 -5.427345 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.698488D+00 + MO Center= -3.5D-02, -1.2D+00, -4.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.142835 1 Li s 102 -15.106456 6 Li s + 6 13.920015 1 Li s 94 -13.689357 6 Li s + 24 -6.644921 1 Li dxx 29 -6.622173 1 Li dzz + 112 6.533666 6 Li dxx 117 6.505569 6 Li dzz + 27 -6.050982 1 Li dyy 115 6.003484 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.243341D+00 + MO Center= 4.4D-02, 1.6D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.090990 8 H s 41 5.051900 3 H s + 149 2.507455 8 H s 42 -2.480010 3 H s + 94 2.089268 6 Li s 6 -2.013863 1 Li s + 14 1.606298 1 Li s 150 -1.582870 8 H s + 43 1.548765 3 H s 102 -1.548215 6 Li s + + Vector 138 Occ=0.000000D+00 E= 2.352795D+00 + MO Center= 2.6D-02, 1.4D+00, 3.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.027346 3 H s 149 1.929254 8 H s + 69 1.688341 5 Li s 127 1.688673 7 Li s + 41 -1.577000 3 H s 43 -1.478941 3 H s + 148 -1.431232 8 H s 150 -1.412240 8 H s + 6 -1.330327 1 Li s 94 -1.276909 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.464296D+00 + MO Center= -2.7D-02, -6.7D-01, -1.7D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.385172 2 H s 52 2.331198 4 H s + 102 -2.202654 6 Li s 73 2.155213 5 Li s + 14 -2.135774 1 Li s 31 -2.124054 2 H s + 131 2.124281 7 Li s 51 -2.088402 4 H s + 33 -1.610238 2 H s 53 -1.590699 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.474542D+00 + MO Center= -2.1D-03, -8.2D-01, -3.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.308985 4 H s 32 3.268362 2 H s + 51 2.169260 4 H s 31 -2.133721 2 H s + 131 -1.828758 7 Li s 73 1.794463 5 Li s + 50 -1.180590 4 H s 30 1.161450 2 H s + 53 1.147416 4 H s 33 -1.121849 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.218915D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.830542 1 Li s 73 -1.725202 5 Li s + 131 -1.725552 7 Li s 69 1.687937 5 Li s + 127 1.688037 7 Li s 102 1.618501 6 Li s + 10 -1.266189 1 Li s 98 -1.257835 6 Li s + 43 -1.126553 3 H s 150 -1.075546 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.465581D+00 + MO Center= -1.8D-02, -8.6D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.556098 1 Li s 14 -1.532515 1 Li s + 94 -1.536823 6 Li s 102 1.531343 6 Li s + 98 1.025877 6 Li s 10 -1.003869 1 Li s + 34 -0.657611 2 H px 54 -0.657402 4 H px + 36 -0.647567 2 H pz 56 -0.646215 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.485622D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664686 2 H px 54 -0.664249 4 H px + 36 0.652675 2 H pz 56 -0.654765 4 H pz + 37 -0.596989 2 H px 57 0.596199 4 H px + 39 -0.585730 2 H pz 59 0.588158 4 H pz + 97 0.581852 6 Li pz 9 -0.576217 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528439D+00 + MO Center= -2.2D-02, -9.0D-01, -1.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.424534 5 Li s 123 -1.430678 7 Li s + 73 -0.965199 5 Li s 131 0.967892 7 Li s + 35 -0.848058 2 H py 55 0.846310 4 H py + 38 0.836895 2 H py 58 -0.835639 4 H py + 67 -0.580604 5 Li py 125 0.581769 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.535762D+00 + MO Center= -4.1D-03, -4.9D-01, -1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.149837 5 Li s 123 1.141258 7 Li s + 32 -1.019411 2 H s 52 -1.020785 4 H s + 55 0.857189 4 H py 35 0.852076 2 H py + 42 0.820809 3 H s 149 0.810168 8 H s + 58 -0.805889 4 H py 38 -0.800263 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.591176D+00 + MO Center= -1.6D-02, -6.9D-01, -1.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.682929 2 H s 52 -1.680837 4 H s + 65 1.144718 5 Li s 123 -1.141007 7 Li s + 56 0.593589 4 H pz 34 -0.585251 2 H px + 36 0.576375 2 H pz 54 -0.566273 4 H px + 59 -0.520014 4 H pz 37 0.512849 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.599633D+00 + MO Center= 3.9D-03, -3.5D-02, -2.5D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.609027 1 Li s 94 1.572775 6 Li s + 73 0.859040 5 Li s 131 0.857522 7 Li s + 14 -0.848635 1 Li s 42 0.846413 3 H s + 102 -0.837410 6 Li s 149 0.839243 8 H s + 123 -0.735915 7 Li s 65 -0.730926 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.662073D+00 + MO Center= 3.7D-02, 1.5D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.377128 5 Li s 123 -1.377636 7 Li s + 46 -0.634251 3 H pz 153 -0.636992 8 H pz + 44 0.624537 3 H px 151 0.627349 8 H px + 32 0.620443 2 H s 52 -0.621575 4 H s + 49 0.546251 3 H pz 156 0.546216 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.807113D+00 + MO Center= 8.8D-03, 3.6D-01, 1.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.302940 2 H s 52 2.302789 4 H s + 69 1.395917 5 Li s 127 1.395975 7 Li s + 42 1.228883 3 H s 149 1.222405 8 H s + 98 -0.915516 6 Li s 10 -0.895996 1 Li s + 43 -0.883899 3 H s 102 0.854232 6 Li s + + Vector 150 Occ=0.000000D+00 E= 3.856727D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.671897 3 H pz 153 0.668087 8 H pz + 44 0.661609 3 H px 151 -0.658107 8 H px + 49 0.630588 3 H pz 156 -0.626856 8 H pz + 47 -0.621338 3 H px 154 0.617316 8 H px + 124 0.150040 7 Li px 68 -0.147994 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.861948D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.347586 6 Li s 14 4.265744 1 Li s + 94 0.998914 6 Li s 6 -0.934976 1 Li s + 152 -0.937151 8 H py 42 0.931870 3 H s + 45 0.927016 3 H py 149 -0.923040 8 H s + 48 -0.868345 3 H py 155 0.857736 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.292929D+00 + MO Center= 1.7D-04, -3.2D-02, 8.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.434770 5 Li s 123 2.436133 7 Li s + 94 -1.720876 6 Li s 6 -1.697336 1 Li s + 60 -0.874853 5 Li s 118 -0.875353 7 Li s + 61 0.761320 5 Li s 119 0.761764 7 Li s + 1 0.753366 1 Li s 89 0.756758 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.332911D+00 + MO Center= -2.4D-02, -1.2D+00, -3.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.347848 1 Li s 94 -3.337568 6 Li s + 14 -2.100142 1 Li s 102 2.095359 6 Li s + 1 -1.166352 1 Li s 89 1.163775 6 Li s + 2 1.056031 1 Li s 90 -1.054010 6 Li s + 98 1.058148 6 Li s 10 -1.047214 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.341378D+00 + MO Center= 1.4D-02, 8.3D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.089803 5 Li s 123 -3.088348 7 Li s + 60 -1.147872 5 Li s 118 1.147556 7 Li s + 61 0.986271 5 Li s 119 -0.986055 7 Li s + 80 -0.722531 5 Li dyy 138 0.722192 7 Li dyy + 77 -0.695388 5 Li dxx 82 -0.696935 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.397260D+00 + MO Center= -7.0D-03, -3.7D-01, -8.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.460343 1 Li s 94 2.454888 6 Li s + 65 2.117769 5 Li s 123 2.117625 7 Li s + 1 -0.866817 1 Li s 89 -0.867226 6 Li s + 60 -0.737219 5 Li s 118 -0.737192 7 Li s + 27 -0.694044 1 Li dyy 115 -0.696709 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 4.709929D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.716831 3 H s 148 -1.718892 8 H s + 42 1.378937 3 H s 149 -1.380031 8 H s + 102 1.157734 6 Li s 14 -1.134510 1 Li s + 47 1.086744 3 H px 154 1.090948 8 H px + 49 1.069493 3 H pz 156 1.074507 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284307D+00 - MO Center= -1.1D+00, 8.2D-01, 1.1D+00, r^2= 9.9D-01 + Vector 1 Occ=1.000000D+00 E=-2.283373D+00 + MO Center= 3.4D-01, 8.3D-01, -3.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.599119 7 Li s 119 0.387182 7 Li s - 60 0.162528 5 Li s + 60 0.491068 5 Li s 118 0.379566 7 Li s + 61 0.317764 5 Li s 119 0.245854 7 Li s + 65 0.055880 5 Li s 123 0.040812 7 Li s + 86 -0.040319 5 Li dyy 83 -0.039186 5 Li dxx + 88 -0.039225 5 Li dzz 141 -0.029776 7 Li dxx - Vector 2 Occ=1.000000D+00 E=-2.284251D+00 - MO Center= 1.1D+00, 8.3D-01, -1.1D+00, r^2= 9.9D-01 + Vector 2 Occ=1.000000D+00 E=-2.283346D+00 + MO Center= -3.1D-01, 8.2D-01, 3.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.599197 5 Li s 61 0.386816 5 Li s - 118 -0.162818 7 Li s + 118 0.491250 7 Li s 60 -0.379800 5 Li s + 119 0.316947 7 Li s 61 -0.244800 5 Li s + 123 0.065079 7 Li s 65 -0.052687 5 Li s + 144 -0.045384 7 Li dyy 146 -0.041468 7 Li dzz + 141 -0.040808 7 Li dxx 86 0.036536 5 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.267228D+00 - MO Center= -5.1D-01, -1.2D+00, -5.1D-01, r^2= 1.4D+00 + Vector 3 Occ=1.000000D+00 E=-2.267850D+00 + MO Center= -2.1D-01, -1.2D+00, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.541047 1 Li s 2 0.349491 1 Li s - 89 0.302902 6 Li s 90 0.197130 6 Li s + 1 0.481255 1 Li s 89 0.390866 6 Li s + 2 0.311288 1 Li s 90 0.253463 6 Li s + 6 0.068755 1 Li s 94 0.061857 6 Li s + 24 -0.041989 1 Li dxx 29 -0.041984 1 Li dzz + 27 -0.041212 1 Li dyy 115 -0.033558 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.266547D+00 - MO Center= 4.7D-01, -1.2D+00, 4.6D-01, r^2= 1.4D+00 + Vector 4 Occ=1.000000D+00 E=-2.267224D+00 + MO Center= 1.7D-01, -1.2D+00, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.541629 6 Li s 90 0.347358 6 Li s - 1 -0.303933 1 Li s 102 0.199294 6 Li s - 14 -0.198059 1 Li s 2 -0.193469 1 Li s + 89 0.482022 6 Li s 1 -0.391805 1 Li s + 90 0.308606 6 Li s 2 -0.250219 1 Li s + 14 -0.209284 1 Li s 102 0.209537 6 Li s + 98 0.069838 6 Li s 10 -0.064080 1 Li s + 112 -0.049458 6 Li dxx 117 -0.049111 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.535830D-01 - MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.526746D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242779 3 H s 148 0.242967 8 H s - 40 0.190838 3 H s 147 0.190775 8 H s - 42 0.185514 3 H s 149 0.184354 8 H s + 41 0.242571 3 H s 148 0.242655 8 H s + 40 0.190746 3 H s 147 0.190647 8 H s + 42 0.185967 3 H s 149 0.184741 8 H s + 69 0.080424 5 Li s 127 0.080424 7 Li s + 65 0.078103 5 Li s 123 0.078094 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.668310D-01 - MO Center= -1.7D-02, -8.2D-01, -2.1D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.668030D-01 + MO Center= -1.6D-02, -8.1D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242984 2 H s 52 0.242955 4 H s - 31 0.185278 2 H s 51 0.185259 4 H s - 6 0.173748 1 Li s 94 0.172527 6 Li s + 32 0.244271 2 H s 52 0.244447 4 H s + 31 0.185292 2 H s 51 0.185429 4 H s + 6 0.173379 1 Li s 94 0.172765 6 Li s + 30 0.148535 2 H s 50 0.148647 4 H s + 65 0.104241 5 Li s 123 0.104164 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.192234D-01 - MO Center= -1.7D-02, -8.6D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.205616D-01 + MO Center= -1.7D-02, -8.4D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265142 2 H s 52 -0.265158 4 H s - 31 0.209218 2 H s 51 -0.209239 4 H s - 30 0.163077 2 H s 50 -0.163092 4 H s + 32 0.264386 2 H s 52 -0.264229 4 H s + 31 0.209061 2 H s 51 -0.208939 4 H s + 30 0.163165 2 H s 50 -0.163074 4 H s + 65 -0.132814 5 Li s 123 0.132879 7 Li s + 73 -0.066026 5 Li s 131 0.066018 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.440715D-01 - MO Center= -1.2D-03, 3.0D-01, 6.6D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.436579D-01 + MO Center= 1.7D-03, 2.8D-01, 3.0D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.911573 6 Li s 14 0.890572 1 Li s - 42 0.318850 3 H s 149 -0.317559 8 H s - 10 0.273375 1 Li s 98 -0.274412 6 Li s - 6 0.255079 1 Li s 94 -0.253071 6 Li s + 102 -0.929673 6 Li s 14 0.914059 1 Li s + 42 0.317487 3 H s 149 -0.316283 8 H s + 10 0.277550 1 Li s 98 -0.278709 6 Li s + 6 0.256822 1 Li s 94 -0.255542 6 Li s + 43 0.124894 3 H s 150 -0.123864 8 H s - Vector 9 Occ=0.000000D+00 E=-1.193225D-01 - MO Center= -1.3D-02, -6.2D-01, -1.3D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.195930D-01 + MO Center= -2.2D-02, -1.2D+00, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.232803 6 Li s 10 0.213371 1 Li s - 14 0.213443 1 Li s 98 0.205445 6 Li s - 33 0.176834 2 H s 53 0.176957 4 H s + 102 0.292446 6 Li s 14 0.281905 1 Li s + 10 0.256183 1 Li s 98 0.249576 6 Li s + 73 -0.196575 5 Li s 131 -0.197137 7 Li s + 33 0.173183 2 H s 53 0.173222 4 H s + 32 -0.143357 2 H s 52 -0.143539 4 H s - Vector 10 Occ=0.000000D+00 E=-1.158388D-01 - MO Center= -2.2D-02, -1.0D+00, -2.0D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.160904D-01 + MO Center= -5.7D-03, -4.7D-01, -9.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.402743 1 Li s 73 -0.400574 5 Li s - 131 -0.401916 7 Li s 102 0.390757 6 Li s - 69 -0.377387 5 Li s 127 -0.378966 7 Li s - 65 -0.346612 5 Li s 123 -0.348090 7 Li s - 10 0.263612 1 Li s 98 0.261409 6 Li s + 73 -0.377789 5 Li s 131 -0.377458 7 Li s + 14 0.362523 1 Li s 69 -0.361693 5 Li s + 127 -0.361360 7 Li s 65 -0.348685 5 Li s + 102 0.348982 6 Li s 123 -0.348329 7 Li s + 10 0.232493 1 Li s 98 0.230177 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.103455D-01 - MO Center= 4.2D-02, 1.5D+00, 3.9D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.100161D-01 + MO Center= 3.4D-02, 1.5D+00, 4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.721507 5 Li s 131 -0.720034 7 Li s - 69 0.494587 5 Li s 127 -0.493370 7 Li s - 65 0.462781 5 Li s 123 -0.461711 7 Li s - 32 0.186993 2 H s 52 -0.187234 4 H s - 33 0.153792 2 H s 53 -0.153527 4 H s + 73 0.729873 5 Li s 131 -0.729798 7 Li s + 69 0.489249 5 Li s 127 -0.489453 7 Li s + 65 0.461417 5 Li s 123 -0.461618 7 Li s + 32 0.186591 2 H s 52 -0.186499 4 H s + 33 0.151802 2 H s 53 -0.152036 4 H s - Vector 12 Occ=0.000000D+00 E=-8.752478D-02 - MO Center= -2.1D-02, -2.0D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.734771D-02 + MO Center= -1.7D-02, -2.0D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213497 1 Li pz 97 0.212006 6 Li pz - 7 0.210164 1 Li px 95 -0.208709 6 Li px - 13 -0.175427 1 Li pz 101 0.174799 6 Li pz - 11 0.172646 1 Li px 99 -0.172219 6 Li px - 124 0.162772 7 Li px 68 -0.160372 5 Li pz + 9 -0.213581 1 Li pz 97 0.212569 6 Li pz + 7 0.210168 1 Li px 95 -0.209136 6 Li px + 13 -0.176939 1 Li pz 101 0.176329 6 Li pz + 11 0.174111 1 Li px 99 -0.173443 6 Li px + 124 0.162767 7 Li px 66 -0.159645 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.408556D-02 - MO Center= -2.7D-01, -1.2D+00, -2.7D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.379371D-02 + MO Center= -1.7D-01, -1.2D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.717172 1 Li s 102 -1.279139 6 Li s - 10 0.975743 1 Li s 98 -0.903632 6 Li s - 43 -0.849404 3 H s 150 0.782089 8 H s - 42 -0.353912 3 H s 6 0.331605 1 Li s - 149 0.327110 8 H s 94 -0.282039 6 Li s + 14 1.643670 1 Li s 102 -1.388153 6 Li s + 10 0.974388 1 Li s 98 -0.935955 6 Li s + 43 -0.834875 3 H s 150 0.799284 8 H s + 42 -0.349403 3 H s 149 0.334476 8 H s + 6 0.323672 1 Li s 94 -0.296923 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.200813D-02 - MO Center= 2.6D-01, 2.6D-01, 2.6D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.151803D-02 + MO Center= 1.5D-01, 2.6D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.863819 6 Li s 73 -1.662151 5 Li s - 131 -1.659990 7 Li s 14 1.433111 1 Li s - 33 -0.476985 2 H s 53 -0.476710 4 H s - 98 0.459468 6 Li s 150 -0.408929 8 H s - 16 0.285390 1 Li py 104 0.284711 6 Li py + 102 1.818499 6 Li s 73 -1.703163 5 Li s + 131 -1.703170 7 Li s 14 1.566508 1 Li s + 33 -0.476632 2 H s 53 -0.476903 4 H s + 98 0.399827 6 Li s 150 -0.359937 8 H s + 16 0.293382 1 Li py 104 0.292911 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.272436D-02 - MO Center= 6.7D-03, 1.9D+00, 9.9D-02, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.266755D-02 + MO Center= 9.1D-02, 1.8D+00, 7.6D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.544414 1 Li s 98 0.517397 6 Li s - 129 0.334855 7 Li py 71 0.328628 5 Li py - 69 -0.286134 5 Li s 6 0.280174 1 Li s - 33 -0.280228 2 H s 53 -0.278188 4 H s - 94 0.275119 6 Li s 127 -0.267932 7 Li s + 10 0.538314 1 Li s 98 0.514910 6 Li s + 71 0.331751 5 Li py 129 0.328716 7 Li py + 53 -0.286767 4 H s 6 0.283489 1 Li s + 33 -0.283911 2 H s 94 0.278958 6 Li s + 127 -0.270789 7 Li s 73 0.253073 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.219080D-02 - MO Center= 3.2D-02, -1.1D+00, -5.6D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.237359D-02 + MO Center= -5.6D-02, -1.1D+00, 3.0D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.679016 7 Li s 69 0.671582 5 Li s - 75 0.308461 5 Li py 123 -0.309022 7 Li s - 65 0.305619 5 Li s 133 -0.302847 7 Li py - 72 0.209839 5 Li pz 70 -0.201451 5 Li px - 128 -0.201198 7 Li px 130 0.199700 7 Li pz + 69 0.699840 5 Li s 127 -0.692028 7 Li s + 65 0.310654 5 Li s 123 -0.307166 7 Li s + 133 -0.307269 7 Li py 75 0.299668 5 Li py + 128 -0.210485 7 Li px 72 0.209418 5 Li pz + 130 0.208388 7 Li pz 70 -0.201076 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.056295D-02 - MO Center= -9.1D-02, 1.4D+00, -8.1D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.032370D-02 + MO Center= -4.3D-02, 1.4D+00, -3.6D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.261265 6 Li s 14 11.178659 1 Li s - 15 1.498542 1 Li px 17 1.476998 1 Li pz - 103 1.471527 6 Li px 105 1.445023 6 Li pz - 98 -1.431750 6 Li s 10 1.418965 1 Li s - 132 0.681944 7 Li px 76 0.671037 5 Li pz + 102 -11.075278 6 Li s 14 11.014454 1 Li s + 98 -1.475162 6 Li s 10 1.463649 1 Li s + 15 1.464558 1 Li px 17 1.443584 1 Li pz + 103 1.443184 6 Li px 105 1.417329 6 Li pz + 132 0.671573 7 Li px 74 0.661782 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.923366D-02 - MO Center= 7.0D-02, -1.2D+00, 6.5D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.906128D-02 + MO Center= 3.1D-02, -1.2D+00, 2.2D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.474176 5 Li s 131 2.470526 7 Li s - 102 -1.910510 6 Li s 14 -1.318899 1 Li s - 104 -0.745102 6 Li py 16 -0.673204 1 Li py - 103 0.548652 6 Li px 105 0.536451 6 Li pz - 15 -0.497152 1 Li px 17 -0.492648 1 Li pz + 73 2.557985 5 Li s 131 2.560888 7 Li s + 102 -1.858629 6 Li s 14 -1.542003 1 Li s + 104 -0.758657 6 Li py 16 -0.702398 1 Li py + 103 0.526480 6 Li px 105 0.513966 6 Li pz + 15 -0.510845 1 Li px 17 -0.506506 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.271763D-02 - MO Center= -2.6D-03, 3.7D+00, 1.6D-01, r^2= 6.1D+01 + Vector 19 Occ=0.000000D+00 E=-4.251056D-02 + MO Center= 2.4D-01, 3.7D+00, -8.1D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.071923 7 Li s 73 6.801113 5 Li s - 133 1.607989 7 Li py 75 -1.586530 5 Li py - 134 1.574023 7 Li pz 74 -1.500124 5 Li px - 132 -1.486824 7 Li px 76 1.463104 5 Li pz - 127 -0.428239 7 Li s 69 0.415387 5 Li s + 73 7.098651 5 Li s 131 -6.476380 7 Li s + 75 -1.612577 5 Li py 74 -1.562491 5 Li px + 76 1.521369 5 Li pz 133 1.511183 7 Li py + 134 1.497863 7 Li pz 132 -1.412846 7 Li px + 69 0.433273 5 Li s 127 -0.401575 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.261201D-02 - MO Center= -2.1D-03, -3.1D+00, -1.6D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.249330D-02 + MO Center= -2.3D-01, -2.9D+00, 9.0D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.180536 1 Li s 73 -9.034771 5 Li s - 102 8.781415 6 Li s 131 -8.782622 7 Li s - 16 2.330582 1 Li py 104 2.319860 6 Li py - 74 1.379008 5 Li px 134 1.354855 7 Li pz - 76 -1.342429 5 Li pz 132 -1.277205 7 Li px + 14 9.164485 1 Li s 131 -9.174129 7 Li s + 102 8.872741 6 Li s 73 -8.692425 5 Li s + 16 2.314179 1 Li py 104 2.318229 6 Li py + 134 1.446556 7 Li pz 132 -1.366441 7 Li px + 74 1.312143 5 Li px 76 -1.279676 5 Li pz - Vector 21 Occ=0.000000D+00 E=-3.870141D-02 - MO Center= -1.1D-01, -2.0D+00, -1.2D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.870692D-02 + MO Center= -8.5D-02, -2.0D+00, -9.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.494495 5 Li s 131 -11.483687 7 Li s - 75 -2.627515 5 Li py 133 2.618397 7 Li py - 17 2.178822 1 Li pz 15 -2.146949 1 Li px - 105 2.123390 6 Li pz 103 -2.090034 6 Li px - 134 0.595285 7 Li pz 74 -0.572853 5 Li px + 73 11.858385 5 Li s 131 -11.849672 7 Li s + 75 -2.666616 5 Li py 133 2.659488 7 Li py + 17 2.189065 1 Li pz 15 -2.152064 1 Li px + 105 2.148396 6 Li pz 103 -2.110539 6 Li px + 134 0.678025 7 Li pz 74 -0.656799 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.765037D-02 - MO Center= 4.5D-02, 6.9D-01, 4.7D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.738262D-02 + MO Center= 3.2D-02, 6.8D-01, 3.5D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.164066 7 Li px 74 1.156249 5 Li px - 76 1.147583 5 Li pz 134 -1.139937 7 Li pz - 103 0.282596 6 Li px 105 -0.283172 6 Li pz - 17 0.202749 1 Li pz 15 -0.200562 1 Li px - 13 -0.176246 1 Li pz 11 0.173640 1 Li px + 132 -1.159825 7 Li px 74 1.150033 5 Li px + 76 1.140527 5 Li pz 134 -1.130413 7 Li pz + 105 -0.274024 6 Li pz 103 0.267369 6 Li px + 17 0.216672 1 Li pz 15 -0.212439 1 Li px + 13 -0.175335 1 Li pz 11 0.172451 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.727663D-02 - MO Center= -2.9D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.694969D-02 + MO Center= -2.0D-01, 1.0D+00, -1.9D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.187170 1 Li s 73 -6.197179 5 Li s - 131 -6.185718 7 Li s 102 5.160806 6 Li s - 75 1.785659 5 Li py 133 1.774597 7 Li py - 15 1.588917 1 Li px 17 1.568555 1 Li pz - 103 -1.202179 6 Li px 105 -1.181319 6 Li pz + 14 7.269003 1 Li s 73 -6.554523 5 Li s + 131 -6.553827 7 Li s 102 5.802353 6 Li s + 75 1.845662 5 Li py 133 1.835055 7 Li py + 15 1.570274 1 Li px 17 1.548482 1 Li pz + 103 -1.289615 6 Li px 105 -1.265642 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.657697D-02 - MO Center= 2.5D-01, -3.1D+00, 2.4D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.633357D-02 + MO Center= 1.6D-01, -3.1D+00, 1.4D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.164676 6 Li s 14 -11.906655 1 Li s - 104 2.304694 6 Li py 103 -2.286996 6 Li px - 105 -2.244019 6 Li pz 15 -2.113092 1 Li px - 17 -2.091251 1 Li pz 16 -1.988273 1 Li py - 150 -0.717154 8 H s 98 0.693850 6 Li s + 102 -12.830500 6 Li s 14 11.917089 1 Li s + 104 -2.281185 6 Li py 103 2.227750 6 Li px + 105 2.175774 6 Li pz 15 2.124891 1 Li px + 17 2.098698 1 Li pz 16 1.998236 1 Li py + 150 0.721108 8 H s 98 -0.702789 6 Li s - Vector 25 Occ=0.000000D+00 E=-3.088741D-02 - MO Center= 1.1D-02, -1.2D+00, 3.8D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.068756D-02 + MO Center= -7.5D-03, -1.2D+00, -1.2D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.468781 6 Li pz 103 -4.385716 6 Li px - 17 -4.362025 1 Li pz 15 4.296043 1 Li px - 74 2.989833 5 Li px 132 -2.999557 7 Li px - 76 2.950416 5 Li pz 134 -2.949163 7 Li pz - 101 0.321467 6 Li pz 13 -0.318539 1 Li pz + 105 4.455447 6 Li pz 17 -4.390339 1 Li pz + 103 -4.381770 6 Li px 15 4.323492 1 Li px + 74 2.983781 5 Li px 132 -2.957981 7 Li px + 134 -2.935794 7 Li pz 76 2.908998 5 Li pz + 101 0.332440 6 Li pz 13 -0.327918 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.036347D-02 - MO Center= 2.8D-02, 1.7D+00, 1.1D-01, r^2= 6.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.022499D-02 + MO Center= 7.2D-02, 1.7D+00, 4.5D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 13.964736 1 Li s 73 -13.553034 5 Li s - 131 -13.340938 7 Li s 102 13.270468 6 Li s - 75 2.955185 5 Li py 133 2.964256 7 Li py - 104 2.083301 6 Li py 16 1.950324 1 Li py - 10 -1.117469 1 Li s 98 -1.112482 6 Li s + 14 14.011640 1 Li s 131 -13.683498 7 Li s + 73 -13.598193 5 Li s 102 13.621723 6 Li s + 75 2.982163 5 Li py 133 2.965427 7 Li py + 104 2.133605 6 Li py 16 2.006648 1 Li py + 10 -1.162208 1 Li s 98 -1.150580 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.002809D-02 - MO Center= -5.9D-03, -5.1D-01, -1.0D-02, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.975556D-02 + MO Center= -9.3D-03, -5.2D-01, -1.1D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.884824 1 Li py 104 5.653164 6 Li py - 14 5.357823 1 Li s 102 -5.360618 6 Li s - 103 3.633325 6 Li px 105 3.593597 6 Li pz - 15 3.419444 1 Li px 17 3.342729 1 Li pz - 74 -2.716848 5 Li px 132 -2.720564 7 Li px + 14 5.979115 1 Li s 102 -5.971122 6 Li s + 16 -5.885634 1 Li py 104 5.626360 6 Li py + 103 3.694625 6 Li px 105 3.663680 6 Li pz + 15 3.491676 1 Li px 17 3.408069 1 Li pz + 74 -2.694470 5 Li px 132 -2.702410 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.954556D-02 - MO Center= 4.4D-02, 3.6D-01, -2.4D-02, r^2= 8.1D+01 + Vector 28 Occ=0.000000D+00 E=-2.942246D-02 + MO Center= -2.9D-03, 2.9D-01, 3.4D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.870576 5 Li s 131 -17.946185 7 Li s - 76 4.171734 5 Li pz 132 -4.102663 7 Li px - 134 4.114725 7 Li pz 74 -4.057684 5 Li px - 133 -1.244809 7 Li py 75 1.223690 5 Li py - 127 0.718673 7 Li s 69 -0.713863 5 Li s + 73 18.427990 5 Li s 131 -18.340662 7 Li s + 76 4.204506 5 Li pz 132 -4.128535 7 Li px + 134 4.124075 7 Li pz 74 -4.068920 5 Li px + 133 -1.110000 7 Li py 75 1.049692 5 Li py + 69 -0.742313 5 Li s 127 0.742169 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.641945D-02 - MO Center= 1.1D-02, 1.3D+00, 1.3D-02, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.655811D-02 + MO Center= 2.0D-02, 1.4D+00, 2.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -24.148986 5 Li s 102 24.138404 6 Li s - 131 -24.120026 7 Li s 14 23.035847 1 Li s - 75 4.750877 5 Li py 133 4.709371 7 Li py - 104 3.265856 6 Li py 16 3.171555 1 Li py - 134 3.166050 7 Li pz 74 3.092633 5 Li px + 73 -25.850612 5 Li s 131 -25.850862 7 Li s + 102 25.554432 6 Li s 14 25.120078 1 Li s + 75 4.987076 5 Li py 133 4.953560 7 Li py + 104 3.585715 6 Li py 16 3.515549 1 Li py + 134 3.340193 7 Li pz 74 3.264319 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.124664D-02 - MO Center= -2.1D-02, 2.7D-01, -1.8D-02, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.101420D-02 + MO Center= -8.9D-03, 2.6D-01, -7.7D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 100.953880 1 Li s 102 -100.531999 6 Li s - 15 12.614865 1 Li px 17 12.451096 1 Li pz - 103 12.351979 6 Li px 105 12.123573 6 Li pz - 104 -6.866147 6 Li py 16 6.116833 1 Li py - 74 3.413629 5 Li px 132 3.375324 7 Li px + 14 102.352644 1 Li s 102 -102.344483 6 Li s + 15 12.750115 1 Li px 17 12.576606 1 Li pz + 103 12.519851 6 Li px 105 12.283571 6 Li pz + 104 -7.007304 6 Li py 16 6.089989 1 Li py + 74 3.402437 5 Li px 132 3.404564 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.760597D-02 - MO Center= -4.3D-02, -3.2D+00, 1.7D-02, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-1.789238D-02 + MO Center= -3.5D-02, -3.3D+00, -5.7D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.612488 6 Li s 73 -41.758086 5 Li s - 14 39.732765 1 Li s 131 -39.452024 7 Li s - 104 8.217574 6 Li py 16 7.720238 1 Li py - 75 5.987693 5 Li py 133 5.533097 7 Li py - 15 4.178677 1 Li px 105 -4.153992 6 Li pz + 102 41.199553 6 Li s 14 39.994905 1 Li s + 73 -39.916278 5 Li s 131 -40.081709 7 Li s + 104 8.104186 6 Li py 16 7.715857 1 Li py + 75 5.614388 5 Li py 133 5.605895 7 Li py + 15 4.139213 1 Li px 17 4.129852 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.735088D-02 - MO Center= -1.0D-02, -1.6D+00, -9.2D-02, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-1.761977D-02 + MO Center= -3.9D-02, -1.4D+00, -4.0D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -41.727244 7 Li s 73 39.579763 5 Li s - 133 7.629133 7 Li py 75 -7.362492 5 Li py - 17 5.135086 1 Li pz 103 -5.009893 6 Li px - 15 -4.853498 1 Li px 105 4.861957 6 Li pz - 134 4.005961 7 Li pz 74 -3.717686 5 Li px + 73 42.612154 5 Li s 131 -42.483608 7 Li s + 75 -7.738297 5 Li py 133 7.679809 7 Li py + 17 5.134423 1 Li pz 105 5.101470 6 Li pz + 15 -5.060942 1 Li px 103 -5.002186 6 Li px + 134 4.225775 7 Li pz 74 -4.134945 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.174461D-02 - MO Center= -1.8D-02, 4.3D-01, -1.6D-02, r^2= 7.0D+01 + Vector 33 Occ=0.000000D+00 E=-1.219998D-02 + MO Center= -1.2D-02, 1.9D-01, -1.2D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.886172 5 Li s 131 -40.970025 7 Li s - 134 6.977876 7 Li pz 76 6.898436 5 Li pz - 74 -6.841367 5 Li px 132 -6.816124 7 Li px - 75 -3.835899 5 Li py 133 3.777658 7 Li py - 69 2.296134 5 Li s 127 -2.296340 7 Li s + 73 38.159162 5 Li s 131 -38.133961 7 Li s + 134 6.725219 7 Li pz 74 -6.605966 5 Li px + 76 6.632261 5 Li pz 132 -6.539816 7 Li px + 75 -3.349358 5 Li py 133 3.278320 7 Li py + 69 2.355797 5 Li s 127 -2.356280 7 Li s - Vector 34 Occ=0.000000D+00 E=-8.596133D-03 - MO Center= -8.5D-02, -4.6D-01, -8.4D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.365684D-03 + MO Center= -6.6D-02, -4.4D-01, -6.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.064301 1 Li s 102 -10.047727 6 Li s - 150 -6.410876 8 H s 43 6.252913 3 H s - 10 -3.901660 1 Li s 98 3.456550 6 Li s - 16 2.293063 1 Li py 104 -1.992368 6 Li py - 12 -1.439076 1 Li py 15 1.387418 1 Li px + 14 12.202344 1 Li s 102 -10.811588 6 Li s + 150 -6.443590 8 H s 43 6.327268 3 H s + 10 -3.920654 1 Li s 98 3.525656 6 Li s + 16 2.199913 1 Li py 104 -2.030061 6 Li py + 12 -1.426256 1 Li py 15 1.433018 1 Li px - Vector 35 Occ=0.000000D+00 E=-5.239942D-03 - MO Center= 2.6D-02, 1.6D-01, 2.5D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.020516D-03 + MO Center= 1.3D-03, 1.7D-01, 3.3D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.722158 6 Li pz 103 -3.679858 6 Li px - 17 -3.645108 1 Li pz 15 3.626875 1 Li px - 74 2.939866 5 Li px 134 -2.854254 7 Li pz - 132 -2.821741 7 Li px 76 2.732732 5 Li pz - 99 1.378199 6 Li px 101 -1.376800 6 Li pz + 105 3.781928 6 Li pz 17 -3.734353 1 Li pz + 103 -3.681419 6 Li px 15 3.625338 1 Li px + 134 -2.877168 7 Li pz 74 2.853146 5 Li px + 76 2.822786 5 Li pz 132 -2.801716 7 Li px + 101 -1.403982 6 Li pz 13 1.359413 1 Li pz - Vector 36 Occ=0.000000D+00 E=-4.836205D-03 - MO Center= 4.9D-02, 2.9D-01, 5.8D-02, r^2= 5.2D+01 + Vector 36 Occ=0.000000D+00 E=-5.013276D-03 + MO Center= 5.4D-02, 3.7D-01, 4.7D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.555862 1 Li s 73 -21.898927 5 Li s - 131 -21.933913 7 Li s 102 21.335354 6 Li s - 98 -7.023490 6 Li s 10 -6.596981 1 Li s - 33 4.297761 2 H s 53 4.305482 4 H s - 104 4.190057 6 Li py 69 4.161217 5 Li s + 14 21.432387 1 Li s 73 -20.948006 5 Li s + 131 -20.938798 7 Li s 102 20.501574 6 Li s + 98 -6.935051 6 Li s 10 -6.604989 1 Li s + 33 4.289336 2 H s 53 4.276610 4 H s + 69 4.191601 5 Li s 127 4.166918 7 Li s - Vector 37 Occ=0.000000D+00 E=-3.639750D-03 - MO Center= 3.6D-02, 2.0D+00, 5.0D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-3.385526D-03 + MO Center= 4.6D-02, 2.1D+00, 6.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.736573 5 Li s 127 -7.739625 7 Li s - 33 4.050362 2 H s 53 -4.025683 4 H s - 71 -2.870747 5 Li py 129 2.850282 7 Li py - 130 2.326041 7 Li pz 70 -2.274686 5 Li px - 72 2.185885 5 Li pz 128 -2.165150 7 Li px + 69 7.675269 5 Li s 127 -7.688792 7 Li s + 53 -4.079870 4 H s 33 4.058473 2 H s + 131 2.938575 7 Li s 71 -2.873564 5 Li py + 73 -2.875096 5 Li s 129 2.851888 7 Li py + 130 2.306794 7 Li pz 70 -2.253933 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.104132D-03 - MO Center= -1.3D-02, 1.5D-01, -2.2D-02, r^2= 4.6D+01 + Vector 38 Occ=0.000000D+00 E=-9.314531D-04 + MO Center= -4.5D-03, 1.5D-01, -4.0D-04, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.293833 5 Li s 127 5.262674 7 Li s - 33 -3.160604 2 H s 53 -3.175945 4 H s - 14 2.396044 1 Li s 43 -2.079888 3 H s - 150 -1.967443 8 H s 130 -1.801387 7 Li pz - 70 -1.774443 5 Li px 72 1.771135 5 Li pz + 69 5.235066 5 Li s 127 5.241332 7 Li s + 33 -3.271092 2 H s 53 -3.267421 4 H s + 14 2.520202 1 Li s 43 -2.070340 3 H s + 150 -1.986629 8 H s 102 1.958418 6 Li s + 131 -1.928342 7 Li s 73 -1.908597 5 Li s - Vector 39 Occ=0.000000D+00 E= 5.484968D-04 - MO Center= -3.8D-03, -3.4D-01, -7.1D-03, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 7.905024D-04 + MO Center= -7.9D-03, -3.5D-01, -9.4D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.461421 1 Li s 102 -11.264882 6 Li s - 16 -4.122945 1 Li py 104 3.894106 6 Li py - 103 3.798736 6 Li px 105 3.752525 6 Li pz - 15 3.668951 1 Li px 17 3.593238 1 Li pz - 98 2.270778 6 Li s 10 -2.095276 1 Li s + 14 12.561069 1 Li s 102 -12.543218 6 Li s + 16 -4.146602 1 Li py 103 3.954639 6 Li px + 105 3.912020 6 Li pz 104 3.857213 6 Li py + 15 3.819335 1 Li px 17 3.737536 1 Li pz + 98 2.206121 6 Li s 10 -2.080102 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.388934D-02 - MO Center= 5.6D-02, -2.4D-01, 5.4D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.421379D-02 + MO Center= 2.9D-02, -1.9D-01, 2.8D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.277932 1 Li s 102 -90.433086 6 Li s - 10 17.156792 1 Li s 98 -15.170761 6 Li s - 15 11.924138 1 Li px 17 11.769324 1 Li pz - 103 10.862596 6 Li px 105 10.650404 6 Li pz - 16 7.191031 1 Li py 104 -6.875405 6 Li py + 14 99.002185 1 Li s 102 -94.820688 6 Li s + 10 17.305171 1 Li s 98 -16.259683 6 Li s + 15 11.979599 1 Li px 17 11.824892 1 Li pz + 103 11.291090 6 Li px 105 11.075586 6 Li pz + 104 -7.323307 6 Li py 16 7.045509 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.448565D-02 - MO Center= -7.5D-02, -1.9D+00, -8.3D-02, r^2= 3.8D+01 + Vector 41 Occ=0.000000D+00 E= 1.470951D-02 + MO Center= -5.8D-02, -2.1D+00, -6.7D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.187482 6 Li s 73 -22.187582 5 Li s - 131 -22.201353 7 Li s 98 8.184625 6 Li s - 69 -6.965865 5 Li s 127 -6.963767 7 Li s - 104 4.749003 6 Li py 103 -4.491379 6 Li px - 105 -4.394703 6 Li pz 14 4.225182 1 Li s + 102 32.744811 6 Li s 73 -22.244374 5 Li s + 131 -22.242538 7 Li s 14 12.787460 1 Li s + 69 -6.948991 5 Li s 127 -6.948532 7 Li s + 98 6.597313 6 Li s 104 4.101449 6 Li py + 75 3.989351 5 Li py 133 3.968156 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.532472D-02 - MO Center= 4.4D-03, -4.0D-01, 2.5D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.551813D-02 + MO Center= 3.5D-03, -4.1D-01, 1.8D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.972224 6 Li pz 13 -0.963903 1 Li pz - 99 -0.958316 6 Li px 11 0.949165 1 Li px - 105 -0.903195 6 Li pz 17 0.887691 1 Li pz - 103 0.887811 6 Li px 15 -0.872533 1 Li px - 128 0.718210 7 Li px 72 -0.709549 5 Li pz + 101 0.980995 6 Li pz 13 -0.969628 1 Li pz + 99 -0.964024 6 Li px 11 0.955737 1 Li px + 105 -0.913621 6 Li pz 17 0.906835 1 Li pz + 103 0.900829 6 Li px 15 -0.891160 1 Li px + 128 0.710301 7 Li px 72 -0.699130 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.297609D-02 - MO Center= 7.5D-03, 1.1D+00, 1.7D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.320195D-02 + MO Center= 1.4D-02, 1.2D+00, 1.3D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.117982 5 Li s 131 -18.068503 7 Li s - 33 -3.964583 2 H s 53 3.954070 4 H s - 127 3.857840 7 Li s 69 -3.830950 5 Li s - 76 3.439828 5 Li pz 134 3.424231 7 Li pz - 74 -3.374207 5 Li px 132 -3.383494 7 Li px + 73 17.705083 5 Li s 131 -17.220658 7 Li s + 127 4.136398 7 Li s 33 -4.037217 2 H s + 53 3.961233 4 H s 69 -3.919901 5 Li s + 76 3.386171 5 Li pz 74 -3.320821 5 Li px + 134 3.329793 7 Li pz 132 -3.290357 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.357225D-02 - MO Center= 1.0D-02, 8.1D-01, 1.5D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.337097D-02 + MO Center= 1.3D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.751870 1 Li s 102 18.677888 6 Li s - 73 -18.503589 5 Li s 131 -18.553298 7 Li s - 69 -7.876568 5 Li s 127 -7.861571 7 Li s - 98 5.156788 6 Li s 10 5.055351 1 Li s - 104 3.337373 6 Li py 16 3.255835 1 Li py + 14 18.162814 1 Li s 131 -18.132429 7 Li s + 102 18.024807 6 Li s 73 -17.653266 5 Li s + 69 -7.971687 5 Li s 127 -7.857896 7 Li s + 98 5.244895 6 Li s 10 5.166903 1 Li s + 71 3.220553 5 Li py 104 3.236618 6 Li py - Vector 45 Occ=0.000000D+00 E= 3.750841D-02 - MO Center= -1.1D-02, -1.1D+00, -1.6D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.756715D-02 + MO Center= -1.9D-02, -1.1D+00, -2.4D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.027606 1 Li s 102 -35.994705 6 Li s - 98 -8.886617 6 Li s 10 8.830204 1 Li s - 15 3.995440 1 Li px 17 3.936217 1 Li pz - 103 3.910680 6 Li px 105 3.834563 6 Li pz - 11 3.120561 1 Li px 13 3.080983 1 Li pz + 14 36.178960 1 Li s 102 -36.060677 6 Li s + 10 8.828792 1 Li s 98 -8.839850 6 Li s + 15 3.990374 1 Li px 17 3.936302 1 Li pz + 103 3.904735 6 Li px 105 3.835307 6 Li pz + 11 3.120202 1 Li px 13 3.081775 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.370833D-02 - MO Center= 1.6D-03, 2.3D-01, 1.9D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.348276D-02 + MO Center= 1.2D-02, 2.1D-01, 3.8D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.895709 5 Li s 131 -27.916246 7 Li s - 33 -6.012327 2 H s 53 6.006206 4 H s - 75 -4.199623 5 Li py 133 4.174087 7 Li py - 134 3.230052 7 Li pz 74 -3.156410 5 Li px - 76 3.047964 5 Li pz 132 -3.018031 7 Li px + 73 27.686491 5 Li s 131 -27.680616 7 Li s + 33 -6.124945 2 H s 53 6.131782 4 H s + 75 -4.159609 5 Li py 133 4.124928 7 Li py + 134 3.224065 7 Li pz 74 -3.155149 5 Li px + 76 3.039791 5 Li pz 132 -3.010438 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.557045D-02 - MO Center= 2.7D-02, 9.5D-01, 1.4D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.554707D-02 + MO Center= 1.2D-02, 9.0D-01, 2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.975697 5 Li s 131 -4.872290 7 Li s - 14 4.796461 1 Li s 102 4.493362 6 Li s - 43 3.976952 3 H s 150 3.803501 8 H s - 71 -1.940626 5 Li py 98 -1.940228 6 Li s - 129 -1.949130 7 Li py 10 -1.832986 1 Li s + 131 -5.240890 7 Li s 73 -5.171133 5 Li s + 14 5.038496 1 Li s 102 4.799428 6 Li s + 43 3.905778 3 H s 150 3.757958 8 H s + 98 -2.038693 6 Li s 10 -1.963384 1 Li s + 129 -1.906521 7 Li py 71 -1.894122 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.378088D-02 - MO Center= 8.7D-03, 2.1D-01, 9.3D-03, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.381876D-02 + MO Center= 1.0D-02, 2.2D-01, 1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.632775 5 Li s 127 10.631045 7 Li s - 102 -8.080984 6 Li s 14 -6.825988 1 Li s - 73 6.136190 5 Li s 131 6.154573 7 Li s - 43 -3.253080 3 H s 150 -3.167664 8 H s - 33 -2.763878 2 H s 53 -2.770281 4 H s + 69 10.674647 5 Li s 127 10.673652 7 Li s + 102 -7.971507 6 Li s 14 -7.093811 1 Li s + 73 6.220911 5 Li s 131 6.217884 7 Li s + 43 -3.259928 3 H s 150 -3.188249 8 H s + 33 -2.855082 2 H s 53 -2.855569 4 H s - Vector 49 Occ=0.000000D+00 E= 6.673719D-02 - MO Center= -1.3D-01, -2.0D+00, -1.4D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.642608D-02 + MO Center= -7.8D-02, -2.0D+00, -8.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.090119 5 Li s 131 -10.085057 7 Li s - 69 -8.101675 5 Li s 127 8.090833 7 Li s - 33 3.260021 2 H s 53 -3.259314 4 H s - 13 -2.547710 1 Li pz 11 2.508155 1 Li px - 101 -2.370224 6 Li pz 99 2.331239 6 Li px + 73 9.627944 5 Li s 131 -9.626333 7 Li s + 69 -7.927817 5 Li s 127 7.925890 7 Li s + 33 3.219224 2 H s 53 -3.219020 4 H s + 13 -2.504483 1 Li pz 11 2.465780 1 Li px + 101 -2.427674 6 Li pz 99 2.389490 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.042357D-02 - MO Center= 6.9D-02, -1.7D-01, 9.7D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.061104D-02 + MO Center= 3.6D-02, -1.6D-01, 2.6D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.287462 6 Li px 105 -2.273550 6 Li pz - 99 -2.213986 6 Li px 101 2.186787 6 Li pz - 17 2.135746 1 Li pz 15 -2.052254 1 Li px - 13 -2.024094 1 Li pz 11 1.934266 1 Li px - 132 1.732992 7 Li px 128 -1.712863 7 Li px + 105 2.269023 6 Li pz 103 -2.216754 6 Li px + 17 -2.171756 1 Li pz 101 -2.174495 6 Li pz + 15 2.153689 1 Li px 99 2.120987 6 Li px + 13 2.058897 1 Li pz 11 -2.044561 1 Li px + 132 -1.678446 7 Li px 74 1.654203 5 Li px - Vector 51 Occ=0.000000D+00 E= 7.076041D-02 - MO Center= -1.0D-02, -2.1D-01, -4.0D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.081477D-02 + MO Center= -2.6D-02, -2.3D-01, -1.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.798363 1 Li s 102 -29.461523 6 Li s - 10 -21.114451 1 Li s 98 21.040976 6 Li s - 11 -3.550021 1 Li px 100 3.513484 6 Li py - 13 -3.476328 1 Li pz 99 -3.433105 6 Li px - 101 -3.400150 6 Li pz 12 -3.314526 1 Li py + 14 30.170606 1 Li s 102 -29.974819 6 Li s + 10 -21.460439 1 Li s 98 21.428977 6 Li s + 11 -3.603378 1 Li px 13 -3.573394 1 Li pz + 99 -3.521629 6 Li px 100 3.537999 6 Li py + 101 -3.436736 6 Li pz 12 -3.294245 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.632875D-02 - MO Center= -2.0D-03, -9.1D-01, -5.9D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.613066D-02 + MO Center= -7.6D-03, -8.4D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.280161 2 H s 53 8.280400 4 H s - 102 -7.000681 6 Li s 73 6.359364 5 Li s - 131 6.341283 7 Li s 14 -5.962435 1 Li s - 69 -3.243984 5 Li s 127 -3.241331 7 Li s - 67 1.730254 5 Li py 125 1.729631 7 Li py + 33 8.606572 2 H s 53 8.609097 4 H s + 102 -4.999789 6 Li s 73 4.534167 5 Li s + 131 4.523418 7 Li s 14 -4.314201 1 Li s + 10 -1.931081 1 Li s 67 1.724571 5 Li py + 125 1.725531 7 Li py 43 -1.644681 3 H s - Vector 53 Occ=0.000000D+00 E= 7.887245D-02 - MO Center= -2.4D-02, -3.9D-01, -2.5D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.869297D-02 + MO Center= -1.9D-02, -4.2D-01, -2.1D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.227153 6 Li s 73 -21.126421 5 Li s - 131 -21.128323 7 Li s 14 20.205324 1 Li s - 69 19.111301 5 Li s 127 19.105094 7 Li s - 98 -18.927878 6 Li s 10 -17.328918 1 Li s - 43 -6.828763 3 H s 150 -6.818040 8 H s + 102 22.019389 6 Li s 73 -21.345356 5 Li s + 131 -21.344249 7 Li s 14 20.869432 1 Li s + 69 19.171670 5 Li s 127 19.172340 7 Li s + 98 -18.420812 6 Li s 10 -17.498702 1 Li s + 43 -6.750686 3 H s 150 -6.646691 8 H s - Vector 54 Occ=0.000000D+00 E= 8.005535D-02 - MO Center= -4.9D-03, -1.1D+00, -1.1D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.031914D-02 + MO Center= -9.5D-03, -1.1D+00, -1.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.220926 1 Li s 102 -14.381089 6 Li s - 10 -10.678586 1 Li s 98 8.235350 6 Li s - 43 -3.466954 3 H s 15 3.127397 1 Li px - 17 3.067701 1 Li pz 11 -2.979243 1 Li px - 13 -2.926294 1 Li pz 103 2.940486 6 Li px + 14 17.022515 1 Li s 102 -15.347805 6 Li s + 10 -10.076271 1 Li s 98 8.632992 6 Li s + 43 -3.181859 3 H s 15 3.128501 1 Li px + 17 3.073064 1 Li pz 103 3.039216 6 Li px + 105 2.999006 6 Li pz 11 -2.902400 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.205999D-02 - MO Center= 1.0D-03, -1.0D-01, -1.8D-04, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.164692D-02 + MO Center= -4.1D-04, -7.3D-02, -1.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.921025 5 Li s 131 -16.938917 7 Li s - 134 2.757043 7 Li pz 74 -2.710792 5 Li px - 33 2.693019 2 H s 53 -2.694593 4 H s - 76 2.680037 5 Li pz 132 -2.648550 7 Li px - 69 -1.663633 5 Li s 127 1.671324 7 Li s + 73 16.496185 5 Li s 131 -16.487918 7 Li s + 33 2.903671 2 H s 53 -2.912638 4 H s + 134 2.676129 7 Li pz 74 -2.628979 5 Li px + 76 2.619428 5 Li pz 132 -2.581515 7 Li px + 69 -1.821403 5 Li s 127 1.814854 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.730950D-02 - MO Center= 6.3D-03, 7.9D-01, 1.2D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.823143D-02 + MO Center= 9.0D-03, 8.0D-01, 1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.130748 5 Li s 131 -14.117894 7 Li s - 69 -8.024484 5 Li s 127 8.025693 7 Li s - 33 -4.818317 2 H s 53 4.807315 4 H s - 71 2.544282 5 Li py 129 -2.527188 7 Li py - 134 2.147101 7 Li pz 74 -2.103732 5 Li px + 73 13.761879 5 Li s 131 -13.756451 7 Li s + 69 -8.016582 5 Li s 127 8.034699 7 Li s + 33 -4.786441 2 H s 53 4.783881 4 H s + 71 2.561283 5 Li py 129 -2.547388 7 Li py + 134 2.096426 7 Li pz 75 -2.071277 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.008465D-01 - MO Center= 3.4D-03, 1.0D+00, 7.9D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.010493D-01 + MO Center= 7.5D-03, 1.1D+00, 1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.678069 3 H s 150 -9.355286 8 H s - 14 6.982482 1 Li s 102 -6.597229 6 Li s - 149 2.524848 8 H s 42 -2.460370 3 H s - 98 2.020697 6 Li s 10 -1.449281 1 Li s - 15 1.327225 1 Li px 17 1.307169 1 Li pz + 43 9.683136 3 H s 150 -9.425120 8 H s + 14 7.465841 1 Li s 102 -7.285267 6 Li s + 149 2.536246 8 H s 42 -2.487576 3 H s + 98 1.933706 6 Li s 10 -1.485584 1 Li s + 15 1.372444 1 Li px 17 1.350039 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.094927D-01 - MO Center= 2.6D-02, -1.5D-01, 2.3D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.096176D-01 + MO Center= 2.1D-02, -1.0D-01, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.331722 5 Li s 127 -10.314155 7 Li s - 14 9.744961 1 Li s 102 9.243904 6 Li s - 73 -9.128857 5 Li s 131 -9.150245 7 Li s - 33 5.788776 2 H s 53 5.795977 4 H s - 150 4.630456 8 H s 43 4.516333 3 H s + 69 10.468669 5 Li s 127 10.462044 7 Li s + 14 -9.125143 1 Li s 102 -8.738655 6 Li s + 73 8.572841 5 Li s 131 8.576161 7 Li s + 33 -5.864241 2 H s 53 -5.867095 4 H s + 150 -4.644929 8 H s 43 -4.555706 3 H s - Vector 59 Occ=0.000000D+00 E= 1.297721D-01 - MO Center= -1.8D-02, -3.7D-01, -1.9D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.303003D-01 + MO Center= -1.6D-02, -4.0D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.827665 6 Li s 14 45.448376 1 Li s - 10 9.727237 1 Li s 98 -9.663825 6 Li s - 15 5.358053 1 Li px 17 5.288723 1 Li pz - 103 5.281574 6 Li px 105 5.176742 6 Li pz - 104 -3.722697 6 Li py 6 -3.350418 1 Li s + 102 -46.389617 6 Li s 14 46.127430 1 Li s + 10 10.006026 1 Li s 98 -9.971191 6 Li s + 15 5.407960 1 Li px 17 5.339020 1 Li pz + 103 5.315515 6 Li px 105 5.212600 6 Li pz + 104 -3.758476 6 Li py 6 -3.480611 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.452429D-01 - MO Center= 5.9D-03, -6.7D-02, 4.6D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.447503D-01 + MO Center= 3.1D-03, -6.9D-02, 3.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.912399 1 Li s 73 -4.780044 5 Li s - 131 -4.779190 7 Li s 102 4.718586 6 Li s - 65 2.395893 5 Li s 123 2.393119 7 Li s - 96 -2.353114 6 Li py 8 -2.272464 1 Li py - 126 -2.123190 7 Li pz 68 2.097671 5 Li pz + 14 5.150102 1 Li s 73 -4.875257 5 Li s + 131 -4.872643 7 Li s 102 4.673898 6 Li s + 65 2.391740 5 Li s 123 2.392296 7 Li s + 96 -2.331133 6 Li py 8 -2.272231 1 Li py + 126 -2.141225 7 Li pz 66 -2.103133 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.785792D-01 - MO Center= -4.3D-03, -6.1D-01, -7.0D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.790681D-01 + MO Center= -7.0D-03, -6.3D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.043583 6 Li s 73 -8.265703 5 Li s - 131 -8.265081 7 Li s 14 8.006985 1 Li s - 69 -5.023215 5 Li s 127 -5.020261 7 Li s - 98 4.070299 6 Li s 10 3.789000 1 Li s - 100 2.357243 6 Li py 12 2.233386 1 Li py + 102 8.949973 6 Li s 14 8.499256 1 Li s + 73 -8.451058 5 Li s 131 -8.456898 7 Li s + 69 -5.085886 5 Li s 127 -5.084461 7 Li s + 98 3.942098 6 Li s 10 3.783940 1 Li s + 100 2.359660 6 Li py 12 2.255862 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.912912D-01 - MO Center= 7.2D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.910989D-01 + MO Center= 8.6D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.840806 5 Li dxy 145 -0.832095 7 Li dyz - 142 -0.819525 7 Li dxy 87 0.801596 5 Li dyz - 88 0.393121 5 Li dzz 141 -0.389616 7 Li dxx - 83 -0.355912 5 Li dxx 146 0.352346 7 Li dzz - 97 -0.298470 6 Li pz 95 0.294983 6 Li px + 84 0.839334 5 Li dxy 145 -0.829606 7 Li dyz + 142 -0.817922 7 Li dxy 87 0.800450 5 Li dyz + 88 0.395893 5 Li dzz 141 -0.392247 7 Li dxx + 83 -0.357968 5 Li dxx 146 0.354132 7 Li dzz + 97 -0.292407 6 Li pz 9 0.288990 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.075956D-01 - MO Center= -2.8D-02, -6.4D-01, -3.1D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.083376D-01 + MO Center= -2.4D-02, -6.4D-01, -2.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.680535 6 Li s 14 3.636213 1 Li s - 42 2.598064 3 H s 149 -2.574128 8 H s - 98 2.472992 6 Li s 10 -2.234069 1 Li s - 150 -1.055769 8 H s 43 1.042285 3 H s - 27 -0.767012 1 Li dyy 26 -0.751476 1 Li dxz + 102 -4.007347 6 Li s 14 3.974872 1 Li s + 42 2.601310 3 H s 149 -2.581681 8 H s + 98 2.461485 6 Li s 10 -2.279385 1 Li s + 150 -1.059451 8 H s 43 1.050551 3 H s + 114 0.779947 6 Li dxz 26 -0.775461 1 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.117620D-01 - MO Center= -8.0D-04, 3.3D-01, 2.2D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.121110D-01 + MO Center= 2.1D-03, 3.3D-01, 3.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.423287 5 Li s 131 -4.420199 7 Li s - 33 -3.830877 2 H s 53 3.829409 4 H s - 65 -0.912024 5 Li s 123 0.912299 7 Li s - 67 0.896444 5 Li py 125 -0.893425 7 Li py - 144 0.881105 7 Li dyy 86 -0.876076 5 Li dyy + 73 4.460642 5 Li s 131 -4.463210 7 Li s + 33 -3.939436 2 H s 53 3.943646 4 H s + 65 -0.939096 5 Li s 123 0.938197 7 Li s + 67 0.907318 5 Li py 125 -0.905039 7 Li py + 86 -0.878353 5 Li dyy 144 0.882720 7 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.184277D-01 - MO Center= -1.7D-02, -4.0D-01, -1.8D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.182424D-01 + MO Center= -1.4D-02, -4.0D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.649377 1 Li dyz 25 0.635432 1 Li dxy - 9 0.585511 1 Li pz 116 0.575694 6 Li dyz - 7 -0.572547 1 Li px 113 -0.571430 6 Li dxy - 97 -0.560591 6 Li pz 95 0.551620 6 Li px - 83 0.490694 5 Li dxx 88 -0.492374 5 Li dzz + 28 0.641141 1 Li dyz 25 -0.626688 1 Li dxy + 9 -0.594040 1 Li pz 7 0.585621 1 Li px + 116 -0.581106 6 Li dyz 97 0.577490 6 Li pz + 113 0.575860 6 Li dxy 95 -0.568396 6 Li px + 83 -0.490709 5 Li dxx 88 0.489360 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.340735D-01 - MO Center= 2.8D-03, -5.1D-01, 4.6D-04, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.331315D-01 + MO Center= -1.8D-04, -5.1D-01, -3.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.360885 5 Li s 131 -7.356814 7 Li s - 33 -5.247191 2 H s 53 5.247180 4 H s - 32 -2.015115 2 H s 52 2.014772 4 H s - 69 -1.785794 5 Li s 127 1.786457 7 Li s - 65 -1.594692 5 Li s 123 1.593132 7 Li s + 73 7.414901 5 Li s 131 -7.418430 7 Li s + 33 -5.358016 2 H s 53 5.367086 4 H s + 32 -2.046770 2 H s 52 2.054385 4 H s + 69 -1.871257 5 Li s 127 1.872853 7 Li s + 65 -1.648908 5 Li s 123 1.646603 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.438059D-01 - MO Center= 2.0D-02, -3.8D-01, 1.8D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.449848D-01 + MO Center= 1.6D-02, -3.6D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.398067 6 Li s 10 6.338025 1 Li s - 32 -5.790013 2 H s 52 -5.791590 4 H s - 69 -4.774587 5 Li s 127 -4.775485 7 Li s - 33 -3.023433 2 H s 53 -3.022284 4 H s - 125 -2.277903 7 Li py 67 -2.264589 5 Li py + 10 6.496751 1 Li s 98 6.506101 6 Li s + 32 -5.844730 2 H s 52 -5.843635 4 H s + 69 -4.898681 5 Li s 127 -4.893387 7 Li s + 33 -3.076756 2 H s 53 -3.076041 4 H s + 125 -2.529784 7 Li py 67 -2.516307 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.590795D-01 - MO Center= -1.9D-03, -5.5D-02, -2.5D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.584364D-01 + MO Center= -5.4D-03, -9.3D-02, -5.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.190173 5 Li s 131 -8.178147 7 Li s - 14 8.132315 1 Li s 102 8.135070 6 Li s - 65 3.445301 5 Li s 123 3.440402 7 Li s - 126 -2.659459 7 Li pz 66 -2.608500 5 Li px - 68 2.593222 5 Li pz 96 -2.565569 6 Li py + 14 8.110547 1 Li s 73 -8.048346 5 Li s + 131 -8.049759 7 Li s 102 7.893268 6 Li s + 65 3.430224 5 Li s 123 3.431189 7 Li s + 126 -2.818221 7 Li pz 66 -2.763903 5 Li px + 68 2.737361 5 Li pz 124 2.703753 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.692058D-01 - MO Center= -3.8D-02, -9.3D-01, -4.2D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.687642D-01 + MO Center= -2.1D-02, -9.3D-01, -2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.533107 1 Li s 102 -30.543354 6 Li s - 6 -7.474854 1 Li s 94 7.439887 6 Li s - 7 -5.967380 1 Li px 9 -5.881659 1 Li pz - 95 -5.886010 6 Li px 97 -5.783688 6 Li pz - 15 3.382277 1 Li px 17 3.339009 1 Li pz + 14 30.883575 1 Li s 102 -30.922319 6 Li s + 6 -7.662259 1 Li s 94 7.653228 6 Li s + 7 -6.043570 1 Li px 9 -5.955595 1 Li pz + 95 -5.976253 6 Li px 97 -5.870029 6 Li pz + 15 3.406989 1 Li px 17 3.363845 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.717499D-01 - MO Center= 1.1D-02, 9.7D-02, 1.1D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.712968D-01 + MO Center= -1.8D-03, 1.0D-01, -1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.910297 5 Li s 127 6.910275 7 Li s - 10 -3.114369 1 Li s 98 -2.878154 6 Li s - 102 -2.732915 6 Li s 33 -2.599590 2 H s - 53 -2.600219 4 H s 43 -2.399691 3 H s - 150 -2.315009 8 H s 32 -1.722555 2 H s + 69 6.717872 5 Li s 127 6.717539 7 Li s + 10 -2.843538 1 Li s 33 -2.706156 2 H s + 53 -2.707835 4 H s 98 -2.712587 6 Li s + 43 -2.321295 3 H s 150 -2.238229 8 H s + 102 -2.102091 6 Li s 32 -1.904586 2 H s - Vector 71 Occ=0.000000D+00 E= 2.817301D-01 - MO Center= -1.2D-02, 7.4D-01, -7.5D-03, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.809104D-01 + MO Center= 6.5D-03, 7.9D-01, 1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.711861 5 Li s 131 -5.704856 7 Li s - 69 3.995056 5 Li s 127 -3.996355 7 Li s - 33 -1.952924 2 H s 53 1.955645 4 H s - 72 1.715248 5 Li pz 128 -1.692386 7 Li px - 130 1.568975 7 Li pz 70 -1.540765 5 Li px + 73 5.726368 5 Li s 131 -5.728941 7 Li s + 69 3.955429 5 Li s 127 -3.956835 7 Li s + 33 -2.056309 2 H s 53 2.055521 4 H s + 72 1.671221 5 Li pz 128 -1.646298 7 Li px + 130 1.636004 7 Li pz 70 -1.607704 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.832727D-01 - MO Center= 2.0D-02, -6.0D-01, 1.6D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.842864D-01 + MO Center= -2.2D-03, -6.6D-01, -5.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.175024 5 Li s 131 -1.161460 7 Li s - 24 1.014452 1 Li dxx 29 -1.013648 1 Li dzz - 112 1.002384 6 Li dxx 117 -1.002713 6 Li dzz - 69 0.812096 5 Li s 127 -0.797138 7 Li s - 70 -0.705292 5 Li px 130 0.701058 7 Li pz + 117 -1.042457 6 Li dzz 24 1.036765 1 Li dxx + 112 1.041134 6 Li dxx 29 -1.035416 1 Li dzz + 70 -0.472833 5 Li px 130 0.469000 7 Li pz + 141 0.361749 7 Li dxx 88 -0.359201 5 Li dzz + 146 -0.339408 7 Li dzz 9 -0.336778 1 Li pz - Vector 73 Occ=0.000000D+00 E= 3.022420D-01 - MO Center= -5.9D-03, 5.5D-01, -3.5D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.018640D-01 + MO Center= -2.6D-03, 5.3D-01, -2.2D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.206084 1 Li s 73 -7.364207 5 Li s - 131 -7.353372 7 Li s 102 6.121703 6 Li s - 65 4.266982 5 Li s 123 4.262933 7 Li s - 96 -3.529464 6 Li py 8 -3.476039 1 Li py - 33 -3.208257 2 H s 53 -3.204775 4 H s + 14 7.762981 1 Li s 73 -7.286591 5 Li s + 131 -7.282279 7 Li s 102 6.408083 6 Li s + 65 4.277380 5 Li s 123 4.276241 7 Li s + 96 -3.563325 6 Li py 8 -3.506671 1 Li py + 126 -3.277670 7 Li pz 66 -3.215620 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.118114D-01 - MO Center= 2.4D-02, 1.2D-01, 2.5D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.115173D-01 + MO Center= 2.1D-02, 1.3D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.669903 6 Li s 14 17.762385 1 Li s - 94 3.632465 6 Li s 6 -3.356185 1 Li s - 95 -3.217774 6 Li px 97 -3.163553 6 Li pz - 7 -3.090389 1 Li px 9 -3.042044 1 Li pz - 114 2.338127 6 Li dxz 26 -2.313426 1 Li dxz + 102 -17.932737 6 Li s 14 17.293458 1 Li s + 94 3.578811 6 Li s 6 -3.357269 1 Li s + 95 -3.114702 6 Li px 97 -3.062327 6 Li pz + 7 -3.017947 1 Li px 9 -2.970794 1 Li pz + 26 -2.291679 1 Li dxz 114 2.294192 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.238799D-01 - MO Center= -2.5D-02, -2.4D-01, -2.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.246487D-01 + MO Center= -2.2D-02, -2.5D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.631352 1 Li s 102 -14.682885 6 Li s - 98 7.398642 6 Li s 10 -7.281596 1 Li s - 149 -2.718960 8 H s 42 2.609296 3 H s - 6 -2.445230 1 Li s 7 -2.384265 1 Li px - 9 -2.354366 1 Li pz 95 -2.364707 6 Li px + 102 -15.399641 6 Li s 14 15.294862 1 Li s + 98 7.449809 6 Li s 10 -7.316952 1 Li s + 149 -2.630286 8 H s 6 -2.542262 1 Li s + 42 2.545099 3 H s 7 -2.458990 1 Li px + 95 -2.448812 6 Li px 9 -2.424383 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.338576D-01 - MO Center= -2.2D-03, -2.8D-01, -2.1D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.345740D-01 + MO Center= -4.5D-03, -2.9D-01, -5.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.048817 5 Li s 131 -11.036956 7 Li s - 97 -3.009371 6 Li pz 95 2.965813 6 Li px - 9 -2.945107 1 Li pz 7 2.906475 1 Li px - 32 2.438885 2 H s 52 -2.442056 4 H s - 67 2.279908 5 Li py 125 -2.254646 7 Li py + 73 10.743358 5 Li s 131 -10.737559 7 Li s + 97 -2.950246 6 Li pz 9 -2.922518 1 Li pz + 95 2.900839 6 Li px 7 2.875399 1 Li px + 32 2.321944 2 H s 52 -2.323739 4 H s + 67 2.282041 5 Li py 125 -2.260364 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.366259D-01 - MO Center= 1.3D-02, -1.0D-02, 1.3D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.367956D-01 + MO Center= 1.3D-02, 1.8D-02, 1.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.323378 1 Li s 73 -4.855608 5 Li s - 131 -4.847578 7 Li s 69 4.634345 5 Li s - 127 4.625034 7 Li s 102 4.587521 6 Li s - 10 -3.901744 1 Li s 43 -3.582846 3 H s - 98 -3.501744 6 Li s 150 -3.375921 8 H s + 14 5.021661 1 Li s 69 4.682124 5 Li s + 127 4.685829 7 Li s 73 -4.563687 5 Li s + 131 -4.577362 7 Li s 102 4.333135 6 Li s + 10 -3.960590 1 Li s 43 -3.655082 3 H s + 98 -3.492838 6 Li s 150 -3.461943 8 H s - Vector 78 Occ=0.000000D+00 E= 3.505741D-01 - MO Center= -3.4D-04, 9.1D-01, 5.2D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.493570D-01 + MO Center= 8.8D-03, 9.3D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.949553 5 Li s 131 -6.946613 7 Li s - 32 -5.716842 2 H s 52 5.715197 4 H s - 67 3.876022 5 Li py 125 -3.867302 7 Li py - 65 -3.705734 5 Li s 123 3.705465 7 Li s - 69 -2.436159 5 Li s 127 2.438479 7 Li s + 73 6.818276 5 Li s 131 -6.826720 7 Li s + 32 -5.854442 2 H s 52 5.854422 4 H s + 67 3.920467 5 Li py 125 -3.915885 7 Li py + 65 -3.763912 5 Li s 123 3.764350 7 Li s + 69 -2.369516 5 Li s 127 2.366098 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.649929D-01 - MO Center= -5.5D-02, -4.2D-01, -4.3D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.656321D-01 + MO Center= -3.3D-02, -4.8D-01, -3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.823624 7 Li s 73 7.738013 5 Li s - 69 -3.783422 5 Li s 127 3.771839 7 Li s - 65 -2.383166 5 Li s 123 2.387272 7 Li s - 68 -1.831339 5 Li pz 124 1.799781 7 Li px - 126 -1.763788 7 Li pz 66 1.734961 5 Li px + 73 7.815393 5 Li s 131 -7.758808 7 Li s + 69 -3.756463 5 Li s 127 3.762219 7 Li s + 65 -2.417540 5 Li s 123 2.418426 7 Li s + 68 -1.815155 5 Li pz 124 1.794197 7 Li px + 126 -1.787571 7 Li pz 66 1.753596 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.673276D-01 - MO Center= 1.1D-02, -2.7D-01, -2.1D-04, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.678330D-01 + MO Center= 2.1D-03, -3.0D-01, 3.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.346147 6 Li s 14 7.885110 1 Li s - 73 -7.923428 5 Li s 131 -7.839723 7 Li s - 33 3.391135 2 H s 53 3.403363 4 H s - 32 -3.081831 2 H s 52 -3.070655 4 H s - 98 -2.768271 6 Li s 67 -2.595214 5 Li py + 102 8.821675 6 Li s 14 8.558863 1 Li s + 73 -8.415072 5 Li s 131 -8.449172 7 Li s + 33 3.364236 2 H s 53 3.358362 4 H s + 32 -3.068848 2 H s 52 -3.075888 4 H s + 67 -2.834803 5 Li py 125 -2.841696 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.729869D-01 - MO Center= 2.2D-02, 5.4D-01, 8.1D-03, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 3.732307D-01 + MO Center= 1.5D-02, -6.2D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.477752 6 Li s 14 7.146469 1 Li s - 131 -7.113646 7 Li s 73 -7.006596 5 Li s - 42 2.945066 3 H s 149 2.917797 8 H s - 125 -2.130452 7 Li py 67 -2.117450 5 Li py - 6 -1.609553 1 Li s 94 -1.595677 6 Li s + 101 -1.224808 6 Li pz 99 1.205674 6 Li px + 13 1.174270 1 Li pz 11 -1.156758 1 Li px + 9 -1.137029 1 Li pz 7 1.118857 1 Li px + 97 1.047192 6 Li pz 95 -1.030695 6 Li px + 105 0.993758 6 Li pz 103 -0.980539 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.731897D-01 - MO Center= 2.8D-02, -5.9D-01, 4.1D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.745137D-01 + MO Center= 1.4D-02, 5.8D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.226067 6 Li px 101 -1.230123 6 Li pz - 7 1.193818 1 Li px 13 1.137497 1 Li pz - 11 -1.127541 1 Li px 9 -1.090169 1 Li pz - 73 1.089402 5 Li s 105 1.069278 6 Li pz - 95 -1.057690 6 Li px 97 0.955645 6 Li pz + 102 6.728565 6 Li s 14 6.594282 1 Li s + 73 -6.424346 5 Li s 131 -6.436996 7 Li s + 42 2.664939 3 H s 149 2.665051 8 H s + 67 -1.796248 5 Li py 125 -1.801904 7 Li py + 32 1.774258 2 H s 52 1.763004 4 H s - Vector 83 Occ=0.000000D+00 E= 3.871741D-01 - MO Center= -1.2D-02, -1.9D-01, -1.5D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.874745D-01 + MO Center= -1.2D-02, -2.5D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.290462 1 Li s 102 -12.167310 6 Li s - 10 2.412021 1 Li s 98 -2.280853 6 Li s - 15 1.957109 1 Li px 103 1.953168 6 Li px - 17 1.923334 1 Li pz 105 1.918508 6 Li pz - 12 1.755235 1 Li py 100 -1.721818 6 Li py + 14 12.751726 1 Li s 102 -12.669863 6 Li s + 10 2.165296 1 Li s 98 -2.096749 6 Li s + 15 2.009819 1 Li px 103 2.007813 6 Li px + 17 1.976881 1 Li pz 105 1.977909 6 Li pz + 12 1.747082 1 Li py 100 -1.731499 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.962019D-01 - MO Center= -9.3D-03, -4.3D-01, -1.1D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.965034D-01 + MO Center= -9.3D-03, -4.0D-01, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.293464 2 H s 53 3.289641 4 H s - 6 2.413719 1 Li s 94 2.362029 6 Li s - 102 -2.358430 6 Li s 14 -1.817266 1 Li s - 73 1.746981 5 Li s 131 1.755141 7 Li s - 42 1.391862 3 H s 24 -1.374860 1 Li dxx + 33 3.338938 2 H s 53 3.342221 4 H s + 6 2.387878 1 Li s 94 2.339784 6 Li s + 102 -2.253373 6 Li s 14 -1.920896 1 Li s + 73 1.753544 5 Li s 131 1.749148 7 Li s + 42 1.380488 3 H s 24 -1.361390 1 Li dxx - Vector 85 Occ=0.000000D+00 E= 4.008575D-01 - MO Center= -2.1D-02, -1.2D+00, -2.8D-02, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.012508D-01 + MO Center= -2.1D-02, -1.2D+00, -2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.765092 1 Li s 98 -9.802732 6 Li s - 11 2.577336 1 Li px 99 2.546810 6 Li px - 8 2.526702 1 Li py 13 2.533490 1 Li pz - 101 2.506280 6 Li pz 96 -2.458610 6 Li py - 94 -2.331310 6 Li s 6 2.192169 1 Li s + 10 9.987131 1 Li s 98 -10.017210 6 Li s + 11 2.611253 1 Li px 99 2.588048 6 Li px + 8 2.568805 1 Li py 13 2.568719 1 Li pz + 101 2.545532 6 Li pz 96 -2.497167 6 Li py + 94 -2.217334 6 Li s 6 2.131066 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.098216D-01 - MO Center= -1.2D-02, -2.3D-01, -1.3D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.102266D-01 + MO Center= -6.9D-03, -2.2D-01, -6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.185600 2 H s 52 -6.179789 4 H s - 33 -2.278338 2 H s 53 2.278687 4 H s - 9 -2.260550 1 Li pz 7 2.221408 1 Li px - 97 -2.222801 6 Li pz 95 2.188004 6 Li px - 73 1.538960 5 Li s 131 -1.539418 7 Li s + 32 6.243277 2 H s 52 -6.249430 4 H s + 9 -2.258902 1 Li pz 7 2.224064 1 Li px + 97 -2.227081 6 Li pz 33 -2.196923 2 H s + 53 2.191506 4 H s 95 2.189095 6 Li px + 73 1.357955 5 Li s 131 -1.353190 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.218504D-01 - MO Center= 5.6D-03, 5.8D-01, 1.4D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.212575D-01 + MO Center= 8.3D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.755875 5 Li px 124 -1.728063 7 Li px - 126 -1.733722 7 Li pz 68 1.697706 5 Li pz - 28 -1.215649 1 Li dyz 116 1.214264 6 Li dyz - 25 1.197642 1 Li dxy 113 -1.191678 6 Li dxy - 97 1.173683 6 Li pz 95 -1.155538 6 Li px + 66 1.757383 5 Li px 124 -1.734866 7 Li px + 126 -1.729072 7 Li pz 68 1.706188 5 Li pz + 116 1.234666 6 Li dyz 28 -1.214722 1 Li dyz + 113 -1.214224 6 Li dxy 25 1.196656 1 Li dxy + 97 1.197356 6 Li pz 95 -1.177854 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.274359D-01 - MO Center= -1.3D-02, -4.1D-01, -1.4D-02, r^2= 8.9D+00 + Vector 88 Occ=0.000000D+00 E= 4.287819D-01 + MO Center= -9.2D-03, -3.5D-01, -1.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.668576 2 H s 52 -4.670085 4 H s - 73 -3.483343 5 Li s 131 3.483776 7 Li s - 33 3.355675 2 H s 53 -3.354671 4 H s - 67 -2.157632 5 Li py 125 2.156890 7 Li py - 86 1.727403 5 Li dyy 144 -1.720603 7 Li dyy + 32 4.467502 2 H s 52 -4.480509 4 H s + 73 -3.630775 5 Li s 131 3.644797 7 Li s + 33 3.456904 2 H s 53 -3.458201 4 H s + 67 -2.146483 5 Li py 125 2.139211 7 Li py + 86 1.699184 5 Li dyy 144 -1.683762 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.327097D-01 - MO Center= 1.7D-01, -3.8D-02, 1.6D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.324165D-01 + MO Center= 8.7D-02, -1.9D-02, 8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.115654 8 H s 14 3.440751 1 Li s - 42 -3.196931 3 H s 98 -2.905651 6 Li s - 102 -2.695366 6 Li s 69 2.455461 5 Li s - 127 2.458154 7 Li s 150 -2.137020 8 H s - 66 -1.816975 5 Li px 126 -1.785964 7 Li pz + 149 3.958499 8 H s 14 3.675571 1 Li s + 42 -3.488960 3 H s 102 -3.239570 6 Li s + 98 -2.061738 6 Li s 66 -1.801883 5 Li px + 126 -1.775236 7 Li pz 124 -1.639310 7 Li px + 68 -1.608295 5 Li pz 150 -1.522255 8 H s - Vector 90 Occ=0.000000D+00 E= 4.336639D-01 - MO Center= -1.5D-01, 4.6D-01, -1.4D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.340645D-01 + MO Center= -7.2D-02, 4.4D-01, -6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.220629 5 Li s 127 11.213719 7 Li s - 10 -7.231838 1 Li s 98 -6.700798 6 Li s - 43 -5.554188 3 H s 150 -4.945467 8 H s - 42 2.572346 3 H s 130 -2.452609 7 Li pz - 70 -2.411909 5 Li px 72 2.164756 5 Li pz + 69 11.366119 5 Li s 127 11.362960 7 Li s + 10 -7.237080 1 Li s 98 -6.959852 6 Li s + 43 -5.519240 3 H s 150 -5.159584 8 H s + 130 -2.427386 7 Li pz 70 -2.384997 5 Li px + 72 2.253772 5 Li pz 128 2.223383 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.504883D-01 - MO Center= -3.2D-02, -6.8D-01, -3.5D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.509528D-01 + MO Center= -2.2D-02, -6.8D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.274219 1 Li pz 97 3.266564 6 Li pz - 7 3.214484 1 Li px 95 -3.207741 6 Li px - 116 2.139298 6 Li dyz 113 -2.093685 6 Li dxy - 25 2.067454 1 Li dxy 28 -2.076756 1 Li dyz - 84 -1.669523 5 Li dxy 142 1.671267 7 Li dxy + 9 -3.289083 1 Li pz 97 3.282726 6 Li pz + 7 3.238356 1 Li px 95 -3.232378 6 Li px + 116 2.163388 6 Li dyz 113 -2.112580 6 Li dxy + 28 -2.060823 1 Li dyz 25 2.042868 1 Li dxy + 142 1.676971 7 Li dxy 84 -1.649975 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.532968D-01 - MO Center= -1.4D-02, -2.9D-01, -1.4D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.544273D-01 + MO Center= -6.5D-03, -2.9D-01, -8.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.491437 3 H s 149 2.313405 8 H s - 8 2.015008 1 Li py 96 1.970758 6 Li py - 68 -1.960579 5 Li pz 126 1.959294 7 Li pz - 66 1.900074 5 Li px 124 -1.904262 7 Li px - 88 -1.733307 5 Li dzz 141 -1.708506 7 Li dxx + 42 2.472362 3 H s 149 2.321055 8 H s + 8 1.986150 1 Li py 96 1.976057 6 Li py + 68 -1.932012 5 Li pz 126 1.919307 7 Li pz + 124 -1.907868 7 Li px 66 1.894615 5 Li px + 10 -1.751471 1 Li s 98 -1.750299 6 Li s - Vector 93 Occ=0.000000D+00 E= 4.664894D-01 - MO Center= 2.0D-02, -2.3D-01, 1.6D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.678035D-01 + MO Center= 5.3D-03, -2.2D-01, 4.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.623527 5 Li s 131 -4.619264 7 Li s - 32 3.565604 2 H s 52 -3.566981 4 H s - 67 -3.406897 5 Li py 125 3.392985 7 Li py - 69 -3.001671 5 Li s 127 2.991002 7 Li s - 86 2.471586 5 Li dyy 144 -2.458469 7 Li dyy + 73 4.458612 5 Li s 131 -4.455434 7 Li s + 32 3.687954 2 H s 52 -3.687559 4 H s + 67 -3.470690 5 Li py 125 3.454609 7 Li py + 69 -3.007953 5 Li s 127 3.007049 7 Li s + 86 2.496926 5 Li dyy 144 -2.485556 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.806584D-01 - MO Center= -4.2D-02, -7.0D-01, -4.6D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.802620D-01 + MO Center= -2.6D-02, -6.8D-01, -2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.644035 2 H s 52 4.643549 4 H s - 10 3.746985 1 Li s 33 -3.732188 2 H s - 53 -3.735032 4 H s 98 3.533856 6 Li s - 102 -2.619947 6 Li s 73 2.405199 5 Li s - 131 2.407221 7 Li s 14 -2.346650 1 Li s + 32 4.719592 2 H s 52 4.726395 4 H s + 33 -3.712121 2 H s 53 -3.710504 4 H s + 10 3.443644 1 Li s 98 3.310930 6 Li s + 102 -2.499383 6 Li s 14 -2.353843 1 Li s + 42 2.361131 3 H s 73 2.343035 5 Li s - Vector 95 Occ=0.000000D+00 E= 4.867995D-01 - MO Center= 1.0D-02, -2.7D-01, 8.9D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.870063D-01 + MO Center= -4.4D-03, -2.2D-01, -5.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.304695 6 Li py 8 4.207746 1 Li py - 14 -3.660567 1 Li s 102 3.503978 6 Li s - 43 2.903655 3 H s 114 2.669032 6 Li dxz - 150 -2.640197 8 H s 115 -2.482729 6 Li dyy - 26 -2.462839 1 Li dxz 27 2.247609 1 Li dyy + 8 4.247479 1 Li py 96 -4.219617 6 Li py + 14 -3.826601 1 Li s 102 3.764828 6 Li s + 43 3.033448 3 H s 150 -2.862643 8 H s + 114 2.518142 6 Li dxz 115 -2.464385 6 Li dyy + 26 -2.356006 1 Li dxz 27 2.310554 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.357502D-01 - MO Center= 6.2D-02, 5.0D-01, 6.3D-02, r^2= 9.3D+00 + Vector 96 Occ=0.000000D+00 E= 5.378901D-01 + MO Center= 1.7D-01, 4.2D-01, 1.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.769432 3 H s 149 -4.757140 8 H s - 150 4.252568 8 H s 43 -4.116228 3 H s - 95 -4.101699 6 Li px 94 4.047278 6 Li s - 97 -4.033484 6 Li pz 6 -3.890766 1 Li s - 7 -3.815106 1 Li px 9 -3.752662 1 Li pz + 42 4.509196 3 H s 102 -4.493301 6 Li s + 150 4.335167 8 H s 94 4.291676 6 Li s + 95 -4.306930 6 Li px 149 -4.305327 8 H s + 97 -4.230367 6 Li pz 6 -3.607617 1 Li s + 43 -3.244332 3 H s 7 -3.176508 1 Li px + + Vector 97 Occ=0.000000D+00 E= 5.389989D-01 + MO Center= -1.4D-01, 4.1D-01, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.351171 1 Li s 73 -4.558102 5 Li s + 131 -4.557007 7 Li s 102 3.752266 6 Li s + 67 -3.591026 5 Li py 125 -3.561403 7 Li py + 96 -3.377426 6 Li py 8 -3.203519 1 Li py + 43 -3.092757 3 H s 68 3.044689 5 Li pz + + Vector 98 Occ=0.000000D+00 E= 5.992695D-01 + MO Center= -2.6D-03, -2.2D-01, -3.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.315644 1 Li s 102 -21.077151 6 Li s + 7 -5.663684 1 Li px 9 -5.585428 1 Li pz + 95 -5.515234 6 Li px 97 -5.414254 6 Li pz + 6 -4.830215 1 Li s 94 4.809421 6 Li s + 10 3.230536 1 Li s 98 -3.239182 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.352360D-01 + MO Center= 6.0D-03, 4.0D-01, 8.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.656513 5 Li s 131 -11.664566 7 Li s + 126 -4.069868 7 Li pz 66 3.986623 5 Li px + 68 -3.910325 5 Li pz 124 3.866012 7 Li px + 67 3.566166 5 Li py 125 -3.526871 7 Li py + 143 -2.775196 7 Li dxz 85 2.758376 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.670854D-01 + MO Center= -9.2D-04, -3.9D-02, -1.0D-03, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.772022 6 Li s 14 8.719049 1 Li s + 73 -8.537969 5 Li s 131 -8.529354 7 Li s + 65 4.230974 5 Li s 123 4.231758 7 Li s + 96 -3.733679 6 Li py 8 -3.573581 1 Li py + 126 -2.921326 7 Li pz 66 -2.873360 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.070320D-01 + MO Center= 2.5D-02, 9.5D-01, 2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.846813 2 H s 52 -3.850172 4 H s + 67 -2.492321 5 Li py 125 2.480138 7 Li py + 73 -1.996375 5 Li s 131 1.994012 7 Li s + 86 1.622524 5 Li dyy 144 -1.607510 7 Li dyy + 145 -1.558482 7 Li dyz 84 1.527294 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.391525D-01 + MO Center= 3.9D-03, 1.3D-01, 5.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.046976 1 Li s 94 3.025040 6 Li s + 42 2.742363 3 H s 149 2.642868 8 H s + 32 -1.812100 2 H s 52 -1.810036 4 H s + 69 -1.814441 5 Li s 127 -1.813916 7 Li s + 102 1.802540 6 Li s 68 -1.761747 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.540320D-01 + MO Center= -2.7D-02, -3.0D-01, -2.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.033799 1 Li pz 7 1.017551 1 Li px + 97 1.014760 6 Li pz 95 -0.999646 6 Li px + 24 0.870234 1 Li dxx 29 -0.872603 1 Li dzz + 112 0.802866 6 Li dxx 117 -0.799341 6 Li dzz + 116 0.686779 6 Li dyz 113 -0.667723 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.610484D-01 + MO Center= 8.5D-03, -6.4D-01, 6.1D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.518392 2 H s 52 -2.520038 4 H s + 97 -0.852696 6 Li pz 95 0.838853 6 Li px + 69 0.792600 5 Li s 127 -0.792296 7 Li s + 9 -0.771168 1 Li pz 7 0.759462 1 Li px + 112 -0.728065 6 Li dxx 117 0.727429 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.689253D-01 + MO Center= -8.9D-03, -6.7D-01, -1.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.297571 6 Li s 10 2.236716 1 Li s + 94 1.435086 6 Li s 6 -1.422068 1 Li s + 102 1.366250 6 Li s 43 -1.346135 3 H s + 150 1.332548 8 H s 14 -1.315106 1 Li s + 115 -1.072011 6 Li dyy 27 1.026139 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.136371D-01 + MO Center= 1.2D-02, 6.9D-01, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.675851 3 H pz 156 0.671647 8 H pz + 47 0.664000 3 H px 154 -0.659707 8 H px + 29 0.618310 1 Li dzz 24 -0.615209 1 Li dxx + 9 0.586316 1 Li pz 112 -0.584656 6 Li dxx + 117 0.585394 6 Li dzz 7 -0.575847 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.597211D-01 + MO Center= 2.0D-02, 9.1D-01, 2.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.641737 6 Li s 73 -2.539922 5 Li s + 131 -2.538925 7 Li s 14 2.523150 1 Li s + 43 -1.664962 3 H s 150 -1.599453 8 H s + 33 1.395526 2 H s 53 1.381446 4 H s + 6 1.130668 1 Li s 94 1.109782 6 Li s + + Vector 108 Occ=0.000000D+00 E= 9.676578D-01 + MO Center= -6.5D-03, -2.6D-01, -8.0D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.403202 2 H s 52 -4.414784 4 H s + 65 2.120477 5 Li s 123 -2.121056 7 Li s + 53 1.830903 4 H s 33 -1.817113 2 H s + 67 -1.291583 5 Li py 125 1.277941 7 Li py + 85 -1.223802 5 Li dxz 143 1.228402 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.839931D-01 + MO Center= -8.5D-03, -4.1D-01, -1.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.458913 5 Li s 127 2.458206 7 Li s + 6 -2.038559 1 Li s 94 -2.001661 6 Li s + 14 1.483543 1 Li s 73 -1.361298 5 Li s + 131 -1.361031 7 Li s 98 -1.236885 6 Li s + 10 -1.230590 1 Li s 102 1.132774 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.013818D+00 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.493297 6 Li s 14 12.399942 1 Li s + 42 2.943096 3 H s 149 -2.883431 8 H s + 7 -2.105124 1 Li px 9 -2.078978 1 Li pz + 95 -2.053970 6 Li px 97 -2.013295 6 Li pz + 96 1.659295 6 Li py 15 1.487647 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.085615D+00 + MO Center= 4.3D-03, 2.2D-02, 4.3D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.546576 2 H s 52 4.547640 4 H s + 65 -4.057661 5 Li s 123 -4.057101 7 Li s + 69 2.211036 5 Li s 127 2.211413 7 Li s + 10 -2.111004 1 Li s 98 -2.118362 6 Li s + 149 1.773441 8 H s 42 1.756609 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.099446D+00 + MO Center= -1.4D-02, -8.3D-01, -1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.245979 5 Li s 127 -1.246447 7 Li s + 108 1.231475 6 Li dxz 20 1.211333 1 Li dxz + 26 -0.970655 1 Li dxz 114 -0.959128 6 Li dxz + 98 0.936830 6 Li s 10 0.925670 1 Li s + 65 -0.920379 5 Li s 123 -0.919122 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.147241D+00 + MO Center= 6.6D-03, 3.7D-01, 7.8D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.546482 1 Li s 102 -7.569994 6 Li s + 6 2.825620 1 Li s 94 -2.663325 6 Li s + 41 2.418454 3 H s 148 -2.415554 8 H s + 10 1.825358 1 Li s 98 -1.692772 6 Li s + 27 -1.324883 1 Li dyy 24 -1.307427 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.159840D+00 + MO Center= -7.3D-03, -6.8D-01, -9.6D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.723825 1 Li dyz 19 0.708905 1 Li dxy + 110 0.702402 6 Li dyz 107 -0.695469 6 Li dxy + 28 0.513735 1 Li dyz 116 -0.509356 6 Li dyz + 25 -0.504248 1 Li dxy 113 0.503422 6 Li dxy + 136 -0.469337 7 Li dxy 81 0.463367 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.167733D+00 + MO Center= 7.3D-03, -3.2D-02, 6.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.164445 6 Li s 6 4.013761 1 Li s + 14 -3.582564 1 Li s 73 3.256979 5 Li s + 131 3.254807 7 Li s 102 -2.942060 6 Li s + 98 2.794707 6 Li s 65 -2.757951 5 Li s + 123 -2.754259 7 Li s 10 2.632788 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.176251D+00 + MO Center= -1.2D-02, 5.1D-02, -1.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.892269 5 Li s 123 -4.893360 7 Li s + 69 2.576232 5 Li s 127 -2.577266 7 Li s + 73 -2.254818 5 Li s 131 2.256608 7 Li s + 141 1.296730 7 Li dxx 88 -1.288863 5 Li dzz + 83 -1.271181 5 Li dxx 146 1.257856 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.180412D+00 + MO Center= -2.5D-03, 4.2D-01, -9.0D-04, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.509834 6 Li s 14 4.230029 1 Li s + 10 2.375222 1 Li s 98 -2.256096 6 Li s + 148 1.361530 8 H s 41 -1.350484 3 H s + 6 1.302819 1 Li s 94 -1.113160 6 Li s + 150 1.010017 8 H s 43 -0.982570 3 H s + + Vector 118 Occ=0.000000D+00 E= 1.215433D+00 + MO Center= 2.7D-03, -1.4D-01, 2.1D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.052029 6 Li dyz 113 -1.031060 6 Li dxy + 97 1.024188 6 Li pz 95 -1.007500 6 Li px + 28 -0.987728 1 Li dyz 25 0.977300 1 Li dxy + 9 -0.969029 1 Li pz 7 0.954719 1 Li px + 142 0.886485 7 Li dxy 87 -0.877170 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218781D+00 + MO Center= 2.7D-03, 1.7D-01, 3.7D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.826065 2 H s 53 -1.829415 4 H s + 32 1.379067 2 H s 52 -1.382044 4 H s + 126 -1.168950 7 Li pz 66 1.148273 5 Li px + 68 -1.124173 5 Li pz 124 1.107765 7 Li px + 143 -1.037364 7 Li dxz 85 1.031157 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.246727D+00 + MO Center= -1.6D-02, -9.3D-01, -2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.067858 6 Li s 14 6.988876 1 Li s + 6 -3.997638 1 Li s 94 4.015699 6 Li s + 10 -3.023322 1 Li s 98 3.034618 6 Li s + 7 -1.805860 1 Li px 9 -1.784710 1 Li pz + 95 -1.746979 6 Li px 96 1.704888 6 Li py + + Vector 121 Occ=0.000000D+00 E= 1.255093D+00 + MO Center= 1.2D-02, 5.4D-01, 1.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.278221 5 Li s 127 5.278057 7 Li s + 65 2.992702 5 Li s 123 2.993998 7 Li s + 98 -2.882409 6 Li s 43 -2.835334 3 H s + 10 -2.805725 1 Li s 150 -2.768330 8 H s + 32 2.447533 2 H s 52 2.448016 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290545D+00 + MO Center= -1.5D-02, -2.5D-01, -1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.428517 2 H s 53 2.427933 4 H s + 14 1.744473 1 Li s 10 -1.558856 1 Li s + 73 -1.547019 5 Li s 131 -1.547925 7 Li s + 98 -1.494047 6 Li s 32 -1.451437 2 H s + 52 -1.450354 4 H s 102 1.352837 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.307245D+00 + MO Center= 5.9D-02, 7.7D-01, 6.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.617522 8 H pz 154 0.608147 8 H px + 77 0.603799 5 Li dxx 140 -0.600472 7 Li dzz + 82 -0.590584 5 Li dzz 135 0.589931 7 Li dxx + 49 0.509175 3 H pz 47 -0.502451 3 H px + 65 -0.269684 5 Li s 123 0.266048 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.312275D+00 + MO Center= -4.2D-02, 2.5D-01, -4.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.451533 5 Li s 123 -1.451406 7 Li s + 79 -0.920288 5 Li dxz 137 0.910818 7 Li dxz + 69 -0.893854 5 Li s 127 0.891821 7 Li s + 33 -0.791504 2 H s 53 0.791313 4 H s + 32 0.722441 2 H s 52 -0.723640 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.321837D+00 + MO Center= 5.2D-03, -4.5D-01, 1.2D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.764211 1 Li s 102 -3.752947 6 Li s + 94 1.347067 6 Li s 6 -1.260136 1 Li s + 96 1.079829 6 Li py 8 -1.013693 1 Li py + 7 -0.638653 1 Li px 9 -0.634927 1 Li pz + 95 -0.619366 6 Li px 97 -0.603954 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.358206D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.357759 1 Li s 94 -6.347570 6 Li s + 115 2.320182 6 Li dyy 27 -2.279225 1 Li dyy + 98 -1.740480 6 Li s 10 1.712153 1 Li s + 114 -1.551546 6 Li dxz 26 1.501984 1 Li dxz + 29 -1.421542 1 Li dzz 24 -1.394317 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.389147D+00 + MO Center= 1.6D-03, -5.6D-01, -3.3D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.585760 6 Li dxx 111 -0.583450 6 Li dzz + 18 0.580279 1 Li dxx 23 -0.581924 1 Li dzz + 78 0.513809 5 Li dxy 139 -0.505361 7 Li dyz + 136 -0.502549 7 Li dxy 81 0.493466 5 Li dyz + 37 -0.483596 2 H px 57 0.475943 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.400484D+00 + MO Center= -5.0D-03, -1.2D-01, -2.8D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.203085 1 Li s 98 1.139927 6 Li s + 131 -1.135292 7 Li s 10 1.125598 1 Li s + 73 -1.129113 5 Li s 102 1.110457 6 Li s + 69 -1.028712 5 Li s 127 -1.028194 7 Li s + 32 1.017476 2 H s 52 1.017710 4 H s + + Vector 129 Occ=0.000000D+00 E= 1.455943D+00 + MO Center= -8.4D-03, -3.8D-01, -2.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.339316 7 Li s 73 4.314652 5 Li s + 123 -2.371547 7 Li s 65 2.327105 5 Li s + 33 -1.451995 2 H s 53 1.452571 4 H s + 144 1.343278 7 Li dyy 86 -1.328865 5 Li dyy + 146 1.274674 7 Li dzz 83 -1.235852 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457091D+00 + MO Center= -1.8D-02, -3.2D-01, -5.6D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.092724 1 Li s 94 3.100945 6 Li s + 65 2.404002 5 Li s 123 2.361253 7 Li s + 69 -1.832925 5 Li s 127 -1.817450 7 Li s + 98 1.510508 6 Li s 10 1.486976 1 Li s + 14 -1.425474 1 Li s 73 1.428058 5 Li s + + Vector 131 Occ=0.000000D+00 E= 1.485661D+00 + MO Center= -1.4D-03, -4.4D-02, -5.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.188304 5 Li s 123 -2.179852 7 Li s + 80 -1.066575 5 Li dyy 138 1.056948 7 Li dyy + 83 -0.976391 5 Li dxx 88 -0.969528 5 Li dzz + 146 0.973685 7 Li dzz 141 0.965013 7 Li dxx + 86 -0.906808 5 Li dyy 144 0.901616 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.546648D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.183084 3 H s 148 -6.189379 8 H s + 47 2.786003 3 H px 154 2.796219 8 H px + 49 2.741827 3 H pz 156 2.753596 8 H pz + 43 -2.185382 3 H s 150 2.133705 8 H s + 149 -1.675481 8 H s 42 1.644415 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.588522D+00 + MO Center= -5.6D-03, 1.3D-01, -4.6D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.221134 5 Li s 123 13.224216 7 Li s + 6 10.763844 1 Li s 94 10.621835 6 Li s + 86 -4.862809 5 Li dyy 144 -4.862636 7 Li dyy + 88 -4.558334 5 Li dzz 83 -4.535162 5 Li dxx + 141 -4.551979 7 Li dxx 146 -4.544651 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.648900D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.489772 5 Li s 123 -16.488792 7 Li s + 86 -6.575711 5 Li dyy 144 6.565570 7 Li dyy + 83 -6.251296 5 Li dxx 146 6.270012 7 Li dzz + 88 -6.230448 5 Li dzz 141 6.220062 7 Li dxx + 61 -3.091275 5 Li s 119 3.090999 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.693095D+00 + MO Center= -2.2D-02, -5.7D-01, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.250327 1 Li s 94 14.061248 6 Li s + 65 -8.950653 5 Li s 123 -8.953227 7 Li s + 27 -5.773775 1 Li dyy 115 -5.769613 6 Li dyy + 24 -5.560765 1 Li dxx 29 -5.564958 1 Li dzz + 112 -5.438334 6 Li dxx 117 -5.435354 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725581D+00 + MO Center= -8.1D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.582398 1 Li s 102 -14.640642 6 Li s + 94 -14.006607 6 Li s 6 13.763985 1 Li s + 112 6.573111 6 Li dxx 117 6.545853 6 Li dzz + 24 -6.497861 1 Li dxx 29 -6.475660 1 Li dzz + 115 6.051037 6 Li dyy 27 -5.905629 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.457331D+00 + MO Center= -6.0D-03, -2.4D-01, -6.5D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.593771 2 H s 52 2.581884 4 H s + 31 -1.903234 2 H s 51 -1.894995 4 H s + 14 -1.615334 1 Li s 73 1.616230 5 Li s + 102 -1.621066 6 Li s 131 1.607769 7 Li s + 33 -1.409303 2 H s 53 -1.404056 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.487817D+00 + MO Center= -1.5D-02, -8.1D-01, -2.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.282506 2 H s 52 -3.291959 4 H s + 31 -2.155049 2 H s 51 2.159228 4 H s + 73 1.859121 5 Li s 131 -1.858963 7 Li s + 30 1.168446 2 H s 50 -1.170560 4 H s + 33 -1.139079 2 H s 53 1.140544 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.524667D+00 + MO Center= 2.7D-02, 9.4D-01, 2.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.786822 8 H s 42 1.769392 3 H s + 69 1.690141 5 Li s 127 1.688598 7 Li s + 102 -1.530253 6 Li s 73 1.422725 5 Li s + 131 1.429690 7 Li s 14 -1.402904 1 Li s + 6 -1.270868 1 Li s 148 -1.239682 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.617103D+00 + MO Center= 3.4D-02, 1.6D+00, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.062722 3 H s 148 -4.027797 8 H s + 42 -2.654251 3 H s 149 2.586684 8 H s + 14 2.436567 1 Li s 102 -2.374886 6 Li s + 43 1.811367 3 H s 150 -1.768427 8 H s + 94 1.312842 6 Li s 6 -1.208371 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.477424D+00 + MO Center= -1.9D-02, -8.7D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.687240 6 Li s 14 -1.674493 1 Li s + 6 1.596579 1 Li s 94 -1.583617 6 Li s + 98 1.022923 6 Li s 10 -1.008580 1 Li s + 34 -0.659167 2 H px 54 -0.657685 4 H px + 36 -0.647967 2 H pz 56 -0.647545 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.497265D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666508 2 H px 54 -0.662354 4 H px + 56 -0.656757 4 H pz 36 0.650508 2 H pz + 37 -0.600051 2 H px 57 0.595437 4 H px + 59 0.591347 4 H pz 39 -0.584699 2 H pz + 97 0.586379 6 Li pz 9 -0.576026 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519312D+00 + MO Center= -1.9D-02, -9.0D-01, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.483159 5 Li s 123 -1.485495 7 Li s + 73 -0.989957 5 Li s 131 0.991771 7 Li s + 35 -0.845928 2 H py 55 0.847237 4 H py + 38 0.836574 2 H py 58 -0.838128 4 H py + 67 -0.574029 5 Li py 125 0.573145 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.540950D+00 + MO Center= -1.5D-02, -8.7D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.438645 5 Li s 123 1.433873 7 Li s + 32 -0.974489 2 H s 52 -0.976360 4 H s + 35 0.897887 2 H py 55 0.901861 4 H py + 38 -0.889207 2 H py 58 -0.893547 4 H py + 10 0.773198 1 Li s 98 0.765387 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.588363D+00 + MO Center= -1.7D-02, -8.4D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.771805 2 H s 52 -1.772605 4 H s + 65 1.430339 5 Li s 123 -1.431583 7 Li s + 56 0.609714 4 H pz 34 -0.598039 2 H px + 36 0.588358 2 H pz 54 -0.581246 4 H px + 59 -0.539724 4 H pz 37 0.529248 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.641969D+00 + MO Center= -4.2D-03, -2.7D-01, -4.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.854788 2 H s 52 1.853995 4 H s + 14 1.809338 1 Li s 102 1.793974 6 Li s + 73 -1.781493 5 Li s 131 -1.781680 7 Li s + 69 1.556857 5 Li s 127 1.556812 7 Li s + 6 -1.434548 1 Li s 94 -1.431866 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.739424D+00 + MO Center= 2.8D-02, 1.2D+00, 3.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.322177 5 Li s 127 1.322476 7 Li s + 43 -1.093508 3 H s 14 1.056062 1 Li s + 150 -1.055573 8 H s 10 -1.025525 1 Li s + 98 -1.026815 6 Li s 41 -1.016488 3 H s + 148 -1.019802 8 H s 73 -0.947556 5 Li s + + Vector 148 Occ=0.000000D+00 E= 4.097617D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.519826 5 Li s 123 -1.518555 7 Li s + 153 -0.627130 8 H pz 46 -0.620866 3 H pz + 151 0.617497 8 H px 44 0.611453 3 H px + 156 0.496586 8 H pz 49 0.492856 3 H pz + 154 -0.489212 8 H px 47 -0.485643 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.152107D+00 + MO Center= 2.9D-02, 1.3D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.542755 3 H s 149 1.525627 8 H s + 6 1.275275 1 Li s 32 1.262236 2 H s + 52 1.262126 4 H s 65 -1.219330 5 Li s + 94 1.221107 6 Li s 123 -1.219763 7 Li s + 69 1.099716 5 Li s 127 1.100121 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.216486D+00 + MO Center= 3.7D-02, 1.5D+00, 4.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.926132 6 Li s 14 3.849791 1 Li s + 152 -0.922754 8 H py 45 0.916655 3 H py + 42 0.908176 3 H s 149 -0.900229 8 H s + 48 -0.844821 3 H py 155 0.829274 8 H py + 96 0.643863 6 Li py 8 -0.572646 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.217648D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672617 3 H pz 153 0.666581 8 H pz + 44 0.663073 3 H px 151 -0.656641 8 H px + 49 0.626265 3 H pz 156 -0.617841 8 H pz + 47 -0.614595 3 H px 154 0.611639 8 H px + 124 0.145595 7 Li px 68 -0.144766 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.312201D+00 + MO Center= -1.9D-03, 1.4D-03, -4.5D-04, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.136943 5 Li s 123 2.139398 7 Li s + 94 -1.538639 6 Li s 6 -1.518490 1 Li s + 60 -0.789368 5 Li s 118 -0.790238 7 Li s + 1 0.769284 1 Li s 89 0.765695 6 Li s + 2 -0.718564 1 Li s 90 -0.713119 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.341901D+00 + MO Center= -1.7D-02, -1.1D+00, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.427738 1 Li s 94 -3.442012 6 Li s + 14 -2.672760 1 Li s 102 2.676896 6 Li s + 1 -1.145888 1 Li s 89 1.149545 6 Li s + 98 1.045675 6 Li s 2 1.033718 1 Li s + 10 -1.033040 1 Li s 90 -1.036266 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.362140D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.865548 5 Li s 123 -2.864290 7 Li s + 60 -1.103849 5 Li s 118 1.103609 7 Li s + 61 0.961140 5 Li s 119 -0.961002 7 Li s + 80 -0.689168 5 Li dyy 138 0.689193 7 Li dyy + 82 -0.676077 5 Li dzz 77 -0.672392 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404391D+00 + MO Center= -5.7D-03, -3.0D-01, -7.6D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.473393 1 Li s 94 2.453905 6 Li s + 65 2.168839 5 Li s 123 2.167991 7 Li s + 1 -0.839428 1 Li s 89 -0.839245 6 Li s + 60 -0.760242 5 Li s 118 -0.759904 7 Li s + 24 -0.702631 1 Li dxx 29 -0.702387 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.682470D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.867643 3 H s 148 -1.870034 8 H s + 42 1.208369 3 H s 149 -1.212036 8 H s + 47 1.096009 3 H px 102 1.098565 6 Li s + 154 1.098498 8 H px 49 1.078770 3 H pz + 156 1.081765 8 H pz 14 -1.069850 1 Li s alpha - beta orbital overlaps @@ -37243,98 +60935,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.989 0.989 0.999 0.999 0.999 0.999 1.000 0.959 0.775 0.991 + overlap 0.998 0.998 0.999 0.999 0.999 0.999 1.000 0.959 0.688 0.991 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.830 0.926 0.985 0.927 0.944 0.982 0.926 0.983 0.745 0.967 + overlap 0.739 0.930 0.985 0.927 0.944 0.983 0.926 0.982 0.710 0.968 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 23 22 25 27 26 34 28 29 - overlap 0.747 0.741 0.955 0.990 0.902 0.816 0.938 0.818 0.975 0.943 + overlap 0.750 0.709 0.954 0.990 0.901 0.822 0.941 0.825 0.975 0.947 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 35 39 33 37 36 36 40 - overlap 0.912 0.900 0.892 0.901 0.896 0.978 0.915 0.663 0.690 0.875 + beta 30 31 32 35 39 33 37 36 38 40 + overlap 0.912 0.897 0.897 0.902 0.896 0.984 0.923 0.745 0.735 0.881 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.935 0.987 0.982 0.897 0.938 0.894 0.988 0.890 0.840 0.981 + overlap 0.942 0.987 0.982 0.897 0.938 0.905 0.989 0.902 0.846 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.961 0.688 0.965 0.956 0.823 0.972 0.989 0.989 0.975 0.982 + overlap 0.966 0.692 0.971 0.966 0.824 0.972 0.989 0.989 0.977 0.983 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.991 0.992 0.997 0.990 0.876 0.990 0.876 + overlap 0.996 0.995 0.992 0.993 0.993 0.997 0.986 0.884 0.992 0.888 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 71 73 74 75 77 76 78 79 80 - overlap 0.953 0.950 0.865 0.755 0.867 0.988 0.984 0.982 0.994 0.987 + overlap 0.981 0.978 0.959 0.882 0.910 0.989 0.980 0.978 0.996 0.985 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 83 81 84 85 87 86 89 88 90 - overlap 0.987 0.973 0.984 0.989 0.933 0.992 0.995 0.936 0.993 0.975 + beta 81 83 82 84 85 87 86 89 88 90 + overlap 0.993 0.972 0.985 0.988 0.930 0.995 0.996 0.947 0.995 0.988 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.988 0.996 0.867 0.995 0.987 0.805 0.981 0.927 0.998 0.994 + overlap 0.989 0.997 0.881 0.995 0.989 0.761 0.916 0.925 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.983 0.955 0.993 0.992 0.955 0.983 0.996 0.994 0.994 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.994 0.984 0.960 0.998 0.999 0.960 0.982 0.996 0.994 0.991 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.992 0.995 0.987 0.999 0.987 0.993 0.991 0.997 0.990 0.975 + beta 111 112 113 114 115 117 116 118 119 120 + overlap 0.992 0.995 0.987 0.999 0.962 0.955 0.992 0.998 0.991 0.997 alpha 121 122 123 124 125 126 127 128 129 130 beta 121 122 123 124 125 126 127 128 132 130 - overlap 0.973 0.995 0.991 0.992 0.997 0.997 0.999 0.998 0.961 0.973 + overlap 0.995 0.996 0.991 0.991 0.997 0.996 0.999 0.998 0.969 0.985 alpha 131 132 133 134 135 136 137 138 139 140 beta 129 131 133 134 135 136 140 139 137 138 - overlap 0.975 0.978 0.999 1.000 0.999 0.993 0.985 0.791 0.797 1.000 + overlap 0.985 0.985 0.999 1.000 1.000 0.994 0.985 0.744 0.750 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.835 1.000 1.000 1.000 0.900 0.972 0.672 0.952 0.832 1.000 + overlap 0.819 1.000 1.000 0.999 0.915 0.976 0.672 0.955 0.831 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.988 0.972 0.989 0.981 0.998 0.995 + overlap 0.990 0.970 0.991 0.980 0.998 0.995 -------------------------- Expectation value of S2: -------------------------- - = 0.7537 (Exact = 0.7500) + = 0.7536 (Exact = 0.7500) center of mass -------------- - x = -0.00503761 y = -0.23341921 z = -0.00575847 + x = -0.00462378 y = -0.23703705 z = -0.00563716 moments of inertia (a.u.) ------------------ - 267.202459025251 -1.386099038719 45.608716495045 - -1.386099038719 269.505377918776 -1.138948229750 - 45.608716495045 -1.138948229750 265.789835943147 + 267.214910157426 -1.244677285778 47.052107174898 + -1.244677285778 270.268490783664 -0.967943489842 + 47.052107174898 -0.967943489842 265.675723773083 Multipole analysis of the density --------------------------------- @@ -37343,18 +61035,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.006568 -0.011513 0.027690 -0.022746 - 1 0 1 0 0.015637 -0.048946 1.666580 -1.601997 - 1 0 0 1 -0.004979 -0.013656 0.033834 -0.025157 + 1 1 0 0 -0.002734 -0.009448 0.025039 -0.018324 + 1 0 1 0 -0.009312 -0.028558 1.659896 -1.640649 + 1 0 0 1 -0.003328 -0.011017 0.031550 -0.023861 - 2 2 0 0 -4.629232 -37.074822 -28.809420 61.255010 - 2 1 1 0 0.108333 -0.355989 -0.471798 0.936120 - 2 1 0 1 -2.765414 8.555972 11.443562 -22.764949 - 2 0 2 0 -4.725473 -41.339902 -34.562831 71.177260 - 2 0 1 1 0.094671 -0.330803 -0.437042 0.862516 - 2 0 0 2 -4.543748 -37.339527 -29.171112 61.966891 + 2 2 0 0 -4.667107 -37.203330 -28.903269 61.439492 + 2 1 1 0 0.096695 -0.325213 -0.439972 0.861880 + 2 1 0 1 -2.909060 8.811250 11.712439 -23.432749 + 2 0 2 0 -4.590385 -41.049789 -34.318207 70.777611 + 2 0 1 1 0.082226 -0.293065 -0.398632 0.773923 + 2 0 0 2 -4.572682 -37.494828 -29.284998 62.207143 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -37370,28 +61123,249 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825120 -2.239817 -1.807010 -0.000112 0.000103 -0.000099 - 2 h -1.805282 -1.692604 1.757082 0.000118 -0.000564 -0.000150 - 3 h -0.487389 3.123673 -0.463576 -0.000457 -0.000020 -0.000451 - 4 h 1.736569 -1.674224 -1.841859 -0.000134 -0.000553 0.000114 - 5 li 2.448686 1.575732 -2.429164 0.000445 0.000486 -0.000417 - 6 li 1.740652 -2.358748 1.700664 0.000095 0.000176 0.000087 - 7 li -2.398972 1.550801 2.495569 -0.000428 0.000494 0.000460 - 8 h 0.637621 3.057257 0.643021 0.000474 -0.000122 0.000456 + 1 li -1.813634 -2.238711 -1.796112 0.000203 -0.000361 0.000190 + 2 h -1.815880 -1.664525 1.771670 -0.000480 0.000898 0.000509 + 3 h -0.489847 3.101997 -0.466439 -0.000684 -0.000163 -0.000686 + 4 h 1.750364 -1.645766 -1.851848 0.000490 0.000913 -0.000475 + 5 li 2.460792 1.570306 -2.441861 0.000333 -0.000377 -0.000368 + 6 li 1.730103 -2.368304 1.690777 -0.000201 -0.000309 -0.000208 + 7 li -2.409804 1.545350 2.507902 -0.000355 -0.000371 0.000339 + 8 h 0.634672 3.041721 0.640635 0.000696 -0.000230 0.000699 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.70 | + | CPU | 0.00 | 0.45 | ---------------------------------------- - | WALL | 0.01 | 6.76 | + | WALL | 0.00 | 0.64 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -31.95898198 -1.1D-05 0.00056 0.00035 0.00627 0.01730 493.5 - +@ 8 -31.95891543 -2.0D-05 0.00021 0.00006 0.00477 0.01057 92.7 + 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 2 1.91228 0.00012 + 2 Stretch 1 4 1.91214 0.00012 + 3 Stretch 1 5 3.04892 -0.00000 + 4 Stretch 1 6 2.63173 0.00003 + 5 Stretch 1 7 3.04905 -0.00000 + 6 Stretch 2 6 1.91353 0.00012 + 7 Stretch 2 7 1.77081 -0.00021 + 8 Stretch 3 5 2.04639 0.00016 + 9 Stretch 3 7 2.04649 0.00016 + 10 Stretch 3 8 0.83566 0.00020 + 11 Stretch 4 5 1.77064 -0.00021 + 12 Stretch 4 6 1.91330 0.00012 + 13 Stretch 5 6 3.04566 -0.00000 + 14 Stretch 5 8 2.04960 0.00016 + 15 Stretch 6 7 3.04556 -0.00000 + 16 Stretch 7 8 2.04913 0.00016 + 17 Bend 1 2 6 86.92631 -0.00010 + 18 Bend 1 2 7 111.69942 0.00007 + 19 Bend 1 4 5 111.70684 0.00007 + 20 Bend 1 4 6 86.93705 -0.00010 + 21 Bend 1 5 3 68.81006 -0.00006 + 22 Bend 1 5 4 35.63925 0.00003 + 23 Bend 1 5 6 51.16564 0.00001 + 24 Bend 1 5 8 79.17407 -0.00003 + 25 Bend 1 6 2 46.51708 0.00005 + 26 Bend 1 6 4 46.51310 0.00005 + 27 Bend 1 6 5 64.48131 -0.00001 + 28 Bend 1 6 7 64.48578 -0.00001 + 29 Bend 1 7 2 35.64279 0.00003 + 30 Bend 1 7 3 68.80627 -0.00007 + 31 Bend 1 7 6 51.16534 0.00001 + 32 Bend 1 7 8 79.17744 -0.00003 + 33 Bend 2 1 4 89.41376 0.00007 + 34 Bend 2 1 5 90.34786 0.00004 + 35 Bend 2 1 6 46.55661 0.00005 + 36 Bend 2 1 7 32.65780 -0.00009 + 37 Bend 2 6 4 89.34225 0.00007 + 38 Bend 2 6 5 90.42233 0.00004 + 39 Bend 2 6 7 32.76376 -0.00009 + 40 Bend 2 7 3 97.39881 -0.00002 + 41 Bend 2 7 6 35.78835 0.00003 + 42 Bend 2 7 8 97.18288 -0.00002 + 43 Bend 3 5 4 97.38988 -0.00002 + 44 Bend 3 5 6 78.89475 -0.00003 + 45 Bend 3 5 8 23.54405 0.00007 + 46 Bend 3 7 6 78.89572 -0.00003 + 47 Bend 3 7 8 23.54628 0.00007 + 48 Bend 3 8 5 78.01268 -0.00003 + 49 Bend 3 8 7 78.04992 -0.00003 + 50 Bend 4 1 5 32.65391 -0.00009 + 51 Bend 4 1 6 46.54985 0.00005 + 52 Bend 4 1 7 90.33270 0.00004 + 53 Bend 4 5 6 35.77535 0.00003 + 54 Bend 4 5 8 97.16364 -0.00002 + 55 Bend 4 6 5 32.75312 -0.00009 + 56 Bend 4 6 7 90.41546 0.00004 + 57 Bend 5 1 6 64.35305 -0.00001 + 58 Bend 5 1 7 74.11590 0.00011 + 59 Bend 5 3 7 127.75214 -0.00004 + 60 Bend 5 3 8 78.44328 -0.00003 + 61 Bend 5 4 6 111.47152 0.00006 + 62 Bend 5 6 7 74.21185 0.00011 + 63 Bend 5 8 7 127.41998 -0.00004 + 64 Bend 6 1 7 64.34888 -0.00001 + 65 Bend 6 2 7 111.44789 0.00006 + 66 Bend 6 5 8 68.20185 -0.00007 + 67 Bend 6 7 8 68.20826 -0.00007 + 68 Bend 7 3 8 78.40380 -0.00003 + 69 Torsion 1 2 6 4 20.34073 0.00007 + 70 Torsion 1 2 6 5 53.07660 -0.00002 + 71 Torsion 1 2 6 7 112.13085 0.00004 + 72 Torsion 1 2 7 3 -36.22535 0.00006 + 73 Torsion 1 2 7 6 -95.41276 0.00006 + 74 Torsion 1 2 7 8 -59.96536 -0.00000 + 75 Torsion 1 4 5 3 36.25085 -0.00006 + 76 Torsion 1 4 5 6 95.43875 -0.00006 + 77 Torsion 1 4 5 8 59.98776 0.00000 + 78 Torsion 1 4 6 2 -20.34213 -0.00007 + 79 Torsion 1 4 6 5 -112.14559 -0.00004 + 80 Torsion 1 4 6 7 -53.08887 0.00002 + 81 Torsion 1 5 3 7 47.36710 0.00004 + 82 Torsion 1 5 3 8 112.66924 -0.00001 + 83 Torsion 1 5 4 6 -95.43875 0.00006 + 84 Torsion 1 5 6 2 -39.99805 -0.00003 + 85 Torsion 1 5 6 4 48.12933 0.00004 + 86 Torsion 1 5 6 7 -68.83634 0.00005 + 87 Torsion 1 5 8 3 -61.15709 0.00003 + 88 Torsion 1 5 8 7 3.44021 -0.00003 + 89 Torsion 1 6 2 7 -112.13085 -0.00004 + 90 Torsion 1 6 4 5 112.14559 0.00004 + 91 Torsion 1 6 5 3 71.64700 -0.00006 + 92 Torsion 1 6 5 4 -48.12933 -0.00004 + 93 Torsion 1 6 5 8 93.56946 0.00001 + 94 Torsion 1 6 7 2 48.13786 0.00004 + 95 Torsion 1 6 7 3 -71.64134 0.00006 + 96 Torsion 1 6 7 8 -93.56885 -0.00001 + 97 Torsion 1 7 2 6 95.41276 -0.00006 + 98 Torsion 1 7 3 5 -47.36612 -0.00004 + 99 Torsion 1 7 3 8 -112.68585 0.00001 + 100 Torsion 1 7 6 2 -48.13786 -0.00004 + 101 Torsion 1 7 6 4 40.00083 0.00003 + 102 Torsion 1 7 6 5 68.83083 -0.00005 + 103 Torsion 1 7 8 3 61.14065 -0.00003 + 104 Torsion 1 7 8 5 -3.44003 0.00003 + 105 Torsion 2 1 4 5 -91.55974 0.00004 + 106 Torsion 2 1 4 6 20.35573 0.00007 + 107 Torsion 2 1 5 3 -52.65802 0.00002 + 108 Torsion 2 1 5 4 88.37046 0.00007 + 109 Torsion 2 1 5 6 40.02908 0.00003 + 110 Torsion 2 1 5 8 -30.61682 0.00009 + 111 Torsion 2 1 6 4 -151.37542 0.00008 + 112 Torsion 2 1 6 5 -117.64549 -0.00003 + 113 Torsion 2 1 6 7 -33.74356 0.00010 + 114 Torsion 2 1 7 3 141.05636 0.00004 + 115 Torsion 2 1 7 6 48.36469 0.00004 + 116 Torsion 2 1 7 8 119.01616 -0.00002 + 117 Torsion 2 6 1 4 151.37542 -0.00008 + 118 Torsion 2 6 1 5 117.64549 0.00003 + 119 Torsion 2 6 1 7 33.74356 -0.00010 + 120 Torsion 2 6 4 5 91.80346 -0.00003 + 121 Torsion 2 6 5 3 31.64894 -0.00009 + 122 Torsion 2 6 5 4 -88.12739 -0.00007 + 123 Torsion 2 6 5 8 53.57140 -0.00002 + 124 Torsion 2 6 7 3 -119.77920 0.00002 + 125 Torsion 2 6 7 8 -141.70671 -0.00005 + 126 Torsion 2 7 1 4 -88.39432 -0.00007 + 127 Torsion 2 7 1 5 -117.10744 0.00001 + 128 Torsion 2 7 1 6 -48.36469 -0.00004 + 129 Torsion 2 7 3 5 -25.69037 -0.00005 + 130 Torsion 2 7 3 8 -91.01010 -0.00000 + 131 Torsion 2 7 6 4 88.13869 0.00007 + 132 Torsion 2 7 6 5 116.96869 -0.00001 + 133 Torsion 2 7 8 3 92.04579 -0.00000 + 134 Torsion 2 7 8 5 27.46511 0.00005 + 135 Torsion 3 5 1 4 -141.02848 -0.00004 + 136 Torsion 3 5 1 6 -92.68710 -0.00000 + 137 Torsion 3 5 1 7 -23.94950 -0.00005 + 138 Torsion 3 5 4 6 -59.18789 -0.00000 + 139 Torsion 3 5 6 4 119.77633 -0.00002 + 140 Torsion 3 5 6 7 2.81066 -0.00001 + 141 Torsion 3 5 8 7 64.59730 -0.00005 + 142 Torsion 3 7 1 4 52.66205 -0.00002 + 143 Torsion 3 7 1 5 23.94892 0.00005 + 144 Torsion 3 7 1 6 92.69167 0.00000 + 145 Torsion 3 7 2 6 59.18740 0.00000 + 146 Torsion 3 7 6 4 -31.64051 0.00009 + 147 Torsion 3 7 6 5 -2.81051 0.00001 + 148 Torsion 3 7 8 5 -64.58068 0.00005 + 149 Torsion 3 8 5 4 -92.06741 0.00000 + 150 Torsion 3 8 5 6 -113.48660 0.00001 + 151 Torsion 3 8 7 6 113.46907 -0.00001 + 152 Torsion 4 1 2 6 -20.35336 -0.00007 + 153 Torsion 4 1 2 7 91.53144 -0.00004 + 154 Torsion 4 1 5 6 -48.34138 -0.00004 + 155 Torsion 4 1 5 8 -118.98728 0.00002 + 156 Torsion 4 1 6 5 33.72994 -0.00010 + 157 Torsion 4 1 6 7 117.63186 0.00003 + 158 Torsion 4 1 7 6 -40.02962 -0.00003 + 159 Torsion 4 1 7 8 30.62185 -0.00009 + 160 Torsion 4 5 1 6 48.34138 0.00004 + 161 Torsion 4 5 1 7 117.07897 -0.00001 + 162 Torsion 4 5 3 7 25.68006 0.00005 + 163 Torsion 4 5 3 8 90.98220 -0.00000 + 164 Torsion 4 5 6 7 -116.96567 0.00001 + 165 Torsion 4 5 8 7 -27.47012 -0.00005 + 166 Torsion 4 6 1 5 -33.72994 0.00010 + 167 Torsion 4 6 1 7 -117.63186 -0.00003 + 168 Torsion 4 6 2 7 -91.79012 0.00003 + 169 Torsion 4 6 5 8 141.69879 0.00005 + 170 Torsion 4 6 7 8 -53.56802 0.00002 + 171 Torsion 5 1 2 6 -52.99434 0.00002 + 172 Torsion 5 1 2 7 58.89045 0.00006 + 173 Torsion 5 1 4 6 111.91547 0.00004 + 174 Torsion 5 1 6 7 83.90192 0.00013 + 175 Torsion 5 1 7 6 -68.74274 0.00005 + 176 Torsion 5 1 7 8 1.90873 -0.00001 + 177 Torsion 5 3 7 6 5.09543 -0.00002 + 178 Torsion 5 3 7 8 65.31973 -0.00005 + 179 Torsion 5 3 8 7 -132.83562 0.00001 + 180 Torsion 5 4 1 6 -111.91547 -0.00004 + 181 Torsion 5 4 1 7 -58.91444 -0.00006 + 182 Torsion 5 4 6 7 59.05673 0.00006 + 183 Torsion 5 6 1 7 -83.90192 -0.00013 + 184 Torsion 5 6 2 7 -59.05425 -0.00006 + 185 Torsion 5 6 7 8 -24.73802 -0.00006 + 186 Torsion 5 8 3 7 132.83562 -0.00001 + 187 Torsion 5 8 7 6 48.88839 0.00005 + 188 Torsion 6 1 2 7 111.88479 0.00003 + 189 Torsion 6 1 5 8 -70.64590 0.00006 + 190 Torsion 6 1 7 8 70.65147 -0.00006 + 191 Torsion 6 2 1 7 -111.88479 -0.00003 + 192 Torsion 6 2 7 8 35.44740 -0.00006 + 193 Torsion 6 4 1 7 53.00103 -0.00002 + 194 Torsion 6 4 5 8 -35.45099 0.00006 + 195 Torsion 6 5 1 7 68.73760 -0.00005 + 196 Torsion 6 5 3 7 -5.09529 0.00002 + 197 Torsion 6 5 3 8 60.20685 -0.00003 + 198 Torsion 6 5 8 7 -48.88930 -0.00005 + 199 Torsion 6 7 3 8 -60.22430 0.00003 + 200 Torsion 7 1 5 8 -1.90831 0.00001 + 201 Torsion 7 3 5 8 -65.30214 0.00005 + 202 Torsion 7 6 5 8 24.73312 0.00005 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -37424,9 +61398,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -37435,15 +61409,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -37451,7 +61425,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -37463,1950 +61437,3195 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 484.0 - Time prior to 1st pass: 484.0 + Time after variat. SCF: 93.0 + Time prior to 1st pass: 93.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000044312081 - Requested integration accuracy: 0.10E-05 + Grid integrated density: 14.999996704026 + Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589891377 -5.40D+01 1.68D-05 4.71D-07 488.6 - 1.22D-05 3.88D-07 - Grid integrated density: 15.000044311372 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9589895067 -3.69D-07 7.38D-06 7.80D-08 493.2 - 1.07D-06 1.59D-08 + d= 0,ls=0.0,diis 1 -31.9589309836 -5.40D+01 2.39D-05 1.26D-06 93.5 + 1.82D-05 1.00D-06 + Grid integrated density: 14.999996702711 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -31.9589319394 -9.56D-07 9.96D-06 2.22D-07 94.1 + 1.69D-06 4.23D-08 + Grid integrated density: 14.999996701961 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 3 -31.9589320218 -8.24D-08 6.97D-06 2.29D-08 94.6 + 9.22D-07 6.93D-09 + Grid integrated density: 14.999996701566 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 4 -31.9589320401 -1.83D-08 2.57D-06 5.24D-09 95.1 + 3.58D-07 1.36D-09 + Grid integrated density: 14.999996701373 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 5 -31.9589320428 -2.78D-09 7.99D-07 3.21D-10 95.7 + 6.70D-08 9.62D-11 + Grid integrated density: 14.999996701351 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 6 -31.9589320430 -1.53D-10 1.99D-07 6.82D-12 96.2 + 3.58D-08 2.19D-12 - Total DFT energy = -31.958989506703 - One electron energy = -82.862982163020 - Coulomb energy = 37.311230309456 - Exchange-Corr. energy = -8.431160064188 - Nuclear repulsion energy = 22.023922411049 + Total DFT energy = -31.958932042991 + One electron energy = -82.888964325821 + Coulomb energy = 37.325495254077 + Exchange-Corr. energy = -8.432092767035 + Nuclear repulsion energy = 22.036629795789 - Numeric. integr. density = 15.000044311372 + Numeric. integr. density = 14.999996701351 - Total iterative time = 9.2s + Total iterative time = 3.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285540D+00 - MO Center= -8.9D-01, 8.2D-01, 9.3D-01, r^2= 1.8D+00 + Vector 1 Occ=1.000000D+00 E=-2.284786D+00 + MO Center= 6.7D-02, 8.2D-01, -3.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.572014 7 Li s 119 0.369887 7 Li s - 60 0.239531 5 Li s 61 0.155484 5 Li s + 60 0.447545 5 Li s 118 0.429163 7 Li s + 61 0.289772 5 Li s 119 0.277914 7 Li s + 65 0.053140 5 Li s 123 0.050559 7 Li s + 86 -0.037037 5 Li dyy 83 -0.036004 5 Li dxx + 88 -0.036061 5 Li dzz 144 -0.035220 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.285467D+00 - MO Center= 9.1D-01, 8.3D-01, -9.0D-01, r^2= 1.8D+00 + Vector 2 Occ=1.000000D+00 E=-2.284736D+00 + MO Center= -4.0D-02, 8.2D-01, 7.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.572135 5 Li s 61 0.369359 5 Li s - 118 -0.239824 7 Li s 119 -0.154232 7 Li s + 118 -0.447763 7 Li s 60 0.429390 5 Li s + 119 -0.288864 7 Li s 61 0.276968 5 Li s + 123 -0.062893 7 Li s 65 0.060704 5 Li s + 144 0.042771 7 Li dyy 86 -0.041379 5 Li dyy + 146 0.038635 7 Li dzz 141 0.037989 7 Li dxx - Vector 3 Occ=1.000000D+00 E=-2.269567D+00 - MO Center= -4.5D-01, -1.2D+00, -4.5D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.269951D+00 + MO Center= -1.5D-01, -1.2D+00, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527969 1 Li s 2 0.340978 1 Li s - 89 0.324961 6 Li s 90 0.211176 6 Li s + 1 0.466840 1 Li s 89 0.407825 6 Li s + 2 0.301932 1 Li s 90 0.264200 6 Li s + 6 0.068086 1 Li s 94 0.063274 6 Li s + 24 -0.040495 1 Li dxx 29 -0.040505 1 Li dzz + 27 -0.039975 1 Li dyy 115 -0.035146 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.268940D+00 - MO Center= 4.0D-01, -1.2D+00, 3.9D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.269355D+00 + MO Center= 1.0D-01, -1.2D+00, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.528593 6 Li s 90 0.338720 6 Li s - 1 -0.325981 1 Li s 2 -0.207602 1 Li s - 102 0.200160 6 Li s 14 -0.198028 1 Li s + 89 0.467645 6 Li s 1 -0.408748 1 Li s + 90 0.299147 6 Li s 2 -0.261048 1 Li s + 14 -0.208117 1 Li s 102 0.208632 6 Li s + 98 0.069913 6 Li s 10 -0.065955 1 Li s + 112 -0.048116 6 Li dxx 117 -0.047784 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.695934D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.688184D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229386 3 H s 148 0.228935 8 H s - 40 0.195272 3 H s 147 0.195215 8 H s - 42 0.168240 3 H s 149 0.168026 8 H s + 41 0.229047 3 H s 148 0.228747 8 H s + 40 0.195204 3 H s 147 0.195130 8 H s + 42 0.168583 3 H s 149 0.168424 8 H s + 69 0.147258 5 Li s 127 0.147258 7 Li s + 43 -0.104453 3 H s 65 0.102050 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.682437D-01 - MO Center= -1.6D-02, -7.8D-01, -2.0D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.684381D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.227972 2 H s 52 0.227933 4 H s - 6 0.203628 1 Li s 94 0.201776 6 Li s - 31 0.180881 2 H s 51 0.180848 4 H s + 32 0.229137 2 H s 52 0.229286 4 H s + 6 0.203438 1 Li s 94 0.202047 6 Li s + 31 0.180887 2 H s 51 0.181013 4 H s + 30 0.144484 2 H s 50 0.144586 4 H s + 65 0.122251 5 Li s 123 0.122160 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.191792D-01 - MO Center= -1.7D-02, -8.4D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.204343D-01 + MO Center= -1.7D-02, -8.3D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.241121 2 H s 52 -0.241161 4 H s - 31 0.204270 2 H s 51 -0.204302 4 H s - 65 -0.162555 5 Li s 123 0.162544 7 Li s - 30 0.159627 2 H s 50 -0.159651 4 H s + 32 0.240204 2 H s 52 -0.240050 4 H s + 31 0.204200 2 H s 51 -0.204088 4 H s + 65 -0.163203 5 Li s 123 0.163273 7 Li s + 30 0.159770 2 H s 50 -0.159687 4 H s + 63 0.061802 5 Li py 121 -0.061718 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.792196D-01 - MO Center= 1.9D-02, 8.6D-01, 2.4D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.784831D-01 + MO Center= 1.7D-02, 8.4D-01, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.440430 3 H s 149 -0.441257 8 H s - 150 -0.441784 8 H s 43 0.435486 3 H s - 98 -0.280986 6 Li s 10 0.273316 1 Li s - 94 -0.253016 6 Li s 6 0.249093 1 Li s + 42 0.439030 3 H s 149 -0.439757 8 H s + 150 -0.440751 8 H s 43 0.436448 3 H s + 98 -0.283247 6 Li s 10 0.278312 1 Li s + 94 -0.254791 6 Li s 6 0.252641 1 Li s + 41 0.120412 3 H s 148 -0.120622 8 H s - Vector 9 Occ=0.000000D+00 E=-1.503103D-01 - MO Center= 1.1D-02, 4.7D-01, 1.6D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.499917D-01 + MO Center= 1.3D-02, 4.6D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.477682 6 Li s 98 0.469062 6 Li s - 10 0.441847 1 Li s 14 0.420904 1 Li s - 33 -0.418070 2 H s 53 -0.417718 4 H s - 73 -0.417004 5 Li s 131 -0.416693 7 Li s - 69 0.352505 5 Li s 127 0.353429 7 Li s + 102 0.481464 6 Li s 98 0.468544 6 Li s + 10 0.446775 1 Li s 14 0.444274 1 Li s + 73 -0.429495 5 Li s 131 -0.429738 7 Li s + 33 -0.413724 2 H s 53 -0.413955 4 H s + 69 0.347184 5 Li s 127 0.346707 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.331876D-01 - MO Center= 2.7D-02, 1.6D+00, 3.4D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.328744D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.076113 5 Li s 127 -1.076292 7 Li s - 65 0.421381 5 Li s 123 -0.421729 7 Li s - 33 0.305654 2 H s 53 -0.305988 4 H s - 73 0.302100 5 Li s 131 -0.303095 7 Li s - 67 0.155833 5 Li py 125 -0.155961 7 Li py + 69 1.074181 5 Li s 127 -1.074460 7 Li s + 65 0.418823 5 Li s 123 -0.418938 7 Li s + 73 0.310512 5 Li s 131 -0.310287 7 Li s + 33 0.307288 2 H s 53 -0.306977 4 H s + 67 0.155170 5 Li py 125 -0.155360 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.263970D-01 + Vector 11 Occ=0.000000D+00 E=-1.270909D-01 MO Center= -3.5D-02, -2.2D+00, -4.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.483040 5 Li s 127 0.481243 7 Li s - 10 -0.292214 1 Li s 98 -0.290062 6 Li s - 65 0.274363 5 Li s 123 0.273759 7 Li s - 33 -0.261651 2 H s 53 -0.262052 4 H s - 43 -0.207933 3 H s 8 0.190563 1 Li py + 69 0.481656 5 Li s 127 0.481199 7 Li s + 10 -0.291308 1 Li s 98 -0.288089 6 Li s + 65 0.272228 5 Li s 123 0.272053 7 Li s + 33 -0.256712 2 H s 53 -0.256928 4 H s + 43 -0.201934 3 H s 8 0.190520 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.202002D-01 - MO Center= -9.8D-02, -9.9D-01, -1.0D-01, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.200609D-01 + MO Center= -7.3D-02, -1.0D+00, -7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.158174 3 H s 150 -1.161289 8 H s - 10 -0.867856 1 Li s 98 0.803639 6 Li s - 149 -0.433370 8 H s 42 0.431053 3 H s - 6 -0.362587 1 Li s 94 0.344696 6 Li s - 14 -0.282115 1 Li s 102 0.241155 6 Li s + 43 1.161715 3 H s 150 -1.164859 8 H s + 10 -0.856739 1 Li s 98 0.811057 6 Li s + 149 -0.432070 8 H s 42 0.429637 3 H s + 6 -0.356702 1 Li s 94 0.344461 6 Li s + 14 -0.270608 1 Li s 102 0.245513 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.183433D-01 - MO Center= 3.9D-03, 2.0D-01, 4.0D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.182208D-01 + MO Center= 4.2D-03, 1.9D-01, 7.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242132 7 Li px 66 0.240048 5 Li px - 68 0.238102 5 Li pz 126 -0.236181 7 Li pz - 70 0.178500 5 Li px 128 -0.178702 7 Li px - 72 0.175664 5 Li pz 130 -0.175664 7 Li pz + 124 -0.240788 7 Li px 66 0.239141 5 Li px + 68 0.237083 5 Li pz 126 -0.235192 7 Li pz + 70 0.177735 5 Li px 128 -0.178478 7 Li px + 72 0.175726 5 Li pz 130 -0.174762 7 Li pz + 9 0.148058 1 Li pz 97 -0.148786 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.113555D-01 - MO Center= 7.8D-02, 7.1D-01, 7.9D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.110576D-01 + MO Center= 5.6D-02, 6.9D-01, 5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.888154 6 Li s 10 0.849836 1 Li s - 73 -0.692569 5 Li s 131 -0.691182 7 Li s - 14 0.660392 1 Li s 102 0.642578 6 Li s - 69 -0.495546 5 Li s 127 -0.494452 7 Li s - 33 -0.479769 2 H s 53 -0.479272 4 H s + 98 0.885223 6 Li s 10 0.862404 1 Li s + 73 -0.703651 5 Li s 131 -0.703651 7 Li s + 14 0.668815 1 Li s 102 0.657758 6 Li s + 69 -0.494302 5 Li s 127 -0.494592 7 Li s + 33 -0.488285 2 H s 53 -0.488531 4 H s - Vector 15 Occ=0.000000D+00 E=-7.516212D-02 - MO Center= 3.3D-02, 1.6D+00, 5.1D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.511460D-02 + MO Center= 3.9D-02, 1.5D+00, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.551084 2 H s 53 -0.552052 4 H s - 98 0.530638 6 Li s 10 0.504548 1 Li s - 73 0.424403 5 Li s 131 0.420958 7 Li s - 14 -0.382386 1 Li s 102 -0.291037 6 Li s - 65 -0.279633 5 Li s 123 -0.278716 7 Li s + 33 -0.556596 2 H s 53 -0.556261 4 H s + 98 0.524201 6 Li s 10 0.507214 1 Li s + 73 0.430571 5 Li s 131 0.432225 7 Li s + 14 -0.381664 1 Li s 102 -0.313479 6 Li s + 65 -0.273300 5 Li s 123 -0.273819 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.967940D-02 - MO Center= -7.9D-03, -7.0D-01, -2.1D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.993309D-02 + MO Center= -1.6D-02, -7.1D-01, -1.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.933209 5 Li s 131 -0.934800 7 Li s - 33 0.330972 2 H s 53 -0.329007 4 H s - 69 -0.305905 5 Li s 127 0.306454 7 Li s - 65 -0.300217 5 Li s 75 -0.301572 5 Li py - 123 0.301306 7 Li s 133 0.300948 7 Li py + 73 0.965918 5 Li s 131 -0.964600 7 Li s + 33 0.322067 2 H s 53 -0.323155 4 H s + 69 -0.317468 5 Li s 127 0.317286 7 Li s + 75 -0.300640 5 Li py 133 0.300223 7 Li py + 65 -0.298080 5 Li s 123 0.297601 7 Li s - Vector 17 Occ=0.000000D+00 E=-6.011820D-02 - MO Center= 2.1D-02, 1.7D+00, 3.0D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.000106D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.564782 1 Li s 98 -1.572014 6 Li s - 14 0.804825 1 Li s 102 -0.793035 6 Li s - 150 0.539112 8 H s 43 -0.517030 3 H s - 99 0.346766 6 Li px 101 0.341187 6 Li pz - 11 0.337230 1 Li px 94 -0.333805 6 Li s + 10 1.588860 1 Li s 98 -1.595058 6 Li s + 14 0.540110 1 Li s 102 -0.540228 6 Li s + 150 0.514407 8 H s 43 -0.497340 3 H s + 99 0.348306 6 Li px 11 0.341194 1 Li px + 101 0.342766 6 Li pz 13 0.335348 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.061894D-02 - MO Center= 1.1D-02, -3.7D-01, 1.1D-02, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.048831D-02 + MO Center= 2.2D-03, -4.5D-01, -2.0D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.872592 5 Li s 131 1.870583 7 Li s - 102 -1.100200 6 Li s 14 -0.895360 1 Li s - 104 -0.510013 6 Li py 103 0.467137 6 Li px - 15 -0.459088 1 Li px 105 0.457242 6 Li pz - 17 -0.453926 1 Li pz 16 -0.450862 1 Li py + 73 2.008799 5 Li s 131 2.010784 7 Li s + 102 -1.185052 6 Li s 14 -1.082571 1 Li s + 104 -0.528202 6 Li py 16 -0.477991 1 Li py + 15 -0.469690 1 Li px 17 -0.464937 1 Li pz + 103 0.464188 6 Li px 105 0.454101 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.468354D-02 - MO Center= -4.9D-02, 2.8D-01, 2.2D-02, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.469483D-02 + MO Center= -1.9D-03, -3.7D-02, -1.9D-02, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.918760 7 Li pz 76 -0.906426 5 Li pz - 132 0.908507 7 Li px 74 0.883775 5 Li px - 131 0.776458 7 Li s 127 0.672320 7 Li s - 69 -0.661389 5 Li s 73 -0.641252 5 Li s - 15 -0.627297 1 Li px 17 0.624979 1 Li pz + 76 -0.821690 5 Li pz 134 -0.812127 7 Li pz + 74 0.806868 5 Li px 132 0.806134 7 Li px + 17 0.703800 1 Li pz 105 0.687889 6 Li pz + 15 -0.684334 1 Li px 103 -0.673316 6 Li px + 69 -0.636636 5 Li s 127 0.633554 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.437642D-02 - MO Center= -2.0D-01, -3.8D+00, -2.9D-01, r^2= 5.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.423884D-02 + MO Center= -1.8D-01, -3.8D+00, -1.8D-01, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.126087 1 Li s 73 -7.578836 5 Li s - 131 -7.533859 7 Li s 102 6.967566 6 Li s - 16 2.180918 1 Li py 104 1.927617 6 Li py - 74 1.072868 5 Li px 75 1.070186 5 Li py - 134 1.073852 7 Li pz 133 1.053999 7 Li py + 14 7.939163 1 Li s 73 -7.540022 5 Li s + 131 -7.551387 7 Li s 102 7.155899 6 Li s + 16 2.126351 1 Li py 104 1.970916 6 Li py + 134 1.081989 7 Li pz 75 1.069367 5 Li py + 74 1.055751 5 Li px 133 1.060536 7 Li py - Vector 21 Occ=0.000000D+00 E=-4.340939D-02 - MO Center= 5.5D-02, -3.3D+00, 4.0D-02, r^2= 3.9D+01 + Vector 21 Occ=0.000000D+00 E=-4.315383D-02 + MO Center= 1.4D-02, -3.3D+00, -5.3D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.481394 6 Li s 14 9.682080 1 Li s - 104 -2.399488 6 Li py 43 -2.280384 3 H s - 150 2.271083 8 H s 16 2.066159 1 Li py - 10 1.422469 1 Li s 98 -1.413540 6 Li s - 15 1.293959 1 Li px 17 1.279252 1 Li pz + 102 -10.177976 6 Li s 14 9.643589 1 Li s + 104 -2.357949 6 Li py 43 -2.310169 3 H s + 150 2.305678 8 H s 16 2.102532 1 Li py + 10 1.446899 1 Li s 98 -1.443488 6 Li s + 15 1.266468 1 Li px 17 1.262120 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.242198D-02 - MO Center= 1.6D-02, 1.6D+00, 2.6D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.225545D-02 + MO Center= 3.2D-02, 1.9D+00, 4.0D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.182625 5 Li s 131 -11.177439 7 Li s - 75 -2.452655 5 Li py 133 2.437308 7 Li py - 17 1.497599 1 Li pz 105 1.479885 6 Li pz - 15 -1.468649 1 Li px 103 -1.451286 6 Li px - 134 1.421095 7 Li pz 74 -1.384745 5 Li px + 73 11.268159 5 Li s 131 -11.257571 7 Li s + 75 -2.453300 5 Li py 133 2.437202 7 Li py + 134 1.486172 7 Li pz 17 1.451584 1 Li pz + 74 -1.456742 5 Li px 105 1.444894 6 Li pz + 15 -1.437310 1 Li px 103 -1.427814 6 Li px - Vector 23 Occ=0.000000D+00 E=-3.999664D-02 - MO Center= 8.3D-03, 1.9D+00, 1.4D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.976349D-02 + MO Center= 2.3D-02, 1.9D+00, 3.5D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.153464 1 Li s 73 -6.135729 5 Li s - 131 -6.118255 7 Li s 102 6.027635 6 Li s - 75 1.833069 5 Li py 133 1.818870 7 Li py - 134 1.183196 7 Li pz 74 1.159450 5 Li px - 76 -1.126881 5 Li pz 15 1.114435 1 Li px + 14 6.228352 1 Li s 73 -6.227337 5 Li s + 131 -6.231365 7 Li s 102 6.167569 6 Li s + 75 1.842242 5 Li py 133 1.831852 7 Li py + 134 1.208525 7 Li pz 74 1.181514 5 Li px + 76 -1.136328 5 Li pz 132 -1.128193 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.897282D-02 - MO Center= 8.5D-03, 3.5D-01, 1.1D-02, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.875636D-02 + MO Center= 3.8D-03, 3.1D-01, 6.3D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.926220 7 Li px 74 0.919129 5 Li px - 76 0.911042 5 Li pz 134 -0.904351 7 Li pz - 105 -0.489684 6 Li pz 103 0.482707 6 Li px - 17 0.472853 1 Li pz 15 -0.464119 1 Li px + 132 -0.899571 7 Li px 74 0.890003 5 Li px + 76 0.885700 5 Li pz 134 -0.876408 7 Li pz + 105 -0.518261 6 Li pz 17 0.507486 1 Li pz + 103 0.509144 6 Li px 15 -0.502017 1 Li px + 66 -0.106944 5 Li px 124 0.106457 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.783746D-02 - MO Center= 1.7D-02, -7.7D-01, 1.4D-02, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.773443D-02 + MO Center= 7.7D-05, -7.4D-01, -2.6D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.639538 6 Li pz 103 -2.591328 6 Li px - 17 -2.571070 1 Li pz 15 2.534876 1 Li px - 132 -1.804704 7 Li px 74 1.778956 5 Li px - 76 1.772560 5 Li pz 134 -1.751147 7 Li pz - 101 0.768897 6 Li pz 13 -0.757944 1 Li pz + 105 2.607220 6 Li pz 17 -2.575239 1 Li pz + 103 -2.564100 6 Li px 15 2.535270 1 Li px + 74 1.765886 5 Li px 132 -1.774147 7 Li px + 76 1.747793 5 Li pz 134 -1.738291 7 Li pz + 101 0.780342 6 Li pz 13 -0.773244 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.527328D-02 - MO Center= 3.4D-02, -2.9D-01, 2.9D-02, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-3.513131D-02 + MO Center= 1.5D-02, -2.6D-01, 1.4D-02, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -17.675258 6 Li s 14 17.553680 1 Li s - 103 4.225818 6 Li px 105 4.161653 6 Li pz - 15 4.132867 1 Li px 17 4.061737 1 Li pz - 16 -2.021194 1 Li py 104 1.736092 6 Li py - 74 -1.276503 5 Li px 132 -1.260491 7 Li px + 14 17.612549 1 Li s 102 -17.649232 6 Li s + 103 4.204251 6 Li px 15 4.126843 1 Li px + 105 4.146098 6 Li pz 17 4.050801 1 Li pz + 16 -2.083206 1 Li py 104 1.779856 6 Li py + 74 -1.274535 5 Li px 132 -1.273089 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.305029D-02 - MO Center= -3.1D-03, 1.6D+00, 4.2D-02, r^2= 6.8D+01 + Vector 27 Occ=0.000000D+00 E=-3.289180D-02 + MO Center= 2.6D-02, 1.6D+00, 1.8D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.717390 1 Li s 73 -8.247903 5 Li s - 131 -8.128671 7 Li s 102 7.607271 6 Li s - 75 2.265537 5 Li py 133 2.267978 7 Li py - 10 -1.010817 1 Li s 33 0.958960 2 H s - 53 0.963713 4 H s 16 0.904212 1 Li py + 14 8.266965 1 Li s 131 -7.896998 7 Li s + 73 -7.857239 5 Li s 102 7.462116 6 Li s + 75 2.202845 5 Li py 133 2.198174 7 Li py + 10 -1.113540 1 Li s 33 1.035905 2 H s + 53 1.033834 4 H s 98 -1.012430 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.194437D-02 - MO Center= -2.9D-02, -1.4D+00, -3.3D-02, r^2= 3.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.181889D-02 + MO Center= -2.7D-02, -1.4D+00, -3.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.153316 6 Li s 14 -9.494776 1 Li s - 150 5.080715 8 H s 43 -5.015612 3 H s - 104 3.466276 6 Li py 16 -3.004721 1 Li py - 10 2.438540 1 Li s 98 -2.251095 6 Li s - 73 -1.391196 5 Li s 131 -1.285815 7 Li s + 102 11.520403 6 Li s 14 -9.565042 1 Li s + 150 5.112264 8 H s 43 -5.063885 3 H s + 104 3.296180 6 Li py 16 -2.933284 1 Li py + 10 2.482359 1 Li s 98 -2.336674 6 Li s + 131 -1.259207 7 Li s 15 -0.998603 1 Li px - Vector 29 Occ=0.000000D+00 E=-3.181262D-02 - MO Center= 6.7D-03, -1.9D-01, -2.9D-02, r^2= 7.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.172766D-02 + MO Center= -1.8D-02, -2.6D-01, 4.7D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.430294 5 Li s 131 -19.384571 7 Li s - 76 3.891071 5 Li pz 134 3.874087 7 Li pz - 74 -3.830578 5 Li px 132 -3.822925 7 Li px - 33 0.933436 2 H s 53 -0.924198 4 H s - 133 -0.588939 7 Li py 17 0.553608 1 Li pz + 73 20.034396 5 Li s 131 -19.917688 7 Li s + 76 3.941708 5 Li pz 134 3.913976 7 Li pz + 74 -3.842946 5 Li px 132 -3.843245 7 Li px + 33 0.903853 2 H s 53 -0.902936 4 H s + 17 0.667925 1 Li pz 105 0.667282 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.138069D-02 - MO Center= 5.1D-02, 3.3D-01, 5.0D-02, r^2= 5.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.144254D-02 + MO Center= 4.2D-02, 2.9D-01, 4.1D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -14.094812 5 Li s 131 -14.128406 7 Li s - 14 13.860223 1 Li s 102 13.444659 6 Li s - 75 2.764196 5 Li py 133 2.740079 7 Li py - 98 2.321688 6 Li s 10 2.141019 1 Li s - 134 2.025965 7 Li pz 74 1.971962 5 Li px + 131 -15.551424 7 Li s 73 -15.465039 5 Li s + 14 15.310751 1 Li s 102 14.830584 6 Li s + 75 3.004977 5 Li py 133 2.982730 7 Li py + 98 2.310172 6 Li s 10 2.169205 1 Li s + 134 2.135372 7 Li pz 16 2.115928 1 Li py - Vector 31 Occ=0.000000D+00 E=-2.738513D-02 - MO Center= 4.8D-02, 2.3D+00, 6.1D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.708886D-02 + MO Center= 4.1D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 75.027427 1 Li s 102 -74.821519 6 Li s - 15 8.842265 1 Li px 17 8.731408 1 Li pz - 103 8.645103 6 Li px 105 8.479641 6 Li pz - 104 -5.567955 6 Li py 16 5.036545 1 Li py - 74 3.241242 5 Li px 132 3.234643 7 Li px + 14 76.087469 1 Li s 102 -76.058026 6 Li s + 15 8.954379 1 Li px 17 8.835874 1 Li pz + 103 8.765240 6 Li px 105 8.596455 6 Li pz + 104 -5.667500 6 Li py 16 5.035334 1 Li py + 74 3.234801 5 Li px 132 3.240151 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.342472D-02 - MO Center= -4.3D-02, -2.3D+00, -5.7D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.369172D-02 + MO Center= -4.4D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.249370 6 Li s 73 -36.923951 5 Li s - 131 -36.787903 7 Li s 14 36.408665 1 Li s - 104 7.060576 6 Li py 16 6.796758 1 Li py - 75 5.668235 5 Li py 133 5.609337 7 Li py - 134 3.448893 7 Li pz 15 3.370233 1 Li px + 102 38.408228 6 Li s 14 37.376010 1 Li s + 73 -37.406332 5 Li s 131 -37.388693 7 Li s + 104 7.168567 6 Li py 16 6.903646 1 Li py + 75 5.730615 5 Li py 133 5.691604 7 Li py + 134 3.531503 7 Li pz 15 3.506716 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.195129D-02 - MO Center= -6.6D-02, -2.0D+00, -7.5D-02, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.196688D-02 + MO Center= -5.2D-02, -1.9D+00, -6.0D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.264495 5 Li s 131 -26.284030 7 Li s - 75 -6.095303 5 Li py 133 6.084704 7 Li py - 17 4.349861 1 Li pz 15 -4.280381 1 Li px - 105 4.242409 6 Li pz 103 -4.180457 6 Li px - 69 2.780651 5 Li s 127 -2.780813 7 Li s + 73 27.953589 5 Li s 131 -27.997874 7 Li s + 75 -6.307527 5 Li py 133 6.299265 7 Li py + 17 4.449499 1 Li pz 15 -4.370791 1 Li px + 105 4.377995 6 Li pz 103 -4.307889 6 Li px + 69 2.784110 5 Li s 127 -2.785052 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.712640D-02 - MO Center= 8.9D-03, -3.8D-01, 6.8D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.682180D-02 + MO Center= 1.6D-03, -3.7D-01, 4.6D-05, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.140242 6 Li pz 103 -5.042673 6 Li px - 17 -4.945240 1 Li pz 15 4.887816 1 Li px - 132 -3.768878 7 Li px 76 3.703889 5 Li pz - 74 3.613604 5 Li px 134 -3.551000 7 Li pz - 13 0.996859 1 Li pz 101 -1.000076 6 Li pz + 105 5.136129 6 Li pz 103 -5.054827 6 Li px + 17 -5.028669 1 Li pz 15 4.948695 1 Li px + 132 -3.723244 7 Li px 74 3.648710 5 Li px + 76 3.663888 5 Li pz 134 -3.589110 7 Li pz + 101 -1.003388 6 Li pz 13 0.996145 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.477707D-02 - MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.453517D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.716995 1 Li s 102 -21.323969 6 Li s - 103 5.682040 6 Li px 105 5.604778 6 Li pz - 15 5.515492 1 Li px 17 5.409329 1 Li pz - 16 -5.261648 1 Li py 104 4.941814 6 Li py - 132 -2.307474 7 Li px 76 -2.285247 5 Li pz + 14 22.779513 1 Li s 102 -22.571432 6 Li s + 103 5.832478 6 Li px 105 5.766401 6 Li pz + 15 5.660978 1 Li px 17 5.547516 1 Li pz + 16 -5.302397 1 Li py 104 4.909003 6 Li py + 132 -2.304118 7 Li px 74 -2.275970 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.301041D-02 - MO Center= 3.2D-02, 1.3D+00, 3.3D-02, r^2= 7.7D+01 + Vector 36 Occ=0.000000D+00 E=-1.352248D-02 + MO Center= 1.9D-02, 9.5D-01, 2.1D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.906830 5 Li s 131 -46.800569 7 Li s - 134 7.589871 7 Li pz 74 -7.459490 5 Li px - 76 7.346402 5 Li pz 132 -7.242221 7 Li px - 75 -5.069177 5 Li py 133 4.978008 7 Li py - 17 2.521402 1 Li pz 15 -2.484827 1 Li px + 73 44.359667 5 Li s 131 -44.366196 7 Li s + 134 7.381503 7 Li pz 74 -7.241951 5 Li px + 76 7.172297 5 Li pz 132 -7.075287 7 Li px + 75 -4.538267 5 Li py 133 4.465031 7 Li py + 69 2.355224 5 Li s 127 -2.360156 7 Li s - Vector 37 Occ=0.000000D+00 E=-1.171018D-02 - MO Center= 1.8D-02, 1.3D+00, 3.7D-02, r^2= 4.2D+01 + Vector 37 Occ=0.000000D+00 E=-1.151362D-02 + MO Center= 3.2D-02, 1.6D+00, 3.5D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.486373 5 Li s 131 -14.347497 7 Li s - 69 -7.383979 5 Li s 127 7.400666 7 Li s - 33 -3.813813 2 H s 53 3.783431 4 H s - 75 -3.765725 5 Li py 133 3.734652 7 Li py - 71 2.605871 5 Li py 129 -2.595822 7 Li py + 73 17.507080 5 Li s 131 -17.373449 7 Li s + 69 -7.293950 5 Li s 127 7.292283 7 Li s + 75 -4.090983 5 Li py 133 4.052068 7 Li py + 33 -3.921146 2 H s 53 3.911087 4 H s + 71 2.589775 5 Li py 129 -2.574837 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.032732D-02 - MO Center= -6.7D-02, -1.9D+00, -8.0D-02, r^2= 5.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.059660D-02 + MO Center= -5.0D-02, -1.8D+00, -6.1D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.359054 1 Li s 131 -28.708306 7 Li s - 73 -28.423189 5 Li s 102 27.776555 6 Li s - 104 5.601327 6 Li py 16 5.425201 1 Li py - 53 4.103977 4 H s 33 4.079251 2 H s - 75 4.071658 5 Li py 133 4.087814 7 Li py + 14 30.548746 1 Li s 73 -29.838305 5 Li s + 131 -29.841977 7 Li s 102 29.157948 6 Li s + 104 5.809853 6 Li py 16 5.624761 1 Li py + 75 4.336275 5 Li py 133 4.311046 7 Li py + 33 4.189224 2 H s 53 4.201891 4 H s - Vector 39 Occ=0.000000D+00 E=-8.846926D-03 - MO Center= 6.2D-02, 2.7D+00, 7.3D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.801030D-03 + MO Center= 5.0D-02, 2.6D+00, 7.2D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.121592 1 Li s 73 -21.786539 5 Li s - 131 -21.787956 7 Li s 102 20.679516 6 Li s - 69 5.177324 5 Li s 127 5.158674 7 Li s - 98 -4.215805 6 Li s 75 4.077816 5 Li py - 133 4.044261 7 Li py 10 -3.949599 1 Li s + 14 19.014372 1 Li s 73 -18.221983 5 Li s + 131 -18.282053 7 Li s 102 17.710344 6 Li s + 69 5.324681 5 Li s 127 5.335029 7 Li s + 98 -3.831074 6 Li s 10 -3.703841 1 Li s + 75 3.553632 5 Li py 133 3.534293 7 Li py - Vector 40 Occ=0.000000D+00 E= 1.445257D-04 - MO Center= 2.7D-02, -7.1D-01, 2.3D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 4.427626D-04 + MO Center= 6.2D-03, -7.0D-01, 2.6D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.823596 1 Li s 102 -102.117490 6 Li s - 15 12.747419 1 Li px 17 12.579552 1 Li pz - 103 12.471344 6 Li px 105 12.226708 6 Li pz - 10 10.135242 1 Li s 98 -9.452906 6 Li s - 104 -8.239696 6 Li py 16 7.249412 1 Li py + 14 103.366529 1 Li s 102 -103.608080 6 Li s + 15 12.864210 1 Li px 17 12.697079 1 Li pz + 103 12.595925 6 Li px 105 12.354581 6 Li pz + 10 10.262042 1 Li s 98 -9.925316 6 Li s + 104 -8.332075 6 Li py 16 7.310953 1 Li py - Vector 41 Occ=0.000000D+00 E= 3.061897D-03 - MO Center= -7.1D-02, -1.7D+00, -7.8D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.336548D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.305648 6 Li s 73 -13.736763 5 Li s - 131 -13.759081 7 Li s 14 9.415034 1 Li s - 98 7.072231 6 Li s 69 -6.524297 5 Li s - 127 -6.520233 7 Li s 10 6.082989 1 Li s - 100 3.525791 6 Li py 12 3.349677 1 Li py + 102 15.751294 6 Li s 73 -13.539954 5 Li s + 131 -13.538447 7 Li s 14 11.556518 1 Li s + 98 6.669781 6 Li s 69 -6.450928 5 Li s + 127 -6.449933 7 Li s 10 6.176711 1 Li s + 100 3.453477 6 Li py 12 3.342228 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.122651D-02 - MO Center= 3.3D-03, 1.1D-01, 4.3D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.139649D-02 + MO Center= 2.9D-03, 9.6D-02, 3.4D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.928179 7 Li px 72 0.914852 5 Li pz - 70 0.894665 5 Li px 130 -0.881687 7 Li pz - 132 0.707092 7 Li px 76 -0.696929 5 Li pz - 74 -0.693271 5 Li px 134 0.681012 7 Li pz - 13 0.659051 1 Li pz 101 -0.658346 6 Li pz + 128 -0.916307 7 Li px 72 0.901352 5 Li pz + 70 0.896104 5 Li px 130 -0.880773 7 Li pz + 132 0.700195 7 Li px 74 -0.686862 5 Li px + 76 -0.688907 5 Li pz 134 0.676279 7 Li pz + 13 0.667312 1 Li pz 101 -0.667565 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.290272D-02 - MO Center= 1.7D-02, 1.3D+00, 2.9D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.301573D-02 + MO Center= 2.1D-02, 1.3D+00, 2.7D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.918986 5 Li s 131 -21.880050 7 Li s - 127 4.285004 7 Li s 69 -4.260014 5 Li s - 76 3.903452 5 Li pz 134 3.916025 7 Li pz - 74 -3.863867 5 Li px 132 -3.851099 7 Li px - 33 -3.157768 2 H s 53 3.152086 4 H s + 73 21.354140 5 Li s 131 -21.345875 7 Li s + 69 -4.388493 5 Li s 127 4.391197 7 Li s + 76 3.831984 5 Li pz 134 3.845052 7 Li pz + 74 -3.793436 5 Li px 132 -3.782155 7 Li px + 33 -3.218041 2 H s 53 3.218757 4 H s - Vector 44 Occ=0.000000D+00 E= 2.398225D-02 - MO Center= -1.5D-02, -9.1D-01, -1.9D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.400042D-02 + MO Center= -1.5D-02, -9.2D-01, -1.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.308496 1 Li s 102 -55.217066 6 Li s - 10 15.216110 1 Li s 98 -15.232904 6 Li s - 15 5.885169 1 Li px 17 5.813298 1 Li pz - 103 5.738543 6 Li px 105 5.625970 6 Li pz - 11 5.012153 1 Li px 13 4.944268 1 Li pz + 14 55.702703 1 Li s 102 -55.626981 6 Li s + 10 15.407257 1 Li s 98 -15.409473 6 Li s + 15 5.908236 1 Li px 17 5.837879 1 Li pz + 103 5.761863 6 Li px 105 5.651672 6 Li pz + 11 5.050170 1 Li px 13 4.982755 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.663663D-02 - MO Center= 1.3D-02, 3.3D-01, 1.2D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.652989D-02 + MO Center= 7.6D-03, 3.3D-01, 8.0D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.656091 6 Li s 14 23.818559 1 Li s - 73 -23.870823 5 Li s 131 -23.918052 7 Li s - 69 -9.612066 5 Li s 127 -9.598003 7 Li s - 98 5.770817 6 Li s 10 5.652581 1 Li s - 104 4.294514 6 Li py 16 4.097314 1 Li py + 102 23.874401 6 Li s 14 23.589230 1 Li s + 73 -23.372802 5 Li s 131 -23.378138 7 Li s + 69 -9.575263 5 Li s 127 -9.570573 7 Li s + 98 5.717337 6 Li s 10 5.659926 1 Li s + 104 4.192577 6 Li py 16 4.046664 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.813757D-02 - MO Center= -1.6D-03, 3.8D-01, 2.1D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.807129D-02 + MO Center= 1.1D-02, 4.0D-01, 5.4D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.717896 5 Li s 127 4.699309 7 Li s - 102 -3.847140 6 Li s 14 -3.312202 1 Li s - 73 2.831093 5 Li s 43 2.714258 3 H s - 98 -2.658254 6 Li s 131 2.636972 7 Li s - 150 2.607740 8 H s 71 -2.461334 5 Li py + 69 4.527974 5 Li s 127 4.532332 7 Li s + 102 -3.165013 6 Li s 14 -2.963133 1 Li s + 43 2.789843 3 H s 150 2.704405 8 H s + 98 -2.674367 6 Li s 10 -2.520542 1 Li s + 71 -2.437768 5 Li py 129 -2.442948 7 Li py - Vector 47 Occ=0.000000D+00 E= 3.962267D-02 - MO Center= 1.7D-02, 3.6D-01, 6.8D-04, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.941913D-02 + MO Center= 3.0D-03, 3.5D-01, 1.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.900878 5 Li s 131 -27.897367 7 Li s - 33 -5.066697 2 H s 53 5.073045 4 H s - 75 -4.045737 5 Li py 133 4.008884 7 Li py - 69 3.817168 5 Li s 127 -3.831367 7 Li s - 134 3.177889 7 Li pz 74 -3.107311 5 Li px + 73 27.618758 5 Li s 131 -27.623304 7 Li s + 33 -5.163044 2 H s 53 5.162209 4 H s + 75 -4.009467 5 Li py 133 3.981187 7 Li py + 69 3.562594 5 Li s 127 -3.552048 7 Li s + 134 3.156445 7 Li pz 74 -3.088230 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.106245D-02 - MO Center= 2.6D-02, 5.8D-01, 2.7D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.106505D-02 + MO Center= 2.0D-02, 5.1D-01, 2.3D-02, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -8.676589 6 Li s 69 8.584498 5 Li s - 127 8.585473 7 Li s 14 -7.736638 1 Li s - 131 7.033524 7 Li s 73 6.954331 5 Li s - 43 -3.939902 3 H s 150 -3.934431 8 H s - 104 -1.982232 6 Li py 53 -1.827086 4 H s + 102 8.973351 6 Li s 69 -8.672446 5 Li s + 127 -8.673540 7 Li s 14 8.418179 1 Li s + 73 -7.457981 5 Li s 131 -7.454267 7 Li s + 43 3.852220 3 H s 150 3.841388 8 H s + 104 2.061717 6 Li py 33 2.005838 2 H s - Vector 49 Occ=0.000000D+00 E= 4.996796D-02 - MO Center= -2.3D-02, -1.4D-01, -2.3D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.025581D-02 + MO Center= -1.8D-02, -1.2D-01, -1.9D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 16.265228 1 Li s 14 -16.267817 1 Li s - 98 -16.299319 6 Li s 102 15.450936 6 Li s - 43 -4.658257 3 H s 150 4.609486 8 H s - 100 -4.183489 6 Li py 12 3.925128 1 Li py - 16 -3.198590 1 Li py 104 3.115011 6 Li py + 14 -16.914752 1 Li s 10 16.793178 1 Li s + 98 -16.759103 6 Li s 102 16.341830 6 Li s + 43 -4.560918 3 H s 150 4.513805 8 H s + 100 -4.194955 6 Li py 12 3.952409 1 Li py + 16 -3.196640 1 Li py 104 3.172969 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.003315D-02 - MO Center= -1.5D-01, -4.7D-01, -1.5D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.025367D-02 + MO Center= -9.4D-02, -4.7D-01, -9.8D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.569188 1 Li pz 15 -2.525789 1 Li px - 13 -2.441549 1 Li pz 11 2.397744 1 Li px - 105 -2.344351 6 Li pz 103 2.312107 6 Li px - 101 2.134327 6 Li pz 99 -2.109172 6 Li px - 74 -1.831754 5 Li px 134 1.803909 7 Li pz + 17 2.542728 1 Li pz 15 -2.509153 1 Li px + 105 -2.409768 6 Li pz 13 -2.391353 1 Li pz + 11 2.357717 1 Li px 103 2.365565 6 Li px + 101 2.208232 6 Li pz 99 -2.168158 6 Li px + 74 -1.818072 5 Li px 134 1.788679 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.214247D-02 - MO Center= 1.1D-01, -1.7D+00, 9.3D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.205039D-02 + MO Center= 5.3D-02, -1.8D+00, 4.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.092384 5 Li s 131 -13.082518 7 Li s - 69 -7.900310 5 Li s 127 7.890499 7 Li s - 33 4.244759 2 H s 53 -4.241738 4 H s - 101 -2.548744 6 Li pz 99 2.480098 6 Li px - 75 -2.412724 5 Li py 133 2.400960 7 Li py + 73 12.331344 5 Li s 131 -12.325003 7 Li s + 69 -7.738573 5 Li s 127 7.734859 7 Li s + 33 4.308440 2 H s 53 -4.309419 4 H s + 101 -2.505042 6 Li pz 99 2.473325 6 Li px + 75 -2.351018 5 Li py 133 2.341764 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.241458D-02 - MO Center= 2.8D-03, -1.3D+00, -7.9D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.248313D-02 + MO Center= -7.5D-03, -1.3D+00, -1.1D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.396463 6 Li s 14 31.408862 1 Li s - 98 15.438647 6 Li s 10 -15.010753 1 Li s - 150 5.216379 8 H s 43 -5.082205 3 H s - 103 4.253495 6 Li px 15 4.191119 1 Li px - 105 4.166363 6 Li pz 17 4.102333 1 Li pz + 102 -32.591805 6 Li s 14 31.812617 1 Li s + 98 15.253194 6 Li s 10 -14.913530 1 Li s + 150 5.259610 8 H s 43 -5.151264 3 H s + 103 4.287967 6 Li px 15 4.235871 1 Li px + 105 4.217587 6 Li pz 17 4.181292 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.875660D-02 - MO Center= -2.4D-02, -1.1D+00, -2.9D-02, r^2= 2.0D+01 + Vector 53 Occ=0.000000D+00 E= 6.866075D-02 + MO Center= -2.3D-02, -1.1D+00, -2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.556782 6 Li s 73 -10.612091 5 Li s - 131 -10.601940 7 Li s 14 9.978277 1 Li s - 69 8.191771 5 Li s 127 8.189561 7 Li s - 33 -7.554604 2 H s 53 -7.557594 4 H s - 98 -4.360425 6 Li s 10 -3.917501 1 Li s + 102 9.154014 6 Li s 73 -8.612202 5 Li s + 131 -8.599326 7 Li s 14 8.367483 1 Li s + 33 -8.076984 2 H s 53 -8.080730 4 H s + 69 6.633200 5 Li s 127 6.632631 7 Li s + 98 -2.740742 6 Li s 10 -2.577851 1 Li s - Vector 54 Occ=0.000000D+00 E= 7.026317D-02 - MO Center= -1.1D-02, -5.0D-01, -1.2D-02, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 6.996509D-02 + MO Center= -7.9D-03, -4.8D-01, -9.4D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.716237 1 Li s 73 -21.383331 5 Li s - 131 -21.398004 7 Li s 102 19.205191 6 Li s - 10 -17.365222 1 Li s 69 17.167547 5 Li s - 127 17.161433 7 Li s 98 -16.746617 6 Li s - 150 -6.667839 8 H s 43 -6.537722 3 H s + 14 23.569481 1 Li s 73 -21.930394 5 Li s + 131 -21.940151 7 Li s 102 20.456732 6 Li s + 69 17.816729 5 Li s 127 17.818587 7 Li s + 10 -17.555522 1 Li s 98 -17.104026 6 Li s + 43 -6.705144 3 H s 150 -6.667487 8 H s - Vector 55 Occ=0.000000D+00 E= 7.218501D-02 - MO Center= -6.5D-03, 3.2D-01, -5.8D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.216636D-02 + MO Center= -5.2D-03, 3.4D-01, -3.4D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -28.690720 6 Li s 14 26.873063 1 Li s - 43 7.279909 3 H s 150 -6.424267 8 H s - 103 4.509922 6 Li px 105 4.430477 6 Li pz - 15 4.359131 1 Li px 17 4.286765 1 Li pz - 98 4.225039 6 Li s 10 -2.061858 1 Li s + 102 -29.092720 6 Li s 14 27.763165 1 Li s + 43 7.166935 3 H s 150 -6.576697 8 H s + 103 4.550422 6 Li px 105 4.480620 6 Li pz + 15 4.445617 1 Li px 17 4.376113 1 Li pz + 98 3.921275 6 Li s 10 -2.421275 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.365791D-02 - MO Center= -5.1D-03, -4.4D-01, -8.8D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.317567D-02 + MO Center= -7.9D-03, -4.1D-01, -1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.539863 5 Li s 131 -16.536485 7 Li s - 134 2.908095 7 Li pz 74 -2.861855 5 Li px - 76 2.859533 5 Li pz 132 -2.820383 7 Li px - 33 1.580371 2 H s 53 -1.587219 4 H s - 97 -1.432351 6 Li pz 9 -1.417437 1 Li pz + 73 16.235005 5 Li s 131 -16.224551 7 Li s + 134 2.852706 7 Li pz 74 -2.802184 5 Li px + 76 2.815555 5 Li pz 132 -2.771426 7 Li px + 53 -1.774479 4 H s 33 1.764946 2 H s + 9 -1.431824 1 Li pz 97 -1.434037 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.489351D-02 - MO Center= 6.2D-03, 8.5D-01, 1.3D-02, r^2= 2.5D+01 + Vector 57 Occ=0.000000D+00 E= 8.563886D-02 + MO Center= 9.8D-03, 8.6D-01, 1.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.471625 5 Li s 131 -15.457315 7 Li s - 69 -7.449825 5 Li s 127 7.453579 7 Li s - 33 -5.726249 2 H s 53 5.715016 4 H s - 71 2.718453 5 Li py 129 -2.704388 7 Li py - 75 -2.452804 5 Li py 133 2.428403 7 Li py + 73 14.985730 5 Li s 131 -14.980893 7 Li s + 69 -7.505688 5 Li s 127 7.517527 7 Li s + 33 -5.695879 2 H s 53 5.695078 4 H s + 71 2.745599 5 Li py 129 -2.733219 7 Li py + 75 -2.413505 5 Li py 133 2.391385 7 Li py - Vector 58 Occ=0.000000D+00 E= 9.987491D-02 - MO Center= 9.7D-03, -3.4D-01, 5.8D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.992170D-02 + MO Center= 6.3D-03, -3.0D-01, 3.9D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.566928 1 Li s 102 11.076741 6 Li s - 73 -10.924975 5 Li s 131 -10.947590 7 Li s - 69 -10.122735 5 Li s 127 -10.106286 7 Li s - 33 5.528934 2 H s 53 5.536922 4 H s - 43 4.362618 3 H s 150 4.229006 8 H s + 14 10.991667 1 Li s 102 10.635861 6 Li s + 73 -10.430065 5 Li s 131 -10.429407 7 Li s + 69 -10.029387 5 Li s 127 -10.024239 7 Li s + 33 5.648524 2 H s 53 5.650116 4 H s + 43 4.304139 3 H s 150 4.193302 8 H s - Vector 59 Occ=0.000000D+00 E= 1.101157D-01 - MO Center= -1.7D-02, -4.8D-01, -1.9D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.108029D-01 + MO Center= -1.5D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.359818 6 Li s 14 46.979265 1 Li s - 10 11.655737 1 Li s 98 -11.564120 6 Li s - 15 5.368450 1 Li px 17 5.302052 1 Li pz - 103 5.274184 6 Li px 105 5.167026 6 Li pz - 104 -4.278286 6 Li py 11 3.985322 1 Li px + 14 47.676303 1 Li s 102 -47.877144 6 Li s + 10 11.914416 1 Li s 98 -11.864088 6 Li s + 15 5.425574 1 Li px 17 5.359076 1 Li pz + 103 5.308578 6 Li px 105 5.202971 6 Li pz + 104 -4.298613 6 Li py 11 4.052553 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.237269D-01 - MO Center= 1.1D-03, -5.4D-02, -1.5D-04, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.232254D-01 + MO Center= -4.5D-04, -5.4D-02, -2.6D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 4.479778 6 Li s 69 -4.033570 5 Li s - 127 -4.025537 7 Li s 73 -3.902476 5 Li s - 131 -3.905876 7 Li s 98 3.669487 6 Li s - 14 3.544123 1 Li s 10 3.445653 1 Li s - 65 2.213580 5 Li s 96 -2.222118 6 Li py + 102 4.488119 6 Li s 73 -4.118399 5 Li s + 131 -4.116105 7 Li s 69 -4.007069 5 Li s + 127 -4.009256 7 Li s 14 3.974528 1 Li s + 98 3.414421 6 Li s 10 3.289731 1 Li s + 65 2.211375 5 Li s 96 -2.219669 6 Li py - Vector 61 Occ=0.000000D+00 E= 1.639427D-01 - MO Center= -3.3D-03, -5.2D-01, -5.6D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.643518D-01 + MO Center= -6.0D-03, -5.4D-01, -8.5D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.771098 6 Li s 73 -8.008640 5 Li s - 131 -8.008449 7 Li s 14 7.763097 1 Li s - 69 -5.505478 5 Li s 127 -5.502254 7 Li s - 98 4.487218 6 Li s 10 4.206047 1 Li s - 100 2.451804 6 Li py 12 2.328237 1 Li py + 102 8.685318 6 Li s 14 8.249829 1 Li s + 73 -8.194777 5 Li s 131 -8.199934 7 Li s + 69 -5.574745 5 Li s 127 -5.573272 7 Li s + 98 4.366119 6 Li s 10 4.215819 1 Li s + 100 2.457636 6 Li py 12 2.351956 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.706178D-01 - MO Center= 6.7D-03, 4.3D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.704773D-01 + MO Center= 7.8D-03, 4.4D-01, 9.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.800720 5 Li dxy 145 -0.793335 7 Li dyz - 142 -0.770628 7 Li dxy 87 0.752856 5 Li dyz - 88 0.439956 5 Li dzz 141 -0.436696 7 Li dxx - 83 -0.404114 5 Li dxx 146 0.400731 7 Li dzz - 116 0.288811 6 Li dyz 28 -0.281704 1 Li dyz + 84 0.798474 5 Li dxy 145 -0.789963 7 Li dyz + 142 -0.768737 7 Li dxy 87 0.751404 5 Li dyz + 88 0.442354 5 Li dzz 141 -0.438866 7 Li dxx + 83 -0.406923 5 Li dxx 146 0.403322 7 Li dzz + 116 0.286538 6 Li dyz 113 -0.281072 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.856761D-01 - MO Center= -2.2D-02, -7.2D-01, -2.6D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.862770D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.987712 1 Li s 102 -3.985529 6 Li s - 98 2.670484 6 Li s 10 -2.480973 1 Li s - 42 2.244579 3 H s 149 -2.231351 8 H s - 150 -1.774732 8 H s 43 1.745181 3 H s - 27 -0.826627 1 Li dyy 115 0.814456 6 Li dyy + 14 4.270577 1 Li s 102 -4.283691 6 Li s + 98 2.685400 6 Li s 10 -2.538088 1 Li s + 42 2.250462 3 H s 149 -2.236325 8 H s + 150 -1.761496 8 H s 43 1.745193 3 H s + 27 -0.833446 1 Li dyy 115 0.820579 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.952162D-01 - MO Center= -2.5D-02, -3.0D-01, -2.6D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.950324D-01 + MO Center= -9.0D-03, -3.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.642094 6 Li pz 95 0.632216 6 Li px - 28 -0.583143 1 Li dyz 9 0.576835 1 Li pz - 25 0.570630 1 Li dxy 7 -0.564993 1 Li px - 88 -0.539691 5 Li dzz 141 0.541755 7 Li dxx - 116 0.538252 6 Li dyz 113 -0.533513 6 Li dxy + 97 0.627820 6 Li pz 95 -0.618037 6 Li px + 9 -0.613110 1 Li pz 7 0.603927 1 Li px + 28 0.579307 1 Li dyz 25 -0.566569 1 Li dxy + 116 -0.542695 6 Li dyz 113 0.537691 6 Li dxy + 83 -0.523421 5 Li dxx 146 0.524478 7 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.959347D-01 - MO Center= 2.1D-02, 3.3D-01, 2.3D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.963318D-01 + MO Center= 7.1D-03, 3.2D-01, 8.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.479791 5 Li s 131 3.475977 7 Li s - 33 3.408635 2 H s 53 -3.405651 4 H s - 127 -1.070607 7 Li s 69 1.063980 5 Li s - 32 0.932064 2 H s 52 -0.932845 4 H s - 65 0.901507 5 Li s 123 -0.901964 7 Li s + 33 3.500228 2 H s 53 -3.503636 4 H s + 73 -3.511185 5 Li s 131 3.513611 7 Li s + 69 1.098533 5 Li s 127 -1.097554 7 Li s + 32 0.933569 2 H s 52 -0.934210 4 H s + 65 0.922514 5 Li s 123 -0.921752 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.241940D-01 - MO Center= -8.6D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.234095D-01 + MO Center= -8.4D-03, -5.2D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.097079 5 Li s 131 -7.095266 7 Li s - 33 -5.282038 2 H s 53 5.284381 4 H s - 69 -1.967337 5 Li s 127 1.971332 7 Li s - 32 -1.928749 2 H s 52 1.932283 4 H s - 65 -1.661084 5 Li s 123 1.659864 7 Li s + 73 7.175525 5 Li s 131 -7.180363 7 Li s + 33 -5.415667 2 H s 53 5.427586 4 H s + 69 -2.039241 5 Li s 127 2.045125 7 Li s + 52 1.974489 4 H s 32 -1.962680 2 H s + 65 -1.713789 5 Li s 123 1.711250 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.281110D-01 - MO Center= 1.4D-02, -4.2D-01, 1.1D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.296789D-01 + MO Center= 1.1D-02, -4.2D-01, 8.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.868179 6 Li s 10 6.726173 1 Li s - 32 -5.644400 2 H s 52 -5.643960 4 H s - 69 -5.241984 5 Li s 127 -5.241436 7 Li s - 33 -3.288016 2 H s 53 -3.282074 4 H s - 6 2.250818 1 Li s 125 -2.257613 7 Li py + 98 7.022793 6 Li s 10 6.971746 1 Li s + 32 -5.716010 2 H s 52 -5.713777 4 H s + 69 -5.469476 5 Li s 127 -5.462997 7 Li s + 33 -3.370631 2 H s 53 -3.366180 4 H s + 125 -2.400751 7 Li py 67 -2.383924 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.501409D-01 - MO Center= -4.3D-02, -2.4D-01, -4.3D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.494815D-01 + MO Center= -3.6D-02, -2.5D-01, -3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.430080 1 Li s 73 -7.474364 5 Li s - 131 -7.467951 7 Li s 102 6.718933 6 Li s - 65 2.343974 5 Li s 123 2.340089 7 Li s - 69 -1.990543 5 Li s 127 -1.994656 7 Li s - 8 -1.928827 1 Li py 96 -1.935248 6 Li py + 14 8.275855 1 Li s 73 -7.421115 5 Li s + 131 -7.420064 7 Li s 102 6.774712 6 Li s + 65 2.377092 5 Li s 123 2.377543 7 Li s + 126 -2.015000 7 Li pz 8 -1.987572 1 Li py + 96 -1.995660 6 Li py 66 -1.976231 5 Li px - Vector 69 Occ=0.000000D+00 E= 2.523835D-01 - MO Center= 2.2D-02, -8.9D-01, 1.7D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.519054D-01 + MO Center= 1.5D-02, -9.0D-01, 1.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.200666 6 Li s 14 29.524907 1 Li s - 94 7.287840 6 Li s 6 -7.134654 1 Li s - 95 -5.698035 6 Li px 7 -5.654075 1 Li px - 9 -5.571855 1 Li pz 97 -5.598778 6 Li pz - 15 3.239884 1 Li px 17 3.198824 1 Li pz + 102 -30.619706 6 Li s 14 30.153450 1 Li s + 94 7.488059 6 Li s 6 -7.374577 1 Li s + 7 -5.778712 1 Li px 95 -5.794677 6 Li px + 9 -5.693994 1 Li pz 97 -5.691988 6 Li pz + 15 3.292189 1 Li px 17 3.250711 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.571995D-01 - MO Center= -1.7D-03, 2.5D-01, -9.0D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.566849D-01 + MO Center= -1.0D-03, 2.6D-01, 1.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.121574 5 Li s 127 7.115923 7 Li s - 14 3.212584 1 Li s 73 -3.130013 5 Li s - 131 -3.126188 7 Li s 10 -3.100308 1 Li s - 65 3.044300 5 Li s 123 3.041651 7 Li s - 98 -2.890836 6 Li s 43 -2.787773 3 H s + 69 7.069059 5 Li s 127 7.070853 7 Li s + 65 3.051680 5 Li s 123 3.051283 7 Li s + 10 -2.966446 1 Li s 73 -2.903058 5 Li s + 131 -2.900805 7 Li s 98 -2.818026 6 Li s + 14 2.779579 1 Li s 43 -2.752368 3 H s - Vector 71 Occ=0.000000D+00 E= 2.671277D-01 - MO Center= -1.3D-02, -6.2D-01, -1.5D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.681745D-01 + MO Center= -1.6D-02, -6.3D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.036713 6 Li dxx 117 -1.037761 6 Li dzz - 24 1.001869 1 Li dxx 29 -1.000417 1 Li dzz - 128 0.587906 7 Li px 72 -0.580352 5 Li pz - 131 0.472565 7 Li s 73 -0.465833 5 Li s - 83 0.383407 5 Li dxx 146 -0.383807 7 Li dzz + 112 1.043756 6 Li dxx 117 -1.045001 6 Li dzz + 24 1.014274 1 Li dxx 29 -1.012017 1 Li dzz + 128 0.593025 7 Li px 72 -0.588883 5 Li pz + 131 0.506911 7 Li s 73 -0.503006 5 Li s + 83 0.383435 5 Li dxx 69 -0.381437 5 Li s - Vector 72 Occ=0.000000D+00 E= 2.703588D-01 - MO Center= 2.0D-02, 8.1D-01, 2.4D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.697734D-01 + MO Center= 2.1D-02, 8.0D-01, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.817062 5 Li s 131 -5.802874 7 Li s - 69 4.337415 5 Li s 127 -4.340721 7 Li s - 33 -2.433220 2 H s 53 2.436242 4 H s - 130 1.805216 7 Li pz 70 -1.776843 5 Li px - 72 1.725981 5 Li pz 128 -1.699456 7 Li px + 73 5.743621 5 Li s 131 -5.748113 7 Li s + 69 4.215187 5 Li s 127 -4.214871 7 Li s + 33 -2.509686 2 H s 53 2.509359 4 H s + 130 1.786805 7 Li pz 70 -1.758041 5 Li px + 72 1.700444 5 Li pz 128 -1.672932 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.915905D-01 - MO Center= -9.3D-02, 3.9D-01, -9.0D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.915852D-01 + MO Center= -6.7D-02, 5.4D-01, -6.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.167486 1 Li s 102 -7.389453 6 Li s - 73 -5.565674 5 Li s 131 -5.555989 7 Li s - 6 -3.973910 1 Li s 65 3.610204 5 Li s - 123 3.607982 7 Li s 8 -3.386416 1 Li py - 7 -3.326642 1 Li px 9 -3.290325 1 Li pz + 14 12.403424 1 Li s 73 -6.304767 5 Li s + 131 -6.300957 7 Li s 65 4.095300 5 Li s + 123 4.093879 7 Li s 8 -3.521082 1 Li py + 126 -3.343251 7 Li pz 66 -3.288190 5 Li px + 42 -3.183748 3 H s 96 -3.076613 6 Li py - Vector 74 Occ=0.000000D+00 E= 2.923915D-01 - MO Center= 7.9D-02, -2.1D-03, 7.8D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.926385D-01 + MO Center= 6.7D-02, -1.0D-01, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.214271 6 Li s 14 -17.406289 1 Li s - 94 -5.013368 6 Li s 10 4.642486 1 Li s - 98 -4.638010 6 Li s 95 4.223821 6 Li px - 97 4.143690 6 Li pz 73 -3.510018 5 Li s - 131 -3.510901 7 Li s 6 3.156313 1 Li s + 102 24.306746 6 Li s 14 -20.722388 1 Li s + 94 -5.007533 6 Li s 98 -4.330057 6 Li s + 95 4.238369 6 Li px 10 4.171233 1 Li s + 97 4.160265 6 Li pz 6 3.983358 1 Li s + 7 3.578502 1 Li px 9 3.521501 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.975745D-01 - MO Center= 1.1D-03, -6.4D-03, 7.4D-04, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 2.977409D-01 + MO Center= -7.8D-03, -8.9D-02, -7.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.680554 1 Li s 98 -6.657545 6 Li s - 14 -5.396307 1 Li s 102 4.823575 6 Li s - 149 3.465638 8 H s 42 -3.109118 3 H s - 11 1.382501 1 Li px 13 1.364385 1 Li pz - 99 1.367908 6 Li px 101 1.340965 6 Li pz + 14 8.270189 1 Li s 102 -7.967187 6 Li s + 10 -7.348458 1 Li s 98 7.347363 6 Li s + 149 -3.326806 8 H s 42 3.090011 3 H s + 6 -1.493432 1 Li s 7 -1.451386 1 Li px + 9 -1.432471 1 Li pz 11 -1.424069 1 Li px - Vector 76 Occ=0.000000D+00 E= 3.141351D-01 - MO Center= 2.0D-02, 6.7D-02, 1.9D-02, r^2= 9.6D+00 + Vector 76 Occ=0.000000D+00 E= 3.142878D-01 + MO Center= 1.6D-02, 9.1D-02, 1.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.309480 6 Li s 14 5.260836 1 Li s - 73 -5.224614 5 Li s 131 -5.207590 7 Li s - 69 4.527632 5 Li s 127 4.518796 7 Li s - 43 -3.552891 3 H s 10 -3.464165 1 Li s - 150 -3.460447 8 H s 98 -3.124339 6 Li s + 14 5.007667 1 Li s 102 5.014754 6 Li s + 73 -4.935934 5 Li s 131 -4.937588 7 Li s + 69 4.597626 5 Li s 127 4.600240 7 Li s + 43 -3.650795 3 H s 10 -3.563146 1 Li s + 150 -3.547043 8 H s 98 -3.202651 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.267632D-01 - MO Center= -5.6D-03, -5.2D-01, -6.5D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.273368D-01 + MO Center= -9.0D-03, -5.6D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.211004 5 Li s 131 -10.203142 7 Li s - 32 3.352169 2 H s 52 -3.352775 4 H s - 97 -3.080935 6 Li pz 95 3.034674 6 Li px - 9 -3.018845 1 Li pz 7 2.975178 1 Li px - 126 -2.183022 7 Li pz 68 -2.171908 5 Li pz + 73 9.659584 5 Li s 131 -9.654865 7 Li s + 32 3.414531 2 H s 52 -3.415213 4 H s + 97 -3.033692 6 Li pz 9 -3.008358 1 Li pz + 95 2.984042 6 Li px 7 2.960052 1 Li px + 126 -2.121787 7 Li pz 66 2.081118 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.391127D-01 - MO Center= 4.8D-03, 1.2D+00, 1.2D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.379318D-01 + MO Center= 1.3D-02, 1.2D+00, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.324289 5 Li s 131 -9.317805 7 Li s - 32 -5.024169 2 H s 52 5.022438 4 H s - 67 4.171592 5 Li py 125 -4.159545 7 Li py - 65 -3.858230 5 Li s 123 3.858348 7 Li s - 69 -2.420467 5 Li s 127 2.420849 7 Li s + 73 9.389685 5 Li s 131 -9.398213 7 Li s + 32 -5.114690 2 H s 52 5.115398 4 H s + 67 4.249042 5 Li py 125 -4.240715 7 Li py + 65 -3.917158 5 Li s 123 3.917486 7 Li s + 69 -2.347000 5 Li s 127 2.345972 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.564011D-01 - MO Center= -1.3D-01, -5.2D-01, -9.2D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.568092D-01 + MO Center= -6.3D-02, -5.8D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.311869 7 Li s 73 7.010820 5 Li s - 69 -3.747333 5 Li s 127 3.702235 7 Li s - 123 2.345912 7 Li s 65 -2.333526 5 Li s - 68 -1.804069 5 Li pz 124 1.765435 7 Li px - 52 -1.662754 4 H s 126 -1.643934 7 Li pz + 73 7.326829 5 Li s 131 -7.232526 7 Li s + 69 -3.720452 5 Li s 127 3.732357 7 Li s + 65 -2.387794 5 Li s 123 2.385597 7 Li s + 32 1.814213 2 H s 52 -1.790011 4 H s + 68 -1.774322 5 Li pz 124 1.755871 7 Li px - Vector 80 Occ=0.000000D+00 E= 3.571075D-01 - MO Center= 1.4D-02, -2.5D-01, -2.3D-02, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.576858D-01 + MO Center= -9.1D-03, -2.8D-01, -2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.528527 1 Li s 73 -7.991558 5 Li s - 131 -7.727849 7 Li s 102 7.624150 6 Li s - 53 3.549910 4 H s 33 3.508957 2 H s - 98 -2.922079 6 Li s 32 -2.568395 2 H s - 52 -2.511579 4 H s 67 -2.288653 5 Li py + 14 8.847892 1 Li s 131 -8.187977 7 Li s + 73 -8.119136 5 Li s 102 7.917862 6 Li s + 33 3.536586 2 H s 53 3.524993 4 H s + 98 -2.790847 6 Li s 52 -2.625575 4 H s + 32 -2.608627 2 H s 67 -2.456187 5 Li py - Vector 81 Occ=0.000000D+00 E= 3.601416D-01 - MO Center= 8.8D-02, -5.7D-01, 9.8D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.604070D-01 + MO Center= 4.8D-02, -6.0D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.302572 6 Li pz 99 1.286844 6 Li px - 73 1.152381 5 Li s 9 -1.137884 1 Li pz - 13 1.121733 1 Li pz 105 1.120305 6 Li pz - 7 1.114318 1 Li px 11 -1.088051 1 Li px - 131 -1.086018 7 Li s 103 -1.069543 6 Li px + 101 -1.271280 6 Li pz 99 1.252042 6 Li px + 13 1.171131 1 Li pz 11 -1.155235 1 Li px + 9 -1.068552 1 Li pz 7 1.051039 1 Li px + 105 1.052088 6 Li pz 103 -1.042214 6 Li px + 17 -0.932188 1 Li pz 15 0.917445 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.618454D-01 - MO Center= 3.4D-02, 6.4D-02, 1.9D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.624559D-01 + MO Center= 1.8D-02, 3.9D-02, 1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.557823 6 Li s 14 -13.861747 1 Li s - 10 -4.413237 1 Li s 98 3.921535 6 Li s - 103 -2.284264 6 Li px 105 -2.227923 6 Li pz - 15 -2.109176 1 Li px 17 -2.079719 1 Li pz - 100 1.781346 6 Li py 12 -1.743594 1 Li py + 102 -16.004804 6 Li s 14 14.730211 1 Li s + 10 4.366786 1 Li s 98 -3.986044 6 Li s + 103 2.323097 6 Li px 105 2.287666 6 Li pz + 15 2.204770 1 Li px 17 2.169231 1 Li pz + 100 -1.787572 6 Li py 12 1.743968 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.678755D-01 - MO Center= -4.0D-03, 6.8D-01, -1.0D-03, r^2= 1.2D+01 + Vector 83 Occ=0.000000D+00 E= 3.691797D-01 + MO Center= 3.2D-03, 7.2D-01, 6.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.670394 1 Li s 73 -7.379916 5 Li s - 131 -7.391871 7 Li s 102 6.527863 6 Li s - 42 3.379284 3 H s 149 3.209854 8 H s - 67 -2.330672 5 Li py 125 -2.340873 7 Li py - 98 -2.255970 6 Li s 10 -1.653856 1 Li s + 14 8.081575 1 Li s 73 -7.067783 5 Li s + 131 -7.075745 7 Li s 102 6.461665 6 Li s + 42 3.191152 3 H s 149 3.093327 8 H s + 98 -2.278050 6 Li s 67 -2.146047 5 Li py + 125 -2.152345 7 Li py 10 -1.941470 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.869259D-01 - MO Center= -7.0D-03, -6.4D-01, -9.8D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.871109D-01 + MO Center= -9.2D-03, -6.4D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.958795 6 Li s 14 3.328696 1 Li s - 73 -3.257161 5 Li s 131 -3.264463 7 Li s - 33 -3.004658 2 H s 53 -3.001576 4 H s - 6 -2.464310 1 Li s 94 -2.420237 6 Li s - 10 -1.505076 1 Li s 86 1.391757 5 Li dyy + 102 3.835957 6 Li s 14 3.473568 1 Li s + 73 -3.272714 5 Li s 131 -3.271003 7 Li s + 33 -3.061717 2 H s 53 -3.064295 4 H s + 6 -2.430406 1 Li s 94 -2.389428 6 Li s + 86 1.398337 5 Li dyy 144 1.399664 7 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.891662D-01 - MO Center= -3.0D-02, -7.3D-01, -3.3D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.891767D-01 + MO Center= -2.5D-02, -7.2D-01, -2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.265984 1 Li s 98 -8.284663 6 Li s - 8 3.297695 1 Li py 96 -3.185266 6 Li py - 149 -2.847102 8 H s 42 2.650404 3 H s - 11 2.429334 1 Li px 99 2.409552 6 Li px - 13 2.385958 1 Li pz 101 2.374079 6 Li pz + 10 8.434421 1 Li s 98 -8.453263 6 Li s + 8 3.372432 1 Li py 96 -3.268625 6 Li py + 149 -2.751761 8 H s 42 2.592642 3 H s + 11 2.455157 1 Li px 99 2.442711 6 Li px + 13 2.412349 1 Li pz 101 2.405136 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.964262D-01 - MO Center= 2.2D-03, 4.5D-01, 6.4D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.960219D-01 + MO Center= 6.4D-03, 4.6D-01, 9.2D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.817421 5 Li px 126 -1.789398 7 Li pz - 124 -1.733272 7 Li px 68 1.703184 5 Li pz - 116 1.363390 6 Li dyz 113 -1.337944 6 Li dxy - 28 -1.283888 1 Li dyz 25 1.267279 1 Li dxy - 97 1.273034 6 Li pz 95 -1.254671 6 Li px + 66 1.797453 5 Li px 126 -1.770031 7 Li pz + 124 -1.759277 7 Li px 68 1.730141 5 Li pz + 116 1.344011 6 Li dyz 113 -1.321238 6 Li dxy + 28 -1.311423 1 Li dyz 25 1.292003 1 Li dxy + 97 1.242696 6 Li pz 95 -1.221874 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.008690D-01 - MO Center= -6.6D-03, -2.2D-01, -8.2D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.012283D-01 + MO Center= -6.7D-03, -2.0D-01, -6.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.411754 2 H s 52 -6.406306 4 H s - 9 -2.340730 1 Li pz 7 2.300484 1 Li px - 97 -2.190705 6 Li pz 95 2.156755 6 Li px - 33 -1.959834 2 H s 53 1.959352 4 H s - 29 -1.207651 1 Li dzz 85 -1.212902 5 Li dxz + 32 6.371604 2 H s 52 -6.377047 4 H s + 9 -2.273198 1 Li pz 7 2.238397 1 Li px + 97 -2.211234 6 Li pz 95 2.173972 6 Li px + 33 -1.945844 2 H s 53 1.941605 4 H s + 85 -1.204399 5 Li dxz 143 1.201256 7 Li dxz - Vector 88 Occ=0.000000D+00 E= 4.131232D-01 - MO Center= 2.1D-02, -6.2D-01, 1.5D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.126559D-01 + MO Center= 9.9D-03, -6.0D-01, 6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.742758 6 Li s 149 -3.514679 8 H s - 42 3.311030 3 H s 10 -3.103303 1 Li s - 14 -2.099817 1 Li s 150 1.971906 8 H s - 102 1.861462 6 Li s 43 -1.542347 3 H s - 27 1.229950 1 Li dyy 66 1.212563 5 Li px + 98 3.593620 6 Li s 149 -3.466341 8 H s + 42 3.330681 3 H s 10 -3.190865 1 Li s + 14 -2.357024 1 Li s 102 2.181961 6 Li s + 150 1.835227 8 H s 43 -1.571871 3 H s + 27 1.216224 1 Li dyy 66 1.208674 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.169267D-01 - MO Center= -1.9D-02, -4.4D-01, -2.1D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.186985D-01 + MO Center= -1.5D-02, -4.0D-01, -1.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -4.224888 5 Li s 131 4.229282 7 Li s - 32 3.945005 2 H s 52 -3.947836 4 H s - 33 3.690208 2 H s 53 -3.686280 4 H s - 67 -1.812841 5 Li py 125 1.811418 7 Li py - 86 1.504890 5 Li dyy 144 -1.496671 7 Li dyy + 73 4.351120 5 Li s 131 -4.368881 7 Li s + 32 -3.831517 2 H s 52 3.845401 4 H s + 33 -3.744685 2 H s 53 3.742501 4 H s + 67 1.780027 5 Li py 125 -1.772536 7 Li py + 86 -1.459981 5 Li dyy 144 1.443483 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.217483D-01 - MO Center= -1.4D-02, 3.2D-01, -1.1D-02, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.222624D-01 + MO Center= -6.5D-03, 3.0D-01, -6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.667261 5 Li s 127 11.658480 7 Li s - 10 -7.442805 1 Li s 98 -7.171611 6 Li s - 43 -5.533369 3 H s 150 -5.258871 8 H s - 130 -2.401325 7 Li pz 70 -2.358519 5 Li px - 72 2.319675 5 Li pz 128 2.286940 7 Li px + 69 11.612128 5 Li s 127 11.601308 7 Li s + 10 -7.399376 1 Li s 98 -7.188796 6 Li s + 43 -5.479954 3 H s 150 -5.269129 8 H s + 130 -2.389588 7 Li pz 70 -2.345893 5 Li px + 72 2.313413 5 Li pz 128 2.282980 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.336054D-01 - MO Center= -2.0D-02, -1.7D-01, -2.1D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.344669D-01 + MO Center= -1.2D-02, -1.9D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.661958 1 Li s 69 -2.673970 5 Li s - 127 -2.674487 7 Li s 98 2.547874 6 Li s - 42 -2.332651 3 H s 149 -2.268627 8 H s - 14 -2.168739 1 Li s 73 2.141259 5 Li s - 131 2.144585 7 Li s 102 -2.015399 6 Li s + 10 2.603118 1 Li s 69 -2.600476 5 Li s + 127 -2.600423 7 Li s 98 2.563567 6 Li s + 42 -2.286910 3 H s 149 -2.215935 8 H s + 14 -2.129564 1 Li s 73 2.115631 5 Li s + 131 2.114393 7 Li s 102 -2.005554 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.376771D-01 - MO Center= -1.9D-02, -7.9D-01, -2.2D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.380370D-01 + MO Center= -1.4D-02, -7.9D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.324437 6 Li pz 9 -3.274486 1 Li pz - 95 -3.274832 6 Li px 7 3.223078 1 Li px - 116 2.113116 6 Li dyz 113 -2.060490 6 Li dxy - 28 -1.992521 1 Li dyz 25 1.972012 1 Li dxy - 142 1.631803 7 Li dxy 84 -1.606263 5 Li dxy + 97 3.335948 6 Li pz 9 -3.306061 1 Li pz + 95 -3.281906 6 Li px 7 3.252526 1 Li px + 116 2.121704 6 Li dyz 113 -2.072931 6 Li dxy + 28 -1.982687 1 Li dyz 25 1.969146 1 Li dxy + 142 1.627096 7 Li dxy 29 -1.612300 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.551734D-01 - MO Center= 7.1D-03, 6.0D-01, 1.0D-02, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.554270D-01 + MO Center= 8.2D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.845190 3 H s 150 -4.585960 8 H s - 8 3.119173 1 Li py 96 -3.124254 6 Li py - 42 -2.880028 3 H s 149 2.585723 8 H s - 115 -2.059236 6 Li dyy 27 1.953752 1 Li dyy - 98 1.697545 6 Li s 114 1.584992 6 Li dxz + 43 4.830691 3 H s 150 -4.628355 8 H s + 8 3.094568 1 Li py 96 -3.089875 6 Li py + 42 -2.928022 3 H s 149 2.746301 8 H s + 115 -2.069592 6 Li dyy 27 1.966963 1 Li dyy + 98 1.844194 6 Li s 114 1.528775 6 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.570959D-01 - MO Center= 7.5D-03, -2.2D-01, 4.8D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.584516D-01 + MO Center= -1.9D-04, -2.0D-01, -7.6D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.952836 5 Li s 131 -4.948391 7 Li s - 32 4.276300 2 H s 52 -4.275599 4 H s - 67 -3.556726 5 Li py 125 3.543646 7 Li py - 69 -3.014326 5 Li s 127 3.001002 7 Li s - 86 2.556247 5 Li dyy 144 -2.543499 7 Li dyy + 73 4.731614 5 Li s 131 -4.727811 7 Li s + 32 4.401629 2 H s 52 -4.401912 4 H s + 67 -3.627952 5 Li py 125 3.613204 7 Li py + 69 -3.001006 5 Li s 127 3.001017 7 Li s + 86 2.587602 5 Li dyy 144 -2.576452 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.729370D-01 - MO Center= -1.5D-02, -7.6D-01, -1.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.728015D-01 + MO Center= -1.5D-02, -7.3D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.251460 2 H s 52 5.252031 4 H s - 33 -3.802575 2 H s 53 -3.805967 4 H s - 10 3.304644 1 Li s 98 3.237813 6 Li s - 14 -3.070287 1 Li s 102 -3.008142 6 Li s - 73 2.960405 5 Li s 131 2.962808 7 Li s + 32 5.304860 2 H s 52 5.310732 4 H s + 33 -3.754031 2 H s 53 -3.752253 4 H s + 10 3.089602 1 Li s 98 3.028479 6 Li s + 14 -2.937680 1 Li s 102 -2.924073 6 Li s + 73 2.848760 5 Li s 131 2.848498 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.827466D-01 - MO Center= 5.7D-03, 4.0D-02, 6.1D-03, r^2= 8.7D+00 + Vector 96 Occ=0.000000D+00 E= 4.854293D-01 + MO Center= 5.7D-03, 5.2D-02, 6.0D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.955827 1 Li s 102 -6.960190 6 Li s - 149 4.368801 8 H s 42 -4.322069 3 H s - 43 2.991720 3 H s 150 -2.852013 8 H s - 6 2.770032 1 Li s 94 -2.716072 6 Li s - 10 2.559872 1 Li s 114 -2.538848 6 Li dxz + 14 7.042610 1 Li s 102 -7.047905 6 Li s + 149 4.301032 8 H s 42 -4.269858 3 H s + 43 2.944956 3 H s 150 -2.843225 8 H s + 6 2.806594 1 Li s 94 -2.780221 6 Li s + 10 2.653771 1 Li s 8 -2.528559 1 Li py - Vector 97 Occ=0.000000D+00 E= 5.205862D-01 - MO Center= 1.6D-02, 3.6D-01, 1.7D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.192572D-01 + MO Center= 1.2D-02, 3.7D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.490812 6 Li s 67 4.132507 5 Li py - 125 4.104398 7 Li py 73 4.079280 5 Li s - 131 4.079316 7 Li s 14 -3.638253 1 Li s - 96 3.467926 6 Li py 8 3.141618 1 Li py - 126 2.652350 7 Li pz 86 -2.613336 5 Li dyy + 102 -4.207807 6 Li s 67 4.112956 5 Li py + 125 4.085315 7 Li py 73 3.924651 5 Li s + 131 3.922930 7 Li s 14 -3.609447 1 Li s + 96 3.450231 6 Li py 8 3.178066 1 Li py + 126 2.719789 7 Li pz 66 2.657555 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.659295D-01 + MO Center= -1.5D-02, -8.7D-01, -2.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.710092 1 Li s 102 -20.558608 6 Li s + 7 -6.809967 1 Li px 9 -6.712611 1 Li pz + 95 -6.686233 6 Li px 97 -6.567568 6 Li pz + 6 -6.151186 1 Li s 94 6.123691 6 Li s + 26 -3.920047 1 Li dxz 114 3.816804 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.144989D-01 + MO Center= 5.4D-03, 3.6D-01, 7.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.520969 5 Li s 131 -11.525861 7 Li s + 126 -4.057556 7 Li pz 66 3.975310 5 Li px + 68 -3.897396 5 Li pz 124 3.853283 7 Li px + 67 3.623601 5 Li py 125 -3.584234 7 Li py + 143 -2.761594 7 Li dxz 85 2.744911 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.556665D-01 + MO Center= -3.7D-03, 2.6D-02, -3.4D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.087735 1 Li s 102 8.899442 6 Li s + 73 -8.794462 5 Li s 131 -8.789555 7 Li s + 65 4.382679 5 Li s 123 4.383183 7 Li s + 96 -4.004839 6 Li py 8 -3.860149 1 Li py + 126 -3.290680 7 Li pz 66 -3.234508 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.717570D-01 + MO Center= 2.7D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.471430 2 H s 52 -3.473275 4 H s + 67 -2.488498 5 Li py 125 2.476448 7 Li py + 73 -2.246257 5 Li s 131 2.243348 7 Li s + 86 1.644249 5 Li dyy 144 -1.629108 7 Li dyy + 145 -1.571159 7 Li dyz 84 1.539357 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.061677D-01 + MO Center= 5.9D-03, 2.0D-01, 7.0D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.078742 1 Li s 94 3.034729 6 Li s + 42 2.526616 3 H s 149 2.425883 8 H s + 69 -1.959823 5 Li s 127 -1.959359 7 Li s + 102 1.865856 6 Li s 126 1.856557 7 Li pz + 68 -1.843519 5 Li pz 66 1.828760 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.328384D-01 + MO Center= -3.3D-03, 2.9D-01, -8.0D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.827587 6 Li pz 95 -0.815931 6 Li px + 9 -0.806289 1 Li pz 7 0.793964 1 Li px + 24 0.648268 1 Li dxx 29 -0.648601 1 Li dzz + 112 0.609694 6 Li dxx 117 -0.604317 6 Li dzz + 116 0.586854 6 Li dyz 113 -0.571531 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.543629D-01 + MO Center= -7.4D-03, -6.6D-01, -1.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.233630 6 Li s 10 2.163389 1 Li s + 102 2.105588 6 Li s 14 -1.998404 1 Li s + 94 1.463252 6 Li s 6 -1.422832 1 Li s + 43 -1.334831 3 H s 150 1.296155 8 H s + 115 -1.122987 6 Li dyy 27 1.055690 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.559983D-01 + MO Center= 7.1D-03, -6.5D-01, 4.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.512571 2 H s 52 -2.513904 4 H s + 97 -0.841685 6 Li pz 95 0.828847 6 Li px + 9 -0.771092 1 Li pz 7 0.760198 1 Li px + 69 0.755471 5 Li s 127 -0.754893 7 Li s + 112 -0.724895 6 Li dxx 117 0.721295 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.808647D-01 + MO Center= -8.3D-03, 1.4D-01, -8.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.813635 1 Li pz 29 -0.813724 1 Li dzz + 24 0.808769 1 Li dxx 7 0.798722 1 Li px + 112 0.753967 6 Li dxx 117 -0.754724 6 Li dzz + 97 0.733556 6 Li pz 95 -0.720133 6 Li px + 49 0.562638 3 H pz 156 -0.557172 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.151065D-01 + MO Center= 2.1D-02, 1.0D+00, 2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.336464 6 Li s 14 3.307660 1 Li s + 73 -3.262008 5 Li s 131 -3.261705 7 Li s + 43 -2.047482 3 H s 150 -1.984427 8 H s + 69 1.459254 5 Li s 127 1.459848 7 Li s + 33 1.444919 2 H s 53 1.442522 4 H s + + Vector 108 Occ=0.000000D+00 E= 9.522078D-01 + MO Center= -8.6D-03, -3.7D-01, -9.5D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.695504 2 H s 52 -4.700281 4 H s + 65 2.061230 5 Li s 123 -2.064154 7 Li s + 33 -1.977335 2 H s 53 1.981816 4 H s + 67 -1.408011 5 Li py 125 1.397579 7 Li py + 143 1.191814 7 Li dxz 85 -1.185606 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.618321D-01 + MO Center= 2.4D-02, 1.1D+00, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.460843 1 Li s 102 -13.493329 6 Li s + 42 2.708559 3 H s 149 -2.666836 8 H s + 7 -2.344814 1 Li px 9 -2.314018 1 Li pz + 95 -2.250034 6 Li px 97 -2.204583 6 Li pz + 96 1.729006 6 Li py 15 1.607215 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.689243D-01 + MO Center= -1.1D-02, -5.3D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.177499 5 Li s 127 2.176823 7 Li s + 94 -1.838938 6 Li s 6 -1.785262 1 Li s + 102 1.514715 6 Li s 73 -1.262023 5 Li s + 131 -1.262018 7 Li s 33 -1.110470 2 H s + 53 -1.107301 4 H s 10 -1.059697 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.059715D+00 + MO Center= 2.0D-03, -1.3D-01, 1.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.815901 2 H s 52 4.817339 4 H s + 65 -3.522165 5 Li s 123 -3.521540 7 Li s + 69 2.832134 5 Li s 127 2.832087 7 Li s + 10 -2.606224 1 Li s 98 -2.608711 6 Li s + 149 1.717242 8 H s 42 1.687298 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.087829D+00 + MO Center= -1.4D-02, -8.5D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.560995 5 Li s 127 1.561310 7 Li s + 65 1.401732 5 Li s 123 1.400424 7 Li s + 98 -1.220322 6 Li s 108 -1.221752 6 Li dxz + 10 -1.194285 1 Li s 20 -1.197373 1 Li dxz + 26 0.950396 1 Li dxz 114 0.948673 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.115171D+00 + MO Center= 1.4D-02, 5.9D-01, 1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.820381 1 Li s 102 -6.713986 6 Li s + 41 2.916739 3 H s 148 -2.928796 8 H s + 6 2.620909 1 Li s 94 -2.590925 6 Li s + 10 1.633026 1 Li s 98 -1.618238 6 Li s + 149 -1.496978 8 H s 42 1.444908 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.146021D+00 + MO Center= 2.1D-03, -6.4D-01, -6.3D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.722260 1 Li dyz 110 0.714965 6 Li dyz + 19 0.707249 1 Li dxy 107 -0.707325 6 Li dxy + 116 -0.515062 6 Li dyz 28 0.506108 1 Li dyz + 113 0.508469 6 Li dxy 25 -0.496617 1 Li dxy + 136 -0.480830 7 Li dxy 81 0.474784 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.158576D+00 + MO Center= 2.1D-01, 8.9D-03, 2.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.989612 1 Li s 94 -4.073626 6 Li s + 98 -3.391602 6 Li s 73 -2.961793 5 Li s + 131 -2.961349 7 Li s 6 -2.872586 1 Li s + 65 2.687998 5 Li s 123 2.685452 7 Li s + 69 1.475973 5 Li s 127 1.475296 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.159005D+00 + MO Center= -2.0D-01, 2.4D-01, -2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.587284 6 Li s 10 -3.355806 1 Li s + 6 -2.893003 1 Li s 14 -2.719578 1 Li s + 73 -1.431396 5 Li s 131 -1.429751 7 Li s + 148 -1.261690 8 H s 65 1.224951 5 Li s + 123 1.226903 7 Li s 98 1.184627 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.164401D+00 + MO Center= -2.2D-02, -4.6D-02, -2.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 5.007813 5 Li s 123 -5.006557 7 Li s + 69 2.497345 5 Li s 127 -2.497593 7 Li s + 73 -2.050731 5 Li s 131 2.050757 7 Li s + 88 -1.387830 5 Li dzz 141 1.394079 7 Li dxx + 83 -1.374600 5 Li dxx 146 1.363220 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196650D+00 + MO Center= 5.8D-03, -1.7D-01, 4.9D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.061486 6 Li dyz 113 -1.040320 6 Li dxy + 9 -1.007831 1 Li pz 28 -1.008145 1 Li dyz + 97 1.009247 6 Li pz 7 0.992455 1 Li px + 25 0.997310 1 Li dxy 95 -0.992862 6 Li px + 142 0.871182 7 Li dxy 87 -0.861325 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216442D+00 + MO Center= 2.3D-03, 2.3D-01, 4.0D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.767544 2 H s 53 -1.771075 4 H s + 32 1.352045 2 H s 52 -1.354005 4 H s + 126 -1.147429 7 Li pz 68 -1.140829 5 Li pz + 66 1.125842 5 Li px 124 1.125121 7 Li px + 143 -1.049703 7 Li dxz 85 1.042276 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.235621D+00 + MO Center= -7.8D-02, 4.4D-01, -7.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.213231 5 Li s 127 5.212415 7 Li s + 10 -3.338782 1 Li s 65 3.196165 5 Li s + 123 3.196630 7 Li s 43 -2.837381 3 H s + 14 2.732219 1 Li s 150 -2.539531 8 H s + 98 -2.297831 6 Li s 32 2.150876 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.235687D+00 + MO Center= 6.6D-02, -9.1D-01, 6.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.077445 6 Li s 14 6.476181 1 Li s + 94 3.782843 6 Li s 6 -3.493233 1 Li s + 98 3.452357 6 Li s 10 -2.369450 1 Li s + 96 1.893090 6 Li py 95 -1.876119 6 Li px + 97 -1.835610 6 Li pz 113 -1.598210 6 Li dxy + + Vector 122 Occ=0.000000D+00 E= 1.274675D+00 + MO Center= -1.2D-02, -2.6D-01, -1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.359615 2 H s 53 2.358594 4 H s + 32 -1.565107 2 H s 52 -1.563538 4 H s + 14 1.454992 1 Li s 10 -1.279526 1 Li s + 73 -1.219354 5 Li s 131 -1.220122 7 Li s + 94 1.179561 6 Li s 98 -1.173556 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.280360D+00 + MO Center= 2.8D-02, 7.9D-01, 3.4D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.601885 5 Li dxx 82 -0.600877 5 Li dzz + 135 0.602810 7 Li dxx 140 -0.597778 7 Li dzz + 156 -0.572505 8 H pz 154 0.564802 8 H px + 49 0.534552 3 H pz 47 -0.528483 3 H px + 23 -0.260625 1 Li dzz 18 0.258939 1 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.295117D+00 + MO Center= -1.2D-02, 2.8D-01, -9.9D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.474965 5 Li s 123 -1.474563 7 Li s + 79 -0.970588 5 Li dxz 137 0.965745 7 Li dxz + 69 -0.932977 5 Li s 127 0.931808 7 Li s + 33 -0.772473 2 H s 53 0.772878 4 H s + 32 0.758039 2 H s 52 -0.759413 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.303145D+00 + MO Center= -1.5D-04, -4.5D-01, -2.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.332750 1 Li s 102 -3.333097 6 Li s + 94 1.630435 6 Li s 6 -1.521627 1 Li s + 96 1.068014 6 Li py 8 -1.008330 1 Li py + 10 -0.674525 1 Li s 98 0.622866 6 Li s + 7 -0.615570 1 Li px 9 -0.612364 1 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.348066D+00 + MO Center= -2.1D-02, -1.1D+00, -2.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.431835 1 Li s 94 -6.452059 6 Li s + 115 2.331066 6 Li dyy 27 -2.284851 1 Li dyy + 98 -1.865006 6 Li s 10 1.831745 1 Li s + 114 -1.571518 6 Li dxz 26 1.525767 1 Li dxz + 29 -1.433607 1 Li dzz 117 1.416762 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.376582D+00 + MO Center= -1.4D-03, -6.3D-01, -6.4D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.604098 6 Li dxx 18 0.599801 1 Li dxx + 23 -0.601840 1 Li dzz 111 -0.602248 6 Li dzz + 78 0.509068 5 Li dxy 139 -0.500819 7 Li dyz + 136 -0.497463 7 Li dxy 37 -0.488985 2 H px + 81 0.488937 5 Li dyz 57 0.482326 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.400407D+00 + MO Center= -3.8D-03, -1.1D-01, -1.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.279278 1 Li s 6 1.249468 1 Li s + 73 1.225066 5 Li s 102 -1.225895 6 Li s + 131 1.231047 7 Li s 94 1.189098 6 Li s + 98 -0.985257 6 Li s 32 -0.975035 2 H s + 52 -0.975135 4 H s 10 -0.962875 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.444379D+00 + MO Center= -6.0D-03, 1.1D+00, 5.5D-04, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.417210 3 H s 148 -5.329059 8 H s + 150 2.626003 8 H s 154 2.583000 8 H px + 47 2.559678 3 H px 156 2.543206 8 H pz + 49 2.518516 3 H pz 43 -2.367055 3 H s + 149 -2.054790 8 H s 42 2.033624 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.448642D+00 + MO Center= 2.9D-02, -2.9D-01, 2.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.536166 1 Li s 94 3.418785 6 Li s + 65 2.879090 5 Li s 123 2.885090 7 Li s + 69 -1.714674 5 Li s 127 -1.716413 7 Li s + 102 -1.584670 6 Li s 10 1.490206 1 Li s + 83 -1.470704 5 Li dxx 146 -1.476374 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.449616D+00 + MO Center= -1.0D-02, -2.3D-01, -9.9D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.097084 5 Li s 131 -4.092962 7 Li s + 65 1.661346 5 Li s 123 -1.655485 7 Li s + 33 -1.436954 2 H s 53 1.437308 4 H s + 86 -1.053001 5 Li dyy 144 1.043159 7 Li dyy + 146 0.954169 7 Li dzz 83 -0.943498 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.477293D+00 + MO Center= -6.5D-03, -2.6D-01, -1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.757804 5 Li s 123 -2.747892 7 Li s + 73 1.530842 5 Li s 131 -1.526446 7 Li s + 83 -1.276324 5 Li dxx 146 1.276429 7 Li dzz + 88 -1.267232 5 Li dzz 141 1.260173 7 Li dxx + 86 -1.221185 5 Li dyy 144 1.214040 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.572713D+00 + MO Center= -1.5D-03, 1.2D-01, -5.1D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.109873 5 Li s 123 13.114191 7 Li s + 6 10.650049 1 Li s 94 10.592526 6 Li s + 86 -4.798766 5 Li dyy 144 -4.798867 7 Li dyy + 83 -4.456644 5 Li dxx 88 -4.470261 5 Li dzz + 141 -4.465134 7 Li dxx 146 -4.466023 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635511D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.447511 5 Li s 123 -16.447350 7 Li s + 86 -6.588085 5 Li dyy 144 6.577964 7 Li dyy + 83 -6.265302 5 Li dxx 146 6.285097 7 Li dzz + 88 -6.242949 5 Li dzz 141 6.232602 7 Li dxx + 61 -3.087815 5 Li s 119 3.087725 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.677173D+00 + MO Center= 2.4D-03, -5.6D-01, -3.9D-04, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.195983 6 Li s 6 13.964828 1 Li s + 65 -8.960488 5 Li s 123 -8.960525 7 Li s + 115 -5.864393 6 Li dyy 27 -5.683601 1 Li dyy + 112 -5.511939 6 Li dxx 117 -5.508588 6 Li dzz + 24 -5.431702 1 Li dxx 29 -5.436344 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.698597D+00 + MO Center= -3.4D-02, -1.2D+00, -4.0D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.137732 1 Li s 102 -15.104427 6 Li s + 6 13.918636 1 Li s 94 -13.705578 6 Li s + 24 -6.643287 1 Li dxx 29 -6.620533 1 Li dzz + 112 6.538839 6 Li dxx 117 6.510718 6 Li dzz + 27 -6.050317 1 Li dyy 115 6.010378 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.244289D+00 + MO Center= 4.4D-02, 1.6D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.093058 8 H s 41 5.053913 3 H s + 149 2.513227 8 H s 42 -2.485128 3 H s + 94 2.052487 6 Li s 6 -1.978798 1 Li s + 14 1.654586 1 Li s 102 -1.597842 6 Li s + 150 -1.590718 8 H s 43 1.557079 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.352021D+00 + MO Center= 2.6D-02, 1.4D+00, 3.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.028362 3 H s 149 1.930219 8 H s + 69 1.714759 5 Li s 127 1.715035 7 Li s + 41 -1.577327 3 H s 43 -1.486391 3 H s + 148 -1.430822 8 H s 150 -1.419255 8 H s + 6 -1.343236 1 Li s 94 -1.291058 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.465628D+00 + MO Center= -2.8D-02, -6.9D-01, -1.5D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.404293 2 H s 52 2.348504 4 H s + 102 -2.215990 6 Li s 73 2.170334 5 Li s + 14 -2.150682 1 Li s 31 -2.132008 2 H s + 131 2.138583 7 Li s 51 -2.095284 4 H s + 33 -1.610424 2 H s 53 -1.590502 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.475199D+00 + MO Center= -1.7D-03, -8.2D-01, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.317636 4 H s 32 3.275608 2 H s + 51 2.170875 4 H s 31 -2.134172 2 H s + 131 -1.823237 7 Li s 73 1.787690 5 Li s + 50 -1.181001 4 H s 30 1.161240 2 H s + 53 1.139663 4 H s 33 -1.113229 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.224181D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.837085 1 Li s 73 -1.732174 5 Li s + 131 -1.732430 7 Li s 69 1.688891 5 Li s + 127 1.688954 7 Li s 102 1.626756 6 Li s + 10 -1.271880 1 Li s 98 -1.263327 6 Li s + 43 -1.123704 3 H s 150 -1.073516 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.465779D+00 + MO Center= -1.8D-02, -8.7D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.562602 1 Li s 94 -1.543625 6 Li s + 14 -1.520466 1 Li s 102 1.519013 6 Li s + 98 1.017959 6 Li s 10 -0.996224 1 Li s + 34 -0.657763 2 H px 54 -0.657543 4 H px + 36 -0.647719 2 H pz 56 -0.646345 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.485893D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.664809 2 H px 54 -0.664392 4 H px + 36 0.652804 2 H pz 56 -0.654893 4 H pz + 37 -0.597860 2 H px 57 0.597086 4 H px + 39 -0.586603 2 H pz 59 0.589011 4 H pz + 97 0.581007 6 Li pz 9 -0.575416 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528655D+00 + MO Center= -2.2D-02, -9.0D-01, -1.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.428293 5 Li s 123 -1.434222 7 Li s + 73 -0.966458 5 Li s 131 0.969004 7 Li s + 35 -0.849876 2 H py 55 0.848142 4 H py + 38 0.838512 2 H py 58 -0.837280 4 H py + 67 -0.581435 5 Li py 125 0.582522 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.535903D+00 + MO Center= -4.1D-03, -4.9D-01, -1.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.141780 5 Li s 123 1.133242 7 Li s + 32 -1.027171 2 H s 52 -1.028531 4 H s + 55 0.856560 4 H py 35 0.851534 2 H py + 42 0.820825 3 H s 149 0.810348 8 H s + 58 -0.805243 4 H py 38 -0.799690 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.592159D+00 + MO Center= -1.6D-02, -6.9D-01, -1.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.683897 2 H s 52 -1.681650 4 H s + 65 1.140521 5 Li s 123 -1.136586 7 Li s + 56 0.594677 4 H pz 34 -0.586364 2 H px + 36 0.577736 2 H pz 54 -0.567522 4 H px + 59 -0.521417 4 H pz 37 0.514297 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.600008D+00 + MO Center= 3.7D-03, -4.7D-02, -2.9D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.614492 1 Li s 94 1.578696 6 Li s + 73 0.884239 5 Li s 131 0.882745 7 Li s + 14 -0.874172 1 Li s 102 -0.863543 6 Li s + 42 0.837925 3 H s 149 0.830870 8 H s + 123 -0.752438 7 Li s 65 -0.747349 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.662312D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.368955 5 Li s 123 -1.369313 7 Li s + 46 -0.633921 3 H pz 153 -0.636568 8 H pz + 32 0.624999 2 H s 44 0.624216 3 H px + 52 -0.626048 4 H s 151 0.626919 8 H px + 49 0.545167 3 H pz 156 0.545105 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.806826D+00 + MO Center= 9.0D-03, 3.7D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.300687 2 H s 52 2.300607 4 H s + 69 1.392313 5 Li s 127 1.392301 7 Li s + 42 1.229718 3 H s 149 1.222853 8 H s + 98 -0.915132 6 Li s 10 -0.895797 1 Li s + 43 -0.883574 3 H s 150 -0.856997 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.859508D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.671961 3 H pz 153 0.668288 8 H pz + 44 0.661683 3 H px 151 -0.658283 8 H px + 49 0.630335 3 H pz 156 -0.626695 8 H pz + 47 -0.621048 3 H px 154 0.617174 8 H px + 124 0.149480 7 Li px 68 -0.147490 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.864620D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.333418 6 Li s 14 4.251465 1 Li s + 94 0.981756 6 Li s 152 -0.937471 8 H py + 42 0.931279 3 H s 45 0.927091 3 H py + 6 -0.919237 1 Li s 149 -0.923247 8 H s + 48 -0.868154 3 H py 155 0.857722 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.293103D+00 + MO Center= -3.7D-05, -3.0D-02, 8.9D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.432484 5 Li s 123 2.434121 7 Li s + 94 -1.716314 6 Li s 6 -1.693710 1 Li s + 60 -0.875987 5 Li s 118 -0.876596 7 Li s + 61 0.762605 5 Li s 119 0.763141 7 Li s + 1 0.752248 1 Li s 89 0.755359 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333138D+00 + MO Center= -2.4D-02, -1.2D+00, -3.0D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.345184 1 Li s 94 -3.335648 6 Li s + 14 -2.102794 1 Li s 102 2.098115 6 Li s + 1 -1.166252 1 Li s 89 1.163977 6 Li s + 2 1.056263 1 Li s 90 -1.054504 6 Li s + 98 1.059115 6 Li s 10 -1.048307 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.341038D+00 + MO Center= 1.4D-02, 8.3D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.092980 5 Li s 123 -3.091470 7 Li s + 60 -1.147842 5 Li s 118 1.147505 7 Li s + 61 0.985930 5 Li s 119 -0.985689 7 Li s + 80 -0.723013 5 Li dyy 138 0.722668 7 Li dyy + 77 -0.695484 5 Li dxx 82 -0.697005 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.397555D+00 + MO Center= -7.1D-03, -3.7D-01, -9.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.467683 1 Li s 94 2.461960 6 Li s + 65 2.113851 5 Li s 123 2.113359 7 Li s + 1 -0.868078 1 Li s 89 -0.868341 6 Li s + 60 -0.735937 5 Li s 118 -0.735808 7 Li s + 27 -0.695411 1 Li dyy 115 -0.697995 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 4.716412D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.726791 3 H s 148 -1.728862 8 H s + 42 1.376254 3 H s 149 -1.377330 8 H s + 102 1.141312 6 Li s 14 -1.118565 1 Li s + 47 1.088661 3 H px 154 1.092842 8 H px + 49 1.071373 3 H pz 156 1.076364 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.284169D+00 - MO Center= -1.1D+00, 8.2D-01, 1.2D+00, r^2= 9.0D-01 + Vector 1 Occ=1.000000D+00 E=-2.283424D+00 + MO Center= 1.2D-01, 8.2D-01, -8.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.601399 7 Li s 119 0.388647 7 Li s - 60 0.153874 5 Li s + 60 0.456318 5 Li s 118 0.420701 7 Li s + 61 0.295361 5 Li s 119 0.272391 7 Li s + 65 0.051267 5 Li s 123 0.046465 7 Li s + 86 -0.037016 5 Li dyy 83 -0.036176 5 Li dxx + 88 -0.036238 5 Li dzz 144 -0.033609 7 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.284110D+00 - MO Center= 1.1D+00, 8.3D-01, -1.1D+00, r^2= 9.0D-01 + Vector 2 Occ=1.000000D+00 E=-2.283397D+00 + MO Center= -9.1D-02, 8.2D-01, 1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.601473 5 Li s 61 0.388299 5 Li s - 118 -0.154166 7 Li s + 118 -0.456520 7 Li s 60 0.420919 5 Li s + 119 -0.294449 7 Li s 61 0.271403 5 Li s + 123 -0.061242 7 Li s 65 0.057260 5 Li s + 144 0.042658 7 Li dyy 86 -0.039916 5 Li dyy + 146 0.038759 7 Li dzz 141 0.038110 7 Li dxx - Vector 3 Occ=1.000000D+00 E=-2.267331D+00 - MO Center= -5.1D-01, -1.2D+00, -5.1D-01, r^2= 1.4D+00 + Vector 3 Occ=1.000000D+00 E=-2.267680D+00 + MO Center= -2.1D-01, -1.2D+00, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.540926 1 Li s 2 0.349419 1 Li s - 89 0.303117 6 Li s 90 0.197274 6 Li s + 1 0.480095 1 Li s 89 0.392284 6 Li s + 2 0.310559 1 Li s 90 0.254382 6 Li s + 6 0.068490 1 Li s 94 0.061776 6 Li s + 24 -0.041853 1 Li dxx 29 -0.041849 1 Li dzz + 27 -0.041089 1 Li dyy 115 -0.033675 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.266652D+00 - MO Center= 4.7D-01, -1.2D+00, 4.6D-01, r^2= 1.4D+00 + Vector 4 Occ=1.000000D+00 E=-2.267057D+00 + MO Center= 1.6D-01, -1.2D+00, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.541508 6 Li s 90 0.347284 6 Li s - 1 -0.304149 1 Li s 102 0.199077 6 Li s - 14 -0.197765 1 Li s 2 -0.193609 1 Li s + 89 0.480864 6 Li s 1 -0.393220 1 Li s + 90 0.307863 6 Li s 2 -0.251139 1 Li s + 14 -0.208895 1 Li s 102 0.209200 6 Li s + 98 0.069705 6 Li s 10 -0.064100 1 Li s + 112 -0.049356 6 Li dxx 117 -0.049009 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.537035D-01 - MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 9.0D-01 + Vector 5 Occ=1.000000D+00 E=-6.530869D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242791 3 H s 148 0.242974 8 H s - 40 0.190915 3 H s 147 0.190850 8 H s - 42 0.185414 3 H s 149 0.184244 8 H s + 41 0.242650 3 H s 148 0.242734 8 H s + 40 0.190894 3 H s 147 0.190796 8 H s + 42 0.185792 3 H s 149 0.184579 8 H s + 69 0.080460 5 Li s 127 0.080458 7 Li s + 65 0.078038 5 Li s 123 0.078031 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.669849D-01 - MO Center= -1.7D-02, -8.2D-01, -2.1D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.671124D-01 + MO Center= -1.6D-02, -8.1D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242967 2 H s 52 0.242920 4 H s - 31 0.185238 2 H s 51 0.185203 4 H s - 6 0.173668 1 Li s 94 0.172481 6 Li s + 32 0.244117 2 H s 52 0.244280 4 H s + 31 0.185239 2 H s 51 0.185366 4 H s + 6 0.173113 1 Li s 94 0.172511 6 Li s + 30 0.148560 2 H s 50 0.148663 4 H s + 65 0.104187 5 Li s 123 0.104113 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.192730D-01 - MO Center= -1.7D-02, -8.6D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.204457D-01 + MO Center= -1.7D-02, -8.5D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265160 2 H s 52 -0.265194 4 H s - 31 0.209213 2 H s 51 -0.209247 4 H s - 30 0.163093 2 H s 50 -0.163119 4 H s + 32 0.264481 2 H s 52 -0.264335 4 H s + 31 0.209099 2 H s 51 -0.208985 4 H s + 30 0.163220 2 H s 50 -0.163136 4 H s + 65 -0.132682 5 Li s 123 0.132741 7 Li s + 73 -0.066558 5 Li s 131 0.066545 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.440343D-01 - MO Center= -1.3D-03, 3.0D-01, 5.5D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.436088D-01 + MO Center= 1.7D-03, 2.8D-01, 3.1D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.911062 6 Li s 14 0.890406 1 Li s - 42 0.318252 3 H s 149 -0.316986 8 H s - 10 0.273738 1 Li s 98 -0.274742 6 Li s - 6 0.255542 1 Li s 94 -0.253530 6 Li s + 102 -0.928005 6 Li s 14 0.912577 1 Li s + 42 0.317465 3 H s 149 -0.316285 8 H s + 10 0.276731 1 Li s 98 -0.277886 6 Li s + 6 0.256794 1 Li s 94 -0.255532 6 Li s + 43 0.124813 3 H s 150 -0.123812 8 H s - Vector 9 Occ=0.000000D+00 E=-1.193560D-01 - MO Center= -1.5D-02, -7.0D-01, -1.5D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.196174D-01 + MO Center= -2.2D-02, -1.2D+00, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.241186 6 Li s 14 0.222531 1 Li s - 10 0.220821 1 Li s 98 0.212864 6 Li s - 33 0.177040 2 H s 53 0.177161 4 H s + 102 0.291623 6 Li s 14 0.281377 1 Li s + 10 0.256074 1 Li s 98 0.249537 6 Li s + 73 -0.195989 5 Li s 131 -0.196489 7 Li s + 33 0.174311 2 H s 53 0.174354 4 H s + 32 -0.143389 2 H s 52 -0.143549 4 H s - Vector 10 Occ=0.000000D+00 E=-1.158914D-01 - MO Center= -2.1D-02, -9.3D-01, -1.8D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.160833D-01 + MO Center= -6.1D-03, -4.7D-01, -9.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.398130 1 Li s 73 -0.398036 5 Li s - 131 -0.399479 7 Li s 102 0.385558 6 Li s - 69 -0.375737 5 Li s 127 -0.377399 7 Li s - 65 -0.347276 5 Li s 123 -0.348835 7 Li s - 10 0.258181 1 Li s 98 0.256035 6 Li s + 73 -0.378396 5 Li s 131 -0.378223 7 Li s + 14 0.363150 1 Li s 69 -0.361478 5 Li s + 127 -0.361274 7 Li s 65 -0.348903 5 Li s + 102 0.349834 6 Li s 123 -0.348674 7 Li s + 10 0.230412 1 Li s 98 0.228091 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.103064D-01 - MO Center= 4.2D-02, 1.5D+00, 3.9D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.100539D-01 + MO Center= 3.5D-02, 1.5D+00, 4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.723011 5 Li s 131 -0.721512 7 Li s - 69 0.494761 5 Li s 127 -0.493502 7 Li s - 65 0.462818 5 Li s 123 -0.461701 7 Li s - 32 0.187424 2 H s 52 -0.187683 4 H s - 33 0.153887 2 H s 53 -0.153601 4 H s + 73 0.729380 5 Li s 131 -0.729211 7 Li s + 69 0.489048 5 Li s 127 -0.489162 7 Li s + 65 0.461659 5 Li s 123 -0.461774 7 Li s + 32 0.187111 2 H s 52 -0.187042 4 H s + 33 0.151924 2 H s 53 -0.152130 4 H s - Vector 12 Occ=0.000000D+00 E=-8.751904D-02 - MO Center= -2.1D-02, -2.0D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.731939D-02 + MO Center= -1.7D-02, -2.1D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.213694 1 Li pz 97 0.212197 6 Li pz - 7 0.210329 1 Li px 95 -0.208876 6 Li px - 13 -0.175658 1 Li pz 101 0.174997 6 Li pz - 11 0.172846 1 Li px 99 -0.172379 6 Li px - 124 0.162667 7 Li px 68 -0.160182 5 Li pz + 9 -0.213639 1 Li pz 97 0.212637 6 Li pz + 7 0.210226 1 Li px 95 -0.209211 6 Li px + 13 -0.176863 1 Li pz 101 0.176250 6 Li pz + 11 0.174038 1 Li px 99 -0.173376 6 Li px + 124 0.162653 7 Li px 66 -0.159574 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.409725D-02 - MO Center= -2.6D-01, -1.2D+00, -2.7D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.378095D-02 + MO Center= -1.7D-01, -1.2D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.712433 1 Li s 102 -1.284618 6 Li s - 10 0.973165 1 Li s 98 -0.903321 6 Li s - 43 -0.847308 3 H s 150 0.781660 8 H s - 42 -0.353694 3 H s 6 0.330969 1 Li s - 149 0.327570 8 H s 94 -0.282463 6 Li s + 14 1.650467 1 Li s 102 -1.394411 6 Li s + 10 0.973403 1 Li s 98 -0.935068 6 Li s + 43 -0.835096 3 H s 150 0.799290 8 H s + 42 -0.349722 3 H s 149 0.334782 8 H s + 6 0.323308 1 Li s 94 -0.296484 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.201255D-02 - MO Center= 2.5D-01, 2.6D-01, 2.5D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.154133D-02 + MO Center= 1.5D-01, 2.6D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.858325 6 Li s 73 -1.661879 5 Li s - 131 -1.659666 7 Li s 14 1.437652 1 Li s - 33 -0.477721 2 H s 53 -0.477416 4 H s - 98 0.454122 6 Li s 150 -0.406601 8 H s - 16 0.285136 1 Li py 104 0.284488 6 Li py + 102 1.821602 6 Li s 73 -1.706338 5 Li s + 131 -1.706224 7 Li s 14 1.568991 1 Li s + 33 -0.477789 2 H s 53 -0.478033 4 H s + 98 0.397235 6 Li s 150 -0.360891 8 H s + 16 0.293557 1 Li py 104 0.293266 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.270265D-02 - MO Center= 2.8D-03, 1.9D+00, 1.0D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.265693D-02 + MO Center= 8.7D-02, 1.8D+00, 1.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.546620 1 Li s 98 0.519795 6 Li s - 129 0.336188 7 Li py 71 0.329567 5 Li py - 69 -0.289081 5 Li s 6 0.280138 1 Li s - 33 -0.281003 2 H s 53 -0.278721 4 H s - 94 0.275119 6 Li s 127 -0.269032 7 Li s + 10 0.539739 1 Li s 98 0.516503 6 Li s + 71 0.332771 5 Li py 129 0.330124 7 Li py + 53 -0.286411 4 H s 6 0.283230 1 Li s + 33 -0.283809 2 H s 94 0.278755 6 Li s + 127 -0.272304 7 Li s 131 0.254793 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.218757D-02 - MO Center= 3.5D-02, -1.1D+00, -6.0D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.238381D-02 + MO Center= -5.2D-02, -1.1D+00, 2.6D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.682386 7 Li s 69 0.674179 5 Li s - 75 0.307649 5 Li py 123 -0.309113 7 Li s - 65 0.305380 5 Li s 133 -0.301470 7 Li py - 72 0.210043 5 Li pz 70 -0.201635 5 Li px - 128 -0.200957 7 Li px 130 0.199519 7 Li pz + 69 0.699599 5 Li s 127 -0.692373 7 Li s + 65 0.310073 5 Li s 123 -0.306867 7 Li s + 133 -0.307465 7 Li py 75 0.300420 5 Li py + 72 0.209592 5 Li pz 128 -0.210218 7 Li px + 130 0.208090 7 Li pz 70 -0.201183 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.055615D-02 - MO Center= -9.1D-02, 1.4D+00, -8.1D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.031639D-02 + MO Center= -4.2D-02, 1.4D+00, -3.5D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.266507 6 Li s 14 11.187042 1 Li s - 15 1.500526 1 Li px 17 1.479034 1 Li pz - 103 1.473250 6 Li px 105 1.446792 6 Li pz - 98 -1.431118 6 Li s 10 1.418841 1 Li s - 132 0.681577 7 Li px 76 0.670724 5 Li pz + 102 -11.079475 6 Li s 14 11.019402 1 Li s + 98 -1.474501 6 Li s 10 1.463169 1 Li s + 15 1.465401 1 Li px 17 1.444409 1 Li pz + 103 1.444014 6 Li px 105 1.418118 6 Li pz + 132 0.672267 7 Li px 74 0.662590 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.923840D-02 - MO Center= 6.9D-02, -1.2D+00, 6.4D-02, r^2= 6.8D+01 + Vector 18 Occ=0.000000D+00 E=-4.906273D-02 + MO Center= 2.9D-02, -1.2D+00, 2.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.489484 5 Li s 131 2.485179 7 Li s - 102 -1.922414 6 Li s 14 -1.337348 1 Li s - 104 -0.749287 6 Li py 16 -0.677892 1 Li py - 103 0.548947 6 Li px 105 0.536756 6 Li pz - 15 -0.498430 1 Li px 17 -0.493873 1 Li pz + 73 2.565844 5 Li s 131 2.568478 7 Li s + 102 -1.864348 6 Li s 14 -1.552470 1 Li s + 104 -0.760278 6 Li py 16 -0.704096 1 Li py + 103 0.526267 6 Li px 15 -0.511367 1 Li px + 105 0.513774 6 Li pz 17 -0.507006 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.270706D-02 - MO Center= -3.3D-02, 3.7D+00, 1.9D-01, r^2= 6.1D+01 + Vector 19 Occ=0.000000D+00 E=-4.251718D-02 + MO Center= 1.8D-01, 3.7D+00, -2.5D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.122418 7 Li s 73 6.741002 5 Li s - 133 1.609124 7 Li py 134 1.585203 7 Li pz - 75 -1.572641 5 Li py 74 -1.494245 5 Li px - 132 -1.497802 7 Li px 76 1.457721 5 Li pz - 127 -0.426976 7 Li s 69 0.408983 5 Li s + 73 7.013522 5 Li s 131 -6.596111 7 Li s + 75 -1.598775 5 Li py 74 -1.549549 5 Li px + 133 1.525775 7 Li py 134 1.516649 7 Li pz + 76 1.508720 5 Li pz 132 -1.430528 7 Li px + 69 0.427740 5 Li s 127 -0.406535 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.262715D-02 - MO Center= 2.8D-02, -3.0D+00, -1.9D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.249858D-02 + MO Center= -1.8D-01, -2.9D+00, 3.4D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 9.132587 1 Li s 73 -9.028879 5 Li s - 102 8.735032 6 Li s 131 -8.688821 7 Li s - 16 2.322407 1 Li py 104 2.310816 6 Li py - 74 1.383570 5 Li px 76 -1.346815 5 Li pz - 134 1.339637 7 Li pz 75 1.257860 5 Li py + 14 9.148045 1 Li s 131 -9.080240 7 Li s + 102 8.860159 6 Li s 73 -8.754544 5 Li s + 16 2.312407 1 Li py 104 2.316622 6 Li py + 134 1.425574 7 Li pz 132 -1.346656 7 Li px + 74 1.326209 5 Li px 76 -1.293374 5 Li pz - Vector 21 Occ=0.000000D+00 E=-3.868693D-02 - MO Center= -1.1D-01, -2.0D+00, -1.2D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.869441D-02 + MO Center= -8.5D-02, -2.0D+00, -9.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.542165 5 Li s 131 -11.530050 7 Li s - 75 -2.642169 5 Li py 133 2.632663 7 Li py - 17 2.184299 1 Li pz 15 -2.151217 1 Li px - 105 2.129005 6 Li pz 103 -2.094021 6 Li px - 134 0.599144 7 Li pz 74 -0.576834 5 Li px + 73 11.895906 5 Li s 131 -11.886918 7 Li s + 75 -2.672309 5 Li py 133 2.664952 7 Li py + 17 2.191774 1 Li pz 15 -2.154938 1 Li px + 105 2.151518 6 Li pz 103 -2.113625 6 Li px + 134 0.680817 7 Li pz 74 -0.659480 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.764805D-02 - MO Center= 4.6D-02, 6.8D-01, 4.8D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.738010D-02 + MO Center= 3.2D-02, 6.8D-01, 3.5D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.161799 7 Li px 74 1.154674 5 Li px - 76 1.143960 5 Li pz 134 -1.136958 7 Li pz - 105 -0.289298 6 Li pz 103 0.287138 6 Li px - 17 0.208079 1 Li pz 15 -0.203672 1 Li px - 13 -0.175910 1 Li pz 11 0.173338 1 Li px + 132 -1.158891 7 Li px 74 1.149189 5 Li px + 76 1.139876 5 Li pz 134 -1.129898 7 Li pz + 105 -0.276184 6 Li pz 103 0.270055 6 Li px + 17 0.219236 1 Li pz 15 -0.215148 1 Li px + 13 -0.174983 1 Li pz 11 0.172118 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.727606D-02 - MO Center= -2.8D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.695594D-02 + MO Center= -1.9D-01, 1.0D+00, -1.8D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.201162 1 Li s 73 -6.227640 5 Li s - 131 -6.217813 7 Li s 102 5.210113 6 Li s - 75 1.787968 5 Li py 133 1.777150 7 Li py - 15 1.588182 1 Li px 17 1.567652 1 Li pz - 103 -1.207890 6 Li px 105 -1.186049 6 Li pz + 14 7.291767 1 Li s 73 -6.602907 5 Li s + 131 -6.603517 7 Li s 102 5.878483 6 Li s + 75 1.851995 5 Li py 133 1.841615 7 Li py + 15 1.568533 1 Li px 17 1.547157 1 Li pz + 103 -1.297004 6 Li px 105 -1.272671 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.658130D-02 - MO Center= 2.5D-01, -3.1D+00, 2.3D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.633149D-02 + MO Center= 1.5D-01, -3.1D+00, 1.3D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 13.090748 6 Li s 14 -11.848979 1 Li s - 104 2.307590 6 Li py 103 -2.274323 6 Li px - 105 -2.230290 6 Li pz 15 -2.104296 1 Li px - 17 -2.081274 1 Li pz 16 -1.992475 1 Li py - 150 -0.717189 8 H s 98 0.692285 6 Li s + 102 -12.771704 6 Li s 14 11.881289 1 Li s + 104 -2.282273 6 Li py 103 2.216985 6 Li px + 105 2.165522 6 Li pz 15 2.119917 1 Li px + 17 2.093828 1 Li pz 16 2.001524 1 Li py + 150 0.722618 8 H s 98 -0.700866 6 Li s - Vector 25 Occ=0.000000D+00 E=-3.088935D-02 - MO Center= 9.7D-03, -1.2D+00, 2.9D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.068768D-02 + MO Center= -7.7D-03, -1.2D+00, -1.2D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.465835 6 Li pz 103 -4.384141 6 Li px - 17 -4.361619 1 Li pz 15 4.295974 1 Li px - 74 2.994945 5 Li px 132 -3.001621 7 Li px - 76 2.951489 5 Li pz 134 -2.953491 7 Li pz - 101 0.321583 6 Li pz 13 -0.318595 1 Li pz + 105 4.453209 6 Li pz 17 -4.388671 1 Li pz + 103 -4.379118 6 Li px 15 4.321876 1 Li px + 74 2.986982 5 Li px 132 -2.961450 7 Li px + 134 -2.939380 7 Li pz 76 2.912324 5 Li pz + 101 0.332342 6 Li pz 13 -0.327845 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.036120D-02 - MO Center= 2.3D-02, 1.8D+00, 1.1D-01, r^2= 6.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.021565D-02 + MO Center= 6.9D-02, 1.7D+00, 4.7D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.011513 1 Li s 73 -13.613881 5 Li s - 102 13.322825 6 Li s 131 -13.378267 7 Li s - 75 2.965102 5 Li py 133 2.975899 7 Li py - 104 2.089880 6 Li py 16 1.957796 1 Li py - 10 -1.118031 1 Li s 98 -1.113460 6 Li s + 14 14.044860 1 Li s 131 -13.713774 7 Li s + 73 -13.641100 5 Li s 102 13.662451 6 Li s + 75 2.991663 5 Li py 133 2.976152 7 Li py + 104 2.134210 6 Li py 16 2.010552 1 Li py + 10 -1.156559 1 Li s 98 -1.144999 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.003306D-02 - MO Center= -5.4D-03, -5.1D-01, -9.6D-03, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.975571D-02 + MO Center= -8.8D-03, -5.1D-01, -1.1D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.880110 1 Li py 104 5.646978 6 Li py - 14 5.384172 1 Li s 102 -5.385545 6 Li s - 103 3.637128 6 Li px 105 3.597698 6 Li pz - 15 3.423437 1 Li px 17 3.347058 1 Li pz - 74 -2.717245 5 Li px 132 -2.720829 7 Li px + 14 5.974987 1 Li s 102 -5.956366 6 Li s + 16 -5.882559 1 Li py 104 5.624064 6 Li py + 103 3.695030 6 Li px 105 3.663435 6 Li pz + 15 3.491944 1 Li px 17 3.408816 1 Li pz + 74 -2.695045 5 Li px 132 -2.703273 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.954664D-02 - MO Center= 4.9D-02, 3.5D-01, -2.8D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.942057D-02 + MO Center= -2.9D-04, 3.0D-01, 3.2D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.005186 7 Li s 73 17.913529 5 Li s - 76 4.173975 5 Li pz 132 -4.104640 7 Li px - 134 4.116047 7 Li pz 74 -4.057225 5 Li px - 133 -1.236711 7 Li py 75 1.219266 5 Li py - 127 0.721116 7 Li s 69 -0.716019 5 Li s + 73 18.456054 5 Li s 131 -18.380702 7 Li s + 76 4.209772 5 Li pz 132 -4.134683 7 Li px + 134 4.129806 7 Li pz 74 -4.074101 5 Li px + 133 -1.114090 7 Li py 75 1.056358 5 Li py + 69 -0.740300 5 Li s 127 0.740204 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.640622D-02 - MO Center= 1.2D-02, 1.3D+00, 1.4D-02, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.654659D-02 + MO Center= 2.0D-02, 1.4D+00, 2.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -24.147530 5 Li s 102 24.100314 6 Li s - 131 -24.121604 7 Li s 14 23.072149 1 Li s - 75 4.751726 5 Li py 133 4.710459 7 Li py - 104 3.263193 6 Li py 16 3.173828 1 Li py - 134 3.167101 7 Li pz 74 3.093626 5 Li px + 73 -25.863562 5 Li s 131 -25.863989 7 Li s + 102 25.562505 6 Li s 14 25.135687 1 Li s + 75 4.989112 5 Li py 133 4.955834 7 Li py + 104 3.588563 6 Li py 16 3.519503 1 Li py + 134 3.342299 7 Li pz 74 3.266387 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.125084D-02 - MO Center= -2.3D-02, 2.6D-01, -2.0D-02, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.100957D-02 + MO Center= -8.9D-03, 2.5D-01, -7.6D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 100.964657 1 Li s 102 -100.529194 6 Li s - 15 12.617772 1 Li px 17 12.454783 1 Li pz - 103 12.352471 6 Li px 105 12.125165 6 Li pz - 104 -6.873868 6 Li py 16 6.122590 1 Li py - 74 3.415802 5 Li px 132 3.376693 7 Li px + 14 102.306561 1 Li s 102 -102.295971 6 Li s + 15 12.746983 1 Li px 17 12.573693 1 Li pz + 103 12.515982 6 Li px 105 12.279838 6 Li pz + 104 -7.014606 6 Li py 16 6.095362 1 Li py + 74 3.405132 5 Li px 132 3.406982 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.763340D-02 - MO Center= -3.9D-02, -3.2D+00, 1.2D-02, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-1.791005D-02 + MO Center= -3.6D-02, -3.3D+00, -5.7D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.618887 6 Li s 73 -41.643121 5 Li s - 14 39.749524 1 Li s 131 -39.592794 7 Li s - 104 8.219657 6 Li py 16 7.723197 1 Li py - 75 5.967650 5 Li py 133 5.559892 7 Li py - 15 4.162041 1 Li px 105 -4.135590 6 Li pz + 102 41.223900 6 Li s 14 40.034460 1 Li s + 73 -39.963973 5 Li s 131 -40.100635 7 Li s + 104 8.110250 6 Li py 16 7.722386 1 Li py + 75 5.624246 5 Li py 133 5.610829 7 Li py + 15 4.142027 1 Li px 17 4.129596 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.734509D-02 - MO Center= -1.5D-02, -1.6D+00, -8.8D-02, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-1.760179D-02 + MO Center= -3.8D-02, -1.3D+00, -4.0D-02, r^2= 7.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -41.425841 7 Li s 73 39.535517 5 Li s - 133 7.600521 7 Li py 75 -7.369951 5 Li py - 17 5.113077 1 Li pz 103 -4.988526 6 Li px - 15 -4.858333 1 Li px 105 4.865238 6 Li pz - 134 3.959584 7 Li pz 74 -3.695884 5 Li px + 73 42.697262 5 Li s 131 -42.589166 7 Li s + 75 -7.747412 5 Li py 133 7.691590 7 Li py + 17 5.134934 1 Li pz 105 5.100205 6 Li pz + 15 -5.059713 1 Li px 103 -5.003594 6 Li px + 134 4.238862 7 Li pz 74 -4.146094 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.177669D-02 - MO Center= -1.7D-02, 4.4D-01, -1.4D-02, r^2= 7.1D+01 + Vector 33 Occ=0.000000D+00 E=-1.220422D-02 + MO Center= -1.2D-02, 1.9D-01, -1.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.131929 5 Li s 131 -41.224041 7 Li s - 134 7.008117 7 Li pz 76 6.923651 5 Li pz - 74 -6.870392 5 Li px 132 -6.842045 7 Li px - 75 -3.865538 5 Li py 133 3.808317 7 Li py - 69 2.308079 5 Li s 127 -2.308291 7 Li s + 73 38.195061 5 Li s 131 -38.172462 7 Li s + 134 6.732285 7 Li pz 74 -6.612603 5 Li px + 76 6.638150 5 Li pz 132 -6.545910 7 Li px + 75 -3.345019 5 Li py 133 3.274355 7 Li py + 69 2.354745 5 Li s 127 -2.354917 7 Li s - Vector 34 Occ=0.000000D+00 E=-8.623662D-03 - MO Center= -8.3D-02, -4.7D-01, -8.2D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.419785D-03 + MO Center= -6.3D-02, -4.4D-01, -6.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.735869 1 Li s 102 -9.764055 6 Li s - 150 -6.399465 8 H s 43 6.244344 3 H s - 10 -3.896046 1 Li s 98 3.457232 6 Li s - 16 2.293419 1 Li py 104 -1.997840 6 Li py - 12 -1.442923 1 Li py 100 1.395946 6 Li py + 14 11.809109 1 Li s 102 -10.490230 6 Li s + 150 -6.426957 8 H s 43 6.313353 3 H s + 10 -3.901038 1 Li s 98 3.523685 6 Li s + 16 2.196599 1 Li py 104 -2.036142 6 Li py + 12 -1.425875 1 Li py 100 1.395755 6 Li py - Vector 35 Occ=0.000000D+00 E=-5.233658D-03 - MO Center= 2.4D-02, 1.6D-01, 2.4D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.010751D-03 + MO Center= 1.5D-03, 1.6D-01, 2.9D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.722343 6 Li pz 103 -3.676900 6 Li px - 17 -3.645433 1 Li pz 15 3.624401 1 Li px - 74 2.936929 5 Li px 134 -2.855987 7 Li pz - 132 -2.822779 7 Li px 76 2.738343 5 Li pz - 99 1.376482 6 Li px 101 -1.377425 6 Li pz + 105 3.759507 6 Li pz 17 -3.708135 1 Li pz + 103 -3.700507 6 Li px 15 3.649371 1 Li px + 74 2.889556 5 Li px 132 -2.837600 7 Li px + 134 -2.843335 7 Li pz 76 2.791087 5 Li pz + 101 -1.384358 6 Li pz 99 1.361837 6 Li px - Vector 36 Occ=0.000000D+00 E=-4.828154D-03 - MO Center= 4.7D-02, 2.5D-01, 5.6D-02, r^2= 5.2D+01 + Vector 36 Occ=0.000000D+00 E=-4.936431D-03 + MO Center= 5.0D-02, 3.2D-01, 4.3D-02, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.538860 1 Li s 73 -21.882287 5 Li s - 131 -21.918400 7 Li s 102 21.310936 6 Li s - 98 -6.990167 6 Li s 10 -6.571327 1 Li s - 33 4.343049 2 H s 53 4.350898 4 H s - 104 4.191315 6 Li py 69 4.077238 5 Li s + 14 21.432550 1 Li s 73 -20.932456 5 Li s + 131 -20.921898 7 Li s 102 20.461572 6 Li s + 98 -6.931526 6 Li s 10 -6.615007 1 Li s + 33 4.347413 2 H s 53 4.334656 4 H s + 69 4.131755 5 Li s 127 4.106640 7 Li s - Vector 37 Occ=0.000000D+00 E=-3.589621D-03 - MO Center= 3.6D-02, 2.0D+00, 5.1D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-3.355313D-03 + MO Center= 4.5D-02, 2.0D+00, 6.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.760527 5 Li s 127 -7.764423 7 Li s - 33 4.062484 2 H s 53 -4.036684 4 H s - 71 -2.874460 5 Li py 129 2.854176 7 Li py - 130 2.332627 7 Li pz 70 -2.280972 5 Li px - 72 2.190176 5 Li pz 128 -2.169842 7 Li px + 69 7.700387 5 Li s 127 -7.713323 7 Li s + 33 4.067612 2 H s 53 -4.086794 4 H s + 71 -2.875836 5 Li py 129 2.854127 7 Li py + 131 2.825083 7 Li s 73 -2.766336 5 Li s + 130 2.315821 7 Li pz 70 -2.262926 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.100170D-03 - MO Center= -1.0D-02, 1.9D-01, -2.1D-02, r^2= 4.6D+01 + Vector 38 Occ=0.000000D+00 E=-9.394859D-04 + MO Center= -3.3D-03, 1.8D-01, 1.9D-04, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.362932 5 Li s 127 5.329825 7 Li s - 53 -3.104827 4 H s 33 -3.088413 2 H s - 14 2.617547 1 Li s 43 -2.079607 3 H s - 150 -1.965012 8 H s 73 -1.879373 5 Li s - 131 -1.858047 7 Li s 130 -1.823709 7 Li pz + 69 5.294198 5 Li s 127 5.298038 7 Li s + 33 -3.201003 2 H s 53 -3.198558 4 H s + 14 2.666178 1 Li s 102 2.097029 6 Li s + 43 -2.067718 3 H s 131 -2.069917 7 Li s + 73 -2.052186 5 Li s 150 -1.981375 8 H s - Vector 39 Occ=0.000000D+00 E= 5.472053D-04 - MO Center= -3.8D-03, -3.3D-01, -7.0D-03, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 8.085540D-04 + MO Center= -7.7D-03, -3.4D-01, -9.3D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.320210 1 Li s 102 -11.137587 6 Li s - 16 -4.127994 1 Li py 104 3.896696 6 Li py - 103 3.783075 6 Li px 105 3.737064 6 Li pz - 15 3.652278 1 Li px 17 3.577039 1 Li pz - 98 2.307107 6 Li s 10 -2.130365 1 Li s + 14 12.474601 1 Li s 102 -12.463984 6 Li s + 16 -4.146154 1 Li py 103 3.945191 6 Li px + 105 3.902308 6 Li pz 104 3.855528 6 Li py + 15 3.808875 1 Li px 17 3.727521 1 Li pz + 98 2.229052 6 Li s 10 -2.101191 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.388080D-02 - MO Center= 5.8D-02, -2.4D-01, 5.5D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.420442D-02 + MO Center= 3.4D-02, -2.0D-01, 3.2D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.280536 1 Li s 102 -90.007436 6 Li s - 10 17.152619 1 Li s 98 -15.075921 6 Li s - 15 11.923504 1 Li px 17 11.769311 1 Li pz - 103 10.819760 6 Li px 105 10.609168 6 Li pz - 16 7.206227 1 Li py 104 -6.830104 6 Li py + 14 99.062297 1 Li s 102 -94.298566 6 Li s + 10 17.308932 1 Li s 98 -16.134643 6 Li s + 15 11.986601 1 Li px 17 11.831777 1 Li pz + 103 11.239049 6 Li px 105 11.024427 6 Li pz + 104 -7.269620 6 Li py 16 7.074905 1 Li py - Vector 41 Occ=0.000000D+00 E= 1.444210D-02 - MO Center= -7.7D-02, -1.9D+00, -8.6D-02, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E= 1.464042D-02 + MO Center= -6.2D-02, -2.1D+00, -7.1D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 41.996519 6 Li s 73 -22.260893 5 Li s - 131 -22.274171 7 Li s 98 8.318340 6 Li s - 69 -6.973736 5 Li s 127 -6.971269 7 Li s - 104 4.822990 6 Li py 103 -4.584498 6 Li px - 105 -4.486008 6 Li pz 75 4.004814 5 Li py + 102 33.972147 6 Li s 73 -22.306970 5 Li s + 131 -22.304894 7 Li s 14 11.685203 1 Li s + 69 -6.964785 5 Li s 127 -6.963937 7 Li s + 98 6.832280 6 Li s 104 4.205650 6 Li py + 75 4.000737 5 Li py 133 3.979475 7 Li py - Vector 42 Occ=0.000000D+00 E= 2.532347D-02 - MO Center= 4.3D-03, -4.0D-01, 2.3D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.551806D-02 + MO Center= 3.5D-03, -4.1D-01, 1.7D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.972904 6 Li pz 13 -0.964681 1 Li pz - 99 -0.959231 6 Li px 11 0.949836 1 Li px - 105 -0.903283 6 Li pz 17 0.887986 1 Li pz - 103 0.887952 6 Li px 15 -0.873541 1 Li px - 128 0.717338 7 Li px 72 -0.708469 5 Li pz + 101 0.980516 6 Li pz 13 -0.969212 1 Li pz + 99 -0.963620 6 Li px 11 0.955213 1 Li px + 105 -0.912242 6 Li pz 17 0.905619 1 Li pz + 103 0.899267 6 Li px 15 -0.889971 1 Li px + 128 0.710369 7 Li px 72 -0.699287 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.300104D-02 - MO Center= 7.5D-03, 1.1D+00, 1.7D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.319202D-02 + MO Center= 1.3D-02, 1.2D+00, 1.4D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.226197 5 Li s 131 -18.181170 7 Li s - 33 -3.981805 2 H s 53 3.971899 4 H s - 127 3.856110 7 Li s 69 -3.831407 5 Li s - 76 3.452605 5 Li pz 134 3.437892 7 Li pz - 74 -3.386891 5 Li px 132 -3.396213 7 Li px + 73 17.738530 5 Li s 131 -17.380086 7 Li s + 127 4.103969 7 Li s 33 -4.041705 2 H s + 53 3.986200 4 H s 69 -3.943750 5 Li s + 76 3.393195 5 Li pz 134 3.348551 7 Li pz + 74 -3.327776 5 Li px 132 -3.308281 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.356646D-02 - MO Center= 1.0D-02, 8.0D-01, 1.5D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.339842D-02 + MO Center= 1.3D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.754416 1 Li s 102 18.685779 6 Li s - 73 -18.509926 5 Li s 131 -18.555666 7 Li s - 69 -7.916474 5 Li s 127 -7.902438 7 Li s - 98 5.190075 6 Li s 10 5.092314 1 Li s - 104 3.339670 6 Li py 16 3.257471 1 Li py + 14 18.212451 1 Li s 102 18.093328 6 Li s + 131 -18.131533 7 Li s 73 -17.775405 5 Li s + 69 -7.973335 5 Li s 127 -7.888311 7 Li s + 98 5.253202 6 Li s 10 5.173448 1 Li s + 104 3.247236 6 Li py 71 3.221069 5 Li py - Vector 45 Occ=0.000000D+00 E= 3.749145D-02 - MO Center= -1.2D-02, -1.1D+00, -1.6D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.757296D-02 + MO Center= -2.0D-02, -1.1D+00, -2.5D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.048856 1 Li s 102 -36.021520 6 Li s - 98 -8.884540 6 Li s 10 8.828120 1 Li s - 15 3.999239 1 Li px 17 3.941188 1 Li pz - 103 3.915102 6 Li px 105 3.840148 6 Li pz - 11 3.119107 1 Li px 13 3.079791 1 Li pz + 14 36.189614 1 Li s 102 -36.065990 6 Li s + 10 8.846037 1 Li s 98 -8.855966 6 Li s + 15 3.993198 1 Li px 17 3.938793 1 Li pz + 103 3.907265 6 Li px 105 3.837451 6 Li pz + 11 3.123496 1 Li px 13 3.084930 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.375889D-02 - MO Center= 7.2D-04, 2.4D-01, 1.9D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.354171D-02 + MO Center= 1.2D-02, 2.1D-01, 4.1D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.893249 5 Li s 131 -27.915848 7 Li s - 33 -6.018755 2 H s 53 6.011614 4 H s - 75 -4.203139 5 Li py 133 4.178398 7 Li py - 134 3.227202 7 Li pz 74 -3.154195 5 Li px - 76 3.044375 5 Li pz 132 -3.015284 7 Li px + 73 27.727784 5 Li s 131 -27.720792 7 Li s + 33 -6.143448 2 H s 53 6.149712 4 H s + 75 -4.166465 5 Li py 133 4.131779 7 Li py + 134 3.228032 7 Li pz 74 -3.158990 5 Li px + 76 3.043257 5 Li pz 132 -3.013576 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.556334D-02 - MO Center= 2.8D-02, 9.5D-01, 1.3D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.552918D-02 + MO Center= 1.2D-02, 9.2D-01, 2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.018798 5 Li s 131 -4.901853 7 Li s - 14 4.828265 1 Li s 102 4.537129 6 Li s - 43 3.985885 3 H s 150 3.812983 8 H s - 71 -1.941282 5 Li py 129 -1.949658 7 Li py - 98 -1.920922 6 Li s 10 -1.815322 1 Li s + 131 -5.192991 7 Li s 73 -5.127754 5 Li s + 14 4.991887 1 Li s 102 4.757622 6 Li s + 43 3.924741 3 H s 150 3.777643 8 H s + 98 -1.982952 6 Li s 10 -1.905804 1 Li s + 129 -1.914577 7 Li py 71 -1.902207 5 Li py - Vector 48 Occ=0.000000D+00 E= 5.378989D-02 - MO Center= 8.8D-03, 2.0D-01, 9.3D-03, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.383323D-02 + MO Center= 9.9D-03, 2.1D-01, 1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.593665 5 Li s 127 10.592000 7 Li s - 102 -8.085097 6 Li s 14 -6.842092 1 Li s - 73 6.146119 5 Li s 131 6.165938 7 Li s - 43 -3.229140 3 H s 150 -3.146970 8 H s - 33 -2.764114 2 H s 53 -2.770829 4 H s + 69 10.644492 5 Li s 127 10.643284 7 Li s + 102 -7.993130 6 Li s 14 -7.121219 1 Li s + 73 6.245761 5 Li s 131 6.243334 7 Li s + 43 -3.232325 3 H s 150 -3.163686 8 H s + 33 -2.863887 2 H s 53 -2.864731 4 H s - Vector 49 Occ=0.000000D+00 E= 6.668545D-02 - MO Center= -1.3D-01, -2.0D+00, -1.4D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.643663D-02 + MO Center= -7.7D-02, -2.0D+00, -8.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.013285 5 Li s 131 -10.006717 7 Li s - 69 -8.085789 5 Li s 127 8.075296 7 Li s - 33 3.253152 2 H s 53 -3.253521 4 H s - 13 -2.543740 1 Li pz 11 2.504636 1 Li px - 101 -2.373692 6 Li pz 99 2.334892 6 Li px + 73 9.648726 5 Li s 131 -9.645917 7 Li s + 69 -7.936071 5 Li s 127 7.933695 7 Li s + 33 3.222063 2 H s 53 -3.222369 4 H s + 13 -2.502020 1 Li pz 11 2.463313 1 Li px + 101 -2.426897 6 Li pz 99 2.388491 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.043427D-02 - MO Center= 6.3D-02, -1.7D-01, 9.6D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.062169D-02 + MO Center= 3.3D-02, -1.7D-01, 2.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.287712 6 Li px 105 -2.264332 6 Li pz - 99 -2.213974 6 Li px 101 2.176407 6 Li pz - 17 2.143428 1 Li pz 15 -2.049902 1 Li px - 13 -2.033257 1 Li pz 11 1.931794 1 Li px - 132 1.733765 7 Li px 128 -1.713903 7 Li px + 105 2.263099 6 Li pz 103 -2.218684 6 Li px + 17 -2.175397 1 Li pz 101 -2.167862 6 Li pz + 15 2.149198 1 Li px 99 2.123647 6 Li px + 13 2.063486 1 Li pz 11 -2.039864 1 Li px + 132 -1.681042 7 Li px 128 1.663064 7 Li px - Vector 51 Occ=0.000000D+00 E= 7.074036D-02 - MO Center= -8.1D-03, -2.1D-01, -4.3D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.080815D-02 + MO Center= -2.4D-02, -2.3D-01, -2.0D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.778709 1 Li s 102 -29.441063 6 Li s - 10 -21.097400 1 Li s 98 21.020451 6 Li s - 11 -3.549803 1 Li px 100 3.515572 6 Li py - 13 -3.469817 1 Li pz 99 -3.425013 6 Li px - 101 -3.398992 6 Li pz 12 -3.316112 1 Li py + 14 30.148793 1 Li s 102 -29.949192 6 Li s + 10 -21.431470 1 Li s 98 21.395431 6 Li s + 11 -3.600614 1 Li px 13 -3.565255 1 Li pz + 100 3.539373 6 Li py 99 -3.512278 6 Li px + 101 -3.433132 6 Li pz 12 -3.296341 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.629335D-02 - MO Center= -2.4D-03, -9.2D-01, -6.2D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.614826D-02 + MO Center= -7.8D-03, -8.6D-01, -1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.315072 2 H s 53 8.314786 4 H s - 102 -6.940277 6 Li s 73 6.308275 5 Li s - 131 6.288390 7 Li s 14 -5.915137 1 Li s - 69 -3.270766 5 Li s 127 -3.266729 7 Li s - 67 1.730972 5 Li py 125 1.730386 7 Li py + 33 8.621899 2 H s 53 8.624188 4 H s + 102 -5.109990 6 Li s 73 4.645754 5 Li s + 131 4.632753 7 Li s 14 -4.424578 1 Li s + 10 -1.825484 1 Li s 69 -1.774373 5 Li s + 127 -1.772261 7 Li s 67 1.725541 5 Li py - Vector 53 Occ=0.000000D+00 E= 7.886301D-02 - MO Center= -2.4D-02, -4.0D-01, -2.5D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.873489D-02 + MO Center= -1.9D-02, -4.2D-01, -2.1D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.240347 6 Li s 73 -21.117804 5 Li s - 131 -21.126444 7 Li s 14 20.180103 1 Li s - 69 19.129786 5 Li s 127 19.124841 7 Li s - 98 -18.970812 6 Li s 10 -17.350236 1 Li s - 43 -6.813002 3 H s 150 -6.813253 8 H s + 102 21.974107 6 Li s 73 -21.280077 5 Li s + 131 -21.282306 7 Li s 14 20.782800 1 Li s + 69 19.221143 5 Li s 127 19.222131 7 Li s + 98 -18.517158 6 Li s 10 -17.573517 1 Li s + 43 -6.746861 3 H s 150 -6.653138 8 H s - Vector 54 Occ=0.000000D+00 E= 8.001805D-02 - MO Center= -4.4D-03, -1.1D+00, -1.0D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.030908D-02 + MO Center= -9.0D-03, -1.1D+00, -1.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.211844 1 Li s 102 -14.322564 6 Li s - 10 -10.732145 1 Li s 98 8.242089 6 Li s - 43 -3.491314 3 H s 15 3.124427 1 Li px - 17 3.066117 1 Li pz 11 -2.987687 1 Li px - 13 -2.934613 1 Li pz 103 2.933339 6 Li px + 14 17.020451 1 Li s 102 -15.301367 6 Li s + 10 -10.131710 1 Li s 98 8.642822 6 Li s + 43 -3.224035 3 H s 15 3.125729 1 Li px + 17 3.070075 1 Li pz 103 3.032775 6 Li px + 105 2.992160 6 Li pz 11 -2.908072 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.209105D-02 - MO Center= 1.0D-03, -1.0D-01, -5.6D-04, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.173913D-02 + MO Center= -4.3D-04, -7.9D-02, -2.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.068696 5 Li s 131 -17.079876 7 Li s - 134 2.774045 7 Li pz 74 -2.727224 5 Li px - 76 2.698103 5 Li pz 33 2.682365 2 H s - 53 -2.685423 4 H s 132 -2.664678 7 Li px - 69 -1.742083 5 Li s 127 1.742339 7 Li s + 73 16.542164 5 Li s 131 -16.531574 7 Li s + 33 2.900056 2 H s 53 -2.909729 4 H s + 134 2.682116 7 Li pz 74 -2.635483 5 Li px + 76 2.625748 5 Li pz 132 -2.587802 7 Li px + 69 -1.837539 5 Li s 127 1.828174 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.745992D-02 - MO Center= 6.6D-03, 7.9D-01, 1.3D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.826479D-02 + MO Center= 9.0D-03, 8.0D-01, 1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.035862 5 Li s 131 -14.021896 7 Li s - 69 -8.044872 5 Li s 127 8.046077 7 Li s - 33 -4.830580 2 H s 53 4.818773 4 H s - 71 2.554241 5 Li py 129 -2.537056 7 Li py - 134 2.130493 7 Li pz 74 -2.088103 5 Li px + 73 13.711049 5 Li s 131 -13.703444 7 Li s + 69 -8.032661 5 Li s 127 8.050287 7 Li s + 33 -4.788739 2 H s 53 4.785128 4 H s + 71 2.562679 5 Li py 129 -2.548613 7 Li py + 134 2.089059 7 Li pz 75 -2.063294 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.009012D-01 - MO Center= 3.3D-03, 1.0D+00, 7.8D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.010590D-01 + MO Center= 8.0D-03, 1.1D+00, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.668966 3 H s 150 -9.348591 8 H s - 14 6.793319 1 Li s 102 -6.406369 6 Li s - 149 2.522281 8 H s 42 -2.458795 3 H s - 98 2.024410 6 Li s 10 -1.457960 1 Li s - 15 1.306496 1 Li px 70 1.307484 5 Li px + 43 9.662715 3 H s 150 -9.413627 8 H s + 14 7.253679 1 Li s 102 -7.074045 6 Li s + 149 2.532505 8 H s 42 -2.484874 3 H s + 98 1.922093 6 Li s 10 -1.484236 1 Li s + 15 1.350706 1 Li px 17 1.328858 1 Li pz - Vector 58 Occ=0.000000D+00 E= 1.095024D-01 - MO Center= 2.7D-02, -1.5D-01, 2.3D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.096601D-01 + MO Center= 2.1D-02, -1.1D-01, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.341004 5 Li s 127 -10.322433 7 Li s - 14 9.768442 1 Li s 102 9.277343 6 Li s - 73 -9.157230 5 Li s 131 -9.180320 7 Li s - 33 5.750317 2 H s 53 5.758189 4 H s - 150 4.623735 8 H s 43 4.507371 3 H s + 69 10.416726 5 Li s 127 10.408790 7 Li s + 14 -9.233956 1 Li s 102 -8.831602 6 Li s + 73 8.674636 5 Li s 131 8.678862 7 Li s + 33 -5.830482 2 H s 53 -5.833908 4 H s + 150 -4.612284 8 H s 43 -4.532017 3 H s - Vector 59 Occ=0.000000D+00 E= 1.297818D-01 - MO Center= -1.8D-02, -3.7D-01, -1.9D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.303225D-01 + MO Center= -1.6D-02, -3.9D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.814930 6 Li s 14 45.442028 1 Li s - 10 9.703810 1 Li s 98 -9.642021 6 Li s - 15 5.359837 1 Li px 17 5.290774 1 Li pz - 103 5.282622 6 Li px 105 5.178115 6 Li pz - 104 -3.721084 6 Li py 6 -3.341737 1 Li s + 102 -46.361431 6 Li s 14 46.100173 1 Li s + 10 9.970625 1 Li s 98 -9.936427 6 Li s + 15 5.408005 1 Li px 17 5.338975 1 Li pz + 103 5.315362 6 Li px 105 5.212335 6 Li pz + 104 -3.757217 6 Li py 6 -3.468327 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.452433D-01 - MO Center= 5.7D-03, -7.5D-02, 4.3D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.447921D-01 + MO Center= 3.0D-03, -7.5D-02, 3.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.948934 1 Li s 73 -4.807094 5 Li s - 131 -4.807530 7 Li s 102 4.739986 6 Li s - 65 2.387480 5 Li s 123 2.384696 7 Li s - 96 -2.352931 6 Li py 8 -2.273212 1 Li py - 126 -2.114740 7 Li pz 66 -2.078984 5 Li px + 14 5.128547 1 Li s 73 -4.851482 5 Li s + 131 -4.849224 7 Li s 102 4.647973 6 Li s + 65 2.382940 5 Li s 123 2.383314 7 Li s + 96 -2.333236 6 Li py 8 -2.274038 1 Li py + 126 -2.129565 7 Li pz 66 -2.091806 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.784880D-01 - MO Center= -4.3D-03, -6.1D-01, -7.1D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.789325D-01 + MO Center= -6.9D-03, -6.3D-01, -9.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.035755 6 Li s 73 -8.274229 5 Li s - 131 -8.273107 7 Li s 14 8.030749 1 Li s - 69 -5.005244 5 Li s 127 -5.002431 7 Li s - 98 4.052097 6 Li s 10 3.778092 1 Li s - 100 2.349226 6 Li py 12 2.226596 1 Li py + 102 8.955277 6 Li s 14 8.512035 1 Li s + 73 -8.461137 5 Li s 131 -8.466479 7 Li s + 69 -5.053131 5 Li s 127 -5.051568 7 Li s + 98 3.921091 6 Li s 10 3.765552 1 Li s + 100 2.349306 6 Li py 12 2.245950 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.913337D-01 - MO Center= 7.2D-03, 4.9D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.911545D-01 + MO Center= 8.6D-03, 5.0D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.841192 5 Li dxy 145 -0.832376 7 Li dyz - 142 -0.820152 7 Li dxy 87 0.802184 5 Li dyz - 88 0.392025 5 Li dzz 141 -0.388532 7 Li dxx - 83 -0.354777 5 Li dxx 146 0.351190 7 Li dzz - 97 -0.299704 6 Li pz 95 0.296067 6 Li px + 84 0.840078 5 Li dxy 145 -0.830370 7 Li dyz + 142 -0.818783 7 Li dxy 87 0.801300 5 Li dyz + 88 0.394663 5 Li dzz 141 -0.391018 7 Li dxx + 83 -0.356726 5 Li dxx 146 0.352898 7 Li dzz + 97 -0.294629 6 Li pz 9 0.291235 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.074004D-01 - MO Center= -2.8D-02, -6.4D-01, -3.1D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.080767D-01 + MO Center= -2.3D-02, -6.4D-01, -2.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.626459 6 Li s 14 3.583635 1 Li s - 42 2.596790 3 H s 149 -2.573176 8 H s - 98 2.471140 6 Li s 10 -2.237713 1 Li s - 150 -1.050481 8 H s 43 1.035735 3 H s - 27 -0.764546 1 Li dyy 26 -0.747674 1 Li dxz + 102 -3.934461 6 Li s 14 3.901269 1 Li s + 42 2.599151 3 H s 149 -2.579928 8 H s + 98 2.462449 6 Li s 10 -2.286416 1 Li s + 150 -1.053719 8 H s 43 1.043396 3 H s + 114 0.774281 6 Li dxz 26 -0.769551 1 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.117882D-01 - MO Center= -7.4D-04, 3.3D-01, 2.4D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.120752D-01 + MO Center= 2.3D-03, 3.3D-01, 3.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.435809 5 Li s 131 -4.432373 7 Li s - 33 -3.836810 2 H s 53 3.834320 4 H s - 65 -0.915213 5 Li s 123 0.915606 7 Li s - 67 0.898500 5 Li py 125 -0.895860 7 Li py - 144 0.881990 7 Li dyy 86 -0.876887 5 Li dyy + 73 4.489175 5 Li s 131 -4.491335 7 Li s + 33 -3.962879 2 H s 53 3.966729 4 H s + 65 -0.943342 5 Li s 123 0.942477 7 Li s + 67 0.910962 5 Li py 125 -0.908644 7 Li py + 144 0.883494 7 Li dyy 86 -0.879069 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.184915D-01 - MO Center= -1.7D-02, -4.0D-01, -1.8D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.183502D-01 + MO Center= -1.4D-02, -4.0D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.649266 1 Li dyz 25 0.635200 1 Li dxy - 9 0.583183 1 Li pz 116 0.576216 6 Li dyz - 7 -0.570664 1 Li px 113 -0.571806 6 Li dxy - 97 -0.558562 6 Li pz 95 0.550039 6 Li px - 83 0.491368 5 Li dxx 88 -0.493071 5 Li dzz + 28 0.640930 1 Li dyz 25 -0.626511 1 Li dxy + 9 -0.591589 1 Li pz 7 0.582976 1 Li px + 116 -0.581203 6 Li dyz 97 0.575192 6 Li pz + 113 0.575976 6 Li dxy 95 -0.566180 6 Li px + 83 -0.491620 5 Li dxx 88 0.490531 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.340595D-01 - MO Center= 2.6D-03, -5.1D-01, 2.7D-04, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.331992D-01 + MO Center= -3.1D-04, -5.2D-01, -3.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.406103 5 Li s 131 -7.401299 7 Li s - 33 -5.265898 2 H s 53 5.265657 4 H s - 32 -2.026797 2 H s 52 2.026633 4 H s - 69 -1.791697 5 Li s 127 1.792369 7 Li s - 65 -1.606799 5 Li s 123 1.605076 7 Li s + 73 7.450382 5 Li s 131 -7.453400 7 Li s + 33 -5.377102 2 H s 53 5.386177 4 H s + 32 -2.058126 2 H s 52 2.065997 4 H s + 69 -1.867946 5 Li s 127 1.869690 7 Li s + 65 -1.655018 5 Li s 123 1.652569 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.436808D-01 - MO Center= 2.0D-02, -3.8D-01, 1.8D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.449403D-01 + MO Center= 1.5D-02, -3.7D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.394629 6 Li s 10 6.339082 1 Li s - 32 -5.792241 2 H s 52 -5.793589 4 H s - 69 -4.763997 5 Li s 127 -4.765019 7 Li s - 33 -3.036716 2 H s 53 -3.035093 4 H s - 125 -2.284678 7 Li py 67 -2.271633 5 Li py + 10 6.499887 1 Li s 98 6.508712 6 Li s + 32 -5.867135 2 H s 52 -5.866042 4 H s + 69 -4.881301 5 Li s 127 -4.876196 7 Li s + 33 -3.112774 2 H s 53 -3.111558 4 H s + 125 -2.495452 7 Li py 67 -2.481664 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.591947D-01 - MO Center= -2.3D-03, -5.7D-02, -2.7D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.586600D-01 + MO Center= -5.2D-03, -8.7D-02, -5.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -8.201594 5 Li s 14 8.153717 1 Li s - 131 -8.190274 7 Li s 102 8.139836 6 Li s - 65 3.438827 5 Li s 123 3.433966 7 Li s - 126 -2.644727 7 Li pz 66 -2.594002 5 Li px - 68 2.576610 5 Li pz 96 -2.561955 6 Li py + 14 8.133658 1 Li s 73 -8.070424 5 Li s + 131 -8.070887 7 Li s 102 7.916977 6 Li s + 65 3.423318 5 Li s 123 3.423904 7 Li s + 126 -2.773743 7 Li pz 66 -2.720042 5 Li px + 68 2.690260 5 Li pz 124 2.657452 7 Li px - Vector 69 Occ=0.000000D+00 E= 2.692015D-01 - MO Center= -3.7D-02, -9.3D-01, -4.1D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.688167D-01 + MO Center= -2.1D-02, -9.3D-01, -2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.532529 1 Li s 102 -30.548947 6 Li s - 6 -7.468895 1 Li s 94 7.435961 6 Li s - 7 -5.965133 1 Li px 9 -5.879217 1 Li pz - 95 -5.884686 6 Li px 97 -5.782145 6 Li pz - 15 3.382544 1 Li px 17 3.339385 1 Li pz + 14 30.866750 1 Li s 102 -30.906493 6 Li s + 6 -7.650915 1 Li s 94 7.642146 6 Li s + 7 -6.038195 1 Li px 9 -5.950311 1 Li pz + 95 -5.970835 6 Li px 97 -5.864800 6 Li pz + 15 3.405963 1 Li px 17 3.362789 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.718043D-01 - MO Center= 1.0D-02, 9.8D-02, 1.1D-02, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.713564D-01 + MO Center= -1.6D-03, 1.1D-01, -1.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.918300 5 Li s 127 6.918527 7 Li s - 10 -3.119135 1 Li s 98 -2.889787 6 Li s - 102 -2.662902 6 Li s 33 -2.600154 2 H s - 53 -2.600561 4 H s 43 -2.397266 3 H s - 150 -2.311539 8 H s 32 -1.740631 2 H s + 69 6.768306 5 Li s 127 6.768045 7 Li s + 10 -2.888507 1 Li s 98 -2.760052 6 Li s + 33 -2.700005 2 H s 53 -2.701555 4 H s + 43 -2.331887 3 H s 150 -2.248432 8 H s + 102 -2.081849 6 Li s 32 -1.888871 2 H s - Vector 71 Occ=0.000000D+00 E= 2.819662D-01 - MO Center= -1.7D-02, 7.2D-01, -1.2D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.812466D-01 + MO Center= 5.6D-03, 7.9D-01, 9.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.672801 5 Li s 131 -5.665271 7 Li s - 69 3.960490 5 Li s 127 -3.961096 7 Li s - 33 -1.937676 2 H s 53 1.940160 4 H s - 72 1.714720 5 Li pz 128 -1.691945 7 Li px - 130 1.541295 7 Li pz 70 -1.513170 5 Li px + 73 5.750723 5 Li s 131 -5.752250 7 Li s + 69 3.957870 5 Li s 127 -3.958911 7 Li s + 33 -2.055835 2 H s 53 2.055232 4 H s + 72 1.672950 5 Li pz 128 -1.647983 7 Li px + 130 1.633339 7 Li pz 70 -1.605170 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.832511D-01 - MO Center= 2.4D-02, -5.8D-01, 2.1D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.842617D-01 + MO Center= -1.4D-03, -6.6D-01, -4.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.383825 5 Li s 131 -1.370712 7 Li s - 24 1.008620 1 Li dxx 29 -1.007904 1 Li dzz - 112 0.990619 6 Li dxx 117 -0.991120 6 Li dzz - 69 0.955976 5 Li s 127 -0.944120 7 Li s - 70 -0.760432 5 Li px 130 0.757975 7 Li pz + 24 1.035911 1 Li dxx 117 -1.040731 6 Li dzz + 29 -1.034555 1 Li dzz 112 1.039434 6 Li dxx + 70 -0.481972 5 Li px 130 0.478137 7 Li pz + 141 0.363435 7 Li dxx 88 -0.360890 5 Li dzz + 73 0.349717 5 Li s 131 -0.350971 7 Li s - Vector 73 Occ=0.000000D+00 E= 3.022788D-01 - MO Center= -5.6D-03, 5.6D-01, -3.2D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.019204D-01 + MO Center= -2.1D-03, 5.4D-01, 5.5D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.179757 1 Li s 73 -7.358973 5 Li s - 131 -7.349307 7 Li s 102 6.139898 6 Li s - 65 4.262446 5 Li s 123 4.258535 7 Li s - 96 -3.520180 6 Li py 8 -3.467439 1 Li py - 33 -3.230678 2 H s 53 -3.227003 4 H s + 14 7.728448 1 Li s 73 -7.265911 5 Li s + 131 -7.261187 7 Li s 102 6.400924 6 Li s + 65 4.271056 5 Li s 123 4.269703 7 Li s + 96 -3.546340 6 Li py 8 -3.490118 1 Li py + 126 -3.251298 7 Li pz 33 -3.177131 2 H s - Vector 74 Occ=0.000000D+00 E= 3.118827D-01 - MO Center= 2.4D-02, 1.1D-01, 2.4D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.116313D-01 + MO Center= 2.0D-02, 1.2D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.674405 6 Li s 14 17.782764 1 Li s - 94 3.627206 6 Li s 6 -3.354617 1 Li s - 95 -3.217390 6 Li px 97 -3.163241 6 Li pz - 7 -3.092543 1 Li px 9 -3.044304 1 Li pz - 114 2.338515 6 Li dxz 26 -2.315605 1 Li dxz + 102 -17.932410 6 Li s 14 17.307801 1 Li s + 94 3.570733 6 Li s 6 -3.353266 1 Li s + 95 -3.112662 6 Li px 97 -3.060287 6 Li pz + 7 -3.018574 1 Li px 9 -2.971407 1 Li pz + 26 -2.293221 1 Li dxz 114 2.294826 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.237919D-01 - MO Center= -2.5D-02, -2.4D-01, -2.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.245164D-01 + MO Center= -2.2D-02, -2.6D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.590546 1 Li s 102 -14.645445 6 Li s - 98 7.397143 6 Li s 10 -7.281591 1 Li s - 149 -2.721676 8 H s 42 2.613728 3 H s - 6 -2.440088 1 Li s 7 -2.381540 1 Li px - 9 -2.351077 1 Li pz 95 -2.362279 6 Li px + 102 -15.394712 6 Li s 14 15.284296 1 Li s + 98 7.443838 6 Li s 10 -7.313545 1 Li s + 149 -2.626641 8 H s 6 -2.540634 1 Li s + 42 2.543739 3 H s 7 -2.460343 1 Li px + 95 -2.450128 6 Li px 9 -2.425826 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.338919D-01 - MO Center= -2.4D-03, -2.8D-01, -2.1D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.345168D-01 + MO Center= -4.6D-03, -2.9D-01, -5.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.097897 5 Li s 131 -11.088000 7 Li s - 97 -3.007958 6 Li pz 95 2.963638 6 Li px - 9 -2.945711 1 Li pz 7 2.905563 1 Li px - 32 2.419979 2 H s 52 -2.422519 4 H s - 67 2.294965 5 Li py 125 -2.269844 7 Li py + 73 10.763460 5 Li s 131 -10.757861 7 Li s + 97 -2.957644 6 Li pz 9 -2.930655 1 Li pz + 95 2.908421 6 Li px 7 2.883554 1 Li px + 32 2.338915 2 H s 52 -2.340564 4 H s + 67 2.284962 5 Li py 125 -2.263135 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.364749D-01 - MO Center= 1.3D-02, -2.4D-02, 1.2D-02, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.365115D-01 + MO Center= 1.3D-02, -3.9D-03, 1.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.417549 1 Li s 73 -4.956362 5 Li s - 131 -4.944283 7 Li s 102 4.693806 6 Li s - 69 4.612267 5 Li s 127 4.603080 7 Li s - 10 -3.916697 1 Li s 43 -3.545431 3 H s - 98 -3.517920 6 Li s 150 -3.340143 8 H s + 14 5.181665 1 Li s 73 -4.730057 5 Li s + 131 -4.740536 7 Li s 69 4.649931 5 Li s + 127 4.652929 7 Li s 102 4.507050 6 Li s + 10 -3.987505 1 Li s 43 -3.596645 3 H s + 98 -3.530305 6 Li s 150 -3.406964 8 H s - Vector 78 Occ=0.000000D+00 E= 3.504929D-01 - MO Center= 4.5D-04, 9.0D-01, 5.9D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.492445D-01 + MO Center= 9.0D-03, 9.2D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.898237 5 Li s 131 -6.894262 7 Li s - 32 -5.742919 2 H s 52 5.740945 4 H s - 67 3.878204 5 Li py 125 -3.869405 7 Li py - 65 -3.701873 5 Li s 123 3.701526 7 Li s - 69 -2.415344 5 Li s 127 2.417575 7 Li s + 73 6.820771 5 Li s 131 -6.828463 7 Li s + 32 -5.873880 2 H s 52 5.873695 4 H s + 67 3.921385 5 Li py 125 -3.916546 7 Li py + 65 -3.759074 5 Li s 123 3.759392 7 Li s + 69 -2.362889 5 Li s 127 2.359732 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.649690D-01 - MO Center= -5.5D-02, -4.3D-01, -4.2D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.655933D-01 + MO Center= -3.2D-02, -4.9D-01, -3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.828561 7 Li s 73 7.734947 5 Li s - 69 -3.791838 5 Li s 127 3.779587 7 Li s - 65 -2.396952 5 Li s 123 2.401452 7 Li s - 68 -1.833150 5 Li pz 124 1.801352 7 Li px - 126 -1.767577 7 Li pz 66 1.739738 5 Li px + 73 7.826644 5 Li s 131 -7.769807 7 Li s + 69 -3.767066 5 Li s 127 3.772820 7 Li s + 65 -2.429354 5 Li s 123 2.430141 7 Li s + 68 -1.816608 5 Li pz 124 1.795687 7 Li px + 126 -1.790672 7 Li pz 66 1.756387 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.671136D-01 - MO Center= 1.1D-02, -2.8D-01, -6.3D-04, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.675061D-01 + MO Center= 2.2D-03, -3.0D-01, 3.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.465855 6 Li s 14 8.014971 1 Li s - 73 -8.050725 5 Li s 131 -7.959524 7 Li s - 33 3.397672 2 H s 53 3.411213 4 H s - 32 -3.062929 2 H s 52 -3.050578 4 H s - 98 -2.787770 6 Li s 67 -2.637084 5 Li py + 102 8.745798 6 Li s 14 8.486578 1 Li s + 73 -8.347643 5 Li s 131 -8.382387 7 Li s + 33 3.375600 2 H s 53 3.369934 4 H s + 32 -3.080047 2 H s 52 -3.087454 4 H s + 67 -2.820667 5 Li py 125 -2.827515 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.731346D-01 - MO Center= 3.0D-02, 5.3D-01, 6.5D-04, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.732782D-01 + MO Center= 1.4D-02, -6.2D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 7.252561 6 Li s 14 6.939549 1 Li s - 131 -6.945744 7 Li s 73 -6.752875 5 Li s - 42 2.879663 3 H s 149 2.857277 8 H s - 125 -2.058864 7 Li py 67 -2.044308 5 Li py - 6 -1.580150 1 Li s 94 -1.563401 6 Li s + 101 -1.224122 6 Li pz 99 1.205003 6 Li px + 13 1.175067 1 Li pz 11 -1.157017 1 Li px + 9 -1.137851 1 Li pz 7 1.119622 1 Li px + 97 1.050572 6 Li pz 95 -1.034007 6 Li px + 105 0.993105 6 Li pz 103 -0.979126 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.732223D-01 - MO Center= 1.9D-02, -5.8D-01, 4.7D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.745779D-01 + MO Center= 1.4D-02, 5.7D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.585266 5 Li s 7 1.257005 1 Li px - 99 1.225718 6 Li px 101 -1.207012 6 Li pz - 11 -1.129352 1 Li px 13 1.120382 1 Li pz - 95 -1.123679 6 Li px 105 1.111678 6 Li pz - 102 -1.099174 6 Li s 14 -1.026412 1 Li s + 102 6.782978 6 Li s 14 6.648231 1 Li s + 73 -6.474781 5 Li s 131 -6.489053 7 Li s + 42 2.682964 3 H s 149 2.681836 8 H s + 67 -1.815119 5 Li py 125 -1.820989 7 Li py + 32 1.781527 2 H s 52 1.770553 4 H s - Vector 83 Occ=0.000000D+00 E= 3.871488D-01 - MO Center= -1.2D-02, -1.9D-01, -1.5D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.874752D-01 + MO Center= -1.2D-02, -2.4D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.261048 1 Li s 102 -12.136881 6 Li s - 10 2.378252 1 Li s 98 -2.250909 6 Li s - 15 1.954748 1 Li px 103 1.950856 6 Li px - 17 1.921664 1 Li pz 105 1.916835 6 Li pz - 12 1.755677 1 Li py 100 -1.722715 6 Li py + 14 12.695062 1 Li s 102 -12.611249 6 Li s + 10 2.177954 1 Li s 98 -2.110751 6 Li s + 15 2.003829 1 Li px 103 2.001897 6 Li px + 17 1.970950 1 Li pz 105 1.971802 6 Li pz + 12 1.748780 1 Li py 100 -1.733429 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.961670D-01 - MO Center= -9.0D-03, -4.2D-01, -1.0D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.964864D-01 + MO Center= -9.1D-03, -3.9D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.277248 2 H s 53 3.272787 4 H s - 6 2.406114 1 Li s 94 2.360035 6 Li s - 102 -2.344079 6 Li s 14 -1.810090 1 Li s - 73 1.735784 5 Li s 131 1.744216 7 Li s - 42 1.386020 3 H s 24 -1.376885 1 Li dxx + 33 3.323293 2 H s 53 3.325992 4 H s + 6 2.381255 1 Li s 94 2.338163 6 Li s + 102 -2.257814 6 Li s 14 -1.934010 1 Li s + 73 1.761370 5 Li s 131 1.757641 7 Li s + 24 -1.363464 1 Li dxx 29 -1.369494 1 Li dzz - Vector 85 Occ=0.000000D+00 E= 4.007946D-01 - MO Center= -2.1D-02, -1.2D+00, -2.8D-02, r^2= 9.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.012291D-01 + MO Center= -2.1D-02, -1.2D+00, -2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.771163 1 Li s 98 -9.804467 6 Li s - 11 2.576922 1 Li px 99 2.547311 6 Li px - 13 2.532778 1 Li pz 8 2.519933 1 Li py - 101 2.506576 6 Li pz 96 -2.450850 6 Li py - 94 -2.336117 6 Li s 6 2.206048 1 Li s + 10 9.979649 1 Li s 98 -10.005166 6 Li s + 11 2.609491 1 Li px 99 2.587110 6 Li px + 8 2.565856 1 Li py 13 2.566952 1 Li pz + 101 2.544817 6 Li pz 96 -2.493391 6 Li py + 94 -2.223909 6 Li s 6 2.144221 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.100043D-01 - MO Center= -1.1D-02, -2.3D-01, -1.3D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.104029D-01 + MO Center= -6.6D-03, -2.1D-01, -6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.177815 2 H s 52 -6.171136 4 H s - 33 -2.270818 2 H s 53 2.271977 4 H s - 9 -2.259040 1 Li pz 7 2.219372 1 Li px - 97 -2.220685 6 Li pz 95 2.185927 6 Li px - 73 1.520077 5 Li s 131 -1.520664 7 Li s + 32 6.173655 2 H s 52 -6.178904 4 H s + 9 -2.248415 1 Li pz 33 -2.237897 2 H s + 53 2.232901 4 H s 7 2.213537 1 Li px + 97 -2.215501 6 Li pz 95 2.178095 6 Li px + 73 1.385675 5 Li s 131 -1.381152 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.219701D-01 - MO Center= 5.5D-03, 5.8D-01, 1.4D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.213952D-01 + MO Center= 8.2D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.757648 5 Li px 124 -1.729750 7 Li px - 126 -1.735320 7 Li pz 68 1.698790 5 Li pz - 28 -1.214630 1 Li dyz 116 1.215610 6 Li dyz - 25 1.196940 1 Li dxy 113 -1.193089 6 Li dxy - 97 1.174885 6 Li pz 95 -1.156628 6 Li px + 66 1.758562 5 Li px 124 -1.735773 7 Li px + 126 -1.730587 7 Li pz 68 1.706836 5 Li pz + 116 1.236011 6 Li dyz 28 -1.213749 1 Li dyz + 113 -1.215435 6 Li dxy 25 1.195745 1 Li dxy + 97 1.197060 6 Li pz 95 -1.177610 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.275697D-01 - MO Center= -1.2D-02, -4.0D-01, -1.4D-02, r^2= 8.9D+00 + Vector 88 Occ=0.000000D+00 E= 4.291219D-01 + MO Center= -9.7D-03, -3.7D-01, -1.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.664344 2 H s 52 -4.666029 4 H s - 73 -3.534585 5 Li s 131 3.535745 7 Li s - 33 3.368857 2 H s 53 -3.366893 4 H s - 67 -2.154570 5 Li py 125 2.153615 7 Li py - 86 1.719909 5 Li dyy 144 -1.712642 7 Li dyy + 32 4.557795 2 H s 52 -4.571839 4 H s + 73 -3.695505 5 Li s 131 3.709924 7 Li s + 33 3.447211 2 H s 53 -3.447826 4 H s + 67 -2.133211 5 Li py 125 2.125762 7 Li py + 86 1.684428 5 Li dyy 144 -1.668410 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.327363D-01 - MO Center= 1.6D-01, -4.4D-02, 1.5D-01, r^2= 1.1D+01 + Vector 89 Occ=0.000000D+00 E= 4.324982D-01 + MO Center= 9.0D-02, -2.5D-02, 8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.094367 8 H s 14 3.422742 1 Li s - 42 -3.227586 3 H s 98 -2.806825 6 Li s - 102 -2.730536 6 Li s 69 2.290274 5 Li s - 127 2.291481 7 Li s 150 -2.069660 8 H s - 66 -1.810813 5 Li px 126 -1.779394 7 Li pz + 149 3.958015 8 H s 14 3.648627 1 Li s + 42 -3.467809 3 H s 102 -3.215118 6 Li s + 98 -2.107109 6 Li s 66 -1.799369 5 Li px + 126 -1.772341 7 Li pz 124 -1.632151 7 Li px + 68 -1.601676 5 Li pz 150 -1.564122 8 H s - Vector 90 Occ=0.000000D+00 E= 4.337677D-01 - MO Center= -1.4D-01, 4.7D-01, -1.3D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.340955D-01 + MO Center= -7.5D-02, 4.5D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.267545 5 Li s 127 11.260869 7 Li s - 10 -7.247479 1 Li s 98 -6.757854 6 Li s - 43 -5.549980 3 H s 150 -4.966245 8 H s - 42 2.538087 3 H s 130 -2.452096 7 Li pz - 70 -2.411440 5 Li px 72 2.181222 5 Li pz + 69 11.379178 5 Li s 127 11.375008 7 Li s + 10 -7.251444 1 Li s 98 -6.965695 6 Li s + 43 -5.507259 3 H s 150 -5.134794 8 H s + 130 -2.430744 7 Li pz 70 -2.388440 5 Li px + 72 2.251282 5 Li pz 128 2.220656 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.504149D-01 - MO Center= -3.1D-02, -6.8D-01, -3.4D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.508533D-01 + MO Center= -2.1D-02, -6.8D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.271144 1 Li pz 97 3.264720 6 Li pz - 7 3.213068 1 Li px 95 -3.207723 6 Li px - 116 2.141685 6 Li dyz 113 -2.095048 6 Li dxy - 28 -2.076215 1 Li dyz 25 2.065157 1 Li dxy - 84 -1.670400 5 Li dxy 142 1.673930 7 Li dxy + 9 -3.286268 1 Li pz 97 3.281217 6 Li pz + 7 3.235219 1 Li px 95 -3.230570 6 Li px + 116 2.164275 6 Li dyz 113 -2.113616 6 Li dxy + 28 -2.060289 1 Li dyz 25 2.042633 1 Li dxy + 142 1.678265 7 Li dxy 84 -1.650926 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.532721D-01 - MO Center= -1.3D-02, -3.0D-01, -1.3D-02, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.543274D-01 + MO Center= -6.5D-03, -3.1D-01, -7.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.458923 3 H s 149 2.285750 8 H s - 8 2.020373 1 Li py 96 1.979250 6 Li py - 68 -1.950635 5 Li pz 126 1.948028 7 Li pz - 66 1.895328 5 Li px 124 -1.901076 7 Li px - 88 -1.725463 5 Li dzz 141 -1.703514 7 Li dxx + 42 2.432431 3 H s 149 2.287811 8 H s + 8 1.994570 1 Li py 96 1.986244 6 Li py + 68 -1.930121 5 Li pz 126 1.915940 7 Li pz + 124 -1.904920 7 Li px 66 1.889872 5 Li px + 88 -1.713557 5 Li dzz 10 -1.693792 1 Li s - Vector 93 Occ=0.000000D+00 E= 4.665023D-01 - MO Center= 1.9D-02, -2.3D-01, 1.5D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.678005D-01 + MO Center= 5.1D-03, -2.2D-01, 4.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.625072 5 Li s 131 -4.621105 7 Li s - 32 3.601414 2 H s 52 -3.603080 4 H s - 67 -3.417521 5 Li py 125 3.403839 7 Li py - 69 -3.011596 5 Li s 127 3.000049 7 Li s - 86 2.478953 5 Li dyy 144 -2.465773 7 Li dyy + 73 4.438557 5 Li s 131 -4.435072 7 Li s + 32 3.746140 2 H s 52 -3.745887 4 H s + 67 -3.488947 5 Li py 125 3.472926 7 Li py + 69 -3.007396 5 Li s 127 3.005501 7 Li s + 86 2.509816 5 Li dyy 144 -2.498255 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.808467D-01 - MO Center= -4.1D-02, -7.0D-01, -4.5D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.806457D-01 + MO Center= -2.6D-02, -6.8D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.654204 2 H s 52 4.653201 4 H s - 10 3.754846 1 Li s 33 -3.723221 2 H s - 53 -3.726193 4 H s 98 3.550029 6 Li s - 102 -2.603308 6 Li s 73 2.392403 5 Li s - 131 2.394317 7 Li s 14 -2.336262 1 Li s + 32 4.730109 2 H s 52 4.736720 4 H s + 33 -3.700909 2 H s 53 -3.699610 4 H s + 10 3.508195 1 Li s 98 3.377875 6 Li s + 102 -2.483347 6 Li s 14 -2.338383 1 Li s + 73 2.329009 5 Li s 131 2.329638 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.869975D-01 - MO Center= 9.3D-03, -2.8D-01, 7.8D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.873239D-01 + MO Center= -4.4D-03, -2.3D-01, -5.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.310547 6 Li py 8 4.222687 1 Li py - 14 -3.670320 1 Li s 102 3.517221 6 Li s - 43 2.868590 3 H s 114 2.682508 6 Li dxz - 150 -2.611422 8 H s 26 -2.478570 1 Li dxz - 115 -2.481874 6 Li dyy 27 2.251437 1 Li dyy + 8 4.263815 1 Li py 96 -4.233815 6 Li py + 14 -3.836381 1 Li s 102 3.773293 6 Li s + 43 2.992013 3 H s 150 -2.824193 8 H s + 114 2.537302 6 Li dxz 115 -2.466948 6 Li dyy + 26 -2.374718 1 Li dxz 27 2.312688 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.357829D-01 - MO Center= 6.0D-02, 5.1D-01, 6.2D-02, r^2= 9.3D+00 + Vector 96 Occ=0.000000D+00 E= 5.378384D-01 + MO Center= 1.5D-01, 4.4D-01, 1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.768120 3 H s 149 -4.757981 8 H s - 150 4.266832 8 H s 43 -4.140757 3 H s - 95 -4.096428 6 Li px 94 4.032071 6 Li s - 97 -4.028262 6 Li pz 6 -3.880226 1 Li s - 7 -3.818401 1 Li px 9 -3.756172 1 Li pz + 42 4.584588 3 H s 149 -4.427966 8 H s + 150 4.345824 8 H s 94 4.286129 6 Li s + 95 -4.287974 6 Li px 102 -4.271855 6 Li s + 97 -4.212601 6 Li pz 6 -3.712874 1 Li s + 43 -3.451305 3 H s 7 -3.332459 1 Li px + + Vector 97 Occ=0.000000D+00 E= 5.390794D-01 + MO Center= -1.2D-01, 4.1D-01, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.300287 1 Li s 73 -4.661282 5 Li s + 131 -4.660021 7 Li s 102 4.011067 6 Li s + 67 -3.672991 5 Li py 125 -3.642818 7 Li py + 96 -3.443439 6 Li py 8 -3.267785 1 Li py + 68 3.057790 5 Li pz 124 3.030222 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.990421D-01 + MO Center= -2.5D-03, -2.2D-01, -3.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.265350 1 Li s 102 -21.031932 6 Li s + 7 -5.657174 1 Li px 9 -5.579024 1 Li pz + 95 -5.510693 6 Li px 97 -5.409863 6 Li pz + 6 -4.820370 1 Li s 94 4.800422 6 Li s + 10 3.236568 1 Li s 98 -3.243592 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.349679D-01 + MO Center= 6.1D-03, 4.0D-01, 8.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.691309 5 Li s 131 -11.697443 7 Li s + 126 -4.080629 7 Li pz 66 3.997794 5 Li px + 68 -3.921465 5 Li pz 124 3.876562 7 Li px + 67 3.564867 5 Li py 125 -3.525149 7 Li py + 143 -2.783464 7 Li dxz 85 2.766937 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.679371D-01 + MO Center= -1.2D-03, -4.4D-02, -1.3D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.778978 1 Li s 102 8.821355 6 Li s + 73 -8.590500 5 Li s 131 -8.583429 7 Li s + 65 4.244188 5 Li s 123 4.244804 7 Li s + 96 -3.748564 6 Li py 8 -3.587722 1 Li py + 126 -2.917823 7 Li pz 66 -2.869357 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.067341D-01 + MO Center= 2.5D-02, 9.6D-01, 3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.838083 2 H s 52 -3.841114 4 H s + 67 -2.501324 5 Li py 125 2.489027 7 Li py + 73 -2.028221 5 Li s 131 2.026023 7 Li s + 86 1.622491 5 Li dyy 144 -1.607349 7 Li dyy + 145 -1.566799 7 Li dyz 84 1.535566 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.381625D-01 + MO Center= 3.9D-03, 1.3D-01, 5.2D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.034549 1 Li s 94 3.012478 6 Li s + 42 2.746039 3 H s 149 2.648408 8 H s + 32 -1.809457 2 H s 52 -1.808582 4 H s + 102 1.783683 6 Li s 69 -1.768639 5 Li s + 127 -1.768349 7 Li s 68 -1.758174 5 Li pz + + Vector 103 Occ=0.000000D+00 E= 8.542844D-01 + MO Center= -2.5D-02, -3.0D-01, -2.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.025166 1 Li pz 7 1.009040 1 Li px + 97 1.010151 6 Li pz 95 -0.995055 6 Li px + 24 0.865164 1 Li dxx 29 -0.867559 1 Li dzz + 112 0.801824 6 Li dxx 117 -0.798038 6 Li dzz + 116 0.685689 6 Li dyz 113 -0.666710 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.618660D-01 + MO Center= 7.3D-03, -6.4D-01, 4.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.495951 2 H s 52 -2.496755 4 H s + 97 -0.850005 6 Li pz 95 0.836366 6 Li px + 69 0.789388 5 Li s 127 -0.788411 7 Li s + 9 -0.774080 1 Li pz 7 0.762191 1 Li px + 112 -0.723631 6 Li dxx 117 0.723182 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.698775D-01 + MO Center= -9.3D-03, -6.7D-01, -1.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.276128 6 Li s 10 2.216015 1 Li s + 94 1.432475 6 Li s 6 -1.419396 1 Li s + 102 1.375957 6 Li s 43 -1.342244 3 H s + 14 -1.324260 1 Li s 150 1.328744 8 H s + 115 -1.070806 6 Li dyy 27 1.025154 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.137654D-01 + MO Center= 1.1D-02, 6.9D-01, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.676138 3 H pz 156 0.672001 8 H pz + 47 0.664316 3 H px 154 -0.660105 8 H px + 24 -0.615817 1 Li dxx 29 0.618835 1 Li dzz + 9 0.587067 1 Li pz 112 -0.584938 6 Li dxx + 117 0.585596 6 Li dzz 7 -0.576563 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.598843D-01 + MO Center= 2.0D-02, 9.2D-01, 2.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.646334 6 Li s 14 2.544500 1 Li s + 73 -2.553734 5 Li s 131 -2.552502 7 Li s + 43 -1.661472 3 H s 150 -1.596370 8 H s + 33 1.401803 2 H s 53 1.387668 4 H s + 6 1.105913 1 Li s 27 -1.104540 1 Li dyy + + Vector 108 Occ=0.000000D+00 E= 9.673736D-01 + MO Center= -6.6D-03, -2.6D-01, -8.0D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.432090 2 H s 52 -4.443708 4 H s + 65 2.124515 5 Li s 123 -2.125237 7 Li s + 53 1.836919 4 H s 33 -1.822600 2 H s + 67 -1.289599 5 Li py 125 1.276150 7 Li py + 85 -1.224952 5 Li dxz 143 1.229746 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.841751D-01 + MO Center= -8.6D-03, -4.2D-01, -1.2D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.444833 5 Li s 127 2.444083 7 Li s + 6 -2.047300 1 Li s 94 -2.011019 6 Li s + 14 1.485392 1 Li s 73 -1.367300 5 Li s + 131 -1.367232 7 Li s 10 -1.223758 1 Li s + 98 -1.229684 6 Li s 102 1.143642 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.013201D+00 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.384963 6 Li s 14 12.290595 1 Li s + 42 2.938404 3 H s 149 -2.879854 8 H s + 7 -2.095928 1 Li px 9 -2.069823 1 Li pz + 95 -2.045504 6 Li px 97 -2.005078 6 Li pz + 96 1.638329 6 Li py 15 1.474039 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.085138D+00 + MO Center= 4.2D-03, 2.2D-02, 4.3D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.564013 2 H s 52 4.565275 4 H s + 65 -4.015531 5 Li s 123 -4.014806 7 Li s + 69 2.232194 5 Li s 127 2.232373 7 Li s + 10 -2.138768 1 Li s 98 -2.145678 6 Li s + 149 1.764619 8 H s 42 1.747710 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.100206D+00 + MO Center= -1.4D-02, -8.3D-01, -1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.321413 5 Li s 127 -1.321851 7 Li s + 108 1.228346 6 Li dxz 20 1.207702 1 Li dxz + 98 1.006017 6 Li s 10 0.994834 1 Li s + 26 -0.964637 1 Li dxz 114 -0.954149 6 Li dxz + 65 -0.903870 5 Li s 123 -0.902775 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.147153D+00 + MO Center= 7.2D-03, 3.8D-01, 8.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.563023 1 Li s 102 -7.581928 6 Li s + 6 2.826449 1 Li s 94 -2.669399 6 Li s + 41 2.439303 3 H s 148 -2.436983 8 H s + 10 1.813762 1 Li s 98 -1.686050 6 Li s + 27 -1.322553 1 Li dyy 24 -1.310868 1 Li dxx + + Vector 114 Occ=0.000000D+00 E= 1.159738D+00 + MO Center= -7.5D-03, -6.8D-01, -9.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.724248 1 Li dyz 19 0.709324 1 Li dxy + 110 0.702621 6 Li dyz 107 -0.695653 6 Li dxy + 28 0.513612 1 Li dyz 116 -0.509041 6 Li dyz + 25 -0.504112 1 Li dxy 113 0.503126 6 Li dxy + 136 -0.467989 7 Li dxy 81 0.462040 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.168062D+00 + MO Center= 6.7D-03, -2.9D-02, 5.9D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.170436 6 Li s 6 4.021317 1 Li s + 14 -3.595018 1 Li s 73 3.275828 5 Li s + 131 3.274570 7 Li s 102 -2.965745 6 Li s + 65 -2.821468 5 Li s 123 -2.819522 7 Li s + 98 2.790279 6 Li s 10 2.632715 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.176082D+00 + MO Center= -1.1D-02, 5.6D-02, -1.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.886451 5 Li s 123 -4.886352 7 Li s + 69 2.585910 5 Li s 127 -2.586264 7 Li s + 73 -2.259154 5 Li s 131 2.259660 7 Li s + 141 1.292821 7 Li dxx 88 -1.284948 5 Li dzz + 83 -1.267628 5 Li dxx 146 1.253937 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.180616D+00 + MO Center= -2.5D-03, 4.1D-01, -7.9D-04, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.546604 6 Li s 14 4.272487 1 Li s + 10 2.395437 1 Li s 98 -2.279077 6 Li s + 6 1.345545 1 Li s 148 1.350878 8 H s + 41 -1.340091 3 H s 94 -1.161302 6 Li s + 150 0.995870 8 H s 27 -0.987485 1 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.215561D+00 + MO Center= 2.3D-03, -1.4D-01, 1.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.050351 6 Li dyz 113 -1.029472 6 Li dxy + 97 1.021916 6 Li pz 95 -1.005433 6 Li px + 28 -0.986869 1 Li dyz 25 0.976253 1 Li dxy + 9 -0.966563 1 Li pz 7 0.952019 1 Li px + 142 0.886380 7 Li dxy 87 -0.877204 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218954D+00 + MO Center= 2.8D-03, 1.6D-01, 3.8D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.828948 2 H s 53 -1.831858 4 H s + 32 1.404186 2 H s 52 -1.407283 4 H s + 126 -1.164686 7 Li pz 66 1.144252 5 Li px + 68 -1.119880 5 Li pz 124 1.103384 7 Li px + 143 -1.036446 7 Li dxz 85 1.030421 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.247045D+00 + MO Center= -1.7D-02, -9.3D-01, -2.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.112773 6 Li s 14 7.036642 1 Li s + 6 -4.004066 1 Li s 94 4.019394 6 Li s + 10 -3.020606 1 Li s 98 3.025279 6 Li s + 7 -1.817690 1 Li px 9 -1.796328 1 Li pz + 95 -1.755080 6 Li px 97 -1.717535 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.255006D+00 + MO Center= 1.2D-02, 5.2D-01, 1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.230630 5 Li s 127 5.230280 7 Li s + 65 2.979761 5 Li s 123 2.980801 7 Li s + 98 -2.834113 6 Li s 43 -2.798641 3 H s + 10 -2.747679 1 Li s 150 -2.736094 8 H s + 32 2.456439 2 H s 52 2.456905 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290321D+00 + MO Center= -1.4D-02, -2.3D-01, -1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.401204 2 H s 53 2.400762 4 H s + 14 1.764684 1 Li s 10 -1.611861 1 Li s + 73 -1.563937 5 Li s 131 -1.564646 7 Li s + 98 -1.545877 6 Li s 32 -1.402962 2 H s + 52 -1.401869 4 H s 102 1.366929 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.306381D+00 + MO Center= 5.6D-02, 7.9D-01, 6.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.617394 8 H pz 77 0.605225 5 Li dxx + 154 0.608017 8 H px 140 -0.601808 7 Li dzz + 82 -0.592019 5 Li dzz 135 0.591269 7 Li dxx + 49 0.515020 3 H pz 47 -0.508230 3 H px + 65 -0.257943 5 Li s 106 0.257039 6 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.311631D+00 + MO Center= -3.9D-02, 2.5D-01, -3.7D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.473958 5 Li s 123 -1.473848 7 Li s + 79 -0.918452 5 Li dxz 137 0.909238 7 Li dxz + 69 -0.885446 5 Li s 127 0.883278 7 Li s + 33 -0.794427 2 H s 53 0.794206 4 H s + 32 0.721374 2 H s 52 -0.722586 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.322593D+00 + MO Center= 4.5D-03, -4.6D-01, 1.0D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.785928 1 Li s 102 -3.775102 6 Li s + 94 1.339959 6 Li s 6 -1.255014 1 Li s + 96 1.080157 6 Li py 8 -1.014462 1 Li py + 7 -0.641477 1 Li px 9 -0.637488 1 Li pz + 95 -0.621452 6 Li px 97 -0.605945 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.358044D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.333649 1 Li s 94 -6.322977 6 Li s + 115 2.318784 6 Li dyy 27 -2.277060 1 Li dyy + 98 -1.731413 6 Li s 10 1.703483 1 Li s + 114 -1.547869 6 Li dxz 26 1.497974 1 Li dxz + 29 -1.418726 1 Li dzz 24 -1.391487 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.390612D+00 + MO Center= 1.2D-03, -5.7D-01, -3.6D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.588603 6 Li dxx 111 -0.586426 6 Li dzz + 18 0.583232 1 Li dxx 23 -0.584899 1 Li dzz + 78 0.511987 5 Li dxy 136 -0.501357 7 Li dxy + 139 -0.503654 7 Li dyz 81 0.492415 5 Li dyz + 37 -0.487376 2 H px 57 0.479521 4 H px + + Vector 128 Occ=0.000000D+00 E= 1.401822D+00 + MO Center= -5.0D-03, -1.2D-01, -3.0D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.192727 1 Li s 98 1.148805 6 Li s + 10 1.135486 1 Li s 131 -1.127292 7 Li s + 73 -1.121109 5 Li s 102 1.104506 6 Li s + 69 -1.033466 5 Li s 32 1.028117 2 H s + 52 1.028192 4 H s 127 -1.032830 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.455751D+00 + MO Center= -1.1D-02, -3.8D-01, -1.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.325003 5 Li s 131 -4.335867 7 Li s + 123 -2.334550 7 Li s 65 2.313063 5 Li s + 33 -1.456319 2 H s 53 1.457008 4 H s + 86 -1.323544 5 Li dyy 144 1.326705 7 Li dyy + 146 1.257798 7 Li dzz 83 -1.231421 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457317D+00 + MO Center= -1.5D-02, -3.2D-01, -8.1D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.082775 1 Li s 94 3.090509 6 Li s + 65 2.391546 5 Li s 123 2.372464 7 Li s + 69 -1.809862 5 Li s 127 -1.802247 7 Li s + 98 1.498698 6 Li s 10 1.475792 1 Li s + 14 -1.407565 1 Li s 102 -1.407345 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.485134D+00 + MO Center= -1.7D-03, -6.4D-02, -6.4D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.211010 5 Li s 123 -2.201969 7 Li s + 80 -1.071293 5 Li dyy 138 1.061486 7 Li dyy + 83 -0.990212 5 Li dxx 88 -0.983092 5 Li dzz + 146 0.987323 7 Li dzz 141 0.978265 7 Li dxx + 86 -0.922969 5 Li dyy 144 0.917430 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.546479D+00 + MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.218876 3 H s 148 -6.225136 8 H s + 47 2.794052 3 H px 154 2.804268 8 H px + 49 2.749706 3 H pz 156 2.761545 8 H pz + 43 -2.180686 3 H s 150 2.130798 8 H s + 149 -1.667774 8 H s 42 1.637147 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.588201D+00 + MO Center= -5.6D-03, 1.3D-01, -4.5D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.242969 5 Li s 123 13.246780 7 Li s + 6 10.727196 1 Li s 94 10.586348 6 Li s + 86 -4.867735 5 Li dyy 144 -4.867790 7 Li dyy + 88 -4.559479 5 Li dzz 83 -4.536410 5 Li dxx + 141 -4.553505 7 Li dxx 146 -4.546040 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.649177D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.485852 5 Li s 123 -16.485572 7 Li s + 86 -6.576780 5 Li dyy 144 6.566892 7 Li dyy + 83 -6.253347 5 Li dxx 146 6.272437 7 Li dzz + 88 -6.232380 5 Li dzz 141 6.222297 7 Li dxx + 61 -3.091704 5 Li s 119 3.091580 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.692947D+00 + MO Center= -2.2D-02, -5.7D-01, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.257527 1 Li s 94 14.065815 6 Li s + 65 -8.941436 5 Li s 123 -8.941882 7 Li s + 27 -5.776706 1 Li dyy 115 -5.771635 6 Li dyy + 24 -5.564689 1 Li dxx 29 -5.568878 1 Li dzz + 112 -5.440991 6 Li dxx 117 -5.437994 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725610D+00 + MO Center= -8.0D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.571485 1 Li s 102 -14.629984 6 Li s + 94 -14.011844 6 Li s 6 13.767434 1 Li s + 112 6.573853 6 Li dxx 117 6.546578 6 Li dzz + 24 -6.497923 1 Li dxx 29 -6.475715 1 Li dzz + 115 6.052662 6 Li dyy 27 -5.906307 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.458852D+00 + MO Center= -5.1D-03, -2.1D-01, 2.3D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.583506 2 H s 52 2.571793 4 H s + 31 -1.886313 2 H s 51 -1.878259 4 H s + 14 -1.600335 1 Li s 73 1.600370 5 Li s + 102 -1.602903 6 Li s 131 1.592109 7 Li s + 33 -1.395065 2 H s 53 -1.389995 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.488507D+00 + MO Center= -1.5D-02, -8.2D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.290920 2 H s 52 -3.299754 4 H s + 31 -2.156366 2 H s 51 2.160036 4 H s + 73 1.853416 5 Li s 131 -1.852662 7 Li s + 30 1.168686 2 H s 50 -1.170522 4 H s + 33 -1.131029 2 H s 53 1.132209 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.522932D+00 + MO Center= 2.6D-02, 9.1D-01, 2.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.766965 8 H s 42 1.751903 3 H s + 69 1.687822 5 Li s 127 1.686162 7 Li s + 102 -1.565149 6 Li s 73 1.459545 5 Li s + 131 1.466659 7 Li s 14 -1.441190 1 Li s + 6 -1.262181 1 Li s 148 -1.221204 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.616939D+00 + MO Center= 3.4D-02, 1.6D+00, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.063601 3 H s 148 -4.029971 8 H s + 42 -2.656528 3 H s 149 2.591412 8 H s + 14 2.462818 1 Li s 102 -2.403452 6 Li s + 43 1.816851 3 H s 150 -1.774407 8 H s + 94 1.287793 6 Li s 6 -1.185455 1 Li s + + Vector 141 Occ=0.000000D+00 E= 3.477642D+00 + MO Center= -1.9D-02, -8.7D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.672661 6 Li s 14 -1.660227 1 Li s + 6 1.602380 1 Li s 94 -1.589560 6 Li s + 98 1.015018 6 Li s 10 -1.001031 1 Li s + 34 -0.659276 2 H px 54 -0.657833 4 H px + 36 -0.648111 2 H pz 56 -0.647660 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.497568D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666616 2 H px 54 -0.662512 4 H px + 56 -0.656854 4 H pz 36 0.650682 2 H pz + 37 -0.600917 2 H px 57 0.596350 4 H px + 59 0.592182 4 H pz 39 -0.585624 2 H pz + 97 0.585509 6 Li pz 9 -0.575258 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519508D+00 + MO Center= -1.9D-02, -9.0D-01, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.486339 5 Li s 123 -1.488466 7 Li s + 73 -0.990771 5 Li s 131 0.992450 7 Li s + 35 -0.847748 2 H py 55 0.849083 4 H py + 38 0.838207 2 H py 58 -0.839798 4 H py + 67 -0.574867 5 Li py 125 0.573901 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.541368D+00 + MO Center= -1.5D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.438435 5 Li s 123 1.433824 7 Li s + 32 -0.980232 2 H s 52 -0.981957 4 H s + 35 0.898991 2 H py 55 0.902832 4 H py + 38 -0.890485 2 H py 58 -0.894715 4 H py + 10 0.770125 1 Li s 98 0.762483 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.589321D+00 + MO Center= -1.7D-02, -8.4D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.773893 2 H s 52 -1.774596 4 H s + 65 1.424737 5 Li s 123 -1.425740 7 Li s + 56 0.610962 4 H pz 34 -0.599320 2 H px + 36 0.589923 2 H pz 54 -0.582677 4 H px + 59 -0.541261 4 H pz 37 0.530832 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.642342D+00 + MO Center= -4.8D-03, -3.0D-01, -5.5D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868745 2 H s 52 1.868105 4 H s + 14 1.808432 1 Li s 102 1.795767 6 Li s + 73 -1.781243 5 Li s 131 -1.781379 7 Li s + 69 1.532046 5 Li s 127 1.531940 7 Li s + 6 -1.447506 1 Li s 94 -1.444516 6 Li s + + Vector 147 Occ=0.000000D+00 E= 3.741213D+00 + MO Center= 2.9D-02, 1.2D+00, 3.4D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.351270 5 Li s 127 1.351534 7 Li s + 43 -1.105673 3 H s 14 1.079026 1 Li s + 150 -1.067438 8 H s 10 -1.047896 1 Li s + 98 -1.048983 6 Li s 41 -1.021467 3 H s + 148 -1.024982 8 H s 73 -0.971283 5 Li s + + Vector 148 Occ=0.000000D+00 E= 4.096444D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.509930 5 Li s 123 -1.508875 7 Li s + 153 -0.627064 8 H pz 46 -0.621047 3 H pz + 151 0.617440 8 H px 44 0.611622 3 H px + 156 0.496094 8 H pz 49 0.492558 3 H pz + 154 -0.488729 8 H px 47 -0.485333 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.151337D+00 + MO Center= 2.9D-02, 1.3D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.539406 3 H s 149 1.522543 8 H s + 6 1.267023 1 Li s 32 1.262999 2 H s + 52 1.262959 4 H s 65 -1.220493 5 Li s + 123 -1.220794 7 Li s 94 1.214299 6 Li s + 69 1.097469 5 Li s 127 1.097769 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.216994D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.903536 6 Li s 14 3.827348 1 Li s + 152 -0.922003 8 H py 45 0.916078 3 H py + 42 0.906363 3 H s 149 -0.898436 8 H s + 48 -0.843916 3 H py 155 0.828210 8 H py + 96 0.636997 6 Li py 8 -0.566056 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.218180D+00 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672692 3 H pz 153 0.666854 8 H pz + 44 0.663042 3 H px 151 -0.656884 8 H px + 49 0.625836 3 H pz 156 -0.618002 8 H pz + 47 -0.614489 3 H px 154 0.611351 8 H px + 124 0.145228 7 Li px 68 -0.144180 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.312245D+00 + MO Center= -2.5D-03, 1.1D-03, -1.0D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.135913 5 Li s 123 2.138399 7 Li s + 94 -1.537137 6 Li s 6 -1.520517 1 Li s + 60 -0.791171 5 Li s 118 -0.792063 7 Li s + 1 0.769304 1 Li s 89 0.764544 6 Li s + 2 -0.718929 1 Li s 90 -0.712460 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.342279D+00 + MO Center= -1.7D-02, -1.1D+00, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.424477 1 Li s 94 -3.440478 6 Li s + 14 -2.686559 1 Li s 102 2.690970 6 Li s + 1 -1.144446 1 Li s 89 1.148944 6 Li s + 98 1.045303 6 Li s 2 1.032735 1 Li s + 10 -1.032763 1 Li s 90 -1.036047 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.361657D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.872366 5 Li s 123 -2.871146 7 Li s + 60 -1.104333 5 Li s 118 1.104101 7 Li s + 61 0.960959 5 Li s 119 -0.960819 7 Li s + 80 -0.690309 5 Li dyy 138 0.690343 7 Li dyy + 82 -0.676507 5 Li dzz 77 -0.672879 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.404717D+00 + MO Center= -5.9D-03, -3.0D-01, -7.8D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.480687 1 Li s 94 2.460988 6 Li s + 65 2.164855 5 Li s 123 2.163727 7 Li s + 1 -0.840664 1 Li s 89 -0.840213 6 Li s + 60 -0.759062 5 Li s 118 -0.758650 7 Li s + 24 -0.704013 1 Li dxx 29 -0.703760 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.685470D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.877955 3 H s 148 -1.880345 8 H s + 42 1.205526 3 H s 149 -1.209108 8 H s + 47 1.097909 3 H px 154 1.100393 8 H px + 49 1.080631 3 H pz 102 1.081970 6 Li s + 156 1.083626 8 H pz 14 -1.053846 1 Li s alpha - beta orbital overlaps @@ -39415,98 +64634,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.989 0.989 0.999 0.999 0.999 0.999 1.000 0.959 0.763 0.991 + overlap 1.000 1.000 0.999 0.999 0.999 0.999 1.000 0.959 0.687 0.991 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.817 0.927 0.985 0.927 0.945 0.982 0.926 0.983 0.746 0.967 + overlap 0.737 0.930 0.985 0.927 0.944 0.983 0.926 0.982 0.714 0.968 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 23 22 25 27 26 34 28 29 - overlap 0.744 0.742 0.955 0.990 0.901 0.812 0.938 0.815 0.975 0.943 + overlap 0.748 0.712 0.954 0.989 0.900 0.819 0.941 0.822 0.975 0.947 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 31 32 35 39 33 37 36 36 40 - overlap 0.912 0.899 0.893 0.901 0.896 0.981 0.918 0.670 0.682 0.874 + beta 30 31 32 35 39 33 37 36 38 40 + overlap 0.912 0.897 0.897 0.901 0.896 0.983 0.923 0.734 0.725 0.881 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.933 0.987 0.982 0.897 0.938 0.893 0.988 0.889 0.840 0.981 + overlap 0.941 0.987 0.982 0.897 0.938 0.903 0.989 0.899 0.846 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.962 0.690 0.964 0.955 0.825 0.972 0.989 0.989 0.975 0.982 + overlap 0.966 0.696 0.967 0.962 0.827 0.972 0.989 0.989 0.976 0.983 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.991 0.991 0.992 0.997 0.991 0.873 0.990 0.874 + overlap 0.996 0.995 0.992 0.993 0.993 0.997 0.987 0.878 0.991 0.881 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 71 73 74 75 77 76 78 79 80 - overlap 0.946 0.943 0.864 0.747 0.860 0.988 0.984 0.981 0.995 0.986 + overlap 0.985 0.982 0.962 0.876 0.901 0.989 0.980 0.977 0.996 0.986 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 83 81 84 85 87 86 89 88 90 - overlap 0.979 0.973 0.976 0.989 0.933 0.993 0.995 0.939 0.993 0.977 + beta 81 83 82 84 85 87 86 89 88 90 + overlap 0.993 0.973 0.986 0.988 0.930 0.995 0.996 0.946 0.994 0.988 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.988 0.996 0.868 0.995 0.987 0.805 0.982 0.927 0.998 0.994 + overlap 0.989 0.997 0.882 0.995 0.989 0.778 0.936 0.925 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 - beta 101 102 103 104 105 106 107 108 110 109 - overlap 0.994 0.983 0.956 0.939 0.938 0.956 0.983 0.996 0.994 0.994 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.995 0.984 0.961 0.998 0.999 0.960 0.983 0.996 0.994 0.992 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.992 0.995 0.987 0.999 0.987 0.993 0.991 0.997 0.989 0.976 + beta 111 112 113 114 115 117 116 118 119 121 + overlap 0.992 0.995 0.988 0.999 0.913 0.907 0.992 0.998 0.991 0.977 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 132 130 - overlap 0.975 0.995 0.992 0.993 0.997 0.997 0.999 0.998 0.961 0.971 + beta 120 122 123 124 125 126 127 128 132 130 + overlap 0.979 0.996 0.992 0.992 0.997 0.997 0.999 0.998 0.968 0.984 alpha 131 132 133 134 135 136 137 138 139 140 beta 129 131 133 134 135 136 140 139 137 138 - overlap 0.974 0.978 0.999 1.000 0.999 0.994 0.985 0.790 0.796 1.000 + overlap 0.985 0.985 0.999 1.000 1.000 0.994 0.985 0.739 0.746 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.842 1.000 1.000 0.999 0.899 0.971 0.677 0.952 0.832 1.000 + overlap 0.828 1.000 1.000 0.999 0.914 0.976 0.680 0.955 0.833 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.988 0.972 0.989 0.981 0.998 0.995 + overlap 0.989 0.971 0.990 0.981 0.998 0.995 -------------------------- Expectation value of S2: -------------------------- - = 0.7537 (Exact = 0.7500) + = 0.7536 (Exact = 0.7500) center of mass -------------- - x = -0.00509660 y = -0.23534427 z = -0.00581044 + x = -0.00464947 y = -0.23910667 z = -0.00565454 moments of inertia (a.u.) ------------------ - 267.199657460261 -1.376514877025 45.473592147225 - -1.376514877025 269.313197516166 -1.131404714080 - 45.473592147225 -1.131404714080 265.777383390206 + 267.216905217645 -1.241933116993 46.821140027518 + -1.241933116993 269.944492721536 -0.970119556678 + 46.821140027518 -0.970119556678 265.688571507683 Multipole analysis of the density --------------------------------- @@ -39515,20 +64734,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.006621 -0.010991 0.027746 -0.023376 - 1 0 1 0 0.008759 -0.040791 1.672114 -1.622564 - 1 0 0 1 -0.004973 -0.013172 0.033912 -0.025712 + 1 1 0 0 -0.002769 -0.009271 0.025100 -0.018599 + 1 0 1 0 -0.013395 -0.018626 1.667992 -1.662761 + 1 0 0 1 -0.003259 -0.010843 0.031631 -0.024046 - 2 2 0 0 -4.644400 -37.062352 -28.791203 61.209156 - 2 1 1 0 0.107910 -0.354233 -0.470278 0.932422 - 2 1 0 1 -2.754411 8.529961 11.421183 -22.705555 - 2 0 2 0 -4.710731 -41.371511 -34.593265 71.254045 - 2 0 1 1 0.094310 -0.329629 -0.436048 0.859987 - 2 0 0 2 -4.557971 -37.329025 -29.153639 61.924693 + 2 2 0 0 -4.675652 -37.171249 -28.857536 61.353133 + 2 1 1 0 0.096482 -0.325228 -0.440145 0.861854 + 2 1 0 1 -2.905609 8.752933 11.657652 -23.316194 + 2 0 2 0 -4.586926 -41.126252 -34.389123 70.928450 + 2 0 1 1 0.082231 -0.294321 -0.400016 0.776569 + 2 0 0 2 -4.581704 -37.460239 -29.237186 62.115721 Line search: - step= 1.00 grad=-8.1D-06 hess= 6.0D-07 energy= -31.958990 mode=restrict - new step= 4.00 predicted energy= -31.959005 + step= 1.00 grad=-1.8D-05 hess= 1.9D-06 energy= -31.958932 mode=restrict + new step= 4.00 predicted energy= -31.958959 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 9 @@ -39542,14 +64769,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96679283 -1.19024574 -0.95729698 - 2 h 1.0000 -0.95390964 -0.89382459 0.92871861 - 3 h 1.0000 -0.25677404 1.66168738 -0.24423514 - 4 h 1.0000 0.91826644 -0.88408198 -0.97310476 - 5 li 3.0000 1.29203917 0.82866739 -1.28233446 - 6 li 3.0000 0.92175043 -1.25473725 0.90079108 - 7 li 3.0000 -1.26605529 0.81558212 1.31711679 - 8 h 1.0000 0.33622224 1.62714477 0.33930432 + 1 li 3.0000 -0.96145228 -1.19061922 -0.95211397 + 2 h 1.0000 -0.95126382 -0.88594804 0.92769605 + 3 h 1.0000 -0.25746289 1.65823024 -0.24502156 + 4 h 1.0000 0.91662509 -0.87611191 -0.97033277 + 5 li 3.0000 1.29726351 0.82556521 -1.28699245 + 6 li 3.0000 0.91691937 -1.26009454 0.89603581 + 7 li 3.0000 -1.27024289 0.81249413 1.32208038 + 8 h 1.0000 0.33436040 1.62667623 0.33760799 Atomic Mass ----------- @@ -39558,13 +64785,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.0275289278 + Effective nuclear repulsion energy (a.u.) 22.0437417719 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0252666250 -1.6842652428 -0.0273776869 + -0.0194227287 -1.7293198676 -0.0246061170 NWChem DFT Module @@ -39598,9 +64825,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -39609,15 +64836,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -39625,7 +64852,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -39637,1957 +64864,3185 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 493.4 - Time prior to 1st pass: 493.4 + Time after variat. SCF: 96.6 + Time prior to 1st pass: 96.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000045824845 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9589997720 -5.40D+01 5.43D-05 5.18D-06 498.0 - 3.62D-05 3.97D-06 - Grid integrated density: 15.000045830603 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9590039896 -4.22D-06 2.66D-05 1.19D-06 502.4 - 3.16D-06 2.13D-07 - Grid integrated density: 15.000045851036 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9590044517 -4.62D-07 2.01D-05 1.39D-07 506.9 - 1.91D-06 3.38D-08 - Grid integrated density: 15.000045861089 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -31.9590045760 -1.24D-07 7.28D-06 2.89D-08 511.4 - 8.21D-07 7.14D-09 + d= 0,ls=0.0,diis 1 -31.9589489704 -5.40D+01 7.27D-05 1.17D-05 97.2 + 5.47D-05 9.29D-06 + d= 0,ls=0.0,diis 2 -31.9589578821 -8.91D-06 3.11D-05 2.11D-06 97.7 + 5.15D-06 3.96D-07 + d= 0,ls=0.0,diis 3 -31.9589586629 -7.81D-07 2.19D-05 2.17D-07 98.2 + 2.79D-06 6.39D-08 + d= 0,ls=0.0,diis 4 -31.9589588369 -1.74D-07 7.87D-06 4.82D-08 98.8 + 1.08D-06 1.27D-08 + d= 0,ls=0.0,diis 5 -31.9589588623 -2.55D-08 2.46D-06 2.92D-09 99.3 + 2.07D-07 9.25D-10 + d= 0,ls=0.0,diis 6 -31.9589588638 -1.42D-09 6.34D-07 6.29D-11 99.9 + 1.08D-07 1.99D-11 + d= 0,ls=0.0,diis 7 -31.9589588639 -1.11D-10 2.33D-07 4.89D-12 100.4 + 2.91D-08 1.76D-12 - Total DFT energy = -31.959004576035 - One electron energy = -82.868064135024 - Coulomb energy = 37.313227461936 - Exchange-Corr. energy = -8.431696830782 - Nuclear repulsion energy = 22.027528927835 + Total DFT energy = -31.958958863879 + One electron energy = -82.901526565806 + Coulomb energy = 37.331769463338 + Exchange-Corr. energy = -8.432943533333 + Nuclear repulsion energy = 22.043741771922 - Numeric. integr. density = 15.000045861089 + Numeric. integr. density = 14.999998987578 - Total iterative time = 18.0s + Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.285243D+00 - MO Center= -9.5D-01, 8.2D-01, 1.0D+00, r^2= 1.6D+00 + Vector 1 Occ=1.000000D+00 E=-2.284960D+00 + MO Center= -2.8D-01, 8.2D-01, 3.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.580543 7 Li s 119 0.375386 7 Li s - 60 0.218028 5 Li s + 118 0.486726 7 Li s 60 0.384165 5 Li s + 119 0.315044 7 Li s 61 0.248888 5 Li s + 123 0.059163 7 Li s 65 0.044750 5 Li s + 144 -0.040811 7 Li dyy 146 -0.039416 7 Li dzz + 141 -0.039126 7 Li dxx 86 -0.031011 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.285163D+00 - MO Center= 9.8D-01, 8.3D-01, -9.6D-01, r^2= 1.6D+00 + Vector 2 Occ=1.000000D+00 E=-2.284908D+00 + MO Center= 3.1D-01, 8.2D-01, -2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.580655 5 Li s 61 0.374898 5 Li s - 118 -0.218330 7 Li s + 60 0.486920 5 Li s 118 -0.384412 7 Li s + 61 0.314212 5 Li s 119 -0.247833 7 Li s + 65 0.067276 5 Li s 123 -0.055063 7 Li s + 86 -0.046160 5 Li dyy 83 -0.041638 5 Li dxx + 88 -0.041318 5 Li dzz 144 0.037579 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.269786D+00 - MO Center= -4.4D-01, -1.2D+00, -4.4D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.269441D+00 + MO Center= -1.3D-01, -1.2D+00, -1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.526272 1 Li s 2 0.339919 1 Li s - 89 0.327693 6 Li s 90 0.212944 6 Li s + 1 0.463741 1 Li s 89 0.411328 6 Li s + 2 0.299986 1 Li s 90 0.266472 6 Li s + 6 0.067274 1 Li s 94 0.062975 6 Li s + 24 -0.040132 1 Li dxx 29 -0.040145 1 Li dzz + 27 -0.039638 1 Li dyy 115 -0.035428 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.269166D+00 - MO Center= 3.9D-01, -1.2D+00, 3.8D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.268851D+00 + MO Center= 9.0D-02, -1.2D+00, 8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.526902 6 Li s 90 0.337638 6 Li s - 1 -0.328709 1 Li s 2 -0.209370 1 Li s - 102 0.199614 6 Li s 14 -0.197328 1 Li s + 89 0.464552 6 Li s 1 -0.412242 1 Li s + 90 0.297165 6 Li s 2 -0.263326 1 Li s + 14 -0.206944 1 Li s 102 0.207512 6 Li s + 98 0.069520 6 Li s 10 -0.065967 1 Li s + 112 -0.047839 6 Li dxx 117 -0.047507 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.703033D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.698659D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229572 3 H s 148 0.229127 8 H s - 40 0.195524 3 H s 147 0.195467 8 H s - 42 0.167807 3 H s 149 0.167600 8 H s + 41 0.229348 3 H s 148 0.229046 8 H s + 40 0.195560 3 H s 147 0.195491 8 H s + 42 0.167948 3 H s 149 0.167788 8 H s + 69 0.148070 5 Li s 127 0.148057 7 Li s + 43 -0.104389 3 H s 65 0.101767 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.687782D-01 - MO Center= -1.6D-02, -7.8D-01, -2.0D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.693976D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.227756 2 H s 52 0.227674 4 H s - 6 0.203386 1 Li s 94 0.201607 6 Li s - 31 0.180749 2 H s 51 0.180671 4 H s + 32 0.228463 2 H s 52 0.228581 4 H s + 6 0.202847 1 Li s 94 0.201538 6 Li s + 31 0.180714 2 H s 51 0.180811 4 H s + 30 0.144541 2 H s 50 0.144621 4 H s + 65 0.121741 5 Li s 123 0.121664 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.193441D-01 - MO Center= -1.6D-02, -8.4D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.200827D-01 + MO Center= -1.7D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.241188 2 H s 52 -0.241283 4 H s - 31 0.204323 2 H s 51 -0.204392 4 H s - 65 -0.162390 5 Li s 123 0.162342 7 Li s - 30 0.159698 2 H s 50 -0.159751 4 H s + 32 0.240471 2 H s 52 -0.240352 4 H s + 31 0.204330 2 H s 51 -0.204243 4 H s + 65 -0.162895 5 Li s 123 0.162943 7 Li s + 30 0.159912 2 H s 50 -0.159848 4 H s + 63 0.061828 5 Li py 121 -0.061727 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.788826D-01 - MO Center= 1.9D-02, 8.5D-01, 2.3D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.780176D-01 + MO Center= 1.7D-02, 8.4D-01, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.438438 3 H s 149 -0.439328 8 H s - 150 -0.440433 8 H s 43 0.434202 3 H s - 98 -0.282110 6 Li s 10 0.274502 1 Li s - 94 -0.254032 6 Li s 6 0.250566 1 Li s + 150 -0.439867 8 H s 42 0.436718 3 H s + 43 0.435560 3 H s 149 -0.437447 8 H s + 98 -0.284652 6 Li s 10 0.279570 1 Li s + 94 -0.255173 6 Li s 6 0.253121 1 Li s + 41 0.119005 3 H s 148 -0.119219 8 H s - Vector 9 Occ=0.000000D+00 E=-1.503523D-01 - MO Center= 9.9D-03, 4.5D-01, 1.6D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.502270D-01 + MO Center= 1.2D-02, 4.4D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.472355 6 Li s 98 0.465143 6 Li s - 10 0.438564 1 Li s 14 0.419131 1 Li s - 33 -0.418415 2 H s 53 -0.417944 4 H s - 73 -0.413846 5 Li s 131 -0.413239 7 Li s - 69 0.357749 5 Li s 127 0.358947 7 Li s + 102 0.477197 6 Li s 98 0.463902 6 Li s + 10 0.442829 1 Li s 14 0.441330 1 Li s + 73 -0.426581 5 Li s 131 -0.426679 7 Li s + 33 -0.415375 2 H s 53 -0.415488 4 H s + 69 0.354541 5 Li s 127 0.354367 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.331425D-01 - MO Center= 2.6D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.330734D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.081762 5 Li s 127 -1.081978 7 Li s - 65 0.420649 5 Li s 123 -0.421138 7 Li s - 33 0.306385 2 H s 53 -0.306746 4 H s - 73 0.305867 5 Li s 131 -0.306909 7 Li s - 67 0.156761 5 Li py 125 -0.156803 7 Li py + 69 1.077776 5 Li s 127 -1.078107 7 Li s + 65 0.418757 5 Li s 123 -0.418988 7 Li s + 73 0.313827 5 Li s 131 -0.313810 7 Li s + 33 0.307551 2 H s 53 -0.307345 4 H s + 67 0.156334 5 Li py 125 -0.156481 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.267886D-01 - MO Center= -3.7D-02, -2.2D+00, -4.8D-02, r^2= 7.2D+00 + Vector 11 Occ=0.000000D+00 E=-1.272420D-01 + MO Center= -3.5D-02, -2.2D+00, -4.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.483541 5 Li s 127 0.481484 7 Li s - 10 -0.291830 1 Li s 98 -0.287750 6 Li s - 65 0.273063 5 Li s 123 0.272385 7 Li s - 33 -0.263798 2 H s 53 -0.264264 4 H s - 43 -0.205897 3 H s 8 0.190861 1 Li py + 69 0.479481 5 Li s 127 0.478555 7 Li s + 10 -0.285279 1 Li s 98 -0.282208 6 Li s + 65 0.271767 5 Li s 123 0.271438 7 Li s + 33 -0.264235 2 H s 53 -0.264560 4 H s + 43 -0.202069 3 H s 8 0.190560 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.203712D-01 - MO Center= -9.3D-02, -9.9D-01, -9.5D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.201447D-01 + MO Center= -7.1D-02, -1.0D+00, -7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.156222 3 H s 150 -1.159421 8 H s - 10 -0.857387 1 Li s 98 0.796385 6 Li s - 149 -0.433424 8 H s 42 0.431172 3 H s - 6 -0.361976 1 Li s 94 0.344965 6 Li s - 14 -0.279481 1 Li s 102 0.240166 6 Li s + 43 1.162618 3 H s 150 -1.166093 8 H s + 10 -0.848230 1 Li s 98 0.804047 6 Li s + 149 -0.432671 8 H s 42 0.430210 3 H s + 6 -0.355736 1 Li s 94 0.344019 6 Li s + 14 -0.274566 1 Li s 102 0.250746 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.183496D-01 - MO Center= 4.3D-03, 1.9D-01, 4.7D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.182762D-01 + MO Center= 4.3D-03, 1.9D-01, 7.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.241955 7 Li px 66 0.239832 5 Li px - 68 0.237866 5 Li pz 126 -0.235912 7 Li pz - 70 0.178532 5 Li px 128 -0.179019 7 Li px - 72 0.176015 5 Li pz 130 -0.175744 7 Li pz + 124 -0.240946 7 Li px 66 0.239332 5 Li px + 68 0.237244 5 Li pz 126 -0.235429 7 Li pz + 70 0.178540 5 Li px 128 -0.179342 7 Li px + 72 0.176544 5 Li pz 130 -0.175570 7 Li pz + 9 0.147867 1 Li pz 97 -0.148533 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.113851D-01 - MO Center= 7.5D-02, 7.1D-01, 7.6D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.111057D-01 + MO Center= 5.5D-02, 7.0D-01, 5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.879756 6 Li s 10 0.843986 1 Li s - 73 -0.693263 5 Li s 131 -0.691809 7 Li s - 14 0.660445 1 Li s 102 0.643003 6 Li s - 69 -0.493054 5 Li s 127 -0.491921 7 Li s - 33 -0.476935 2 H s 53 -0.476368 4 H s + 98 0.879982 6 Li s 10 0.858697 1 Li s + 73 -0.710337 5 Li s 131 -0.710142 7 Li s + 14 0.675282 1 Li s 102 0.664188 6 Li s + 69 -0.496648 5 Li s 127 -0.496666 7 Li s + 33 -0.483777 2 H s 53 -0.483876 4 H s - Vector 15 Occ=0.000000D+00 E=-7.511054D-02 - MO Center= 3.2D-02, 1.6D+00, 5.2D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.514420D-02 + MO Center= 3.7D-02, 1.6D+00, 4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.553695 2 H s 53 0.554864 4 H s - 98 -0.523722 6 Li s 10 -0.497734 1 Li s - 73 -0.432173 5 Li s 131 -0.428491 7 Li s - 14 0.387521 1 Li s 102 0.300039 6 Li s - 65 0.279888 5 Li s 123 0.278806 7 Li s + 33 0.558226 2 H s 53 0.558152 4 H s + 98 -0.520178 6 Li s 10 -0.503579 1 Li s + 73 -0.438666 5 Li s 131 -0.439298 7 Li s + 14 0.385539 1 Li s 102 0.319736 6 Li s + 65 0.276099 5 Li s 123 0.276349 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.966915D-02 - MO Center= -7.3D-03, -7.2D-01, -2.3D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.996995D-02 + MO Center= -1.4D-02, -7.2D-01, -1.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.924426 5 Li s 131 -0.926535 7 Li s - 33 0.337965 2 H s 53 -0.335723 4 H s - 69 -0.304260 5 Li s 127 0.304931 7 Li s - 65 -0.299263 5 Li s 75 -0.300090 5 Li py - 123 0.300574 7 Li s 133 0.299453 7 Li py + 73 0.967582 5 Li s 131 -0.966960 7 Li s + 33 0.335551 2 H s 53 -0.336098 4 H s + 69 -0.309590 5 Li s 127 0.309567 7 Li s + 75 -0.301251 5 Li py 133 0.300792 7 Li py + 65 -0.296272 5 Li s 123 0.296111 7 Li s - Vector 17 Occ=0.000000D+00 E=-6.010576D-02 - MO Center= 2.0D-02, 1.7D+00, 3.0D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-5.999095D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.568021 1 Li s 98 -1.574761 6 Li s - 14 0.821170 1 Li s 102 -0.801908 6 Li s - 150 0.548582 8 H s 43 -0.527037 3 H s - 99 0.349581 6 Li px 101 0.343810 6 Li pz - 11 0.340654 1 Li px 13 0.335151 1 Li pz + 10 1.594009 1 Li s 98 -1.599629 6 Li s + 14 0.563708 1 Li s 102 -0.563355 6 Li s + 150 0.528363 8 H s 43 -0.511773 3 H s + 99 0.351541 6 Li px 11 0.344817 1 Li px + 101 0.345901 6 Li pz 13 0.338999 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.062938D-02 - MO Center= 8.0D-03, -4.3D-01, 8.7D-03, r^2= 6.5D+01 + Vector 18 Occ=0.000000D+00 E=-5.050061D-02 + MO Center= 6.2D-04, -5.0D-01, -3.0D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.902851 5 Li s 131 1.900852 7 Li s - 102 -1.120182 6 Li s 14 -0.935789 1 Li s - 104 -0.517379 6 Li py 103 0.467118 6 Li px - 15 -0.461939 1 Li px 16 -0.459921 1 Li py - 17 -0.456813 1 Li pz 105 0.457409 6 Li pz + 73 2.021497 5 Li s 131 2.023013 7 Li s + 102 -1.195239 6 Li s 14 -1.098217 1 Li s + 104 -0.529332 6 Li py 16 -0.479320 1 Li py + 15 -0.470354 1 Li px 17 -0.465515 1 Li pz + 103 0.464052 6 Li px 105 0.454000 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.470343D-02 - MO Center= -5.5D-02, 2.7D-01, 3.0D-02, r^2= 4.8D+01 + Vector 19 Occ=0.000000D+00 E=-4.465950D-02 + MO Center= -3.6D-03, 4.8D-02, -1.3D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.922196 7 Li pz 132 0.914305 7 Li px - 76 -0.906405 5 Li pz 74 0.885048 5 Li px - 131 0.769970 7 Li s 127 0.661073 7 Li s - 69 -0.647204 5 Li s 15 -0.631457 1 Li px - 17 0.632004 1 Li pz 105 0.614256 6 Li pz + 76 -0.847111 5 Li pz 134 -0.840915 7 Li pz + 74 0.832860 5 Li px 132 0.833359 7 Li px + 17 0.687532 1 Li pz 105 0.673148 6 Li pz + 15 -0.669636 1 Li px 103 -0.658125 6 Li px + 69 -0.636348 5 Li s 127 0.634464 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.444950D-02 - MO Center= -2.0D-01, -3.8D+00, -3.0D-01, r^2= 5.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.430390D-02 + MO Center= -1.9D-01, -3.8D+00, -1.9D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.997534 1 Li s 73 -7.424797 5 Li s - 131 -7.387044 7 Li s 102 6.807460 6 Li s - 16 2.163026 1 Li py 104 1.897321 6 Li py - 74 1.053959 5 Li px 134 1.052495 7 Li pz - 75 1.040135 5 Li py 133 1.026336 7 Li py + 14 7.804574 1 Li s 73 -7.395323 5 Li s + 131 -7.404544 7 Li s 102 7.003345 6 Li s + 16 2.111280 1 Li py 104 1.944938 6 Li py + 134 1.055633 7 Li pz 75 1.037243 5 Li py + 74 1.031622 5 Li px 133 1.028633 7 Li py - Vector 21 Occ=0.000000D+00 E=-4.353809D-02 - MO Center= 6.4D-02, -3.3D+00, 4.8D-02, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-4.329299D-02 + MO Center= 2.3D-02, -3.3D+00, 4.7D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -10.104844 6 Li s 14 9.291570 1 Li s - 104 -2.385811 6 Li py 43 -2.312800 3 H s - 150 2.301758 8 H s 16 2.049863 1 Li py - 10 1.425295 1 Li s 98 -1.416734 6 Li s - 15 1.226859 1 Li px 17 1.219523 1 Li pz + 102 -9.753885 6 Li s 14 9.187047 1 Li s + 43 -2.354789 3 H s 150 2.348932 8 H s + 104 -2.336674 6 Li py 16 2.076694 1 Li py + 10 1.448284 1 Li s 98 -1.446169 6 Li s + 15 1.196515 1 Li px 17 1.190475 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.237531D-02 - MO Center= 1.8D-02, 1.6D+00, 2.6D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.226026D-02 + MO Center= 3.1D-02, 1.8D+00, 3.7D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.299462 5 Li s 131 -11.291832 7 Li s - 75 -2.472380 5 Li py 133 2.456525 7 Li py - 17 1.498958 1 Li pz 15 -1.478951 1 Li px - 105 1.482919 6 Li pz 103 -1.462210 6 Li px - 134 1.432222 7 Li pz 74 -1.399923 5 Li px + 73 11.335302 5 Li s 131 -11.324342 7 Li s + 75 -2.460832 5 Li py 133 2.444686 7 Li py + 134 1.478462 7 Li pz 17 1.466753 1 Li pz + 105 1.459785 6 Li pz 15 -1.449604 1 Li px + 74 -1.447990 5 Li px 103 -1.440229 6 Li px - Vector 23 Occ=0.000000D+00 E=-4.001359D-02 - MO Center= 1.2D-02, 2.0D+00, 1.7D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.977859D-02 + MO Center= 2.4D-02, 2.0D+00, 3.5D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.298067 1 Li s 73 -6.279041 5 Li s - 131 -6.263890 7 Li s 102 6.175790 6 Li s - 75 1.850019 5 Li py 133 1.836377 7 Li py - 134 1.206609 7 Li pz 74 1.185260 5 Li px - 76 -1.147801 5 Li pz 132 -1.138311 7 Li px + 14 6.429249 1 Li s 73 -6.415979 5 Li s + 131 -6.420032 7 Li s 102 6.349328 6 Li s + 75 1.870592 5 Li py 133 1.859777 7 Li py + 134 1.235815 7 Li pz 74 1.207875 5 Li px + 76 -1.160754 5 Li pz 132 -1.151504 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.896908D-02 - MO Center= 8.5D-03, 3.2D-01, 1.0D-02, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.876509D-02 + MO Center= 3.0D-03, 2.5D-01, 5.2D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.909798 7 Li px 74 0.903925 5 Li px - 76 0.896376 5 Li pz 134 -0.891566 7 Li pz - 105 -0.511404 6 Li pz 103 0.506052 6 Li px - 17 0.494522 1 Li pz 15 -0.487857 1 Li px + 132 -0.875958 7 Li px 74 0.866624 5 Li px + 76 0.861887 5 Li pz 134 -0.852914 7 Li pz + 105 -0.554439 6 Li pz 17 0.544192 1 Li pz + 103 0.544588 6 Li px 15 -0.537102 1 Li px + 66 -0.109302 5 Li px 124 0.108837 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.788897D-02 - MO Center= 1.5D-02, -7.4D-01, 1.3D-02, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.779871D-02 + MO Center= 8.3D-05, -6.9D-01, -2.1D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.623154 6 Li pz 103 -2.573490 6 Li px - 17 -2.558761 1 Li pz 15 2.522571 1 Li px - 132 -1.805903 7 Li px 74 1.783251 5 Li px - 76 1.776320 5 Li pz 134 -1.758366 7 Li pz - 101 0.770807 6 Li pz 13 -0.760417 1 Li pz + 105 2.583896 6 Li pz 17 -2.552250 1 Li pz + 103 -2.540173 6 Li px 15 2.513979 1 Li px + 74 1.775847 5 Li px 132 -1.783749 7 Li px + 76 1.756066 5 Li pz 134 -1.748017 7 Li pz + 101 0.782708 6 Li pz 13 -0.775627 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.532979D-02 - MO Center= 3.1D-02, -3.3D-01, 2.5D-02, r^2= 5.7D+01 + Vector 26 Occ=0.000000D+00 E=-3.515992D-02 + MO Center= 1.4D-02, -3.1D-01, 1.1D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.022521 6 Li s 14 17.894320 1 Li s - 103 4.248993 6 Li px 105 4.183449 6 Li pz - 15 4.160423 1 Li px 17 4.089921 1 Li pz - 16 -1.885378 1 Li py 104 1.590025 6 Li py - 74 -1.239261 5 Li px 132 -1.222289 7 Li px + 14 17.957940 1 Li s 102 -17.999303 6 Li s + 103 4.234499 6 Li px 15 4.160151 1 Li px + 105 4.173825 6 Li pz 17 4.085536 1 Li pz + 16 -1.952363 1 Li py 104 1.642303 6 Li py + 74 -1.241536 5 Li px 132 -1.238246 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.307398D-02 - MO Center= -5.3D-03, 1.6D+00, 4.0D-02, r^2= 6.8D+01 + Vector 27 Occ=0.000000D+00 E=-3.287083D-02 + MO Center= 2.0D-02, 1.6D+00, 2.1D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.510395 1 Li s 73 -8.045292 5 Li s - 131 -7.928292 7 Li s 102 7.417614 6 Li s - 75 2.236058 5 Li py 133 2.239006 7 Li py - 10 -1.027977 1 Li s 53 0.995647 4 H s - 33 0.990565 2 H s 98 -0.895502 6 Li s + 14 8.428738 1 Li s 73 -8.021607 5 Li s + 131 -8.039430 7 Li s 102 7.601008 6 Li s + 75 2.238517 5 Li py 133 2.235096 7 Li py + 10 -1.070229 1 Li s 33 1.027123 2 H s + 53 1.026178 4 H s 98 -0.959976 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.203155D-02 - MO Center= -1.5D-02, -1.4D+00, -2.5D-02, r^2= 3.9D+01 + Vector 28 Occ=0.000000D+00 E=-3.196066D-02 + MO Center= -1.6D-02, -1.4D+00, -2.5D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.823251 6 Li s 14 -9.336554 1 Li s - 150 5.037093 8 H s 43 -4.967529 3 H s - 104 3.567222 6 Li py 16 -3.137152 1 Li py - 10 2.382970 1 Li s 98 -2.228120 6 Li s - 131 -1.390084 7 Li s 73 -1.109519 5 Li s + 102 11.332089 6 Li s 14 -9.629113 1 Li s + 150 5.060929 8 H s 43 -5.004524 3 H s + 104 3.402542 6 Li py 16 -3.082656 1 Li py + 10 2.389437 1 Li s 98 -2.287756 6 Li s + 132 -0.970695 7 Li px 11 0.945954 1 Li px - Vector 29 Occ=0.000000D+00 E=-3.184126D-02 - MO Center= 4.7D-03, -2.2D-01, -2.7D-02, r^2= 7.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.173894D-02 + MO Center= -1.1D-02, -2.7D-01, -2.2D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.579133 5 Li s 131 -19.541500 7 Li s - 76 3.903006 5 Li pz 134 3.887439 7 Li pz - 74 -3.821622 5 Li px 132 -3.816958 7 Li px - 33 0.942379 2 H s 53 -0.934308 4 H s - 17 0.581129 1 Li pz 133 -0.565663 7 Li py + 73 20.162532 5 Li s 131 -20.122337 7 Li s + 76 3.947414 5 Li pz 134 3.927196 7 Li pz + 74 -3.862370 5 Li px 132 -3.871336 7 Li px + 33 0.921126 2 H s 53 -0.921578 4 H s + 17 0.663239 1 Li pz 105 0.663535 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.139614D-02 - MO Center= 4.0D-02, 3.0D-01, 3.9D-02, r^2= 5.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.145065D-02 + MO Center= 3.0D-02, 3.3D-01, 3.1D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -14.260183 5 Li s 131 -14.248960 7 Li s - 14 13.970780 1 Li s 102 13.619336 6 Li s - 75 2.795925 5 Li py 133 2.773193 7 Li py - 98 2.279269 6 Li s 10 2.143420 1 Li s - 134 2.023230 7 Li pz 74 1.981230 5 Li px + 73 -15.471951 5 Li s 131 -15.498497 7 Li s + 14 15.198987 1 Li s 102 14.892997 6 Li s + 75 2.990085 5 Li py 133 2.969398 7 Li py + 98 2.292430 6 Li s 10 2.197568 1 Li s + 134 2.131208 7 Li pz 16 2.098671 1 Li py - Vector 31 Occ=0.000000D+00 E=-2.738605D-02 - MO Center= 4.6D-02, 2.3D+00, 5.9D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.708744D-02 + MO Center= 4.1D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 74.999012 1 Li s 102 -74.776256 6 Li s - 15 8.851688 1 Li px 17 8.739133 1 Li pz - 103 8.653480 6 Li px 105 8.485841 6 Li pz - 104 -5.551949 6 Li py 16 5.011312 1 Li py - 74 3.236374 5 Li px 132 3.228611 7 Li px + 14 75.943817 1 Li s 102 -75.872443 6 Li s + 15 8.946869 1 Li px 17 8.829020 1 Li pz + 103 8.754158 6 Li px 105 8.585372 6 Li pz + 104 -5.646916 6 Li py 16 5.017159 1 Li py + 74 3.233760 5 Li px 132 3.235592 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.356703D-02 - MO Center= -4.5D-02, -2.3D+00, -5.9D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.377829D-02 + MO Center= -4.3D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.040734 6 Li s 73 -36.783875 5 Li s - 131 -36.661416 7 Li s 14 36.346076 1 Li s - 104 7.028009 6 Li py 16 6.779492 1 Li py - 75 5.654324 5 Li py 133 5.599874 7 Li py - 134 3.425910 7 Li pz 15 3.359115 1 Li px + 102 38.509441 6 Li s 14 37.410764 1 Li s + 73 -37.475363 5 Li s 131 -37.462656 7 Li s + 104 7.184655 6 Li py 16 6.913945 1 Li py + 75 5.749763 5 Li py 133 5.712728 7 Li py + 134 3.531770 7 Li pz 15 3.497307 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.192381D-02 - MO Center= -6.6D-02, -1.9D+00, -7.4D-02, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.190428D-02 + MO Center= -5.1D-02, -1.9D+00, -6.0D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.125514 5 Li s 131 -26.118938 7 Li s - 75 -6.115359 5 Li py 133 6.101207 7 Li py - 17 4.348963 1 Li pz 15 -4.277530 1 Li px - 105 4.243427 6 Li pz 103 -4.174977 6 Li px - 69 2.767597 5 Li s 127 -2.767699 7 Li s + 73 28.034182 5 Li s 131 -28.052442 7 Li s + 75 -6.344939 5 Li py 133 6.332572 7 Li py + 17 4.451354 1 Li pz 15 -4.375426 1 Li px + 105 4.382946 6 Li pz 103 -4.311620 6 Li px + 69 2.791995 5 Li s 127 -2.792219 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.715038D-02 - MO Center= 8.7D-03, -3.8D-01, 6.5D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.685455D-02 + MO Center= 1.3D-03, -3.8D-01, -3.7D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.139283 6 Li pz 103 -5.037691 6 Li px - 17 -4.946000 1 Li pz 15 4.892063 1 Li px - 132 -3.772801 7 Li px 76 3.708063 5 Li pz - 74 3.627441 5 Li px 134 -3.566184 7 Li pz - 13 0.994054 1 Li pz 101 -0.998545 6 Li pz + 105 5.135003 6 Li pz 17 -5.026776 1 Li pz + 103 -5.049276 6 Li px 15 4.951426 1 Li px + 132 -3.732924 7 Li px 74 3.662032 5 Li px + 76 3.672494 5 Li pz 134 -3.602678 7 Li pz + 101 -1.000854 6 Li pz 13 0.993489 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.480243D-02 - MO Center= -1.2D-02, -1.0D+00, -1.7D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.454599D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.369494 1 Li s 102 -20.965089 6 Li s - 103 5.641370 6 Li px 105 5.566813 6 Li pz - 15 5.473100 1 Li px 17 5.373654 1 Li pz - 16 -5.281639 1 Li py 104 4.961034 6 Li py - 132 -2.324467 7 Li px 74 -2.284357 5 Li px + 14 22.353612 1 Li s 102 -22.140870 6 Li s + 103 5.785196 6 Li px 105 5.715217 6 Li pz + 15 5.610090 1 Li px 17 5.497721 1 Li pz + 16 -5.323799 1 Li py 104 4.931875 6 Li py + 132 -2.310863 7 Li px 74 -2.284192 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.310049D-02 - MO Center= 2.7D-02, 1.1D+00, 3.0D-02, r^2= 7.5D+01 + Vector 36 Occ=0.000000D+00 E=-1.356108D-02 + MO Center= 1.9D-02, 9.8D-01, 2.3D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.486156 5 Li s 131 -46.408803 7 Li s - 134 7.554253 7 Li pz 74 -7.419764 5 Li px - 76 7.317341 5 Li pz 132 -7.214200 7 Li px - 75 -4.915917 5 Li py 133 4.829862 7 Li py - 17 2.429095 1 Li pz 69 2.425213 5 Li s + 73 44.787271 5 Li s 131 -44.806288 7 Li s + 134 7.431302 7 Li pz 74 -7.290588 5 Li px + 76 7.217987 5 Li pz 132 -7.123802 7 Li px + 75 -4.591295 5 Li py 133 4.519983 7 Li py + 69 2.306874 5 Li s 127 -2.310131 7 Li s - Vector 37 Occ=0.000000D+00 E=-1.165196D-02 - MO Center= 1.9D-02, 1.5D+00, 4.2D-02, r^2= 4.3D+01 + Vector 37 Occ=0.000000D+00 E=-1.149761D-02 + MO Center= 2.9D-02, 1.6D+00, 3.7D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 16.574953 5 Li s 131 -16.376528 7 Li s - 69 -7.373294 5 Li s 127 7.396463 7 Li s - 75 -3.969693 5 Li py 133 3.926846 7 Li py - 33 -3.891786 2 H s 53 3.852898 4 H s - 71 2.597279 5 Li py 129 -2.590626 7 Li py + 73 16.969813 5 Li s 131 -16.826751 7 Li s + 69 -7.387800 5 Li s 127 7.392137 7 Li s + 75 -4.011453 5 Li py 33 -3.957049 2 H s + 133 3.972895 7 Li py 53 3.942717 4 H s + 71 2.600529 5 Li py 129 -2.587096 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.045925D-02 - MO Center= -6.3D-02, -2.0D+00, -7.9D-02, r^2= 5.9D+01 + Vector 38 Occ=0.000000D+00 E=-1.062877D-02 + MO Center= -5.1D-02, -1.9D+00, -6.5D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.617405 1 Li s 131 -28.924473 7 Li s - 73 -28.617131 5 Li s 102 27.927518 6 Li s - 104 5.639257 6 Li py 16 5.470693 1 Li py - 133 4.119270 7 Li py 75 4.096450 5 Li py - 53 4.071041 4 H s 33 4.038597 2 H s + 14 29.240028 1 Li s 73 -28.593030 5 Li s + 131 -28.598484 7 Li s 102 27.959884 6 Li s + 104 5.619836 6 Li py 16 5.428417 1 Li py + 33 4.161797 2 H s 53 4.177663 4 H s + 75 4.096099 5 Li py 133 4.075514 7 Li py - Vector 39 Occ=0.000000D+00 E=-8.750143D-03 - MO Center= 6.3D-02, 2.7D+00, 7.0D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.616029D-03 + MO Center= 5.4D-02, 2.7D+00, 7.1D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.274625 1 Li s 73 -21.925171 5 Li s - 131 -21.898880 7 Li s 102 20.776576 6 Li s - 69 5.145852 5 Li s 127 5.126247 7 Li s - 98 -4.215778 6 Li s 75 4.095276 5 Li py - 133 4.058270 7 Li py 10 -3.930321 1 Li s + 14 21.169116 1 Li s 73 -20.344540 5 Li s + 131 -20.368956 7 Li s 102 19.766026 6 Li s + 69 5.199210 5 Li s 127 5.204008 7 Li s + 98 -4.088317 6 Li s 10 -3.955101 1 Li s + 75 3.855102 5 Li py 133 3.828538 7 Li py - Vector 40 Occ=0.000000D+00 E= 1.404570D-04 - MO Center= 2.8D-02, -7.2D-01, 2.3D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 4.400192D-04 + MO Center= 6.6D-03, -7.2D-01, 3.0D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.661086 1 Li s 102 -101.962404 6 Li s - 15 12.734375 1 Li px 17 12.569089 1 Li pz - 103 12.460812 6 Li px 105 12.218456 6 Li pz - 10 10.102923 1 Li s 98 -9.433100 6 Li s - 104 -8.241264 6 Li py 16 7.239042 1 Li py + 14 103.159553 1 Li s 102 -103.368139 6 Li s + 15 12.853934 1 Li px 17 12.686423 1 Li pz + 103 12.582404 6 Li px 105 12.340676 6 Li pz + 10 10.217754 1 Li s 98 -9.872720 6 Li s + 104 -8.325614 6 Li py 16 7.303153 1 Li py - Vector 41 Occ=0.000000D+00 E= 2.923630D-03 - MO Center= -7.0D-02, -1.7D+00, -7.7D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.077710D-03 + MO Center= -5.2D-02, -1.8D+00, -6.0D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 18.362499 6 Li s 73 -13.990629 5 Li s - 131 -14.015475 7 Li s 14 9.868267 1 Li s - 98 7.095145 6 Li s 69 -6.567385 5 Li s - 127 -6.561834 7 Li s 10 6.175051 1 Li s - 100 3.540672 6 Li py 12 3.373209 1 Li py + 102 15.924213 6 Li s 73 -13.715155 5 Li s + 131 -13.714925 7 Li s 14 11.733537 1 Li s + 98 6.776601 6 Li s 69 -6.497265 5 Li s + 127 -6.494797 7 Li s 10 6.290061 1 Li s + 100 3.484794 6 Li py 12 3.371879 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.119304D-02 - MO Center= 2.8D-03, 1.0D-01, 3.7D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.132226D-02 + MO Center= 2.8D-03, 9.7D-02, 3.4D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.927300 7 Li px 72 0.912185 5 Li pz - 70 0.897098 5 Li px 130 -0.881904 7 Li pz - 132 0.706825 7 Li px 74 -0.694976 5 Li px - 76 -0.697331 5 Li pz 134 0.684222 7 Li pz - 13 0.660712 1 Li pz 101 -0.659390 6 Li pz + 128 -0.918253 7 Li px 70 0.899341 5 Li px + 72 0.903697 5 Li pz 130 -0.884488 7 Li pz + 132 0.706431 7 Li px 74 -0.693726 5 Li px + 76 -0.694805 5 Li pz 134 0.682664 7 Li pz + 13 0.664669 1 Li pz 101 -0.665006 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.292344D-02 - MO Center= 1.8D-02, 1.3D+00, 2.9D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.298734D-02 + MO Center= 2.2D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.208986 5 Li s 131 -22.172849 7 Li s - 127 4.262955 7 Li s 69 -4.240950 5 Li s - 76 3.938790 5 Li pz 134 3.952406 7 Li pz - 74 -3.897518 5 Li px 132 -3.884250 7 Li px - 33 -3.179326 2 H s 53 3.173404 4 H s + 73 21.750325 5 Li s 131 -21.741662 7 Li s + 69 -4.342999 5 Li s 127 4.345616 7 Li s + 76 3.880477 5 Li pz 134 3.894694 7 Li pz + 74 -3.844358 5 Li px 132 -3.832323 7 Li px + 33 -3.247272 2 H s 53 3.247894 4 H s - Vector 44 Occ=0.000000D+00 E= 2.392730D-02 - MO Center= -3.0D-02, -9.1D-01, -3.4D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.396904D-02 + MO Center= -1.5D-02, -9.2D-01, -1.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.357597 1 Li s 102 -55.052144 6 Li s - 10 15.215852 1 Li s 98 -15.173764 6 Li s - 15 5.887296 1 Li px 17 5.816732 1 Li pz - 103 5.726907 6 Li px 105 5.615571 6 Li pz - 11 5.013242 1 Li px 13 4.945535 1 Li pz + 14 55.461008 1 Li s 102 -55.393659 6 Li s + 10 15.367374 1 Li s 98 -15.371426 6 Li s + 15 5.879161 1 Li px 17 5.809640 1 Li pz + 103 5.732593 6 Li px 105 5.623138 6 Li pz + 11 5.040300 1 Li px 13 4.973271 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.651674D-02 - MO Center= 2.5D-02, 3.1D-01, 2.5D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.640197D-02 + MO Center= 6.7D-03, 3.2D-01, 7.6D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.123372 6 Li s 73 -24.017794 5 Li s - 131 -24.066036 7 Li s 14 23.663111 1 Li s - 69 -9.745345 5 Li s 127 -9.733425 7 Li s - 98 5.951485 6 Li s 10 5.701593 1 Li s - 104 4.350733 6 Li py 16 4.106223 1 Li py + 102 24.104205 6 Li s 14 23.834215 1 Li s + 73 -23.610734 5 Li s 131 -23.615503 7 Li s + 69 -9.666739 5 Li s 127 -9.661702 7 Li s + 98 5.800902 6 Li s 10 5.753418 1 Li s + 104 4.232315 6 Li py 16 4.085674 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.806438D-02 - MO Center= -1.7D-03, 3.8D-01, 2.1D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.804768D-02 + MO Center= 8.8D-03, 3.8D-01, 7.2D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.615881 5 Li s 127 4.598496 7 Li s - 102 -3.639313 6 Li s 14 -3.160801 1 Li s - 43 2.745486 3 H s 73 2.651323 5 Li s - 150 2.639257 8 H s 98 -2.587572 6 Li s - 131 2.463661 7 Li s 71 -2.449472 5 Li py + 69 4.600400 5 Li s 127 4.601166 7 Li s + 102 -3.473225 6 Li s 14 -3.282927 1 Li s + 43 2.739072 3 H s 150 2.658784 8 H s + 98 -2.555009 6 Li s 131 2.556533 7 Li s + 73 2.517293 5 Li s 71 -2.449929 5 Li py - Vector 47 Occ=0.000000D+00 E= 3.977262D-02 - MO Center= 1.7D-02, 3.5D-01, 5.0D-04, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.960871D-02 + MO Center= 5.1D-03, 3.4D-01, 1.1D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.919088 5 Li s 131 -27.896480 7 Li s - 33 -5.097262 2 H s 53 5.099450 4 H s - 75 -4.058730 5 Li py 133 4.019628 7 Li py - 69 3.832397 5 Li s 127 -3.836611 7 Li s - 134 3.171540 7 Li pz 74 -3.103121 5 Li px + 73 27.723684 5 Li s 131 -27.718149 7 Li s + 33 -5.214504 2 H s 53 5.213656 4 H s + 75 -4.035042 5 Li py 133 4.004287 7 Li py + 69 3.596633 5 Li s 127 -3.586113 7 Li s + 134 3.161881 7 Li pz 74 -3.093690 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.105123D-02 - MO Center= 2.6D-02, 5.7D-01, 2.6D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.106256D-02 + MO Center= 2.0D-02, 5.4D-01, 2.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.680419 6 Li s 69 -8.506457 5 Li s - 127 -8.510661 7 Li s 14 7.740609 1 Li s - 131 -7.051244 7 Li s 73 -6.948142 5 Li s - 43 3.884034 3 H s 150 3.892210 8 H s - 104 1.981460 6 Li py 53 1.839773 4 H s + 102 8.805061 6 Li s 69 -8.540759 5 Li s + 127 -8.542430 7 Li s 14 8.257835 1 Li s + 73 -7.301972 5 Li s 131 -7.317600 7 Li s + 43 3.847003 3 H s 150 3.846154 8 H s + 104 2.017499 6 Li py 33 1.928480 2 H s - Vector 49 Occ=0.000000D+00 E= 4.977803D-02 - MO Center= -2.2D-02, -1.3D-01, -2.2D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 5.003221D-02 + MO Center= -1.8D-02, -1.2D-01, -1.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 16.160616 1 Li s 98 -16.202202 6 Li s - 14 -16.088704 1 Li s 102 15.242228 6 Li s - 43 -4.671025 3 H s 150 4.604004 8 H s - 100 -4.181739 6 Li py 12 3.918647 1 Li py - 16 -3.201919 1 Li py 104 3.112575 6 Li py + 10 16.668753 1 Li s 14 -16.644010 1 Li s + 98 -16.632874 6 Li s 102 16.080326 6 Li s + 43 -4.582975 3 H s 150 4.528488 8 H s + 100 -4.186141 6 Li py 12 3.943867 1 Li py + 16 -3.189808 1 Li py 104 3.166179 6 Li py - Vector 50 Occ=0.000000D+00 E= 5.998678D-02 - MO Center= -1.5D-01, -4.8D-01, -1.4D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.017286D-02 + MO Center= -8.9D-02, -4.7D-01, -9.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.560914 1 Li pz 15 -2.519718 1 Li px - 13 -2.433327 1 Li pz 11 2.389680 1 Li px - 105 -2.349272 6 Li pz 103 2.315568 6 Li px - 101 2.139685 6 Li pz 99 -2.112899 6 Li px - 74 -1.831371 5 Li px 134 1.802847 7 Li pz + 17 2.535585 1 Li pz 15 -2.501776 1 Li px + 105 -2.412729 6 Li pz 13 -2.382667 1 Li pz + 103 2.368774 6 Li px 11 2.348051 1 Li px + 101 2.212539 6 Li pz 99 -2.173941 6 Li px + 74 -1.820588 5 Li px 134 1.791055 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.205432D-02 - MO Center= 1.0D-01, -1.8D+00, 8.8D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.201606D-02 + MO Center= 4.7D-02, -1.8D+00, 3.7D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.783639 5 Li s 131 -12.773100 7 Li s - 69 -7.866608 5 Li s 127 7.856885 7 Li s - 33 4.244112 2 H s 53 -4.244113 4 H s - 101 -2.545688 6 Li pz 99 2.490021 6 Li px - 75 -2.390540 5 Li py 133 2.379420 7 Li py + 73 12.364969 5 Li s 131 -12.356376 7 Li s + 69 -7.764674 5 Li s 127 7.761272 7 Li s + 33 4.327320 2 H s 53 -4.328321 4 H s + 101 -2.496446 6 Li pz 99 2.462266 6 Li px + 75 -2.355431 5 Li py 133 2.345812 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.234041D-02 - MO Center= 1.9D-03, -1.3D+00, -8.8D-03, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.247208D-02 + MO Center= -8.4D-03, -1.3D+00, -1.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.823154 6 Li s 14 31.869782 1 Li s - 98 15.559427 6 Li s 10 -15.099226 1 Li s - 150 5.141618 8 H s 43 -4.995403 3 H s - 103 4.312560 6 Li px 15 4.254691 1 Li px - 105 4.234377 6 Li pz 17 4.174774 1 Li pz + 102 -33.074789 6 Li s 14 32.349708 1 Li s + 98 15.351624 6 Li s 10 -15.036463 1 Li s + 150 5.167858 8 H s 43 -5.070206 3 H s + 103 4.356514 6 Li px 15 4.312338 1 Li px + 105 4.284183 6 Li pz 17 4.253239 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.861270D-02 - MO Center= -2.4D-02, -1.2D+00, -2.9D-02, r^2= 2.1D+01 + Vector 53 Occ=0.000000D+00 E= 6.865823D-02 + MO Center= -2.3D-02, -1.1D+00, -2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.518321 6 Li s 73 -10.743403 5 Li s - 131 -10.723648 7 Li s 14 10.261586 1 Li s - 69 8.522906 5 Li s 127 8.517787 7 Li s - 33 -7.546804 2 H s 53 -7.547010 4 H s - 98 -4.570131 6 Li s 10 -4.230673 1 Li s + 102 10.244818 6 Li s 73 -9.831777 5 Li s + 131 -9.814274 7 Li s 14 9.708486 1 Li s + 69 7.879582 5 Li s 127 7.877432 7 Li s + 33 -7.806317 2 H s 53 -7.809742 4 H s + 98 -3.839173 6 Li s 10 -3.727542 1 Li s - Vector 54 Occ=0.000000D+00 E= 7.024956D-02 - MO Center= -1.4D-02, -5.2D-01, -1.4D-02, r^2= 3.1D+01 + Vector 54 Occ=0.000000D+00 E= 7.014948D-02 + MO Center= -9.6D-03, -5.1D-01, -1.0D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.394444 1 Li s 73 -21.282019 5 Li s - 131 -21.326682 7 Li s 102 19.355358 6 Li s - 10 -17.380560 1 Li s 69 17.031505 5 Li s - 127 17.029719 7 Li s 98 -16.777571 6 Li s - 150 -6.564623 8 H s 43 -6.514368 3 H s + 14 22.871990 1 Li s 73 -21.319110 5 Li s + 131 -21.342168 7 Li s 102 19.932479 6 Li s + 10 -17.507844 1 Li s 69 17.387338 5 Li s + 127 17.389196 7 Li s 98 -17.097740 6 Li s + 43 -6.577767 3 H s 150 -6.567354 8 H s - Vector 55 Occ=0.000000D+00 E= 7.237658D-02 - MO Center= -4.5D-03, 3.4D-01, -4.6D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.238143D-02 + MO Center= -3.3D-03, 3.6D-01, -1.5D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -27.828814 6 Li s 14 26.283430 1 Li s - 43 7.310029 3 H s 150 -6.560806 8 H s - 103 4.406279 6 Li px 105 4.333716 6 Li pz - 15 4.276475 1 Li px 17 4.210708 1 Li pz - 98 3.960656 6 Li s 10 -2.040721 1 Li s + 102 -28.271033 6 Li s 14 27.007933 1 Li s + 43 7.227652 3 H s 150 -6.671643 8 H s + 103 4.452613 6 Li px 105 4.382275 6 Li pz + 15 4.350021 1 Li px 17 4.280857 1 Li pz + 98 3.680754 6 Li s 10 -2.231851 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.360756D-02 - MO Center= -5.4D-03, -4.4D-01, -9.9D-03, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.338660D-02 + MO Center= -7.9D-03, -4.3D-01, -1.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.188736 5 Li s 131 -17.176955 7 Li s - 134 2.986391 7 Li pz 74 -2.936405 5 Li px - 76 2.937036 5 Li pz 132 -2.893158 7 Li px - 53 -1.534098 4 H s 33 1.522561 2 H s - 97 -1.436511 6 Li pz 9 -1.423769 1 Li pz + 73 16.481827 5 Li s 131 -16.459609 7 Li s + 134 2.883676 7 Li pz 74 -2.834860 5 Li px + 76 2.847064 5 Li pz 132 -2.801993 7 Li px + 53 -1.737906 4 H s 33 1.723127 2 H s + 9 -1.440542 1 Li pz 97 -1.442459 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.522519D-02 - MO Center= 7.5D-03, 8.7D-01, 1.4D-02, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 8.562578D-02 + MO Center= 1.0D-02, 8.7D-01, 1.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 15.098821 5 Li s 131 -15.078798 7 Li s - 69 -7.540948 5 Li s 127 7.546258 7 Li s - 33 -5.756598 2 H s 53 5.743703 4 H s - 71 2.762977 5 Li py 129 -2.748333 7 Li py - 75 -2.426563 5 Li py 133 2.402050 7 Li py + 73 14.785644 5 Li s 131 -14.772526 7 Li s + 69 -7.566048 5 Li s 127 7.577271 7 Li s + 33 -5.716672 2 H s 53 5.712601 4 H s + 71 2.757716 5 Li py 129 -2.744949 7 Li py + 75 -2.387794 5 Li py 133 2.364765 7 Li py - Vector 58 Occ=0.000000D+00 E= 9.983853D-02 - MO Center= 9.8D-03, -3.2D-01, 5.4D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.989994D-02 + MO Center= 6.1D-03, -3.2D-01, 3.1D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.604234 1 Li s 102 11.171430 6 Li s - 73 -10.992505 5 Li s 131 -11.015812 7 Li s - 69 -10.205831 5 Li s 127 -10.185935 7 Li s - 33 5.387412 2 H s 53 5.397728 4 H s - 43 4.360391 3 H s 150 4.227948 8 H s + 14 11.284161 1 Li s 102 10.889993 6 Li s + 73 -10.703200 5 Li s 131 -10.705480 7 Li s + 69 -10.057215 5 Li s 127 -10.048058 7 Li s + 33 5.473211 2 H s 53 5.476940 4 H s + 43 4.289446 3 H s 150 4.175276 8 H s - Vector 59 Occ=0.000000D+00 E= 1.100037D-01 - MO Center= -1.6D-02, -4.7D-01, -1.9D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.106757D-01 + MO Center= -1.5D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.382889 6 Li s 14 47.011332 1 Li s - 10 11.598633 1 Li s 98 -11.508808 6 Li s - 15 5.378534 1 Li px 17 5.313346 1 Li pz - 103 5.282461 6 Li px 105 5.176414 6 Li pz - 104 -4.281716 6 Li py 11 3.966309 1 Li px + 14 47.627396 1 Li s 102 -47.835134 6 Li s + 10 11.819738 1 Li s 98 -11.772890 6 Li s + 15 5.427570 1 Li px 17 5.360790 1 Li pz + 103 5.311013 6 Li px 105 5.204933 6 Li pz + 104 -4.303044 6 Li py 11 4.026150 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.236021D-01 - MO Center= 8.0D-04, -8.1D-02, -7.4D-04, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.233045D-01 + MO Center= -3.3D-04, -8.3D-02, -5.4D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.510250 6 Li s 69 4.180514 5 Li s - 127 4.170916 7 Li s 73 3.958721 5 Li s - 131 3.964070 7 Li s 98 -3.812094 6 Li s - 14 -3.634047 1 Li s 10 -3.601373 1 Li s - 96 2.215337 6 Li py 65 -2.188497 5 Li s + 102 -4.267978 6 Li s 69 4.099412 5 Li s + 127 4.099545 7 Li s 73 3.928876 5 Li s + 131 3.928262 7 Li s 14 -3.809983 1 Li s + 98 -3.702732 6 Li s 10 -3.593809 1 Li s + 96 2.209874 6 Li py 65 -2.182114 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.636735D-01 - MO Center= -3.6D-03, -5.0D-01, -5.7D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.639667D-01 + MO Center= -5.7D-03, -5.1D-01, -8.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.759291 6 Li s 73 -8.053346 5 Li s - 131 -8.051393 7 Li s 14 7.859106 1 Li s - 69 -5.417544 5 Li s 127 -5.414822 7 Li s - 98 4.404618 6 Li s 10 4.146545 1 Li s - 100 2.419936 6 Li py 12 2.299947 1 Li py + 102 8.726482 6 Li s 14 8.321875 1 Li s + 73 -8.255664 5 Li s 131 -8.259444 7 Li s + 69 -5.419975 5 Li s 127 -5.418003 7 Li s + 98 4.248042 6 Li s 10 4.105700 1 Li s + 100 2.410585 6 Li py 12 2.306742 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.706626D-01 - MO Center= 6.5D-03, 4.2D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.705273D-01 + MO Center= 7.6D-03, 4.2D-01, 9.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.803011 5 Li dxy 145 -0.795108 7 Li dyz - 142 -0.773680 7 Li dxy 87 0.755569 5 Li dyz - 88 0.435736 5 Li dzz 141 -0.432583 7 Li dxx - 83 -0.400069 5 Li dxx 146 0.396576 7 Li dzz - 116 0.294270 6 Li dyz 113 -0.288849 6 Li dxy + 84 0.801661 5 Li dxy 145 -0.793255 7 Li dyz + 142 -0.772431 7 Li dxy 87 0.755096 5 Li dyz + 88 0.437855 5 Li dzz 141 -0.434356 7 Li dxx + 83 -0.402332 5 Li dxx 146 0.398789 7 Li dzz + 116 0.291883 6 Li dyz 113 -0.286234 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.850365D-01 - MO Center= -2.2D-02, -7.2D-01, -2.6D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.854700D-01 + MO Center= -2.0D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.834908 1 Li s 102 -3.831270 6 Li s - 98 2.660755 6 Li s 10 -2.483237 1 Li s - 42 2.245900 3 H s 149 -2.231648 8 H s - 150 -1.751103 8 H s 43 1.720084 3 H s - 27 -0.820588 1 Li dyy 115 0.807616 6 Li dyy + 14 4.053613 1 Li s 102 -4.071436 6 Li s + 98 2.673720 6 Li s 10 -2.541429 1 Li s + 42 2.251626 3 H s 149 -2.237628 8 H s + 150 -1.729873 8 H s 43 1.709698 3 H s + 27 -0.823933 1 Li dyy 115 0.811372 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.953774D-01 - MO Center= -2.8D-02, -3.0D-01, -2.9D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.952660D-01 + MO Center= -9.9D-03, -3.0D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.638971 6 Li pz 95 0.630523 6 Li px - 28 -0.583438 1 Li dyz 25 0.570645 1 Li dxy - 9 0.566873 1 Li pz 7 -0.556137 1 Li px - 88 -0.545424 5 Li dzz 141 0.547801 7 Li dxx - 116 0.537846 6 Li dyz 113 -0.532905 6 Li dxy + 97 0.622696 6 Li pz 95 -0.613136 6 Li px + 9 -0.605841 1 Li pz 7 0.596093 1 Li px + 28 0.578657 1 Li dyz 25 -0.565991 1 Li dxy + 116 -0.541870 6 Li dyz 113 0.536897 6 Li dxy + 83 -0.527023 5 Li dxx 88 0.526806 5 Li dzz - Vector 65 Occ=0.000000D+00 E= 1.959139D-01 - MO Center= 2.4D-02, 3.2D-01, 2.6D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.960737D-01 + MO Center= 7.9D-03, 3.2D-01, 9.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.497786 5 Li s 131 3.492966 7 Li s - 33 3.415809 2 H s 53 -3.410601 4 H s - 127 -1.077180 7 Li s 69 1.071464 5 Li s - 32 0.938368 2 H s 52 -0.937611 4 H s - 65 0.908989 5 Li s 123 -0.909644 7 Li s + 33 3.551198 2 H s 53 -3.553253 4 H s + 73 -3.563200 5 Li s 131 3.564178 7 Li s + 69 1.114150 5 Li s 127 -1.114204 7 Li s + 32 0.955795 2 H s 52 -0.956131 4 H s + 65 0.930965 5 Li s 123 -0.930366 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.241178D-01 - MO Center= -8.7D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.235639D-01 + MO Center= -8.5D-03, -5.2D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.240945 5 Li s 131 -7.238096 7 Li s - 33 -5.343145 2 H s 53 5.347543 4 H s - 69 -1.982232 5 Li s 127 1.990739 7 Li s - 32 -1.959356 2 H s 52 1.968147 4 H s - 65 -1.699552 5 Li s 123 1.697592 7 Li s + 73 7.314755 5 Li s 131 -7.319046 7 Li s + 33 -5.490009 2 H s 53 5.503697 4 H s + 127 2.027946 7 Li s 52 2.012164 4 H s + 69 -2.019426 5 Li s 32 -1.996992 2 H s + 65 -1.738287 5 Li s 123 1.735327 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.274781D-01 - MO Center= 1.4D-02, -4.1D-01, 1.1D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.289973D-01 + MO Center= 9.3D-03, -4.1D-01, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.838370 6 Li s 10 6.720424 1 Li s - 32 -5.649313 2 H s 52 -5.646495 4 H s - 69 -5.188631 5 Li s 127 -5.186739 7 Li s - 33 -3.317348 2 H s 53 -3.305251 4 H s - 125 -2.286484 7 Li py 67 -2.270432 5 Li py + 98 6.938224 6 Li s 10 6.891950 1 Li s + 32 -5.751333 2 H s 52 -5.747901 4 H s + 69 -5.282078 5 Li s 127 -5.275082 7 Li s + 33 -3.454374 2 H s 53 -3.445513 4 H s + 125 -2.342042 7 Li py 67 -2.324287 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.502431D-01 - MO Center= -5.0D-02, -2.5D-01, -5.0D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.499821D-01 + MO Center= -4.3D-02, -2.5D-01, -4.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.545475 1 Li s 73 -7.414647 5 Li s - 131 -7.408739 7 Li s 102 6.501124 6 Li s - 65 2.267022 5 Li s 123 2.262974 7 Li s - 69 -2.238763 5 Li s 127 -2.244189 7 Li s - 8 -1.904437 1 Li py 33 1.883054 2 H s + 14 8.336847 1 Li s 73 -7.298135 5 Li s + 131 -7.295322 7 Li s 102 6.502626 6 Li s + 69 -2.413501 5 Li s 127 -2.411715 7 Li s + 65 2.192376 5 Li s 123 2.191898 7 Li s + 33 1.928211 2 H s 53 1.928505 4 H s - Vector 69 Occ=0.000000D+00 E= 2.522478D-01 - MO Center= 2.8D-02, -9.0D-01, 2.4D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.518634D-01 + MO Center= 2.2D-02, -9.0D-01, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.180167 6 Li s 14 29.438592 1 Li s - 94 7.268407 6 Li s 6 -7.101009 1 Li s - 95 -5.683349 6 Li px 7 -5.632824 1 Li px - 97 -5.583540 6 Li pz 9 -5.550199 1 Li pz - 15 3.232175 1 Li px 17 3.191523 1 Li pz + 102 -30.538370 6 Li s 14 29.989231 1 Li s + 94 7.450534 6 Li s 6 -7.320441 1 Li s + 7 -5.743867 1 Li px 95 -5.767160 6 Li px + 9 -5.659665 1 Li pz 97 -5.665173 6 Li pz + 15 3.277160 1 Li px 17 3.235762 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.574638D-01 - MO Center= -1.8D-03, 2.6D-01, -1.0D-03, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.571569D-01 + MO Center= -5.6D-04, 2.7D-01, 4.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.025124 5 Li s 127 7.020207 7 Li s - 14 3.412444 1 Li s 73 -3.349679 5 Li s - 131 -3.345340 7 Li s 65 3.116780 5 Li s - 123 3.113857 7 Li s 10 -3.052681 1 Li s - 98 -2.855288 6 Li s 43 -2.726432 3 H s + 69 6.897657 5 Li s 127 6.898571 7 Li s + 73 -3.314539 5 Li s 131 -3.311326 7 Li s + 14 3.177405 1 Li s 65 3.182965 5 Li s + 123 3.181900 7 Li s 10 -2.885274 1 Li s + 102 2.801674 6 Li s 98 -2.747622 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.669995D-01 - MO Center= -1.2D-02, -6.3D-01, -1.4D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.679801D-01 + MO Center= -1.4D-02, -6.4D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.033510 6 Li dxx 117 -1.034118 6 Li dzz - 24 1.004169 1 Li dxx 29 -1.002460 1 Li dzz - 128 0.545894 7 Li px 72 -0.540034 5 Li pz - 83 0.378486 5 Li dxx 146 -0.377815 7 Li dzz - 28 0.358812 1 Li dyz 25 -0.341866 1 Li dxy + 112 1.040018 6 Li dxx 117 -1.041310 6 Li dzz + 24 1.017380 1 Li dxx 29 -1.015318 1 Li dzz + 128 0.524281 7 Li px 72 -0.518569 5 Li pz + 83 0.371989 5 Li dxx 146 -0.371570 7 Li dzz + 28 0.364785 1 Li dyz 70 -0.359820 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.710362D-01 + Vector 72 Occ=0.000000D+00 E= 2.707880D-01 MO Center= 1.8D-02, 8.1D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.837226 5 Li s 131 -5.818991 7 Li s - 69 4.341222 5 Li s 127 -4.343254 7 Li s - 33 -2.434341 2 H s 53 2.437591 4 H s - 130 1.795620 7 Li pz 70 -1.766997 5 Li px - 72 1.737449 5 Li pz 128 -1.709779 7 Li px + 73 5.807373 5 Li s 131 -5.807725 7 Li s + 69 4.247171 5 Li s 127 -4.246548 7 Li s + 33 -2.511314 2 H s 53 2.511601 4 H s + 130 1.773690 7 Li pz 70 -1.745036 5 Li px + 72 1.723448 5 Li pz 128 -1.696003 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.915400D-01 - MO Center= -8.4D-02, 4.1D-01, -8.1D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.915552D-01 + MO Center= -5.3D-02, 5.8D-01, -4.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.852612 1 Li s 102 -7.134761 6 Li s - 73 -5.533750 5 Li s 131 -5.529899 7 Li s - 6 -3.912079 1 Li s 65 3.626924 5 Li s - 123 3.624124 7 Li s 8 -3.370600 1 Li py - 7 -3.266033 1 Li px 9 -3.229808 1 Li pz + 14 11.626504 1 Li s 73 -6.179921 5 Li s + 131 -6.174980 7 Li s 65 4.092044 5 Li s + 123 4.090148 7 Li s 8 -3.443438 1 Li py + 126 -3.234109 7 Li pz 33 -3.200143 2 H s + 53 -3.200841 4 H s 66 -3.180437 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.922835D-01 - MO Center= 6.9D-02, -4.2D-02, 6.8D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.926366D-01 + MO Center= 5.1D-02, -1.7D-01, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.501186 6 Li s 14 -18.068598 1 Li s - 10 5.092646 1 Li s 94 -5.041958 6 Li s - 98 -4.941348 6 Li s 95 4.272240 6 Li px - 97 4.191126 6 Li pz 73 -3.321612 5 Li s - 131 -3.316202 7 Li s 6 3.277939 1 Li s + 102 24.845643 6 Li s 14 -21.817648 1 Li s + 94 -5.050485 6 Li s 10 4.847049 1 Li s + 98 -4.857598 6 Li s 95 4.317713 6 Li px + 97 4.238817 6 Li pz 6 4.187817 1 Li s + 7 3.775500 1 Li px 9 3.716371 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.975187D-01 - MO Center= 3.4D-03, 2.1D-02, 3.1D-03, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.975281D-01 + MO Center= -4.5D-03, -4.6D-02, -4.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.354429 1 Li s 98 -6.343619 6 Li s - 14 -4.193251 1 Li s 102 3.625913 6 Li s - 149 3.484416 8 H s 42 -3.129921 3 H s - 11 1.354803 1 Li px 13 1.337243 1 Li pz - 99 1.342792 6 Li px 101 1.316906 6 Li pz + 10 6.945609 1 Li s 98 -6.944754 6 Li s + 14 -6.685911 1 Li s 102 6.374589 6 Li s + 149 3.375290 8 H s 42 -3.135562 3 H s + 11 1.395642 1 Li px 13 1.378269 1 Li pz + 99 1.372586 6 Li px 101 1.346068 6 Li pz - Vector 76 Occ=0.000000D+00 E= 3.138363D-01 - MO Center= 1.8D-02, 2.7D-02, 1.8D-02, r^2= 9.7D+00 + Vector 76 Occ=0.000000D+00 E= 3.137832D-01 + MO Center= 1.4D-02, 2.8D-02, 1.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.597659 6 Li s 14 5.538249 1 Li s - 73 -5.503744 5 Li s 131 -5.490795 7 Li s - 69 4.442709 5 Li s 127 4.434096 7 Li s - 10 -3.463816 1 Li s 43 -3.416193 3 H s - 150 -3.328066 8 H s 98 -3.124593 6 Li s + 102 5.494385 6 Li s 14 5.452271 1 Li s + 73 -5.396625 5 Li s 131 -5.395849 7 Li s + 69 4.465852 5 Li s 127 4.466539 7 Li s + 10 -3.560014 1 Li s 43 -3.440943 3 H s + 150 -3.348392 8 H s 98 -3.229152 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.268408D-01 - MO Center= -5.8D-03, -5.2D-01, -6.9D-03, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.270662D-01 + MO Center= -9.3D-03, -5.7D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 10.371367 5 Li s 131 -10.363156 7 Li s - 32 3.310878 2 H s 52 -3.313138 4 H s - 97 -3.081122 6 Li pz 9 -3.023188 1 Li pz - 95 3.032048 6 Li px 7 2.977700 1 Li px - 126 -2.203985 7 Li pz 68 -2.186969 5 Li pz + 73 9.667998 5 Li s 131 -9.660799 7 Li s + 32 3.505512 2 H s 52 -3.506999 4 H s + 97 -3.062040 6 Li pz 9 -3.038321 1 Li pz + 95 3.012089 6 Li px 7 2.990475 1 Li px + 126 -2.133827 7 Li pz 66 2.092757 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.387350D-01 - MO Center= 6.9D-03, 1.2D+00, 1.4D-02, r^2= 1.4D+01 + Vector 78 Occ=0.000000D+00 E= 3.375506D-01 + MO Center= 1.4D-02, 1.2D+00, 2.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.211663 5 Li s 131 -9.203088 7 Li s - 32 -5.114145 2 H s 52 5.111711 4 H s - 67 4.186670 5 Li py 125 -4.174413 7 Li py - 65 -3.846895 5 Li s 123 3.846748 7 Li s - 69 -2.357655 5 Li s 127 2.358050 7 Li s + 73 9.498268 5 Li s 131 -9.504664 7 Li s + 32 -5.140164 2 H s 52 5.140186 4 H s + 67 4.263561 5 Li py 125 -4.254491 7 Li py + 65 -3.909340 5 Li s 123 3.909558 7 Li s + 69 -2.336299 5 Li s 127 2.335452 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.561488D-01 - MO Center= -2.7D-01, -5.4D-01, 7.8D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.563007D-01 + MO Center= 4.4D-03, -2.7D-01, -8.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 8.624363 7 Li s 73 -5.514777 5 Li s - 69 3.902028 5 Li s 127 -3.467957 7 Li s - 123 -2.415753 7 Li s 65 2.278733 5 Li s - 52 2.018154 4 H s 68 1.832677 5 Li pz - 33 -1.771824 2 H s 66 -1.679222 5 Li px + 14 8.684974 1 Li s 73 -8.199241 5 Li s + 131 -8.105977 7 Li s 102 8.052385 6 Li s + 33 3.549966 2 H s 53 3.566329 4 H s + 98 -2.806591 6 Li s 32 -2.585116 2 H s + 52 -2.564154 4 H s 67 -2.438291 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.562219D-01 - MO Center= 1.7D-01, -2.8D-01, -1.8D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.565900D-01 + MO Center= -6.9D-02, -5.8D-01, -5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.341951 5 Li s 14 8.521389 1 Li s - 102 7.828789 6 Li s 131 -6.585455 7 Li s - 53 3.713380 4 H s 33 3.286915 2 H s - 98 -2.889777 6 Li s 32 -2.749023 2 H s - 67 -2.368025 5 Li py 125 -2.262971 7 Li py + 131 -7.336648 7 Li s 73 7.246978 5 Li s + 69 -3.759864 5 Li s 127 3.744195 7 Li s + 65 -2.414014 5 Li s 123 2.420073 7 Li s + 68 -1.775848 5 Li pz 52 -1.745505 4 H s + 124 1.748025 7 Li px 32 1.711268 2 H s - Vector 81 Occ=0.000000D+00 E= 3.601509D-01 - MO Center= 7.2D-02, -5.7D-01, 9.0D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.603890D-01 + MO Center= 4.1D-02, -5.9D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.280958 6 Li px 101 -1.287352 6 Li pz - 13 1.136950 1 Li pz 9 -1.118406 1 Li pz - 11 -1.102525 1 Li px 105 1.107061 6 Li pz - 7 1.094106 1 Li px 103 -1.052538 6 Li px - 73 0.965606 5 Li s 131 -0.970167 7 Li s + 101 1.266529 6 Li pz 99 -1.248558 6 Li px + 13 -1.178425 1 Li pz 11 1.157775 1 Li px + 9 1.064719 1 Li pz 7 -1.046433 1 Li px + 105 -1.051391 6 Li pz 103 1.031153 6 Li px + 17 0.935900 1 Li pz 15 -0.925823 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.616518D-01 - MO Center= 3.2D-02, 6.0D-02, 1.0D-02, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.622482D-01 + MO Center= 1.5D-02, 3.8D-02, 1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 15.346190 6 Li s 14 -13.885485 1 Li s - 10 -4.356289 1 Li s 98 3.918420 6 Li s - 103 -2.265937 6 Li px 105 -2.209214 6 Li pz - 15 -2.108890 1 Li px 17 -2.089130 1 Li pz - 100 1.784928 6 Li py 12 -1.753631 1 Li py + 102 -15.668525 6 Li s 14 14.623401 1 Li s + 10 4.352683 1 Li s 98 -4.021842 6 Li s + 103 2.293094 6 Li px 105 2.253544 6 Li pz + 15 2.193546 1 Li px 17 2.160372 1 Li pz + 100 -1.793936 6 Li py 12 1.757221 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.681642D-01 - MO Center= -1.6D-03, 6.9D-01, 6.2D-04, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.693495D-01 + MO Center= 4.0D-03, 7.0D-01, 6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.359261 1 Li s 73 -7.162641 5 Li s - 131 -7.178127 7 Li s 102 6.401209 6 Li s - 42 3.314497 3 H s 149 3.176864 8 H s - 67 -2.251849 5 Li py 125 -2.262219 7 Li py - 98 -2.240370 6 Li s 10 -1.746977 1 Li s + 14 8.034985 1 Li s 73 -7.095914 5 Li s + 131 -7.106319 7 Li s 102 6.574867 6 Li s + 42 3.193493 3 H s 149 3.109738 8 H s + 98 -2.371328 6 Li s 67 -2.157204 5 Li py + 125 -2.163696 7 Li py 69 2.090855 5 Li s - Vector 84 Occ=0.000000D+00 E= 3.867787D-01 - MO Center= -7.7D-03, -6.2D-01, -1.0D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.870628D-01 + MO Center= -9.4D-03, -6.2D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.904725 6 Li s 14 3.285016 1 Li s - 73 -3.208158 5 Li s 131 -3.215033 7 Li s - 33 -2.979496 2 H s 53 -2.974838 4 H s - 6 -2.431885 1 Li s 94 -2.423556 6 Li s - 86 1.401715 5 Li dyy 144 1.402438 7 Li dyy + 102 3.817605 6 Li s 14 3.444820 1 Li s + 73 -3.248474 5 Li s 131 -3.248246 7 Li s + 33 -3.041268 2 H s 53 -3.042478 4 H s + 6 -2.399279 1 Li s 94 -2.386631 6 Li s + 86 1.411727 5 Li dyy 144 1.413085 7 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.890045D-01 - MO Center= -2.9D-02, -7.3D-01, -3.2D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.890973D-01 + MO Center= -2.4D-02, -7.1D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.294481 1 Li s 98 -8.284687 6 Li s - 8 3.289743 1 Li py 96 -3.169435 6 Li py - 149 -2.871556 8 H s 42 2.712461 3 H s - 11 2.428760 1 Li px 99 2.418049 6 Li px - 13 2.384228 1 Li pz 101 2.381922 6 Li pz + 10 8.428630 1 Li s 98 -8.418514 6 Li s + 8 3.359970 1 Li py 96 -3.247706 6 Li py + 149 -2.820047 8 H s 42 2.690889 3 H s + 11 2.450118 1 Li px 99 2.445629 6 Li px + 13 2.407283 1 Li pz 101 2.408542 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.965840D-01 - MO Center= 3.4D-03, 4.4D-01, 7.0D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.961440D-01 + MO Center= 6.4D-03, 4.5D-01, 9.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.816679 5 Li px 126 -1.788159 7 Li pz - 124 -1.743566 7 Li px 68 1.715278 5 Li pz - 116 1.358281 6 Li dyz 113 -1.331586 6 Li dxy - 28 -1.291597 1 Li dyz 25 1.275762 1 Li dxy - 97 1.257476 6 Li pz 95 -1.238536 6 Li px + 66 1.797785 5 Li px 124 -1.763503 7 Li px + 126 -1.769764 7 Li pz 68 1.734498 5 Li pz + 116 1.343971 6 Li dyz 28 -1.314929 1 Li dyz + 113 -1.320600 6 Li dxy 25 1.296419 1 Li dxy + 97 1.230943 6 Li pz 95 -1.211143 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.012476D-01 - MO Center= -6.6D-03, -2.1D-01, -8.7D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.015915D-01 + MO Center= -6.4D-03, -1.9D-01, -6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.383581 2 H s 52 -6.375410 4 H s - 9 -2.321688 1 Li pz 7 2.280594 1 Li px - 97 -2.195085 6 Li pz 95 2.161641 6 Li px - 33 -1.939671 2 H s 53 1.941334 4 H s - 85 -1.234527 5 Li dxz 143 1.228299 7 Li dxz + 32 6.186703 2 H s 52 -6.189628 4 H s + 9 -2.237737 1 Li pz 7 2.202695 1 Li px + 97 -2.183789 6 Li pz 95 2.147872 6 Li px + 33 -2.068519 2 H s 53 2.065013 4 H s + 85 -1.231648 5 Li dxz 143 1.227392 7 Li dxz - Vector 88 Occ=0.000000D+00 E= 4.131914D-01 - MO Center= 1.8D-02, -6.4D-01, 1.2D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.129786D-01 + MO Center= 8.6D-03, -6.4D-01, 4.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.723712 6 Li s 149 -3.446324 8 H s - 42 3.256557 3 H s 10 -3.128071 1 Li s - 14 -2.030228 1 Li s 150 1.929299 8 H s - 102 1.810664 6 Li s 43 -1.535396 3 H s - 27 1.241869 1 Li dyy 66 1.209062 5 Li px + 98 3.635607 6 Li s 149 -3.372952 8 H s + 10 -3.238534 1 Li s 42 3.243147 3 H s + 14 -2.163778 1 Li s 102 2.006689 6 Li s + 150 1.819542 8 H s 43 -1.561480 3 H s + 27 1.231776 1 Li dyy 66 1.191739 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.172733D-01 - MO Center= -1.8D-02, -4.3D-01, -1.9D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.194233D-01 + MO Center= -1.6D-02, -4.4D-01, -1.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.379350 5 Li s 131 -4.382640 7 Li s - 32 -3.917673 2 H s 52 3.922770 4 H s - 33 -3.724048 2 H s 53 3.716078 4 H s - 67 1.796402 5 Li py 125 -1.794302 7 Li py - 86 -1.478004 5 Li dyy 144 1.469067 7 Li dyy + 73 4.629569 5 Li s 131 -4.650193 7 Li s + 32 -4.047818 2 H s 52 4.065902 4 H s + 33 -3.734044 2 H s 53 3.727734 4 H s + 67 1.726828 5 Li py 125 -1.718084 7 Li py + 86 -1.405921 5 Li dyy 127 1.399180 7 Li s - Vector 90 Occ=0.000000D+00 E= 4.219726D-01 - MO Center= -1.2D-02, 3.2D-01, -9.8D-03, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.223108D-01 + MO Center= -5.0D-03, 3.2D-01, -6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.684359 5 Li s 127 11.674137 7 Li s - 10 -7.464883 1 Li s 98 -7.222213 6 Li s - 43 -5.497110 3 H s 150 -5.227626 8 H s - 130 -2.396872 7 Li pz 70 -2.354533 5 Li px - 72 2.317727 5 Li pz 128 2.285356 7 Li px + 69 11.657536 5 Li s 127 11.639259 7 Li s + 10 -7.436370 1 Li s 98 -7.248087 6 Li s + 43 -5.432774 3 H s 150 -5.221377 8 H s + 130 -2.389895 7 Li pz 70 -2.346835 5 Li px + 72 2.314574 5 Li pz 128 2.283437 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.332646D-01 - MO Center= -1.9D-02, -1.8D-01, -1.9D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.338446D-01 + MO Center= -1.1D-02, -2.1D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.685469 5 Li s 127 -2.687858 7 Li s - 10 2.657116 1 Li s 98 2.564572 6 Li s - 42 -2.278507 3 H s 149 -2.213843 8 H s - 14 -2.137178 1 Li s 73 2.114279 5 Li s - 131 2.121093 7 Li s 102 -1.995710 6 Li s + 10 2.505207 1 Li s 69 -2.482978 5 Li s + 98 2.479104 6 Li s 127 -2.483633 7 Li s + 42 -2.223409 3 H s 149 -2.161313 8 H s + 14 -2.041419 1 Li s 73 2.031053 5 Li s + 131 2.031496 7 Li s 102 -1.927762 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.373971D-01 - MO Center= -1.7D-02, -7.9D-01, -2.1D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.376262D-01 + MO Center= -1.4D-02, -7.9D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.320484 6 Li pz 9 -3.271941 1 Li pz - 95 -3.268415 6 Li px 7 3.218719 1 Li px - 116 2.114027 6 Li dyz 113 -2.064413 6 Li dxy - 28 -1.988055 1 Li dyz 25 1.971682 1 Li dxy - 142 1.633700 7 Li dxy 87 -1.614551 5 Li dyz + 97 3.330651 6 Li pz 9 -3.298308 1 Li pz + 95 -3.277601 6 Li px 7 3.245263 1 Li px + 116 2.123963 6 Li dyz 113 -2.074481 6 Li dxy + 28 -1.982038 1 Li dyz 25 1.967108 1 Li dxy + 142 1.630989 7 Li dxy 29 -1.608947 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.562970D-01 - MO Center= 6.6D-03, 5.7D-01, 8.8D-03, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.570253D-01 + MO Center= 7.2D-03, 5.5D-01, 1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.768308 3 H s 150 -4.535446 8 H s - 8 3.216259 1 Li py 96 -3.214488 6 Li py - 42 -2.750358 3 H s 149 2.473351 8 H s - 115 -2.085878 6 Li dyy 27 1.979726 1 Li dyy - 114 1.641122 6 Li dxz 98 1.611714 6 Li s + 43 4.738975 3 H s 150 -4.560946 8 H s + 8 3.216046 1 Li py 96 -3.205599 6 Li py + 42 -2.769968 3 H s 149 2.596011 8 H s + 115 -2.102621 6 Li dyy 27 1.998127 1 Li dyy + 98 1.712429 6 Li s 114 1.598086 6 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.571473D-01 - MO Center= 5.9D-03, -2.1D-01, 3.4D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.585790D-01 + MO Center= -3.4D-04, -1.9D-01, -1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.930284 5 Li s 131 -4.925947 7 Li s - 32 4.387933 2 H s 52 -4.386649 4 H s - 67 -3.591708 5 Li py 125 3.578685 7 Li py - 69 -3.034336 5 Li s 127 3.021919 7 Li s - 86 2.578201 5 Li dyy 144 -2.565704 7 Li dyy + 32 4.608912 2 H s 52 -4.608961 4 H s + 73 4.611160 5 Li s 131 -4.606368 7 Li s + 67 -3.688858 5 Li py 125 3.674050 7 Li py + 69 -2.981282 5 Li s 127 2.977313 7 Li s + 86 2.629420 5 Li dyy 144 -2.617589 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.733438D-01 - MO Center= -1.4D-02, -7.6D-01, -1.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.738143D-01 + MO Center= -1.5D-02, -7.6D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.296567 2 H s 52 5.296121 4 H s - 33 -3.777179 2 H s 53 -3.781839 4 H s - 10 3.326433 1 Li s 98 3.275200 6 Li s - 14 -3.072441 1 Li s 102 -2.991957 6 Li s - 73 2.954175 5 Li s 131 2.957872 7 Li s + 32 5.368364 2 H s 52 5.374077 4 H s + 33 -3.729528 2 H s 53 -3.728829 4 H s + 10 3.275773 1 Li s 98 3.230212 6 Li s + 14 -2.949917 1 Li s 102 -2.901341 6 Li s + 73 2.848165 5 Li s 131 2.848579 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.825545D-01 - MO Center= 6.6D-03, 9.2D-02, 7.2D-03, r^2= 8.7D+00 + Vector 96 Occ=0.000000D+00 E= 4.850875D-01 + MO Center= 6.5D-03, 1.1D-01, 7.1D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.936540 1 Li s 102 -6.946510 6 Li s - 149 4.462128 8 H s 42 -4.413083 3 H s - 43 3.122306 3 H s 150 -2.978317 8 H s - 6 2.734626 1 Li s 94 -2.685304 6 Li s - 10 2.568030 1 Li s 114 -2.512374 6 Li dxz + 14 7.001440 1 Li s 102 -7.012025 6 Li s + 149 4.416605 8 H s 42 -4.379356 3 H s + 43 3.104022 3 H s 150 -2.996334 8 H s + 6 2.757057 1 Li s 94 -2.731732 6 Li s + 10 2.657790 1 Li s 98 -2.477549 6 Li s - Vector 97 Occ=0.000000D+00 E= 5.208865D-01 - MO Center= 1.5D-02, 3.6D-01, 1.7D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.196787D-01 + MO Center= 1.1D-02, 3.7D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.520717 6 Li s 67 4.166272 5 Li py - 73 4.122500 5 Li s 125 4.138541 7 Li py - 131 4.123037 7 Li s 14 -3.698856 1 Li s - 96 3.468592 6 Li py 8 3.142164 1 Li py - 86 -2.620113 5 Li dyy 126 2.631145 7 Li pz + 102 -4.259545 6 Li s 67 4.147466 5 Li py + 125 4.120063 7 Li py 73 3.984872 5 Li s + 131 3.983458 7 Li s 14 -3.683210 1 Li s + 96 3.432026 6 Li py 8 3.159635 1 Li py + 126 2.672003 7 Li pz 66 2.610420 5 Li px + + Vector 98 Occ=0.000000D+00 E= 5.653950D-01 + MO Center= -1.5D-02, -8.7D-01, -1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.584024 1 Li s 102 -20.441850 6 Li s + 7 -6.782961 1 Li px 9 -6.685942 1 Li pz + 95 -6.662712 6 Li px 97 -6.544440 6 Li pz + 6 -6.094490 1 Li s 94 6.070447 6 Li s + 26 -3.906640 1 Li dxz 114 3.803535 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.135970D-01 + MO Center= 5.4D-03, 3.6D-01, 7.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.612626 5 Li s 131 -11.613078 7 Li s + 126 -4.085937 7 Li pz 66 4.004505 5 Li px + 68 -3.926710 5 Li pz 124 3.881065 7 Li px + 67 3.616894 5 Li py 125 -3.576248 7 Li py + 143 -2.782191 7 Li dxz 85 2.766123 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.586671D-01 + MO Center= -4.1D-03, 1.2D-02, -3.9D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.234465 1 Li s 102 9.039938 6 Li s + 73 -8.932170 5 Li s 131 -8.929585 7 Li s + 65 4.408491 5 Li s 123 4.408580 7 Li s + 96 -4.027634 6 Li py 8 -3.877977 1 Li py + 126 -3.250889 7 Li pz 66 -3.194554 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.711237D-01 + MO Center= 2.7D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.451133 2 H s 52 -3.452528 4 H s + 67 -2.514644 5 Li py 125 2.502140 7 Li py + 73 -2.338152 5 Li s 131 2.335987 7 Li s + 86 1.641244 5 Li dyy 144 -1.625653 7 Li dyy + 145 -1.595003 7 Li dyz 84 1.563158 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.035999D-01 + MO Center= 6.0D-03, 2.0D-01, 7.3D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.045499 1 Li s 94 3.002417 6 Li s + 42 2.553032 3 H s 149 2.457979 8 H s + 126 1.842095 7 Li pz 68 -1.831080 5 Li pz + 102 1.824972 6 Li s 66 1.814669 5 Li px + 69 -1.807169 5 Li s 124 -1.801038 7 Li px + + Vector 103 Occ=0.000000D+00 E= 8.336656D-01 + MO Center= -1.9D-03, 3.0D-01, -4.2D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.809916 6 Li pz 95 -0.798373 6 Li px + 9 -0.787661 1 Li pz 7 0.775710 1 Li px + 24 0.639768 1 Li dxx 29 -0.640501 1 Li dzz + 112 0.603706 6 Li dxx 117 -0.598451 6 Li dzz + 116 0.580849 6 Li dyz 49 -0.568378 3 H pz + + Vector 104 Occ=0.000000D+00 E= 8.570884D-01 + MO Center= -7.7D-03, -6.6D-01, -1.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.168481 6 Li s 102 2.128653 6 Li s + 10 2.098725 1 Li s 14 -2.021101 1 Li s + 94 1.453142 6 Li s 6 -1.416112 1 Li s + 43 -1.324896 3 H s 150 1.286525 8 H s + 115 -1.117391 6 Li dyy 27 1.051274 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.583882D-01 + MO Center= 7.2D-03, -6.5D-01, 4.5D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.403574 2 H s 52 -2.404128 4 H s + 97 -0.840595 6 Li pz 95 0.827830 6 Li px + 9 -0.770329 1 Li pz 7 0.758707 1 Li px + 69 0.745094 5 Li s 127 -0.743580 7 Li s + 112 -0.714691 6 Li dxx 117 0.713305 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.816269D-01 + MO Center= -9.2D-03, 1.3D-01, -8.5D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.809766 1 Li pz 29 -0.811501 1 Li dzz + 24 0.807120 1 Li dxx 7 0.794952 1 Li px + 112 0.749849 6 Li dxx 117 -0.750362 6 Li dzz + 97 0.727360 6 Li pz 95 -0.714203 6 Li px + 49 0.563661 3 H pz 156 -0.558366 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.159357D-01 + MO Center= 2.2D-02, 1.0D+00, 2.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.351076 1 Li s 102 3.329044 6 Li s + 73 -3.282606 5 Li s 131 -3.281897 7 Li s + 43 -2.028154 3 H s 150 -1.967052 8 H s + 69 1.495372 5 Li s 127 1.496165 7 Li s + 33 1.465150 2 H s 53 1.463045 4 H s + + Vector 108 Occ=0.000000D+00 E= 9.515661D-01 + MO Center= -9.1D-03, -3.8D-01, -9.3D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.787134 2 H s 52 -4.791334 4 H s + 65 2.068090 5 Li s 123 -2.072178 7 Li s + 33 -1.989964 2 H s 53 1.996114 4 H s + 67 -1.401383 5 Li py 125 1.392092 7 Li py + 143 1.199230 7 Li dxz 85 -1.192087 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.607227D-01 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.184483 6 Li s 14 13.118489 1 Li s + 42 2.701423 3 H s 149 -2.660125 8 H s + 7 -2.309146 1 Li px 9 -2.278585 1 Li pz + 95 -2.231029 6 Li px 97 -2.186221 6 Li pz + 96 1.669611 6 Li py 15 1.565214 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.690998D-01 + MO Center= -1.1D-02, -5.4D-01, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.121798 5 Li s 127 2.121030 7 Li s + 94 -1.838485 6 Li s 6 -1.814565 1 Li s + 102 1.362245 6 Li s 73 -1.260815 5 Li s + 131 -1.261714 7 Li s 33 -1.144971 2 H s + 53 -1.138404 4 H s 14 1.056885 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.057917D+00 + MO Center= 2.0D-03, -1.3D-01, 1.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.872218 2 H s 52 4.874376 4 H s + 65 -3.407246 5 Li s 123 -3.406048 7 Li s + 69 2.873567 5 Li s 127 2.872941 7 Li s + 10 -2.667384 1 Li s 98 -2.668940 6 Li s + 149 1.695033 8 H s 42 1.665114 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.089954D+00 + MO Center= -1.4D-02, -8.5D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.753146 5 Li s 127 1.753455 7 Li s + 65 1.420672 5 Li s 123 1.419883 7 Li s + 98 -1.403960 6 Li s 10 -1.378243 1 Li s + 108 -1.212721 6 Li dxz 20 -1.186960 1 Li dxz + 43 -0.976314 3 H s 150 -0.945783 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.115043D+00 + MO Center= 1.4D-02, 6.1D-01, 1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.912938 1 Li s 102 -6.801715 6 Li s + 41 2.953992 3 H s 148 -2.966624 8 H s + 6 2.629549 1 Li s 94 -2.608873 6 Li s + 10 1.628446 1 Li s 98 -1.620379 6 Li s + 149 -1.494760 8 H s 42 1.444749 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145497D+00 + MO Center= 1.2D-03, -6.5D-01, -1.4D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.722404 1 Li dyz 110 0.713863 6 Li dyz + 19 0.707488 1 Li dxy 107 -0.706155 6 Li dxy + 116 -0.511485 6 Li dyz 28 0.503711 1 Li dyz + 113 0.504930 6 Li dxy 25 -0.494314 1 Li dxy + 136 -0.477459 7 Li dxy 81 0.471583 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.159483D+00 + MO Center= 1.1D-01, 2.5D-01, 1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.198339 1 Li s 102 -3.965740 6 Li s + 98 -2.989313 6 Li s 94 -2.216486 6 Li s + 10 1.983513 1 Li s 41 -1.294659 3 H s + 148 1.242394 8 H s 115 1.124765 6 Li dyy + 27 -0.885776 1 Li dyy 136 0.873340 7 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.160160D+00 + MO Center= -1.1D-01, -3.1D-03, -1.0D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.124212 6 Li s 6 4.058059 1 Li s + 94 3.482491 6 Li s 73 3.272579 5 Li s + 131 3.274993 7 Li s 65 -3.012443 5 Li s + 123 -3.019461 7 Li s 10 2.992890 1 Li s + 14 -2.427687 1 Li s 98 1.992955 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163789D+00 + MO Center= -2.0D-02, -3.4D-02, -2.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.999426 5 Li s 123 -4.992324 7 Li s + 69 2.528035 5 Li s 127 -2.525630 7 Li s + 73 -2.065664 5 Li s 131 2.059813 7 Li s + 88 -1.379017 5 Li dzz 141 1.384363 7 Li dxx + 83 -1.366323 5 Li dxx 146 1.353915 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196716D+00 + MO Center= 5.1D-03, -1.7D-01, 4.0D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.058039 6 Li dyz 113 -1.037094 6 Li dxy + 28 -1.006396 1 Li dyz 9 -1.000992 1 Li pz + 97 1.002354 6 Li pz 25 0.995105 1 Li dxy + 7 0.985091 1 Li px 95 -0.986520 6 Li px + 142 0.870869 7 Li dxy 87 -0.861422 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216935D+00 + MO Center= 2.2D-03, 2.2D-01, 3.9D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.774530 2 H s 53 -1.776369 4 H s + 32 1.430941 2 H s 52 -1.433747 4 H s + 68 -1.130242 5 Li pz 126 -1.135848 7 Li pz + 66 1.115289 5 Li px 124 1.113971 7 Li px + 143 -1.051206 7 Li dxz 85 1.044593 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.235349D+00 + MO Center= -1.6D-02, 4.2D-01, -1.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.170784 5 Li s 127 5.169727 7 Li s + 65 3.205552 5 Li s 123 3.205471 7 Li s + 10 -2.853928 1 Li s 43 -2.693237 3 H s + 98 -2.607587 6 Li s 150 -2.574780 8 H s + 32 2.215110 2 H s 52 2.215659 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.236590D+00 + MO Center= 2.9D-03, -9.5D-01, -2.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.103298 6 Li s 14 6.902462 1 Li s + 94 3.742038 6 Li s 6 -3.698241 1 Li s + 98 3.103024 6 Li s 10 -2.794575 1 Li s + 95 -1.779186 6 Li px 97 -1.741197 6 Li pz + 7 -1.726495 1 Li px 96 1.726740 6 Li py + + Vector 122 Occ=0.000000D+00 E= 1.273941D+00 + MO Center= -9.9D-03, -1.9D-01, -1.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.279131 2 H s 53 2.278588 4 H s + 14 1.510834 1 Li s 10 -1.434621 1 Li s + 32 -1.436471 2 H s 52 -1.434827 4 H s + 98 -1.324529 6 Li s 73 -1.264945 5 Li s + 131 -1.265258 7 Li s 94 1.118449 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.277778D+00 + MO Center= 2.8D-02, 8.1D-01, 3.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.600964 5 Li dxx 82 -0.599054 5 Li dzz + 135 0.601259 7 Li dxx 140 -0.596010 7 Li dzz + 156 -0.574288 8 H pz 154 0.567099 8 H px + 49 0.539244 3 H pz 47 -0.533729 3 H px + 78 -0.261911 5 Li dxy 139 0.259432 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.293061D+00 + MO Center= -1.0D-02, 2.8D-01, -8.6D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.549729 5 Li s 123 -1.549441 7 Li s + 79 -0.958748 5 Li dxz 137 0.953498 7 Li dxz + 69 -0.900588 5 Li s 127 0.898675 7 Li s + 33 -0.781798 2 H s 53 0.781762 4 H s + 32 0.749754 2 H s 52 -0.750930 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.305385D+00 + MO Center= -1.2D-03, -4.7D-01, -3.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.409576 1 Li s 102 -3.409693 6 Li s + 94 1.624897 6 Li s 6 -1.522619 1 Li s + 96 1.063862 6 Li py 8 -1.004598 1 Li py + 10 -0.646273 1 Li s 7 -0.627018 1 Li px + 9 -0.622817 1 Li pz 95 -0.603152 6 Li px + + Vector 126 Occ=0.000000D+00 E= 1.347662D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.371239 1 Li s 94 -6.386528 6 Li s + 115 2.334344 6 Li dyy 27 -2.286209 1 Li dyy + 98 -1.842043 6 Li s 10 1.810495 1 Li s + 114 -1.562061 6 Li dxz 26 1.515072 1 Li dxz + 29 -1.429391 1 Li dzz 117 1.410966 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.380969D+00 + MO Center= -2.2D-03, -6.5D-01, -6.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.610296 6 Li dxx 18 0.606364 1 Li dxx + 23 -0.608281 1 Li dzz 111 -0.608570 6 Li dzz + 78 0.504135 5 Li dxy 37 -0.498499 2 H px + 136 -0.494015 7 Li dxy 139 -0.496138 7 Li dyz + 57 0.491374 4 H px 59 0.491237 4 H pz + + Vector 128 Occ=0.000000D+00 E= 1.404502D+00 + MO Center= -4.0D-03, -1.3D-01, -2.0D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.253648 1 Li s 102 -1.205926 6 Li s + 131 1.208741 7 Li s 6 1.198039 1 Li s + 73 1.202636 5 Li s 94 1.150233 6 Li s + 32 -1.005873 2 H s 52 -1.005511 4 H s + 98 -1.007043 6 Li s 10 -0.988013 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.446042D+00 + MO Center= -1.3D-02, 1.2D+00, -5.3D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.529405 3 H s 148 -5.422548 8 H s + 150 2.629683 8 H s 154 2.603018 8 H px + 47 2.577445 3 H px 156 2.562417 8 H pz + 49 2.535210 3 H pz 43 -2.313823 3 H s + 149 -2.020008 8 H s 42 1.995246 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.448699D+00 + MO Center= -2.0D-02, -2.2D-01, 1.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.096888 5 Li s 131 -4.060338 7 Li s + 65 1.613896 5 Li s 123 -1.532841 7 Li s + 33 -1.441717 2 H s 53 1.441505 4 H s + 86 -1.030737 5 Li dyy 144 0.985151 7 Li dyy + 83 -0.925613 5 Li dxx 69 -0.907195 5 Li s + + Vector 131 Occ=0.000000D+00 E= 1.449377D+00 + MO Center= 4.7D-02, -2.8D-01, 2.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.500064 1 Li s 94 3.392107 6 Li s + 123 2.914395 7 Li s 65 2.864524 5 Li s + 127 -1.666802 7 Li s 69 -1.641055 5 Li s + 102 -1.528759 6 Li s 146 -1.491411 7 Li dzz + 10 1.463457 1 Li s 43 1.454824 3 H s + + Vector 132 Occ=0.000000D+00 E= 1.476273D+00 + MO Center= -7.5D-03, -3.1D-01, -1.4D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.801848 5 Li s 123 -2.790511 7 Li s + 73 1.672311 5 Li s 131 -1.667074 7 Li s + 83 -1.305669 5 Li dxx 146 1.305418 7 Li dzz + 88 -1.295894 5 Li dzz 141 1.288097 7 Li dxx + 86 -1.257486 5 Li dyy 144 1.249473 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.571412D+00 + MO Center= -1.5D-03, 1.2D-01, -1.3D-04, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.182610 5 Li s 123 13.189231 7 Li s + 6 10.523072 1 Li s 94 10.466569 6 Li s + 86 -4.815932 5 Li dyy 144 -4.816742 7 Li dyy + 83 -4.463052 5 Li dxx 88 -4.476048 5 Li dzz + 141 -4.472122 7 Li dxx 146 -4.472920 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635780D+00 + MO Center= 1.3D-02, 7.7D-01, 1.7D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.434887 5 Li s 123 -16.437124 7 Li s + 86 -6.591070 5 Li dyy 144 6.581848 7 Li dyy + 83 -6.271717 5 Li dxx 146 6.292790 7 Li dzz + 88 -6.249008 5 Li dzz 141 6.239716 7 Li dxx + 61 -3.088972 5 Li s 73 3.084868 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.676398D+00 + MO Center= -1.5D-04, -5.7D-01, -3.7D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.199846 6 Li s 6 14.017379 1 Li s + 65 -8.918894 5 Li s 123 -8.911784 7 Li s + 115 -5.864953 6 Li dyy 27 -5.704765 1 Li dyy + 112 -5.514078 6 Li dxx 117 -5.510715 6 Li dzz + 24 -5.457367 1 Li dxx 29 -5.461960 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.698923D+00 + MO Center= -3.2D-02, -1.2D+00, -3.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.121434 1 Li s 102 -15.096762 6 Li s + 6 13.915388 1 Li s 94 -13.751812 6 Li s + 24 -6.638805 1 Li dxx 29 -6.616034 1 Li dzz + 112 6.553468 6 Li dxx 117 6.525279 6 Li dzz + 27 -6.048722 1 Li dyy 115 6.030046 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.247374D+00 + MO Center= 4.4D-02, 1.6D+00, 5.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.099253 8 H s 41 5.059842 3 H s + 149 2.531746 8 H s 42 -2.501571 3 H s + 94 1.939191 6 Li s 6 -1.871033 1 Li s + 14 1.798053 1 Li s 102 -1.745289 6 Li s + 150 -1.615461 8 H s 43 1.582999 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.349470D+00 + MO Center= 2.6D-02, 1.4D+00, 3.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.028432 3 H s 149 1.930072 8 H s + 69 1.788477 5 Li s 127 1.788572 7 Li s + 41 -1.576415 3 H s 43 -1.506268 3 H s + 150 -1.437798 8 H s 148 -1.427487 8 H s + 6 -1.377806 1 Li s 94 -1.329547 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.469844D+00 + MO Center= -3.1D-02, -7.2D-01, -6.8D-05, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.458861 2 H s 52 2.393786 4 H s + 102 -2.254971 6 Li s 73 2.215405 5 Li s + 14 -2.194088 1 Li s 131 2.179227 7 Li s + 31 -2.155318 2 H s 51 -2.112907 4 H s + 33 -1.610484 2 H s 53 -1.588218 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.477191D+00 + MO Center= 5.2D-04, -8.2D-01, -3.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.344849 4 H s 32 3.295809 2 H s + 51 2.176955 4 H s 31 -2.134319 2 H s + 131 -1.807314 7 Li s 73 1.765436 5 Li s + 50 -1.182901 4 H s 30 1.159963 2 H s + 53 1.117025 4 H s 33 -1.086181 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.240856D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.855229 1 Li s 73 -1.751694 5 Li s + 131 -1.751673 7 Li s 69 1.690237 5 Li s + 127 1.690191 7 Li s 102 1.650265 6 Li s + 10 -1.287928 1 Li s 98 -1.278829 6 Li s + 43 -1.114213 3 H s 150 -1.066497 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.466379D+00 + MO Center= -1.8D-02, -8.7D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.582476 1 Li s 94 -1.564381 6 Li s + 14 -1.484248 1 Li s 102 1.481981 6 Li s + 98 0.994058 6 Li s 10 -0.973139 1 Li s + 34 -0.658220 2 H px 54 -0.657970 4 H px + 36 -0.648178 2 H pz 56 -0.646734 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.486723D+00 + MO Center= -1.6D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665176 2 H px 54 -0.664829 4 H px + 36 0.653194 2 H pz 56 -0.655276 4 H pz + 37 -0.600483 2 H px 57 0.599765 4 H px + 39 -0.589237 2 H pz 59 0.591579 4 H pz + 97 0.578451 6 Li pz 9 -0.573002 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.529357D+00 + MO Center= -2.2D-02, -9.0D-01, -1.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.439648 5 Li s 123 -1.444986 7 Li s + 73 -0.969758 5 Li s 131 0.971872 7 Li s + 35 -0.855295 2 H py 55 0.853558 4 H py + 38 0.843321 2 H py 58 -0.842119 4 H py + 67 -0.583791 5 Li py 125 0.584675 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.536353D+00 + MO Center= -4.0D-03, -4.8D-01, -1.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.117551 5 Li s 123 -1.109066 7 Li s + 32 1.050769 2 H s 52 1.052090 4 H s + 55 -0.854839 4 H py 35 -0.850027 2 H py + 42 -0.819516 3 H s 149 -0.809551 8 H s + 58 0.803575 4 H py 38 0.798196 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.595320D+00 + MO Center= -1.7D-02, -7.0D-01, -1.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.687060 2 H s 52 -1.684031 4 H s + 65 1.127971 5 Li s 123 -1.122988 7 Li s + 56 0.597808 4 H pz 34 -0.589828 2 H px + 36 0.581950 2 H pz 54 -0.571137 4 H px + 59 -0.525592 4 H pz 37 0.518862 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.601146D+00 + MO Center= 3.4D-03, -8.3D-02, -4.1D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.629990 1 Li s 94 1.595679 6 Li s + 73 0.957927 5 Li s 131 0.956432 7 Li s + 14 -0.948768 1 Li s 102 -0.940128 6 Li s + 42 0.812228 3 H s 149 0.805523 8 H s + 123 -0.800619 7 Li s 65 -0.794694 5 Li s + + Vector 148 Occ=0.000000D+00 E= 3.663175D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.344114 5 Li s 123 -1.344001 7 Li s + 32 0.638727 2 H s 52 -0.639522 4 H s + 46 -0.632897 3 H pz 153 -0.635282 8 H pz + 44 0.623221 3 H px 151 0.625616 8 H px + 49 0.541859 3 H pz 156 0.541735 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.805840D+00 + MO Center= 9.5D-03, 4.0D-01, 1.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.292588 2 H s 52 2.292727 4 H s + 69 1.381061 5 Li s 127 1.380844 7 Li s + 42 1.232697 3 H s 149 1.225158 8 H s + 98 -0.914206 6 Li s 10 -0.895397 1 Li s + 43 -0.882689 3 H s 150 -0.857287 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.868327D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672195 3 H pz 153 0.668915 8 H pz + 44 0.661955 3 H px 151 -0.658837 8 H px + 49 0.629607 3 H pz 156 -0.626207 8 H pz + 47 -0.620197 3 H px 154 0.616771 8 H px + 124 0.147686 7 Li px 68 -0.145857 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.873101D+00 + MO Center= 4.0D-02, 1.6D+00, 4.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.287304 6 Li s 14 4.205592 1 Li s + 152 -0.938323 8 H py 42 0.930135 3 H s + 45 0.927538 3 H py 94 0.929056 6 Li s + 149 -0.923900 8 H s 6 -0.870667 1 Li s + 48 -0.867809 3 H py 155 0.857592 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.293627D+00 + MO Center= -6.5D-04, -2.5D-02, 9.4D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.425606 5 Li s 123 2.428124 7 Li s + 94 -1.702487 6 Li s 6 -1.682648 1 Li s + 60 -0.879397 5 Li s 118 -0.880355 7 Li s + 61 0.766481 5 Li s 119 0.767306 7 Li s + 1 0.748829 1 Li s 89 0.751124 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333850D+00 + MO Center= -2.3D-02, -1.2D+00, -2.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.337147 1 Li s 94 -3.329734 6 Li s + 14 -2.109678 1 Li s 102 2.105289 6 Li s + 1 -1.165934 1 Li s 89 1.164517 6 Li s + 2 1.056938 1 Li s 98 1.062045 6 Li s + 10 -1.051620 1 Li s 90 -1.055926 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.340008D+00 + MO Center= 1.4D-02, 8.3D-01, 1.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.102431 5 Li s 123 -3.100685 7 Li s + 60 -1.147754 5 Li s 118 1.147326 7 Li s + 61 0.984910 5 Li s 119 -0.984570 7 Li s + 80 -0.724461 5 Li dyy 138 0.724082 7 Li dyy + 77 -0.695769 5 Li dxx 82 -0.697210 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398426D+00 + MO Center= -7.3D-03, -3.8D-01, -9.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.489574 1 Li s 94 2.483125 6 Li s + 65 2.102078 5 Li s 123 2.100591 7 Li s + 1 -0.871873 1 Li s 89 -0.871733 6 Li s + 60 -0.732055 5 Li s 118 -0.731635 7 Li s + 27 -0.699344 1 Li dyy 115 -0.701687 6 Li dyy + + Vector 156 Occ=0.000000D+00 E= 4.736845D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.758848 3 H s 148 -1.760936 8 H s + 42 1.367944 3 H s 149 -1.368953 8 H s + 47 1.094896 3 H px 154 1.099011 8 H px + 102 1.092100 6 Li s 49 1.077491 3 H pz + 156 1.082414 8 H pz 14 -1.070820 1 Li s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283870D+00 - MO Center= -1.1D+00, 8.2D-01, 1.2D+00, r^2= 7.5D-01 + Vector 1 Occ=1.000000D+00 E=-2.283589D+00 + MO Center= -5.1D-01, 8.2D-01, 5.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.605504 7 Li s 119 0.391286 7 Li s + 118 0.520159 7 Li s 60 0.338634 5 Li s + 119 0.336502 7 Li s 61 0.219448 5 Li s + 123 0.060557 7 Li s 144 -0.043129 7 Li dyy + 146 -0.041700 7 Li dzz 141 -0.041356 7 Li dxx + 65 0.036111 5 Li s 83 -0.026081 5 Li dxx - Vector 2 Occ=1.000000D+00 E=-2.283802D+00 - MO Center= 1.2D+00, 8.3D-01, -1.2D+00, r^2= 7.5D-01 + Vector 2 Occ=1.000000D+00 E=-2.283559D+00 + MO Center= 5.3D-01, 8.2D-01, -5.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.605570 5 Li s 61 0.390972 5 Li s + 60 0.520321 5 Li s 118 -0.338884 7 Li s + 61 0.335754 5 Li s 119 -0.218297 7 Li s + 65 0.068027 5 Li s 86 -0.047882 5 Li dyy + 123 -0.047621 7 Li s 83 -0.043600 5 Li dxx + 88 -0.043304 5 Li dzz 144 0.033131 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.267535D+00 - MO Center= -5.0D-01, -1.2D+00, -5.0D-01, r^2= 1.4D+00 + Vector 3 Occ=1.000000D+00 E=-2.267165D+00 + MO Center= -1.9D-01, -1.2D+00, -2.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.538074 1 Li s 2 0.347620 1 Li s - 89 0.308137 6 Li s 90 0.200508 6 Li s + 1 0.476643 1 Li s 89 0.396448 6 Li s + 2 0.308389 1 Li s 90 0.257079 6 Li s + 6 0.067691 1 Li s 94 0.061526 6 Li s + 24 -0.041454 1 Li dxx 29 -0.041452 1 Li dzz + 27 -0.040725 1 Li dyy 115 -0.034018 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.266867D+00 - MO Center= 4.5D-01, -1.2D+00, 4.4D-01, r^2= 1.4D+00 + Vector 4 Occ=1.000000D+00 E=-2.266549D+00 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.538666 6 Li s 90 0.345449 6 Li s - 1 -0.309164 1 Li s 102 0.198872 6 Li s - 2 -0.196850 1 Li s 14 -0.197255 1 Li s + 89 0.477419 6 Li s 1 -0.397376 1 Li s + 90 0.305654 6 Li s 2 -0.253846 1 Li s + 14 -0.207738 1 Li s 102 0.208180 6 Li s + 98 0.069312 6 Li s 10 -0.064161 1 Li s + 112 -0.049052 6 Li dxx 117 -0.048705 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.546239D-01 - MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 8.9D-01 + Vector 5 Occ=1.000000D+00 E=-6.543963D-01 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.242976 3 H s 148 0.243140 8 H s - 40 0.191243 3 H s 147 0.191170 8 H s - 42 0.185073 3 H s 149 0.183875 8 H s + 41 0.242883 3 H s 148 0.242968 8 H s + 40 0.191355 3 H s 147 0.191262 8 H s + 42 0.185239 3 H s 149 0.184067 8 H s + 69 0.080565 5 Li s 127 0.080558 7 Li s + 65 0.077829 5 Li s 123 0.077827 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.674629D-01 - MO Center= -1.7D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.680465D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242867 2 H s 52 0.242765 4 H s - 31 0.185129 2 H s 51 0.185046 4 H s - 6 0.173238 1 Li s 94 0.172180 6 Li s + 32 0.243641 2 H s 52 0.243767 4 H s + 31 0.185080 2 H s 51 0.185176 4 H s + 6 0.172313 1 Li s 94 0.171747 6 Li s + 30 0.148636 2 H s 50 0.148716 4 H s + 65 0.104024 5 Li s 123 0.103961 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.194193D-01 - MO Center= -1.7D-02, -8.6D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.200895D-01 + MO Center= -1.7D-02, -8.5D-01, -2.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.265182 2 H s 52 -0.265264 4 H s - 31 0.209223 2 H s 51 -0.209294 4 H s - 30 0.163176 2 H s 50 -0.163232 4 H s + 32 0.264768 2 H s 52 -0.264654 4 H s + 31 0.209212 2 H s 51 -0.209124 4 H s + 30 0.163385 2 H s 50 -0.163321 4 H s + 65 -0.132305 5 Li s 123 0.132347 7 Li s + 73 -0.068147 5 Li s 131 0.068116 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.439555D-01 - MO Center= -9.3D-04, 2.9D-01, 9.1D-04, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.434582D-01 + MO Center= 1.9D-03, 2.8D-01, 3.3D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.906409 6 Li s 14 0.887638 1 Li s - 42 0.318183 3 H s 149 -0.316964 8 H s - 10 0.272600 1 Li s 98 -0.273698 6 Li s - 6 0.256303 1 Li s 94 -0.254375 6 Li s + 102 -0.922818 6 Li s 14 0.907900 1 Li s + 42 0.317472 3 H s 149 -0.316370 8 H s + 10 0.274237 1 Li s 98 -0.275405 6 Li s + 6 0.256738 1 Li s 94 -0.255536 6 Li s + 43 0.124697 3 H s 66 -0.123252 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.194544D-01 - MO Center= -2.0D-02, -9.1D-01, -2.0D-02, r^2= 1.4D+01 + Vector 9 Occ=0.000000D+00 E=-1.196906D-01 + MO Center= -2.3D-02, -1.2D+00, -2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.261443 6 Li s 14 0.244770 1 Li s - 10 0.239689 1 Li s 98 0.231693 6 Li s - 33 0.177889 2 H s 53 0.177980 4 H s - 73 -0.161493 5 Li s 131 -0.160604 7 Li s + 102 0.289103 6 Li s 14 0.279692 1 Li s + 10 0.255526 1 Li s 98 0.249221 6 Li s + 73 -0.194144 5 Li s 131 -0.194461 7 Li s + 33 0.177686 2 H s 53 0.177740 4 H s + 32 -0.143481 2 H s 52 -0.143575 4 H s - Vector 10 Occ=0.000000D+00 E=-1.160065D-01 - MO Center= -1.7D-02, -7.3D-01, -1.1D-02, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.160698D-01 + MO Center= -7.3D-03, -4.7D-01, -8.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.390858 5 Li s 131 -0.392638 7 Li s - 14 0.385360 1 Li s 69 -0.370147 5 Li s - 102 0.371404 6 Li s 127 -0.371975 7 Li s - 123 -0.349993 7 Li s 65 -0.348244 5 Li s - 10 0.242516 1 Li s 98 0.240419 6 Li s + 73 -0.380060 5 Li s 131 -0.380373 7 Li s + 14 0.364982 1 Li s 69 -0.360996 5 Li s + 127 -0.361188 7 Li s 102 0.352260 6 Li s + 65 -0.349649 5 Li s 123 -0.349808 7 Li s + 10 0.224310 1 Li s 98 0.221948 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.102422D-01 - MO Center= 4.3D-02, 1.5D+00, 3.8D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.101739D-01 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.725378 5 Li s 131 -0.723813 7 Li s - 69 0.494470 5 Li s 127 -0.493138 7 Li s - 65 0.463343 5 Li s 123 -0.462127 7 Li s - 32 0.188525 2 H s 52 -0.188830 4 H s - 33 0.153400 2 H s 53 -0.153068 4 H s + 73 0.727683 5 Li s 131 -0.727226 7 Li s + 69 0.488413 5 Li s 127 -0.488253 7 Li s + 65 0.462409 5 Li s 123 -0.462260 7 Li s + 32 0.188647 2 H s 52 -0.188652 4 H s + 33 0.152227 2 H s 53 -0.152354 4 H s - Vector 12 Occ=0.000000D+00 E=-8.746903D-02 - MO Center= -2.1D-02, -2.1D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.723128D-02 + MO Center= -1.7D-02, -2.1D-01, -1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.214069 1 Li pz 97 0.212629 6 Li pz - 7 0.210619 1 Li px 95 -0.209248 6 Li px - 13 -0.175959 1 Li pz 101 0.175228 6 Li pz - 11 0.173074 1 Li px 99 -0.172499 6 Li px - 124 0.162506 7 Li px 68 -0.159806 5 Li pz + 9 -0.213785 1 Li pz 97 0.212816 6 Li pz + 7 0.210377 1 Li px 95 -0.209409 6 Li px + 13 -0.176602 1 Li pz 101 0.175981 6 Li pz + 11 0.173788 1 Li px 99 -0.173145 6 Li px + 124 0.162334 7 Li px 66 -0.159379 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.413374D-02 - MO Center= -2.4D-01, -1.2D+00, -2.5D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.373672D-02 + MO Center= -1.7D-01, -1.2D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.704896 1 Li s 102 -1.308172 6 Li s - 10 0.967859 1 Li s 98 -0.905633 6 Li s - 43 -0.843329 3 H s 150 0.783568 8 H s - 42 -0.353926 3 H s 6 0.328956 1 Li s - 149 0.330056 8 H s 94 -0.284618 6 Li s + 14 1.671793 1 Li s 102 -1.413333 6 Li s + 10 0.970772 1 Li s 98 -0.932618 6 Li s + 43 -0.836164 3 H s 150 0.799583 8 H s + 42 -0.350749 3 H s 149 0.335743 8 H s + 6 0.322236 1 Li s 94 -0.295130 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.200511D-02 - MO Center= 2.3D-01, 2.6D-01, 2.3D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.160917D-02 + MO Center= 1.5D-01, 2.6D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 1.846566 6 Li s 73 -1.668086 5 Li s - 131 -1.665555 7 Li s 14 1.461107 1 Li s - 33 -0.480990 2 H s 53 -0.480627 4 H s - 98 0.436294 6 Li s 150 -0.399458 8 H s - 16 0.285552 1 Li py 69 0.284872 5 Li s + 102 1.831701 6 Li s 73 -1.716179 5 Li s + 131 -1.715701 7 Li s 14 1.576358 1 Li s + 33 -0.481183 2 H s 53 -0.481345 4 H s + 98 0.389547 6 Li s 150 -0.363897 8 H s + 16 0.294150 1 Li py 104 0.294417 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.266821D-02 - MO Center= -7.5D-03, 1.9D+00, 1.1D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.262844D-02 + MO Center= 7.1D-02, 1.9D+00, 2.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.550008 1 Li s 98 0.523589 6 Li s - 129 0.339046 7 Li py 71 0.331386 5 Li py - 69 -0.294884 5 Li s 33 -0.282660 2 H s - 6 0.280150 1 Li s 53 -0.279740 4 H s - 94 0.275261 6 Li s 127 -0.269829 7 Li s + 10 0.543807 1 Li s 98 0.521105 6 Li s + 71 0.335468 5 Li py 129 0.334478 7 Li py + 53 -0.285240 4 H s 6 0.282399 1 Li s + 33 -0.283643 2 H s 94 0.278143 6 Li s + 127 -0.275558 7 Li s 69 -0.263646 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.219803D-02 - MO Center= 4.5D-02, -1.2D+00, -7.1D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.241551D-02 + MO Center= -3.7D-02, -1.1D+00, 9.2D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.691049 7 Li s 69 0.680731 5 Li s - 123 -0.309359 7 Li s 65 0.304759 5 Li s - 75 0.305976 5 Li py 133 -0.298148 7 Li py - 72 0.211008 5 Li pz 70 -0.202518 5 Li px - 128 -0.200759 7 Li px 130 0.199452 7 Li pz + 69 0.698326 5 Li s 127 -0.693772 7 Li s + 65 0.308114 5 Li s 133 -0.307785 7 Li py + 123 -0.306135 7 Li s 75 0.303122 5 Li py + 72 0.210428 5 Li pz 128 -0.209221 7 Li px + 130 0.207024 7 Li pz 70 -0.201783 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.053689D-02 - MO Center= -8.5D-02, 1.4D+00, -7.4D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.029503D-02 + MO Center= -4.0D-02, 1.4D+00, -3.2D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.275614 6 Li s 14 11.212939 1 Li s - 15 1.504374 1 Li px 17 1.482944 1 Li pz - 103 1.476555 6 Li px 105 1.450194 6 Li pz - 98 -1.430423 6 Li s 10 1.419206 1 Li s - 132 0.681331 7 Li px 74 0.668749 5 Li px + 102 -11.092233 6 Li s 14 11.034719 1 Li s + 98 -1.472534 6 Li s 10 1.461856 1 Li s + 15 1.467790 1 Li px 17 1.446751 1 Li pz + 103 1.446248 6 Li px 105 1.420229 6 Li pz + 132 0.674515 7 Li px 74 0.665200 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.924715D-02 - MO Center= 6.1D-02, -1.2D+00, 5.7D-02, r^2= 6.7D+01 + Vector 18 Occ=0.000000D+00 E=-4.906697D-02 + MO Center= 2.6D-02, -1.3D+00, 1.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.524888 5 Li s 131 2.519920 7 Li s - 102 -1.935830 6 Li s 14 -1.395321 1 Li s - 104 -0.758985 6 Li py 16 -0.689898 1 Li py - 103 0.546888 6 Li px 105 0.534734 6 Li pz - 15 -0.502518 1 Li px 17 -0.497831 1 Li pz + 73 2.588753 5 Li s 131 2.590572 7 Li s + 102 -1.881993 6 Li s 14 -1.582093 1 Li s + 104 -0.765015 6 Li py 16 -0.708920 1 Li py + 103 0.525635 6 Li px 15 -0.512652 1 Li px + 105 0.513203 6 Li pz 17 -0.508226 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.269073D-02 - MO Center= -3.7D-01, 3.6D+00, 5.3D-01, r^2= 6.1D+01 + Vector 19 Occ=0.000000D+00 E=-4.253821D-02 + MO Center= 5.9D-02, 3.7D+00, 1.0D-01, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 7.689163 7 Li s 73 -6.078694 5 Li s - 134 -1.680606 7 Li pz 133 -1.669595 7 Li py - 132 1.588497 7 Li px 75 1.465397 5 Li py - 74 1.400311 5 Li px 76 -1.366568 5 Li pz - 14 -0.827896 1 Li s 102 -0.796895 6 Li s + 131 -6.870066 7 Li s 73 6.829218 5 Li s + 75 -1.567276 5 Li py 133 1.557594 7 Li py + 134 1.559127 7 Li pz 74 -1.521172 5 Li px + 76 1.480943 5 Li pz 132 -1.470441 7 Li px + 127 -0.417133 7 Li s 69 0.415029 5 Li s - Vector 20 Occ=0.000000D+00 E=-4.266878D-02 - MO Center= 3.6D-01, -3.0D+00, -5.2D-01, r^2= 6.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.251570D-02 + MO Center= -5.3D-02, -2.9D+00, -9.1D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -9.376654 5 Li s 14 8.996775 1 Li s - 102 8.607376 6 Li s 131 -8.064794 7 Li s - 16 2.295195 1 Li py 104 2.283526 6 Li py - 74 1.474320 5 Li px 76 -1.435577 5 Li pz - 75 1.346713 5 Li py 134 1.212193 7 Li pz + 14 9.091140 1 Li s 73 -8.877037 5 Li s + 102 8.814611 6 Li s 131 -8.847517 7 Li s + 16 2.305228 1 Li py 104 2.309751 6 Li py + 134 1.374334 7 Li pz 74 1.354479 5 Li px + 76 -1.320833 5 Li pz 132 -1.298282 7 Li px - Vector 21 Occ=0.000000D+00 E=-3.866195D-02 - MO Center= -1.1D-01, -2.0D+00, -1.2D-01, r^2= 4.3D+01 + Vector 21 Occ=0.000000D+00 E=-3.865914D-02 + MO Center= -8.4D-02, -2.0D+00, -9.2D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.709454 5 Li s 131 -11.693900 7 Li s - 75 -2.682692 5 Li py 133 2.672045 7 Li py - 17 2.198043 1 Li pz 15 -2.163052 1 Li px - 105 2.144518 6 Li pz 103 -2.106248 6 Li px - 134 0.618204 7 Li pz 74 -0.596373 5 Li px + 73 12.008130 5 Li s 131 -11.997997 7 Li s + 75 -2.688761 5 Li py 133 2.680658 7 Li py + 17 2.199491 1 Li pz 15 -2.163186 1 Li px + 105 2.160579 6 Li pz 103 -2.122551 6 Li px + 134 0.689393 7 Li pz 74 -0.667765 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.763714D-02 - MO Center= 4.6D-02, 6.6D-01, 4.8D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.737226D-02 + MO Center= 3.2D-02, 6.7D-01, 3.5D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -1.158441 7 Li px 74 1.152291 5 Li px - 76 1.136793 5 Li pz 134 -1.130531 7 Li pz - 105 -0.301795 6 Li pz 103 0.295315 6 Li px - 17 0.220773 1 Li pz 15 -0.210135 1 Li px - 73 -0.182209 5 Li s 13 -0.174965 1 Li pz + 132 -1.156450 7 Li px 74 1.147063 5 Li px + 76 1.138374 5 Li pz 134 -1.128850 7 Li pz + 105 -0.281893 6 Li pz 103 0.277462 6 Li px + 17 0.226330 1 Li pz 15 -0.222780 1 Li px + 13 -0.173965 1 Li pz 11 0.171153 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.727518D-02 - MO Center= -2.7D-01, 1.0D+00, -2.6D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.697473D-02 + MO Center= -1.7D-01, 1.0D+00, -1.6D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.264108 1 Li s 73 -6.329206 5 Li s - 131 -6.327380 7 Li s 102 5.358184 6 Li s - 75 1.797348 5 Li py 133 1.787898 7 Li py - 15 1.587876 1 Li px 17 1.567384 1 Li pz - 103 -1.224911 6 Li px 105 -1.199916 6 Li pz + 14 7.365969 1 Li s 73 -6.748569 5 Li s + 131 -6.753136 7 Li s 102 6.101866 6 Li s + 75 1.871116 5 Li py 133 1.861422 7 Li py + 15 1.564192 1 Li px 17 1.544084 1 Li pz + 103 -1.318182 6 Li px 105 -1.292811 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.659610D-02 - MO Center= 2.4D-01, -3.1D+00, 2.2D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.632377D-02 + MO Center= 1.3D-01, -3.1D+00, 1.1D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.900998 6 Li s 14 -11.715260 1 Li s - 104 2.312563 6 Li py 103 -2.242720 6 Li px - 105 -2.195597 6 Li pz 15 -2.084201 1 Li px - 17 -2.057462 1 Li pz 16 -2.003183 1 Li py - 150 -0.719762 8 H s 98 0.688352 6 Li s + 102 -12.601070 6 Li s 14 11.777670 1 Li s + 104 -2.285117 6 Li py 103 2.185863 6 Li px + 105 2.135941 6 Li pz 15 2.105497 1 Li px + 17 2.079733 1 Li pz 16 2.010904 1 Li py + 150 0.727096 8 H s 43 -0.695867 3 H s - Vector 25 Occ=0.000000D+00 E=-3.089114D-02 - MO Center= 6.6D-03, -1.2D+00, -2.9D-04, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.068746D-02 + MO Center= -8.3D-03, -1.2D+00, -1.3D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.458578 6 Li pz 17 -4.361169 1 Li pz - 103 -4.379008 6 Li px 15 4.296281 1 Li px - 74 3.008824 5 Li px 132 -3.006752 7 Li px - 76 2.955415 5 Li pz 134 -2.965555 7 Li pz - 101 0.321775 6 Li pz 13 -0.318424 1 Li pz + 105 4.446676 6 Li pz 17 -4.383926 1 Li pz + 103 -4.371421 6 Li px 15 4.317314 1 Li px + 74 2.996550 5 Li px 132 -2.971897 7 Li px + 134 -2.950023 7 Li pz 76 2.922337 5 Li pz + 101 0.332023 6 Li pz 13 -0.327620 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.037031D-02 - MO Center= 1.4D-02, 1.8D+00, 1.1D-01, r^2= 6.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.018996D-02 + MO Center= 6.0D-02, 1.7D+00, 5.3D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.044270 1 Li s 73 -13.693185 5 Li s - 102 13.423480 6 Li s 131 -13.428968 7 Li s - 75 2.981383 5 Li py 133 2.994109 7 Li py - 104 2.085266 6 Li py 16 1.978003 1 Li py - 98 -1.124857 6 Li s 10 -1.119162 1 Li s + 14 14.124595 1 Li s 73 -13.751726 5 Li s + 102 13.766804 6 Li s 131 -13.784880 7 Li s + 75 3.016645 5 Li py 133 3.004976 7 Li py + 104 2.130735 6 Li py 16 2.021563 1 Li py + 10 -1.140345 1 Li s 98 -1.128977 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.003984D-02 - MO Center= -2.9D-03, -4.9D-01, -7.0D-03, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.975563D-02 + MO Center= -6.8D-03, -5.1D-01, -9.3D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.866589 1 Li py 104 5.636826 6 Li py - 14 5.461872 1 Li s 102 -5.405205 6 Li s - 103 3.643768 6 Li px 105 3.605383 6 Li pz - 15 3.434731 1 Li px 17 3.358526 1 Li pz - 74 -2.716690 5 Li px 132 -2.723052 7 Li px + 14 5.966966 1 Li s 102 -5.909347 6 Li s + 16 -5.873141 1 Li py 104 5.618099 6 Li py + 103 3.696007 6 Li px 105 3.662541 6 Li pz + 15 3.493155 1 Li px 17 3.411398 1 Li pz + 74 -2.696660 5 Li px 132 -2.705905 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.955806D-02 - MO Center= 5.6D-02, 3.3D-01, -3.2D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.941532D-02 + MO Center= 7.6D-03, 3.1D-01, 2.4D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.187803 7 Li s 73 18.067612 5 Li s - 76 4.187293 5 Li pz 132 -4.118341 7 Li px - 134 4.126146 7 Li pz 74 -4.063757 5 Li px - 133 -1.216556 7 Li py 75 1.205294 5 Li py - 127 0.726474 7 Li s 69 -0.721950 5 Li s + 73 18.541639 5 Li s 131 -18.503864 7 Li s + 76 4.226294 5 Li pz 132 -4.153917 7 Li px + 134 4.147941 7 Li pz 74 -4.090419 5 Li px + 133 -1.126512 7 Li py 75 1.076873 5 Li py + 69 -0.734134 5 Li s 127 0.734163 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.638079D-02 - MO Center= 1.4D-02, 1.3D+00, 1.6D-02, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.651304D-02 + MO Center= 2.0D-02, 1.4D+00, 2.7D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -24.206382 5 Li s 102 24.070448 6 Li s - 131 -24.181219 7 Li s 14 23.217060 1 Li s - 75 4.763840 5 Li py 133 4.723562 7 Li py - 104 3.267910 6 Li py 16 3.189782 1 Li py - 134 3.172731 7 Li pz 74 3.100762 5 Li px + 73 -25.903939 5 Li s 131 -25.904532 7 Li s + 102 25.580841 6 Li s 14 25.191325 1 Li s + 75 4.995625 5 Li py 133 4.963040 7 Li py + 104 3.597406 6 Li py 16 3.531291 1 Li py + 134 3.348299 7 Li pz 74 3.272326 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.124766D-02 - MO Center= -2.0D-02, 2.5D-01, -1.8D-02, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.099563D-02 + MO Center= -8.8D-03, 2.4D-01, -7.4D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 100.894021 1 Li s 102 -100.538321 6 Li s - 15 12.615487 1 Li px 17 12.450865 1 Li pz - 103 12.356645 6 Li px 105 12.128053 6 Li pz - 104 -6.906007 6 Li py 16 6.125068 1 Li py - 74 3.418677 5 Li px 132 3.387519 7 Li px + 14 102.163127 1 Li s 102 -102.159431 6 Li s + 15 12.736764 1 Li px 17 12.564088 1 Li pz + 103 12.504686 6 Li px 105 12.268891 6 Li pz + 104 -7.037920 6 Li py 16 6.110444 1 Li py + 74 3.412581 5 Li px 132 3.415044 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.771097D-02 - MO Center= -3.6D-02, -3.3D+00, -4.0D-03, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-1.796229D-02 + MO Center= -3.9D-02, -3.3D+00, -5.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.417219 6 Li s 73 -41.374998 5 Li s - 14 39.964198 1 Li s 131 -39.879744 7 Li s - 104 8.208424 6 Li py 16 7.739945 1 Li py - 75 5.921115 5 Li py 133 5.615581 7 Li py - 15 4.147323 1 Li px 105 -4.069585 6 Li pz + 102 41.282314 6 Li s 14 40.161859 1 Li s + 73 -40.092879 5 Li s 131 -40.165501 7 Li s + 104 8.126897 6 Li py 16 7.742199 1 Li py + 75 5.651298 5 Li py 133 5.627185 7 Li py + 15 4.150203 1 Li px 17 4.131270 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.734030D-02 - MO Center= -2.4D-02, -1.6D+00, -7.7D-02, r^2= 7.0D+01 + Vector 32 Occ=0.000000D+00 E=-1.754866D-02 + MO Center= -3.6D-02, -1.3D+00, -4.0D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -40.791387 7 Li s 73 39.458077 5 Li s - 133 7.542407 7 Li py 75 -7.390019 5 Li py - 17 5.067906 1 Li pz 103 -4.938351 6 Li px - 15 -4.863668 1 Li px 105 4.875807 6 Li pz - 134 3.859473 7 Li pz 74 -3.646995 5 Li px + 73 42.977060 5 Li s 131 -42.909362 7 Li s + 75 -7.777161 5 Li py 133 7.726395 7 Li py + 17 5.135909 1 Li pz 105 5.098036 6 Li pz + 15 -5.057518 1 Li px 103 -5.007196 6 Li px + 134 4.279385 7 Li pz 74 -4.182657 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.187874D-02 - MO Center= -1.5D-02, 4.7D-01, -1.1D-02, r^2= 7.1D+01 + Vector 33 Occ=0.000000D+00 E=-1.221598D-02 + MO Center= -1.2D-02, 1.8D-01, -1.0D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.713595 5 Li s 131 -41.820928 7 Li s - 134 7.080146 7 Li pz 76 6.981933 5 Li pz - 74 -6.939769 5 Li px 132 -6.901527 7 Li px - 75 -3.932811 5 Li py 133 3.877460 7 Li py - 69 2.336338 5 Li s 127 -2.337320 7 Li s + 73 38.291599 5 Li s 131 -38.276453 7 Li s + 134 6.751956 7 Li pz 74 -6.631083 5 Li px + 76 6.654445 5 Li pz 132 -6.562793 7 Li px + 75 -3.330148 5 Li py 133 3.260566 7 Li py + 69 2.352318 5 Li s 127 -2.351605 7 Li s - Vector 34 Occ=0.000000D+00 E=-8.755951D-03 - MO Center= -7.9D-02, -4.8D-01, -7.8D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.582923D-03 + MO Center= -5.6D-02, -4.5D-01, -5.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.833122 1 Li s 102 -8.983597 6 Li s - 150 -6.359507 8 H s 43 6.212611 3 H s - 10 -3.863192 1 Li s 98 3.455053 6 Li s - 16 2.296177 1 Li py 104 -2.014510 6 Li py - 12 -1.448531 1 Li py 100 1.410086 6 Li py + 14 10.649207 1 Li s 102 -9.515405 6 Li s + 150 -6.378512 8 H s 43 6.272246 3 H s + 10 -3.846372 1 Li s 98 3.514146 6 Li s + 16 2.187003 1 Li py 104 -2.049079 6 Li py + 12 -1.424800 1 Li py 100 1.407882 6 Li py - Vector 35 Occ=0.000000D+00 E=-5.205978D-03 - MO Center= 1.8D-02, 1.6D-01, 1.8D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-4.980609D-03 + MO Center= 1.2D-03, 1.6D-01, 2.5D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.719855 6 Li pz 103 -3.669943 6 Li px - 17 -3.644524 1 Li pz 15 3.619106 1 Li px - 74 2.930779 5 Li px 134 -2.857307 7 Li pz - 132 -2.828478 7 Li px 76 2.751893 5 Li pz - 99 1.373483 6 Li px 101 -1.377970 6 Li pz + 105 3.752325 6 Li pz 17 -3.700836 1 Li pz + 103 -3.694730 6 Li px 15 3.648171 1 Li px + 74 2.896568 5 Li px 132 -2.846669 7 Li px + 134 -2.844934 7 Li pz 76 2.794563 5 Li pz + 101 -1.381817 6 Li pz 99 1.362599 6 Li px - Vector 36 Occ=0.000000D+00 E=-4.849695D-03 - MO Center= 4.1D-02, 1.2D-01, 4.7D-02, r^2= 5.2D+01 + Vector 36 Occ=0.000000D+00 E=-4.721067D-03 + MO Center= 3.9D-02, 1.7D-01, 3.3D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.600757 1 Li s 73 -21.888546 5 Li s - 131 -21.915156 7 Li s 102 21.228535 6 Li s - 98 -6.889214 6 Li s 10 -6.469039 1 Li s - 33 4.456764 2 H s 53 4.464310 4 H s - 104 4.194164 6 Li py 16 3.965748 1 Li py + 14 21.417987 1 Li s 73 -20.888737 5 Li s + 131 -20.872941 7 Li s 102 20.359342 6 Li s + 98 -6.901272 6 Li s 10 -6.621131 1 Li s + 33 4.522641 2 H s 53 4.512989 4 H s + 104 4.005707 6 Li py 69 3.916857 5 Li s - Vector 37 Occ=0.000000D+00 E=-3.449677D-03 - MO Center= 3.7D-02, 2.0D+00, 5.5D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-3.265111D-03 + MO Center= 4.5D-02, 2.0D+00, 6.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.829429 5 Li s 127 -7.837333 7 Li s - 33 4.094733 2 H s 53 -4.066613 4 H s - 71 -2.887187 5 Li py 129 2.867628 7 Li py - 130 2.352649 7 Li pz 70 -2.299481 5 Li px - 72 2.202048 5 Li pz 128 -2.183198 7 Li px + 69 7.775642 5 Li s 127 -7.787489 7 Li s + 33 4.095366 2 H s 53 -4.107436 4 H s + 71 -2.882614 5 Li py 129 2.860985 7 Li py + 131 2.484358 7 Li s 73 -2.440039 5 Li s + 130 2.343021 7 Li pz 70 -2.289770 5 Li px - Vector 38 Occ=0.000000D+00 E=-1.078485D-03 - MO Center= -3.3D-03, 3.0D-01, -1.6D-02, r^2= 4.7D+01 + Vector 38 Occ=0.000000D+00 E=-9.553219D-04 + MO Center= 1.0D-03, 2.9D-01, 2.2D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.543889 5 Li s 127 5.504531 7 Li s - 14 3.183990 1 Li s 53 -2.909908 4 H s - 33 -2.890038 2 H s 73 -2.420737 5 Li s - 131 -2.396902 7 Li s 102 2.271322 6 Li s - 43 -2.072972 3 H s 150 -1.953933 8 H s + 69 5.481540 5 Li s 127 5.477298 7 Li s + 14 3.181362 1 Li s 33 -2.967309 2 H s + 53 -2.968986 4 H s 102 2.580310 6 Li s + 73 -2.555540 5 Li s 131 -2.567028 7 Li s + 43 -2.057128 3 H s 150 -1.963085 8 H s - Vector 39 Occ=0.000000D+00 E= 5.756015D-04 - MO Center= -3.9D-03, -3.3D-01, -7.1D-03, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 8.665287D-04 + MO Center= -6.8D-03, -3.4D-01, -8.7D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.003554 1 Li s 102 -10.849371 6 Li s - 16 -4.134353 1 Li py 104 3.897755 6 Li py - 103 3.746026 6 Li px 105 3.701712 6 Li pz - 15 3.614138 1 Li px 17 3.540436 1 Li pz - 98 2.387445 6 Li s 10 -2.212732 1 Li s + 14 12.203041 1 Li s 102 -12.215157 6 Li s + 16 -4.145917 1 Li py 103 3.915176 6 Li px + 105 3.871564 6 Li pz 104 3.851622 6 Li py + 15 3.775607 1 Li px 17 3.695603 1 Li pz + 98 2.293982 6 Li s 10 -2.161207 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.385248D-02 - MO Center= 7.1D-02, -2.9D-01, 6.9D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.417648D-02 + MO Center= 5.7D-02, -2.4D-01, 5.5D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.237870 1 Li s 102 -87.630672 6 Li s - 10 17.167688 1 Li s 98 -14.570382 6 Li s - 15 11.904952 1 Li px 17 11.753532 1 Li pz - 103 10.568384 6 Li px 105 10.365390 6 Li pz - 16 7.287426 1 Li py 104 -6.576431 6 Li py + 14 99.410808 1 Li s 102 -91.250769 6 Li s + 10 17.388189 1 Li s 98 -15.464149 6 Li s + 15 12.013524 1 Li px 17 11.858620 1 Li pz + 103 10.922285 6 Li px 105 10.713730 6 Li pz + 16 7.232439 1 Li py 104 -6.935486 6 Li py - Vector 41 Occ=0.000000D+00 E= 1.431737D-02 - MO Center= -9.3D-02, -1.9D+00, -1.0D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E= 1.443398D-02 + MO Center= -8.6D-02, -2.0D+00, -9.5D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 46.479958 6 Li s 73 -22.338426 5 Li s - 131 -22.346797 7 Li s 98 9.067155 6 Li s - 69 -6.956901 5 Li s 127 -6.953293 7 Li s - 104 5.199028 6 Li py 103 -5.112434 6 Li px - 105 -5.003806 6 Li pz 100 4.052269 6 Li py + 102 40.871499 6 Li s 73 -22.345535 5 Li s + 131 -22.342928 7 Li s 98 8.081477 6 Li s + 69 -6.960635 5 Li s 127 -6.958685 7 Li s + 14 4.855291 1 Li s 104 4.763059 6 Li py + 103 -4.437658 6 Li px 105 -4.342996 6 Li pz - Vector 42 Occ=0.000000D+00 E= 2.532781D-02 - MO Center= 4.2D-03, -4.1D-01, 2.0D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.551937D-02 + MO Center= 3.3D-03, -4.1D-01, 1.5D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.973874 6 Li pz 13 -0.965484 1 Li pz - 99 -0.960620 6 Li px 11 0.950524 1 Li px - 105 -0.901786 6 Li pz 17 0.887626 1 Li pz - 103 0.886959 6 Li px 15 -0.874861 1 Li px - 128 0.716147 7 Li px 72 -0.706615 5 Li pz + 101 0.978975 6 Li pz 13 -0.967855 1 Li pz + 99 -0.962310 6 Li px 11 0.953545 1 Li px + 105 -0.908004 6 Li pz 17 0.901863 1 Li pz + 103 0.894484 6 Li px 15 -0.886308 1 Li px + 128 0.710696 7 Li px 72 -0.699884 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.301640D-02 - MO Center= 7.2D-03, 1.1D+00, 1.7D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.315871D-02 + MO Center= 1.2D-02, 1.2D+00, 1.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.464760 5 Li s 131 -18.450238 7 Li s - 33 -4.019254 2 H s 53 4.013746 4 H s - 69 -3.856953 5 Li s 127 3.866472 7 Li s - 76 3.483179 5 Li pz 134 3.472169 7 Li pz - 74 -3.416826 5 Li px 132 -3.428016 7 Li px + 73 17.923797 5 Li s 131 -17.761153 7 Li s + 33 -4.068555 2 H s 53 4.044668 4 H s + 127 4.048718 7 Li s 69 -3.976287 5 Li s + 76 3.421549 5 Li pz 134 3.395615 7 Li pz + 74 -3.356282 5 Li px 132 -3.353485 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.354172D-02 - MO Center= 8.7D-03, 7.9D-01, 1.4D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.347105D-02 + MO Center= 1.5D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.741832 1 Li s 102 18.704533 6 Li s - 73 -18.527047 5 Li s 131 -18.543350 7 Li s - 69 -8.017000 5 Li s 127 -8.009898 7 Li s - 98 5.281499 6 Li s 10 5.214801 1 Li s - 104 3.344535 6 Li py 16 3.257494 1 Li py + 14 18.360446 1 Li s 102 18.295424 6 Li s + 131 -18.214907 7 Li s 73 -18.052108 5 Li s + 69 -7.999285 5 Li s 127 -7.958738 7 Li s + 98 5.282271 6 Li s 10 5.198192 1 Li s + 104 3.278133 6 Li py 71 3.215147 5 Li py - Vector 45 Occ=0.000000D+00 E= 3.745307D-02 - MO Center= -1.2D-02, -1.1D+00, -1.7D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.758880D-02 + MO Center= -2.1D-02, -1.2D+00, -2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.122695 1 Li s 102 -36.156625 6 Li s - 98 -8.909524 6 Li s 10 8.841833 1 Li s - 15 4.013130 1 Li px 17 3.957862 1 Li pz - 103 3.934094 6 Li px 105 3.861853 6 Li pz - 11 3.119917 1 Li px 13 3.080782 1 Li pz + 14 36.226205 1 Li s 102 -36.083516 6 Li s + 10 8.902463 1 Li s 98 -8.908839 6 Li s + 15 4.002071 1 Li px 17 3.946709 1 Li pz + 103 3.914971 6 Li px 105 3.844042 6 Li pz + 11 3.134409 1 Li px 13 3.095444 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.389287D-02 - MO Center= -2.2D-03, 2.3D-01, 2.2D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.371730D-02 + MO Center= 1.0D-02, 2.1D-01, 5.2D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 27.929709 5 Li s 131 -27.955667 7 Li s - 33 -6.047598 2 H s 53 6.037205 4 H s - 75 -4.212459 5 Li py 133 4.189585 7 Li py - 134 3.227323 7 Li pz 74 -3.155851 5 Li px - 76 3.042905 5 Li pz 132 -3.015014 7 Li px + 73 27.857809 5 Li s 131 -27.848238 7 Li s + 33 -6.200911 2 H s 53 6.205284 4 H s + 75 -4.187031 5 Li py 133 4.152532 7 Li py + 134 3.241020 7 Li pz 74 -3.171556 5 Li px + 76 3.054700 5 Li pz 132 -3.024087 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.549748D-02 - MO Center= 3.1D-02, 9.7D-01, 1.1D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.546839D-02 + MO Center= 1.5D-02, 9.5D-01, 2.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.130797 5 Li s 131 -4.964897 7 Li s - 14 4.890749 1 Li s 102 4.659904 6 Li s - 43 4.022676 3 H s 150 3.850567 8 H s - 71 -1.938977 5 Li py 129 -1.947039 7 Li py - 98 -1.840806 6 Li s 10 -1.735402 1 Li s + 131 -5.038318 7 Li s 73 -4.990498 5 Li s + 14 4.838783 1 Li s 102 4.626886 6 Li s + 43 3.979381 3 H s 150 3.834982 8 H s + 129 -1.939372 7 Li py 71 -1.927171 5 Li py + 98 -1.813094 6 Li s 10 -1.730466 1 Li s - Vector 48 Occ=0.000000D+00 E= 5.381421D-02 - MO Center= 9.8D-03, 1.9D-01, 1.0D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.387290D-02 + MO Center= 9.8D-03, 2.0D-01, 1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.508827 5 Li s 127 10.507015 7 Li s - 102 -8.103940 6 Li s 14 -6.866234 1 Li s - 73 6.170492 5 Li s 131 6.187543 7 Li s - 43 -3.160614 3 H s 150 -3.088000 8 H s - 33 -2.779312 2 H s 53 -2.785794 4 H s + 69 10.556519 5 Li s 127 10.554723 7 Li s + 102 -8.064238 6 Li s 14 -7.202530 1 Li s + 73 6.322842 5 Li s 131 6.322396 7 Li s + 43 -3.150554 3 H s 150 -3.090788 8 H s + 33 -2.893644 2 H s 53 -2.895598 4 H s - Vector 49 Occ=0.000000D+00 E= 6.654465D-02 - MO Center= -1.2D-01, -2.0D+00, -1.3D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.647032D-02 + MO Center= -7.4D-02, -2.0D+00, -8.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.812082 5 Li s 131 -9.801002 7 Li s - 69 -8.045018 5 Li s 127 8.033538 7 Li s - 33 3.231323 2 H s 53 -3.235628 4 H s - 13 -2.529992 1 Li pz 11 2.493143 1 Li px - 101 -2.383387 6 Li pz 99 2.345434 6 Li px + 73 9.713379 5 Li s 131 -9.707152 7 Li s + 69 -7.962011 5 Li s 127 7.958386 7 Li s + 33 3.230791 2 H s 53 -3.232517 4 H s + 13 -2.494703 1 Li pz 11 2.455956 1 Li px + 101 -2.424586 6 Li pz 99 2.385525 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.047098D-02 - MO Center= 4.4D-02, -1.7D-01, 9.2D-02, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.065572D-02 + MO Center= 2.1D-02, -1.7D-01, 3.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.287657 6 Li px 105 -2.236746 6 Li pz - 99 -2.213269 6 Li px 17 2.166685 1 Li pz - 101 2.145733 6 Li pz 13 -2.060914 1 Li pz - 15 -2.043913 1 Li px 11 1.926043 1 Li px - 132 1.735297 7 Li px 128 -1.716027 7 Li px + 103 2.231001 6 Li px 105 -2.239062 6 Li pz + 17 2.192989 1 Li pz 101 2.141007 6 Li pz + 15 -2.129002 1 Li px 99 -2.138928 6 Li px + 13 -2.084634 1 Li pz 11 2.018394 1 Li px + 132 1.692013 7 Li px 128 -1.673960 7 Li px - Vector 51 Occ=0.000000D+00 E= 7.070242D-02 - MO Center= 9.7D-04, -2.1D-01, -4.8D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.078646D-02 + MO Center= -1.5D-02, -2.3D-01, -3.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.733744 1 Li s 102 -29.410609 6 Li s - 10 -21.003288 1 Li s 98 20.987834 6 Li s - 11 -3.542653 1 Li px 100 3.531634 6 Li py - 13 -3.444645 1 Li pz 99 -3.404175 6 Li px - 101 -3.398088 6 Li pz 12 -3.309805 1 Li py + 14 30.085812 1 Li s 102 -29.875208 6 Li s + 10 -21.344578 1 Li s 98 21.295575 6 Li s + 11 -3.596506 1 Li px 13 -3.536429 1 Li pz + 100 3.542881 6 Li py 99 -3.479974 6 Li px + 101 -3.426948 6 Li pz 12 -3.301891 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.617407D-02 - MO Center= -4.4D-03, -9.2D-01, -7.9D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.619149D-02 + MO Center= -8.6D-03, -8.9D-01, -1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.461463 2 H s 53 8.459268 4 H s - 102 -6.531803 6 Li s 73 5.934917 5 Li s - 131 5.907065 7 Li s 14 -5.559314 1 Li s - 69 -3.146346 5 Li s 127 -3.138005 7 Li s - 67 1.731621 5 Li py 125 1.731146 7 Li py + 33 8.676484 2 H s 53 8.678018 4 H s + 102 -5.366309 6 Li s 73 4.905408 5 Li s + 131 4.886019 7 Li s 14 -4.679305 1 Li s + 69 -2.168428 5 Li s 127 -2.163850 7 Li s + 67 1.726802 5 Li py 125 1.727186 7 Li py - Vector 53 Occ=0.000000D+00 E= 7.880007D-02 - MO Center= -3.0D-02, -4.3D-01, -3.0D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.884873D-02 + MO Center= -2.1D-02, -4.4D-01, -2.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.348402 6 Li s 73 -21.151264 5 Li s - 131 -21.178002 7 Li s 14 20.156965 1 Li s - 69 19.197013 5 Li s 127 19.195945 7 Li s - 98 -19.083303 6 Li s 10 -17.411788 1 Li s - 150 -6.790241 8 H s 43 -6.730463 3 H s + 102 21.849583 6 Li s 73 -21.100039 5 Li s + 131 -21.112163 7 Li s 14 20.545038 1 Li s + 69 19.356580 5 Li s 127 19.358506 7 Li s + 98 -18.792618 6 Li s 10 -17.788517 1 Li s + 43 -6.721886 3 H s 150 -6.658536 8 H s - Vector 54 Occ=0.000000D+00 E= 7.992786D-02 - MO Center= -1.4D-03, -1.1D+00, -6.9D-03, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.028229D-02 + MO Center= -7.5D-03, -1.1D+00, -1.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.267495 1 Li s 102 -14.071839 6 Li s - 10 -10.950573 1 Li s 98 8.213700 6 Li s - 43 -3.606196 3 H s 15 3.120615 1 Li px - 17 3.066147 1 Li pz 11 -3.016262 1 Li px - 13 -2.963064 1 Li pz 103 2.903657 6 Li px + 14 17.015348 1 Li s 102 -15.178755 6 Li s + 10 -10.292885 1 Li s 98 8.678140 6 Li s + 43 -3.345653 3 H s 15 3.117707 1 Li px + 17 3.061600 1 Li pz 103 3.014972 6 Li px + 105 2.973328 6 Li pz 11 -2.924416 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.217549D-02 - MO Center= 8.7D-04, -1.1D-01, -1.6D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.201472D-02 + MO Center= -4.9D-04, -9.8D-02, -2.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.433494 5 Li s 131 -17.430313 7 Li s - 134 2.815327 7 Li pz 74 -2.766434 5 Li px - 76 2.742549 5 Li pz 132 -2.704188 7 Li px - 33 2.662174 2 H s 53 -2.669093 4 H s - 69 -1.947078 5 Li s 127 1.929858 7 Li s + 73 16.679869 5 Li s 131 -16.662347 7 Li s + 33 2.889009 2 H s 53 -2.900976 4 H s + 134 2.700190 7 Li pz 74 -2.654914 5 Li px + 76 2.644768 5 Li pz 132 -2.606550 7 Li px + 69 -1.886849 5 Li s 127 1.868963 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.789730D-02 - MO Center= 7.3D-03, 8.0D-01, 1.4D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.836982D-02 + MO Center= 9.2D-03, 8.0D-01, 1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.770427 5 Li s 131 -13.753396 7 Li s - 69 -8.100441 5 Li s 127 8.102148 7 Li s - 33 -4.861653 2 H s 53 4.848041 4 H s - 71 2.581109 5 Li py 129 -2.563658 7 Li py - 134 2.084400 7 Li pz 75 -2.066582 5 Li py + 73 13.554082 5 Li s 131 -13.539769 7 Li s + 69 -8.080150 5 Li s 127 8.096510 7 Li s + 33 -4.796234 2 H s 53 4.789501 4 H s + 71 2.566768 5 Li py 129 -2.552212 7 Li py + 134 2.066274 7 Li pz 75 -2.038928 5 Li py - Vector 57 Occ=0.000000D+00 E= 1.009217D-01 - MO Center= 3.2D-03, 1.0D+00, 7.8D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.010919D-01 + MO Center= 9.3D-03, 1.0D+00, 1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.633334 3 H s 150 -9.322091 8 H s - 14 6.312186 1 Li s 102 -5.927068 6 Li s - 149 2.512524 8 H s 42 -2.451989 3 H s - 98 2.020706 6 Li s 10 -1.468371 1 Li s - 70 1.305953 5 Li px 130 1.289570 7 Li pz + 43 9.602287 3 H s 150 -9.378547 8 H s + 14 6.624297 1 Li s 102 -6.446611 6 Li s + 149 2.521227 8 H s 42 -2.476633 3 H s + 98 1.887155 6 Li s 10 -1.479255 1 Li s + 15 1.285912 1 Li px 70 1.289841 5 Li px - Vector 58 Occ=0.000000D+00 E= 1.094968D-01 - MO Center= 2.7D-02, -1.3D-01, 2.3D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.097646D-01 + MO Center= 1.9D-02, -1.3D-01, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.380836 5 Li s 127 -10.359588 7 Li s - 14 9.844496 1 Li s 102 9.363918 6 Li s - 73 -9.240337 5 Li s 131 -9.263997 7 Li s - 33 5.633540 2 H s 53 5.643183 4 H s - 150 4.603847 8 H s 43 4.486628 3 H s + 69 -10.269125 5 Li s 127 -10.257093 7 Li s + 14 9.550879 1 Li s 102 9.110175 6 Li s + 73 -8.975110 5 Li s 131 -8.982194 7 Li s + 33 5.719055 2 H s 53 5.724332 4 H s + 150 4.519721 8 H s 43 4.464217 3 H s - Vector 59 Occ=0.000000D+00 E= 1.298318D-01 - MO Center= -1.7D-02, -3.6D-01, -1.9D-02, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.304000D-01 + MO Center= -1.5D-02, -3.8D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.777988 6 Li s 14 45.407388 1 Li s - 10 9.635474 1 Li s 98 -9.576603 6 Li s - 15 5.362755 1 Li px 17 5.294800 1 Li pz - 103 5.284834 6 Li px 105 5.181561 6 Li pz - 104 -3.718178 6 Li py 6 -3.317717 1 Li s + 102 -46.274207 6 Li s 14 46.016807 1 Li s + 10 9.867939 1 Li s 98 -9.836017 6 Li s + 15 5.407819 1 Li px 17 5.338529 1 Li pz + 103 5.314453 6 Li px 105 5.211099 6 Li pz + 104 -3.752850 6 Li py 6 -3.432432 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.452228D-01 - MO Center= 4.9D-03, -9.9D-02, 3.3D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.449402D-01 + MO Center= 2.8D-03, -9.6D-02, 2.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.055221 1 Li s 73 -4.887855 5 Li s - 131 -4.890871 7 Li s 102 4.804688 6 Li s - 65 2.363159 5 Li s 96 -2.352339 6 Li py - 123 2.360390 7 Li s 8 -2.275516 1 Li py - 126 -2.089625 7 Li pz 66 -2.054594 5 Li px + 14 5.063528 1 Li s 73 -4.779917 5 Li s + 131 -4.778698 7 Li s 102 4.569882 6 Li s + 65 2.356045 5 Li s 123 2.355872 7 Li s + 96 -2.338188 6 Li py 8 -2.278094 1 Li py + 126 -2.093303 7 Li pz 66 -2.056561 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.782195D-01 - MO Center= -4.5D-03, -5.9D-01, -7.1D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.785402D-01 + MO Center= -6.8D-03, -6.0D-01, -9.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.008334 6 Li s 73 -8.295476 5 Li s - 131 -8.292484 7 Li s 14 8.096568 1 Li s - 69 -4.948939 5 Li s 127 -4.946622 7 Li s - 98 4.000782 6 Li s 10 3.745032 1 Li s - 100 2.325305 6 Li py 12 2.205989 1 Li py + 102 8.971481 6 Li s 14 8.550443 1 Li s + 73 -8.491620 5 Li s 131 -8.495438 7 Li s + 69 -4.949143 5 Li s 127 -4.947207 7 Li s + 98 3.851625 6 Li s 10 3.703783 1 Li s + 100 2.316025 6 Li py 12 2.214111 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.914268D-01 - MO Center= 7.1D-03, 4.8D-01, 1.1D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.913195D-01 + MO Center= 8.3D-03, 4.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.842254 5 Li dxy 145 -0.833133 7 Li dyz - 142 -0.821887 7 Li dxy 87 0.803831 5 Li dyz - 88 0.389120 5 Li dzz 141 -0.385648 7 Li dxx - 83 -0.351688 5 Li dxx 146 0.348040 7 Li dzz - 97 -0.303499 6 Li pz 9 0.298112 1 Li pz + 84 0.842277 5 Li dxy 145 -0.832634 7 Li dyz + 142 -0.821329 7 Li dxy 87 0.803812 5 Li dyz + 88 0.390991 5 Li dzz 141 -0.387350 7 Li dxx + 83 -0.353016 5 Li dxx 146 0.349213 7 Li dzz + 97 -0.301271 6 Li pz 9 0.297950 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.068108D-01 - MO Center= -2.7D-02, -6.4D-01, -3.0D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.072942D-01 + MO Center= -2.3D-02, -6.4D-01, -2.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.473467 6 Li s 14 3.439241 1 Li s - 42 2.592823 3 H s 149 -2.570507 8 H s - 98 2.469390 6 Li s 10 -2.253847 1 Li s - 150 -1.039091 8 H s 43 1.020088 3 H s - 27 -0.756933 1 Li dyy 26 -0.736316 1 Li dxz + 102 -3.721134 6 Li s 14 3.685966 1 Li s + 42 2.593568 3 H s 149 -2.575660 8 H s + 98 2.466066 6 Li s 10 -2.307931 1 Li s + 150 -1.036083 8 H s 43 1.021573 3 H s + 27 -0.759302 1 Li dyy 114 0.757680 6 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.118317D-01 - MO Center= -4.8D-04, 3.3D-01, 3.0D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.119613D-01 + MO Center= 2.6D-03, 3.3D-01, 4.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.479238 5 Li s 131 -4.474845 7 Li s - 33 -3.861626 2 H s 53 3.856459 4 H s - 65 -0.926015 5 Li s 123 0.926649 7 Li s - 67 0.906154 5 Li py 125 -0.904478 7 Li py - 144 0.884810 7 Li dyy 86 -0.879459 5 Li dyy + 73 4.575346 5 Li s 131 -4.576231 7 Li s + 33 -4.034001 2 H s 53 4.036711 4 H s + 65 -0.956122 5 Li s 123 0.955354 7 Li s + 67 0.921813 5 Li py 125 -0.919402 7 Li py + 144 0.885893 7 Li dyy 86 -0.881295 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.187060D-01 - MO Center= -1.7D-02, -4.0D-01, -1.8D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.186801D-01 + MO Center= -1.4D-02, -4.0D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.648454 1 Li dyz 25 0.634024 1 Li dxy - 9 0.576200 1 Li pz 116 0.577655 6 Li dyz - 113 -0.572794 6 Li dxy 7 -0.565040 1 Li px - 97 -0.552852 6 Li pz 95 0.545663 6 Li px - 83 0.493508 5 Li dxx 88 -0.495276 5 Li dzz + 28 0.640259 1 Li dyz 25 -0.625950 1 Li dxy + 9 -0.584296 1 Li pz 116 -0.581452 6 Li dyz + 7 0.575081 1 Li px 113 0.576292 6 Li dxy + 97 0.568320 6 Li pz 95 -0.559538 6 Li px + 83 -0.494378 5 Li dxx 88 0.494011 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.340024D-01 - MO Center= 2.1D-03, -5.2D-01, -3.7D-04, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.334048D-01 + MO Center= -7.0D-04, -5.3D-01, -3.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.531933 5 Li s 131 -7.525629 7 Li s - 33 -5.316900 2 H s 53 5.316342 4 H s - 32 -2.058292 2 H s 52 2.059427 4 H s - 69 -1.812284 5 Li s 127 1.813776 7 Li s - 65 -1.641118 5 Li s 123 1.638927 7 Li s + 73 7.559120 5 Li s 131 -7.560579 7 Li s + 33 -5.435027 2 H s 53 5.444167 4 H s + 32 -2.092462 2 H s 52 2.101171 4 H s + 69 -1.858280 5 Li s 127 1.860462 7 Li s + 65 -1.673701 5 Li s 123 1.670812 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.433075D-01 - MO Center= 2.0D-02, -3.8D-01, 1.7D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.447386D-01 + MO Center= 1.3D-02, -3.7D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.371639 6 Li s 10 6.328668 1 Li s - 32 -5.800499 2 H s 52 -5.800837 4 H s - 69 -4.710927 5 Li s 127 -4.711950 7 Li s - 33 -3.076082 2 H s 53 -3.072124 4 H s - 125 -2.309951 7 Li py 67 -2.297554 5 Li py + 10 6.473230 1 Li s 98 6.480406 6 Li s + 32 -5.920003 2 H s 52 -5.918788 4 H s + 69 -4.781798 5 Li s 127 -4.777145 7 Li s + 33 -3.212603 2 H s 53 -3.209768 4 H s + 125 -2.395703 7 Li py 67 -2.381142 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.595350D-01 - MO Center= -3.2D-03, -6.4D-02, -3.4D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.593970D-01 + MO Center= -4.6D-03, -7.3D-02, -5.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.216262 1 Li s 73 -8.237325 5 Li s - 131 -8.227080 7 Li s 102 8.156687 6 Li s - 65 3.421613 5 Li s 123 3.416674 7 Li s - 126 -2.604586 7 Li pz 66 -2.554612 5 Li px - 96 -2.552856 6 Li py 68 2.531197 5 Li pz + 14 8.190969 1 Li s 73 -8.125118 5 Li s + 131 -8.122816 7 Li s 102 7.975379 6 Li s + 65 3.395965 5 Li s 123 3.395391 7 Li s + 126 -2.641274 7 Li pz 66 -2.589474 5 Li px + 68 2.550440 5 Li pz 96 -2.546539 6 Li py - Vector 69 Occ=0.000000D+00 E= 2.692315D-01 - MO Center= -3.4D-02, -9.4D-01, -3.8D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.689737D-01 + MO Center= -2.1D-02, -9.4D-01, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.515201 1 Li s 102 -30.544812 6 Li s - 6 -7.448347 1 Li s 94 7.421677 6 Li s - 7 -5.955813 1 Li px 9 -5.869281 1 Li pz - 95 -5.878182 6 Li px 97 -5.774913 6 Li pz - 15 3.381504 1 Li px 17 3.338763 1 Li pz + 14 30.815323 1 Li s 102 -30.858342 6 Li s + 6 -7.617639 1 Li s 94 7.609814 6 Li s + 7 -6.021984 1 Li px 9 -5.934384 1 Li pz + 95 -5.954514 6 Li px 97 -5.849056 6 Li pz + 15 3.402754 1 Li px 17 3.359498 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.719539D-01 - MO Center= 7.1D-03, 9.9D-02, 7.7D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.715402D-01 + MO Center= -1.3D-03, 1.1D-01, -7.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 6.942835 5 Li s 127 6.943813 7 Li s - 10 -3.136803 1 Li s 98 -2.928560 6 Li s - 33 -2.600531 2 H s 53 -2.600116 4 H s - 102 -2.460242 6 Li s 43 -2.387938 3 H s - 150 -2.298766 8 H s 32 -1.787464 2 H s + 69 6.905060 5 Li s 127 6.904960 7 Li s + 10 -3.012032 1 Li s 98 -2.891185 6 Li s + 33 -2.684384 2 H s 53 -2.685534 4 H s + 43 -2.355955 3 H s 150 -2.271870 8 H s + 102 -2.023086 6 Li s 32 -1.846634 2 H s - Vector 71 Occ=0.000000D+00 E= 2.825693D-01 - MO Center= -4.2D-02, 5.3D-01, -3.8D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.822485D-01 + MO Center= 1.0D-03, 7.8D-01, 4.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.287438 5 Li s 131 -5.279201 7 Li s - 69 3.670836 5 Li s 127 -3.668147 7 Li s - 33 -1.801509 2 H s 53 1.802405 4 H s - 72 1.670664 5 Li pz 128 -1.649667 7 Li px - 130 1.347695 7 Li pz 70 -1.320797 5 Li px + 73 5.816761 5 Li s 131 -5.815000 7 Li s + 69 3.960295 5 Li s 127 -3.960395 7 Li s + 33 -2.051561 2 H s 53 2.051595 4 H s + 72 1.680633 5 Li pz 128 -1.655656 7 Li px + 130 1.618817 7 Li pz 70 -1.590980 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.832634D-01 - MO Center= 4.8D-02, -3.9D-01, 4.5D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.841994D-01 + MO Center= 3.0D-03, -6.6D-01, -3.0D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.541274 5 Li s 131 -2.527797 7 Li s - 69 1.751776 5 Li s 127 -1.748907 7 Li s - 130 1.061640 7 Li pz 70 -1.056101 5 Li px - 24 0.950745 1 Li dxx 29 -0.950317 1 Li dzz - 112 0.901500 6 Li dxx 117 -0.902685 6 Li dzz + 24 1.032958 1 Li dxx 29 -1.031610 1 Li dzz + 112 1.032414 6 Li dxx 117 -1.033645 6 Li dzz + 70 -0.528465 5 Li px 73 0.523305 5 Li s + 130 0.524910 7 Li pz 131 -0.523719 7 Li s + 141 0.371366 7 Li dxx 88 -0.368573 5 Li dzz - Vector 73 Occ=0.000000D+00 E= 3.023136D-01 - MO Center= -4.5D-03, 5.8D-01, -1.8D-03, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.020648D-01 + MO Center= -4.6D-04, 5.7D-01, 2.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.068822 1 Li s 73 -7.320027 5 Li s - 131 -7.312203 7 Li s 102 6.177302 6 Li s - 65 4.246423 5 Li s 123 4.242907 7 Li s - 96 -3.484191 6 Li py 8 -3.433802 1 Li py - 33 -3.304008 2 H s 53 -3.299849 4 H s + 14 7.608627 1 Li s 73 -7.186948 5 Li s + 131 -7.181059 7 Li s 102 6.361112 6 Li s + 65 4.249306 5 Li s 123 4.247312 7 Li s + 96 -3.488896 6 Li py 8 -3.434265 1 Li py + 33 -3.310721 2 H s 53 -3.311593 4 H s - Vector 74 Occ=0.000000D+00 E= 3.120957D-01 - MO Center= 2.3D-02, 1.1D-01, 2.3D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.119718D-01 + MO Center= 1.9D-02, 1.1D-01, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.689156 6 Li s 14 17.855304 1 Li s - 94 3.613852 6 Li s 6 -3.354017 1 Li s - 95 -3.217439 6 Li px 97 -3.163497 6 Li pz - 7 -3.101784 1 Li px 9 -3.053847 1 Li pz - 114 2.339886 6 Li dxz 26 -2.323147 1 Li dxz + 102 -17.937955 6 Li s 14 17.357580 1 Li s + 94 3.548302 6 Li s 6 -3.343084 1 Li s + 95 -3.107836 6 Li px 97 -3.055430 6 Li pz + 7 -3.021754 1 Li px 9 -2.974526 1 Li pz + 26 -2.298307 1 Li dxz 114 2.297141 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.235244D-01 - MO Center= -2.4D-02, -2.4D-01, -2.5D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.241224D-01 + MO Center= -2.1D-02, -2.6D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.496009 1 Li s 102 -14.561429 6 Li s - 98 7.387762 6 Li s 10 -7.274752 1 Li s - 149 -2.726100 8 H s 42 2.623068 3 H s - 6 -2.426856 1 Li s 7 -2.375699 1 Li px - 95 -2.358104 6 Li px 9 -2.343370 1 Li pz + 102 -15.374599 6 Li s 14 15.247194 1 Li s + 98 7.423598 6 Li s 10 -7.301645 1 Li s + 149 -2.617224 8 H s 6 -2.534412 1 Li s + 42 2.541124 3 H s 7 -2.462781 1 Li px + 95 -2.452333 6 Li px 9 -2.428598 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.339887D-01 - MO Center= -3.0D-03, -2.7D-01, -2.0D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.343225D-01 + MO Center= -4.9D-03, -2.9D-01, -5.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.255414 5 Li s 131 -11.253444 7 Li s - 97 -3.000767 6 Li pz 9 -2.944473 1 Li pz - 95 2.954246 6 Li px 7 2.899606 1 Li px - 32 2.346033 2 H s 52 -2.346941 4 H s - 67 2.349554 5 Li py 125 -2.325277 7 Li py + 73 10.829415 5 Li s 131 -10.824382 7 Li s + 97 -2.979087 6 Li pz 9 -2.954202 1 Li pz + 95 2.930420 6 Li px 7 2.907265 1 Li px + 32 2.384074 2 H s 52 -2.385485 4 H s + 67 2.297109 5 Li py 125 -2.274928 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.359345D-01 - MO Center= 1.2D-02, -6.8D-02, 1.1D-02, r^2= 9.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.356316D-01 + MO Center= 1.1D-02, -7.2D-02, 1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.724204 1 Li s 73 -5.281363 5 Li s - 131 -5.256092 7 Li s 102 5.031788 6 Li s - 69 4.554786 5 Li s 127 4.545721 7 Li s - 10 -3.969718 1 Li s 98 -3.570289 6 Li s - 43 -3.431013 3 H s 150 -3.230643 8 H s + 14 5.685436 1 Li s 73 -5.252696 5 Li s + 131 -5.254487 7 Li s 102 5.052153 6 Li s + 69 4.554183 5 Li s 127 4.555178 7 Li s + 10 -4.068633 1 Li s 98 -3.643318 6 Li s + 43 -3.415731 3 H s 150 -3.236478 8 H s - Vector 78 Occ=0.000000D+00 E= 3.501832D-01 - MO Center= 2.9D-03, 9.0D-01, 8.0D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.489034D-01 + MO Center= 9.6D-03, 9.2D-01, 1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.709800 5 Li s 131 -6.703096 7 Li s - 32 -5.824227 2 H s 52 5.821571 4 H s - 67 3.876865 5 Li py 125 -3.867655 7 Li py - 65 -3.683938 5 Li s 123 3.683281 7 Li s - 69 -2.348082 5 Li s 127 2.350174 7 Li s + 73 6.825289 5 Li s 131 -6.830931 7 Li s + 32 -5.933108 2 H s 52 5.932324 4 H s + 67 3.922484 5 Li py 125 -3.916965 7 Li py + 65 -3.744532 5 Li s 123 3.744547 7 Li s + 69 -2.343863 5 Li s 127 2.341356 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.648799D-01 - MO Center= -5.4D-02, -4.6D-01, -3.9D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.654837D-01 + MO Center= -3.2D-02, -4.9D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.864128 7 Li s 73 7.733295 5 Li s - 69 -3.819917 5 Li s 127 3.803858 7 Li s - 65 -2.442907 5 Li s 123 2.449335 7 Li s - 68 -1.840997 5 Li pz 124 1.807656 7 Li px - 126 -1.781098 7 Li pz 66 1.756984 5 Li px + 73 7.856923 5 Li s 131 -7.805053 7 Li s + 69 -3.799206 5 Li s 127 3.804000 7 Li s + 65 -2.463536 5 Li s 123 2.464322 7 Li s + 68 -1.821418 5 Li pz 124 1.800170 7 Li px + 126 -1.799860 7 Li pz 66 1.765069 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.664128D-01 - MO Center= 1.2D-02, -2.9D-01, -2.2D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.665683D-01 + MO Center= 2.7D-03, -2.8D-01, 3.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.666211 6 Li s 14 8.254855 1 Li s - 73 -8.289521 5 Li s 131 -8.163217 7 Li s - 53 3.435656 4 H s 33 3.416256 2 H s - 32 -3.028451 2 H s 52 -3.010243 4 H s - 98 -2.815425 6 Li s 67 -2.719135 5 Li py + 102 8.522206 6 Li s 14 8.273978 1 Li s + 73 -8.151398 5 Li s 131 -8.182500 7 Li s + 33 3.398396 2 H s 53 3.394130 4 H s + 32 -3.107015 2 H s 52 -3.114554 4 H s + 67 -2.778437 5 Li py 125 -2.784922 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.733320D-01 - MO Center= 3.4D-02, -6.0D-01, 2.2D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.734255D-01 + MO Center= 1.2D-02, -6.2D-01, 9.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.239397 6 Li pz 9 1.209623 1 Li pz - 99 -1.205003 6 Li px 13 -1.158481 1 Li pz - 11 1.120671 1 Li px 97 -1.085152 6 Li pz - 7 -1.071772 1 Li px 103 1.034284 6 Li px - 105 -0.966724 6 Li pz 95 0.955632 6 Li px + 101 -1.222114 6 Li pz 99 1.203176 6 Li px + 13 1.177430 1 Li pz 11 -1.157851 1 Li px + 9 -1.140788 1 Li pz 7 1.122100 1 Li px + 97 1.060792 6 Li pz 95 -1.043767 6 Li px + 105 0.991029 6 Li pz 103 -0.975294 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.734994D-01 - MO Center= 9.3D-03, 5.5D-01, 2.0D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.747468D-01 + MO Center= 1.3D-02, 5.4D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.989374 6 Li s 14 6.705291 1 Li s - 73 -6.621206 5 Li s 131 -6.586125 7 Li s - 42 2.821520 3 H s 149 2.810538 8 H s - 125 -1.958930 7 Li py 67 -1.948485 5 Li py - 32 1.667243 2 H s 52 1.674915 4 H s + 102 6.915475 6 Li s 14 6.781079 1 Li s + 73 -6.597427 5 Li s 131 -6.616421 7 Li s + 42 2.728573 3 H s 149 2.724454 8 H s + 67 -1.863139 5 Li py 125 -1.869643 7 Li py + 32 1.813617 2 H s 52 1.803540 4 H s - Vector 83 Occ=0.000000D+00 E= 3.870744D-01 - MO Center= -1.3D-02, -2.0D-01, -1.5D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.874759D-01 + MO Center= -1.2D-02, -2.4D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.157472 1 Li s 102 -12.032254 6 Li s - 10 2.299566 1 Li s 98 -2.184593 6 Li s - 15 1.945289 1 Li px 103 1.941665 6 Li px - 17 1.914280 1 Li pz 105 1.909633 6 Li pz - 12 1.757374 1 Li py 100 -1.726351 6 Li py + 14 12.524595 1 Li s 102 -12.435951 6 Li s + 10 2.220077 1 Li s 98 -2.156927 6 Li s + 15 1.985649 1 Li px 103 1.984059 6 Li px + 17 1.952954 1 Li pz 105 1.953395 6 Li pz + 12 1.754010 1 Li py 100 -1.739536 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.960927D-01 - MO Center= -8.1D-03, -3.9D-01, -8.7D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.964708D-01 + MO Center= -8.3D-03, -3.7D-01, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.231575 2 H s 53 3.225248 4 H s - 6 2.384117 1 Li s 94 2.356573 6 Li s - 102 -2.304752 6 Li s 14 -1.798134 1 Li s - 131 1.717665 7 Li s 73 1.708905 5 Li s - 24 -1.380516 1 Li dxx 29 -1.382382 1 Li dzz + 33 3.281718 2 H s 53 3.282632 4 H s + 6 2.356833 1 Li s 94 2.327701 6 Li s + 102 -2.256829 6 Li s 14 -1.958397 1 Li s + 73 1.770972 5 Li s 131 1.769253 7 Li s + 24 -1.368887 1 Li dxx 29 -1.374308 1 Li dzz - Vector 85 Occ=0.000000D+00 E= 4.006250D-01 - MO Center= -2.2D-02, -1.2D+00, -2.9D-02, r^2= 9.8D+00 + Vector 85 Occ=0.000000D+00 E= 4.011532D-01 + MO Center= -2.2D-02, -1.2D+00, -2.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.784433 1 Li s 98 -9.804381 6 Li s - 11 2.575111 1 Li px 99 2.548653 6 Li px - 13 2.530076 1 Li pz 8 2.503132 1 Li py - 101 2.507348 6 Li pz 96 -2.430482 6 Li py - 94 -2.347694 6 Li s 6 2.247361 1 Li s + 10 9.956082 1 Li s 98 -9.968892 6 Li s + 11 2.604349 1 Li px 99 2.584202 6 Li px + 8 2.558430 1 Li py 13 2.561779 1 Li pz + 101 2.542576 6 Li pz 96 -2.483583 6 Li py + 94 -2.243065 6 Li s 6 2.181631 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.105106D-01 - MO Center= -9.6D-03, -2.2D-01, -1.2D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.108860D-01 + MO Center= -5.7D-03, -1.9D-01, -5.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.155576 2 H s 52 -6.146227 4 H s - 9 -2.254740 1 Li pz 33 -2.251392 2 H s - 53 2.254743 4 H s 7 2.213471 1 Li px - 97 -2.214812 6 Li pz 95 2.180193 6 Li px - 73 1.472323 5 Li s 131 -1.473247 7 Li s + 32 5.963848 2 H s 52 -5.966259 4 H s + 33 -2.355136 2 H s 53 2.351368 4 H s + 9 -2.214911 1 Li pz 7 2.179904 1 Li px + 97 -2.179208 6 Li pz 95 2.143568 6 Li px + 73 1.474507 5 Li s 131 -1.470634 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.223036D-01 - MO Center= 5.4D-03, 5.8D-01, 1.4D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.218046D-01 + MO Center= 7.6D-03, 5.8D-01, 1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.762271 5 Li px 124 -1.734362 7 Li px - 126 -1.739199 7 Li pz 68 1.701732 5 Li pz - 116 1.219585 6 Li dyz 28 -1.211103 1 Li dyz - 25 1.194366 1 Li dxy 113 -1.197328 6 Li dxy - 97 1.177364 6 Li pz 95 -1.158884 6 Li px + 66 1.761925 5 Li px 124 -1.738838 7 Li px + 126 -1.734968 7 Li pz 68 1.709113 5 Li pz + 116 1.239604 6 Li dyz 113 -1.218636 6 Li dxy + 28 -1.211472 1 Li dyz 25 1.193659 1 Li dxy + 97 1.195357 6 Li pz 95 -1.176092 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.279710D-01 - MO Center= -1.2D-02, -4.0D-01, -1.4D-02, r^2= 8.8D+00 + Vector 88 Occ=0.000000D+00 E= 4.301833D-01 + MO Center= -1.1D-02, -4.2D-01, -1.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.656184 2 H s 52 -4.658393 4 H s - 73 -3.687761 5 Li s 131 3.690698 7 Li s - 33 3.406670 2 H s 53 -3.401881 4 H s - 67 -2.146346 5 Li py 125 2.144839 7 Li py - 86 1.697737 5 Li dyy 144 -1.689064 7 Li dyy + 32 4.803418 2 H s 52 -4.821647 4 H s + 73 -3.896428 5 Li s 131 3.912426 7 Li s + 33 3.420180 2 H s 53 -3.418217 4 H s + 67 -2.085185 5 Li py 125 2.076994 7 Li py + 86 1.634842 5 Li dyy 144 -1.616259 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.328048D-01 - MO Center= 1.5D-01, -5.5D-02, 1.4D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.327338D-01 + MO Center= 1.1D-01, -4.4D-02, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.062352 8 H s 14 3.391990 1 Li s - 42 -3.241276 3 H s 102 -2.775655 6 Li s - 98 -2.728506 6 Li s 69 2.150448 5 Li s - 127 2.145597 7 Li s 150 -2.028811 8 H s - 66 -1.800694 5 Li px 126 -1.768352 7 Li pz + 149 3.966767 8 H s 14 3.573840 1 Li s + 42 -3.380301 3 H s 102 -3.134148 6 Li s + 98 -2.307562 6 Li s 66 -1.794288 5 Li px + 126 -1.766399 7 Li pz 150 -1.731309 8 H s + 124 -1.602812 7 Li px 68 -1.574122 5 Li pz - Vector 90 Occ=0.000000D+00 E= 4.339487D-01 - MO Center= -1.3D-01, 4.8D-01, -1.2D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.340943D-01 + MO Center= -9.3D-02, 4.7D-01, -8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.328326 5 Li s 127 11.322245 7 Li s - 10 -7.289291 1 Li s 98 -6.834588 6 Li s - 43 -5.527889 3 H s 150 -4.956204 8 H s - 42 2.530852 3 H s 130 -2.451655 7 Li pz - 70 -2.411921 5 Li px 12 -2.183575 1 Li py + 69 11.391260 5 Li s 127 11.383171 7 Li s + 10 -7.293882 1 Li s 98 -6.955950 6 Li s + 43 -5.469812 3 H s 150 -5.039104 8 H s + 130 -2.440140 7 Li pz 70 -2.398338 5 Li px + 42 2.315585 3 H s 72 2.232288 5 Li pz - Vector 91 Occ=0.000000D+00 E= 4.502260D-01 - MO Center= -2.9D-02, -6.8D-01, -3.2D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.505599D-01 + MO Center= -2.0D-02, -6.9D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.262979 1 Li pz 97 3.259119 6 Li pz - 7 3.209551 1 Li px 95 -3.207251 6 Li px - 116 2.148543 6 Li dyz 113 -2.098908 6 Li dxy - 28 -2.074878 1 Li dyz 25 2.058830 1 Li dxy - 142 1.681368 7 Li dxy 84 -1.672824 5 Li dxy + 9 -3.277889 1 Li pz 97 3.276763 6 Li pz + 7 3.225863 1 Li px 95 -3.225202 6 Li px + 116 2.166913 6 Li dyz 113 -2.116756 6 Li dxy + 28 -2.058594 1 Li dyz 25 2.041918 1 Li dxy + 142 1.682098 7 Li dxy 87 -1.662311 5 Li dyz - Vector 92 Occ=0.000000D+00 E= 4.532321D-01 - MO Center= -1.2D-02, -3.2D-01, -1.2D-02, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.540529D-01 + MO Center= -6.4D-03, -3.4D-01, -7.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360808 3 H s 149 2.202147 8 H s - 8 2.036471 1 Li py 96 2.005501 6 Li py - 68 -1.922508 5 Li pz 126 1.915616 7 Li pz - 124 -1.891928 7 Li px 66 1.881469 5 Li px - 88 -1.701266 5 Li dzz 141 -1.687297 7 Li dxx + 42 2.307711 3 H s 149 2.183302 8 H s + 8 2.020285 1 Li py 96 2.016757 6 Li py + 68 -1.922462 5 Li pz 126 1.904307 7 Li pz + 124 -1.894043 7 Li px 66 1.874108 5 Li px + 88 -1.687652 5 Li dzz 141 -1.673414 7 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.665349D-01 - MO Center= 1.6D-02, -2.2D-01, 1.2D-02, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.678318D-01 + MO Center= 4.6D-03, -2.0D-01, 3.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.621614 5 Li s 131 -4.618045 7 Li s - 32 3.707782 2 H s 52 -3.709413 4 H s - 67 -3.451090 5 Li py 125 3.437728 7 Li py - 69 -3.039238 5 Li s 127 3.025409 7 Li s - 86 2.500899 5 Li dyy 144 -2.487593 7 Li dyy + 73 4.366008 5 Li s 131 -4.361814 7 Li s + 32 3.929693 2 H s 52 -3.930035 4 H s + 67 -3.546255 5 Li py 125 3.530442 7 Li py + 69 -3.002791 5 Li s 127 2.998057 7 Li s + 86 2.549688 5 Li dyy 144 -2.537568 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.813814D-01 - MO Center= -3.9D-02, -7.0D-01, -4.3D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.818406D-01 + MO Center= -2.7D-02, -7.1D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.685534 2 H s 52 4.683381 4 H s - 10 3.779517 1 Li s 33 -3.694607 2 H s - 53 -3.698534 4 H s 98 3.598848 6 Li s - 102 -2.553822 6 Li s 73 2.355957 5 Li s - 131 2.358750 7 Li s 14 -2.310062 1 Li s + 32 4.762681 2 H s 52 4.768553 4 H s + 10 3.691169 1 Li s 33 -3.665424 2 H s + 53 -3.665017 4 H s 98 3.569049 6 Li s + 102 -2.422853 6 Li s 14 -2.281033 1 Li s + 73 2.275226 5 Li s 131 2.276249 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.875629D-01 - MO Center= 6.1D-03, -3.0D-01, 4.6D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.882920D-01 + MO Center= -4.6D-03, -2.7D-01, -5.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.325929 6 Li py 8 4.266806 1 Li py - 14 -3.689616 1 Li s 102 3.548158 6 Li s - 43 2.771478 3 H s 114 2.718225 6 Li dxz - 26 -2.521514 1 Li dxz 150 -2.533859 8 H s - 115 -2.478871 6 Li dyy 27 2.263583 1 Li dyy + 8 4.312092 1 Li py 96 -4.275184 6 Li py + 14 -3.869219 1 Li s 102 3.803391 6 Li s + 43 2.861143 3 H s 150 -2.703291 8 H s + 114 2.596043 6 Li dxz 115 -2.474222 6 Li dyy + 26 -2.432481 1 Li dxz 27 2.318934 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.357096D-01 - MO Center= 5.6D-02, 5.4D-01, 5.8D-02, r^2= 9.2D+00 + Vector 96 Occ=0.000000D+00 E= 5.377122D-01 + MO Center= 1.0D-01, 4.9D-01, 1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.767811 3 H s 149 -4.764223 8 H s - 150 4.307068 8 H s 43 -4.218510 3 H s - 95 -4.062875 6 Li px 97 -3.995192 6 Li pz - 94 3.974484 6 Li s 6 -3.841451 1 Li s - 7 -3.817457 1 Li px 9 -3.755913 1 Li pz + 42 4.688975 3 H s 149 -4.617605 8 H s + 150 4.360210 8 H s 94 4.202691 6 Li s + 95 -4.199287 6 Li px 97 -4.126931 6 Li pz + 6 -3.845366 1 Li s 43 -3.846039 3 H s + 102 -3.818003 6 Li s 7 -3.587408 1 Li px + + Vector 97 Occ=0.000000D+00 E= 5.393903D-01 + MO Center= -8.0D-02, 4.0D-01, -7.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.167019 1 Li s 73 -4.825665 5 Li s + 131 -4.824071 7 Li s 102 4.477907 6 Li s + 67 -3.804027 5 Li py 125 -3.773220 7 Li py + 96 -3.525612 6 Li py 8 -3.344105 1 Li py + 68 3.030349 5 Li pz 124 3.002264 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.983679D-01 + MO Center= -2.1D-03, -2.2D-01, -3.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.118399 1 Li s 102 -20.899535 6 Li s + 7 -5.637997 1 Li px 9 -5.560164 1 Li pz + 95 -5.497073 6 Li px 97 -5.396688 6 Li pz + 6 -4.791870 1 Li s 94 4.774426 6 Li s + 10 3.254358 1 Li s 98 -3.256666 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.341446D-01 + MO Center= 6.1D-03, 4.0D-01, 8.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.794602 5 Li s 131 -11.795413 7 Li s + 126 -4.112805 7 Li pz 66 4.031034 5 Li px + 68 -3.954621 5 Li pz 124 3.908129 7 Li px + 67 3.560288 5 Li py 125 -3.519353 7 Li py + 143 -2.808116 7 Li dxz 85 2.792348 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.705363D-01 + MO Center= -2.1D-03, -5.9D-02, -2.2D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.952125 1 Li s 102 8.965976 6 Li s + 73 -8.743382 5 Li s 131 -8.740269 7 Li s + 65 4.281148 5 Li s 123 4.281310 7 Li s + 96 -3.789638 6 Li py 8 -3.626262 1 Li py + 126 -2.903543 7 Li pz 66 -2.853869 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.057854D-01 + MO Center= 2.5D-02, 9.7D-01, 3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.809184 2 H s 52 -3.811139 4 H s + 67 -2.527535 5 Li py 125 2.514925 7 Li py + 73 -2.123487 5 Li s 131 2.121905 7 Li s + 86 1.621664 5 Li dyy 144 -1.606136 7 Li dyy + 145 -1.591362 7 Li dyz 84 1.559973 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.351928D-01 + MO Center= 4.1D-03, 1.4D-01, 5.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.994287 1 Li s 94 2.972014 6 Li s + 42 2.755689 3 H s 149 2.663745 8 H s + 32 -1.802592 2 H s 52 -1.804721 4 H s + 68 -1.747180 5 Li pz 126 1.744996 7 Li pz + 66 1.720034 5 Li px 102 1.723061 6 Li s + + Vector 103 Occ=0.000000D+00 E= 8.550485D-01 + MO Center= -2.1D-02, -2.9D-01, -2.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.000617 1 Li pz 97 0.994600 6 Li pz + 7 0.984849 1 Li px 95 -0.979611 6 Li px + 24 0.851147 1 Li dxx 29 -0.853628 1 Li dzz + 112 0.797101 6 Li dxx 117 -0.792689 6 Li dzz + 116 0.681674 6 Li dyz 113 -0.662923 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.643362D-01 + MO Center= 4.5D-03, -6.3D-01, 1.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.421919 2 H s 52 -2.420718 4 H s + 97 -0.843170 6 Li pz 95 0.830083 6 Li px + 9 -0.779825 1 Li pz 69 0.779524 5 Li s + 127 -0.777180 7 Li s 7 0.767505 1 Li px + 112 -0.711480 6 Li dxx 117 0.711366 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.727538D-01 + MO Center= -1.0D-02, -6.7D-01, -1.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.212594 6 Li s 10 2.154657 1 Li s + 94 1.423549 6 Li s 6 -1.410578 1 Li s + 102 1.404573 6 Li s 14 -1.351492 1 Li s + 43 -1.330682 3 H s 150 1.317537 8 H s + 115 -1.066906 6 Li dyy 27 1.021984 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.141673D-01 + MO Center= 1.1D-02, 6.9D-01, 1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.677101 3 H pz 156 0.673190 8 H pz + 47 0.665374 3 H px 154 -0.661422 8 H px + 24 -0.617696 1 Li dxx 29 0.620478 1 Li dzz + 9 0.589470 1 Li pz 112 -0.585902 6 Li dxx + 117 0.586339 6 Li dzz 7 -0.578854 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.604298D-01 + MO Center= 2.0D-02, 9.4D-01, 2.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.662415 6 Li s 14 2.608785 1 Li s + 73 -2.596298 5 Li s 131 -2.594351 7 Li s + 43 -1.647114 3 H s 150 -1.583499 8 H s + 33 1.419964 2 H s 53 1.405692 4 H s + 27 -1.106949 1 Li dyy 115 -1.097664 6 Li dyy + + Vector 108 Occ=0.000000D+00 E= 9.665920D-01 + MO Center= -6.9D-03, -2.7D-01, -8.0D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.521729 2 H s 52 -4.533407 4 H s + 65 2.136528 5 Li s 123 -2.137607 7 Li s + 53 1.854407 4 H s 33 -1.838514 2 H s + 67 -1.283805 5 Li py 125 1.270883 7 Li py + 85 -1.228735 5 Li dxz 143 1.234083 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.845953D-01 + MO Center= -8.8D-03, -4.4D-01, -1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.395400 5 Li s 127 2.394531 7 Li s + 6 -2.070440 1 Li s 94 -2.036333 6 Li s + 14 1.486101 1 Li s 73 -1.381497 5 Li s + 131 -1.382100 7 Li s 10 -1.196966 1 Li s + 98 -1.201828 6 Li s 102 1.173846 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.011328D+00 + MO Center= 2.5D-02, 1.1D+00, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.057952 6 Li s 14 11.960979 1 Li s + 42 2.926116 3 H s 149 -2.870779 8 H s + 7 -2.068163 1 Li px 9 -2.042179 1 Li pz + 95 -2.019704 6 Li px 97 -1.980035 6 Li pz + 96 1.574499 6 Li py 15 1.432884 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.083533D+00 + MO Center= 4.2D-03, 2.3D-02, 4.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.620390 2 H s 52 4.622306 4 H s + 65 -3.874710 5 Li s 123 -3.873517 7 Li s + 69 2.302247 5 Li s 127 2.301850 7 Li s + 10 -2.225552 1 Li s 98 -2.231008 6 Li s + 149 1.742780 8 H s 42 1.725047 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.102470D+00 + MO Center= -1.4D-02, -8.3D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.527248 5 Li s 127 1.527575 7 Li s + 108 -1.218867 6 Li dxz 20 -1.196784 1 Li dxz + 98 -1.196496 6 Li s 10 -1.185531 1 Li s + 26 0.948080 1 Li dxz 114 0.940671 6 Li dxz + 65 0.902539 5 Li s 123 0.901935 7 Li s + + Vector 113 Occ=0.000000D+00 E= 1.146890D+00 + MO Center= 8.7D-03, 4.1D-01, 1.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.601095 1 Li s 102 -7.606122 6 Li s + 6 2.826068 1 Li s 94 -2.685630 6 Li s + 41 2.502804 3 H s 148 -2.502209 8 H s + 10 1.779092 1 Li s 98 -1.666564 6 Li s + 24 -1.319143 1 Li dxx 27 -1.314118 1 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.159427D+00 + MO Center= -8.0D-03, -6.9D-01, -1.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.725395 1 Li dyz 19 0.710427 1 Li dxy + 110 0.703148 6 Li dyz 107 -0.696053 6 Li dxy + 28 0.513059 1 Li dyz 116 -0.507901 6 Li dyz + 25 -0.503474 1 Li dxy 113 0.502000 6 Li dxy + 136 -0.464075 7 Li dxy 81 0.458170 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.169141D+00 + MO Center= 4.8D-03, -1.8D-02, 5.4D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.180287 6 Li s 6 4.036569 1 Li s + 14 -3.628207 1 Li s 73 3.328592 5 Li s + 131 3.331048 7 Li s 102 -3.034566 6 Li s + 65 -3.004942 5 Li s 123 -3.010151 7 Li s + 98 2.771244 6 Li s 10 2.626242 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.175549D+00 + MO Center= -9.3D-03, 7.0D-02, -9.6D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.869426 5 Li s 123 -4.864274 7 Li s + 69 2.615004 5 Li s 127 -2.612419 7 Li s + 73 -2.271601 5 Li s 131 2.266883 7 Li s + 141 1.281135 7 Li dxx 88 -1.273543 5 Li dzz + 83 -1.257200 5 Li dxx 146 1.242337 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.181239D+00 + MO Center= -2.7D-03, 3.7D-01, -4.9D-04, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.647933 6 Li s 14 4.390112 1 Li s + 10 2.453602 1 Li s 98 -2.344966 6 Li s + 6 1.471903 1 Li s 148 1.321477 8 H s + 41 -1.311446 3 H s 94 -1.302615 6 Li s + 27 -1.022132 1 Li dyy 115 1.024938 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.215955D+00 + MO Center= 1.2D-03, -1.4D-01, 3.0D-04, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.045444 6 Li dyz 113 -1.024800 6 Li dxy + 97 1.015192 6 Li pz 95 -0.999313 6 Li px + 28 -0.984454 1 Li dyz 25 0.973290 1 Li dxy + 9 -0.959452 1 Li pz 7 0.944201 1 Li px + 142 0.885908 7 Li dxy 87 -0.877170 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.219471D+00 + MO Center= 3.1D-03, 1.5D-01, 4.2D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.837733 2 H s 53 -1.839241 4 H s + 32 1.479985 2 H s 52 -1.483439 4 H s + 126 -1.151102 7 Li pz 66 1.131407 5 Li px + 68 -1.106379 5 Li pz 124 1.089619 7 Li px + 143 -1.033191 7 Li dxz 85 1.027719 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.247979D+00 + MO Center= -2.0D-02, -9.2D-01, -2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.236588 6 Li s 14 7.170312 1 Li s + 6 -4.024108 1 Li s 94 4.030535 6 Li s + 10 -3.016447 1 Li s 98 2.995209 6 Li s + 7 -1.853402 1 Li px 9 -1.831408 1 Li pz + 95 -1.776413 6 Li px 97 -1.738887 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.254626D+00 + MO Center= 1.3D-02, 4.5D-01, 1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.075149 5 Li s 127 5.074265 7 Li s + 65 2.935495 5 Li s 123 2.935684 7 Li s + 43 -2.684078 3 H s 98 -2.685993 6 Li s + 150 -2.636433 8 H s 10 -2.561332 1 Li s + 32 2.474974 2 H s 52 2.475322 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.289803D+00 + MO Center= -1.2D-02, -1.6D-01, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.315632 2 H s 53 2.315610 4 H s + 14 1.810197 1 Li s 10 -1.759738 1 Li s + 98 -1.690746 6 Li s 73 -1.601065 5 Li s + 131 -1.601177 7 Li s 102 1.397078 6 Li s + 32 -1.259893 2 H s 52 -1.258756 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.303678D+00 + MO Center= 5.0D-02, 8.2D-01, 5.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.616341 8 H pz 77 0.607937 5 Li dxx + 140 -0.604414 7 Li dzz 154 0.607078 8 H px + 82 -0.595435 5 Li dzz 135 0.594579 7 Li dxx + 49 0.530619 3 H pz 47 -0.523585 3 H px + 88 0.246079 5 Li dzz 106 0.246118 6 Li dxx + + Vector 124 Occ=0.000000D+00 E= 1.309664D+00 + MO Center= -3.1D-02, 2.5D-01, -3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.538309 5 Li s 123 -1.538282 7 Li s + 79 -0.911381 5 Li dxz 137 0.902784 7 Li dxz + 69 -0.858113 5 Li s 127 0.855420 7 Li s + 33 -0.802352 2 H s 53 0.802033 4 H s + 32 0.715431 2 H s 52 -0.716741 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.324843D+00 + MO Center= 2.8D-03, -4.7D-01, 3.8D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.840314 1 Li s 102 -3.830660 6 Li s + 94 1.312211 6 Li s 6 -1.232979 1 Li s + 96 1.079922 6 Li py 8 -1.015584 1 Li py + 7 -0.647014 1 Li px 9 -0.642437 1 Li pz + 95 -0.624928 6 Li px 97 -0.609437 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.357583D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.262269 1 Li s 94 -6.250352 6 Li s + 115 2.313770 6 Li dyy 27 -2.269838 1 Li dyy + 98 -1.704256 6 Li s 10 1.677653 1 Li s + 114 -1.536640 6 Li dxz 26 1.485776 1 Li dxz + 29 -1.410021 1 Li dzz 24 -1.382749 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.395088D+00 + MO Center= 2.1D-04, -6.1D-01, -4.3D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.596521 6 Li dxx 111 -0.594702 6 Li dzz + 18 0.591372 1 Li dxx 23 -0.593220 1 Li dzz + 78 0.506439 5 Li dxy 37 -0.498201 2 H px + 136 -0.497570 7 Li dxy 139 -0.498465 7 Li dyz + 57 0.489740 4 H px 59 0.490907 4 H pz + + Vector 128 Occ=0.000000D+00 E= 1.405910D+00 + MO Center= -5.2D-03, -1.5D-01, -3.5D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.174712 6 Li s 10 1.164063 1 Li s + 14 1.162728 1 Li s 131 -1.104285 7 Li s + 73 -1.097919 5 Li s 102 1.087225 6 Li s + 32 1.059752 2 H s 52 1.059351 4 H s + 69 -1.046814 5 Li s 127 -1.045808 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.455082D+00 + MO Center= -1.4D-02, -3.5D-01, -1.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.339146 5 Li s 131 -4.333346 7 Li s + 65 2.245539 5 Li s 123 -2.239455 7 Li s + 33 -1.468397 2 H s 53 1.469299 4 H s + 86 -1.294815 5 Li dyy 144 1.284361 7 Li dyy + 146 1.215821 7 Li dzz 83 -1.204468 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.458037D+00 + MO Center= -1.1D-02, -3.2D-01, -1.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.052631 1 Li s 94 3.059090 6 Li s + 65 2.375353 5 Li s 123 2.385528 7 Li s + 69 -1.746297 5 Li s 127 -1.748369 7 Li s + 98 1.461384 6 Li s 10 1.440293 1 Li s + 14 -1.354995 1 Li s 102 -1.360201 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.483605D+00 + MO Center= -2.7D-03, -1.2D-01, -8.3D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.277372 5 Li s 123 -2.266538 7 Li s + 80 -1.084846 5 Li dyy 138 1.074497 7 Li dyy + 83 -1.031480 5 Li dxx 88 -1.023573 5 Li dzz + 146 1.028041 7 Li dzz 141 1.017777 7 Li dxx + 86 -0.971206 5 Li dyy 144 0.964596 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.546079D+00 + MO Center= 3.8D-02, 1.3D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.333224 3 H s 148 -6.339319 8 H s + 47 2.819862 3 H px 154 2.830095 8 H px + 49 2.774977 3 H pz 156 2.787051 8 H pz + 43 -2.166203 3 H s 150 2.121725 8 H s + 149 -1.644157 8 H s 42 1.614828 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.587266D+00 + MO Center= -5.5D-03, 1.3D-01, -4.1D-03, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.308077 5 Li s 123 13.314045 7 Li s + 6 10.618354 1 Li s 94 10.480978 6 Li s + 86 -4.882498 5 Li dyy 144 -4.883224 7 Li dyy + 88 -4.563015 5 Li dzz 83 -4.540265 5 Li dxx + 141 -4.558175 7 Li dxx 146 -4.550315 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.650015D+00 + MO Center= 1.3D-02, 7.7D-01, 1.7D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.473984 5 Li s 123 -16.475920 7 Li s + 86 -6.580065 5 Li dyy 144 6.570990 7 Li dyy + 83 -6.259648 5 Li dxx 146 6.279913 7 Li dzz + 88 -6.238323 5 Li dzz 141 6.229197 7 Li dxx + 61 -3.093040 5 Li s 119 3.093398 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.692506D+00 + MO Center= -2.2D-02, -5.8D-01, -2.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.276906 1 Li s 94 14.078482 6 Li s + 65 -8.914167 5 Li s 123 -8.907979 7 Li s + 27 -5.784771 1 Li dyy 115 -5.777447 6 Li dyy + 24 -5.575896 1 Li dxx 29 -5.580074 1 Li dzz + 112 -5.448961 6 Li dxx 117 -5.445914 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725701D+00 + MO Center= -7.9D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.539699 1 Li s 102 -14.598747 6 Li s + 94 -14.026558 6 Li s 6 13.777875 1 Li s + 112 6.575950 6 Li dxx 117 6.548624 6 Li dzz + 24 -6.498426 1 Li dxx 29 -6.476194 1 Li dzz + 115 6.057367 6 Li dyy 27 -5.908642 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.463111D+00 + MO Center= -1.3D-03, -6.3D-02, 3.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.533549 2 H s 52 2.522645 4 H s + 31 -1.813982 2 H s 51 -1.806660 4 H s + 14 -1.525973 1 Li s 73 1.523266 5 Li s + 102 -1.518029 6 Li s 131 1.515783 7 Li s + 33 -1.337917 2 H s 53 -1.333461 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.490602D+00 + MO Center= -1.6D-02, -8.2D-01, -2.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.316379 2 H s 52 -3.322709 4 H s + 31 -2.160633 2 H s 51 2.162202 4 H s + 73 1.835980 5 Li s 131 -1.832823 7 Li s + 30 1.169575 2 H s 50 -1.170272 4 H s + 33 -1.106801 2 H s 53 1.106730 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.517888D+00 + MO Center= 2.3D-02, 7.7D-01, 2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.693236 6 Li s 42 -1.681967 3 H s + 149 -1.689934 8 H s 69 -1.661772 5 Li s + 127 -1.659692 7 Li s 73 -1.593547 5 Li s + 131 -1.601377 7 Li s 14 1.579860 1 Li s + 6 1.221215 1 Li s 51 1.219260 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.616454D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.066416 3 H s 148 -4.036423 8 H s + 42 -2.664464 3 H s 149 2.606321 8 H s + 14 2.540057 1 Li s 102 -2.487421 6 Li s + 43 1.834159 3 H s 150 -1.793172 8 H s + 94 1.211182 6 Li s 40 -1.136707 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.478311D+00 + MO Center= -1.9D-02, -8.8D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.628440 6 Li s 6 1.620081 1 Li s + 14 -1.616928 1 Li s 94 -1.607712 6 Li s + 98 0.991167 6 Li s 10 -0.978231 1 Li s + 34 -0.659604 2 H px 54 -0.658270 4 H px + 36 -0.648541 2 H pz 56 -0.648003 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.498502D+00 + MO Center= -1.6D-02, -8.9D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.666928 2 H px 54 -0.663003 4 H px + 56 -0.657137 4 H pz 36 0.651215 2 H pz + 37 -0.603516 2 H px 57 0.599118 4 H px + 59 0.594689 4 H pz 39 -0.588425 2 H pz + 97 0.582862 6 Li pz 9 -0.572947 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.520145D+00 + MO Center= -1.9D-02, -9.1D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.495971 5 Li s 123 -1.497493 7 Li s + 73 -0.992761 5 Li s 131 0.994027 7 Li s + 35 -0.853166 2 H py 55 0.854560 4 H py + 38 0.843060 2 H py 58 -0.844744 4 H py + 67 -0.577306 5 Li py 125 0.576107 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.542597D+00 + MO Center= -1.5D-02, -8.8D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.437419 5 Li s 123 1.433239 7 Li s + 32 -0.998400 2 H s 52 -0.999709 4 H s + 35 0.902278 2 H py 55 0.905746 4 H py + 38 -0.894274 2 H py 58 -0.898195 4 H py + 10 0.760962 1 Li s 98 0.753819 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.592402D+00 + MO Center= -1.7D-02, -8.5D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.780279 2 H s 52 -1.780639 4 H s + 65 1.407492 5 Li s 123 -1.407805 7 Li s + 56 0.614689 4 H pz 34 -0.603155 2 H px + 36 0.594603 2 H pz 54 -0.586954 4 H px + 59 -0.545959 4 H pz 37 0.535676 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.643016D+00 + MO Center= -6.7D-03, -4.0D-01, -8.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.905410 2 H s 52 1.905238 4 H s + 14 1.804703 1 Li s 102 1.799523 6 Li s + 73 -1.779224 5 Li s 131 -1.779218 7 Li s + 6 -1.484633 1 Li s 94 -1.480776 6 Li s + 69 1.454154 5 Li s 127 1.453877 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.747298D+00 + MO Center= 3.1D-02, 1.3D+00, 3.7D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.432323 5 Li s 127 1.432470 7 Li s + 14 1.146060 1 Li s 43 -1.137744 3 H s + 10 -1.111816 1 Li s 98 -1.112292 6 Li s + 150 -1.098918 8 H s 73 -1.040566 5 Li s + 131 -1.040320 7 Li s 41 -1.034363 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.092822D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.480306 5 Li s 123 -1.479864 7 Li s + 153 -0.626811 8 H pz 46 -0.621495 3 H pz + 151 0.617212 8 H px 44 0.612034 3 H px + 156 0.494564 8 H pz 49 0.491575 3 H pz + 154 -0.487226 8 H px 47 -0.484314 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.148886D+00 + MO Center= 3.0D-02, 1.4D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.529294 3 H s 149 1.513313 8 H s + 32 1.264719 2 H s 52 1.264881 4 H s + 6 1.242157 1 Li s 65 -1.223718 5 Li s + 123 -1.223673 7 Li s 94 1.193553 6 Li s + 69 1.090494 5 Li s 127 1.090491 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.218646D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.833538 6 Li s 14 3.757936 1 Li s + 152 -0.919735 8 H py 45 0.914344 3 H py + 42 0.901240 3 H s 149 -0.893351 8 H s + 48 -0.841245 3 H py 155 0.825065 8 H py + 96 0.616037 6 Li py 8 -0.545954 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.219900D+00 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672950 3 H pz 153 0.667681 8 H pz + 44 0.663008 3 H px 151 -0.657627 8 H px + 49 0.624617 3 H pz 156 -0.618439 8 H pz + 47 -0.614172 3 H px 154 0.610541 8 H px + 124 0.143960 7 Li px 68 -0.142359 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.312376D+00 + MO Center= -4.2D-03, 3.4D-04, -2.6D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.133190 5 Li s 123 2.135813 7 Li s + 6 -1.526013 1 Li s 94 -1.532922 6 Li s + 60 -0.796665 5 Li s 118 -0.797637 7 Li s + 1 0.769083 1 Li s 89 0.761176 6 Li s + 2 -0.719725 1 Li s 90 -0.710525 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.343457D+00 + MO Center= -1.5D-02, -1.1D+00, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.434221 6 Li s 6 3.413664 1 Li s + 14 -2.724448 1 Li s 102 2.729517 6 Li s + 89 1.146922 6 Li s 1 -1.140194 1 Li s + 98 1.044296 6 Li s 90 -1.035302 6 Li s + 2 1.029949 1 Li s 10 -1.032027 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.360218D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.892551 5 Li s 123 -2.891393 7 Li s + 60 -1.105735 5 Li s 118 1.105508 7 Li s + 61 0.960380 5 Li s 119 -0.960220 7 Li s + 80 -0.693688 5 Li dyy 138 0.693735 7 Li dyy + 82 -0.677773 5 Li dzz 77 -0.674316 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.405689D+00 + MO Center= -6.4D-03, -3.1D-01, -8.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.502473 1 Li s 94 2.482318 6 Li s + 65 2.152819 5 Li s 123 2.150893 7 Li s + 1 -0.844385 1 Li s 89 -0.843213 6 Li s + 60 -0.755462 5 Li s 118 -0.754841 7 Li s + 24 -0.707955 1 Li dxx 29 -0.707678 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.694944D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.911072 3 H s 148 -1.913449 8 H s + 42 1.196722 3 H s 149 -1.200034 8 H s + 47 1.104080 3 H px 154 1.106554 8 H px + 49 1.086679 3 H pz 156 1.089676 8 H pz + 102 1.031785 6 Li s 14 -1.005464 1 Li s alpha - beta orbital overlaps @@ -41596,98 +68051,98 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.991 0.991 0.999 0.999 0.999 0.999 1.000 0.959 0.727 0.991 + overlap 0.996 0.996 0.999 0.999 0.999 0.999 1.000 0.960 0.684 0.991 alpha 11 12 13 14 15 16 17 18 19 20 beta 10 13 12 14 15 16 17 18 19 20 - overlap 0.780 0.928 0.985 0.927 0.945 0.982 0.926 0.983 0.747 0.962 + overlap 0.734 0.931 0.985 0.928 0.945 0.983 0.927 0.982 0.724 0.967 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 23 22 25 27 26 34 28 29 - overlap 0.738 0.746 0.954 0.989 0.900 0.799 0.938 0.805 0.975 0.944 + overlap 0.740 0.722 0.955 0.988 0.898 0.806 0.940 0.811 0.975 0.946 alpha 31 32 33 34 35 36 37 38 39 40 beta 30 31 32 35 39 33 37 36 38 40 - overlap 0.912 0.898 0.895 0.900 0.895 0.987 0.921 0.691 0.690 0.867 + overlap 0.912 0.896 0.896 0.900 0.895 0.981 0.923 0.709 0.706 0.874 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.924 0.987 0.982 0.897 0.938 0.893 0.988 0.888 0.840 0.982 + overlap 0.931 0.987 0.982 0.898 0.937 0.897 0.989 0.891 0.847 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.964 0.698 0.958 0.949 0.834 0.972 0.989 0.989 0.974 0.982 + overlap 0.967 0.705 0.956 0.951 0.835 0.972 0.989 0.989 0.975 0.982 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.992 0.991 0.991 0.997 0.991 0.865 0.990 0.865 + overlap 0.996 0.995 0.992 0.993 0.993 0.996 0.990 0.858 0.991 0.859 alpha 71 72 73 74 75 76 77 78 79 80 - beta 72 71 73 74 75 77 76 78 79 80 - overlap 0.871 0.869 0.872 0.734 0.836 0.986 0.983 0.981 0.979 0.968 + beta 72 71 73 74 75 77 76 78 80 79 + overlap 0.987 0.984 0.970 0.853 0.870 0.987 0.978 0.976 0.986 0.997 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 83 82 84 85 87 86 89 88 90 - overlap 0.989 0.973 0.984 0.989 0.933 0.993 0.995 0.941 0.994 0.978 + overlap 0.992 0.974 0.988 0.989 0.931 0.995 0.996 0.944 0.994 0.984 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.988 0.996 0.873 0.995 0.987 0.809 0.983 0.927 0.998 0.994 + overlap 0.989 0.996 0.885 0.995 0.988 0.805 0.965 0.926 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 110 109 - overlap 0.994 0.984 0.960 0.993 0.995 0.960 0.983 0.996 0.994 0.994 + overlap 0.995 0.985 0.962 0.998 0.999 0.961 0.983 0.996 0.995 0.993 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.993 0.995 0.989 0.999 0.989 0.993 0.991 0.997 0.989 0.976 + beta 111 112 113 114 117 115 116 118 119 121 + overlap 0.992 0.995 0.990 0.999 0.966 0.970 0.992 0.998 0.991 0.994 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 132 130 - overlap 0.974 0.995 0.994 0.995 0.997 0.998 0.999 0.998 0.958 0.918 + beta 120 122 123 124 125 126 127 128 132 129 + overlap 0.996 0.996 0.994 0.995 0.997 0.997 0.999 0.998 0.964 0.986 alpha 131 132 133 134 135 136 137 138 139 140 - beta 129 131 133 134 135 136 140 139 137 138 - overlap 0.925 0.979 0.999 1.000 1.000 0.994 0.986 0.784 0.790 1.000 + beta 130 131 133 134 135 136 140 139 137 138 + overlap 0.977 0.986 0.999 1.000 1.000 0.994 0.986 0.714 0.719 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.858 1.000 1.000 0.999 0.901 0.974 0.695 0.955 0.837 1.000 + overlap 0.854 1.000 1.000 0.999 0.912 0.975 0.704 0.956 0.840 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.987 0.974 0.988 0.982 0.998 0.995 + overlap 0.988 0.973 0.989 0.982 0.998 0.995 -------------------------- Expectation value of S2: -------------------------- - = 0.7537 (Exact = 0.7500) + = 0.7536 (Exact = 0.7500) center of mass -------------- - x = -0.00527356 y = -0.24111945 z = -0.00596634 + x = -0.00472658 y = -0.24533652 z = -0.00570692 moments of inertia (a.u.) ------------------ - 267.193000012540 -1.347771056149 45.068635381077 - -1.347771056149 268.737639600464 -1.108763879406 - 45.068635381077 -1.108763879406 265.741835916552 + 267.221882022861 -1.233900807572 46.130857219442 + -1.233900807572 268.967244513172 -0.976803131355 + 46.130857219442 -0.976803131355 265.725995754807 Multipole analysis of the density --------------------------------- @@ -41696,18 +68151,79 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.006558 -0.009130 0.027839 -0.025267 - 1 0 1 0 -0.009473 -0.013342 1.688134 -1.684265 - 1 0 0 1 -0.004744 -0.011443 0.034077 -0.027378 + 1 1 0 0 -0.002861 -0.008721 0.025283 -0.019423 + 1 0 1 0 -0.025047 0.011933 1.692339 -1.729320 + 1 0 0 1 -0.003038 -0.010301 0.031869 -0.024606 - 2 2 0 0 -4.697738 -37.034690 -28.734874 61.071826 - 2 1 1 0 0.107116 -0.348558 -0.465676 0.921351 - 2 1 0 1 -2.726582 8.447044 11.353926 -22.527552 - 2 0 2 0 -4.655175 -41.457565 -34.683430 71.485820 - 2 0 1 1 0.093747 -0.325649 -0.433016 0.852412 - 2 0 0 2 -4.608758 -37.307667 -29.099397 61.798305 + 2 2 0 0 -4.703222 -37.076109 -28.720210 61.093097 + 2 1 1 0 0.095939 -0.325244 -0.440712 0.861895 + 2 1 0 1 -2.895769 8.578197 11.494151 -22.968117 + 2 0 2 0 -4.574647 -41.355438 -34.603463 71.384255 + 2 0 1 1 0.082354 -0.298043 -0.404207 0.784604 + 2 0 0 2 -4.610665 -37.357568 -29.093654 61.840557 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + NWChem DFT Gradient Module -------------------------- @@ -41723,28 +68239,249 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.826974 -2.249238 -1.809029 -0.000153 0.000010 -0.000134 - 2 h -1.802628 -1.689084 1.755024 0.000059 -0.000141 -0.000070 - 3 h -0.485233 3.140134 -0.461537 -0.000064 0.000003 -0.000071 - 4 h 1.735272 -1.670673 -1.838901 -0.000042 -0.000119 0.000051 - 5 li 2.441600 1.565954 -2.423261 0.000320 0.000101 -0.000318 - 6 li 1.741856 -2.371110 1.702248 0.000121 0.000076 0.000121 - 7 li -2.392498 1.541227 2.488990 -0.000324 0.000118 0.000342 - 8 h 0.635368 3.074858 0.641192 0.000083 -0.000048 0.000080 + 1 li -1.816881 -2.249944 -1.799235 0.000205 -0.000238 0.000198 + 2 h -1.797628 -1.674199 1.753091 0.000127 0.000569 -0.000122 + 3 h -0.486534 3.133601 -0.463024 -0.000031 -0.000083 -0.000044 + 4 h 1.732170 -1.655611 -1.833663 -0.000124 0.000585 0.000132 + 5 li 2.451473 1.560092 -2.432063 0.000320 -0.000288 -0.000348 + 6 li 1.732726 -2.381233 1.693262 -0.000203 -0.000188 -0.000205 + 7 li -2.400411 1.535391 2.498370 -0.000342 -0.000273 0.000329 + 8 h 0.631850 3.073972 0.637987 0.000047 -0.000084 0.000060 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.19 | + | CPU | 0.00 | 0.46 | ---------------------------------------- - | WALL | 0.01 | 6.80 | + | WALL | 0.00 | 0.63 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -31.95900458 -2.3D-05 0.00034 0.00016 0.00723 0.01760 534.8 +@ 9 -31.95895886 -4.3D-05 0.00010 0.00003 0.01367 0.03219 102.4 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 2 1.90437 -0.00002 + 2 Stretch 1 4 1.90432 -0.00002 + 3 Stretch 1 5 3.04614 -0.00004 + 4 Stretch 1 6 2.63605 -0.00009 + 5 Stretch 1 7 3.04627 -0.00004 + 6 Stretch 2 6 1.90554 -0.00002 + 7 Stretch 2 7 1.77257 -0.00009 + 8 Stretch 3 5 2.04846 0.00006 + 9 Stretch 3 7 2.04861 0.00006 + 10 Stretch 3 8 0.83109 0.00003 + 11 Stretch 4 5 1.77225 -0.00010 + 12 Stretch 4 6 1.90546 -0.00002 + 13 Stretch 5 6 3.04307 -0.00004 + 14 Stretch 5 8 2.05141 0.00006 + 15 Stretch 6 7 3.04316 -0.00004 + 16 Stretch 7 8 2.05106 0.00006 + 17 Bend 1 2 6 87.56030 -0.00005 + 18 Bend 1 2 7 111.83635 0.00005 + 19 Bend 1 4 5 111.84554 0.00005 + 20 Bend 1 4 6 87.56419 -0.00005 + 21 Bend 1 5 3 69.53379 -0.00003 + 22 Bend 1 5 4 35.46924 -0.00001 + 23 Bend 1 5 6 51.30420 -0.00002 + 24 Bend 1 5 8 79.82608 -0.00003 + 25 Bend 1 6 2 46.20139 0.00002 + 26 Bend 1 6 4 46.19997 0.00002 + 27 Bend 1 6 5 64.40804 0.00001 + 28 Bend 1 6 7 64.40994 0.00001 + 29 Bend 1 7 2 35.47111 -0.00001 + 30 Bend 1 7 3 69.52927 -0.00003 + 31 Bend 1 7 6 51.30212 -0.00002 + 32 Bend 1 7 8 79.82767 -0.00003 + 33 Bend 2 1 4 88.72478 0.00003 + 34 Bend 2 1 5 89.92318 0.00003 + 35 Bend 2 1 6 46.23831 0.00002 + 36 Bend 2 1 7 32.69253 -0.00004 + 37 Bend 2 6 4 88.65660 0.00003 + 38 Bend 2 6 5 89.99333 0.00003 + 39 Bend 2 6 7 32.78865 -0.00004 + 40 Bend 2 7 3 97.84004 -0.00004 + 41 Bend 2 7 6 35.60317 -0.00001 + 42 Bend 2 7 8 97.63037 -0.00004 + 43 Bend 3 5 4 97.83964 -0.00004 + 44 Bend 3 5 6 79.56224 -0.00003 + 45 Bend 3 5 8 23.39088 0.00000 + 46 Bend 3 7 6 79.55789 -0.00003 + 47 Bend 3 7 8 23.39214 0.00000 + 48 Bend 3 8 5 78.10566 -0.00000 + 49 Bend 3 8 7 78.13879 -0.00000 + 50 Bend 4 1 5 32.68522 -0.00004 + 51 Bend 4 1 6 46.23583 0.00002 + 52 Bend 4 1 7 89.91478 0.00003 + 53 Bend 4 5 6 35.59887 -0.00001 + 54 Bend 4 5 8 97.62284 -0.00004 + 55 Bend 4 6 5 32.77980 -0.00004 + 56 Bend 4 6 7 89.98690 0.00003 + 57 Bend 5 1 6 64.28776 0.00001 + 58 Bend 5 1 7 73.85954 0.00006 + 59 Bend 5 3 7 126.62032 0.00000 + 60 Bend 5 3 8 78.50346 0.00000 + 61 Bend 5 4 6 111.62134 0.00005 + 62 Bend 5 6 7 73.94706 0.00006 + 63 Bend 5 8 7 126.32148 0.00000 + 64 Bend 6 1 7 64.28794 0.00001 + 65 Bend 6 2 7 111.60818 0.00005 + 66 Bend 6 5 8 68.95282 -0.00003 + 67 Bend 6 7 8 68.95407 -0.00003 + 68 Bend 7 3 8 78.46907 -0.00000 + 69 Torsion 1 2 6 4 20.49223 0.00004 + 70 Torsion 1 2 6 5 53.24784 -0.00000 + 71 Torsion 1 2 6 7 112.55432 0.00004 + 72 Torsion 1 2 7 3 -36.71580 0.00000 + 73 Torsion 1 2 7 6 -96.28032 0.00001 + 74 Torsion 1 2 7 8 -60.32489 0.00000 + 75 Torsion 1 4 5 3 36.72521 -0.00000 + 76 Torsion 1 4 5 6 96.29480 -0.00001 + 77 Torsion 1 4 5 8 60.33273 -0.00000 + 78 Torsion 1 4 6 2 -20.49274 -0.00004 + 79 Torsion 1 4 6 5 -112.56742 -0.00004 + 80 Torsion 1 4 6 7 -53.25749 -0.00000 + 81 Torsion 1 5 3 7 46.73623 -0.00001 + 82 Torsion 1 5 3 8 112.82497 -0.00001 + 83 Torsion 1 5 4 6 -96.29480 0.00001 + 84 Torsion 1 5 6 2 -39.88272 -0.00001 + 85 Torsion 1 5 6 4 47.64580 -0.00000 + 86 Torsion 1 5 6 7 -68.86717 0.00001 + 87 Torsion 1 5 8 3 -61.31958 0.00000 + 88 Torsion 1 5 8 7 4.12648 -0.00000 + 89 Torsion 1 6 2 7 -112.55432 -0.00004 + 90 Torsion 1 6 4 5 112.56742 0.00004 + 91 Torsion 1 6 5 3 72.06259 -0.00001 + 92 Torsion 1 6 5 4 -47.64580 0.00000 + 93 Torsion 1 6 5 8 93.76972 -0.00001 + 94 Torsion 1 6 7 2 47.65226 -0.00000 + 95 Torsion 1 6 7 3 -72.06006 0.00002 + 96 Torsion 1 6 7 8 -93.77175 0.00001 + 97 Torsion 1 7 2 6 96.28032 -0.00001 + 98 Torsion 1 7 3 5 -46.73529 0.00001 + 99 Torsion 1 7 3 8 -112.83983 0.00001 + 100 Torsion 1 7 6 2 -47.65226 0.00000 + 101 Torsion 1 7 6 4 39.88685 0.00001 + 102 Torsion 1 7 6 5 68.86481 -0.00002 + 103 Torsion 1 7 8 3 61.30454 -0.00000 + 104 Torsion 1 7 8 5 -4.12627 0.00000 + 105 Torsion 2 1 4 5 -91.84584 -0.00000 + 106 Torsion 2 1 4 6 20.50538 0.00004 + 107 Torsion 2 1 5 3 -53.02200 0.00002 + 108 Torsion 2 1 5 4 87.75793 0.00002 + 109 Torsion 2 1 5 6 39.91235 0.00001 + 110 Torsion 2 1 5 8 -31.19781 0.00003 + 111 Torsion 2 1 6 4 -150.99383 0.00004 + 112 Torsion 2 1 6 5 -117.32859 -0.00001 + 113 Torsion 2 1 6 7 -33.67742 0.00005 + 114 Torsion 2 1 7 3 140.78889 -0.00001 + 115 Torsion 2 1 7 6 47.85582 0.00000 + 116 Torsion 2 1 7 8 118.96615 -0.00002 + 117 Torsion 2 6 1 4 150.99383 -0.00004 + 118 Torsion 2 6 1 5 117.32859 0.00001 + 119 Torsion 2 6 1 7 33.67742 -0.00005 + 120 Torsion 2 6 4 5 92.07469 0.00000 + 121 Torsion 2 6 5 3 32.17988 -0.00003 + 122 Torsion 2 6 5 4 -87.52852 -0.00001 + 123 Torsion 2 6 5 8 53.88700 -0.00002 + 124 Torsion 2 6 7 3 -119.71232 0.00002 + 125 Torsion 2 6 7 8 -141.42401 0.00001 + 126 Torsion 2 7 1 4 -87.77146 -0.00002 + 127 Torsion 2 7 1 5 -116.63673 0.00002 + 128 Torsion 2 7 1 6 -47.85582 -0.00000 + 129 Torsion 2 7 3 5 -25.00052 0.00001 + 130 Torsion 2 7 3 8 -91.10506 0.00001 + 131 Torsion 2 7 6 4 87.53911 0.00001 + 132 Torsion 2 7 6 5 116.51708 -0.00002 + 133 Torsion 2 7 8 3 92.11750 -0.00001 + 134 Torsion 2 7 8 5 26.68668 -0.00000 + 135 Torsion 3 5 1 4 -140.77993 0.00001 + 136 Torsion 3 5 1 6 -92.93435 0.00001 + 137 Torsion 3 5 1 7 -24.15321 -0.00001 + 138 Torsion 3 5 4 6 -59.56960 0.00000 + 139 Torsion 3 5 6 4 119.70840 -0.00002 + 140 Torsion 3 5 6 7 3.19542 0.00000 + 141 Torsion 3 5 8 7 65.44606 -0.00000 + 142 Torsion 3 7 1 4 53.01743 -0.00003 + 143 Torsion 3 7 1 5 24.15215 0.00001 + 144 Torsion 3 7 1 6 92.93307 -0.00001 + 145 Torsion 3 7 2 6 59.56452 -0.00000 + 146 Torsion 3 7 6 4 -32.17321 0.00003 + 147 Torsion 3 7 6 5 -3.19524 -0.00000 + 148 Torsion 3 7 8 5 -65.43082 0.00000 + 149 Torsion 3 8 5 4 -92.13380 0.00001 + 150 Torsion 3 8 5 6 -113.62007 0.00001 + 151 Torsion 3 8 7 6 113.60234 -0.00001 + 152 Torsion 4 1 2 6 -20.50449 -0.00004 + 153 Torsion 4 1 2 7 91.82976 0.00000 + 154 Torsion 4 1 5 6 -47.84559 -0.00000 + 155 Torsion 4 1 5 8 -118.95575 0.00002 + 156 Torsion 4 1 6 5 33.66524 -0.00006 + 157 Torsion 4 1 6 7 117.31641 0.00001 + 158 Torsion 4 1 7 6 -39.91563 -0.00001 + 159 Torsion 4 1 7 8 31.19470 -0.00003 + 160 Torsion 4 5 1 6 47.84559 0.00000 + 161 Torsion 4 5 1 7 116.62672 -0.00001 + 162 Torsion 4 5 3 7 24.99816 -0.00000 + 163 Torsion 4 5 3 8 91.08690 -0.00001 + 164 Torsion 4 5 6 7 -116.51297 0.00002 + 165 Torsion 4 5 8 7 -26.68774 0.00000 + 166 Torsion 4 6 1 5 -33.66524 0.00006 + 167 Torsion 4 6 1 7 -117.31641 -0.00001 + 168 Torsion 4 6 2 7 -92.06209 -0.00000 + 169 Torsion 4 6 5 8 141.41552 -0.00001 + 170 Torsion 4 6 7 8 -53.88491 0.00002 + 171 Torsion 5 1 2 6 -53.17067 0.00000 + 172 Torsion 5 1 2 7 59.16358 0.00004 + 173 Torsion 5 1 4 6 112.35122 0.00004 + 174 Torsion 5 1 6 7 83.65117 0.00007 + 175 Torsion 5 1 7 6 -68.78091 0.00002 + 176 Torsion 5 1 7 8 2.32942 -0.00000 + 177 Torsion 5 3 7 6 5.68983 -0.00000 + 178 Torsion 5 3 7 8 66.10454 -0.00000 + 179 Torsion 5 3 8 7 -131.51039 -0.00000 + 180 Torsion 5 4 1 6 -112.35122 -0.00004 + 181 Torsion 5 4 1 7 -59.17202 -0.00004 + 182 Torsion 5 4 6 7 59.30993 0.00004 + 183 Torsion 5 6 1 7 -83.65117 -0.00007 + 184 Torsion 5 6 2 7 -59.30648 -0.00004 + 185 Torsion 5 6 7 8 -24.90694 -0.00001 + 186 Torsion 5 8 3 7 131.51039 0.00000 + 187 Torsion 5 8 7 6 48.17152 -0.00001 + 188 Torsion 6 1 2 7 112.33426 0.00004 + 189 Torsion 6 1 5 8 -71.11016 0.00002 + 190 Torsion 6 1 7 8 71.11033 -0.00002 + 191 Torsion 6 2 1 7 -112.33426 -0.00004 + 192 Torsion 6 2 7 8 35.95543 -0.00001 + 193 Torsion 6 4 1 7 53.17921 -0.00000 + 194 Torsion 6 4 5 8 -35.96207 0.00000 + 195 Torsion 6 5 1 7 68.78113 -0.00002 + 196 Torsion 6 5 3 7 -5.68993 0.00000 + 197 Torsion 6 5 3 8 60.39881 -0.00000 + 198 Torsion 6 5 8 7 -48.17401 0.00001 + 199 Torsion 6 7 3 8 -60.41471 0.00000 + 200 Torsion 7 1 5 8 -2.32903 0.00000 + 201 Torsion 7 3 5 8 -66.08874 0.00000 + 202 Torsion 7 6 5 8 24.90255 0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -41777,9 +68514,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -41788,15 +68525,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -41804,7 +68541,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -41816,1953 +68553,3183 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 523.8 - Time prior to 1st pass: 523.8 + Time after variat. SCF: 102.7 + Time prior to 1st pass: 102.7 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000046783698 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9590091232 -5.40D+01 6.89D-05 4.16D-06 528.3 - 4.05D-05 4.05D-06 - Grid integrated density: 15.000046758442 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9590119783 -2.86D-06 1.19D-05 3.43D-07 532.7 - 5.38D-06 2.91D-07 - Grid integrated density: 15.000046760521 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -31.9590121497 -1.71D-07 6.82D-06 5.19D-08 537.0 - 1.61D-06 5.00D-08 + d= 0,ls=0.0,diis 1 -31.9589682255 -5.40D+01 3.81D-05 2.17D-06 103.3 + 1.39D-05 1.81D-06 + d= 0,ls=0.0,diis 2 -31.9589701074 -1.88D-06 1.61D-05 2.66D-07 103.8 + 2.64D-06 1.23D-07 + d= 0,ls=0.0,diis 3 -31.9589702745 -1.67D-07 9.15D-06 3.48D-08 104.3 + 1.36D-06 1.43D-08 + d= 0,ls=0.0,diis 4 -31.9589703140 -3.95D-08 4.79D-06 8.66D-09 104.9 + 5.21D-07 2.73D-09 + d= 0,ls=0.0,diis 5 -31.9589703228 -8.76D-09 1.71D-06 6.64D-10 105.4 + 1.41D-07 2.52D-10 + d= 0,ls=0.0,diis 6 -31.9589703233 -5.17D-10 2.55D-07 1.27D-11 106.0 + 5.94D-08 7.95D-12 - Total DFT energy = -31.959012149706 - One electron energy = -82.919969099337 - Coulomb energy = 37.337975006597 - Exchange-Corr. energy = -8.432641585676 - Nuclear repulsion energy = 22.055623528710 + Total DFT energy = -31.958970323289 + One electron energy = -82.902622426827 + Coulomb energy = 37.331580030073 + Exchange-Corr. energy = -8.432690434282 + Nuclear repulsion energy = 22.044762507746 - Numeric. integr. density = 15.000046760521 + Numeric. integr. density = 14.999999799684 - Total iterative time = 13.2s + Total iterative time = 3.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.284876D+00 - MO Center= -9.6D-01, 8.1D-01, 1.0D+00, r^2= 1.5D+00 + Vector 1 Occ=1.000000D+00 E=-2.285367D+00 + MO Center= -1.6D-01, 8.2D-01, 1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.582236 7 Li s 119 0.376457 7 Li s - 60 0.213413 5 Li s + 118 0.466640 7 Li s 60 0.408346 5 Li s + 119 0.302065 7 Li s 61 0.264469 5 Li s + 123 0.056478 7 Li s 65 0.048244 5 Li s + 144 -0.038865 7 Li dyy 146 -0.037697 7 Li dzz + 141 -0.037441 7 Li dxx 86 -0.033314 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.284792D+00 - MO Center= 9.9D-01, 8.2D-01, -9.7D-01, r^2= 1.5D+00 + Vector 2 Occ=1.000000D+00 E=-2.285316D+00 + MO Center= 1.8D-01, 8.2D-01, -1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.582349 5 Li s 61 0.375972 5 Li s - 118 -0.213725 7 Li s + 60 0.466847 5 Li s 118 -0.408583 7 Li s + 61 0.301170 5 Li s 119 -0.263444 7 Li s + 65 0.065256 5 Li s 123 -0.058295 7 Li s + 86 -0.044554 5 Li dyy 83 -0.040132 5 Li dxx + 88 -0.039808 5 Li dzz 144 0.039623 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.270149D+00 - MO Center= -4.2D-01, -1.2D+00, -4.2D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.269235D+00 + MO Center= -1.3D-01, -1.2D+00, -1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.522818 1 Li s 2 0.337708 1 Li s - 89 0.333158 6 Li s 90 0.216436 6 Li s + 1 0.463805 1 Li s 89 0.411257 6 Li s + 2 0.300024 1 Li s 90 0.266422 6 Li s + 6 0.067336 1 Li s 94 0.063025 6 Li s + 24 -0.040134 1 Li dxx 29 -0.040147 1 Li dzz + 27 -0.039648 1 Li dyy 115 -0.035422 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.269533D+00 - MO Center= 3.8D-01, -1.2D+00, 3.6D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.268646D+00 + MO Center= 9.0D-02, -1.2D+00, 8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.523462 6 Li s 1 -0.334171 1 Li s - 90 0.335403 6 Li s 2 -0.212899 1 Li s - 102 0.201521 6 Li s 14 -0.199093 1 Li s + 89 0.464613 6 Li s 1 -0.412168 1 Li s + 90 0.297208 6 Li s 2 -0.263281 1 Li s + 14 -0.206845 1 Li s 102 0.207397 6 Li s + 98 0.069415 6 Li s 10 -0.065841 1 Li s + 112 -0.047854 6 Li dxx 117 -0.047522 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.708389D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.701131D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229716 3 H s 148 0.229291 8 H s - 40 0.195602 3 H s 147 0.195542 8 H s - 42 0.167368 3 H s 149 0.167160 8 H s + 41 0.229410 3 H s 148 0.229105 8 H s + 40 0.195547 3 H s 147 0.195480 8 H s + 42 0.167894 3 H s 149 0.167738 8 H s + 69 0.147517 5 Li s 127 0.147515 7 Li s + 43 -0.104150 3 H s 65 0.101833 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.694498D-01 - MO Center= -1.6D-02, -7.8D-01, -1.9D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.693096D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.227577 2 H s 52 0.227434 4 H s - 6 0.203162 1 Li s 94 0.201474 6 Li s - 31 0.180732 2 H s 51 0.180592 4 H s + 32 0.228229 2 H s 52 0.228315 4 H s + 6 0.203025 1 Li s 94 0.201743 6 Li s + 31 0.180790 2 H s 51 0.180858 4 H s + 30 0.144505 2 H s 50 0.144563 4 H s + 65 0.121690 5 Li s 123 0.121638 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.198798D-01 - MO Center= -1.6D-02, -8.3D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.198109D-01 + MO Center= -1.7D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.241006 2 H s 52 -0.241173 4 H s - 31 0.204423 2 H s 51 -0.204541 4 H s - 65 -0.161984 5 Li s 123 0.161887 7 Li s - 30 0.159764 2 H s 50 -0.159856 4 H s + 32 0.240581 2 H s 52 -0.240495 4 H s + 31 0.204380 2 H s 51 -0.204316 4 H s + 65 -0.162617 5 Li s 123 0.162651 7 Li s + 30 0.159856 2 H s 50 -0.159811 4 H s + 63 0.061468 5 Li py 121 -0.061366 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.791333D-01 - MO Center= 1.8D-02, 8.5D-01, 2.2D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.783766D-01 + MO Center= 1.7D-02, 8.5D-01, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.437447 3 H s 149 -0.438398 8 H s - 150 -0.437977 8 H s 43 0.431982 3 H s - 98 -0.282168 6 Li s 10 0.274859 1 Li s - 94 -0.254507 6 Li s 6 0.251559 1 Li s + 150 -0.440280 8 H s 42 0.437792 3 H s + 149 -0.438551 8 H s 43 0.435932 3 H s + 98 -0.283341 6 Li s 10 0.278289 1 Li s + 94 -0.254020 6 Li s 6 0.252059 1 Li s + 41 0.119634 3 H s 148 -0.119855 8 H s - Vector 9 Occ=0.000000D+00 E=-1.504109D-01 - MO Center= 9.4D-03, 4.4D-01, 1.6D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.503265D-01 + MO Center= 1.2D-02, 4.5D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.470294 6 Li s 98 0.463099 6 Li s - 10 0.436889 1 Li s 14 0.420396 1 Li s - 33 -0.418380 2 H s 53 -0.417815 4 H s - 73 -0.413618 5 Li s 131 -0.412988 7 Li s - 69 0.360088 5 Li s 127 0.361499 7 Li s + 102 0.476095 6 Li s 98 0.463531 6 Li s + 10 0.442464 1 Li s 14 0.440415 1 Li s + 73 -0.425761 5 Li s 131 -0.425869 7 Li s + 33 -0.416991 2 H s 53 -0.417089 4 H s + 69 0.355993 5 Li s 127 0.355836 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.330500D-01 - MO Center= 2.5D-02, 1.6D+00, 3.2D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.332211D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.090284 5 Li s 127 -1.090478 7 Li s - 65 0.420920 5 Li s 123 -0.421442 7 Li s - 73 0.309237 5 Li s 131 -0.310358 7 Li s - 33 0.306916 2 H s 53 -0.307391 4 H s - 67 0.157033 5 Li py 125 -0.157049 7 Li py + 69 1.076661 5 Li s 127 -1.076925 7 Li s + 65 0.420187 5 Li s 123 -0.420358 7 Li s + 73 0.311183 5 Li s 131 -0.311157 7 Li s + 33 0.306082 2 H s 53 -0.305893 4 H s + 67 0.156416 5 Li py 125 -0.156570 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.271036D-01 - MO Center= -3.7D-02, -2.2D+00, -4.8D-02, r^2= 7.2D+00 + Vector 11 Occ=0.000000D+00 E=-1.269895D-01 + MO Center= -3.5D-02, -2.2D+00, -4.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.483846 5 Li s 127 0.481805 7 Li s - 10 -0.289120 1 Li s 98 -0.284301 6 Li s - 65 0.272510 5 Li s 123 0.271851 7 Li s - 33 -0.267296 2 H s 53 -0.267743 4 H s - 43 -0.206258 3 H s 8 0.191741 1 Li py + 69 0.477955 5 Li s 127 0.477259 7 Li s + 10 -0.285062 1 Li s 98 -0.282671 6 Li s + 65 0.272651 5 Li s 123 0.272406 7 Li s + 33 -0.264957 2 H s 53 -0.265214 4 H s + 43 -0.204194 3 H s 8 0.190666 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.205667D-01 - MO Center= -8.8D-02, -9.9D-01, -9.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.201417D-01 + MO Center= -7.3D-02, -1.0D+00, -7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.152134 3 H s 150 -1.155546 8 H s - 10 -0.852120 1 Li s 98 0.794255 6 Li s - 149 -0.433817 8 H s 42 0.431421 3 H s - 6 -0.362508 1 Li s 94 0.346237 6 Li s - 14 -0.274581 1 Li s 102 0.240674 6 Li s + 43 1.162612 3 H s 150 -1.166032 8 H s + 10 -0.853363 1 Li s 98 0.808321 6 Li s + 149 -0.433334 8 H s 42 0.430835 3 H s + 6 -0.357054 1 Li s 94 0.345001 6 Li s + 14 -0.278556 1 Li s 102 0.254236 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.183900D-01 - MO Center= 4.9D-03, 1.8D-01, 5.7D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.183135D-01 + MO Center= 4.8D-03, 1.9D-01, 7.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242132 7 Li px 66 0.239964 5 Li px - 68 0.237971 5 Li pz 126 -0.235960 7 Li pz - 70 0.178102 5 Li px 128 -0.178932 7 Li px - 72 0.175992 5 Li pz 130 -0.175381 7 Li pz + 124 -0.241571 7 Li px 66 0.239899 5 Li px + 68 0.237807 5 Li pz 126 -0.235998 7 Li pz + 70 0.178690 5 Li px 128 -0.179560 7 Li px + 72 0.176742 5 Li pz 130 -0.175751 7 Li pz + 9 0.147676 1 Li pz 97 -0.148205 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.114569D-01 - MO Center= 7.2D-02, 7.2D-01, 7.3D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.112256D-01 + MO Center= 5.6D-02, 7.1D-01, 5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.875016 6 Li s 10 0.841583 1 Li s - 73 -0.693267 5 Li s 131 -0.692117 7 Li s - 14 0.659168 1 Li s 102 0.644204 6 Li s - 69 -0.493584 5 Li s 127 -0.492391 7 Li s - 33 -0.472847 2 H s 53 -0.472193 4 H s + 98 0.881952 6 Li s 10 0.859363 1 Li s + 73 -0.712717 5 Li s 131 -0.712665 7 Li s + 14 0.677708 1 Li s 102 0.667406 6 Li s + 69 -0.497700 5 Li s 127 -0.497868 7 Li s + 33 -0.481877 2 H s 53 -0.482016 4 H s - Vector 15 Occ=0.000000D+00 E=-7.501636D-02 - MO Center= 3.1D-02, 1.6D+00, 5.2D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.518683D-02 + MO Center= 3.7D-02, 1.6D+00, 4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.557359 2 H s 53 0.558603 4 H s - 98 -0.520725 6 Li s 10 -0.495382 1 Li s - 73 -0.435801 5 Li s 131 -0.432269 7 Li s - 14 0.389035 1 Li s 102 0.305425 6 Li s - 65 0.280144 5 Li s 123 0.278977 7 Li s + 33 0.556475 2 H s 53 0.556389 4 H s + 98 -0.521664 6 Li s 10 -0.505039 1 Li s + 73 -0.444904 5 Li s 131 -0.445663 7 Li s + 14 0.390876 1 Li s 102 0.326240 6 Li s + 65 0.277863 5 Li s 123 0.278091 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.957276D-02 - MO Center= -7.1D-03, -7.5D-01, -2.4D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.987980D-02 + MO Center= -1.4D-02, -7.1D-01, -1.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.919714 5 Li s 131 -0.923016 7 Li s - 33 0.341347 2 H s 53 -0.339026 4 H s - 69 -0.307243 5 Li s 127 0.307972 7 Li s - 65 -0.299996 5 Li s 75 -0.300166 5 Li py - 123 0.301441 7 Li s 133 0.299677 7 Li py + 73 0.981763 5 Li s 131 -0.981294 7 Li s + 33 0.336519 2 H s 53 -0.337051 4 H s + 69 -0.306637 5 Li s 127 0.306603 7 Li s + 75 -0.304094 5 Li py 133 0.303655 7 Li py + 65 -0.297843 5 Li s 123 0.297677 7 Li s - Vector 17 Occ=0.000000D+00 E=-6.011397D-02 - MO Center= 2.0D-02, 1.7D+00, 2.9D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.002150D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.570623 1 Li s 98 -1.576821 6 Li s - 14 0.814317 1 Li s 102 -0.807503 6 Li s - 150 0.560667 8 H s 43 -0.539702 3 H s - 99 0.350925 6 Li px 101 0.345082 6 Li pz - 11 0.342543 1 Li px 13 0.336897 1 Li pz + 10 1.593458 1 Li s 98 -1.599031 6 Li s + 14 0.566721 1 Li s 102 -0.566370 6 Li s + 150 0.532931 8 H s 43 -0.516419 3 H s + 99 0.350633 6 Li px 11 0.344039 1 Li px + 101 0.345057 6 Li pz 13 0.338243 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.065707D-02 - MO Center= 5.1D-03, -4.9D-01, 6.2D-03, r^2= 6.4D+01 + Vector 18 Occ=0.000000D+00 E=-5.049632D-02 + MO Center= 1.7D-03, -4.6D-01, -1.5D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.916692 5 Li s 131 1.911952 7 Li s - 102 -1.122844 6 Li s 14 -0.958937 1 Li s - 104 -0.521969 6 Li py 16 -0.466708 1 Li py - 15 -0.463874 1 Li px 103 0.466111 6 Li px - 17 -0.458646 1 Li pz 105 0.456650 6 Li pz + 73 1.982017 5 Li s 131 1.983212 7 Li s + 102 -1.155632 6 Li s 14 -1.058682 1 Li s + 104 -0.519062 6 Li py 15 -0.467819 1 Li px + 16 -0.469102 1 Li py 17 -0.462929 1 Li pz + 103 0.461833 6 Li px 105 0.451873 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.468669D-02 - MO Center= -5.6D-02, 3.3D-01, 3.7D-02, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.461896D-02 + MO Center= -2.1D-03, 1.0D-01, -1.2D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.942382 7 Li pz 132 0.936096 7 Li px - 76 -0.923634 5 Li pz 74 0.905834 5 Li px - 131 0.877681 7 Li s 73 -0.700764 5 Li s - 127 0.657544 7 Li s 69 -0.642594 5 Li s - 17 0.626347 1 Li pz 15 -0.619935 1 Li px + 76 -0.861120 5 Li pz 134 -0.856092 7 Li pz + 74 0.847416 5 Li px 132 0.846727 7 Li px + 17 0.672794 1 Li pz 15 -0.655923 1 Li px + 105 0.658410 6 Li pz 69 -0.649165 5 Li s + 103 -0.644596 6 Li px 127 0.647240 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.450897D-02 - MO Center= -2.0D-01, -3.8D+00, -3.0D-01, r^2= 5.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.428170D-02 + MO Center= -1.9D-01, -3.8D+00, -2.0D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.892597 1 Li s 73 -7.305955 5 Li s - 131 -7.269131 7 Li s 102 6.686707 6 Li s - 16 2.145899 1 Li py 104 1.872786 6 Li py - 74 1.038428 5 Li px 134 1.034990 7 Li pz - 75 1.014021 5 Li py 133 1.000736 7 Li py + 14 7.869129 1 Li s 73 -7.456409 5 Li s + 131 -7.466036 7 Li s 102 7.051571 6 Li s + 16 2.124062 1 Li py 104 1.956569 6 Li py + 134 1.058706 7 Li pz 75 1.045781 5 Li py + 74 1.034604 5 Li px 133 1.037147 7 Li py - Vector 21 Occ=0.000000D+00 E=-4.366577D-02 - MO Center= 7.1D-02, -3.2D+00, 5.3D-02, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-4.330910D-02 + MO Center= 2.4D-02, -3.3D+00, 6.0D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.890356 6 Li s 14 9.052211 1 Li s - 104 -2.376269 6 Li py 43 -2.326069 3 H s - 150 2.313267 8 H s 16 2.035607 1 Li py - 10 1.429193 1 Li s 98 -1.421919 6 Li s - 15 1.186976 1 Li px 17 1.181603 1 Li pz + 102 -9.809521 6 Li s 14 9.234155 1 Li s + 43 -2.350485 3 H s 150 2.344121 8 H s + 104 -2.332008 6 Li py 16 2.068542 1 Li py + 10 1.452713 1 Li s 98 -1.451105 6 Li s + 15 1.206919 1 Li px 17 1.200812 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.230188D-02 - MO Center= 1.7D-02, 1.5D+00, 2.4D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.228543D-02 + MO Center= 2.9D-02, 1.7D+00, 3.6D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.462467 5 Li s 131 -11.451605 7 Li s - 75 -2.499868 5 Li py 133 2.483325 7 Li py - 17 1.516971 1 Li pz 15 -1.501987 1 Li px - 105 1.502544 6 Li pz 103 -1.485672 6 Li px - 134 1.433359 7 Li pz 74 -1.404363 5 Li px + 73 11.307174 5 Li s 131 -11.298434 7 Li s + 75 -2.458176 5 Li py 133 2.442494 7 Li py + 17 1.470892 1 Li pz 105 1.463741 6 Li pz + 134 1.463975 7 Li pz 15 -1.453099 1 Li px + 103 -1.443912 6 Li px 74 -1.433376 5 Li px - Vector 23 Occ=0.000000D+00 E=-4.004506D-02 - MO Center= 1.7D-02, 2.0D+00, 2.1D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.980856D-02 + MO Center= 2.6D-02, 2.0D+00, 3.7D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.399298 1 Li s 73 -6.394683 5 Li s - 131 -6.385216 7 Li s 102 6.313960 6 Li s - 75 1.860429 5 Li py 133 1.847532 7 Li py - 134 1.224316 7 Li pz 74 1.204208 5 Li px - 76 -1.163296 5 Li pz 132 -1.156018 7 Li px + 14 6.436297 1 Li s 73 -6.431406 5 Li s + 131 -6.435990 7 Li s 102 6.371212 6 Li s + 75 1.874953 5 Li py 133 1.864143 7 Li py + 134 1.233771 7 Li pz 74 1.205703 5 Li px + 76 -1.158354 5 Li pz 132 -1.149401 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.898362D-02 - MO Center= 8.9D-03, 2.8D-01, 9.9D-03, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.877580D-02 + MO Center= 3.4D-03, 2.6D-01, 5.2D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.898031 7 Li px 74 0.892653 5 Li px - 76 0.887118 5 Li pz 134 -0.881924 7 Li pz - 103 0.525378 6 Li px 105 -0.527916 6 Li pz - 17 0.512874 1 Li pz 15 -0.507187 1 Li px + 132 -0.880745 7 Li px 74 0.871599 5 Li px + 76 0.866905 5 Li pz 134 -0.857826 7 Li pz + 105 -0.548404 6 Li pz 17 0.538631 1 Li pz + 103 0.539136 6 Li px 15 -0.531436 1 Li px + 66 -0.109353 5 Li px 124 0.108910 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.786736D-02 - MO Center= 1.3D-02, -7.1D-01, 1.1D-02, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.779375D-02 + MO Center= 4.3D-04, -6.9D-01, -2.3D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.627604 6 Li pz 17 -2.569344 1 Li pz - 103 -2.576898 6 Li px 15 2.532466 1 Li px - 132 -1.820515 7 Li px 74 1.802009 5 Li px - 76 1.793760 5 Li pz 134 -1.779153 7 Li pz - 101 0.771713 6 Li pz 13 -0.762291 1 Li pz + 105 2.581733 6 Li pz 17 -2.551898 1 Li pz + 103 -2.539445 6 Li px 15 2.512245 1 Li px + 74 1.776728 5 Li px 132 -1.784150 7 Li px + 76 1.756745 5 Li pz 134 -1.748723 7 Li pz + 101 0.781281 6 Li pz 13 -0.774564 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.535487D-02 - MO Center= 2.7D-02, -3.7D-01, 2.2D-02, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-3.514203D-02 + MO Center= 1.3D-02, -3.1D-01, 1.1D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.342333 6 Li s 14 18.235193 1 Li s - 103 4.276298 6 Li px 15 4.194007 1 Li px - 105 4.210880 6 Li pz 17 4.123574 1 Li pz - 16 -1.786555 1 Li py 104 1.483597 6 Li py - 74 -1.213461 5 Li px 132 -1.199394 7 Li px + 14 17.935378 1 Li s 102 -17.973229 6 Li s + 103 4.235751 6 Li px 15 4.162257 1 Li px + 105 4.176370 6 Li pz 17 4.086530 1 Li pz + 16 -1.967811 1 Li py 104 1.657054 6 Li py + 74 -1.245125 5 Li px 132 -1.243280 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.309438D-02 - MO Center= -1.1D-02, 1.6D+00, 4.5D-02, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-3.285651D-02 + MO Center= 2.1D-02, 1.6D+00, 2.2D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.410120 1 Li s 73 -7.986990 5 Li s - 131 -7.833620 7 Li s 102 7.365950 6 Li s - 75 2.227809 5 Li py 133 2.231982 7 Li py - 10 -1.040851 1 Li s 53 1.021212 4 H s - 33 1.014326 2 H s 98 -0.904997 6 Li s + 14 8.661881 1 Li s 73 -8.266177 5 Li s + 131 -8.282755 7 Li s 102 7.847144 6 Li s + 75 2.282290 5 Li py 133 2.278723 7 Li py + 10 -1.031026 1 Li s 33 1.003517 2 H s + 53 1.002674 4 H s 98 -0.924223 6 Li s - Vector 28 Occ=0.000000D+00 E=-3.204867D-02 - MO Center= -6.5D-03, -1.4D+00, -1.8D-02, r^2= 4.0D+01 + Vector 28 Occ=0.000000D+00 E=-3.193699D-02 + MO Center= -2.0D-02, -1.4D+00, -2.8D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.619128 6 Li s 14 -9.408454 1 Li s - 150 4.993399 8 H s 43 -4.921092 3 H s - 104 3.665550 6 Li py 16 -3.282432 1 Li py - 10 2.347667 1 Li s 98 -2.223073 6 Li s - 131 -1.265106 7 Li s 132 -1.158837 7 Li px + 102 11.338108 6 Li s 14 -9.603400 1 Li s + 150 5.055776 8 H s 43 -5.002485 3 H s + 104 3.405627 6 Li py 16 -3.080616 1 Li py + 10 2.390567 1 Li s 98 -2.278854 6 Li s + 132 -0.970305 7 Li px 11 0.947236 1 Li px - Vector 29 Occ=0.000000D+00 E=-3.184237D-02 - MO Center= 1.1D-02, -2.4D-01, -3.2D-02, r^2= 7.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.170670D-02 + MO Center= -1.0D-02, -2.5D-01, -2.6D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.740290 5 Li s 131 -19.738052 7 Li s - 76 3.917997 5 Li pz 134 3.904030 7 Li pz - 74 -3.828199 5 Li px 132 -3.828626 7 Li px - 33 0.950530 2 H s 53 -0.941770 4 H s - 17 0.589331 1 Li pz 105 0.574136 6 Li pz + 73 20.305549 5 Li s 131 -20.269397 7 Li s + 76 3.977153 5 Li pz 134 3.957290 7 Li pz + 74 -3.893245 5 Li px 132 -3.902299 7 Li px + 33 0.923614 2 H s 53 -0.923869 4 H s + 17 0.657198 1 Li pz 105 0.657048 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.135273D-02 - MO Center= 3.0D-02, 2.8D-01, 2.9D-02, r^2= 5.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.142536D-02 + MO Center= 3.2D-02, 3.7D-01, 3.3D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -14.404455 5 Li s 131 -14.363063 7 Li s - 14 14.046750 1 Li s 102 13.797313 6 Li s - 75 2.819235 5 Li py 133 2.798618 7 Li py - 98 2.268210 6 Li s 10 2.148001 1 Li s - 134 2.022799 7 Li pz 74 1.990733 5 Li px + 73 -15.365216 5 Li s 131 -15.392232 7 Li s + 14 15.103952 1 Li s 102 14.773244 6 Li s + 75 2.961248 5 Li py 133 2.940373 7 Li py + 98 2.315127 6 Li s 10 2.213276 1 Li s + 134 2.130851 7 Li pz 16 2.094099 1 Li py - Vector 31 Occ=0.000000D+00 E=-2.739419D-02 - MO Center= 4.2D-02, 2.3D+00, 5.5D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.709627D-02 + MO Center= 4.1D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 75.224143 1 Li s 102 -74.934786 6 Li s - 15 8.881579 1 Li px 17 8.767527 1 Li pz - 103 8.676143 6 Li px 105 8.508582 6 Li pz - 104 -5.531039 6 Li py 16 4.986415 1 Li py - 74 3.236837 5 Li px 132 3.222762 7 Li px + 14 75.794084 1 Li s 102 -75.729836 6 Li s + 15 8.926728 1 Li px 17 8.809248 1 Li pz + 103 8.734144 6 Li px 105 8.566035 6 Li pz + 104 -5.648203 6 Li py 16 5.016626 1 Li py + 74 3.234901 5 Li px 132 3.237188 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.365131D-02 - MO Center= -4.4D-02, -2.3D+00, -5.7D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.374604D-02 + MO Center= -4.4D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.058646 6 Li s 73 -36.729504 5 Li s - 131 -36.644515 7 Li s 14 36.250083 1 Li s - 104 7.017183 6 Li py 16 6.759360 1 Li py - 75 5.638274 5 Li py 133 5.593122 7 Li py - 134 3.399527 7 Li pz 15 3.338110 1 Li px + 102 38.495187 6 Li s 14 37.428213 1 Li s + 73 -37.476664 5 Li s 131 -37.466868 7 Li s + 104 7.188118 6 Li py 16 6.919659 1 Li py + 75 5.749265 5 Li py 133 5.712585 7 Li py + 134 3.528996 7 Li pz 15 3.497930 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.187428D-02 - MO Center= -6.4D-02, -1.9D+00, -7.2D-02, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.190210D-02 + MO Center= -5.1D-02, -1.9D+00, -6.0D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.042352 5 Li s 131 -25.980088 7 Li s - 75 -6.137758 5 Li py 133 6.115629 7 Li py - 17 4.350754 1 Li pz 15 -4.281229 1 Li px - 105 4.250879 6 Li pz 103 -4.174241 6 Li px - 69 2.775462 5 Li s 127 -2.771895 7 Li s + 73 28.104424 5 Li s 131 -28.126868 7 Li s + 75 -6.346038 5 Li py 133 6.334258 7 Li py + 17 4.446755 1 Li pz 15 -4.371264 1 Li px + 105 4.377799 6 Li pz 103 -4.307265 6 Li px + 69 2.811517 5 Li s 127 -2.811849 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.713728D-02 - MO Center= 8.2D-03, -3.8D-01, 6.1D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.686721D-02 + MO Center= 1.2D-03, -3.8D-01, -5.7D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.142192 6 Li pz 103 -5.041041 6 Li px - 17 -4.958293 1 Li pz 15 4.901484 1 Li px - 132 -3.782477 7 Li px 76 3.718770 5 Li pz - 74 3.649476 5 Li px 134 -3.590159 7 Li pz - 101 -1.001899 6 Li pz 13 0.996132 1 Li pz + 105 5.130140 6 Li pz 17 -5.024817 1 Li pz + 103 -5.047564 6 Li px 15 4.945931 1 Li px + 132 -3.734763 7 Li px 74 3.663192 5 Li px + 76 3.675281 5 Li pz 134 -3.603532 7 Li pz + 101 -0.998998 6 Li pz 13 0.991961 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.478810D-02 - MO Center= -1.1D-02, -9.9D-01, -1.6D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.453058D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.856447 1 Li s 102 -20.429242 6 Li s - 103 5.577414 6 Li px 105 5.513626 6 Li pz - 15 5.410238 1 Li px 16 -5.320601 1 Li py - 17 5.320651 1 Li pz 104 5.000985 6 Li py - 132 -2.361907 7 Li px 74 -2.319582 5 Li px + 14 22.216194 1 Li s 102 -21.992843 6 Li s + 103 5.763340 6 Li px 105 5.696875 6 Li pz + 15 5.591068 1 Li px 17 5.477683 1 Li pz + 16 -5.327681 1 Li py 104 4.938092 6 Li py + 132 -2.313985 7 Li px 74 -2.284524 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.312982D-02 - MO Center= 2.3D-02, 1.0D+00, 2.9D-02, r^2= 7.4D+01 + Vector 36 Occ=0.000000D+00 E=-1.348545D-02 + MO Center= 2.1D-02, 1.1D+00, 2.6D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.616075 5 Li s 131 -46.531826 7 Li s - 134 7.565735 7 Li pz 74 -7.425963 5 Li px - 76 7.334974 5 Li pz 132 -7.226024 7 Li px - 75 -4.865536 5 Li py 133 4.779046 7 Li py - 69 2.683682 5 Li s 127 -2.662587 7 Li s + 73 45.356971 5 Li s 131 -45.370175 7 Li s + 134 7.488683 7 Li pz 74 -7.346731 5 Li px + 76 7.268748 5 Li pz 132 -7.173278 7 Li px + 75 -4.721487 5 Li py 133 4.648569 7 Li py + 17 2.275746 1 Li pz 105 2.261455 6 Li pz - Vector 37 Occ=0.000000D+00 E=-1.156272D-02 - MO Center= 1.9D-02, 1.6D+00, 4.6D-02, r^2= 4.3D+01 + Vector 37 Occ=0.000000D+00 E=-1.158692D-02 + MO Center= 2.7D-02, 1.4D+00, 3.3D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.903621 5 Li s 131 -17.607425 7 Li s - 69 -7.415540 5 Li s 127 7.448715 7 Li s - 75 -4.095207 5 Li py 133 4.036335 7 Li py - 33 -3.950024 2 H s 53 3.898123 4 H s - 71 2.600131 5 Li py 129 -2.598304 7 Li py + 73 15.533179 5 Li s 131 -15.429879 7 Li s + 69 -7.421588 5 Li s 127 7.423146 7 Li s + 33 -3.897980 2 H s 53 3.889149 4 H s + 75 -3.869164 5 Li py 133 3.838511 7 Li py + 71 2.606507 5 Li py 129 -2.591206 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.053409D-02 - MO Center= -5.8D-02, -2.0D+00, -7.6D-02, r^2= 6.0D+01 + Vector 38 Occ=0.000000D+00 E=-1.054910D-02 + MO Center= -5.2D-02, -1.9D+00, -6.4D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.977743 1 Li s 131 -29.472984 7 Li s - 73 -29.051347 5 Li s 102 28.546288 6 Li s - 104 5.726133 6 Li py 16 5.540118 1 Li py - 133 4.201060 7 Li py 75 4.159215 5 Li py - 53 4.048009 4 H s 33 4.003446 2 H s + 14 29.403089 1 Li s 73 -28.761739 5 Li s + 131 -28.760052 7 Li s 102 28.127586 6 Li s + 104 5.640416 6 Li py 16 5.448733 1 Li py + 33 4.162158 2 H s 53 4.172256 4 H s + 75 4.135287 5 Li py 133 4.110624 7 Li py - Vector 39 Occ=0.000000D+00 E=-8.713973D-03 - MO Center= 6.4D-02, 2.7D+00, 6.7D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.643955D-03 + MO Center= 5.4D-02, 2.7D+00, 7.2D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.256845 1 Li s 73 -22.106493 5 Li s - 131 -22.042947 7 Li s 102 21.125645 6 Li s - 69 5.143850 5 Li s 127 5.125285 7 Li s - 98 -4.157342 6 Li s 75 4.119412 5 Li py - 133 4.078168 7 Li py 10 -3.935014 1 Li s + 14 21.233527 1 Li s 73 -20.407759 5 Li s + 131 -20.434446 7 Li s 102 19.832949 6 Li s + 69 5.184358 5 Li s 127 5.190968 7 Li s + 98 -4.081854 6 Li s 10 -3.948887 1 Li s + 75 3.870581 5 Li py 133 3.844352 7 Li py - Vector 40 Occ=0.000000D+00 E= 8.478569D-05 - MO Center= 1.9D-02, -7.3D-01, 1.4D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 3.605542D-04 + MO Center= 6.1D-03, -7.2D-01, 2.5D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.940404 1 Li s 102 -102.204852 6 Li s - 15 12.760912 1 Li px 17 12.598384 1 Li pz - 103 12.488707 6 Li px 105 12.249385 6 Li pz - 10 10.036848 1 Li s 98 -9.467095 6 Li s - 104 -8.251658 6 Li py 16 7.249747 1 Li py + 14 103.088500 1 Li s 102 -103.319820 6 Li s + 15 12.853154 1 Li px 17 12.686041 1 Li pz + 103 12.584206 6 Li px 105 12.342786 6 Li pz + 10 10.174147 1 Li s 98 -9.834904 6 Li s + 104 -8.321647 6 Li py 16 7.293723 1 Li py - Vector 41 Occ=0.000000D+00 E= 2.800048D-03 - MO Center= -6.3D-02, -1.7D+00, -6.9D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.021355D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.928210 6 Li s 73 -14.257089 5 Li s - 131 -14.292036 7 Li s 14 10.848107 1 Li s - 98 7.120983 6 Li s 69 -6.654874 5 Li s - 127 -6.649483 7 Li s 10 6.337196 1 Li s - 100 3.561414 6 Li py 12 3.408203 1 Li py + 102 15.713773 6 Li s 73 -13.570255 5 Li s + 131 -13.572899 7 Li s 14 11.656959 1 Li s + 98 6.823948 6 Li s 69 -6.520539 5 Li s + 127 -6.518905 7 Li s 10 6.353949 1 Li s + 100 3.497737 6 Li py 12 3.385274 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.114528D-02 - MO Center= 2.3D-03, 9.7D-02, 3.0D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.130933D-02 + MO Center= 2.9D-03, 1.1D-01, 3.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.925703 7 Li px 72 0.908848 5 Li pz - 70 0.899230 5 Li px 130 -0.881897 7 Li pz - 132 0.705067 7 Li px 74 -0.695888 5 Li px - 76 -0.696214 5 Li pz 134 0.686792 7 Li pz - 13 0.663909 1 Li pz 101 -0.661934 6 Li pz + 128 -0.921033 7 Li px 70 0.902409 5 Li px + 72 0.906213 5 Li pz 130 -0.887214 7 Li pz + 132 0.710442 7 Li px 74 -0.698397 5 Li px + 76 -0.698858 5 Li pz 134 0.687414 7 Li pz + 13 0.661651 1 Li pz 101 -0.661745 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.297448D-02 - MO Center= 1.8D-02, 1.3D+00, 2.9D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.294504D-02 + MO Center= 2.2D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.643194 5 Li s 131 -22.597638 7 Li s - 127 4.231421 7 Li s 69 -4.203927 5 Li s - 76 3.996119 5 Li pz 134 4.010380 7 Li pz - 74 -3.942996 5 Li px 132 -3.927918 7 Li px - 33 -3.196571 2 H s 53 3.189462 4 H s + 73 21.825055 5 Li s 131 -21.820747 7 Li s + 69 -4.319130 5 Li s 127 4.320332 7 Li s + 76 3.894268 5 Li pz 134 3.908908 7 Li pz + 74 -3.852438 5 Li px 132 -3.840646 7 Li px + 33 -3.229291 2 H s 53 3.229788 4 H s - Vector 44 Occ=0.000000D+00 E= 2.392452D-02 - MO Center= -2.0D-02, -9.1D-01, -2.4D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.400410D-02 + MO Center= -1.5D-02, -9.1D-01, -1.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.851740 1 Li s 102 -55.637768 6 Li s - 10 15.269642 1 Li s 98 -15.252194 6 Li s - 15 5.946625 1 Li px 17 5.873402 1 Li pz - 103 5.789684 6 Li px 105 5.674922 6 Li pz - 11 5.021575 1 Li px 13 4.951349 1 Li pz + 14 55.508117 1 Li s 102 -55.418690 6 Li s + 10 15.367596 1 Li s 98 -15.366448 6 Li s + 15 5.885091 1 Li px 17 5.814144 1 Li pz + 103 5.736297 6 Li px 105 5.625279 6 Li pz + 11 5.042617 1 Li px 13 4.974365 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.646362D-02 - MO Center= 1.4D-02, 2.9D-01, 1.4D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.642242D-02 + MO Center= 7.4D-03, 3.2D-01, 8.4D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.139506 6 Li s 131 -24.360523 7 Li s - 14 24.236736 1 Li s 73 -24.296806 5 Li s - 69 -9.909682 5 Li s 127 -9.897152 7 Li s - 98 6.038966 6 Li s 10 5.883394 1 Li s - 104 4.375779 6 Li py 16 4.174172 1 Li py + 102 24.175197 6 Li s 14 23.869190 1 Li s + 73 -23.668664 5 Li s 131 -23.671734 7 Li s + 69 -9.656417 5 Li s 127 -9.653464 7 Li s + 98 5.800065 6 Li s 10 5.743652 1 Li s + 104 4.239789 6 Li py 16 4.090342 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.802938D-02 - MO Center= 6.2D-04, 3.9D-01, 1.7D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.810000D-02 + MO Center= 8.3D-03, 3.7D-01, 7.0D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.613562 5 Li s 127 4.602576 7 Li s - 102 -3.434031 6 Li s 14 -3.042570 1 Li s - 43 2.747539 3 H s 150 2.643097 8 H s - 98 -2.576436 6 Li s 73 2.464871 5 Li s - 71 -2.443096 5 Li py 129 -2.447044 7 Li py + 69 4.702374 5 Li s 127 4.703248 7 Li s + 102 -3.695417 6 Li s 14 -3.511803 1 Li s + 131 2.768638 7 Li s 73 2.734246 5 Li s + 43 2.698099 3 H s 150 2.619302 8 H s + 98 -2.565654 6 Li s 71 -2.461022 5 Li py - Vector 47 Occ=0.000000D+00 E= 3.991729D-02 - MO Center= 1.3D-02, 3.5D-01, 3.6D-03, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.960665D-02 + MO Center= 5.4D-03, 3.5D-01, 1.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.071633 5 Li s 131 -28.029001 7 Li s - 33 -5.110530 2 H s 53 5.102841 4 H s - 75 -4.085586 5 Li py 133 4.045776 7 Li py - 69 3.920290 5 Li s 127 -3.889049 7 Li s - 134 3.175707 7 Li pz 74 -3.107841 5 Li px + 73 27.686555 5 Li s 131 -27.689408 7 Li s + 33 -5.170159 2 H s 53 5.170406 4 H s + 75 -4.031767 5 Li py 133 4.002104 7 Li py + 69 3.658703 5 Li s 127 -3.654628 7 Li s + 134 3.151768 7 Li pz 74 -3.083629 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.110978D-02 - MO Center= 2.5D-02, 5.7D-01, 2.4D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.106402D-02 + MO Center= 2.0D-02, 5.8D-01, 2.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.612847 6 Li s 69 -8.445176 5 Li s - 127 -8.462907 7 Li s 14 7.777396 1 Li s - 131 -7.088329 7 Li s 73 -6.892310 5 Li s - 43 3.874221 3 H s 150 3.889713 8 H s - 104 1.969673 6 Li py 53 1.833975 4 H s + 102 8.580548 6 Li s 69 -8.527393 5 Li s + 127 -8.527861 7 Li s 14 8.037391 1 Li s + 73 -7.097823 5 Li s 131 -7.096036 7 Li s + 43 3.892401 3 H s 150 3.891015 8 H s + 104 1.972251 6 Li py 33 1.852758 2 H s - Vector 49 Occ=0.000000D+00 E= 4.961819D-02 - MO Center= -2.2D-02, -1.3D-01, -2.2D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 4.998524D-02 + MO Center= -1.7D-02, -1.2D-01, -1.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 16.140853 1 Li s 98 -16.131570 6 Li s - 14 -15.905245 1 Li s 102 15.119921 6 Li s - 43 -4.707603 3 H s 150 4.645353 8 H s - 100 -4.179758 6 Li py 12 3.930116 1 Li py - 16 -3.198615 1 Li py 104 3.120485 6 Li py + 10 16.599980 1 Li s 14 -16.551592 1 Li s + 98 -16.565850 6 Li s 102 15.992951 6 Li s + 43 -4.606221 3 H s 150 4.549777 8 H s + 100 -4.185370 6 Li py 12 3.942678 1 Li py + 16 -3.188817 1 Li py 104 3.165790 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.001016D-02 - MO Center= -1.4D-01, -4.7D-01, -1.3D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.012266D-02 + MO Center= -8.3D-02, -4.7D-01, -8.6D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.557572 1 Li pz 15 -2.517748 1 Li px - 13 -2.428854 1 Li pz 11 2.385292 1 Li px - 105 -2.361080 6 Li pz 103 2.326309 6 Li px - 101 2.153224 6 Li pz 99 -2.123948 6 Li px - 74 -1.836322 5 Li px 134 1.807274 7 Li pz + 17 2.533117 1 Li pz 15 -2.497449 1 Li px + 105 -2.416747 6 Li pz 13 -2.378149 1 Li pz + 103 2.374278 6 Li px 11 2.342777 1 Li px + 101 2.218757 6 Li pz 99 -2.180556 6 Li px + 74 -1.821625 5 Li px 134 1.792624 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.201487D-02 - MO Center= 9.1D-02, -1.8D+00, 8.0D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.205939D-02 + MO Center= 4.2D-02, -1.8D+00, 3.3D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.567529 5 Li s 131 -12.570246 7 Li s - 69 -7.878397 5 Li s 127 7.877953 7 Li s - 33 4.246545 2 H s 53 -4.248308 4 H s - 99 2.517513 6 Li px 101 -2.529280 6 Li pz - 75 -2.374099 5 Li py 133 2.366017 7 Li py + 73 12.647183 5 Li s 131 -12.641652 7 Li s + 69 -7.846471 5 Li s 127 7.844345 7 Li s + 33 4.320076 2 H s 53 -4.321337 4 H s + 101 -2.481626 6 Li pz 99 2.449048 6 Li px + 75 -2.376406 5 Li py 133 2.366744 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.222575D-02 - MO Center= -7.8D-04, -1.3D+00, -1.2D-02, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.247327D-02 + MO Center= -8.4D-03, -1.3D+00, -1.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.981603 6 Li s 14 32.118305 1 Li s - 98 15.707496 6 Li s 10 -15.349897 1 Li s - 150 5.083181 8 H s 43 -4.972959 3 H s - 103 4.315102 6 Li px 15 4.267343 1 Li px - 105 4.268136 6 Li pz 17 4.216423 1 Li pz + 102 -32.917660 6 Li s 14 32.206097 1 Li s + 98 15.386961 6 Li s 10 -15.082637 1 Li s + 150 5.185907 8 H s 43 -5.091228 3 H s + 103 4.326453 6 Li px 15 4.284263 1 Li px + 105 4.255710 6 Li pz 17 4.226344 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.854211D-02 - MO Center= -2.4D-02, -1.2D+00, -2.8D-02, r^2= 2.1D+01 + Vector 53 Occ=0.000000D+00 E= 6.868303D-02 + MO Center= -2.3D-02, -1.1D+00, -2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.012100 6 Li s 73 -11.372493 5 Li s - 131 -11.346823 7 Li s 14 11.011283 1 Li s - 69 9.280893 5 Li s 127 9.272339 7 Li s - 33 -7.400933 2 H s 53 -7.398221 4 H s - 98 -5.216830 6 Li s 10 -4.919061 1 Li s + 102 10.743386 6 Li s 73 -10.335813 5 Li s + 131 -10.323339 7 Li s 14 10.229619 1 Li s + 69 8.233172 5 Li s 127 8.231878 7 Li s + 33 -7.632920 2 H s 53 -7.635359 4 H s + 98 -4.206590 6 Li s 10 -4.101271 1 Li s - Vector 54 Occ=0.000000D+00 E= 7.019716D-02 - MO Center= -1.5D-02, -5.4D-01, -1.3D-02, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 7.023928D-02 + MO Center= -9.9D-03, -5.1D-01, -1.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.976406 1 Li s 73 -21.114894 5 Li s - 131 -21.189622 7 Li s 102 19.466856 6 Li s - 10 -17.269178 1 Li s 69 16.743786 5 Li s - 98 -16.785286 6 Li s 127 16.748101 7 Li s - 33 6.714485 2 H s 53 6.711523 4 H s + 14 22.750642 1 Li s 73 -21.160224 5 Li s + 131 -21.179763 7 Li s 102 19.729008 6 Li s + 10 -17.442475 1 Li s 69 17.222760 5 Li s + 127 17.225317 7 Li s 98 -17.023566 6 Li s + 43 -6.547693 3 H s 150 -6.564418 8 H s - Vector 55 Occ=0.000000D+00 E= 7.255396D-02 - MO Center= -2.8D-03, 3.4D-01, -3.7D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.238237D-02 + MO Center= -3.3D-03, 3.4D-01, -1.5D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -27.253592 6 Li s 14 25.866004 1 Li s - 43 7.288279 3 H s 150 -6.615691 8 H s - 103 4.338289 6 Li px 105 4.276152 6 Li pz - 15 4.220357 1 Li px 17 4.163761 1 Li pz - 98 3.832844 6 Li s 10 -2.090353 1 Li s + 102 -28.497278 6 Li s 14 27.185324 1 Li s + 43 7.204419 3 H s 150 -6.631190 8 H s + 103 4.482996 6 Li px 105 4.412516 6 Li pz + 15 4.376609 1 Li px 17 4.306698 1 Li pz + 98 3.737339 6 Li s 10 -2.244566 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.368914D-02 - MO Center= -5.8D-03, -4.5D-01, -1.1D-02, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.353596D-02 + MO Center= -8.4D-03, -4.4D-01, -1.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.914268 5 Li s 131 -17.876018 7 Li s - 134 3.073095 7 Li pz 74 -3.018852 5 Li px - 76 3.024916 5 Li pz 132 -2.971905 7 Li px - 53 -1.452962 4 H s 97 -1.448652 6 Li pz - 9 -1.437992 1 Li pz 33 1.434768 2 H s + 73 16.210987 5 Li s 131 -16.194244 7 Li s + 134 2.854502 7 Li pz 74 -2.805681 5 Li px + 76 2.819360 5 Li pz 132 -2.775166 7 Li px + 53 -1.719950 4 H s 33 1.708427 2 H s + 9 -1.440675 1 Li pz 97 -1.442429 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.557672D-02 - MO Center= 8.8D-03, 8.9D-01, 1.6D-02, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 8.526970D-02 + MO Center= 1.0D-02, 8.5D-01, 1.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.800809 5 Li s 131 -14.775031 7 Li s - 69 -7.639054 5 Li s 127 7.646053 7 Li s - 33 -5.791607 2 H s 53 5.776483 4 H s - 71 2.810759 5 Li py 129 -2.795921 7 Li py - 75 -2.408510 5 Li py 133 2.383833 7 Li py + 73 15.024057 5 Li s 131 -15.016120 7 Li s + 69 -7.512621 5 Li s 127 7.521950 7 Li s + 33 -5.711026 2 H s 53 5.708866 4 H s + 71 2.730419 5 Li py 129 -2.717305 7 Li py + 75 -2.400772 5 Li py 133 2.378005 7 Li py - Vector 58 Occ=0.000000D+00 E= 9.992919D-02 - MO Center= 9.7D-03, -2.9D-01, 4.5D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.981900D-02 + MO Center= 5.6D-03, -3.3D-01, 2.9D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.597342 1 Li s 102 11.314400 6 Li s - 73 -11.055673 5 Li s 131 -11.093953 7 Li s - 69 -10.343923 5 Li s 127 -10.321542 7 Li s - 33 5.244795 2 H s 53 5.257865 4 H s - 43 4.390092 3 H s 150 4.258733 8 H s + 14 11.403335 1 Li s 102 11.032329 6 Li s + 73 -10.832302 5 Li s 131 -10.834480 7 Li s + 69 -10.107826 5 Li s 127 -10.101732 7 Li s + 33 5.457084 2 H s 53 5.459634 4 H s + 43 4.316353 3 H s 150 4.202617 8 H s - Vector 59 Occ=0.000000D+00 E= 1.099967D-01 - MO Center= -1.5D-02, -4.7D-01, -1.7D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.105894D-01 + MO Center= -1.5D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.641021 6 Li s 14 47.361652 1 Li s - 10 11.572691 1 Li s 98 -11.496457 6 Li s - 15 5.419700 1 Li px 17 5.355373 1 Li pz - 103 5.313069 6 Li px 105 5.207867 6 Li pz - 104 -4.293205 6 Li py 11 3.952244 1 Li px + 14 47.543432 1 Li s 102 -47.750624 6 Li s + 10 11.789842 1 Li s 98 -11.744921 6 Li s + 15 5.418328 1 Li px 17 5.351894 1 Li pz + 103 5.301461 6 Li px 105 5.195714 6 Li pz + 104 -4.302596 6 Li py 11 4.018595 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.238546D-01 - MO Center= 2.7D-04, -1.0D-01, -1.4D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.235388D-01 + MO Center= -2.4D-04, -7.4D-02, -3.4D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.565225 6 Li s 69 4.301644 5 Li s - 127 4.291650 7 Li s 73 4.069121 5 Li s - 131 4.081258 7 Li s 98 -3.892801 6 Li s - 14 -3.811461 1 Li s 10 -3.714014 1 Li s - 96 2.231662 6 Li py 65 -2.200424 5 Li s + 102 -4.143008 6 Li s 69 4.042789 5 Li s + 127 4.043809 7 Li s 73 3.822249 5 Li s + 131 3.822735 7 Li s 14 -3.716024 1 Li s + 98 -3.715246 6 Li s 10 -3.613608 1 Li s + 96 2.212356 6 Li py 65 -2.192958 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.634495D-01 - MO Center= -4.1D-03, -4.9D-01, -6.1D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.639187D-01 + MO Center= -5.8D-03, -5.1D-01, -8.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.750882 6 Li s 73 -8.119110 5 Li s - 131 -8.117313 7 Li s 14 7.998872 1 Li s - 69 -5.418955 5 Li s 127 -5.417066 7 Li s - 98 4.401935 6 Li s 10 4.179209 1 Li s - 100 2.413437 6 Li py 12 2.297224 1 Li py + 102 8.661829 6 Li s 14 8.268763 1 Li s + 73 -8.199507 5 Li s 131 -8.203348 7 Li s + 69 -5.419720 5 Li s 127 -5.418383 7 Li s + 98 4.296461 6 Li s 10 4.156782 1 Li s + 100 2.418951 6 Li py 12 2.314388 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.709113D-01 - MO Center= 6.4D-03, 4.1D-01, 9.5D-03, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.705639D-01 + MO Center= 7.6D-03, 4.2D-01, 9.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.806101 5 Li dxy 145 -0.797541 7 Li dyz - 142 -0.777403 7 Li dxy 87 0.758999 5 Li dyz - 88 0.433149 5 Li dzz 141 -0.430066 7 Li dxx - 83 -0.397572 5 Li dxx 146 0.393943 7 Li dzz - 116 0.298088 6 Li dyz 113 -0.293085 6 Li dxy + 84 0.802410 5 Li dxy 145 -0.793905 7 Li dyz + 142 -0.773128 7 Li dxy 87 0.755745 5 Li dyz + 88 0.437520 5 Li dzz 141 -0.434054 7 Li dxx + 83 -0.401976 5 Li dxx 146 0.398402 7 Li dzz + 116 0.292194 6 Li dyz 113 -0.286670 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.846010D-01 - MO Center= -2.3D-02, -7.2D-01, -2.7D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.854705D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.739014 1 Li s 102 -3.745818 6 Li s - 98 2.656082 6 Li s 10 -2.489287 1 Li s - 42 2.253193 3 H s 149 -2.237247 8 H s - 150 -1.735856 8 H s 43 1.704885 3 H s - 27 -0.816680 1 Li dyy 115 0.802617 6 Li dyy + 14 4.035267 1 Li s 102 -4.054538 6 Li s + 98 2.671120 6 Li s 10 -2.539755 1 Li s + 42 2.253665 3 H s 149 -2.238706 8 H s + 150 -1.735511 8 H s 43 1.714463 3 H s + 27 -0.823680 1 Li dyy 115 0.811013 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.956846D-01 - MO Center= -3.2D-02, -3.0D-01, -3.2D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.953223D-01 + MO Center= -1.1D-02, -3.0D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.641176 6 Li pz 95 0.634129 6 Li px - 28 -0.584150 1 Li dyz 25 0.570915 1 Li dxy - 9 0.559367 1 Li pz 141 0.554149 7 Li dxx - 7 -0.550311 1 Li px 88 -0.551367 5 Li dzz - 116 0.537869 6 Li dyz 113 -0.532649 6 Li dxy + 97 0.624445 6 Li pz 95 -0.614814 6 Li px + 9 -0.604481 1 Li pz 7 0.595119 1 Li px + 28 0.577553 1 Li dyz 25 -0.564808 1 Li dxy + 116 -0.540329 6 Li dyz 113 0.535410 6 Li dxy + 141 -0.530760 7 Li dxx 83 -0.527624 5 Li dxx - Vector 65 Occ=0.000000D+00 E= 1.960465D-01 - MO Center= 2.7D-02, 3.2D-01, 3.0D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.959598D-01 + MO Center= 9.0D-03, 3.2D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.542186 5 Li s 131 3.537018 7 Li s - 33 3.418367 2 H s 53 -3.410897 4 H s - 69 1.072152 5 Li s 127 -1.075415 7 Li s - 32 0.957774 2 H s 52 -0.954900 4 H s - 65 0.922667 5 Li s 123 -0.923562 7 Li s + 73 -3.527161 5 Li s 131 3.528152 7 Li s + 33 3.508843 2 H s 53 -3.510580 4 H s + 69 1.098332 5 Li s 127 -1.097569 7 Li s + 32 0.949925 2 H s 52 -0.949905 4 H s + 65 0.917294 5 Li s 123 -0.916742 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.242654D-01 - MO Center= -8.8D-03, -5.1D-01, -1.2D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.237835D-01 + MO Center= -8.6D-03, -5.2D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.417765 5 Li s 131 -7.414974 7 Li s - 33 -5.378732 2 H s 53 5.385633 4 H s - 52 2.016863 4 H s 32 -2.001204 2 H s - 127 1.992659 7 Li s 69 -1.978183 5 Li s - 65 -1.743601 5 Li s 123 1.741314 7 Li s + 73 7.262130 5 Li s 131 -7.266390 7 Li s + 33 -5.438165 2 H s 53 5.449670 4 H s + 52 1.993011 4 H s 69 -1.990444 5 Li s + 127 1.999064 7 Li s 32 -1.979303 2 H s + 65 -1.713036 5 Li s 123 1.710915 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.267450D-01 - MO Center= 1.4D-02, -4.0D-01, 1.2D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.286434D-01 + MO Center= 9.3D-03, -4.1D-01, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.811169 6 Li s 10 6.723730 1 Li s - 32 -5.663400 2 H s 52 -5.657168 4 H s - 69 -5.156389 5 Li s 127 -5.152751 7 Li s - 33 -3.329002 2 H s 53 -3.309064 4 H s - 125 -2.326675 7 Li py 67 -2.309407 5 Li py + 98 6.862526 6 Li s 10 6.820503 1 Li s + 32 -5.736595 2 H s 52 -5.733082 4 H s + 69 -5.204752 5 Li s 127 -5.198473 7 Li s + 33 -3.415487 2 H s 53 -3.407231 4 H s + 6 2.305474 1 Li s 125 -2.293681 7 Li py - Vector 68 Occ=0.000000D+00 E= 2.501961D-01 - MO Center= -5.5D-02, -2.5D-01, -5.3D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.501145D-01 + MO Center= -4.4D-02, -2.5D-01, -4.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.834420 1 Li s 73 -7.583182 5 Li s - 131 -7.580295 7 Li s 102 6.547920 6 Li s - 65 2.336150 5 Li s 123 2.332486 7 Li s - 69 -2.187949 5 Li s 127 -2.194700 7 Li s - 8 -1.967437 1 Li py 6 -1.947070 1 Li s + 14 8.392028 1 Li s 73 -7.314973 5 Li s + 131 -7.314350 7 Li s 102 6.483887 6 Li s + 69 -2.500738 5 Li s 127 -2.498740 7 Li s + 65 2.177240 5 Li s 123 2.177444 7 Li s + 33 1.930270 2 H s 53 1.930603 4 H s - Vector 69 Occ=0.000000D+00 E= 2.521055D-01 - MO Center= 3.2D-02, -9.1D-01, 2.7D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.519213D-01 + MO Center= 2.3D-02, -9.0D-01, 1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.437702 6 Li s 14 29.655019 1 Li s - 94 7.316790 6 Li s 6 -7.140841 1 Li s - 95 -5.703011 6 Li px 7 -5.649649 1 Li px - 97 -5.601778 6 Li pz 9 -5.566223 1 Li pz - 15 3.255110 1 Li px 17 3.214380 1 Li pz + 102 -30.516621 6 Li s 14 29.949444 1 Li s + 94 7.438278 6 Li s 6 -7.306373 1 Li s + 7 -5.735365 1 Li px 95 -5.759027 6 Li px + 9 -5.651466 1 Li pz 97 -5.656862 6 Li pz + 15 3.274207 1 Li px 17 3.232915 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.578367D-01 - MO Center= -1.8D-03, 2.5D-01, -1.0D-03, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.572587D-01 + MO Center= -7.7D-04, 2.6D-01, 3.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.087895 5 Li s 127 7.084315 7 Li s - 14 3.476947 1 Li s 73 -3.446045 5 Li s - 131 -3.441411 7 Li s 65 3.163923 5 Li s - 123 3.161299 7 Li s 10 -3.111982 1 Li s - 98 -2.926565 6 Li s 102 2.769340 6 Li s + 69 6.926384 5 Li s 127 6.928062 7 Li s + 73 -3.390556 5 Li s 131 -3.388421 7 Li s + 14 3.242224 1 Li s 65 3.173798 5 Li s + 123 3.173309 7 Li s 10 -2.940523 1 Li s + 102 2.895732 6 Li s 98 -2.806263 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.669277D-01 - MO Center= -1.1D-02, -6.3D-01, -1.4D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.678860D-01 + MO Center= -1.3D-02, -6.3D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.032289 6 Li dxx 117 -1.032438 6 Li dzz - 24 1.006938 1 Li dxx 29 -1.004764 1 Li dzz - 128 0.517469 7 Li px 72 -0.514193 5 Li pz - 83 0.376060 5 Li dxx 146 -0.373798 7 Li dzz - 70 -0.364004 5 Li px 130 0.358347 7 Li pz + 112 1.039869 6 Li dxx 117 -1.041148 6 Li dzz + 24 1.017299 1 Li dxx 29 -1.015259 1 Li dzz + 128 0.521667 7 Li px 72 -0.516183 5 Li pz + 83 0.371298 5 Li dxx 146 -0.370686 7 Li dzz + 70 -0.364721 5 Li px 28 0.362743 1 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.716921D-01 - MO Center= 1.7D-02, 8.1D-01, 2.1D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.707869D-01 + MO Center= 1.8D-02, 8.1D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.928928 5 Li s 131 -5.908425 7 Li s - 69 4.369179 5 Li s 127 -4.369601 7 Li s - 33 -2.415958 2 H s 53 2.418816 4 H s - 130 1.795326 7 Li pz 70 -1.766244 5 Li px - 72 1.751200 5 Li pz 128 -1.722200 7 Li px + 73 5.811239 5 Li s 131 -5.814297 7 Li s + 69 4.290761 5 Li s 127 -4.290126 7 Li s + 33 -2.486456 2 H s 53 2.485926 4 H s + 130 1.781234 7 Li pz 70 -1.752114 5 Li px + 72 1.732165 5 Li pz 128 -1.704882 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.914528D-01 - MO Center= -7.4D-02, 4.3D-01, -7.0D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.915458D-01 + MO Center= -5.2D-02, 5.8D-01, -4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.078689 1 Li s 102 -6.162924 6 Li s - 73 -5.627636 5 Li s 131 -5.634372 7 Li s - 6 -3.791284 1 Li s 65 3.690624 5 Li s - 123 3.687893 7 Li s 8 -3.394840 1 Li py - 7 -3.135986 1 Li px 150 3.143696 8 H s + 14 11.986808 1 Li s 73 -6.185058 5 Li s + 131 -6.183022 7 Li s 65 4.089020 5 Li s + 123 4.088097 7 Li s 8 -3.454624 1 Li py + 126 -3.229239 7 Li pz 33 -3.199553 2 H s + 53 -3.200615 4 H s 66 -3.175340 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.921605D-01 - MO Center= 5.9D-02, -1.0D-01, 5.7D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.925426D-01 + MO Center= 5.1D-02, -1.7D-01, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.803055 6 Li s 14 -18.891213 1 Li s - 10 5.571358 1 Li s 98 -5.360005 6 Li s - 94 -5.088284 6 Li s 95 4.328833 6 Li px - 97 4.246313 6 Li pz 6 3.450378 1 Li s - 7 3.265060 1 Li px 9 3.211849 1 Li pz + 102 24.967301 6 Li s 14 -21.769314 1 Li s + 94 -5.072709 6 Li s 10 4.955706 1 Li s + 98 -4.937736 6 Li s 95 4.338563 6 Li px + 97 4.258808 6 Li pz 6 4.172236 1 Li s + 7 3.769426 1 Li px 9 3.710241 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.977879D-01 - MO Center= 3.9D-03, 4.9D-02, 3.9D-03, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.976347D-01 + MO Center= -4.3D-03, -3.6D-02, -4.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.043820 1 Li s 98 -6.048136 6 Li s - 149 3.492608 8 H s 42 -3.161763 3 H s - 14 -2.910040 1 Li s 102 2.410917 6 Li s - 11 1.331219 1 Li px 13 1.314399 1 Li pz - 99 1.319878 6 Li px 101 1.295252 6 Li pz + 10 6.861933 1 Li s 98 -6.863168 6 Li s + 14 -6.283571 1 Li s 102 5.989056 6 Li s + 149 3.388472 8 H s 42 -3.154328 3 H s + 11 1.392879 1 Li px 13 1.375389 1 Li pz + 99 1.369917 6 Li px 101 1.343521 6 Li pz - Vector 76 Occ=0.000000D+00 E= 3.136384D-01 - MO Center= 1.7D-02, 1.1D-02, 1.8D-02, r^2= 9.7D+00 + Vector 76 Occ=0.000000D+00 E= 3.137684D-01 + MO Center= 1.4D-02, 3.4D-02, 1.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.803114 6 Li s 14 5.728256 1 Li s - 73 -5.693633 5 Li s 131 -5.689794 7 Li s - 69 4.452194 5 Li s 127 4.445482 7 Li s - 10 -3.518715 1 Li s 43 -3.375537 3 H s - 150 -3.289487 8 H s 98 -3.170552 6 Li s + 102 5.498206 6 Li s 14 5.458420 1 Li s + 73 -5.401426 5 Li s 131 -5.404617 7 Li s + 69 4.468913 5 Li s 127 4.470603 7 Li s + 10 -3.541925 1 Li s 43 -3.452023 3 H s + 150 -3.362197 8 H s 98 -3.211236 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.261844D-01 - MO Center= -5.2D-03, -4.9D-01, -6.8D-03, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.266567D-01 + MO Center= -8.8D-03, -5.5D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.002220 5 Li s 131 -10.994204 7 Li s - 32 3.093354 2 H s 52 -3.097777 4 H s - 97 -3.104329 6 Li pz 9 -3.050352 1 Li pz - 95 3.051332 6 Li px 7 3.002372 1 Li px - 126 -2.301379 7 Li pz 66 2.260646 5 Li px + 73 9.819723 5 Li s 131 -9.815551 7 Li s + 32 3.473591 2 H s 52 -3.474881 4 H s + 97 -3.075637 6 Li pz 9 -3.052427 1 Li pz + 95 3.025420 6 Li px 7 3.003828 1 Li px + 126 -2.162353 7 Li pz 66 2.121575 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.384734D-01 - MO Center= 8.4D-03, 1.1D+00, 1.5D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.380938D-01 + MO Center= 1.4D-02, 1.2D+00, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.728465 5 Li s 131 -8.717956 7 Li s - 32 -5.306473 2 H s 52 5.303448 4 H s - 67 4.155326 5 Li py 125 -4.143911 7 Li py - 65 -3.804455 5 Li s 123 3.803806 7 Li s - 69 -2.269062 5 Li s 127 2.269373 7 Li s + 73 9.433446 5 Li s 131 -9.438999 7 Li s + 32 -5.105660 2 H s 52 5.105782 4 H s + 67 4.225258 5 Li py 125 -4.216394 7 Li py + 65 -3.886346 5 Li s 123 3.886319 7 Li s + 69 -2.369166 5 Li s 127 2.368399 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.558366D-01 - MO Center= -2.4D-02, -2.9D-01, 2.2D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.562841D-01 + MO Center= 6.6D-03, -2.5D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.905825 1 Li s 131 -8.628306 7 Li s - 102 8.384734 6 Li s 73 -8.225908 5 Li s - 33 3.641517 2 H s 53 3.581809 4 H s - 98 -2.993821 6 Li s 52 -2.470409 4 H s - 125 -2.440101 7 Li py 67 -2.418377 5 Li py + 14 8.538005 1 Li s 73 -8.066719 5 Li s + 131 -7.937371 7 Li s 102 7.891143 6 Li s + 53 3.562599 4 H s 33 3.541559 2 H s + 98 -2.805621 6 Li s 32 -2.567561 2 H s + 52 -2.537308 4 H s 67 -2.360526 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.562035D-01 - MO Center= -7.1D-02, -5.7D-01, -1.2D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.565503D-01 + MO Center= -6.9D-02, -5.6D-01, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.466044 5 Li s 131 -6.998701 7 Li s - 127 3.839813 7 Li s 69 -3.777884 5 Li s - 65 -2.479615 5 Li s 123 2.459617 7 Li s - 68 -1.788682 5 Li pz 124 1.790467 7 Li px - 126 -1.696579 7 Li pz 66 1.647047 5 Li px + 131 -7.355132 7 Li s 73 7.225762 5 Li s + 69 -3.776964 5 Li s 127 3.755766 7 Li s + 65 -2.401119 5 Li s 123 2.408842 7 Li s + 68 -1.777539 5 Li pz 124 1.747977 7 Li px + 52 -1.698817 4 H s 126 -1.702994 7 Li pz - Vector 81 Occ=0.000000D+00 E= 3.601697D-01 - MO Center= 6.1D-02, -5.7D-01, 8.2D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.602489D-01 + MO Center= 4.1D-02, -5.8D-01, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.288477 6 Li px 101 -1.290780 6 Li pz - 13 1.157151 1 Li pz 9 -1.143020 1 Li pz - 11 -1.125719 1 Li px 7 1.118972 1 Li px - 105 1.101683 6 Li pz 103 -1.051181 6 Li px - 15 0.910546 1 Li px 128 0.896892 7 Li px + 101 1.268436 6 Li pz 99 -1.249524 6 Li px + 13 -1.178504 1 Li pz 11 1.159969 1 Li px + 9 1.069264 1 Li pz 7 -1.051933 1 Li px + 105 -1.050611 6 Li pz 103 1.034473 6 Li px + 17 0.937481 1 Li pz 15 -0.924636 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.616574D-01 - MO Center= 2.8D-02, 5.5D-02, 5.1D-03, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.621772D-01 + MO Center= 1.5D-02, 4.3D-02, 1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.163739 6 Li s 14 13.916774 1 Li s - 10 4.160787 1 Li s 98 -3.777331 6 Li s - 103 2.257752 6 Li px 105 2.205937 6 Li pz - 15 2.119460 1 Li px 17 2.106676 1 Li pz - 100 -1.805607 6 Li py 12 1.782481 1 Li py + 102 -15.558120 6 Li s 14 14.473361 1 Li s + 10 4.340682 1 Li s 98 -4.004592 6 Li s + 103 2.281315 6 Li px 105 2.244368 6 Li pz + 15 2.178984 1 Li px 17 2.145197 1 Li pz + 100 -1.798872 6 Li py 12 1.760516 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.683077D-01 - MO Center= 2.4D-04, 6.9D-01, 1.8D-03, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.687651D-01 + MO Center= 2.9D-03, 6.9D-01, 5.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.022653 1 Li s 73 -6.879900 5 Li s - 131 -6.895511 7 Li s 102 6.168376 6 Li s - 42 3.267461 3 H s 149 3.166173 8 H s - 67 -2.173605 5 Li py 125 -2.184247 7 Li py - 98 -2.142783 6 Li s 69 1.847076 5 Li s + 14 8.234683 1 Li s 73 -7.278884 5 Li s + 131 -7.286130 7 Li s 102 6.750075 6 Li s + 42 3.273520 3 H s 149 3.176198 8 H s + 98 -2.324295 6 Li s 67 -2.246394 5 Li py + 125 -2.253310 7 Li py 10 -1.995831 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.867023D-01 - MO Center= -8.4D-03, -5.9D-01, -1.0D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.870575D-01 + MO Center= -9.6D-03, -6.3D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.793930 6 Li s 14 3.199346 1 Li s - 73 -3.112544 5 Li s 131 -3.117482 7 Li s - 33 -2.952393 2 H s 53 -2.946318 4 H s - 94 -2.426841 6 Li s 6 -2.394737 1 Li s - 86 1.410569 5 Li dyy 144 1.411136 7 Li dyy + 102 3.818126 6 Li s 14 3.462529 1 Li s + 73 -3.258272 5 Li s 131 -3.256844 7 Li s + 33 -3.029775 2 H s 53 -3.031091 4 H s + 6 -2.414952 1 Li s 94 -2.399134 6 Li s + 86 1.408204 5 Li dyy 144 1.409294 7 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.887569D-01 - MO Center= -2.9D-02, -7.3D-01, -3.0D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.890830D-01 + MO Center= -2.4D-02, -7.0D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.433470 1 Li s 98 -8.391499 6 Li s - 8 3.293282 1 Li py 96 -3.164717 6 Li py - 149 -2.909212 8 H s 42 2.793866 3 H s - 11 2.448133 1 Li px 99 2.445001 6 Li px - 13 2.402371 1 Li pz 101 2.407809 6 Li pz + 10 8.420248 1 Li s 98 -8.408120 6 Li s + 8 3.354610 1 Li py 96 -3.241132 6 Li py + 149 -2.852387 8 H s 42 2.719075 3 H s + 11 2.450030 1 Li px 99 2.444108 6 Li px + 13 2.407526 1 Li pz 101 2.406930 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.968174D-01 - MO Center= 4.5D-03, 4.3D-01, 6.9D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.961399D-01 + MO Center= 6.5D-03, 4.4D-01, 8.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.822540 5 Li px 126 -1.793132 7 Li pz - 124 -1.763659 7 Li px 68 1.737229 5 Li pz - 116 1.364975 6 Li dyz 113 -1.336998 6 Li dxy - 28 -1.311376 1 Li dyz 25 1.295814 1 Li dxy - 97 1.252600 6 Li pz 95 -1.232685 6 Li px + 66 1.796156 5 Li px 124 -1.762322 7 Li px + 126 -1.767996 7 Li pz 68 1.733679 5 Li pz + 116 1.345160 6 Li dyz 28 -1.315857 1 Li dyz + 113 -1.322030 6 Li dxy 25 1.296903 1 Li dxy + 97 1.225451 6 Li pz 95 -1.205489 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.016195D-01 - MO Center= -6.4D-03, -2.1D-01, -9.2D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.012556D-01 + MO Center= -6.3D-03, -2.0D-01, -6.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.430370 2 H s 52 -6.419487 4 H s - 9 -2.320790 1 Li pz 7 2.278805 1 Li px - 97 -2.219201 6 Li pz 95 2.186165 6 Li px - 33 -1.902446 2 H s 53 1.907126 4 H s - 85 -1.250354 5 Li dxz 143 1.244433 7 Li dxz + 32 6.227879 2 H s 52 -6.231026 4 H s + 9 -2.250178 1 Li pz 7 2.215082 1 Li px + 97 -2.197020 6 Li pz 95 2.161044 6 Li px + 33 -2.075335 2 H s 53 2.073033 4 H s + 85 -1.229032 5 Li dxz 143 1.225056 7 Li dxz - Vector 88 Occ=0.000000D+00 E= 4.133358D-01 - MO Center= 1.7D-02, -6.3D-01, 1.1D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.130553D-01 + MO Center= 9.2D-03, -6.5D-01, 5.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.668197 6 Li s 149 -3.445861 8 H s - 42 3.270973 3 H s 10 -3.108373 1 Li s - 14 -2.097333 1 Li s 150 1.935180 8 H s - 102 1.882188 6 Li s 43 -1.571665 3 H s - 27 1.240035 1 Li dyy 66 1.218452 5 Li px + 98 3.667773 6 Li s 149 -3.390065 8 H s + 10 -3.247417 1 Li s 42 3.255440 3 H s + 14 -2.117051 1 Li s 102 1.954763 6 Li s + 150 1.849628 8 H s 43 -1.573582 3 H s + 27 1.230646 1 Li dyy 66 1.186172 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.177965D-01 - MO Center= -1.6D-02, -4.1D-01, -1.7D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.188207D-01 + MO Center= -1.6D-02, -4.6D-01, -1.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.466606 5 Li s 131 -4.468177 7 Li s - 32 -3.885693 2 H s 52 3.892342 4 H s - 33 -3.754009 2 H s 53 3.741495 4 H s - 67 1.807570 5 Li py 125 -1.804703 7 Li py - 86 -1.475104 5 Li dyy 144 1.465520 7 Li dyy + 73 4.531547 5 Li s 131 -4.546332 7 Li s + 32 -4.088584 2 H s 52 4.102196 4 H s + 33 -3.709386 2 H s 53 3.705140 4 H s + 67 1.754740 5 Li py 125 -1.747563 7 Li py + 86 -1.437382 5 Li dyy 144 1.421542 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.222795D-01 - MO Center= -1.1D-02, 3.1D-01, -9.1D-03, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.219962D-01 + MO Center= -6.5D-03, 3.2D-01, -6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.741217 5 Li s 127 11.730411 7 Li s - 10 -7.520257 1 Li s 98 -7.303636 6 Li s - 43 -5.486079 3 H s 150 -5.216693 8 H s - 130 -2.401671 7 Li pz 70 -2.359444 5 Li px - 72 2.323294 5 Li pz 128 2.291604 7 Li px + 69 11.678064 5 Li s 127 11.666812 7 Li s + 10 -7.448971 1 Li s 98 -7.252830 6 Li s + 43 -5.449714 3 H s 150 -5.233199 8 H s + 130 -2.395508 7 Li pz 70 -2.351816 5 Li px + 72 2.318094 5 Li pz 128 2.287365 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.331654D-01 - MO Center= -1.7D-02, -1.9D-01, -1.7D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.337361D-01 + MO Center= -1.1D-02, -2.1D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.687754 5 Li s 127 -2.692346 7 Li s - 10 2.648277 1 Li s 98 2.579294 6 Li s - 42 -2.249732 3 H s 149 -2.188432 8 H s - 14 -2.136823 1 Li s 73 2.113577 5 Li s - 131 2.123470 7 Li s 102 -1.998197 6 Li s + 10 2.499530 1 Li s 69 -2.492787 5 Li s + 127 -2.493388 7 Li s 98 2.476329 6 Li s + 42 -2.245093 3 H s 149 -2.189179 8 H s + 14 -2.040037 1 Li s 73 2.028240 5 Li s + 131 2.028359 7 Li s 102 -1.921734 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.372745D-01 - MO Center= -1.6D-02, -7.9D-01, -2.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.373918D-01 + MO Center= -1.4D-02, -7.9D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.323757 6 Li pz 9 -3.280375 1 Li pz - 95 -3.268350 6 Li px 7 3.225046 1 Li px - 116 2.120076 6 Li dyz 113 -2.074228 6 Li dxy - 28 -1.990354 1 Li dyz 25 1.978991 1 Li dxy - 142 1.638917 7 Li dxy 87 -1.622469 5 Li dyz + 97 3.327600 6 Li pz 9 -3.296476 1 Li pz + 95 -3.274003 6 Li px 7 3.243451 1 Li px + 116 2.123434 6 Li dyz 113 -2.074612 6 Li dxy + 28 -1.982145 1 Li dyz 25 1.967868 1 Li dxy + 142 1.632222 7 Li dxy 29 -1.607967 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.568545D-01 - MO Center= 8.8D-03, 5.7D-01, 7.8D-03, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.567966D-01 + MO Center= 7.9D-03, 5.8D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.751001 3 H s 150 -4.539268 8 H s - 8 3.249056 1 Li py 96 -3.242814 6 Li py - 42 -2.700684 3 H s 149 2.445504 8 H s - 115 -2.086512 6 Li dyy 27 1.979853 1 Li dyy - 114 1.648381 6 Li dxz 26 -1.546173 1 Li dxz + 43 4.774072 3 H s 150 -4.599424 8 H s + 8 3.185422 1 Li py 96 -3.175161 6 Li py + 42 -2.807800 3 H s 149 2.632006 8 H s + 115 -2.084611 6 Li dyy 27 1.980936 1 Li dyy + 98 1.646880 6 Li s 114 1.579106 6 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.571438D-01 - MO Center= 3.0D-03, -2.0D-01, 3.5D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.581462D-01 + MO Center= -5.4D-04, -2.0D-01, -1.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.974277 5 Li s 131 -4.970339 7 Li s - 32 4.410009 2 H s 52 -4.407192 4 H s - 67 -3.607869 5 Li py 125 3.594627 7 Li py - 69 -3.068364 5 Li s 127 3.075821 7 Li s - 86 2.578535 5 Li dyy 144 -2.569207 7 Li dyy + 73 4.696554 5 Li s 131 -4.693234 7 Li s + 32 4.508772 2 H s 52 -4.508870 4 H s + 67 -3.655078 5 Li py 125 3.640633 7 Li py + 69 -2.978932 5 Li s 127 2.976548 7 Li s + 86 2.609831 5 Li dyy 144 -2.598278 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.736776D-01 - MO Center= -1.4D-02, -7.6D-01, -1.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.737671D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.333244 2 H s 52 5.331378 4 H s - 33 -3.769954 2 H s 53 -3.775647 4 H s - 10 3.326311 1 Li s 98 3.289875 6 Li s - 14 -3.098107 1 Li s 102 -3.012277 6 Li s - 73 2.977666 5 Li s 131 2.982067 7 Li s + 32 5.344801 2 H s 52 5.349294 4 H s + 33 -3.755753 2 H s 53 -3.754824 4 H s + 10 3.352030 1 Li s 98 3.311070 6 Li s + 14 -2.986685 1 Li s 102 -2.932117 6 Li s + 73 2.883562 5 Li s 131 2.883879 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.822096D-01 - MO Center= 6.2D-03, 9.1D-02, 6.9D-03, r^2= 8.7D+00 + Vector 96 Occ=0.000000D+00 E= 4.846777D-01 + MO Center= 5.7D-03, 8.5D-02, 6.2D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.044498 1 Li s 102 -7.059849 6 Li s - 149 4.478030 8 H s 42 -4.424450 3 H s - 43 3.133265 3 H s 150 -2.990878 8 H s - 6 2.712496 1 Li s 94 -2.669015 6 Li s - 10 2.632701 1 Li s 114 -2.509364 6 Li dxz + 14 7.064441 1 Li s 102 -7.077731 6 Li s + 149 4.391448 8 H s 42 -4.351256 3 H s + 43 3.049063 3 H s 150 -2.941668 8 H s + 6 2.757405 1 Li s 94 -2.732494 6 Li s + 10 2.670063 1 Li s 8 -2.505691 1 Li py - Vector 97 Occ=0.000000D+00 E= 5.215506D-01 - MO Center= 1.4D-02, 3.5D-01, 1.6D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.198641D-01 + MO Center= 1.1D-02, 3.6D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.616414 6 Li s 131 4.237743 7 Li s - 67 4.216493 5 Li py 73 4.235905 5 Li s - 125 4.189132 7 Li py 14 -3.836111 1 Li s - 96 3.502482 6 Li py 8 3.177093 1 Li py - 86 -2.627879 5 Li dyy 126 2.634454 7 Li pz + 102 -4.314269 6 Li s 67 4.149342 5 Li py + 125 4.122442 7 Li py 73 4.042875 5 Li s + 131 4.041684 7 Li s 14 -3.745746 1 Li s + 96 3.435539 6 Li py 8 3.162958 1 Li py + 126 2.660705 7 Li pz 86 -2.617804 5 Li dyy + + Vector 98 Occ=0.000000D+00 E= 5.653357D-01 + MO Center= -1.5D-02, -8.7D-01, -1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.577822 1 Li s 102 -20.436858 6 Li s + 7 -6.778793 1 Li px 9 -6.681973 1 Li pz + 95 -6.658918 6 Li px 97 -6.540503 6 Li pz + 6 -6.075122 1 Li s 94 6.051404 6 Li s + 26 -3.902147 1 Li dxz 114 3.798591 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.137018D-01 + MO Center= 5.5D-03, 3.6D-01, 7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.640524 5 Li s 131 -11.643658 7 Li s + 126 -4.092842 7 Li pz 66 4.010724 5 Li px + 68 -3.932665 5 Li pz 124 3.887344 7 Li px + 67 3.625041 5 Li py 125 -3.585027 7 Li py + 143 -2.787422 7 Li dxz 85 2.771209 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.590919D-01 + MO Center= -4.0D-03, 1.8D-02, -3.8D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.239838 1 Li s 102 9.043638 6 Li s + 73 -8.937925 5 Li s 131 -8.934859 7 Li s + 65 4.437768 5 Li s 123 4.438310 7 Li s + 96 -4.022469 6 Li py 8 -3.872543 1 Li py + 126 -3.250503 7 Li pz 66 -3.194569 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.720710D-01 + MO Center= 2.7D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.435968 2 H s 52 -3.437331 4 H s + 67 -2.519852 5 Li py 125 2.507486 7 Li py + 73 -2.389996 5 Li s 131 2.388290 7 Li s + 86 1.651096 5 Li dyy 144 -1.635486 7 Li dyy + 145 -1.600247 7 Li dyz 84 1.568306 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.032603D-01 + MO Center= 6.0D-03, 2.1D-01, 7.2D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.033064 1 Li s 94 2.990076 6 Li s + 42 2.562623 3 H s 149 2.468610 8 H s + 126 1.841843 7 Li pz 68 -1.831139 5 Li pz + 66 1.814185 5 Li px 102 1.822501 6 Li s + 124 -1.800962 7 Li px 69 -1.778604 5 Li s + + Vector 103 Occ=0.000000D+00 E= 8.339855D-01 + MO Center= -1.4D-03, 3.3D-01, 2.6D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.794137 6 Li pz 95 -0.782572 6 Li px + 9 -0.772949 1 Li pz 7 0.761124 1 Li px + 24 0.626703 1 Li dxx 29 -0.627872 1 Li dzz + 112 0.589541 6 Li dxx 117 -0.584913 6 Li dzz + 49 -0.577812 3 H pz 47 0.568292 3 H px + + Vector 104 Occ=0.000000D+00 E= 8.577990D-01 + MO Center= -7.5D-03, -6.6D-01, -1.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.183256 6 Li s 98 -2.162605 6 Li s + 10 2.092206 1 Li s 14 -2.072244 1 Li s + 94 1.459919 6 Li s 6 -1.422374 1 Li s + 43 -1.323808 3 H s 150 1.284204 8 H s + 115 -1.123660 6 Li dyy 27 1.056642 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.581836D-01 + MO Center= 7.0D-03, -6.5D-01, 4.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.331713 2 H s 52 -2.332335 4 H s + 97 -0.840552 6 Li pz 95 0.827288 6 Li px + 9 -0.769855 1 Li pz 7 0.757870 1 Li px + 69 0.753604 5 Li s 127 -0.752794 7 Li s + 112 -0.711192 6 Li dxx 117 0.711096 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.818082D-01 + MO Center= -9.7D-03, 9.2D-02, -9.1D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.823180 1 Li pz 24 0.818771 1 Li dxx + 29 -0.822629 1 Li dzz 7 0.808533 1 Li px + 112 0.762848 6 Li dxx 117 -0.762920 6 Li dzz + 97 0.743332 6 Li pz 95 -0.730254 6 Li px + 49 0.552399 3 H pz 156 -0.547618 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.148626D-01 + MO Center= 2.2D-02, 1.0D+00, 2.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.395554 1 Li s 102 3.360488 6 Li s + 73 -3.322687 5 Li s 131 -3.322141 7 Li s + 43 -2.040609 3 H s 150 -1.980659 8 H s + 69 1.534777 5 Li s 127 1.535559 7 Li s + 10 -1.449634 1 Li s 33 1.445662 2 H s + + Vector 108 Occ=0.000000D+00 E= 9.508896D-01 + MO Center= -8.8D-03, -3.9D-01, -9.6D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.832763 2 H s 52 -4.836512 4 H s + 65 2.044330 5 Li s 123 -2.047493 7 Li s + 33 -1.981232 2 H s 53 1.986341 4 H s + 67 -1.394332 5 Li py 125 1.384442 7 Li py + 143 1.200473 7 Li dxz 85 -1.193942 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.599785D-01 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.159836 6 Li s 14 13.087055 1 Li s + 42 2.705830 3 H s 149 -2.664289 8 H s + 7 -2.307527 1 Li px 9 -2.277017 1 Li pz + 95 -2.232439 6 Li px 97 -2.187635 6 Li pz + 96 1.668264 6 Li py 15 1.561583 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.685593D-01 + MO Center= -1.1D-02, -5.4D-01, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.050482 5 Li s 127 2.049780 7 Li s + 94 -1.867207 6 Li s 6 -1.848158 1 Li s + 102 1.256346 6 Li s 33 -1.188307 2 H s + 53 -1.183421 4 H s 73 -1.187710 5 Li s + 131 -1.188577 7 Li s 14 1.011311 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.056458D+00 + MO Center= 1.8D-03, -1.3D-01, 1.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.822864 2 H s 52 4.824325 4 H s + 65 -3.392341 5 Li s 123 -3.391216 7 Li s + 69 2.865663 5 Li s 127 2.865481 7 Li s + 10 -2.652436 1 Li s 98 -2.651007 6 Li s + 149 1.694081 8 H s 42 1.662818 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.090684D+00 + MO Center= -1.4D-02, -8.5D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.862545 5 Li s 127 1.862808 7 Li s + 98 -1.499158 6 Li s 10 -1.474309 1 Li s + 65 1.339973 5 Li s 123 1.339277 7 Li s + 108 -1.208258 6 Li dxz 20 -1.182087 1 Li dxz + 43 -1.025602 3 H s 150 -0.992116 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.114986D+00 + MO Center= 1.4D-02, 6.2D-01, 1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.916667 1 Li s 102 -6.804002 6 Li s + 41 2.950357 3 H s 148 -2.963157 8 H s + 6 2.634218 1 Li s 94 -2.617875 6 Li s + 10 1.626749 1 Li s 98 -1.623525 6 Li s + 149 -1.502790 8 H s 42 1.454383 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145206D+00 + MO Center= 8.9D-04, -6.3D-01, -1.7D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.720885 1 Li dyz 110 0.711757 6 Li dyz + 19 0.706051 1 Li dxy 107 -0.704015 6 Li dxy + 116 -0.507671 6 Li dyz 28 0.500450 1 Li dyz + 113 0.501098 6 Li dxy 25 -0.491106 1 Li dxy + 136 -0.485646 7 Li dxy 81 0.479651 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.159530D+00 + MO Center= 5.5D-02, 2.7D-01, 5.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.939980 1 Li s 102 -4.397858 6 Li s + 98 -2.764038 6 Li s 10 2.287622 1 Li s + 94 -1.858595 6 Li s 41 -1.295700 3 H s + 148 1.272575 8 H s 6 1.137266 1 Li s + 115 1.091719 6 Li dyy 27 -0.968485 1 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.160849D+00 + MO Center= -5.3D-02, -6.6D-03, -5.2D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.970399 1 Li s 94 3.697572 6 Li s + 102 -3.700257 6 Li s 73 3.329549 5 Li s + 131 3.328146 7 Li s 65 -3.070734 5 Li s + 123 -3.067763 7 Li s 14 -2.960400 1 Li s + 10 2.760419 1 Li s 98 2.284999 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163615D+00 + MO Center= -2.0D-02, -2.8D-02, -1.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.973674 5 Li s 123 -4.974056 7 Li s + 69 2.528371 5 Li s 127 -2.529620 7 Li s + 73 -2.064293 5 Li s 131 2.065689 7 Li s + 88 -1.379866 5 Li dzz 141 1.386297 7 Li dxx + 83 -1.367729 5 Li dxx 146 1.356492 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196872D+00 + MO Center= 4.6D-03, -1.8D-01, 3.7D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.060186 6 Li dyz 113 -1.039177 6 Li dxy + 28 -1.009200 1 Li dyz 9 -0.999590 1 Li pz + 25 0.998078 1 Li dxy 97 1.000848 6 Li pz + 7 0.984117 1 Li px 95 -0.984764 6 Li px + 142 0.869604 7 Li dxy 87 -0.859914 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216360D+00 + MO Center= 2.4D-03, 2.3D-01, 4.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.748872 2 H s 53 -1.751546 4 H s + 32 1.397461 2 H s 52 -1.398802 4 H s + 126 -1.152933 7 Li pz 68 -1.145869 5 Li pz + 66 1.131705 5 Li px 124 1.129885 7 Li px + 143 -1.072284 7 Li dxz 85 1.065242 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.235053D+00 + MO Center= -1.4D-02, 4.2D-01, -1.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.150761 5 Li s 127 5.149811 7 Li s + 65 3.205435 5 Li s 123 3.205362 7 Li s + 10 -2.814324 1 Li s 43 -2.688606 3 H s + 98 -2.592973 6 Li s 150 -2.575941 8 H s + 32 2.190261 2 H s 52 2.191195 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.236372D+00 + MO Center= 7.2D-04, -9.5D-01, -4.2D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.055553 6 Li s 14 6.869147 1 Li s + 94 3.714667 6 Li s 6 -3.678853 1 Li s + 98 3.082340 6 Li s 10 -2.801051 1 Li s + 95 -1.767723 6 Li px 7 -1.725008 1 Li px + 97 -1.730106 6 Li pz 9 -1.704619 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.274527D+00 + MO Center= -1.1D-02, -2.0D-01, -1.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.284308 2 H s 53 2.283649 4 H s + 14 1.529046 1 Li s 32 -1.458842 2 H s + 52 -1.457688 4 H s 10 -1.436324 1 Li s + 98 -1.332386 6 Li s 73 -1.294571 5 Li s + 131 -1.295323 7 Li s 94 1.115846 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.278073D+00 + MO Center= 2.7D-02, 8.1D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.599325 5 Li dxx 82 -0.597303 5 Li dzz + 135 0.598992 7 Li dxx 140 -0.594855 7 Li dzz + 156 -0.574371 8 H pz 154 0.566961 8 H px + 49 0.540109 3 H pz 47 -0.533965 3 H px + 78 -0.263280 5 Li dxy 139 0.261558 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.293457D+00 + MO Center= -1.0D-02, 2.7D-01, -8.5D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.559771 5 Li s 123 -1.560015 7 Li s + 79 -0.948377 5 Li dxz 137 0.943260 7 Li dxz + 69 -0.880934 5 Li s 127 0.879492 7 Li s + 33 -0.793783 2 H s 53 0.793561 4 H s + 32 0.722949 2 H s 52 -0.723673 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.305090D+00 + MO Center= -1.2D-03, -4.8D-01, -3.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.525090 1 Li s 102 -3.523555 6 Li s + 94 1.686943 6 Li s 6 -1.586765 1 Li s + 96 1.077564 6 Li py 8 -1.016139 1 Li py + 10 -0.672702 1 Li s 7 -0.657786 1 Li px + 9 -0.653198 1 Li pz 95 -0.633427 6 Li px + + Vector 126 Occ=0.000000D+00 E= 1.347261D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.352063 1 Li s 94 -6.365860 6 Li s + 115 2.330702 6 Li dyy 27 -2.282811 1 Li dyy + 98 -1.834106 6 Li s 10 1.803309 1 Li s + 114 -1.565201 6 Li dxz 26 1.518172 1 Li dxz + 29 -1.423639 1 Li dzz 117 1.404787 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.380580D+00 + MO Center= -2.4D-03, -6.5D-01, -6.7D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.612312 6 Li dxx 18 0.608479 1 Li dxx + 23 -0.610139 1 Li dzz 111 -0.610689 6 Li dzz + 37 -0.498671 2 H px 78 0.499816 5 Li dxy + 57 0.491452 4 H px 59 0.491126 4 H pz + 139 -0.492117 7 Li dyz 136 -0.489011 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.402371D+00 + MO Center= -3.7D-03, -1.3D-01, -2.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.261486 1 Li s 6 1.251849 1 Li s + 73 1.211603 5 Li s 102 -1.215289 6 Li s + 131 1.216427 7 Li s 94 1.205155 6 Li s + 32 -1.000847 2 H s 52 -1.000588 4 H s + 98 -0.980008 6 Li s 10 -0.962162 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.444896D+00 + MO Center= -3.8D-03, 1.2D+00, 2.8D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.530707 3 H s 148 -5.443712 8 H s + 150 2.623268 8 H s 154 2.612570 8 H px + 47 2.589051 3 H px 156 2.572060 8 H pz + 49 2.546856 3 H pz 43 -2.369099 3 H s + 149 -2.036230 8 H s 42 2.015874 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.448550D+00 + MO Center= -1.2D-02, -2.3D-01, -6.9D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.133393 5 Li s 131 -4.122091 7 Li s + 65 1.641209 5 Li s 123 -1.618407 7 Li s + 33 -1.453123 2 H s 53 1.453036 4 H s + 86 -1.043347 5 Li dyy 144 1.025414 7 Li dyy + 83 -0.936213 5 Li dxx 146 0.938089 7 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.449043D+00 + MO Center= 3.0D-02, -3.0D-01, 2.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.463035 1 Li s 94 3.374269 6 Li s + 123 2.878838 7 Li s 65 2.862892 5 Li s + 69 -1.682095 5 Li s 127 -1.689317 7 Li s + 102 -1.500786 6 Li s 10 1.490626 1 Li s + 146 -1.466039 7 Li dzz 83 -1.454789 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.473593D+00 + MO Center= -7.6D-03, -3.0D-01, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.647101 5 Li s 123 -2.638113 7 Li s + 73 1.609676 5 Li s 131 -1.605563 7 Li s + 83 -1.240628 5 Li dxx 146 1.241089 7 Li dzz + 88 -1.231272 5 Li dzz 141 1.224786 7 Li dxx + 86 -1.192113 5 Li dyy 144 1.185347 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.571264D+00 + MO Center= -1.3D-03, 1.3D-01, -2.5D-05, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.236408 5 Li s 123 13.241732 7 Li s + 6 10.506497 1 Li s 94 10.449969 6 Li s + 86 -4.828736 5 Li dyy 144 -4.829194 7 Li dyy + 83 -4.480974 5 Li dxx 88 -4.494078 5 Li dzz + 141 -4.489684 7 Li dxx 146 -4.490471 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635489D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.476113 5 Li s 123 -16.475493 7 Li s + 86 -6.603075 5 Li dyy 144 6.592827 7 Li dyy + 83 -6.288336 5 Li dxx 146 6.308315 7 Li dzz + 88 -6.265574 5 Li dzz 141 6.255043 7 Li dxx + 61 -3.096085 5 Li s 73 3.093519 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.676412D+00 + MO Center= -8.7D-04, -5.8D-01, -3.8D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.218194 6 Li s 6 14.042739 1 Li s + 65 -8.881784 5 Li s 123 -8.880036 7 Li s + 115 -5.870827 6 Li dyy 27 -5.713636 1 Li dyy + 112 -5.519680 6 Li dxx 117 -5.516239 6 Li dzz + 24 -5.466308 1 Li dxx 29 -5.470939 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.699090D+00 + MO Center= -3.1D-02, -1.2D+00, -3.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.096673 1 Li s 102 -15.072301 6 Li s + 6 13.916651 1 Li s 94 -13.760479 6 Li s + 24 -6.636470 1 Li dxx 29 -6.613774 1 Li dzz + 112 6.553915 6 Li dxx 117 6.525739 6 Li dzz + 27 -6.047691 1 Li dyy 115 6.032019 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.246327D+00 + MO Center= 4.4D-02, 1.6D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.105593 8 H s 41 5.067682 3 H s + 149 2.530965 8 H s 42 -2.502439 3 H s + 94 1.945832 6 Li s 6 -1.877009 1 Li s + 14 1.823874 1 Li s 102 -1.771420 6 Li s + 150 -1.609335 8 H s 43 1.578508 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.351228D+00 + MO Center= 2.7D-02, 1.4D+00, 3.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.033163 3 H s 149 1.937778 8 H s + 69 1.792356 5 Li s 127 1.792595 7 Li s + 41 -1.576935 3 H s 43 -1.506287 3 H s + 148 -1.433073 8 H s 150 -1.439963 8 H s + 6 -1.379449 1 Li s 94 -1.330608 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.468870D+00 + MO Center= -2.6D-02, -7.3D-01, -5.6D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.442955 2 H s 52 2.398589 4 H s + 102 -2.274646 6 Li s 73 2.230196 5 Li s + 14 -2.214286 1 Li s 131 2.205482 7 Li s + 31 -2.145150 2 H s 51 -2.116087 4 H s + 33 -1.608011 2 H s 53 -1.592535 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.476365D+00 + MO Center= -4.8D-03, -8.3D-01, -3.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.322586 4 H s 32 3.288911 2 H s + 51 2.164924 4 H s 31 -2.135669 2 H s + 131 -1.808952 7 Li s 73 1.779861 5 Li s + 50 -1.178773 4 H s 30 1.163016 2 H s + 53 1.121933 4 H s 33 -1.100838 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.236409D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.866230 1 Li s 73 -1.762549 5 Li s + 131 -1.762757 7 Li s 69 1.691250 5 Li s + 127 1.691297 7 Li s 102 1.660806 6 Li s + 10 -1.288293 1 Li s 98 -1.279245 6 Li s + 43 -1.115280 3 H s 150 -1.068093 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.466274D+00 + MO Center= -1.8D-02, -8.7D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.582544 1 Li s 94 -1.565131 6 Li s + 14 -1.487115 1 Li s 102 1.484842 6 Li s + 98 0.989581 6 Li s 10 -0.969204 1 Li s + 34 -0.658034 2 H px 54 -0.658099 4 H px + 36 -0.648001 2 H pz 56 -0.646901 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.486688D+00 + MO Center= -1.7D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665349 2 H px 54 -0.664646 4 H px + 36 0.653362 2 H pz 56 -0.655145 4 H pz + 37 -0.600740 2 H px 57 0.599729 4 H px + 39 -0.589514 2 H pz 59 0.591550 4 H pz + 97 0.579956 6 Li pz 9 -0.574720 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528867D+00 + MO Center= -2.1D-02, -9.1D-01, -1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.417728 5 Li s 123 -1.422155 7 Li s + 73 -0.975034 5 Li s 131 0.976774 7 Li s + 35 -0.852474 2 H py 55 0.851563 4 H py + 38 0.837547 2 H py 58 -0.837079 4 H py + 67 -0.584023 5 Li py 125 0.584309 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.535499D+00 + MO Center= -4.4D-03, -4.7D-01, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.085647 5 Li s 123 -1.078636 7 Li s + 32 1.040960 2 H s 52 1.042084 4 H s + 35 -0.847159 2 H py 55 -0.851190 4 H py + 42 -0.828942 3 H s 149 -0.819278 8 H s + 58 0.796673 4 H py 38 0.792126 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.595931D+00 + MO Center= -1.7D-02, -6.9D-01, -1.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.689277 2 H s 52 -1.685978 4 H s + 65 1.118178 5 Li s 123 -1.112732 7 Li s + 56 0.594514 4 H pz 34 -0.586917 2 H px + 36 0.578833 2 H pz 54 -0.567806 4 H px + 59 -0.522647 4 H pz 37 0.516296 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.599903D+00 + MO Center= 3.5D-03, -8.9D-02, -4.6D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.637206 1 Li s 94 1.603456 6 Li s + 73 0.962311 5 Li s 131 0.960829 7 Li s + 14 -0.953252 1 Li s 102 -0.944388 6 Li s + 42 0.811290 3 H s 123 -0.809233 7 Li s + 65 -0.802543 5 Li s 149 0.804727 8 H s + + Vector 148 Occ=0.000000D+00 E= 3.661883D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.350583 5 Li s 123 -1.350615 7 Li s + 32 0.646290 2 H s 52 -0.646963 4 H s + 46 -0.632307 3 H pz 153 -0.634659 8 H pz + 44 0.622536 3 H px 151 0.624905 8 H px + 49 0.542443 3 H pz 156 0.542333 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.805177D+00 + MO Center= 9.0D-03, 3.9D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.282683 2 H s 52 2.282583 4 H s + 69 1.377635 5 Li s 127 1.377516 7 Li s + 42 1.230560 3 H s 149 1.222476 8 H s + 98 -0.903487 6 Li s 10 -0.885251 1 Li s + 43 -0.880998 3 H s 150 -0.856004 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.865554D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672232 3 H pz 153 0.668966 8 H pz + 44 0.661869 3 H px 151 -0.658768 8 H px + 49 0.630212 3 H pz 156 -0.626851 8 H pz + 47 -0.620692 3 H px 154 0.617248 8 H px + 124 0.147636 7 Li px 68 -0.145711 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.870067D+00 + MO Center= 4.0D-02, 1.6D+00, 4.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.281464 6 Li s 14 4.199204 1 Li s + 152 -0.938390 8 H py 42 0.930827 3 H s + 45 0.927113 3 H py 94 0.928261 6 Li s + 149 -0.925428 8 H s 6 -0.870685 1 Li s + 48 -0.867508 3 H py 155 0.857682 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.293177D+00 + MO Center= -3.5D-04, -1.2D-02, 8.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.435416 5 Li s 123 2.437264 7 Li s + 94 -1.685644 6 Li s 6 -1.666453 1 Li s + 60 -0.883879 5 Li s 118 -0.884586 7 Li s + 61 0.770816 5 Li s 119 0.771436 7 Li s + 1 0.744173 1 Li s 89 0.746197 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333964D+00 + MO Center= -2.3D-02, -1.2D+00, -2.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.337911 1 Li s 94 -3.331038 6 Li s + 14 -2.106955 1 Li s 102 2.102423 6 Li s + 1 -1.165728 1 Li s 89 1.164531 6 Li s + 98 1.061935 6 Li s 2 1.056435 1 Li s + 10 -1.051456 1 Li s 90 -1.055615 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.338787D+00 + MO Center= 1.4D-02, 8.3D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.090450 5 Li s 123 -3.088991 7 Li s + 60 -1.148382 5 Li s 118 1.148014 7 Li s + 61 0.986830 5 Li s 119 -0.986543 7 Li s + 80 -0.723394 5 Li dyy 138 0.723052 7 Li dyy + 77 -0.694506 5 Li dxx 82 -0.695973 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398791D+00 + MO Center= -7.7D-03, -3.9D-01, -9.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.496071 1 Li s 94 2.489478 6 Li s + 65 2.083431 5 Li s 123 2.082673 7 Li s + 1 -0.876218 1 Li s 89 -0.876028 6 Li s + 60 -0.727193 5 Li s 118 -0.726967 7 Li s + 115 -0.701914 6 Li dyy 2 0.696445 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.731168D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.753263 3 H s 148 -1.755334 8 H s + 42 1.369945 3 H s 149 -1.370893 8 H s + 102 1.100939 6 Li s 47 1.093807 3 H px + 154 1.097940 8 H px 14 -1.080103 1 Li s + 49 1.076234 3 H pz 156 1.081185 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283496D+00 - MO Center= -1.1D+00, 8.1D-01, 1.2D+00, r^2= 7.3D-01 + Vector 1 Occ=1.000000D+00 E=-2.283991D+00 + MO Center= -2.9D-01, 8.2D-01, 3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.605901 7 Li s 119 0.391516 7 Li s + 118 0.488110 7 Li s 60 0.383401 5 Li s + 119 0.315819 7 Li s 61 0.248309 5 Li s + 123 0.056300 7 Li s 65 0.042121 5 Li s + 144 -0.040041 7 Li dyy 146 -0.038965 7 Li dzz + 141 -0.038675 7 Li dxx 86 -0.030218 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.283425D+00 - MO Center= 1.2D+00, 8.2D-01, -1.2D+00, r^2= 7.3D-01 + Vector 2 Occ=1.000000D+00 E=-2.283963D+00 + MO Center= 3.2D-01, 8.2D-01, -2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.605968 5 Li s 61 0.391201 5 Li s + 60 0.488295 5 Li s 118 -0.383637 7 Li s + 61 0.314961 5 Li s 119 -0.247215 7 Li s + 65 0.064908 5 Li s 123 -0.053101 7 Li s + 86 -0.045415 5 Li dyy 83 -0.041211 5 Li dxx + 88 -0.040905 5 Li dzz 144 0.036851 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.267889D+00 - MO Center= -4.8D-01, -1.2D+00, -4.7D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.266972D+00 + MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.533462 1 Li s 2 0.344667 1 Li s - 89 0.316032 6 Li s 90 0.205560 6 Li s + 1 0.476235 1 Li s 89 0.396937 6 Li s + 2 0.308128 1 Li s 90 0.257391 6 Li s + 6 0.067692 1 Li s 94 0.061597 6 Li s + 24 -0.041395 1 Li dxx 29 -0.041394 1 Li dzz + 27 -0.040686 1 Li dyy 115 -0.034056 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.267230D+00 - MO Center= 4.3D-01, -1.2D+00, 4.2D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.266357D+00 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.534070 6 Li s 90 0.342457 6 Li s - 1 -0.317053 1 Li s 2 -0.201946 1 Li s - 102 0.201137 6 Li s 14 -0.199307 1 Li s + 89 0.477010 6 Li s 1 -0.397861 1 Li s + 90 0.305395 6 Li s 2 -0.254166 1 Li s + 14 -0.207664 1 Li s 102 0.208087 6 Li s + 98 0.069189 6 Li s 10 -0.064068 1 Li s + 112 -0.049019 6 Li dxx 117 -0.048672 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.551780D-01 - MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 8.9D-01 + Vector 5 Occ=1.000000D+00 E=-6.545410D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.243108 3 H s 148 0.243249 8 H s - 40 0.191341 3 H s 147 0.191258 8 H s - 42 0.184702 3 H s 149 0.183476 8 H s + 41 0.242918 3 H s 148 0.243001 8 H s + 40 0.191308 3 H s 147 0.191214 8 H s + 42 0.185159 3 H s 149 0.184003 8 H s + 69 0.079978 5 Li s 127 0.079976 7 Li s + 65 0.077781 5 Li s 123 0.077778 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.680998D-01 - MO Center= -1.7D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.679937D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242747 2 H s 52 0.242572 4 H s - 31 0.185145 2 H s 51 0.184998 4 H s - 6 0.173087 1 Li s 94 0.172173 6 Li s + 32 0.243297 2 H s 52 0.243389 4 H s + 31 0.185149 2 H s 51 0.185216 4 H s + 6 0.172630 1 Li s 94 0.172080 6 Li s + 30 0.148598 2 H s 50 0.148655 4 H s + 65 0.103912 5 Li s 123 0.103869 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.199532D-01 - MO Center= -1.6D-02, -8.6D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.198474D-01 + MO Center= -1.7D-02, -8.5D-01, -2.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.264905 2 H s 52 -0.265057 4 H s - 31 0.209307 2 H s 51 -0.209428 4 H s - 30 0.163240 2 H s 50 -0.163337 4 H s + 32 0.264839 2 H s 52 -0.264759 4 H s + 31 0.209289 2 H s 51 -0.209225 4 H s + 30 0.163328 2 H s 50 -0.163282 4 H s + 65 -0.132009 5 Li s 123 0.132037 7 Li s + 73 -0.068300 5 Li s 131 0.068284 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.441596D-01 - MO Center= -7.4D-04, 2.9D-01, 1.2D-03, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.436371D-01 + MO Center= 2.0D-03, 2.9D-01, 3.5D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.898006 6 Li s 14 0.879956 1 Li s - 42 0.318354 3 H s 149 -0.317184 8 H s - 10 0.270439 1 Li s 98 -0.271477 6 Li s - 6 0.256979 1 Li s 94 -0.255076 6 Li s + 102 -0.915853 6 Li s 14 0.901226 1 Li s + 42 0.317991 3 H s 149 -0.316909 8 H s + 10 0.273130 1 Li s 98 -0.274291 6 Li s + 6 0.256211 1 Li s 94 -0.255013 6 Li s + 43 0.124699 3 H s 66 -0.123206 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.196301D-01 - MO Center= -2.3D-02, -1.1D+00, -2.4D-02, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E=-1.195850D-01 + MO Center= -1.9D-02, -1.0D+00, -2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.277482 6 Li s 14 0.262383 1 Li s - 10 0.254304 1 Li s 98 0.246292 6 Li s - 73 -0.179559 5 Li s 33 0.178126 2 H s - 53 0.178186 4 H s 131 -0.178404 7 Li s + 102 0.271242 6 Li s 14 0.261108 1 Li s + 10 0.242288 1 Li s 98 0.236211 6 Li s + 33 0.179187 2 H s 53 0.179225 4 H s + 73 -0.174817 5 Li s 131 -0.175124 7 Li s + 32 -0.143739 2 H s 52 -0.143830 4 H s - Vector 10 Occ=0.000000D+00 E=-1.161047D-01 - MO Center= -1.4D-02, -5.8D-01, -6.8D-03, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.160631D-01 + MO Center= -1.0D-02, -6.4D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.383263 5 Li s 131 -0.385117 7 Li s - 14 0.372648 1 Li s 127 -0.366206 7 Li s - 69 -0.364358 5 Li s 102 0.358879 6 Li s - 123 -0.349875 7 Li s 65 -0.348086 5 Li s - 10 0.228720 1 Li s 98 0.226864 6 Li s + 73 -0.387395 5 Li s 131 -0.387632 7 Li s + 14 0.377148 1 Li s 69 -0.366905 5 Li s + 102 0.365256 6 Li s 127 -0.367010 7 Li s + 65 -0.350512 5 Li s 123 -0.350605 7 Li s + 10 0.234827 1 Li s 98 0.232163 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.101581D-01 - MO Center= 4.3D-02, 1.5D+00, 3.7D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.102912D-01 + MO Center= 3.5D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.732010 5 Li s 131 -0.730510 7 Li s - 69 0.495696 5 Li s 127 -0.494371 7 Li s - 65 0.463884 5 Li s 123 -0.462674 7 Li s - 32 0.190050 2 H s 52 -0.190374 4 H s - 33 0.153449 2 H s 53 -0.153088 4 H s + 73 0.727543 5 Li s 131 -0.727210 7 Li s + 69 0.489754 5 Li s 127 -0.489654 7 Li s + 65 0.462696 5 Li s 123 -0.462606 7 Li s + 32 0.188422 2 H s 52 -0.188397 4 H s + 33 0.152315 2 H s 53 -0.152425 4 H s - Vector 12 Occ=0.000000D+00 E=-8.753578D-02 - MO Center= -2.0D-02, -2.2D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.728830D-02 + MO Center= -1.7D-02, -2.1D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.214984 1 Li pz 97 0.213548 6 Li pz - 7 0.211423 1 Li px 95 -0.210085 6 Li px - 13 -0.176236 1 Li pz 101 0.175413 6 Li pz - 11 0.173264 1 Li px 99 -0.172547 6 Li px - 124 0.162368 7 Li px 66 -0.158943 5 Li px + 9 -0.213879 1 Li pz 97 0.212915 6 Li pz + 7 0.210464 1 Li px 95 -0.209507 6 Li px + 13 -0.176256 1 Li pz 101 0.175640 6 Li pz + 11 0.173444 1 Li px 99 -0.172803 6 Li px + 124 0.162319 7 Li px 66 -0.159408 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.428133D-02 - MO Center= -2.2D-01, -1.2D+00, -2.2D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.381863D-02 + MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.691364 1 Li s 102 -1.336559 6 Li s - 10 0.963789 1 Li s 98 -0.908569 6 Li s - 43 -0.838818 3 H s 150 0.785495 8 H s - 42 -0.353771 3 H s 149 0.332266 8 H s - 6 0.327908 1 Li s 94 -0.288038 6 Li s + 14 1.683378 1 Li s 102 -1.412676 6 Li s + 10 0.972085 1 Li s 98 -0.930944 6 Li s + 43 -0.838531 3 H s 150 0.799573 8 H s + 42 -0.351062 3 H s 149 0.335217 8 H s + 6 0.323174 1 Li s 94 -0.294573 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.210455D-02 - MO Center= 2.1D-01, 2.5D-01, 2.1D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.180279D-02 + MO Center= 1.6D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.836262 6 Li s 73 1.674953 5 Li s - 131 1.673316 7 Li s 14 -1.485319 1 Li s - 33 0.484292 2 H s 53 0.483860 4 H s - 98 -0.422575 6 Li s 150 0.391704 8 H s - 69 -0.291738 5 Li s 127 -0.291871 7 Li s + 102 1.837180 6 Li s 73 -1.715807 5 Li s + 131 -1.715658 7 Li s 14 1.569767 1 Li s + 33 -0.481044 2 H s 53 -0.481207 4 H s + 98 0.396481 6 Li s 150 -0.367886 8 H s + 16 0.293740 1 Li py 104 0.294475 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.262340D-02 - MO Center= -7.9D-03, 1.9D+00, 1.1D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.264725D-02 + MO Center= 6.3D-02, 1.9D+00, 3.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.555991 1 Li s 98 0.530202 6 Li s - 129 0.341579 7 Li py 71 0.333946 5 Li py - 69 -0.301263 5 Li s 33 -0.284046 2 H s - 6 0.280345 1 Li s 53 -0.280968 4 H s - 94 0.275576 6 Li s 127 -0.275523 7 Li s + 10 0.544760 1 Li s 98 0.522217 6 Li s + 71 0.335424 5 Li py 129 0.335253 7 Li py + 6 0.281732 1 Li s 33 -0.282066 2 H s + 53 -0.283100 4 H s 94 0.277525 6 Li s + 127 -0.276867 7 Li s 69 -0.268933 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.214410D-02 - MO Center= 4.6D-02, -1.2D+00, -7.2D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.233353D-02 + MO Center= -2.8D-02, -1.1D+00, 8.4D-04, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.701437 7 Li s 69 0.690757 5 Li s - 123 -0.309882 7 Li s 65 0.305176 5 Li s - 75 0.303679 5 Li py 133 -0.295808 7 Li py - 72 0.211109 5 Li pz 70 -0.202571 5 Li px - 128 -0.200796 7 Li px 130 0.199552 7 Li pz + 69 0.691784 5 Li s 127 -0.688700 7 Li s + 133 -0.309561 7 Li py 65 0.307622 5 Li s + 75 0.306130 5 Li py 123 -0.306265 7 Li s + 72 0.210204 5 Li pz 128 -0.208059 7 Li px + 130 0.205749 7 Li pz 70 -0.201394 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.055587D-02 - MO Center= -7.8D-02, 1.4D+00, -6.7D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.032603D-02 + MO Center= -3.8D-02, 1.4D+00, -3.0D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.276722 6 Li s 14 11.209132 1 Li s - 15 1.503152 1 Li px 17 1.481843 1 Li pz - 103 1.476694 6 Li px 105 1.450619 6 Li pz - 98 -1.434597 6 Li s 10 1.423968 1 Li s - 132 0.680624 7 Li px 74 0.667911 5 Li px + 102 -11.050449 6 Li s 14 10.993222 1 Li s + 98 -1.472289 6 Li s 10 1.461593 1 Li s + 15 1.461958 1 Li px 17 1.441033 1 Li pz + 103 1.440775 6 Li px 105 1.414936 6 Li pz + 132 0.673782 7 Li px 74 0.664589 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.928126D-02 - MO Center= 5.3D-02, -1.3D+00, 5.0D-02, r^2= 6.7D+01 + Vector 18 Occ=0.000000D+00 E=-4.906198D-02 + MO Center= 2.5D-02, -1.3D+00, 1.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.542197 5 Li s 131 2.535659 7 Li s - 102 -1.930166 6 Li s 14 -1.435427 1 Li s - 104 -0.763776 6 Li py 16 -0.697196 1 Li py - 103 0.543657 6 Li px 105 0.531684 6 Li pz - 15 -0.505706 1 Li px 17 -0.500790 1 Li pz + 73 2.550777 5 Li s 131 2.552381 7 Li s + 102 -1.839684 6 Li s 14 -1.547613 1 Li s + 104 -0.753708 6 Li py 16 -0.698080 1 Li py + 103 0.523756 6 Li px 15 -0.511362 1 Li px + 105 0.511440 6 Li pz 17 -0.506882 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.270127D-02 - MO Center= -4.5D-01, -2.9D+00, 3.1D-01, r^2= 6.3D+01 + Vector 19 Occ=0.000000D+00 E=-4.255591D-02 + MO Center= 7.3D-02, 3.7D+00, 8.7D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.201246 7 Li s 14 8.919081 1 Li s - 102 8.559493 6 Li s 73 -8.104645 5 Li s - 16 2.280965 1 Li py 104 2.271655 6 Li py - 134 1.475822 7 Li pz 132 -1.392805 7 Li px - 133 1.292682 7 Li py 74 1.199435 5 Li px + 73 6.909294 5 Li s 131 -6.899706 7 Li s + 75 -1.587522 5 Li py 133 1.570822 7 Li py + 134 1.555475 7 Li pz 74 -1.525265 5 Li px + 76 1.484124 5 Li pz 132 -1.466215 7 Li px + 69 0.425507 5 Li s 127 -0.425024 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.267601D-02 - MO Center= 4.5D-01, 3.6D+00, -3.1D-01, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E=-4.249039D-02 + MO Center= -6.8D-02, -3.0D+00, -7.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.622451 5 Li s 131 -6.202266 7 Li s - 75 -1.665133 5 Li py 74 -1.641789 5 Li px - 76 1.601873 5 Li pz 133 1.456295 7 Li py - 134 1.454304 7 Li pz 132 -1.375684 7 Li px - 14 -0.737746 1 Li s 102 -0.697443 6 Li s + 14 9.173230 1 Li s 73 -8.945321 5 Li s + 131 -8.956425 7 Li s 102 8.899848 6 Li s + 16 2.322343 1 Li py 104 2.328297 6 Li py + 134 1.384527 7 Li pz 74 1.355537 5 Li px + 76 -1.321690 5 Li pz 132 -1.307700 7 Li px - Vector 21 Occ=0.000000D+00 E=-3.857988D-02 - MO Center= -1.1D-01, -2.0D+00, -1.2D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-3.864292D-02 + MO Center= -8.5D-02, -2.0D+00, -9.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.899054 5 Li s 131 -11.877550 7 Li s - 75 -2.735178 5 Li py 133 2.723081 7 Li py - 17 2.221813 1 Li pz 15 -2.184285 1 Li px - 105 2.169070 6 Li pz 103 -2.126097 6 Li px - 134 0.625112 7 Li pz 74 -0.604421 5 Li px + 73 11.938599 5 Li s 131 -11.931619 7 Li s + 75 -2.676576 5 Li py 133 2.669247 7 Li py + 17 2.194042 1 Li pz 15 -2.157919 1 Li px + 105 2.155082 6 Li pz 103 -2.117948 6 Li px + 134 0.673932 7 Li pz 74 -0.652364 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.765168D-02 - MO Center= 5.1D-02, 6.4D-01, 5.3D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.738570D-02 + MO Center= 3.2D-02, 6.8D-01, 3.5D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.152331 5 Li px 132 -1.155488 7 Li px - 76 1.128995 5 Li pz 134 -1.125341 7 Li pz - 105 -0.319451 6 Li pz 103 0.307327 6 Li px - 17 0.230426 1 Li pz 73 -0.223176 5 Li s - 15 -0.212384 1 Li px 13 -0.174072 1 Li pz + 132 -1.162658 7 Li px 74 1.153428 5 Li px + 76 1.143965 5 Li pz 134 -1.134512 7 Li pz + 105 -0.275470 6 Li pz 103 0.270306 6 Li px + 17 0.219037 1 Li pz 15 -0.215177 1 Li px + 13 -0.174425 1 Li pz 11 0.171602 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.730306D-02 - MO Center= -2.5D-01, 1.0D+00, -2.5D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.702076D-02 + MO Center= -1.6D-01, 1.0D+00, -1.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.266408 1 Li s 73 -6.385216 5 Li s - 131 -6.395377 7 Li s 102 5.479543 6 Li s - 75 1.798231 5 Li py 133 1.791092 7 Li py - 15 1.580770 1 Li px 17 1.560581 1 Li pz - 103 -1.241930 6 Li px 105 -1.212839 6 Li pz + 14 7.299806 1 Li s 73 -6.719964 5 Li s + 131 -6.723944 7 Li s 102 6.109572 6 Li s + 75 1.868992 5 Li py 133 1.859035 7 Li py + 15 1.553300 1 Li px 17 1.532864 1 Li pz + 103 -1.320443 6 Li px 105 -1.295173 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.663994D-02 - MO Center= 2.2D-01, -3.1D+00, 2.0D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.633446D-02 + MO Center= 1.2D-01, -3.1D+00, 1.0D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.796607 6 Li s 14 11.683403 1 Li s - 104 -2.319682 6 Li py 103 2.221253 6 Li px - 105 2.169574 6 Li pz 15 2.078310 1 Li px - 17 2.046607 1 Li pz 16 2.017394 1 Li py - 150 0.721016 8 H s 98 -0.687848 6 Li s + 102 -12.638900 6 Li s 14 11.864749 1 Li s + 104 -2.276424 6 Li py 103 2.193337 6 Li px + 105 2.143753 6 Li pz 15 2.122843 1 Li px + 17 2.097265 1 Li pz 16 2.006670 1 Li py + 150 0.727170 8 H s 43 -0.697268 3 H s - Vector 25 Occ=0.000000D+00 E=-3.088788D-02 - MO Center= 2.9D-03, -1.2D+00, -4.0D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.069084D-02 + MO Center= -8.6D-03, -1.2D+00, -1.4D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.464283 6 Li pz 17 -4.374633 1 Li pz - 103 -4.387030 6 Li px 15 4.311161 1 Li px - 74 3.035332 5 Li px 132 -3.021919 7 Li px - 134 -2.989234 7 Li pz 76 2.969475 5 Li pz - 101 0.322746 6 Li pz 13 -0.318859 1 Li pz + 105 4.440410 6 Li pz 17 -4.380228 1 Li pz + 103 -4.367499 6 Li px 15 4.312685 1 Li px + 74 2.996608 5 Li px 132 -2.970278 7 Li px + 134 -2.948982 7 Li pz 76 2.921147 5 Li pz + 101 0.332045 6 Li pz 13 -0.327776 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.036208D-02 - MO Center= 8.3D-03, 1.8D+00, 1.2D-01, r^2= 6.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.018035D-02 + MO Center= 5.9D-02, 1.7D+00, 5.4D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.173682 1 Li s 73 -13.870265 5 Li s - 102 13.613849 6 Li s 131 -13.571650 7 Li s - 75 3.011999 5 Li py 133 3.024681 7 Li py - 104 2.099025 6 Li py 16 2.001165 1 Li py - 10 -1.136309 1 Li s 98 -1.128432 6 Li s + 14 14.201106 1 Li s 73 -13.831129 5 Li s + 102 13.844583 6 Li s 131 -13.862531 7 Li s + 75 3.031797 5 Li py 133 3.020284 7 Li py + 104 2.143011 6 Li py 16 2.031503 1 Li py + 10 -1.130850 1 Li s 98 -1.119391 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.005332D-02 - MO Center= -2.2D-03, -4.8D-01, -6.1D-03, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.976369D-02 + MO Center= -7.5D-03, -5.1D-01, -9.8D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.875981 1 Li py 104 5.642171 6 Li py - 14 5.450024 1 Li s 102 -5.377439 6 Li s - 103 3.649364 6 Li px 105 3.613376 6 Li pz - 15 3.442661 1 Li px 17 3.366151 1 Li pz - 74 -2.728196 5 Li px 132 -2.735314 7 Li px + 16 -5.884387 1 Li py 14 5.795695 1 Li s + 102 -5.744647 6 Li s 104 5.629113 6 Li py + 103 3.673713 6 Li px 105 3.642651 6 Li pz + 15 3.471763 1 Li px 17 3.388565 1 Li pz + 74 -2.701085 5 Li px 132 -2.711396 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.954609D-02 - MO Center= 6.2D-02, 3.1D-01, -3.6D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.938305D-02 + MO Center= 8.5D-03, 3.2D-01, 2.3D-02, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.470420 7 Li s 73 18.324315 5 Li s - 76 4.215084 5 Li pz 132 -4.145493 7 Li px - 134 4.149219 7 Li pz 74 -4.082330 5 Li px - 75 1.189195 5 Li py 133 -1.195086 7 Li py - 127 0.729931 7 Li s 69 -0.723966 5 Li s + 73 18.717123 5 Li s 131 -18.683824 7 Li s + 76 4.259509 5 Li pz 132 -4.185914 7 Li px + 134 4.181220 7 Li pz 74 -4.121808 5 Li px + 133 -1.120935 7 Li py 75 1.071551 5 Li py + 69 -0.721673 5 Li s 127 0.721681 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.632194D-02 - MO Center= 1.6D-02, 1.3D+00, 1.8D-02, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.649894D-02 + MO Center= 2.0D-02, 1.4D+00, 2.7D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -24.210873 5 Li s 131 -24.185166 7 Li s - 102 24.008692 6 Li s 14 23.278660 1 Li s - 75 4.763880 5 Li py 133 4.724492 7 Li py - 104 3.252875 6 Li py 16 3.181164 1 Li py - 134 3.171936 7 Li pz 74 3.102374 5 Li px + 73 -25.826515 5 Li s 131 -25.826692 7 Li s + 102 25.497102 6 Li s 14 25.115741 1 Li s + 75 4.983949 5 Li py 133 4.951248 7 Li py + 104 3.584466 6 Li py 16 3.519324 1 Li py + 134 3.341351 7 Li pz 74 3.266008 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.127299D-02 - MO Center= -2.2D-02, 2.4D-01, -2.0D-02, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.101299D-02 + MO Center= -8.1D-03, 2.5D-01, -6.7D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.160650 1 Li s 102 -100.814968 6 Li s - 15 12.639976 1 Li px 17 12.472951 1 Li pz - 103 12.379824 6 Li px 105 12.149372 6 Li pz - 104 -6.939010 6 Li py 16 6.136381 1 Li py - 74 3.431933 5 Li px 132 3.402315 7 Li px + 14 102.014417 1 Li s 102 -102.021363 6 Li s + 15 12.722758 1 Li px 17 12.550361 1 Li pz + 103 12.491782 6 Li px 105 12.256484 6 Li pz + 104 -7.029568 6 Li py 16 6.098205 1 Li py + 74 3.409323 5 Li px 132 3.412729 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.776457D-02 - MO Center= -3.3D-02, -3.2D+00, -1.4D-02, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E=-1.793645D-02 + MO Center= -3.9D-02, -3.3D+00, -5.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.574962 6 Li s 73 -41.393368 5 Li s - 14 40.202812 1 Li s 131 -40.271439 7 Li s - 104 8.227689 6 Li py 16 7.763262 1 Li py - 75 5.912268 5 Li py 133 5.676795 7 Li py - 15 4.133281 1 Li px 103 -4.023280 6 Li px + 102 41.318529 6 Li s 14 40.241074 1 Li s + 73 -40.153324 5 Li s 131 -40.224461 7 Li s + 104 8.133586 6 Li py 16 7.750710 1 Li py + 75 5.667416 5 Li py 133 5.642982 7 Li py + 15 4.155225 1 Li px 17 4.135685 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.729123D-02 - MO Center= -3.0D-02, -1.6D+00, -7.0D-02, r^2= 6.9D+01 + Vector 32 Occ=0.000000D+00 E=-1.754634D-02 + MO Center= -3.6D-02, -1.3D+00, -3.9D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -40.298614 7 Li s 73 39.346868 5 Li s - 133 7.504226 7 Li py 75 -7.405036 5 Li py - 17 5.040486 1 Li pz 103 -4.903381 6 Li px - 15 -4.867353 1 Li px 105 4.886956 6 Li pz - 134 3.759517 7 Li pz 74 -3.581772 5 Li px + 73 43.262984 5 Li s 131 -43.204937 7 Li s + 75 -7.803741 5 Li py 133 7.753907 7 Li py + 17 5.141022 1 Li pz 105 5.103012 6 Li pz + 15 -5.061942 1 Li px 103 -5.012901 6 Li px + 134 4.326041 7 Li pz 74 -4.227669 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.192886D-02 - MO Center= -1.2D-02, 5.1D-01, -6.3D-03, r^2= 7.1D+01 + Vector 33 Occ=0.000000D+00 E=-1.212396D-02 + MO Center= -1.2D-02, 1.6D-01, -1.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 42.586737 5 Li s 131 -42.720540 7 Li s - 134 7.183822 7 Li pz 74 -7.037313 5 Li px - 76 7.068307 5 Li pz 132 -6.988333 7 Li px - 75 -4.033928 5 Li py 133 3.981777 7 Li py - 69 2.380851 5 Li s 127 -2.377303 7 Li s + 73 38.099412 5 Li s 131 -38.090290 7 Li s + 134 6.729246 7 Li pz 74 -6.608223 5 Li px + 76 6.632487 5 Li pz 132 -6.541517 7 Li px + 75 -3.297461 5 Li py 133 3.228773 7 Li py + 69 2.346100 5 Li s 127 -2.345863 7 Li s - Vector 34 Occ=0.000000D+00 E=-8.863360D-03 - MO Center= -7.5D-02, -4.9D-01, -7.5D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.606050D-03 + MO Center= -5.6D-02, -4.6D-01, -5.8D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.185923 1 Li s 102 -8.467238 6 Li s - 150 -6.325330 8 H s 43 6.187317 3 H s - 10 -3.863182 1 Li s 98 3.462309 6 Li s - 16 2.303348 1 Li py 104 -2.040938 6 Li py - 12 -1.459361 1 Li py 100 1.423154 6 Li py + 14 10.759288 1 Li s 102 -9.614793 6 Li s + 150 -6.371882 8 H s 43 6.266237 3 H s + 10 -3.860068 1 Li s 98 3.531672 6 Li s + 16 2.202695 1 Li py 104 -2.064350 6 Li py + 12 -1.425370 1 Li py 100 1.411079 6 Li py - Vector 35 Occ=0.000000D+00 E=-5.153583D-03 - MO Center= 1.2D-02, 1.6D-01, 1.3D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.020178D-03 + MO Center= 7.6D-04, 1.6D-01, 1.8D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.728642 6 Li pz 17 -3.658650 1 Li pz - 103 -3.667269 6 Li px 15 3.617491 1 Li px - 74 2.927059 5 Li px 134 -2.872813 7 Li pz - 132 -2.836222 7 Li px 76 2.779073 5 Li pz - 101 -1.386090 6 Li pz 99 1.370800 6 Li px + 105 3.752717 6 Li pz 17 -3.703812 1 Li pz + 103 -3.692379 6 Li px 15 3.644274 1 Li px + 74 2.897000 5 Li px 132 -2.846253 7 Li px + 134 -2.852195 7 Li pz 76 2.800971 5 Li pz + 101 -1.381783 6 Li pz 99 1.358789 6 Li px - Vector 36 Occ=0.000000D+00 E=-4.921831D-03 - MO Center= 3.8D-02, 3.7D-02, 4.2D-02, r^2= 5.2D+01 + Vector 36 Occ=0.000000D+00 E=-4.712450D-03 + MO Center= 3.8D-02, 1.8D-01, 3.2D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.750203 1 Li s 73 -22.136056 5 Li s - 131 -22.162005 7 Li s 102 21.559215 6 Li s - 98 -6.784839 6 Li s 10 -6.417350 1 Li s - 33 4.521246 2 H s 53 4.526927 4 H s - 104 4.246700 6 Li py 16 3.999164 1 Li py + 14 21.655811 1 Li s 73 -21.126722 5 Li s + 131 -21.115150 7 Li s 102 20.610034 6 Li s + 98 -6.911531 6 Li s 10 -6.631602 1 Li s + 33 4.513066 2 H s 53 4.502620 4 H s + 104 4.044544 6 Li py 69 3.929684 5 Li s - Vector 37 Occ=0.000000D+00 E=-3.324603D-03 - MO Center= 3.9D-02, 2.0D+00, 5.8D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-3.372863D-03 + MO Center= 4.5D-02, 2.0D+00, 6.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.938197 5 Li s 127 -7.950509 7 Li s - 33 4.126124 2 H s 53 -4.098476 4 H s - 71 -2.907446 5 Li py 129 2.888319 7 Li py - 130 2.379748 7 Li pz 70 -2.325110 5 Li px - 72 2.220738 5 Li pz 128 -2.203606 7 Li px + 69 7.762903 5 Li s 127 -7.774324 7 Li s + 33 4.072085 2 H s 53 -4.086241 4 H s + 71 -2.874139 5 Li py 129 2.852257 7 Li py + 130 2.344444 7 Li pz 131 2.335933 7 Li s + 70 -2.291434 5 Li px 73 -2.287574 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.067544D-03 - MO Center= 4.0D-03, 3.8D-01, -1.0D-02, r^2= 4.7D+01 + Vector 38 Occ=0.000000D+00 E=-9.763044D-04 + MO Center= 4.8D-04, 2.8D-01, 2.6D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.684216 5 Li s 127 5.642655 7 Li s - 14 3.607889 1 Li s 73 -2.856268 5 Li s - 131 -2.811344 7 Li s 53 -2.770422 4 H s - 33 -2.749034 2 H s 102 2.700439 6 Li s - 43 -2.069412 3 H s 98 -2.068472 6 Li s + 69 5.466425 5 Li s 127 5.466000 7 Li s + 14 3.017112 1 Li s 33 -2.968025 2 H s + 53 -2.967917 4 H s 102 2.420574 6 Li s + 73 -2.394831 5 Li s 131 -2.403736 7 Li s + 43 -2.057959 3 H s 150 -1.965878 8 H s - Vector 39 Occ=0.000000D+00 E= 5.914784D-04 - MO Center= -4.5D-03, -3.2D-01, -7.2D-03, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 8.391753D-04 + MO Center= -6.6D-03, -3.4D-01, -8.1D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.526151 1 Li s 102 -10.448946 6 Li s - 16 -4.170466 1 Li py 104 3.919298 6 Li py - 103 3.700623 6 Li px 105 3.657715 6 Li pz - 15 3.563587 1 Li px 17 3.489842 1 Li pz - 98 2.480361 6 Li s 10 -2.302543 1 Li s + 14 12.154651 1 Li s 102 -12.178058 6 Li s + 16 -4.150234 1 Li py 103 3.911319 6 Li px + 104 3.853539 6 Li py 105 3.868793 6 Li pz + 15 3.771251 1 Li px 17 3.690514 1 Li pz + 98 2.295459 6 Li s 10 -2.161546 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.380714D-02 - MO Center= 6.9D-02, -2.8D-01, 6.6D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.410655D-02 + MO Center= 5.5D-02, -2.4D-01, 5.3D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.674532 1 Li s 102 -87.740935 6 Li s - 10 17.178088 1 Li s 98 -14.535383 6 Li s - 15 11.948332 1 Li px 17 11.799078 1 Li pz - 103 10.584115 6 Li px 105 10.383701 6 Li pz - 16 7.320273 1 Li py 104 -6.572994 6 Li py + 14 99.254802 1 Li s 102 -91.530738 6 Li s + 10 17.339346 1 Li s 98 -15.476946 6 Li s + 15 12.002390 1 Li px 17 11.848078 1 Li pz + 103 10.956345 6 Li px 105 10.747438 6 Li pz + 16 7.209793 1 Li py 104 -6.980462 6 Li py - Vector 41 Occ=0.000000D+00 E= 1.416314D-02 - MO Center= -9.2D-02, -1.9D+00, -9.9D-02, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E= 1.436930D-02 + MO Center= -8.4D-02, -2.0D+00, -9.3D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 46.823408 6 Li s 73 -22.668216 5 Li s - 131 -22.675445 7 Li s 98 9.160297 6 Li s - 69 -7.048747 5 Li s 127 -7.044590 7 Li s - 104 5.254930 6 Li py 103 -5.137910 6 Li px - 105 -5.028457 6 Li pz 100 4.082860 6 Li py + 102 39.935986 6 Li s 73 -22.273623 5 Li s + 131 -22.273283 7 Li s 98 8.005114 6 Li s + 69 -7.001596 5 Li s 127 -7.000263 7 Li s + 14 5.648020 1 Li s 104 4.679890 6 Li py + 103 -4.326100 6 Li px 105 -4.233573 6 Li pz - Vector 42 Occ=0.000000D+00 E= 2.525223D-02 - MO Center= 4.0D-03, -4.1D-01, 1.5D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.548868D-02 + MO Center= 3.4D-03, -4.1D-01, 1.6D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.977383 6 Li pz 13 -0.968909 1 Li pz - 99 -0.964604 6 Li px 11 0.953485 1 Li px - 105 -0.904334 6 Li pz 17 0.891325 1 Li pz - 103 0.889906 6 Li px 15 -0.880722 1 Li px - 128 0.713232 7 Li px 72 -0.702813 5 Li pz + 101 0.977522 6 Li pz 13 -0.966608 1 Li pz + 99 -0.961232 6 Li px 11 0.951885 1 Li px + 105 -0.905717 6 Li pz 17 0.899450 1 Li pz + 103 0.892046 6 Li px 15 -0.884515 1 Li px + 128 0.711812 7 Li px 72 -0.700840 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.304156D-02 - MO Center= 7.2D-03, 1.1D+00, 1.7D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.310373D-02 + MO Center= 1.2D-02, 1.2D+00, 1.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.969502 5 Li s 131 -18.944091 7 Li s - 33 -4.069807 2 H s 53 4.062044 4 H s - 69 -3.837471 5 Li s 127 3.852586 7 Li s - 76 3.544017 5 Li pz 134 3.534015 7 Li pz - 74 -3.476713 5 Li px 132 -3.485439 7 Li px + 73 18.039201 5 Li s 131 -17.935007 7 Li s + 33 -4.051857 2 H s 53 4.036609 4 H s + 127 3.981207 7 Li s 69 -3.935086 5 Li s + 76 3.436221 5 Li pz 134 3.416076 7 Li pz + 74 -3.370954 5 Li px 132 -3.372787 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.352668D-02 - MO Center= 1.1D-02, 7.8D-01, 1.6D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.349001D-02 + MO Center= 1.5D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.919068 1 Li s 102 18.874092 6 Li s - 73 -18.690155 5 Li s 131 -18.721219 7 Li s - 69 -8.157368 5 Li s 127 -8.148592 7 Li s - 98 5.409280 6 Li s 10 5.325984 1 Li s - 104 3.369529 6 Li py 16 3.285034 1 Li py + 14 18.495328 1 Li s 102 18.435423 6 Li s + 131 -18.326707 7 Li s 73 -18.220965 5 Li s + 69 -7.970223 5 Li s 127 -7.944279 7 Li s + 98 5.245223 6 Li s 10 5.163925 1 Li s + 104 3.300345 6 Li py 16 3.219720 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.738445D-02 - MO Center= -1.6D-02, -1.2D+00, -2.1D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.760286D-02 + MO Center= -2.1D-02, -1.1D+00, -2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.668444 1 Li s 102 -36.598516 6 Li s - 10 8.940835 1 Li s 98 -8.976385 6 Li s - 15 4.074636 1 Li px 17 4.022244 1 Li pz - 103 3.987901 6 Li px 105 3.918336 6 Li pz - 11 3.140514 1 Li px 13 3.101325 1 Li pz + 14 36.316059 1 Li s 102 -36.172381 6 Li s + 10 8.925271 1 Li s 98 -8.930440 6 Li s + 15 4.012760 1 Li px 17 3.957705 1 Li pz + 103 3.925383 6 Li px 105 3.854632 6 Li pz + 11 3.141023 1 Li px 13 3.102166 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.402777D-02 - MO Center= -6.7D-04, 2.4D-01, 2.0D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.372657D-02 + MO Center= 9.9D-03, 2.2D-01, 5.9D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.042118 5 Li s 131 -28.066346 7 Li s - 33 -6.042572 2 H s 53 6.031831 4 H s - 75 -4.239467 5 Li py 133 4.215979 7 Li py - 134 3.224755 7 Li pz 74 -3.155024 5 Li px - 76 3.037059 5 Li pz 132 -3.011554 7 Li px + 73 27.780756 5 Li s 131 -27.777562 7 Li s + 33 -6.146961 2 H s 53 6.150999 4 H s + 75 -4.187350 5 Li py 133 4.154149 7 Li py + 134 3.221215 7 Li pz 74 -3.151888 5 Li px + 76 3.033994 5 Li pz 132 -3.004424 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.548375D-02 - MO Center= 2.9D-02, 9.7D-01, 1.3D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.550910D-02 + MO Center= 1.6D-02, 9.6D-01, 2.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.242687 5 Li s 131 -5.118822 7 Li s - 14 5.033723 1 Li s 102 4.784708 6 Li s - 43 4.037890 3 H s 150 3.867089 8 H s - 71 -1.947399 5 Li py 129 -1.955639 7 Li py - 98 -1.832000 6 Li s 10 -1.733403 1 Li s + 131 -4.892906 7 Li s 73 -4.854754 5 Li s + 14 4.694855 1 Li s 102 4.493330 6 Li s + 43 3.986836 3 H s 150 3.843745 8 H s + 129 -1.955993 7 Li py 71 -1.944017 5 Li py + 98 -1.817381 6 Li s 10 -1.736574 1 Li s - Vector 48 Occ=0.000000D+00 E= 5.384178D-02 - MO Center= 9.9D-03, 1.9D-01, 1.0D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.385416D-02 + MO Center= 9.9D-03, 2.0D-01, 1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.476758 5 Li s 127 10.477368 7 Li s - 102 -8.074362 6 Li s 14 -6.916215 1 Li s - 73 6.177189 5 Li s 131 6.205688 7 Li s - 43 -3.140478 3 H s 150 -3.074505 8 H s - 33 -2.759701 2 H s 53 -2.767977 4 H s + 69 10.579060 5 Li s 127 10.578123 7 Li s + 102 -7.978879 6 Li s 14 -7.122857 1 Li s + 73 6.242200 5 Li s 131 6.240152 7 Li s + 43 -3.165369 3 H s 150 -3.105655 8 H s + 33 -2.844649 2 H s 53 -2.845434 4 H s - Vector 49 Occ=0.000000D+00 E= 6.644768D-02 - MO Center= -1.0D-01, -2.0D+00, -1.1D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.658588D-02 + MO Center= -7.4D-02, -2.0D+00, -8.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.669521 5 Li s 131 -9.659160 7 Li s - 69 -8.050630 5 Li s 127 8.042472 7 Li s - 33 3.225573 2 H s 53 -3.233282 4 H s - 13 -2.523162 1 Li pz 11 2.487624 1 Li px - 101 -2.400446 6 Li pz 99 2.363379 6 Li px + 73 9.861245 5 Li s 131 -9.857099 7 Li s + 69 -8.037573 5 Li s 127 8.035394 7 Li s + 33 3.258083 2 H s 53 -3.259819 4 H s + 13 -2.497073 1 Li pz 11 2.458178 1 Li px + 101 -2.425970 6 Li pz 99 2.387161 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.053979D-02 - MO Center= -2.5D-02, -1.7D-01, 1.4D-01, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.058437D-02 + MO Center= 2.9D-02, -1.7D-01, 2.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.384438 6 Li px 99 2.320386 6 Li px - 17 -2.291429 1 Li pz 13 2.201008 1 Li pz - 105 2.117566 6 Li pz 101 -2.012294 6 Li pz - 15 1.941704 1 Li px 11 -1.813439 1 Li px - 132 -1.786182 7 Li px 128 1.766232 7 Li px + 105 2.254988 6 Li pz 103 -2.216133 6 Li px + 17 -2.177249 1 Li pz 101 -2.159252 6 Li pz + 15 2.145356 1 Li px 99 2.121678 6 Li px + 13 2.066602 1 Li pz 11 -2.036421 1 Li px + 132 -1.686583 7 Li px 128 1.667704 7 Li px - Vector 51 Occ=0.000000D+00 E= 7.060837D-02 - MO Center= 5.4D-02, -2.1D-01, -1.1D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.074615D-02 + MO Center= -2.3D-02, -2.2D-01, -2.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.750813 1 Li s 102 -29.406493 6 Li s - 10 -21.093165 1 Li s 98 20.984402 6 Li s - 11 -3.627501 1 Li px 100 3.531341 6 Li py - 101 -3.473612 6 Li pz 13 -3.385926 1 Li pz - 12 -3.327920 1 Li py 99 -3.325984 6 Li px + 14 30.026859 1 Li s 102 -29.813196 6 Li s + 10 -21.300638 1 Li s 98 21.247215 6 Li s + 11 -3.575141 1 Li px 13 -3.536515 1 Li pz + 100 3.547247 6 Li py 99 -3.478409 6 Li px + 101 -3.403442 6 Li pz 12 -3.307110 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.612027D-02 - MO Center= -5.4D-03, -9.3D-01, -8.5D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.623089D-02 + MO Center= -8.5D-03, -9.1D-01, -1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.558404 2 H s 53 8.553654 4 H s - 102 -6.404707 6 Li s 73 5.849532 5 Li s - 131 5.817069 7 Li s 14 -5.495896 1 Li s - 69 -3.358091 5 Li s 127 -3.345163 7 Li s - 67 1.743192 5 Li py 125 1.742814 7 Li py + 33 8.520670 2 H s 53 8.521642 4 H s + 102 -6.011372 6 Li s 73 5.555883 5 Li s + 131 5.541423 7 Li s 14 -5.345035 1 Li s + 69 -2.727610 5 Li s 127 -2.724130 7 Li s + 67 1.729299 5 Li py 125 1.729626 7 Li py - Vector 53 Occ=0.000000D+00 E= 7.866506D-02 - MO Center= -2.4D-02, -4.4D-01, -2.3D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.889307D-02 + MO Center= -2.1D-02, -4.3D-01, -2.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.348817 6 Li s 73 -21.287595 5 Li s - 131 -21.337360 7 Li s 14 20.451561 1 Li s - 69 19.305443 5 Li s 127 19.312193 7 Li s - 98 -19.161393 6 Li s 10 -17.647528 1 Li s - 43 -6.765502 3 H s 150 -6.762646 8 H s + 102 21.789302 6 Li s 73 -21.011900 5 Li s + 131 -21.024294 7 Li s 14 20.424492 1 Li s + 69 19.303910 5 Li s 127 19.306875 7 Li s + 98 -18.855834 6 Li s 10 -17.824259 1 Li s + 43 -6.762203 3 H s 150 -6.713481 8 H s - Vector 54 Occ=0.000000D+00 E= 7.985263D-02 - MO Center= -5.0D-03, -1.1D+00, -1.0D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.025112D-02 + MO Center= -7.6D-03, -1.1D+00, -1.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.735011 1 Li s 102 -14.083797 6 Li s - 10 -10.836662 1 Li s 98 8.527344 6 Li s - 43 -3.605194 3 H s 15 3.063212 1 Li px - 11 -3.010216 1 Li px 17 3.012818 1 Li pz - 13 -2.957248 1 Li pz 103 2.891416 6 Li px + 14 17.079804 1 Li s 102 -15.156325 6 Li s + 10 -10.389540 1 Li s 98 8.691053 6 Li s + 43 -3.386460 3 H s 15 3.121480 1 Li px + 17 3.065715 1 Li pz 103 3.010764 6 Li px + 105 2.970463 6 Li pz 11 -2.936751 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.234628D-02 - MO Center= 1.1D-03, -1.1D-01, -3.2D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.207100D-02 + MO Center= -7.7D-04, -1.1D-01, -2.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.957135 5 Li s 131 -17.921299 7 Li s - 134 2.875213 7 Li pz 74 -2.826561 5 Li px - 76 2.807586 5 Li pz 132 -2.762486 7 Li px - 53 -2.609560 4 H s 33 2.594302 2 H s - 69 -2.173980 5 Li s 127 2.121686 7 Li s + 73 16.605170 5 Li s 131 -16.590106 7 Li s + 33 2.849777 2 H s 53 -2.859869 4 H s + 134 2.695789 7 Li pz 74 -2.649624 5 Li px + 76 2.641349 5 Li pz 132 -2.602687 7 Li px + 69 -1.779572 5 Li s 127 1.762943 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.831032D-02 - MO Center= 8.3D-03, 8.2D-01, 1.5D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.797060D-02 + MO Center= 9.5D-03, 7.9D-01, 1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.532083 5 Li s 131 -13.512096 7 Li s - 69 -8.174695 5 Li s 127 8.175579 7 Li s - 33 -4.908109 2 H s 53 4.892350 4 H s - 71 2.615845 5 Li py 129 -2.598199 7 Li py - 75 -2.047888 5 Li py 134 2.036922 7 Li pz + 73 13.716570 5 Li s 131 -13.707040 7 Li s + 69 -8.060989 5 Li s 127 8.074426 7 Li s + 33 -4.789969 2 H s 53 4.785666 4 H s + 71 2.551540 5 Li py 129 -2.536464 7 Li py + 134 2.093162 7 Li pz 74 -2.051544 5 Li px - Vector 57 Occ=0.000000D+00 E= 1.008904D-01 - MO Center= 2.9D-03, 1.0D+00, 7.8D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.010539D-01 + MO Center= 8.9D-03, 1.0D+00, 1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.598798 3 H s 150 -9.296203 8 H s - 14 5.965123 1 Li s 102 -5.596450 6 Li s - 149 2.498886 8 H s 42 -2.441209 3 H s - 98 2.048371 6 Li s 10 -1.510083 1 Li s - 70 1.304737 5 Li px 130 1.293681 7 Li pz + 43 9.597908 3 H s 150 -9.373290 8 H s + 14 6.684582 1 Li s 102 -6.497261 6 Li s + 149 2.515943 8 H s 42 -2.471730 3 H s + 98 1.907520 6 Li s 10 -1.501556 1 Li s + 15 1.297054 1 Li px 70 1.291404 5 Li px - Vector 58 Occ=0.000000D+00 E= 1.095515D-01 - MO Center= 2.8D-02, -1.1D-01, 2.3D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.096319D-01 + MO Center= 1.9D-02, -1.5D-01, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.495307 5 Li s 127 -10.471690 7 Li s - 14 9.913766 1 Li s 102 9.486711 6 Li s - 73 -9.331774 5 Li s 131 -9.368574 7 Li s - 33 5.508803 2 H s 53 5.520704 4 H s - 150 4.621848 8 H s 43 4.506162 3 H s + 69 -10.272115 5 Li s 127 -10.263681 7 Li s + 14 9.671881 1 Li s 102 9.250434 6 Li s + 73 -9.105748 5 Li s 131 -9.111458 7 Li s + 33 5.709955 2 H s 53 5.713850 4 H s + 150 4.535697 8 H s 43 4.476311 3 H s - Vector 59 Occ=0.000000D+00 E= 1.299513D-01 - MO Center= -1.6D-02, -3.5D-01, -1.8D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.303148D-01 + MO Center= -1.5D-02, -3.8D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -45.982349 6 Li s 14 45.659786 1 Li s - 10 9.603870 1 Li s 98 -9.555390 6 Li s - 15 5.393541 1 Li px 17 5.326231 1 Li pz - 103 5.310021 6 Li px 105 5.207497 6 Li pz - 104 -3.726136 6 Li py 6 -3.325973 1 Li s + 102 -46.232148 6 Li s 14 45.976245 1 Li s + 10 9.841781 1 Li s 98 -9.810030 6 Li s + 15 5.405073 1 Li px 17 5.336009 1 Li pz + 103 5.311293 6 Li px 105 5.208169 6 Li pz + 104 -3.752829 6 Li py 6 -3.423350 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.455019D-01 - MO Center= 4.0D-03, -1.2D-01, 2.4D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.451141D-01 + MO Center= 2.8D-03, -8.8D-02, 2.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.235243 1 Li s 73 -5.020917 5 Li s - 131 -5.028996 7 Li s 102 4.901361 6 Li s - 65 2.380761 5 Li s 96 -2.376762 6 Li py - 123 2.378403 7 Li s 8 -2.303568 1 Li py - 126 -2.096176 7 Li pz 66 -2.061045 5 Li px + 14 5.007071 1 Li s 73 -4.721830 5 Li s + 131 -4.721931 7 Li s 102 4.508163 6 Li s + 65 2.367481 5 Li s 123 2.367712 7 Li s + 96 -2.343799 6 Li py 8 -2.283606 1 Li py + 126 -2.100809 7 Li pz 66 -2.063696 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.779993D-01 - MO Center= -5.0D-03, -5.8D-01, -7.5D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.784891D-01 + MO Center= -6.9D-03, -6.0D-01, -9.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.997061 6 Li s 73 -8.352745 5 Li s - 131 -8.349707 7 Li s 14 8.222899 1 Li s - 69 -4.956284 5 Li s 127 -4.954883 7 Li s - 98 4.004039 6 Li s 10 3.779959 1 Li s - 100 2.320232 6 Li py 12 2.204964 1 Li py + 102 8.911464 6 Li s 14 8.503311 1 Li s + 73 -8.440587 5 Li s 131 -8.444538 7 Li s + 69 -4.942095 5 Li s 127 -4.940769 7 Li s + 98 3.893276 6 Li s 10 3.748363 1 Li s + 100 2.322478 6 Li py 12 2.220031 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.916811D-01 - MO Center= 7.1D-03, 4.7D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.913615D-01 + MO Center= 8.4D-03, 4.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.844512 5 Li dxy 145 -0.834931 7 Li dyz - 142 -0.824723 7 Li dxy 87 0.806592 5 Li dyz - 88 0.387378 5 Li dzz 141 -0.383892 7 Li dxx - 83 -0.349632 5 Li dxx 146 0.345891 7 Li dzz - 97 -0.308992 6 Li pz 9 0.303601 1 Li pz + 84 0.842833 5 Li dxy 145 -0.833103 7 Li dyz + 142 -0.821832 7 Li dxy 87 0.804311 5 Li dyz + 88 0.390597 5 Li dzz 141 -0.386961 7 Li dxx + 83 -0.352571 5 Li dxx 146 0.348772 7 Li dzz + 97 -0.303126 6 Li pz 9 0.299755 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.063965D-01 - MO Center= -2.7D-02, -6.4D-01, -3.0D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.072519D-01 + MO Center= -2.3D-02, -6.4D-01, -2.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.382626 6 Li s 14 3.347452 1 Li s - 42 2.598113 3 H s 149 -2.576125 8 H s - 98 2.469649 6 Li s 10 -2.270384 1 Li s - 150 -1.024816 8 H s 43 1.003294 3 H s - 27 -0.752293 1 Li dyy 26 -0.731736 1 Li dxz + 102 -3.691326 6 Li s 14 3.654605 1 Li s + 42 2.596058 3 H s 149 -2.577296 8 H s + 98 2.463053 6 Li s 10 -2.308173 1 Li s + 150 -1.035772 8 H s 43 1.019667 3 H s + 27 -0.759176 1 Li dyy 114 0.755817 6 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.119990D-01 - MO Center= -7.2D-05, 3.3D-01, 3.6D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.118921D-01 + MO Center= 2.7D-03, 3.3D-01, 4.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.555307 5 Li s 131 -4.550596 7 Li s - 33 -3.874516 2 H s 53 3.866671 4 H s - 65 -0.943497 5 Li s 123 0.944413 7 Li s - 67 0.921220 5 Li py 125 -0.920656 7 Li py - 144 0.891006 7 Li dyy 86 -0.885421 5 Li dyy + 73 4.519869 5 Li s 131 -4.520901 7 Li s + 33 -3.972888 2 H s 53 3.975134 4 H s + 65 -0.938200 5 Li s 123 0.937521 7 Li s + 67 0.909142 5 Li py 125 -0.906964 7 Li py + 144 0.883467 7 Li dyy 86 -0.878874 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.189996D-01 - MO Center= -1.7D-02, -4.0D-01, -1.8D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.187229D-01 + MO Center= -1.4D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.648114 1 Li dyz 25 0.633151 1 Li dxy - 116 0.579899 6 Li dyz 9 0.572676 1 Li pz - 113 -0.574492 6 Li dxy 7 -0.563460 1 Li px - 97 -0.551341 6 Li pz 95 0.545508 6 Li px - 141 0.498030 7 Li dxx 83 0.495473 5 Li dxx + 28 0.639597 1 Li dyz 25 -0.625187 1 Li dxy + 9 -0.583566 1 Li pz 116 -0.581140 6 Li dyz + 7 0.574759 1 Li px 113 0.576028 6 Li dxy + 97 0.568302 6 Li pz 95 -0.559471 6 Li px + 83 -0.495468 5 Li dxx 88 0.494943 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.341488D-01 - MO Center= 1.5D-03, -5.1D-01, -1.2D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.336244D-01 + MO Center= -8.4D-04, -5.2D-01, -3.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.706871 5 Li s 131 -7.699357 7 Li s - 33 -5.346828 2 H s 53 5.345460 4 H s - 32 -2.101261 2 H s 52 2.103565 4 H s - 69 -1.809548 5 Li s 127 1.811536 7 Li s - 65 -1.683570 5 Li s 123 1.681150 7 Li s + 73 7.526750 5 Li s 131 -7.528547 7 Li s + 33 -5.396797 2 H s 53 5.404135 4 H s + 32 -2.076565 2 H s 52 2.084083 4 H s + 69 -1.828042 5 Li s 127 1.830574 7 Li s + 65 -1.651749 5 Li s 123 1.649654 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.427423D-01 - MO Center= 2.0D-02, -3.7D-01, 1.7D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.444081D-01 + MO Center= 1.3D-02, -3.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.322577 1 Li s 98 6.347409 6 Li s - 32 -5.812076 2 H s 52 -5.811011 4 H s - 69 -4.674252 5 Li s 127 -4.675381 7 Li s - 33 -3.093202 2 H s 53 -3.086946 4 H s - 125 -2.351313 7 Li py 67 -2.339474 5 Li py + 10 6.410707 1 Li s 98 6.415432 6 Li s + 32 -5.899641 2 H s 52 -5.898169 4 H s + 69 -4.725349 5 Li s 127 -4.721235 7 Li s + 33 -3.171539 2 H s 53 -3.168975 4 H s + 125 -2.328855 7 Li py 67 -2.313479 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.595275D-01 - MO Center= -4.6D-03, -6.7D-02, -4.3D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.594821D-01 + MO Center= -4.6D-03, -6.4D-02, -4.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.468869 1 Li s 73 -8.442098 5 Li s - 131 -8.435041 7 Li s 102 8.325334 6 Li s - 65 3.469900 5 Li s 123 3.465733 7 Li s - 126 -2.624421 7 Li pz 96 -2.608763 6 Li py - 66 -2.573852 5 Li px 68 2.543029 5 Li pz + 14 8.249294 1 Li s 73 -8.174837 5 Li s + 131 -8.175045 7 Li s 102 8.019014 6 Li s + 65 3.397202 5 Li s 123 3.397434 7 Li s + 126 -2.616951 7 Li pz 66 -2.564953 5 Li px + 68 2.523540 5 Li pz 96 -2.534894 6 Li py - Vector 69 Occ=0.000000D+00 E= 2.690907D-01 - MO Center= -2.8D-02, -9.5D-01, -3.2D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.689576D-01 + MO Center= -2.0D-02, -9.4D-01, -2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.739706 1 Li s 102 -30.798727 6 Li s - 6 -7.490967 1 Li s 94 7.476629 6 Li s - 7 -5.975263 1 Li px 9 -5.887816 1 Li pz - 95 -5.903612 6 Li px 97 -5.798763 6 Li pz - 15 3.404347 1 Li px 17 3.361661 1 Li pz + 14 30.809923 1 Li s 102 -30.860732 6 Li s + 6 -7.608239 1 Li s 94 7.602681 6 Li s + 7 -6.017916 1 Li px 9 -5.930548 1 Li pz + 95 -5.951803 6 Li px 97 -5.846060 6 Li pz + 15 3.403268 1 Li px 17 3.360085 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.722887D-01 - MO Center= 2.1D-03, 9.9D-02, 3.1D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.715818D-01 + MO Center= -1.9D-03, 1.0D-01, -1.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.006264 5 Li s 127 7.008050 7 Li s - 10 -3.185288 1 Li s 98 -3.005576 6 Li s - 33 -2.587043 2 H s 53 -2.585814 4 H s - 43 -2.398885 3 H s 150 -2.303031 8 H s - 102 -2.116985 6 Li s 32 -1.827984 2 H s + 69 6.967626 5 Li s 127 6.967731 7 Li s + 10 -3.088364 1 Li s 98 -2.971900 6 Li s + 33 -2.627111 2 H s 53 -2.628087 4 H s + 43 -2.393640 3 H s 150 -2.306666 8 H s + 102 -1.958509 6 Li s 32 -1.778369 2 H s - Vector 71 Occ=0.000000D+00 E= 2.829547D-01 - MO Center= -5.7D-02, -3.5D-01, -5.9D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.823221D-01 + MO Center= 2.6D-04, 7.8D-01, 4.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.771284 5 Li s 131 -2.768898 7 Li s - 69 1.911562 5 Li s 127 -1.898340 7 Li s - 72 1.115996 5 Li pz 128 -1.106410 7 Li px - 112 -0.949131 6 Li dxx 117 0.948943 6 Li dzz - 33 -0.925939 2 H s 53 0.920799 4 H s + 73 5.816336 5 Li s 131 -5.817250 7 Li s + 69 3.995581 5 Li s 127 -3.995895 7 Li s + 33 -2.026129 2 H s 53 2.025519 4 H s + 72 1.689071 5 Li pz 128 -1.664363 7 Li px + 130 1.621407 7 Li pz 70 -1.593112 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.835421D-01 - MO Center= 6.2D-02, 4.8D-01, 6.4D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.840722D-01 + MO Center= 3.7D-03, -6.5D-01, 4.2D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.276612 5 Li s 131 -5.260806 7 Li s - 69 3.610810 5 Li s 127 -3.612540 7 Li s - 33 -1.744828 2 H s 53 1.749049 4 H s - 130 1.660456 7 Li pz 70 -1.638336 5 Li px - 72 1.305449 5 Li pz 85 -1.295458 5 Li dxz + 24 1.032659 1 Li dxx 29 -1.031367 1 Li dzz + 112 1.029481 6 Li dxx 117 -1.030734 6 Li dzz + 73 0.572670 5 Li s 131 -0.574055 7 Li s + 70 -0.543236 5 Li px 130 0.540272 7 Li pz + 69 0.389761 5 Li s 127 -0.391684 7 Li s - Vector 73 Occ=0.000000D+00 E= 3.022407D-01 - MO Center= -3.3D-03, 5.8D-01, -3.2D-04, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.021128D-01 + MO Center= 1.8D-06, 5.7D-01, 2.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.978834 1 Li s 73 -7.319795 5 Li s - 131 -7.318279 7 Li s 102 6.280933 6 Li s - 65 4.231661 5 Li s 123 4.229296 7 Li s - 96 -3.469387 6 Li py 8 -3.420572 1 Li py - 33 -3.348676 2 H s 53 -3.344194 4 H s + 14 7.627424 1 Li s 73 -7.214907 5 Li s + 131 -7.212155 7 Li s 102 6.403120 6 Li s + 65 4.253437 5 Li s 123 4.252533 7 Li s + 96 -3.492058 6 Li py 8 -3.438060 1 Li py + 33 -3.312337 2 H s 53 -3.313741 4 H s - Vector 74 Occ=0.000000D+00 E= 3.123955D-01 - MO Center= 2.1D-02, 1.0D-01, 2.1D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.119919D-01 + MO Center= 1.9D-02, 1.1D-01, 1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.779714 6 Li s 14 18.017589 1 Li s - 94 3.612944 6 Li s 6 -3.369464 1 Li s - 95 -3.225596 6 Li px 97 -3.171542 6 Li pz - 7 -3.121196 1 Li px 9 -3.073449 1 Li pz - 26 -2.334562 1 Li dxz 114 2.342711 6 Li dxz + 102 -18.104424 6 Li s 14 17.537436 1 Li s + 94 3.568959 6 Li s 6 -3.368119 1 Li s + 95 -3.133505 6 Li px 97 -3.080628 6 Li pz + 7 -3.050073 1 Li px 9 -3.002553 1 Li pz + 26 -2.308948 1 Li dxz 114 2.306181 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.234254D-01 - MO Center= -2.4D-02, -2.4D-01, -2.4D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.241074D-01 + MO Center= -2.1D-02, -2.5D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.169652 6 Li s 14 14.081317 1 Li s - 98 7.424056 6 Li s 10 -7.309715 1 Li s - 149 -2.769781 8 H s 42 2.668866 3 H s - 6 -2.370444 1 Li s 7 -2.317624 1 Li px - 95 -2.302124 6 Li px 9 -2.284139 1 Li pz + 102 -15.136780 6 Li s 14 15.008845 1 Li s + 98 7.422915 6 Li s 10 -7.304610 1 Li s + 149 -2.647886 8 H s 42 2.570982 3 H s + 6 -2.493182 1 Li s 7 -2.426383 1 Li px + 95 -2.415138 6 Li px 9 -2.392692 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.332140D-01 - MO Center= -3.3D-03, -2.4D-01, -1.4D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.338760D-01 + MO Center= -4.8D-03, -2.8D-01, -5.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.669008 5 Li s 131 -11.681512 7 Li s - 97 -3.013745 6 Li pz 9 -2.965775 1 Li pz - 95 2.964891 6 Li px 7 2.913930 1 Li px - 67 2.498107 5 Li py 125 -2.475009 7 Li py - 126 -2.344557 7 Li pz 66 2.294270 5 Li px + 73 10.853041 5 Li s 131 -10.852774 7 Li s + 97 -2.996175 6 Li pz 9 -2.972678 1 Li pz + 95 2.947498 6 Li px 7 2.924250 1 Li px + 32 2.440464 2 H s 52 -2.440637 4 H s + 67 2.285586 5 Li py 125 -2.263861 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.357255D-01 - MO Center= 1.2D-02, -8.8D-02, 1.0D-02, r^2= 9.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.357082D-01 + MO Center= 1.1D-02, -6.6D-02, 1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.950563 1 Li s 73 -5.533917 5 Li s - 131 -5.488318 7 Li s 102 5.298942 6 Li s - 69 4.593543 5 Li s 127 4.585624 7 Li s - 10 -4.064439 1 Li s 98 -3.653236 6 Li s - 43 -3.404033 3 H s 150 -3.206682 8 H s + 14 5.670740 1 Li s 73 -5.247209 5 Li s + 131 -5.247632 7 Li s 102 5.050914 6 Li s + 69 4.562113 5 Li s 127 4.564244 7 Li s + 10 -4.057731 1 Li s 98 -3.634466 6 Li s + 43 -3.427497 3 H s 150 -3.250961 8 H s - Vector 78 Occ=0.000000D+00 E= 3.500722D-01 - MO Center= 5.2D-03, 8.7D-01, 9.7D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.494587D-01 + MO Center= 9.9D-03, 9.2D-01, 1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -6.317841 5 Li s 131 6.307604 7 Li s - 32 5.936305 2 H s 52 -5.933286 4 H s - 67 -3.848576 5 Li py 125 3.839360 7 Li py - 65 3.634864 5 Li s 123 -3.633849 7 Li s - 69 2.248053 5 Li s 127 -2.249938 7 Li s + 73 6.887414 5 Li s 131 -6.891337 7 Li s + 32 -5.870174 2 H s 52 5.869702 4 H s + 67 3.908257 5 Li py 125 -3.902394 7 Li py + 65 -3.724947 5 Li s 123 3.724921 7 Li s + 69 -2.369889 5 Li s 127 2.367642 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.649520D-01 - MO Center= -5.1D-02, -4.8D-01, -3.7D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.653007D-01 + MO Center= -3.0D-02, -4.7D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.857123 7 Li s 73 7.735085 5 Li s - 69 -3.869473 5 Li s 127 3.856461 7 Li s - 65 -2.516185 5 Li s 123 2.522050 7 Li s - 68 -1.845347 5 Li pz 124 1.813327 7 Li px - 126 -1.792005 7 Li pz 66 1.769361 5 Li px + 73 7.867674 5 Li s 131 -7.821256 7 Li s + 69 -3.810302 5 Li s 127 3.814884 7 Li s + 65 -2.452392 5 Li s 123 2.452923 7 Li s + 68 -1.822312 5 Li pz 124 1.800117 7 Li px + 126 -1.799975 7 Li pz 66 1.766143 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.660956D-01 - MO Center= 1.1D-02, -3.1D-01, -1.5D-03, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.665732D-01 + MO Center= 2.4D-03, -2.6D-01, 3.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.005949 6 Li s 14 8.629597 1 Li s - 73 -8.633729 5 Li s 131 -8.521238 7 Li s - 53 3.459000 4 H s 33 3.440046 2 H s - 32 -2.936179 2 H s 52 -2.920514 4 H s - 98 -2.882288 6 Li s 67 -2.812380 5 Li py + 102 8.334965 6 Li s 14 8.092651 1 Li s + 73 -7.972994 5 Li s 131 -8.002525 7 Li s + 33 3.407642 2 H s 53 3.403774 4 H s + 32 -3.105449 2 H s 52 -3.110429 4 H s + 67 -2.691825 5 Li py 125 -2.698328 7 Li py - Vector 81 Occ=0.000000D+00 E= 3.733850D-01 - MO Center= 2.4D-02, -6.0D-01, 2.1D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.733039D-01 + MO Center= 1.1D-02, -6.1D-01, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.242113 6 Li pz 99 1.220044 6 Li px - 9 -1.210562 1 Li pz 13 1.172266 1 Li pz - 7 1.146969 1 Li px 11 -1.144409 1 Li px - 97 1.103513 6 Li pz 95 -1.044079 6 Li px - 103 -1.010271 6 Li px 105 0.994075 6 Li pz + 101 -1.222391 6 Li pz 99 1.203589 6 Li px + 13 1.178727 1 Li pz 11 -1.160228 1 Li px + 9 -1.142811 1 Li pz 7 1.126564 1 Li px + 97 1.065850 6 Li pz 95 -1.050591 6 Li px + 105 0.991293 6 Li pz 103 -0.975106 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.737213D-01 - MO Center= 1.2D-02, 5.5D-01, 1.5D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.741042D-01 + MO Center= 1.3D-02, 5.4D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.477365 6 Li s 14 6.254375 1 Li s - 73 -6.128149 5 Li s 131 -6.131336 7 Li s - 42 2.736187 3 H s 149 2.738020 8 H s - 32 1.878427 2 H s 52 1.884289 4 H s - 125 -1.817330 7 Li py 67 -1.805991 5 Li py + 102 7.154503 6 Li s 14 7.036849 1 Li s + 73 -6.840525 5 Li s 131 -6.854192 7 Li s + 42 2.834218 3 H s 149 2.820126 8 H s + 67 -1.984157 5 Li py 125 -1.990933 7 Li py + 32 1.663159 2 H s 6 -1.654839 1 Li s - Vector 83 Occ=0.000000D+00 E= 3.869925D-01 - MO Center= -1.4D-02, -2.5D-01, -1.7D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.873958D-01 + MO Center= -1.2D-02, -2.3D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.073356 1 Li s 102 -11.938829 6 Li s - 15 1.950708 1 Li px 103 1.947204 6 Li px - 17 1.921437 1 Li pz 105 1.917857 6 Li pz - 10 1.900176 1 Li s 98 -1.798128 6 Li s - 12 1.774436 1 Li py 100 -1.738262 6 Li py + 14 12.453131 1 Li s 102 -12.375295 6 Li s + 10 2.225381 1 Li s 98 -2.157819 6 Li s + 15 1.978979 1 Li px 103 1.978410 6 Li px + 17 1.946322 1 Li pz 105 1.948435 6 Li pz + 12 1.758030 1 Li py 100 -1.742575 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.960569D-01 - MO Center= -7.0D-03, -3.5D-01, -7.2D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.963913D-01 + MO Center= -8.7D-03, -3.9D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.185785 2 H s 53 3.177797 4 H s - 6 2.363582 1 Li s 94 2.353958 6 Li s - 102 -2.225153 6 Li s 14 -1.745717 1 Li s - 73 1.643927 5 Li s 131 1.652057 7 Li s - 24 -1.386091 1 Li dxx 29 -1.387347 1 Li dzz + 33 3.278565 2 H s 53 3.279796 4 H s + 6 2.370533 1 Li s 94 2.340843 6 Li s + 102 -2.256687 6 Li s 14 -1.979509 1 Li s + 73 1.781803 5 Li s 131 1.779229 7 Li s + 24 -1.364444 1 Li dxx 29 -1.369696 1 Li dzz - Vector 85 Occ=0.000000D+00 E= 4.005213D-01 - MO Center= -2.2D-02, -1.1D+00, -2.9D-02, r^2= 9.8D+00 + Vector 85 Occ=0.000000D+00 E= 4.011360D-01 + MO Center= -2.2D-02, -1.2D+00, -2.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.892918 1 Li s 98 -9.894833 6 Li s - 11 2.581818 1 Li px 99 2.555564 6 Li px - 13 2.536125 1 Li pz 101 2.513337 6 Li pz - 8 2.459890 1 Li py 94 -2.378879 6 Li s - 96 -2.383453 6 Li py 6 2.308260 1 Li s + 10 9.940469 1 Li s 98 -9.952648 6 Li s + 11 2.601384 1 Li px 99 2.581177 6 Li px + 8 2.557322 1 Li py 13 2.559143 1 Li pz + 101 2.539488 6 Li pz 96 -2.482110 6 Li py + 94 -2.251046 6 Li s 6 2.190301 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.109823D-01 - MO Center= -7.8D-03, -2.2D-01, -1.0D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.105031D-01 + MO Center= -5.6D-03, -2.0D-01, -5.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.204156 2 H s 52 -6.192269 4 H s - 9 -2.265055 1 Li pz 7 2.222272 1 Li px - 33 -2.215757 2 H s 53 2.221818 4 H s - 97 -2.223342 6 Li pz 95 2.188872 6 Li px - 73 1.494978 5 Li s 131 -1.496875 7 Li s + 32 5.991467 2 H s 52 -5.994377 4 H s + 33 -2.366766 2 H s 53 2.364101 4 H s + 9 -2.220778 1 Li pz 7 2.185898 1 Li px + 97 -2.186345 6 Li pz 95 2.150631 6 Li px + 73 1.544151 5 Li s 131 -1.541622 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.226185D-01 - MO Center= 5.3D-03, 5.7D-01, 1.4D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.218254D-01 + MO Center= 7.9D-03, 5.8D-01, 1.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.782155 5 Li px 124 -1.755634 7 Li px - 126 -1.757309 7 Li pz 68 1.721652 5 Li pz - 116 1.242563 6 Li dyz 28 -1.226480 1 Li dyz - 113 -1.220356 6 Li dxy 25 1.210339 1 Li dxy - 97 1.203089 6 Li pz 95 -1.183816 6 Li px + 66 1.762944 5 Li px 124 -1.739340 7 Li px + 126 -1.735026 7 Li pz 68 1.710528 5 Li pz + 116 1.240548 6 Li dyz 113 -1.219775 6 Li dxy + 28 -1.212542 1 Li dyz 25 1.194535 1 Li dxy + 97 1.193637 6 Li pz 95 -1.174413 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.284624D-01 - MO Center= -1.1D-02, -3.8D-01, -1.3D-02, r^2= 8.8D+00 + Vector 88 Occ=0.000000D+00 E= 4.296185D-01 + MO Center= -1.1D-02, -4.3D-01, -1.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.630441 2 H s 52 -4.632736 4 H s - 73 -3.782022 5 Li s 131 3.786309 7 Li s - 33 3.442548 2 H s 53 -3.434386 4 H s - 67 -2.166356 5 Li py 125 2.164132 7 Li py - 86 1.700066 5 Li dyy 144 -1.689818 7 Li dyy + 32 4.830935 2 H s 52 -4.844732 4 H s + 73 -3.789642 5 Li s 131 3.801629 7 Li s + 33 3.389512 2 H s 53 -3.388172 4 H s + 67 -2.109163 5 Li py 125 2.102105 7 Li py + 86 1.664206 5 Li dyy 144 -1.648750 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.329908D-01 - MO Center= 1.4D-01, -6.4D-02, 1.4D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.327233D-01 + MO Center= 1.3D-01, -4.7D-02, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.067030 8 H s 14 3.392865 1 Li s - 42 -3.269688 3 H s 102 -2.822161 6 Li s - 98 -2.691492 6 Li s 69 2.110819 5 Li s - 127 2.097716 7 Li s 150 -2.041513 8 H s - 66 -1.806016 5 Li px 126 -1.772949 7 Li pz + 149 4.021063 8 H s 14 3.531477 1 Li s + 42 -3.310449 3 H s 102 -3.016520 6 Li s + 98 -2.538781 6 Li s 69 1.905508 5 Li s + 127 1.902667 7 Li s 150 -1.896369 8 H s + 66 -1.802129 5 Li px 126 -1.775917 7 Li pz - Vector 90 Occ=0.000000D+00 E= 4.342335D-01 - MO Center= -1.2D-01, 4.7D-01, -1.2D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.338539D-01 + MO Center= -1.2D-01, 4.8D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.394014 5 Li s 127 11.389423 7 Li s - 10 -7.343139 1 Li s 98 -6.907368 6 Li s - 43 -5.525138 3 H s 150 -4.947237 8 H s - 42 2.541305 3 H s 130 -2.456754 7 Li pz - 70 -2.417768 5 Li px 12 -2.207603 1 Li py + 69 11.344649 5 Li s 127 11.340197 7 Li s + 10 -7.297870 1 Li s 98 -6.873626 6 Li s + 43 -5.483957 3 H s 150 -4.990009 8 H s + 42 2.458132 3 H s 130 -2.449374 7 Li pz + 70 -2.407794 5 Li px 12 -2.193977 1 Li py - Vector 91 Occ=0.000000D+00 E= 4.501826D-01 - MO Center= -2.7D-02, -6.8D-01, -2.9D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.502874D-01 + MO Center= -2.0D-02, -6.8D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.261095 1 Li pz 97 3.255161 6 Li pz - 7 3.212926 1 Li px 95 -3.208789 6 Li px - 116 2.156457 6 Li dyz 113 -2.103381 6 Li dxy - 28 -2.076679 1 Li dyz 25 2.054647 1 Li dxy - 142 1.688432 7 Li dxy 84 -1.675473 5 Li dxy + 9 -3.275052 1 Li pz 97 3.272617 6 Li pz + 7 3.223850 1 Li px 95 -3.221582 6 Li px + 116 2.166576 6 Li dyz 113 -2.116286 6 Li dxy + 28 -2.058841 1 Li dyz 25 2.041400 1 Li dxy + 142 1.683674 7 Li dxy 84 -1.655163 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.532177D-01 - MO Center= -1.0D-02, -3.3D-01, -1.1D-02, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.538124D-01 + MO Center= -6.0D-03, -3.4D-01, -7.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.308045 3 H s 149 2.166090 8 H s - 8 2.049253 1 Li py 96 2.027966 6 Li py - 68 -1.904557 5 Li pz 124 -1.895256 7 Li px - 126 1.892172 7 Li pz 66 1.878817 5 Li px - 88 -1.687020 5 Li dzz 141 -1.681937 7 Li dxx + 42 2.326599 3 H s 149 2.207584 8 H s + 8 2.020295 1 Li py 96 2.017311 6 Li py + 68 -1.932139 5 Li pz 124 -1.905604 7 Li px + 126 1.911567 7 Li pz 66 1.883458 5 Li px + 88 -1.694614 5 Li dzz 141 -1.680906 7 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.665907D-01 - MO Center= 1.3D-02, -2.1D-01, 9.5D-03, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.674511D-01 + MO Center= 4.4D-03, -2.1D-01, 3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.666112 5 Li s 131 -4.663997 7 Li s - 32 3.725556 2 H s 52 -3.727070 4 H s - 67 -3.468668 5 Li py 125 3.455874 7 Li py - 69 -3.086815 5 Li s 127 3.071877 7 Li s - 86 2.504280 5 Li dyy 144 -2.491148 7 Li dyy + 73 4.432812 5 Li s 131 -4.429950 7 Li s + 32 3.823373 2 H s 52 -3.823521 4 H s + 67 -3.511888 5 Li py 125 3.496515 7 Li py + 69 -2.995207 5 Li s 127 2.991931 7 Li s + 86 2.529333 5 Li dyy 144 -2.517528 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.818341D-01 - MO Center= -3.5D-02, -7.0D-01, -3.9D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.817971D-01 + MO Center= -2.7D-02, -7.1D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.710526 2 H s 52 4.706842 4 H s - 10 3.795957 1 Li s 33 -3.682226 2 H s - 53 -3.686829 4 H s 98 3.639716 6 Li s - 102 -2.535039 6 Li s 73 2.351293 5 Li s - 131 2.353854 7 Li s 14 -2.316301 1 Li s + 32 4.733915 2 H s 52 4.738673 4 H s + 10 3.770128 1 Li s 33 -3.683058 2 H s + 53 -3.682377 4 H s 98 3.651429 6 Li s + 102 -2.442338 6 Li s 14 -2.304967 1 Li s + 73 2.298884 5 Li s 131 2.299577 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.879817D-01 - MO Center= 2.7D-03, -3.2D-01, 1.3D-03, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.883450D-01 + MO Center= -4.6D-03, -2.7D-01, -5.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -4.349733 6 Li py 8 4.325486 1 Li py - 14 -3.695369 1 Li s 102 3.562296 6 Li s - 114 2.737559 6 Li dxz 43 2.706307 3 H s - 26 -2.548452 1 Li dxz 115 -2.481712 6 Li dyy - 150 -2.490385 8 H s 27 2.285589 1 Li dyy + 8 4.317499 1 Li py 96 -4.278157 6 Li py + 14 -3.810089 1 Li s 102 3.741131 6 Li s + 43 2.852026 3 H s 150 -2.695318 8 H s + 114 2.606109 6 Li dxz 115 -2.472654 6 Li dyy + 26 -2.442649 1 Li dxz 27 2.317605 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.356268D-01 - MO Center= 5.0D-02, 5.6D-01, 5.2D-02, r^2= 9.2D+00 + Vector 96 Occ=0.000000D+00 E= 5.374329D-01 + MO Center= 8.5D-02, 5.0D-01, 8.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.772092 3 H s 149 -4.772798 8 H s - 150 4.329078 8 H s 43 -4.285993 3 H s - 95 -4.017827 6 Li px 94 3.950576 6 Li s - 97 -3.950903 6 Li pz 6 -3.838630 1 Li s - 7 -3.812899 1 Li px 9 -3.752057 1 Li pz + 42 4.728275 3 H s 149 -4.681135 8 H s + 150 4.335705 8 H s 94 4.168855 6 Li s + 95 -4.151647 6 Li px 97 -4.080811 6 Li pz + 43 -3.970592 3 H s 6 -3.899146 1 Li s + 7 -3.682587 1 Li px 9 -3.621762 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 5.395503D-01 + MO Center= -6.1D-02, 3.9D-01, -5.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.124590 1 Li s 73 -4.930128 5 Li s + 131 -4.929054 7 Li s 102 4.730855 6 Li s + 67 -3.839237 5 Li py 125 -3.808516 7 Li py + 96 -3.578077 6 Li py 8 -3.372804 1 Li py + 68 3.029796 5 Li pz 124 3.001371 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.982997D-01 + MO Center= -2.2D-03, -2.2D-01, -3.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.148249 1 Li s 102 -20.931153 6 Li s + 7 -5.640073 1 Li px 9 -5.562210 1 Li pz + 95 -5.499369 6 Li px 97 -5.398744 6 Li pz + 6 -4.783666 1 Li s 94 4.766288 6 Li s + 10 3.253231 1 Li s 98 -3.255167 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.342769D-01 + MO Center= 6.2D-03, 4.0D-01, 8.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.823767 5 Li s 131 -11.827662 7 Li s + 126 -4.120260 7 Li pz 66 4.037662 5 Li px + 68 -3.961025 5 Li pz 124 3.914891 7 Li px + 67 3.568522 5 Li py 125 -3.528161 7 Li py + 143 -2.813542 7 Li dxz 85 2.797539 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.710291D-01 + MO Center= -2.0D-03, -5.4D-02, -2.2D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.954343 1 Li s 102 8.966625 6 Li s + 73 -8.746309 5 Li s 131 -8.742006 7 Li s + 65 4.309018 5 Li s 123 4.309634 7 Li s + 96 -3.783142 6 Li py 8 -3.619360 1 Li py + 126 -2.900788 7 Li pz 66 -2.851793 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.069583D-01 + MO Center= 2.5D-02, 9.8D-01, 3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.793145 2 H s 52 -3.795159 4 H s + 67 -2.532776 5 Li py 125 2.520258 7 Li py + 73 -2.171046 5 Li s 131 2.169847 7 Li s + 86 1.631710 5 Li dyy 144 -1.616134 7 Li dyy + 145 -1.597173 7 Li dyz 84 1.565672 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.348513D-01 + MO Center= 4.1D-03, 1.4D-01, 5.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.978119 1 Li s 94 2.956056 6 Li s + 42 2.766008 3 H s 149 2.675775 8 H s + 32 -1.775123 2 H s 52 -1.776075 4 H s + 68 -1.745415 5 Li pz 126 1.742609 7 Li pz + 66 1.717542 5 Li px 102 1.725138 6 Li s + + Vector 103 Occ=0.000000D+00 E= 8.558282D-01 + MO Center= -2.2D-02, -2.8D-01, -2.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.997292 1 Li pz 7 0.981585 1 Li px + 97 0.985472 6 Li pz 95 -0.970437 6 Li px + 24 0.849185 1 Li dxx 29 -0.852015 1 Li dzz + 112 0.790071 6 Li dxx 117 -0.786139 6 Li dzz + 116 0.674843 6 Li dyz 113 -0.656303 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.641073D-01 + MO Center= 6.1D-03, -6.4D-01, 3.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.376220 2 H s 52 -2.375626 4 H s + 97 -0.846360 6 Li pz 95 0.833047 6 Li px + 69 0.788376 5 Li s 127 -0.786970 7 Li s + 9 -0.775803 1 Li pz 7 0.763621 1 Li px + 112 -0.713633 6 Li dxx 117 0.713103 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.733870D-01 + MO Center= -1.0D-02, -6.8D-01, -1.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.207503 6 Li s 10 2.149716 1 Li s + 94 1.432160 6 Li s 102 1.433449 6 Li s + 6 -1.419649 1 Li s 14 -1.379804 1 Li s + 43 -1.330314 3 H s 150 1.317225 8 H s + 115 -1.070829 6 Li dyy 27 1.025903 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.141182D-01 + MO Center= 1.1D-02, 6.7D-01, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.672537 3 H pz 156 0.668883 8 H pz + 47 0.661101 3 H px 154 -0.657360 8 H px + 24 -0.625436 1 Li dxx 29 0.627845 1 Li dzz + 9 0.598154 1 Li pz 112 -0.593977 6 Li dxx + 117 0.594086 6 Li dzz 7 -0.587664 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.597562D-01 + MO Center= 2.1D-02, 9.5D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.704101 6 Li s 14 2.665413 1 Li s + 73 -2.648687 5 Li s 131 -2.646693 7 Li s + 43 -1.666564 3 H s 150 -1.602597 8 H s + 33 1.388755 2 H s 53 1.373686 4 H s + 27 -1.091327 1 Li dyy 8 -1.079181 1 Li py + + Vector 108 Occ=0.000000D+00 E= 9.658891D-01 + MO Center= -6.5D-03, -2.8D-01, -8.3D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.557741 2 H s 52 -4.569026 4 H s + 65 2.116585 5 Li s 123 -2.115943 7 Li s + 53 1.843529 4 H s 33 -1.828374 2 H s + 67 -1.272879 5 Li py 125 1.258994 7 Li py + 85 -1.229857 5 Li dxz 143 1.234240 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.840848D-01 + MO Center= -9.3D-03, -4.6D-01, -1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.333761 5 Li s 127 2.332982 7 Li s + 6 -2.120941 1 Li s 94 -2.087997 6 Li s + 14 1.396872 1 Li s 73 -1.296092 5 Li s + 131 -1.296719 7 Li s 33 -1.194579 2 H s + 53 -1.189717 4 H s 98 -1.130375 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.010954D+00 + MO Center= 2.5D-02, 1.1D+00, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.023186 6 Li s 14 11.928897 1 Li s + 42 2.932943 3 H s 149 -2.876596 8 H s + 7 -2.067047 1 Li px 9 -2.041011 1 Li pz + 95 -2.017615 6 Li px 97 -1.977885 6 Li pz + 96 1.570440 6 Li py 15 1.429080 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.082289D+00 + MO Center= 4.1D-03, 3.1D-02, 4.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.559647 2 H s 52 4.560919 4 H s + 65 -3.853883 5 Li s 123 -3.852724 7 Li s + 69 2.288940 5 Li s 127 2.288974 7 Li s + 10 -2.208916 1 Li s 98 -2.211514 6 Li s + 149 1.738113 8 H s 42 1.718505 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.103195D+00 + MO Center= -1.4D-02, -8.3D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.637056 5 Li s 127 1.637356 7 Li s + 98 -1.293050 6 Li s 10 -1.282368 1 Li s + 108 -1.212385 6 Li dxz 20 -1.189905 1 Li dxz + 43 -0.943754 3 H s 26 0.935065 1 Li dxz + 114 0.928940 6 Li dxz 150 -0.916082 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.147105D+00 + MO Center= 8.8D-03, 4.2D-01, 1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.643383 1 Li s 102 -7.646103 6 Li s + 6 2.840896 1 Li s 94 -2.707205 6 Li s + 41 2.488041 3 H s 148 -2.487685 8 H s + 10 1.790328 1 Li s 98 -1.683948 6 Li s + 24 -1.329269 1 Li dxx 27 -1.321061 1 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.159144D+00 + MO Center= -7.8D-03, -6.7D-01, -1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.725979 1 Li dyz 19 0.711001 1 Li dxy + 110 0.703787 6 Li dyz 107 -0.696541 6 Li dxy + 28 0.512704 1 Li dyz 116 -0.507837 6 Li dyz + 25 -0.503181 1 Li dxy 113 0.501602 6 Li dxy + 136 -0.470507 7 Li dxy 81 0.464619 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.169694D+00 + MO Center= 6.1D-03, -1.1D-02, 5.5D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.183774 6 Li s 6 4.039770 1 Li s + 14 -3.636610 1 Li s 73 3.339689 5 Li s + 131 3.338972 7 Li s 102 -3.043989 6 Li s + 65 -3.013445 5 Li s 123 -3.011719 7 Li s + 98 2.767323 6 Li s 10 2.618496 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.175374D+00 + MO Center= -9.3D-03, 7.8D-02, -8.4D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.853943 5 Li s 123 -4.854227 7 Li s + 69 2.619106 5 Li s 127 -2.619783 7 Li s + 73 -2.277869 5 Li s 131 2.278395 7 Li s + 141 1.283159 7 Li dxx 88 -1.274996 5 Li dzz + 83 -1.258898 5 Li dxx 146 1.244980 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.181286D+00 + MO Center= -2.9D-03, 3.8D-01, -1.1D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.610653 6 Li s 14 4.344354 1 Li s + 10 2.448743 1 Li s 98 -2.333394 6 Li s + 6 1.477017 1 Li s 148 1.326037 8 H s + 41 -1.315415 3 H s 94 -1.296951 6 Li s + 27 -1.019127 1 Li dyy 115 1.020242 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.216053D+00 + MO Center= -4.1D-04, -1.4D-01, -1.0D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.047270 6 Li dyz 113 -1.026487 6 Li dxy + 97 1.019813 6 Li pz 95 -1.003501 6 Li px + 28 -0.984437 1 Li dyz 25 0.973517 1 Li dxy + 9 -0.951368 1 Li pz 7 0.936784 1 Li px + 142 0.890439 7 Li dxy 87 -0.881635 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218752D+00 + MO Center= 4.5D-03, 1.6D-01, 5.6D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.816173 2 H s 53 -1.818245 4 H s + 32 1.442249 2 H s 52 -1.444514 4 H s + 126 -1.173476 7 Li pz 66 1.153415 5 Li px + 68 -1.117214 5 Li pz 124 1.100404 7 Li px + 143 -1.052035 7 Li dxz 85 1.046567 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.247790D+00 + MO Center= -2.0D-02, -9.2D-01, -2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.201312 6 Li s 14 7.134370 1 Li s + 6 -4.003903 1 Li s 94 4.011239 6 Li s + 10 -3.009543 1 Li s 98 2.988285 6 Li s + 7 -1.847310 1 Li px 9 -1.825547 1 Li pz + 95 -1.771298 6 Li px 97 -1.733959 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.254388D+00 + MO Center= 1.3D-02, 4.5D-01, 1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.055763 5 Li s 127 5.055122 7 Li s + 65 2.939061 5 Li s 123 2.939403 7 Li s + 43 -2.682377 3 H s 98 -2.658898 6 Li s + 150 -2.635891 8 H s 10 -2.535820 1 Li s + 32 2.448115 2 H s 52 2.448593 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290366D+00 + MO Center= -1.2D-02, -1.6D-01, -1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.318204 2 H s 53 2.318085 4 H s + 14 1.828547 1 Li s 10 -1.761505 1 Li s + 98 -1.696704 6 Li s 73 -1.629272 5 Li s + 131 -1.629874 7 Li s 102 1.434931 6 Li s + 32 -1.281033 2 H s 52 -1.280312 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.304171D+00 + MO Center= 5.0D-02, 8.1D-01, 5.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.615469 8 H pz 77 0.606216 5 Li dxx + 154 0.606134 8 H px 140 -0.602991 7 Li dzz + 82 -0.593066 5 Li dzz 135 0.591909 7 Li dxx + 49 0.530967 3 H pz 47 -0.523545 3 H px + 106 0.253625 6 Li dxx 111 -0.252990 6 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.310125D+00 + MO Center= -3.1D-02, 2.4D-01, -3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.539889 5 Li s 123 -1.540254 7 Li s + 79 -0.901659 5 Li dxz 137 0.893293 7 Li dxz + 69 -0.841322 5 Li s 127 0.839289 7 Li s + 33 -0.810548 2 H s 53 0.809996 4 H s + 32 0.692443 2 H s 52 -0.693171 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.324495D+00 + MO Center= 2.8D-03, -4.8D-01, -2.8D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.948490 1 Li s 102 -3.936592 6 Li s + 94 1.395336 6 Li s 6 -1.317793 1 Li s + 96 1.086606 6 Li py 8 -1.019989 1 Li py + 7 -0.679738 1 Li px 9 -0.674679 1 Li pz + 95 -0.657390 6 Li px 97 -0.641291 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.357101D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.239565 1 Li s 94 -6.226734 6 Li s + 115 2.313459 6 Li dyy 27 -2.269266 1 Li dyy + 98 -1.698296 6 Li s 10 1.671871 1 Li s + 114 -1.539595 6 Li dxz 26 1.488608 1 Li dxz + 29 -1.405187 1 Li dzz 24 -1.377926 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.394664D+00 + MO Center= 8.4D-05, -6.1D-01, -4.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.597936 6 Li dxx 111 -0.596076 6 Li dzz + 18 0.592822 1 Li dxx 23 -0.594380 1 Li dzz + 78 0.502664 5 Li dxy 37 -0.497768 2 H px + 136 -0.492977 7 Li dxy 139 -0.494968 7 Li dyz + 57 0.489212 4 H px 59 0.490064 4 H pz + + Vector 128 Occ=0.000000D+00 E= 1.403911D+00 + MO Center= -5.0D-03, -1.5D-01, -3.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.167246 1 Li s 98 1.150489 6 Li s + 10 1.140691 1 Li s 73 -1.103508 5 Li s + 131 -1.108581 7 Li s 102 1.093176 6 Li s + 32 1.059666 2 H s 52 1.059364 4 H s + 69 -1.009830 5 Li s 127 -1.009219 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.454774D+00 + MO Center= -1.3D-02, -3.8D-01, -1.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.385415 5 Li s 131 -4.386828 7 Li s + 65 2.298781 5 Li s 123 -2.304112 7 Li s + 33 -1.479939 2 H s 53 1.480628 4 H s + 86 -1.319437 5 Li dyy 144 1.314660 7 Li dyy + 146 1.246931 7 Li dzz 83 -1.229341 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457585D+00 + MO Center= -1.2D-02, -3.2D-01, -9.8D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.020288 1 Li s 94 3.027674 6 Li s + 65 2.345681 5 Li s 123 2.342761 7 Li s + 69 -1.774959 5 Li s 127 -1.772986 7 Li s + 98 1.497938 6 Li s 10 1.477058 1 Li s + 102 -1.360365 6 Li s 14 -1.352097 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.481178D+00 + MO Center= -2.4D-03, -9.0D-02, -6.7D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.089024 5 Li s 123 -2.080589 7 Li s + 80 -1.041482 5 Li dyy 138 1.031987 7 Li dyy + 83 -0.946786 5 Li dxx 88 -0.939639 5 Li dzz + 146 0.943997 7 Li dzz 141 0.935279 7 Li dxx + 86 -0.885466 5 Li dyy 144 0.880240 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.545967D+00 + MO Center= 3.8D-02, 1.3D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.318716 3 H s 148 -6.324577 8 H s + 47 2.817504 3 H px 154 2.827847 8 H px + 49 2.772211 3 H pz 156 2.784427 8 H pz + 43 -2.172119 3 H s 150 2.128289 8 H s + 149 -1.647440 8 H s 42 1.618148 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.587165D+00 + MO Center= -5.3D-03, 1.4D-01, -4.0D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.345532 5 Li s 123 13.349746 7 Li s + 6 10.618944 1 Li s 94 10.483210 6 Li s + 86 -4.888580 5 Li dyy 144 -4.888787 7 Li dyy + 88 -4.574124 5 Li dzz 83 -4.551275 5 Li dxx + 141 -4.568650 7 Li dxx 146 -4.560760 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.649913D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.511868 5 Li s 123 -16.511286 7 Li s + 86 -6.590408 5 Li dyy 144 6.580432 7 Li dyy + 83 -6.274330 5 Li dxx 146 6.293592 7 Li dzz + 88 -6.252953 5 Li dzz 141 6.242722 7 Li dxx + 61 -3.099373 5 Li s 119 3.099232 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.692452D+00 + MO Center= -2.2D-02, -5.8D-01, -2.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.280601 1 Li s 94 14.087394 6 Li s + 65 -8.895852 5 Li s 123 -8.895210 7 Li s + 27 -5.786465 1 Li dyy 115 -5.781484 6 Li dyy + 24 -5.576343 1 Li dxx 29 -5.580578 1 Li dzz + 112 -5.452016 6 Li dxx 117 -5.448889 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725743D+00 + MO Center= -8.2D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.516325 1 Li s 102 -14.573361 6 Li s + 94 -14.030045 6 Li s 6 13.787202 1 Li s + 112 6.574262 6 Li dxx 117 6.546942 6 Li dzz + 24 -6.499135 1 Li dxx 29 -6.476971 1 Li dzz + 115 6.056957 6 Li dyy 27 -5.910628 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.463973D+00 + MO Center= -2.2D-03, -1.4D-01, 1.0D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.546420 2 H s 52 2.539019 4 H s + 31 -1.847838 2 H s 51 -1.842768 4 H s + 14 -1.608001 1 Li s 73 1.604724 5 Li s + 102 -1.603546 6 Li s 131 1.599639 7 Li s + 33 -1.371425 2 H s 53 -1.368248 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.489683D+00 + MO Center= -1.6D-02, -8.2D-01, -2.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.302404 2 H s 52 -3.307154 4 H s + 31 -2.155329 2 H s 51 2.156593 4 H s + 73 1.843382 5 Li s 131 -1.841410 7 Li s + 30 1.169096 2 H s 50 -1.169666 4 H s + 33 -1.116578 2 H s 53 1.116576 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.518566D+00 + MO Center= 2.4D-02, 8.4D-01, 2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.724073 8 H s 42 1.715144 3 H s + 69 1.672542 5 Li s 127 1.671129 7 Li s + 102 -1.638299 6 Li s 73 1.540839 5 Li s + 131 1.546809 7 Li s 14 -1.526221 1 Li s + 6 -1.241838 1 Li s 148 -1.179384 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.617007D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.071081 3 H s 148 -4.041013 8 H s + 42 -2.665248 3 H s 149 2.607267 8 H s + 14 2.568533 1 Li s 102 -2.517578 6 Li s + 43 1.831372 3 H s 150 -1.790274 8 H s + 94 1.212042 6 Li s 40 -1.137215 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.478064D+00 + MO Center= -1.8D-02, -8.8D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.632772 6 Li s 6 1.620699 1 Li s + 14 -1.621236 1 Li s 94 -1.608856 6 Li s + 98 0.986608 6 Li s 10 -0.974217 1 Li s + 34 -0.659419 2 H px 54 -0.658431 4 H px + 36 -0.648398 2 H pz 56 -0.648158 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.498313D+00 + MO Center= -1.7D-02, -8.9D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667074 2 H px 54 -0.662874 4 H px + 56 -0.656974 4 H pz 36 0.651420 2 H pz + 37 -0.603738 2 H px 57 0.599150 4 H px + 59 0.594622 4 H pz 39 -0.588758 2 H pz + 97 0.584368 6 Li pz 9 -0.574732 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519694D+00 + MO Center= -1.9D-02, -9.1D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.470507 5 Li s 123 -1.471766 7 Li s + 73 -0.996005 5 Li s 131 0.997190 7 Li s + 35 -0.850729 2 H py 55 0.852461 4 H py + 38 0.837688 2 H py 58 -0.839651 4 H py + 67 -0.578468 5 Li py 125 0.577027 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.542414D+00 + MO Center= -1.6D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.411831 5 Li s 123 1.408373 7 Li s + 32 -0.978821 2 H s 52 -0.980023 4 H s + 35 0.901468 2 H py 55 0.904704 4 H py + 38 -0.890697 2 H py 58 -0.894337 4 H py + 10 0.761913 1 Li s 98 0.754889 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.593230D+00 + MO Center= -1.7D-02, -8.5D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.785282 2 H s 52 -1.786025 4 H s + 65 1.405609 5 Li s 123 -1.406046 7 Li s + 56 0.613240 4 H pz 34 -0.601603 2 H px + 36 0.592902 2 H pz 54 -0.585487 4 H px + 59 -0.544867 4 H pz 37 0.534478 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.643279D+00 + MO Center= -6.8D-03, -4.0D-01, -8.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.900953 2 H s 52 1.900275 4 H s + 14 1.803504 1 Li s 102 1.795892 6 Li s + 73 -1.777119 5 Li s 131 -1.777252 7 Li s + 6 -1.498280 1 Li s 94 -1.494535 6 Li s + 69 1.457113 5 Li s 127 1.456964 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.745451D+00 + MO Center= 3.1D-02, 1.3D+00, 3.7D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.438762 5 Li s 127 1.438979 7 Li s + 14 1.157007 1 Li s 43 -1.140982 3 H s + 10 -1.118977 1 Li s 98 -1.119463 6 Li s + 150 -1.102524 8 H s 73 -1.051756 5 Li s + 131 -1.051658 7 Li s 41 -1.034162 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.093903D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.481491 5 Li s 123 -1.480989 7 Li s + 153 -0.627380 8 H pz 46 -0.622101 3 H pz + 151 0.617673 8 H px 44 0.612534 3 H px + 156 0.495761 8 H pz 49 0.492778 3 H pz + 154 -0.488274 8 H px 47 -0.485378 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.148893D+00 + MO Center= 3.0D-02, 1.4D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.533029 3 H s 149 1.516949 8 H s + 32 1.254874 2 H s 52 1.254896 4 H s + 6 1.235096 1 Li s 65 -1.216426 5 Li s + 123 -1.216367 7 Li s 94 1.186989 6 Li s + 69 1.085005 5 Li s 127 1.085082 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.217933D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.827666 6 Li s 14 3.751751 1 Li s + 152 -0.919827 8 H py 45 0.914183 3 H py + 42 0.902489 3 H s 149 -0.895144 8 H s + 48 -0.841195 3 H py 155 0.825141 8 H py + 96 0.615176 6 Li py 8 -0.545052 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.219617D+00 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673020 3 H pz 153 0.667740 8 H pz + 44 0.662901 3 H px 151 -0.657554 8 H px + 49 0.625107 3 H pz 156 -0.619198 8 H pz + 47 -0.614761 3 H px 154 0.610861 8 H px + 124 0.143900 7 Li px 68 -0.142165 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.311932D+00 + MO Center= -3.9D-03, 1.4D-02, -2.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.146487 5 Li s 123 2.148609 7 Li s + 6 -1.509070 1 Li s 94 -1.515715 6 Li s + 60 -0.801812 5 Li s 118 -0.802594 7 Li s + 1 0.764101 1 Li s 89 0.756016 6 Li s + 2 -0.716258 1 Li s 90 -0.706885 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.343536D+00 + MO Center= -1.4D-02, -1.1D+00, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.434641 6 Li s 6 3.414023 1 Li s + 14 -2.720530 1 Li s 102 2.725441 6 Li s + 89 1.147027 6 Li s 1 -1.140204 1 Li s + 98 1.044381 6 Li s 90 -1.035198 6 Li s + 2 1.029741 1 Li s 10 -1.032177 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.358878D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.880347 5 Li s 123 -2.879252 7 Li s + 60 -1.106609 5 Li s 118 1.106363 7 Li s + 61 0.962696 5 Li s 119 -0.962520 7 Li s + 80 -0.692678 5 Li dyy 138 0.692714 7 Li dyy + 82 -0.676561 5 Li dzz 77 -0.673064 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.406005D+00 + MO Center= -6.8D-03, -3.2D-01, -8.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.508572 1 Li s 94 2.488367 6 Li s + 65 2.134919 5 Li s 123 2.133828 7 Li s + 1 -0.849283 1 Li s 89 -0.848044 6 Li s + 60 -0.750562 5 Li s 118 -0.750178 7 Li s + 24 -0.707682 1 Li dxx 29 -0.707412 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.693352D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.905797 3 H s 148 -1.908143 8 H s + 42 1.198312 3 H s 149 -1.201589 8 H s + 47 1.103142 3 H px 154 1.105628 8 H px + 49 1.085574 3 H pz 156 1.088589 8 H pz + 102 1.039366 6 Li s 14 -1.013490 1 Li s alpha - beta orbital overlaps @@ -43771,82 +71738,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.991 0.991 0.999 0.999 0.999 0.999 1.000 0.959 0.697 0.991 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 1.000 0.960 0.712 0.991 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 20 19 - overlap 0.747 0.929 0.985 0.928 0.945 0.982 0.926 0.983 0.757 0.961 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.763 0.930 0.985 0.929 0.945 0.983 0.927 0.982 0.728 0.967 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 23 22 25 27 26 34 28 29 - overlap 0.735 0.756 0.955 0.989 0.900 0.788 0.937 0.797 0.975 0.945 + overlap 0.741 0.725 0.955 0.988 0.898 0.807 0.939 0.811 0.975 0.945 alpha 31 32 33 34 35 36 37 38 39 40 beta 30 31 32 35 39 33 37 36 38 40 - overlap 0.912 0.897 0.897 0.900 0.896 0.990 0.923 0.710 0.710 0.866 + overlap 0.912 0.897 0.895 0.900 0.895 0.977 0.920 0.708 0.703 0.875 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.922 0.987 0.982 0.898 0.938 0.893 0.988 0.886 0.837 0.981 + overlap 0.933 0.987 0.982 0.897 0.938 0.893 0.989 0.888 0.846 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.965 0.701 0.950 0.943 0.837 0.973 0.989 0.989 0.974 0.982 + overlap 0.966 0.703 0.958 0.953 0.833 0.972 0.989 0.989 0.975 0.982 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.992 0.991 0.990 0.997 0.991 0.874 0.990 0.874 + overlap 0.996 0.995 0.992 0.993 0.993 0.997 0.990 0.857 0.991 0.857 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 77 76 78 80 79 - overlap 0.901 0.899 0.890 0.733 0.818 0.986 0.986 0.983 0.982 0.995 + beta 72 71 73 74 75 77 76 78 80 79 + overlap 0.986 0.983 0.967 0.848 0.868 0.987 0.981 0.979 0.986 0.997 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 83 82 84 85 87 86 89 88 90 - overlap 0.991 0.970 0.984 0.989 0.932 0.994 0.995 0.943 0.994 0.978 + overlap 0.992 0.974 0.988 0.989 0.931 0.995 0.996 0.940 0.994 0.981 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.988 0.996 0.868 0.994 0.987 0.807 0.984 0.928 0.998 0.994 + overlap 0.989 0.996 0.879 0.995 0.988 0.807 0.974 0.926 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 110 109 - overlap 0.994 0.984 0.962 0.996 0.997 0.961 0.983 0.996 0.995 0.994 + overlap 0.995 0.985 0.959 0.998 0.999 0.959 0.984 0.996 0.995 0.994 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.993 0.995 0.989 0.999 0.989 0.993 0.990 0.986 0.979 0.994 + beta 111 112 113 114 117 115 116 118 119 121 + overlap 0.992 0.994 0.990 0.999 0.983 0.988 0.991 0.998 0.991 0.994 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 132 129 - overlap 0.992 0.993 0.993 0.996 0.997 0.998 0.999 0.998 0.970 0.972 + beta 120 122 123 124 125 126 127 128 132 129 + overlap 0.996 0.996 0.994 0.995 0.997 0.997 0.999 0.998 0.970 0.983 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 131 133 134 135 136 140 139 137 138 - overlap 0.977 0.978 0.999 1.000 1.000 0.994 0.986 0.790 0.796 1.000 + overlap 0.984 0.983 0.999 1.000 1.000 0.994 0.986 0.739 0.744 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.863 1.000 1.000 0.999 0.901 0.973 0.697 0.955 0.838 1.000 + overlap 0.855 1.000 1.000 0.999 0.907 0.974 0.699 0.954 0.837 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.987 0.975 0.988 0.983 0.998 0.995 + overlap 0.988 0.973 0.989 0.982 0.998 0.995 -------------------------- Expectation value of S2: @@ -43856,13 +71823,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00539408 y = -0.24444352 z = -0.00607030 + x = -0.00467534 y = -0.24261549 z = -0.00563852 moments of inertia (a.u.) ------------------ - 266.383712471033 -1.305422649909 44.535038114862 - -1.305422649909 267.512608404643 -1.068414308063 - 44.535038114862 -1.068414308063 264.900796557907 + 267.160241376986 -1.233528723271 45.867154711066 + -1.233528723271 268.573546759844 -0.972417585311 + 45.867154711066 -0.972417585311 265.668161050682 Multipole analysis of the density --------------------------------- @@ -43871,20 +71838,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.006299 -0.007473 0.027728 -0.026554 - 1 0 1 0 -0.023990 -0.001181 1.696970 -1.719779 - 1 0 0 1 -0.004418 -0.009975 0.034045 -0.028488 + 1 1 0 0 -0.002530 -0.008826 0.025171 -0.018875 + 1 0 1 0 -0.012694 -0.002678 1.690232 -1.700249 + 1 0 0 1 -0.002668 -0.010520 0.031728 -0.023875 - 2 2 0 0 -4.752202 -36.919934 -28.635571 60.803303 - 2 1 1 0 0.104018 -0.340718 -0.457900 0.902636 - 2 1 0 1 -2.664538 8.362555 11.272718 -22.299811 - 2 0 2 0 -4.648709 -41.436189 -34.669853 71.457334 - 2 0 1 1 0.090178 -0.319025 -0.426182 0.835386 - 2 0 0 2 -4.660979 -37.200229 -29.002844 61.542094 + 2 2 0 0 -4.695665 -37.014112 -28.684504 61.002952 + 2 1 1 0 0.094263 -0.326626 -0.440931 0.861820 + 2 1 0 1 -2.861448 8.540648 11.445268 -22.847364 + 2 0 2 0 -4.622081 -41.434261 -34.665340 71.477519 + 2 0 1 1 0.079737 -0.299186 -0.404122 0.783045 + 2 0 0 2 -4.603363 -37.294732 -29.056934 61.748303 Line search: - step= 1.00 grad=-1.4D-05 hess= 6.6D-06 energy= -31.959012 mode=accept - new step= 1.00 predicted energy= -31.959012 + step= 1.00 grad=-1.9D-05 hess= 7.5D-06 energy= -31.958970 mode=downhill + new step= 1.27 predicted energy= -31.958971 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 10 @@ -43898,14 +71873,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96636775 -1.19028095 -0.95695100 - 2 h 1.0000 -0.95369038 -0.89273854 0.92883630 - 3 h 1.0000 -0.25671340 1.66501377 -0.24420928 - 4 h 1.0000 0.91868308 -0.88297983 -0.97277942 - 5 li 3.0000 1.28738545 0.82466912 -1.27816311 - 6 li 3.0000 0.92119281 -1.25618378 0.90047529 - 7 li 3.0000 -1.26160971 0.81166556 1.31262139 - 8 h 1.0000 0.33586640 1.63102674 0.33912931 + 1 li 3.0000 -0.96188088 -1.18852060 -0.95252425 + 2 h 1.0000 -0.95009971 -0.89235960 0.92634622 + 3 h 1.0000 -0.25778791 1.65982338 -0.24528660 + 4 h 1.0000 0.91534195 -0.88255570 -0.96915773 + 5 li 3.0000 1.29524152 0.82851747 -1.28478674 + 6 li 3.0000 0.91734114 -1.25829235 0.89653229 + 7 li 3.0000 -1.26803059 0.81538359 1.32003341 + 8 h 1.0000 0.33462097 1.62819590 0.33780287 Atomic Mass ----------- @@ -43914,13 +71889,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.0556235287 + Effective nuclear repulsion energy (a.u.) 22.0450482970 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0265542264 -1.7197791381 -0.0284883749 + -0.0187292811 -1.6924984012 -0.0236803721 NWChem DFT Module @@ -43929,64 +71904,6 @@ task dft frequencies numerical - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - li 6-311++G(2d,2p) 11 29 5s4p2d - h 6-311++G(2d,2p) 6 10 4s2p - - - - The DFT is already converged - - Total DFT energy = -31.959012149706 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 1.00 - wavefunction = open shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.826170 -2.249305 -1.808375 -0.000098 0.000064 -0.000076 - 2 h -1.802213 -1.687031 1.755246 -0.000048 0.000169 0.000054 - 3 h -0.485118 3.146420 -0.461489 0.000016 0.000016 0.000001 - 4 h 1.736059 -1.668590 -1.838287 0.000092 0.000199 -0.000060 - 5 li 2.432806 1.558399 -2.415378 0.000141 -0.000288 -0.000163 - 6 li 1.740802 -2.373843 1.701652 0.000059 0.000122 0.000070 - 7 li -2.384097 1.533826 2.480495 -0.000164 -0.000264 0.000165 - 8 h 0.634695 3.082194 0.640861 0.000003 -0.000017 0.000009 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 6.34 | - ---------------------------------------- - | WALL | 0.01 | 6.74 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -31.95901215 -7.6D-06 0.00029 0.00013 0.00460 0.00879 562.0 - ok ok - - - NWChem DFT Module - ----------------- - - - - Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -44012,9 +71929,9 @@ task dft frequencies numerical This is a Direct SCF calculation. AO basis - number of functions: 156 number of shells: 68 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -44023,15 +71940,15 @@ task dft frequencies numerical Grid Information ---------------- - Grid used for XC integration: medium + Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - li 1.45 49 24.0 434 - h 0.35 45 17.0 434 + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 Grid pruning is: on - Number of quadrature shells: 376 + Number of quadrature shells: 520 Spatial weights used: Erf1 Convergence Information @@ -44039,7 +71956,7 @@ task dft frequencies numerical Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -44051,1951 +71968,3181 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + 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-08 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : - Time after variat. SCF: 549.6 - Time prior to 1st pass: 549.6 + Time after variat. SCF: 106.4 + Time prior to 1st pass: 106.4 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 253312716 + Max. records in memory = 5 Max. recs in file = 31664089 - Grid integrated density: 15.000046831089 - Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12881700 + Heap Space remaining (MW): 6.73 6725408 Stack Space remaining (MW): 13.11 13105636 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9590131007 -5.40D+01 1.11D-05 8.49D-08 554.1 - 4.86D-06 7.03D-08 - Grid integrated density: 15.000046831406 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -31.9590131633 -6.25D-08 3.13D-06 4.92D-09 558.5 - 7.13D-07 2.94D-09 + d= 0,ls=0.0,diis 1 -31.9589707329 -5.40D+01 1.02D-05 1.53D-07 106.9 + 3.70D-06 1.27D-07 + d= 0,ls=0.0,diis 2 -31.9589708659 -1.33D-07 4.31D-06 1.90D-08 107.5 + 7.06D-07 8.77D-09 + d= 0,ls=0.0,diis 3 -31.9589708778 -1.19D-08 2.46D-06 2.49D-09 108.0 + 3.63D-07 1.02D-09 + d= 0,ls=0.0,diis 4 -31.9589708806 -2.83D-09 1.28D-06 6.20D-10 108.6 + 1.40D-07 1.94D-10 + d= 0,ls=0.0,diis 5 -31.9589708812 -6.27D-10 4.59D-07 4.76D-11 109.1 + 3.76D-08 1.82D-11 - Total DFT energy = -31.959013163251 - One electron energy = -82.927170783457 - Coulomb energy = 37.341653363305 - Exchange-Corr. energy = -8.432842128299 - Nuclear repulsion energy = 22.059346385200 + Total DFT energy = -31.958970881213 + One electron energy = -82.902937988472 + Coulomb energy = 37.331544809390 + Exchange-Corr. energy = -8.432625999125 + Nuclear repulsion energy = 22.045048296994 - Numeric. integr. density = 15.000046831406 + Numeric. integr. density = 15.000000017949 - Total iterative time = 8.9s + Total iterative time = 2.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 1 Occ=1.000000D+00 E=-2.284858D+00 - MO Center= -9.1D-01, 8.1D-01, 9.5D-01, r^2= 1.7D+00 + Vector 1 Occ=1.000000D+00 E=-2.285476D+00 + MO Center= -1.2D-01, 8.2D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.575332 7 Li s 119 0.372015 7 Li s - 60 0.231358 5 Li s 61 0.150231 5 Li s + 118 0.461104 7 Li s 60 0.414592 5 Li s + 119 0.298488 7 Li s 61 0.268492 5 Li s + 123 0.055735 7 Li s 65 0.049156 5 Li s + 144 -0.038331 7 Li dyy 146 -0.037223 7 Li dzz + 141 -0.036975 7 Li dxx 86 -0.033912 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.284779D+00 - MO Center= 9.3D-01, 8.2D-01, -9.2D-01, r^2= 1.7D+00 + Vector 2 Occ=1.000000D+00 E=-2.285425D+00 + MO Center= 1.5D-01, 8.2D-01, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.575456 5 Li s 61 0.371485 5 Li s - 118 -0.231668 7 Li s + 60 0.461314 5 Li s 118 -0.414826 7 Li s + 61 0.297576 5 Li s 119 -0.267476 7 Li s + 65 0.064687 5 Li s 123 -0.059130 7 Li s + 86 -0.044108 5 Li dyy 144 0.040148 7 Li dyy + 83 -0.039715 5 Li dxx 88 -0.039389 5 Li dzz - Vector 3 Occ=1.000000D+00 E=-2.270183D+00 - MO Center= -4.0D-01, -1.2D+00, -4.0D-01, r^2= 1.6D+00 + Vector 3 Occ=1.000000D+00 E=-2.269180D+00 + MO Center= -1.3D-01, -1.2D+00, -1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.519605 1 Li s 89 0.338137 6 Li s - 2 0.335659 1 Li s 90 0.219624 6 Li s + 1 0.463843 1 Li s 89 0.411214 6 Li s + 2 0.300047 1 Li s 90 0.266394 6 Li s + 6 0.067354 1 Li s 94 0.063036 6 Li s + 24 -0.040137 1 Li dxx 29 -0.040150 1 Li dzz + 27 -0.039653 1 Li dyy 115 -0.035418 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.269571D+00 - MO Center= 3.6D-01, -1.2D+00, 3.5D-01, r^2= 1.6D+00 + Vector 4 Occ=1.000000D+00 E=-2.268591D+00 + MO Center= 9.0D-02, -1.2D+00, 8.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.520259 6 Li s 1 -0.339145 1 Li s - 90 0.333322 6 Li s 2 -0.216112 1 Li s - 102 0.202083 6 Li s 14 -0.199715 1 Li s + 89 0.464650 6 Li s 1 -0.412124 1 Li s + 90 0.297232 6 Li s 2 -0.263254 1 Li s + 14 -0.206818 1 Li s 102 0.207366 6 Li s + 98 0.069388 6 Li s 10 -0.065807 1 Li s + 112 -0.047860 6 Li dxx 117 -0.047527 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.709021D-01 - MO Center= 3.8D-02, 1.6D+00, 4.5D-02, r^2= 9.5D-01 + Vector 5 Occ=1.000000D+00 E=-6.701802D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.229736 3 H s 148 0.229320 8 H s - 40 0.195599 3 H s 147 0.195539 8 H s - 42 0.167329 3 H s 149 0.167128 8 H s + 41 0.229426 3 H s 148 0.229121 8 H s + 40 0.195543 3 H s 147 0.195477 8 H s + 42 0.167880 3 H s 149 0.167724 8 H s + 69 0.147366 5 Li s 127 0.147367 7 Li s + 43 -0.104084 3 H s 65 0.101850 5 Li s - Vector 6 Occ=1.000000D+00 E=-4.695003D-01 - MO Center= -1.6D-02, -7.8D-01, -1.9D-02, r^2= 2.9D+00 + Vector 6 Occ=1.000000D+00 E=-4.692861D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.227553 2 H s 52 0.227422 4 H s - 6 0.203168 1 Li s 94 0.201493 6 Li s - 31 0.180723 2 H s 51 0.180594 4 H s + 32 0.228166 2 H s 52 0.228244 4 H s + 6 0.203073 1 Li s 94 0.201798 6 Li s + 31 0.180810 2 H s 51 0.180871 4 H s + 30 0.144496 2 H s 50 0.144547 4 H s + 65 0.121677 5 Li s 123 0.121631 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.199264D-01 - MO Center= -1.6D-02, -8.4D-01, -2.1D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.197386D-01 + MO Center= -1.7D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.240982 2 H s 52 -0.241138 4 H s - 31 0.204441 2 H s 51 -0.204550 4 H s - 65 -0.161881 5 Li s 123 0.161791 7 Li s - 30 0.159768 2 H s 50 -0.159852 4 H s + 32 0.240610 2 H s 52 -0.240532 4 H s + 31 0.204393 2 H s 51 -0.204335 4 H s + 65 -0.162544 5 Li s 123 0.162574 7 Li s + 30 0.159842 2 H s 50 -0.159801 4 H s + 63 0.061372 5 Li py 121 -0.061271 7 Li py - Vector 8 Occ=1.000000D+00 E=-2.792080D-01 - MO Center= 1.8D-02, 8.5D-01, 2.2D-02, r^2= 5.7D+00 + Vector 8 Occ=1.000000D+00 E=-2.784730D-01 + MO Center= 1.7D-02, 8.5D-01, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.437445 3 H s 149 -0.438393 8 H s - 150 -0.437547 8 H s 43 0.431622 3 H s - 98 -0.282041 6 Li s 10 0.274836 1 Li s - 94 -0.254422 6 Li s 6 0.251583 1 Li s + 150 -0.440387 8 H s 42 0.438077 3 H s + 149 -0.438843 8 H s 43 0.436028 3 H s + 98 -0.282989 6 Li s 10 0.277944 1 Li s + 94 -0.253713 6 Li s 6 0.251776 1 Li s + 41 0.119800 3 H s 148 -0.120024 8 H s - Vector 9 Occ=0.000000D+00 E=-1.504121D-01 - MO Center= 9.6D-03, 4.4D-01, 1.5D-02, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E=-1.503536D-01 + MO Center= 1.2D-02, 4.6D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.469883 6 Li s 98 0.462650 6 Li s - 10 0.436710 1 Li s 14 0.420560 1 Li s - 33 -0.418453 2 H s 53 -0.417929 4 H s - 73 -0.413521 5 Li s 131 -0.412874 7 Li s - 69 0.360616 5 Li s 127 0.361909 7 Li s + 102 0.475798 6 Li s 98 0.463438 6 Li s + 10 0.442370 1 Li s 14 0.440165 1 Li s + 73 -0.425539 5 Li s 131 -0.425648 7 Li s + 33 -0.417417 2 H s 53 -0.417512 4 H s + 69 0.356371 5 Li s 127 0.356218 7 Li s - Vector 10 Occ=0.000000D+00 E=-1.330397D-01 - MO Center= 2.5D-02, 1.6D+00, 3.2D-02, r^2= 1.1D+01 + Vector 10 Occ=0.000000D+00 E=-1.332607D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 1.091198 5 Li s 127 -1.091370 7 Li s - 65 0.421132 5 Li s 123 -0.421595 7 Li s - 73 0.309353 5 Li s 131 -0.310404 7 Li s - 33 0.306796 2 H s 53 -0.307232 4 H s - 67 0.157061 5 Li py 125 -0.157096 7 Li py + 69 1.076367 5 Li s 127 -1.076615 7 Li s + 65 0.420571 5 Li s 123 -0.420727 7 Li s + 73 0.310472 5 Li s 131 -0.310444 7 Li s + 33 0.305695 2 H s 53 -0.305508 4 H s + 67 0.156435 5 Li py 125 -0.156591 7 Li py - Vector 11 Occ=0.000000D+00 E=-1.271360D-01 - MO Center= -3.7D-02, -2.2D+00, -4.8D-02, r^2= 7.2D+00 + Vector 11 Occ=0.000000D+00 E=-1.269226D-01 + MO Center= -3.5D-02, -2.2D+00, -4.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.483633 5 Li s 127 0.481825 7 Li s - 10 -0.288738 1 Li s 98 -0.284114 6 Li s - 65 0.272424 5 Li s 123 0.271840 7 Li s - 33 -0.267522 2 H s 53 -0.267914 4 H s - 43 -0.206456 3 H s 8 0.191865 1 Li py + 69 0.477526 5 Li s 127 0.476888 7 Li s + 10 -0.284938 1 Li s 98 -0.282735 6 Li s + 65 0.272887 5 Li s 123 0.272662 7 Li s + 33 -0.265178 2 H s 53 -0.265419 4 H s + 43 -0.204779 3 H s 8 0.190704 1 Li py - Vector 12 Occ=0.000000D+00 E=-1.205961D-01 - MO Center= -8.7D-02, -9.9D-01, -9.0D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-1.201410D-01 + MO Center= -7.3D-02, -1.0D+00, -7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.151140 3 H s 150 -1.154563 8 H s - 10 -0.851726 1 Li s 98 0.794762 6 Li s - 149 -0.433875 8 H s 42 0.431463 3 H s - 6 -0.362597 1 Li s 94 0.346557 6 Li s - 14 -0.274750 1 Li s 102 0.240941 6 Li s + 43 1.162607 3 H s 150 -1.166013 8 H s + 10 -0.854735 1 Li s 98 0.809454 6 Li s + 149 -0.433512 8 H s 42 0.431001 3 H s + 6 -0.357405 1 Li s 94 0.345259 6 Li s + 14 -0.279624 1 Li s 102 0.255163 6 Li s - Vector 13 Occ=0.000000D+00 E=-1.183820D-01 - MO Center= 4.9D-03, 1.8D-01, 5.7D-03, r^2= 1.1D+01 + Vector 13 Occ=0.000000D+00 E=-1.183236D-01 + MO Center= 5.0D-03, 1.9D-01, 7.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -0.242173 7 Li px 66 0.240023 5 Li px - 68 0.238063 5 Li pz 126 -0.236057 7 Li pz - 70 0.178095 5 Li px 128 -0.178936 7 Li px - 72 0.176011 5 Li pz 130 -0.175372 7 Li pz + 124 -0.241739 7 Li px 66 0.240052 5 Li px + 68 0.237957 5 Li pz 126 -0.236150 7 Li pz + 70 0.178730 5 Li px 128 -0.179619 7 Li px + 72 0.176796 5 Li pz 130 -0.175799 7 Li pz + 9 0.147625 1 Li pz 97 -0.148117 6 Li pz - Vector 14 Occ=0.000000D+00 E=-1.114731D-01 - MO Center= 7.1D-02, 7.2D-01, 7.3D-02, r^2= 1.2D+01 + Vector 14 Occ=0.000000D+00 E=-1.112578D-01 + MO Center= 5.7D-02, 7.1D-01, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.874289 6 Li s 10 0.841340 1 Li s - 73 -0.693862 5 Li s 131 -0.692626 7 Li s - 14 0.659540 1 Li s 102 0.644966 6 Li s - 69 -0.493077 5 Li s 127 -0.491976 7 Li s - 33 -0.472440 2 H s 53 -0.471838 4 H s + 98 0.882492 6 Li s 10 0.859547 1 Li s + 73 -0.713368 5 Li s 131 -0.713353 7 Li s + 14 0.678376 1 Li s 102 0.668282 6 Li s + 69 -0.498010 5 Li s 127 -0.498217 7 Li s + 33 -0.481345 2 H s 53 -0.481494 4 H s - Vector 15 Occ=0.000000D+00 E=-7.500246D-02 - MO Center= 3.1D-02, 1.6D+00, 5.1D-02, r^2= 2.0D+01 + Vector 15 Occ=0.000000D+00 E=-7.519836D-02 + MO Center= 3.7D-02, 1.6D+00, 4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.557939 2 H s 53 0.559067 4 H s - 98 -0.520128 6 Li s 10 -0.495306 1 Li s - 73 -0.436827 5 Li s 131 -0.433664 7 Li s - 14 0.389684 1 Li s 102 0.307381 6 Li s - 65 0.280154 5 Li s 123 0.279091 7 Li s + 33 0.556022 2 H s 53 0.555933 4 H s + 98 -0.522071 6 Li s 10 -0.505435 1 Li s + 73 -0.446562 5 Li s 131 -0.447355 7 Li s + 14 0.392297 1 Li s 102 0.327969 6 Li s + 65 0.278332 5 Li s 123 0.278554 7 Li s - Vector 16 Occ=0.000000D+00 E=-6.954606D-02 - MO Center= -7.7D-03, -7.5D-01, -2.3D-02, r^2= 2.4D+01 + Vector 16 Occ=0.000000D+00 E=-6.985596D-02 + MO Center= -1.4D-02, -7.1D-01, -1.5D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.920251 5 Li s 131 -0.923185 7 Li s - 33 0.341639 2 H s 53 -0.339513 4 H s - 69 -0.307527 5 Li s 127 0.308152 7 Li s - 65 -0.300361 5 Li s 75 -0.300386 5 Li py - 123 0.301671 7 Li s 133 0.299897 7 Li py + 73 0.985565 5 Li s 131 -0.985136 7 Li s + 33 0.336785 2 H s 53 -0.337314 4 H s + 69 -0.305847 5 Li s 75 -0.304854 5 Li py + 127 0.305810 7 Li s 133 0.304420 7 Li py + 65 -0.298262 5 Li s 123 0.298095 7 Li s - Vector 17 Occ=0.000000D+00 E=-6.011533D-02 - MO Center= 2.0D-02, 1.7D+00, 3.0D-02, r^2= 3.6D+01 + Vector 17 Occ=0.000000D+00 E=-6.002984D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.571308 1 Li s 98 -1.577478 6 Li s - 14 0.818226 1 Li s 102 -0.811046 6 Li s - 150 0.561632 8 H s 43 -0.540914 3 H s - 99 0.351000 6 Li px 101 0.345181 6 Li pz - 11 0.342755 1 Li px 13 0.337099 1 Li pz + 10 1.593335 1 Li s 98 -1.598895 6 Li s + 14 0.567458 1 Li s 102 -0.567106 6 Li s + 150 0.534159 8 H s 43 -0.517668 3 H s + 99 0.350396 6 Li px 11 0.343836 1 Li px + 101 0.344837 6 Li pz 13 0.338046 1 Li pz - Vector 18 Occ=0.000000D+00 E=-5.065990D-02 - MO Center= 4.8D-03, -4.9D-01, 5.7D-03, r^2= 6.4D+01 + Vector 18 Occ=0.000000D+00 E=-5.049529D-02 + MO Center= 2.0D-03, -4.4D-01, -1.1D-03, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.916131 5 Li s 131 1.911758 7 Li s - 102 -1.121084 6 Li s 14 -0.960041 1 Li s - 104 -0.522203 6 Li py 16 -0.467187 1 Li py - 15 -0.463953 1 Li px 103 0.465876 6 Li px - 17 -0.458765 1 Li pz 105 0.456384 6 Li pz + 73 1.971410 5 Li s 131 1.972516 7 Li s + 102 -1.145031 6 Li s 14 -1.048029 1 Li s + 104 -0.516315 6 Li py 15 -0.467123 1 Li px + 16 -0.466364 1 Li py 17 -0.462220 1 Li pz + 103 0.461231 6 Li px 105 0.451296 6 Li pz - Vector 19 Occ=0.000000D+00 E=-4.468192D-02 - MO Center= -5.3D-02, 3.4D-01, 3.5D-02, r^2= 4.9D+01 + Vector 19 Occ=0.000000D+00 E=-4.460830D-02 + MO Center= -1.8D-03, 1.2D-01, -1.1D-02, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.944884 7 Li pz 132 0.938239 7 Li px - 76 -0.927139 5 Li pz 74 0.910011 5 Li px - 131 0.889886 7 Li s 73 -0.724234 5 Li s - 127 0.656942 7 Li s 69 -0.642859 5 Li s - 17 0.624994 1 Li pz 15 -0.617521 1 Li px + 76 -0.864986 5 Li pz 134 -0.860284 7 Li pz + 74 0.851428 5 Li px 132 0.850419 7 Li px + 17 0.668661 1 Li pz 15 -0.652086 1 Li px + 69 -0.652629 5 Li s 105 0.654277 6 Li pz + 127 0.650696 7 Li s 103 -0.640805 6 Li px - Vector 20 Occ=0.000000D+00 E=-4.451442D-02 - MO Center= -2.0D-01, -3.8D+00, -3.0D-01, r^2= 5.3D+01 + Vector 20 Occ=0.000000D+00 E=-4.427576D-02 + MO Center= -1.9D-01, -3.8D+00, -2.0D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.886968 1 Li s 73 -7.301541 5 Li s - 131 -7.266996 7 Li s 102 6.686772 6 Li s - 16 2.144922 1 Li py 104 1.872827 6 Li py - 74 1.036771 5 Li px 134 1.034727 7 Li pz - 75 1.013215 5 Li py 133 1.000189 7 Li py + 14 7.886331 1 Li s 73 -7.472669 5 Li s + 131 -7.482391 7 Li s 102 7.064384 6 Li s + 16 2.127470 1 Li py 104 1.959665 6 Li py + 134 1.059507 7 Li pz 75 1.048044 5 Li py + 74 1.035387 5 Li px 133 1.039402 7 Li py - Vector 21 Occ=0.000000D+00 E=-4.368435D-02 - MO Center= 7.1D-02, -3.2D+00, 5.3D-02, r^2= 3.8D+01 + Vector 21 Occ=0.000000D+00 E=-4.331342D-02 + MO Center= 2.5D-02, -3.3D+00, 6.4D-03, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -9.864574 6 Li s 14 9.030597 1 Li s - 104 -2.373792 6 Li py 43 -2.326503 3 H s - 150 2.313526 8 H s 16 2.034240 1 Li py - 10 1.430659 1 Li s 98 -1.423961 6 Li s - 15 1.182824 1 Li px 17 1.178145 1 Li pz + 102 -9.824320 6 Li s 14 9.246594 1 Li s + 43 -2.349339 3 H s 150 2.342839 8 H s + 104 -2.330768 6 Li py 16 2.066352 1 Li py + 10 1.453875 1 Li s 98 -1.452405 6 Li s + 15 1.209678 1 Li px 17 1.203550 1 Li pz - Vector 22 Occ=0.000000D+00 E=-4.229289D-02 - MO Center= 1.7D-02, 1.5D+00, 2.4D-02, r^2= 6.0D+01 + Vector 22 Occ=0.000000D+00 E=-4.229211D-02 + MO Center= 2.9D-02, 1.7D+00, 3.5D-02, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.485304 5 Li s 131 -11.473734 7 Li s - 75 -2.504259 5 Li py 133 2.487617 7 Li py - 17 1.519560 1 Li pz 15 -1.504783 1 Li px - 105 1.505485 6 Li pz 103 -1.488580 6 Li px - 134 1.433567 7 Li pz 74 -1.404784 5 Li px + 73 11.299375 5 Li s 131 -11.291237 7 Li s + 75 -2.457394 5 Li py 133 2.441839 7 Li py + 17 1.472058 1 Li pz 105 1.464857 6 Li pz + 15 -1.454081 1 Li px 134 1.459971 7 Li pz + 103 -1.444947 6 Li px 74 -1.429337 5 Li px - Vector 23 Occ=0.000000D+00 E=-4.005063D-02 - MO Center= 1.8D-02, 2.0D+00, 2.2D-02, r^2= 6.6D+01 + Vector 23 Occ=0.000000D+00 E=-3.981663D-02 + MO Center= 2.6D-02, 2.0D+00, 3.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 6.410817 1 Li s 73 -6.409106 5 Li s - 131 -6.398756 7 Li s 102 6.330355 6 Li s - 75 1.862211 5 Li py 133 1.849319 7 Li py - 134 1.226177 7 Li pz 74 1.205818 5 Li px - 76 -1.164342 5 Li pz 132 -1.156678 7 Li px + 14 6.438240 1 Li s 73 -6.435597 5 Li s + 131 -6.440311 7 Li s 102 6.377112 6 Li s + 75 1.876123 5 Li py 133 1.865312 7 Li py + 134 1.233230 7 Li pz 74 1.205130 5 Li px + 76 -1.157719 5 Li pz 132 -1.148846 7 Li px - Vector 24 Occ=0.000000D+00 E=-3.898377D-02 - MO Center= 8.4D-03, 2.8D-01, 9.4D-03, r^2= 6.8D+01 + Vector 24 Occ=0.000000D+00 E=-3.877869D-02 + MO Center= 3.6D-03, 2.6D-01, 5.3D-03, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -0.895939 7 Li px 74 0.889990 5 Li px - 76 0.884883 5 Li pz 134 -0.879202 7 Li pz - 105 -0.532077 6 Li pz 103 0.529158 6 Li px - 17 0.517436 1 Li pz 15 -0.511693 1 Li px + 132 -0.882030 7 Li px 74 0.872941 5 Li px + 76 0.868250 5 Li pz 134 -0.859151 7 Li pz + 105 -0.546781 6 Li pz 17 0.537132 1 Li pz + 103 0.537670 6 Li px 15 -0.529908 1 Li px + 66 -0.109367 5 Li px 124 0.108930 7 Li px - Vector 25 Occ=0.000000D+00 E=-3.786427D-02 - MO Center= 1.2D-02, -7.1D-01, 1.0D-02, r^2= 4.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.779248D-02 + MO Center= 5.2D-04, -6.9D-01, -2.4D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.626792 6 Li pz 17 -2.570263 1 Li pz - 103 -2.576923 6 Li px 15 2.532968 1 Li px - 132 -1.823117 7 Li px 74 1.805168 5 Li px - 76 1.796489 5 Li pz 134 -1.782165 7 Li pz - 101 0.771642 6 Li pz 13 -0.762474 1 Li pz + 105 2.581152 6 Li pz 17 -2.551794 1 Li pz + 103 -2.539241 6 Li px 15 2.511776 1 Li px + 74 1.776950 5 Li px 132 -1.784246 7 Li px + 76 1.756915 5 Li pz 134 -1.748899 7 Li pz + 101 0.780904 6 Li pz 13 -0.774283 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.535499D-02 - MO Center= 2.6D-02, -3.7D-01, 2.1D-02, r^2= 5.8D+01 + Vector 26 Occ=0.000000D+00 E=-3.513730D-02 + MO Center= 1.3D-02, -3.1D-01, 1.1D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.385394 6 Li s 14 18.277375 1 Li s - 103 4.279856 6 Li px 15 4.198511 1 Li px - 105 4.214671 6 Li pz 17 4.127645 1 Li pz - 16 -1.775912 1 Li py 104 1.470744 6 Li py - 74 -1.210366 5 Li px 132 -1.196670 7 Li px + 14 17.929423 1 Li s 102 -17.966328 6 Li s + 103 4.236084 6 Li px 15 4.162813 1 Li px + 105 4.177046 6 Li pz 17 4.086792 1 Li pz + 16 -1.971904 1 Li py 104 1.660961 6 Li py + 74 -1.246072 5 Li px 132 -1.244613 7 Li px - Vector 27 Occ=0.000000D+00 E=-3.309603D-02 - MO Center= -9.0D-03, 1.6D+00, 4.4D-02, r^2= 6.7D+01 + Vector 27 Occ=0.000000D+00 E=-3.285291D-02 + MO Center= 2.1D-02, 1.6D+00, 2.2D-02, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.419285 1 Li s 73 -8.010724 5 Li s - 131 -7.867170 7 Li s 102 7.413052 6 Li s - 75 2.233581 5 Li py 133 2.237139 7 Li py - 10 -1.035624 1 Li s 53 1.022303 4 H s - 33 1.015944 2 H s 98 -0.903957 6 Li s + 14 8.722801 1 Li s 73 -8.330199 5 Li s + 131 -8.346464 7 Li s 102 7.911693 6 Li s + 75 2.293711 5 Li py 133 2.290104 7 Li py + 10 -1.020644 1 Li s 33 0.997274 2 H s + 53 0.996457 4 H s 16 0.911556 1 Li py - Vector 28 Occ=0.000000D+00 E=-3.203890D-02 - MO Center= -5.9D-03, -1.4D+00, -1.9D-02, r^2= 4.0D+01 + Vector 28 Occ=0.000000D+00 E=-3.193068D-02 + MO Center= -2.1D-02, -1.4D+00, -2.9D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 11.511841 6 Li s 14 -9.324614 1 Li s - 150 4.985427 8 H s 43 -4.915077 3 H s - 104 3.677315 6 Li py 16 -3.298275 1 Li py - 10 2.349029 1 Li s 98 -2.224452 6 Li s - 131 -1.318402 7 Li s 132 -1.178539 7 Li px + 102 11.339361 6 Li s 14 -9.596821 1 Li s + 150 5.054415 8 H s 43 -5.001959 3 H s + 104 3.406433 6 Li py 16 -3.080128 1 Li py + 10 2.390840 1 Li s 98 -2.276501 6 Li s + 132 -0.970221 7 Li px 11 0.947585 1 Li px - Vector 29 Occ=0.000000D+00 E=-3.183976D-02 - MO Center= 8.1D-03, -2.4D-01, -2.9D-02, r^2= 7.7D+01 + Vector 29 Occ=0.000000D+00 E=-3.169818D-02 + MO Center= -9.8D-03, -2.4D-01, -2.6D-03, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.803644 5 Li s 131 -19.773982 7 Li s - 76 3.928437 5 Li pz 134 3.911274 7 Li pz - 74 -3.831823 5 Li px 132 -3.829970 7 Li px - 33 0.951127 2 H s 53 -0.941936 4 H s - 17 0.593468 1 Li pz 105 0.579114 6 Li pz + 73 20.343791 5 Li s 131 -20.308657 7 Li s + 76 3.985088 5 Li pz 134 3.965317 7 Li pz + 74 -3.901465 5 Li px 132 -3.910535 7 Li px + 33 0.924271 2 H s 53 -0.924476 4 H s + 17 0.655597 1 Li pz 105 0.655325 6 Li pz - Vector 30 Occ=0.000000D+00 E=-3.134147D-02 - MO Center= 2.9D-02, 2.8D-01, 2.8D-02, r^2= 5.1D+01 + Vector 30 Occ=0.000000D+00 E=-3.141852D-02 + MO Center= 3.2D-02, 3.8D-01, 3.4D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -14.394122 5 Li s 131 -14.370947 7 Li s - 14 14.039168 1 Li s 102 13.801578 6 Li s - 75 2.819081 5 Li py 133 2.797578 7 Li py - 98 2.268464 6 Li s 10 2.149791 1 Li s - 134 2.024834 7 Li pz 74 1.989311 5 Li px + 73 -15.336492 5 Li s 131 -15.363675 7 Li s + 14 15.078282 1 Li s 102 14.741160 6 Li s + 75 2.953577 5 Li py 133 2.932649 7 Li py + 98 2.320988 6 Li s 10 2.217337 1 Li s + 134 2.130709 7 Li pz 16 2.092780 1 Li py - Vector 31 Occ=0.000000D+00 E=-2.739239D-02 - MO Center= 4.2D-02, 2.3D+00, 5.5D-02, r^2= 8.6D+01 + Vector 31 Occ=0.000000D+00 E=-2.709868D-02 + MO Center= 4.1D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 75.233925 1 Li s 102 -74.957131 6 Li s - 15 8.882064 1 Li px 17 8.768142 1 Li pz - 103 8.677525 6 Li px 105 8.510291 6 Li pz - 104 -5.533126 6 Li py 16 4.983186 1 Li py - 74 3.235607 5 Li px 132 3.222467 7 Li px + 14 75.754070 1 Li s 102 -75.691915 6 Li s + 15 8.921337 1 Li px 17 8.803955 1 Li pz + 103 8.728801 6 Li px 105 8.560874 6 Li pz + 104 -5.648564 6 Li py 16 5.016468 1 Li py + 74 3.235192 5 Li px 132 3.237618 7 Li px - Vector 32 Occ=0.000000D+00 E=-2.365834D-02 - MO Center= -4.4D-02, -2.3D+00, -5.7D-02, r^2= 5.3D+01 + Vector 32 Occ=0.000000D+00 E=-2.373736D-02 + MO Center= -4.4D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 38.039679 6 Li s 73 -36.731074 5 Li s - 131 -36.636198 7 Li s 14 36.261075 1 Li s - 104 7.015479 6 Li py 16 6.760349 1 Li py - 75 5.639670 5 Li py 133 5.592270 7 Li py - 134 3.396928 7 Li pz 15 3.338373 1 Li px + 102 38.491554 6 Li s 14 37.433251 1 Li s + 73 -37.477345 5 Li s 131 -37.468225 7 Li s + 104 7.189080 6 Li py 16 6.921234 1 Li py + 75 5.749199 5 Li py 133 5.712594 7 Li py + 134 3.528288 7 Li pz 15 3.498139 1 Li px - Vector 33 Occ=0.000000D+00 E=-2.187050D-02 - MO Center= -6.4D-02, -1.9D+00, -7.2D-02, r^2= 6.7D+01 + Vector 33 Occ=0.000000D+00 E=-2.190155D-02 + MO Center= -5.1D-02, -1.9D+00, -6.0D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 26.044587 5 Li s 131 -25.996712 7 Li s - 75 -6.142040 5 Li py 133 6.122160 7 Li py - 17 4.350838 1 Li pz 15 -4.280078 1 Li px - 105 4.251178 6 Li pz 103 -4.175748 6 Li px - 69 2.776279 5 Li s 127 -2.774411 7 Li s + 73 28.122483 5 Li s 131 -28.146129 7 Li s + 75 -6.346248 5 Li py 133 6.334638 7 Li py + 17 4.445483 1 Li pz 15 -4.370109 1 Li px + 105 4.376357 6 Li pz 103 -4.306048 6 Li px + 69 2.816754 5 Li s 127 -2.817114 7 Li s - Vector 34 Occ=0.000000D+00 E=-1.713718D-02 - MO Center= 8.0D-03, -3.8D-01, 6.0D-03, r^2= 7.2D+01 + Vector 34 Occ=0.000000D+00 E=-1.687059D-02 + MO Center= 1.1D-03, -3.8D-01, -6.2D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.139984 6 Li pz 103 -5.040443 6 Li px - 17 -4.961216 1 Li pz 15 4.902614 1 Li px - 132 -3.781201 7 Li px 76 3.718135 5 Li pz - 74 3.653259 5 Li px 134 -3.594004 7 Li pz - 101 -1.002249 6 Li pz 13 0.996152 1 Li pz + 105 5.128871 6 Li pz 17 -5.024283 1 Li pz + 103 -5.047123 6 Li px 15 4.944467 1 Li px + 132 -3.735275 7 Li px 74 3.663491 5 Li px + 76 3.676040 5 Li pz 134 -3.603750 7 Li pz + 101 -0.998503 6 Li pz 13 0.991553 1 Li pz - Vector 35 Occ=0.000000D+00 E=-1.477896D-02 - MO Center= -1.0D-02, -9.9D-01, -1.6D-02, r^2= 6.5D+01 + Vector 35 Occ=0.000000D+00 E=-1.452645D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 20.804211 1 Li s 102 -20.391650 6 Li s - 103 5.572728 6 Li px 105 5.508415 6 Li pz - 15 5.404986 1 Li px 16 -5.326434 1 Li py - 17 5.312616 1 Li pz 104 5.003264 6 Li py - 132 -2.360670 7 Li px 74 -2.319290 5 Li px + 14 22.179611 1 Li s 102 -21.953320 6 Li s + 103 5.757508 6 Li px 105 5.691972 6 Li pz + 15 5.585993 1 Li px 17 5.472345 1 Li pz + 16 -5.328726 1 Li py 104 4.939778 6 Li py + 132 -2.314814 7 Li px 74 -2.284602 5 Li px - Vector 36 Occ=0.000000D+00 E=-1.313742D-02 - MO Center= 2.3D-02, 1.0D+00, 2.7D-02, r^2= 7.4D+01 + Vector 36 Occ=0.000000D+00 E=-1.346606D-02 + MO Center= 2.2D-02, 1.1D+00, 2.6D-02, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 46.611429 5 Li s 131 -46.521696 7 Li s - 134 7.563650 7 Li pz 74 -7.425949 5 Li px - 76 7.335879 5 Li pz 132 -7.226874 7 Li px - 75 -4.854557 5 Li py 133 4.766983 7 Li py - 69 2.710459 5 Li s 127 -2.693549 7 Li s + 73 45.517347 5 Li s 131 -45.528997 7 Li s + 134 7.504212 7 Li pz 74 -7.361922 5 Li px + 76 7.282319 5 Li pz 132 -7.186523 7 Li px + 75 -4.759519 5 Li py 133 4.686166 7 Li py + 17 2.294244 1 Li pz 105 2.279669 6 Li pz - Vector 37 Occ=0.000000D+00 E=-1.156290D-02 - MO Center= 2.0D-02, 1.6D+00, 4.5D-02, r^2= 4.3D+01 + Vector 37 Occ=0.000000D+00 E=-1.161007D-02 + MO Center= 2.6D-02, 1.4D+00, 3.2D-02, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.062202 5 Li s 131 -17.772315 7 Li s - 69 -7.419198 5 Li s 127 7.449592 7 Li s - 75 -4.110312 5 Li py 133 4.051858 7 Li py - 33 -3.952295 2 H s 53 3.901700 4 H s - 71 2.600073 5 Li py 129 -2.597521 7 Li py + 73 15.101107 5 Li s 131 -15.006602 7 Li s + 69 -7.431349 5 Li s 127 7.432290 7 Li s + 33 -3.880867 2 H s 53 3.873230 4 H s + 75 -3.825773 5 Li py 133 3.797059 7 Li py + 71 2.608056 5 Li py 129 -2.592334 7 Li py - Vector 38 Occ=0.000000D+00 E=-1.054451D-02 - MO Center= -5.8D-02, -2.0D+00, -7.6D-02, r^2= 6.0D+01 + Vector 38 Occ=0.000000D+00 E=-1.052787D-02 + MO Center= -5.2D-02, -1.9D+00, -6.3D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.114144 1 Li s 131 -29.610285 7 Li s - 73 -29.191830 5 Li s 102 28.688327 6 Li s - 104 5.751086 6 Li py 16 5.561468 1 Li py - 133 4.225082 7 Li py 75 4.184866 5 Li py - 53 4.044951 4 H s 33 4.001901 2 H s + 14 29.446791 1 Li s 73 -28.806217 5 Li s + 131 -28.804234 7 Li s 102 28.172677 6 Li s + 104 5.645945 6 Li py 16 5.454199 1 Li py + 33 4.162105 2 H s 53 4.170954 4 H s + 75 4.145650 5 Li py 133 4.120214 7 Li py - Vector 39 Occ=0.000000D+00 E=-8.715102D-03 - MO Center= 6.3D-02, 2.7D+00, 6.8D-02, r^2= 5.8D+01 + Vector 39 Occ=0.000000D+00 E=-8.651518D-03 + MO Center= 5.4D-02, 2.7D+00, 7.2D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 23.155316 1 Li s 73 -22.015914 5 Li s - 131 -21.974160 7 Li s 102 21.068781 6 Li s - 69 5.146857 5 Li s 127 5.129440 7 Li s - 98 -4.141746 6 Li s 75 4.107695 5 Li py - 133 4.069295 7 Li py 10 -3.926129 1 Li s + 14 21.249924 1 Li s 73 -20.423826 5 Li s + 131 -20.451061 7 Li s 102 19.849941 6 Li s + 69 5.180413 5 Li s 127 5.187494 7 Li s + 98 -4.080014 6 Li s 10 -3.947098 1 Li s + 75 3.874600 5 Li py 133 3.848453 7 Li py - Vector 40 Occ=0.000000D+00 E= 7.420863D-05 - MO Center= 1.7D-02, -7.3D-01, 1.3D-02, r^2= 6.7D+01 + Vector 40 Occ=0.000000D+00 E= 3.392146D-04 + MO Center= 6.0D-03, -7.2D-01, 2.4D-03, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.993858 1 Li s 102 -102.255451 6 Li s - 15 12.767199 1 Li px 17 12.604129 1 Li pz - 103 12.495224 6 Li px 105 12.255477 6 Li pz - 10 10.026126 1 Li s 98 -9.471544 6 Li s - 104 -8.253199 6 Li py 16 7.249746 1 Li py + 14 103.069917 1 Li s 102 -103.307091 6 Li s + 15 12.852994 1 Li px 17 12.685986 1 Li pz + 103 12.584711 6 Li px 105 12.343372 6 Li pz + 10 10.162581 1 Li s 98 -9.824861 6 Li s + 104 -8.320551 6 Li py 16 7.291200 1 Li py - Vector 41 Occ=0.000000D+00 E= 2.790227D-03 - MO Center= -6.2D-02, -1.7D+00, -6.8D-02, r^2= 4.1D+01 + Vector 41 Occ=0.000000D+00 E= 3.006154D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 17.857763 6 Li s 73 -14.290473 5 Li s - 131 -14.323066 7 Li s 14 10.983461 1 Li s - 98 7.120996 6 Li s 69 -6.663936 5 Li s - 127 -6.659156 7 Li s 10 6.358939 1 Li s - 100 3.563670 6 Li py 12 3.412937 1 Li py + 102 15.657586 6 Li s 73 -13.531176 5 Li s + 131 -13.534594 7 Li s 14 11.635738 1 Li s + 98 6.836604 6 Li s 69 -6.526694 5 Li s + 127 -6.525286 7 Li s 10 6.370920 1 Li s + 100 3.501150 6 Li py 12 3.388798 1 Li py - Vector 42 Occ=0.000000D+00 E= 1.114674D-02 - MO Center= 2.3D-03, 9.8D-02, 3.1D-03, r^2= 4.2D+01 + Vector 42 Occ=0.000000D+00 E= 1.130573D-02 + MO Center= 2.9D-03, 1.1D-01, 3.5D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 -0.925747 7 Li px 72 0.908875 5 Li pz - 70 0.899810 5 Li px 130 -0.882430 7 Li pz - 132 0.705759 7 Li px 74 -0.696450 5 Li px - 76 -0.696709 5 Li pz 134 0.687203 7 Li pz - 13 0.663934 1 Li pz 101 -0.662085 6 Li pz + 128 -0.921778 7 Li px 70 0.903232 5 Li px + 72 0.906887 5 Li pz 130 -0.887946 7 Li pz + 132 0.711517 7 Li px 74 -0.699653 5 Li px + 76 -0.699945 5 Li pz 134 0.688691 7 Li pz + 13 0.660842 1 Li pz 101 -0.660871 6 Li pz - Vector 43 Occ=0.000000D+00 E= 2.298522D-02 - MO Center= 1.8D-02, 1.3D+00, 2.9D-02, r^2= 3.6D+01 + Vector 43 Occ=0.000000D+00 E= 2.293369D-02 + MO Center= 2.2D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 22.692810 5 Li s 131 -22.651835 7 Li s - 127 4.228384 7 Li s 69 -4.204019 5 Li s - 76 4.000813 5 Li pz 134 4.015546 7 Li pz - 74 -3.950775 5 Li px 132 -3.935827 7 Li px - 33 -3.197115 2 H s 53 3.190225 4 H s + 73 21.845191 5 Li s 131 -21.842015 7 Li s + 69 -4.312792 5 Li s 127 4.313632 7 Li s + 76 3.897912 5 Li pz 134 3.912661 7 Li pz + 74 -3.854680 5 Li px 132 -3.842951 7 Li px + 33 -3.224515 2 H s 53 3.224978 4 H s - Vector 44 Occ=0.000000D+00 E= 2.393247D-02 - MO Center= -1.9D-02, -9.1D-01, -2.3D-02, r^2= 3.9D+01 + Vector 44 Occ=0.000000D+00 E= 2.401335D-02 + MO Center= -1.5D-02, -9.1D-01, -2.0D-02, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 55.952888 1 Li s 102 -55.750273 6 Li s - 10 15.279910 1 Li s 98 -15.265277 6 Li s - 15 5.958202 1 Li px 17 5.885737 1 Li pz - 103 5.801450 6 Li px 105 5.687477 6 Li pz - 11 5.023010 1 Li px 13 4.953612 1 Li pz + 14 55.520981 1 Li s 102 -55.425508 6 Li s + 10 15.367671 1 Li s 98 -15.365101 6 Li s + 15 5.886683 1 Li px 17 5.815395 1 Li pz + 103 5.737284 6 Li px 105 5.625888 6 Li pz + 11 5.043220 1 Li px 13 4.974672 1 Li pz - Vector 45 Occ=0.000000D+00 E= 2.646068D-02 - MO Center= 1.3D-02, 2.9D-01, 1.3D-02, r^2= 3.9D+01 + Vector 45 Occ=0.000000D+00 E= 2.642771D-02 + MO Center= 7.6D-03, 3.2D-01, 8.6D-03, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 25.158526 6 Li s 14 24.310651 1 Li s - 73 -24.344098 5 Li s 131 -24.403314 7 Li s - 69 -9.933407 5 Li s 127 -9.922040 7 Li s - 98 6.051583 6 Li s 10 5.907967 1 Li s - 104 4.381999 6 Li py 16 4.184173 1 Li py + 102 24.194273 6 Li s 14 23.878393 1 Li s + 73 -23.684095 5 Li s 131 -23.686757 7 Li s + 69 -9.653720 5 Li s 127 -9.651312 7 Li s + 98 5.799980 6 Li s 10 5.741102 1 Li s + 104 4.241798 6 Li py 16 4.091584 1 Li py - Vector 46 Occ=0.000000D+00 E= 3.803519D-02 - MO Center= 2.3D-04, 3.8D-01, 1.7D-02, r^2= 3.6D+01 + Vector 46 Occ=0.000000D+00 E= 3.811378D-02 + MO Center= 8.1D-03, 3.7D-01, 6.9D-03, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 4.626332 5 Li s 127 4.614545 7 Li s - 102 -3.431987 6 Li s 14 -3.056769 1 Li s - 43 2.743835 3 H s 150 2.640464 8 H s - 98 -2.580413 6 Li s 73 2.468406 5 Li s - 71 -2.443473 5 Li py 129 -2.447576 7 Li py + 69 4.729812 5 Li s 127 4.730712 7 Li s + 102 -3.754344 6 Li s 14 -3.572526 1 Li s + 131 2.824854 7 Li s 73 2.791774 5 Li s + 43 2.686948 3 H s 150 2.608552 8 H s + 98 -2.568595 6 Li s 71 -2.463901 5 Li py - Vector 47 Occ=0.000000D+00 E= 3.993950D-02 - MO Center= 1.4D-02, 3.5D-01, 3.2D-03, r^2= 3.5D+01 + Vector 47 Occ=0.000000D+00 E= 3.960599D-02 + MO Center= 5.5D-03, 3.5D-01, 1.1D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.075600 5 Li s 131 -28.039467 7 Li s - 33 -5.107553 2 H s 53 5.101779 4 H s - 75 -4.087233 5 Li py 133 4.048084 7 Li py - 69 3.921912 5 Li s 127 -3.901749 7 Li s - 134 3.174750 7 Li pz 74 -3.107164 5 Li px + 73 27.676842 5 Li s 131 -27.681921 7 Li s + 33 -5.158410 2 H s 53 5.158939 4 H s + 75 -4.030897 5 Li py 133 4.001523 7 Li py + 69 3.675231 5 Li s 127 -3.672884 7 Li s + 134 3.149106 7 Li pz 74 -3.080983 5 Li px - Vector 48 Occ=0.000000D+00 E= 4.111354D-02 - MO Center= 2.4D-02, 5.8D-01, 2.5D-02, r^2= 3.6D+01 + Vector 48 Occ=0.000000D+00 E= 4.106415D-02 + MO Center= 2.0D-02, 5.9D-01, 2.4D-02, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.563694 6 Li s 69 -8.432485 5 Li s - 127 -8.446455 7 Li s 14 7.746712 1 Li s - 131 -7.033087 7 Li s 73 -6.871270 5 Li s - 43 3.876672 3 H s 150 3.892681 8 H s - 104 1.960753 6 Li py 53 1.820731 4 H s + 69 -8.523514 5 Li s 102 8.519881 6 Li s + 127 -8.523647 7 Li s 14 7.977864 1 Li s + 73 -7.042650 5 Li s 131 -7.036228 7 Li s + 43 3.904515 3 H s 150 3.902991 8 H s + 104 1.960029 6 Li py 33 1.832565 2 H s - Vector 49 Occ=0.000000D+00 E= 4.959213D-02 - MO Center= -2.2D-02, -1.3D-01, -2.1D-02, r^2= 2.8D+01 + Vector 49 Occ=0.000000D+00 E= 4.997246D-02 + MO Center= -1.7D-02, -1.2D-01, -1.8D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 16.131227 1 Li s 98 -16.121576 6 Li s - 14 -15.891505 1 Li s 102 15.115235 6 Li s - 43 -4.711972 3 H s 150 4.648808 8 H s - 100 -4.180322 6 Li py 12 3.930878 1 Li py - 16 -3.199539 1 Li py 104 3.123341 6 Li py + 10 16.581744 1 Li s 14 -16.527525 1 Li s + 98 -16.548076 6 Li s 102 15.970239 6 Li s + 43 -4.612356 3 H s 150 4.555388 8 H s + 100 -4.185143 6 Li py 12 3.942341 1 Li py + 16 -3.188567 1 Li py 104 3.165707 6 Li py - Vector 50 Occ=0.000000D+00 E= 6.000930D-02 - MO Center= -1.4D-01, -4.7D-01, -1.3D-01, r^2= 2.9D+01 + Vector 50 Occ=0.000000D+00 E= 6.010923D-02 + MO Center= -8.2D-02, -4.8D-01, -8.5D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.555752 1 Li pz 15 -2.516244 1 Li px - 13 -2.426222 1 Li pz 11 2.383221 1 Li px - 105 -2.364079 6 Li pz 103 2.328914 6 Li px - 101 2.157071 6 Li pz 99 -2.127092 6 Li px - 74 -1.836384 5 Li px 134 1.807366 7 Li pz + 17 2.532537 1 Li pz 15 -2.496385 1 Li px + 105 -2.417731 6 Li pz 13 -2.377066 1 Li pz + 103 2.375645 6 Li px 11 2.341499 1 Li px + 101 2.220283 6 Li pz 99 -2.182182 6 Li px + 74 -1.821905 5 Li px 134 1.793043 7 Li pz - Vector 51 Occ=0.000000D+00 E= 6.201014D-02 - MO Center= 8.8D-02, -1.8D+00, 7.8D-02, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 6.207007D-02 + MO Center= 4.1D-02, -1.8D+00, 3.2D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.539539 5 Li s 131 -12.539031 7 Li s - 69 -7.886157 5 Li s 127 7.882970 7 Li s - 33 4.247133 2 H s 53 -4.249428 4 H s - 101 -2.531896 6 Li pz 99 2.512432 6 Li px - 75 -2.372087 5 Li py 133 2.363464 7 Li py + 73 12.721250 5 Li s 131 -12.716558 7 Li s + 69 -7.867987 5 Li s 127 7.866210 7 Li s + 33 4.317763 2 H s 53 -4.319095 4 H s + 101 -2.477752 6 Li pz 99 2.445605 6 Li px + 75 -2.381903 5 Li py 133 2.372234 7 Li py - Vector 52 Occ=0.000000D+00 E= 6.220778D-02 - MO Center= -1.6D-03, -1.3D+00, -1.2D-02, r^2= 2.8D+01 + Vector 52 Occ=0.000000D+00 E= 6.247363D-02 + MO Center= -8.4D-03, -1.3D+00, -1.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -32.984484 6 Li s 14 32.138164 1 Li s - 98 15.733074 6 Li s 10 -15.386854 1 Li s - 150 5.081018 8 H s 43 -4.974367 3 H s - 103 4.317146 6 Li px 15 4.270205 1 Li px - 105 4.263992 6 Li pz 17 4.215021 1 Li pz + 102 -32.875409 6 Li s 14 32.167440 1 Li s + 98 15.396328 6 Li s 10 -15.094863 1 Li s + 150 5.190709 8 H s 43 -5.096807 3 H s + 103 4.318402 6 Li px 15 4.276732 1 Li px + 105 4.248079 6 Li pz 17 4.219139 1 Li pz - Vector 53 Occ=0.000000D+00 E= 6.853201D-02 - MO Center= -2.4D-02, -1.2D+00, -2.8D-02, r^2= 2.1D+01 + Vector 53 Occ=0.000000D+00 E= 6.868946D-02 + MO Center= -2.3D-02, -1.1D+00, -2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 12.110892 6 Li s 73 -11.488202 5 Li s - 131 -11.466121 7 Li s 14 11.147754 1 Li s - 69 9.381942 5 Li s 127 9.374331 7 Li s - 33 -7.364242 2 H s 53 -7.361605 4 H s - 98 -5.312423 6 Li s 10 -5.024479 1 Li s + 102 10.869747 6 Li s 73 -10.463312 5 Li s + 131 -10.452075 7 Li s 14 10.361208 1 Li s + 69 8.321477 5 Li s 127 8.320396 7 Li s + 33 -7.588176 2 H s 53 -7.590342 4 H s + 98 -4.298993 6 Li s 10 -4.195198 1 Li s - Vector 54 Occ=0.000000D+00 E= 7.020408D-02 - MO Center= -1.4D-02, -5.4D-01, -1.3D-02, r^2= 3.0D+01 + Vector 54 Occ=0.000000D+00 E= 7.026354D-02 + MO Center= -1.0D-02, -5.1D-01, -1.1D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.883417 1 Li s 73 -21.083788 5 Li s - 131 -21.151360 7 Li s 102 19.489800 6 Li s - 10 -17.247168 1 Li s 69 16.695201 5 Li s - 98 -16.778559 6 Li s 127 16.698666 7 Li s - 33 6.768929 2 H s 53 6.766262 4 H s + 14 22.720024 1 Li s 73 -21.118831 5 Li s + 131 -21.137433 7 Li s 102 19.675006 6 Li s + 10 -17.425164 1 Li s 69 17.180379 5 Li s + 127 17.183129 7 Li s 98 -17.003750 6 Li s + 43 -6.539316 3 H s 150 -6.563520 8 H s - Vector 55 Occ=0.000000D+00 E= 7.259111D-02 - MO Center= -2.5D-03, 3.3D-01, -3.2D-03, r^2= 2.5D+01 + Vector 55 Occ=0.000000D+00 E= 7.238278D-02 + MO Center= -3.3D-03, 3.4D-01, -1.5D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -27.224856 6 Li s 14 25.907592 1 Li s - 43 7.273715 3 H s 150 -6.626094 8 H s - 103 4.336578 6 Li px 105 4.274742 6 Li pz - 15 4.224561 1 Li px 17 4.167738 1 Li pz - 98 3.803028 6 Li s 10 -2.123687 1 Li s + 102 -28.557861 6 Li s 14 27.232021 1 Li s + 43 7.198398 3 H s 150 -6.620278 8 H s + 103 4.491087 6 Li px 105 4.420580 6 Li pz + 15 4.383616 1 Li px 17 4.313519 1 Li pz + 98 3.752845 6 Li s 10 -2.247598 1 Li s - Vector 56 Occ=0.000000D+00 E= 7.370122D-02 - MO Center= -6.3D-03, -4.5D-01, -1.1D-02, r^2= 2.1D+01 + Vector 56 Occ=0.000000D+00 E= 7.357578D-02 + MO Center= -8.5D-03, -4.5D-01, -1.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.947641 5 Li s 131 -17.923985 7 Li s - 134 3.078033 7 Li pz 74 -3.022140 5 Li px - 76 3.028280 5 Li pz 132 -2.977079 7 Li px - 53 -1.451113 4 H s 97 -1.448955 6 Li pz - 9 -1.439143 1 Li pz 33 1.437544 2 H s + 73 16.134878 5 Li s 131 -16.119558 7 Li s + 134 2.846053 7 Li pz 76 2.811335 5 Li pz + 74 -2.797243 5 Li px 132 -2.767376 7 Li px + 53 -1.716954 4 H s 33 1.706253 2 H s + 9 -1.440606 1 Li pz 97 -1.442313 6 Li pz - Vector 57 Occ=0.000000D+00 E= 8.560090D-02 - MO Center= 9.1D-03, 8.9D-01, 1.6D-02, r^2= 2.4D+01 + Vector 57 Occ=0.000000D+00 E= 8.517538D-02 + MO Center= 1.0D-02, 8.5D-01, 1.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 14.791503 5 Li s 131 -14.771798 7 Li s - 69 -7.645464 5 Li s 127 7.652960 7 Li s - 33 -5.792896 2 H s 53 5.779959 4 H s - 71 2.813180 5 Li py 129 -2.798236 7 Li py - 75 -2.407320 5 Li py 133 2.383554 7 Li py + 73 15.090476 5 Li s 131 -15.083926 7 Li s + 69 -7.497766 5 Li s 127 7.506615 7 Li s + 33 -5.709353 2 H s 53 5.707698 4 H s + 71 2.722695 5 Li py 129 -2.709494 7 Li py + 75 -2.404278 5 Li py 133 2.381576 7 Li py - Vector 58 Occ=0.000000D+00 E= 9.992559D-02 - MO Center= 9.4D-03, -2.9D-01, 4.7D-03, r^2= 2.1D+01 + Vector 58 Occ=0.000000D+00 E= 9.979711D-02 + MO Center= 5.5D-03, -3.4D-01, 2.9D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 11.607463 1 Li s 102 11.321773 6 Li s - 73 -11.067376 5 Li s 131 -11.099719 7 Li s - 69 -10.372618 5 Li s 127 -10.352597 7 Li s - 33 5.227072 2 H s 53 5.238813 4 H s - 43 4.400311 3 H s 150 4.268229 8 H s + 14 11.434710 1 Li s 102 11.070057 6 Li s + 73 -10.866407 5 Li s 131 -10.868591 7 Li s + 69 -10.121092 5 Li s 127 -10.115804 7 Li s + 33 5.452645 2 H s 53 5.454888 4 H s + 43 4.323429 3 H s 150 4.209839 8 H s - Vector 59 Occ=0.000000D+00 E= 1.100041D-01 - MO Center= -1.5D-02, -4.6D-01, -1.7D-02, r^2= 2.2D+01 + Vector 59 Occ=0.000000D+00 E= 1.105663D-01 + MO Center= -1.5D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -47.675932 6 Li s 14 47.401192 1 Li s - 10 11.571595 1 Li s 98 -11.497371 6 Li s - 15 5.424126 1 Li px 17 5.359676 1 Li pz - 103 5.316702 6 Li px 105 5.211429 6 Li pz - 104 -4.295882 6 Li py 11 3.951209 1 Li px + 14 47.521120 1 Li s 102 -47.728034 6 Li s + 10 11.781885 1 Li s 98 -11.737452 6 Li s + 15 5.415869 1 Li px 17 5.349528 1 Li pz + 103 5.298906 6 Li px 105 5.193247 6 Li pz + 104 -4.302458 6 Li py 11 4.016576 1 Li px - Vector 60 Occ=0.000000D+00 E= 1.239061D-01 - MO Center= 1.5D-04, -1.0D-01, -1.4D-03, r^2= 1.7D+01 + Vector 60 Occ=0.000000D+00 E= 1.236015D-01 + MO Center= -2.2D-04, -7.2D-02, -2.9D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.568969 6 Li s 69 4.305188 5 Li s - 127 4.295929 7 Li s 73 4.082256 5 Li s - 131 4.092716 7 Li s 98 -3.893476 6 Li s - 14 -3.832681 1 Li s 10 -3.719989 1 Li s - 96 2.233916 6 Li py 65 -2.202725 5 Li s + 102 -4.110037 6 Li s 69 4.027874 5 Li s + 127 4.029122 7 Li s 73 3.794028 5 Li s + 131 3.794812 7 Li s 98 -3.718493 6 Li s + 14 -3.691068 1 Li s 10 -3.618722 1 Li s + 96 2.213003 6 Li py 65 -2.195865 5 Li s - Vector 61 Occ=0.000000D+00 E= 1.634308D-01 - MO Center= -4.2D-03, -4.9D-01, -6.2D-03, r^2= 1.6D+01 + Vector 61 Occ=0.000000D+00 E= 1.639057D-01 + MO Center= -5.8D-03, -5.1D-01, -8.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.745722 6 Li s 73 -8.125650 5 Li s - 131 -8.123295 7 Li s 14 8.016437 1 Li s - 69 -5.422327 5 Li s 127 -5.420703 7 Li s - 98 4.407763 6 Li s 10 4.190017 1 Li s - 100 2.414598 6 Li py 12 2.298801 1 Li py + 102 8.644442 6 Li s 14 8.254463 1 Li s + 73 -8.184388 5 Li s 131 -8.188243 7 Li s + 69 -5.419699 5 Li s 127 -5.418530 7 Li s + 98 4.309434 6 Li s 10 4.170463 1 Li s + 100 2.421181 6 Li py 12 2.316425 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.709474D-01 - MO Center= 6.4D-03, 4.1D-01, 9.5D-03, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.705737D-01 + MO Center= 7.6D-03, 4.2D-01, 9.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.806601 5 Li dxy 145 -0.798003 7 Li dyz - 142 -0.777947 7 Li dxy 87 0.759591 5 Li dyz - 88 0.432514 5 Li dzz 141 -0.429393 7 Li dxx - 83 -0.396934 5 Li dxx 146 0.393299 7 Li dzz - 116 0.298995 6 Li dyz 113 -0.293970 6 Li dxy + 84 0.802613 5 Li dxy 145 -0.794081 7 Li dyz + 142 -0.773317 7 Li dxy 87 0.755922 5 Li dyz + 88 0.437427 5 Li dzz 141 -0.433970 7 Li dxx + 83 -0.401878 5 Li dxx 146 0.398295 7 Li dzz + 116 0.292277 6 Li dyz 113 -0.286786 6 Li dxy - Vector 63 Occ=0.000000D+00 E= 1.845694D-01 - MO Center= -2.3D-02, -7.2D-01, -2.7D-02, r^2= 9.5D+00 + Vector 63 Occ=0.000000D+00 E= 1.854706D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.728593 1 Li s 102 -3.735585 6 Li s - 98 2.655758 6 Li s 10 -2.491860 1 Li s - 42 2.254110 3 H s 149 -2.238087 8 H s - 150 -1.734488 8 H s 43 1.704005 3 H s - 27 -0.816221 1 Li dyy 115 0.802076 6 Li dyy + 14 4.030259 1 Li s 102 -4.049922 6 Li s + 98 2.670428 6 Li s 10 -2.539327 1 Li s + 42 2.254226 3 H s 149 -2.239009 8 H s + 150 -1.737011 8 H s 43 1.715720 3 H s + 27 -0.823609 1 Li dyy 115 0.810914 6 Li dyy - Vector 64 Occ=0.000000D+00 E= 1.957357D-01 - MO Center= -3.3D-02, -3.0D-01, -3.4D-02, r^2= 1.2D+01 + Vector 64 Occ=0.000000D+00 E= 1.953373D-01 + MO Center= -1.1D-02, -3.0D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.642982 6 Li pz 95 0.635751 6 Li px - 28 -0.583884 1 Li dyz 25 0.570650 1 Li dxy - 9 0.556975 1 Li pz 141 0.556350 7 Li dxx - 88 -0.553553 5 Li dzz 7 -0.548084 1 Li px - 116 0.537069 6 Li dyz 113 -0.531893 6 Li dxy + 97 0.625053 6 Li pz 95 -0.615401 6 Li px + 9 -0.603972 1 Li pz 7 0.594716 1 Li px + 28 0.577272 1 Li dyz 25 -0.564504 1 Li dxy + 116 -0.539899 6 Li dyz 113 0.534993 6 Li dxy + 141 -0.531529 7 Li dxx 83 -0.527687 5 Li dxx - Vector 65 Occ=0.000000D+00 E= 1.960710D-01 - MO Center= 2.9D-02, 3.2D-01, 3.2D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 1.959293D-01 + MO Center= 9.4D-03, 3.3D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -3.535834 5 Li s 131 3.531299 7 Li s - 33 3.408379 2 H s 53 -3.401419 4 H s - 69 1.070029 5 Li s 127 -1.073053 7 Li s - 32 0.956204 2 H s 52 -0.953550 4 H s - 65 0.921267 5 Li s 123 -0.922129 7 Li s + 73 -3.517572 5 Li s 131 3.518567 7 Li s + 33 3.497611 2 H s 53 -3.499267 4 H s + 69 1.094211 5 Li s 127 -1.093230 7 Li s + 32 0.948361 2 H s 52 -0.948248 4 H s + 65 0.913676 5 Li s 123 -0.913135 7 Li s - Vector 66 Occ=0.000000D+00 E= 2.242770D-01 - MO Center= -8.8D-03, -5.1D-01, -1.1D-02, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.238417D-01 + MO Center= -8.6D-03, -5.2D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.438981 5 Li s 131 -7.436153 7 Li s - 33 -5.383143 2 H s 53 5.388393 4 H s - 52 2.019787 4 H s 32 -2.006989 2 H s - 127 1.992796 7 Li s 69 -1.980740 5 Li s - 65 -1.748067 5 Li s 123 1.746103 7 Li s + 73 7.248201 5 Li s 131 -7.252433 7 Li s + 33 -5.424461 2 H s 53 5.435369 4 H s + 52 1.987926 4 H s 127 1.991367 7 Li s + 32 -1.974639 2 H s 69 -1.982749 5 Li s + 65 -1.706402 5 Li s 123 1.704497 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.266601D-01 - MO Center= 1.4D-02, -4.0D-01, 1.2D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.285468D-01 + MO Center= 9.3D-03, -4.1D-01, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.802394 6 Li s 10 6.719044 1 Li s - 32 -5.664205 2 H s 52 -5.658980 4 H s - 69 -5.146485 5 Li s 127 -5.143821 7 Li s - 33 -3.327257 2 H s 53 -3.310168 4 H s - 125 -2.330251 7 Li py 67 -2.313461 5 Li py + 98 6.842079 6 Li s 10 6.801209 1 Li s + 32 -5.732380 2 H s 52 -5.728858 4 H s + 69 -5.183870 5 Li s 127 -5.177793 7 Li s + 33 -3.405028 2 H s 53 -3.396964 4 H s + 6 2.311749 1 Li s 125 -2.280843 7 Li py - Vector 68 Occ=0.000000D+00 E= 2.501906D-01 - MO Center= -5.5D-02, -2.5D-01, -5.4D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.501504D-01 + MO Center= -4.4D-02, -2.5D-01, -4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.861994 1 Li s 73 -7.600148 5 Li s - 131 -7.597613 7 Li s 102 6.555176 6 Li s - 65 2.337828 5 Li s 123 2.334408 7 Li s - 69 -2.196234 5 Li s 127 -2.202583 7 Li s - 8 -1.970724 1 Li py 6 -1.952551 1 Li s + 14 8.408383 1 Li s 73 -7.319528 5 Li s + 131 -7.319489 7 Li s 102 6.477352 6 Li s + 69 -2.522823 5 Li s 127 -2.520769 7 Li s + 65 2.173051 5 Li s 123 2.173436 7 Li s + 33 1.931209 2 H s 53 1.931552 4 H s - Vector 69 Occ=0.000000D+00 E= 2.520695D-01 - MO Center= 3.2D-02, -9.1D-01, 2.7D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.519364D-01 + MO Center= 2.4D-02, -9.0D-01, 1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -30.476160 6 Li s 14 29.692105 1 Li s - 94 7.326653 6 Li s 6 -7.150432 1 Li s - 95 -5.706958 6 Li px 7 -5.653829 1 Li px - 97 -5.605553 6 Li pz 9 -5.570377 1 Li pz - 15 3.258982 1 Li px 17 3.218249 1 Li pz + 102 -30.511254 6 Li s 14 29.938494 1 Li s + 94 7.435119 6 Li s 6 -7.302590 1 Li s + 7 -5.733066 1 Li px 95 -5.756907 6 Li px + 9 -5.649247 1 Li pz 97 -5.654694 6 Li pz + 15 3.273398 1 Li px 17 3.232133 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.578791D-01 - MO Center= -1.8D-03, 2.5D-01, -9.4D-04, r^2= 1.3D+01 + Vector 70 Occ=0.000000D+00 E= 2.572858D-01 + MO Center= -8.2D-04, 2.6D-01, 3.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.096165 5 Li s 127 7.092886 7 Li s - 14 3.499785 1 Li s 73 -3.478162 5 Li s - 131 -3.474327 7 Li s 65 3.170572 5 Li s - 123 3.168160 7 Li s 10 -3.126194 1 Li s - 98 -2.943991 6 Li s 102 2.812527 6 Li s + 69 6.934228 5 Li s 127 6.936113 7 Li s + 73 -3.410475 5 Li s 131 -3.408627 7 Li s + 14 3.259243 1 Li s 65 3.171383 5 Li s + 123 3.171048 7 Li s 10 -2.955274 1 Li s + 102 2.920341 6 Li s 98 -2.821902 6 Li s - Vector 71 Occ=0.000000D+00 E= 2.669518D-01 - MO Center= -1.1D-02, -6.3D-01, -1.4D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.678609D-01 + MO Center= -1.3D-02, -6.3D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.032480 6 Li dxx 117 -1.032638 6 Li dzz - 24 1.007462 1 Li dxx 29 -1.005281 1 Li dzz - 128 0.515040 7 Li px 72 -0.511750 5 Li pz - 83 0.375702 5 Li dxx 146 -0.373510 7 Li dzz - 70 -0.367106 5 Li px 130 0.361514 7 Li pz + 112 1.039826 6 Li dxx 117 -1.041102 6 Li dzz + 24 1.017278 1 Li dxx 29 -1.015242 1 Li dzz + 128 0.521013 7 Li px 72 -0.515593 5 Li pz + 83 0.371119 5 Li dxx 146 -0.370456 7 Li dzz + 70 -0.365988 5 Li px 28 0.362206 1 Li dyz - Vector 72 Occ=0.000000D+00 E= 2.717772D-01 - MO Center= 1.7D-02, 8.1D-01, 2.0D-02, r^2= 1.3D+01 + Vector 72 Occ=0.000000D+00 E= 2.707863D-01 + MO Center= 1.7D-02, 8.1D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.935873 5 Li s 131 -5.916595 7 Li s - 69 4.374282 5 Li s 127 -4.374416 7 Li s - 33 -2.412722 2 H s 53 2.415375 4 H s - 130 1.795798 7 Li pz 70 -1.766665 5 Li px - 72 1.752884 5 Li pz 128 -1.723908 7 Li px + 73 5.812466 5 Li s 131 -5.816255 7 Li s + 69 4.302355 5 Li s 127 -4.301720 7 Li s + 33 -2.479841 2 H s 53 2.479095 4 H s + 130 1.783257 7 Li pz 70 -1.754013 5 Li px + 72 1.734477 5 Li pz 128 -1.707238 7 Li px - Vector 73 Occ=0.000000D+00 E= 2.914448D-01 - MO Center= -7.3D-02, 4.4D-01, -6.9D-02, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 2.915436D-01 + MO Center= -5.2D-02, 5.7D-01, -4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 17.049727 1 Li s 102 -6.126252 6 Li s - 73 -5.631431 5 Li s 131 -5.637594 7 Li s - 6 -3.788136 1 Li s 65 3.692916 5 Li s - 123 3.690358 7 Li s 8 -3.395886 1 Li py - 150 3.149019 8 H s 7 -3.130846 1 Li px + 14 12.097718 1 Li s 73 -6.185209 5 Li s + 131 -6.183962 7 Li s 65 4.087212 5 Li s + 123 4.086549 7 Li s 8 -3.457608 1 Li py + 126 -3.227843 7 Li pz 33 -3.198478 2 H s + 53 -3.199631 4 H s 66 -3.173906 5 Li px - Vector 74 Occ=0.000000D+00 E= 2.921417D-01 - MO Center= 5.8D-02, -1.0D-01, 5.7D-02, r^2= 1.4D+01 + Vector 74 Occ=0.000000D+00 E= 2.925170D-01 + MO Center= 5.1D-02, -1.6D-01, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 24.800095 6 Li s 14 -18.904769 1 Li s - 10 5.601974 1 Li s 98 -5.381229 6 Li s - 94 -5.090067 6 Li s 95 4.328878 6 Li px - 97 4.246341 6 Li pz 6 3.456218 1 Li s - 7 3.268858 1 Li px 9 3.215622 1 Li pz + 102 24.996500 6 Li s 14 -21.744440 1 Li s + 94 -5.078359 6 Li s 10 4.982292 1 Li s + 98 -4.956082 6 Li s 95 4.343548 6 Li px + 97 4.263558 6 Li pz 6 4.165523 1 Li s + 7 3.765678 1 Li px 9 3.706496 1 Li pz - Vector 75 Occ=0.000000D+00 E= 2.978624D-01 - MO Center= 3.6D-03, 5.1D-02, 3.6D-03, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 2.976638D-01 + MO Center= -4.3D-03, -3.3D-02, -4.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.022765 1 Li s 98 -6.030868 6 Li s - 149 3.492313 8 H s 42 -3.169318 3 H s - 14 -2.813940 1 Li s 102 2.335729 6 Li s - 11 1.329753 1 Li px 13 1.312980 1 Li pz - 99 1.318241 6 Li px 101 1.293671 6 Li pz + 10 6.840358 1 Li s 98 -6.842146 6 Li s + 14 -6.180710 1 Li s 102 5.890823 6 Li s + 149 3.391790 8 H s 42 -3.159189 3 H s + 11 1.392118 1 Li px 13 1.374598 1 Li pz + 99 1.369171 6 Li px 101 1.342806 6 Li pz - Vector 76 Occ=0.000000D+00 E= 3.136146D-01 - MO Center= 1.7D-02, 1.1D-02, 1.7D-02, r^2= 9.7D+00 + Vector 76 Occ=0.000000D+00 E= 3.137644D-01 + MO Center= 1.4D-02, 3.5D-02, 1.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 5.822078 6 Li s 14 5.747743 1 Li s - 73 -5.712595 5 Li s 131 -5.709064 7 Li s - 69 4.455543 5 Li s 127 4.449215 7 Li s - 10 -3.523533 1 Li s 43 -3.375249 3 H s - 150 -3.290273 8 H s 98 -3.173485 6 Li s + 102 5.499424 6 Li s 14 5.460283 1 Li s + 73 -5.402913 5 Li s 131 -5.407169 7 Li s + 69 4.469641 5 Li s 127 4.471601 7 Li s + 10 -3.537071 1 Li s 43 -3.454893 3 H s + 150 -3.365795 8 H s 98 -3.206428 6 Li s - Vector 77 Occ=0.000000D+00 E= 3.260883D-01 - MO Center= -5.2D-03, -4.8D-01, -6.8D-03, r^2= 1.4D+01 + Vector 77 Occ=0.000000D+00 E= 3.265463D-01 + MO Center= -8.6D-03, -5.4D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.063695 5 Li s 131 -11.056689 7 Li s - 97 -3.105753 6 Li pz 32 3.072189 2 H s - 52 -3.076199 4 H s 9 -3.053194 1 Li pz - 95 3.052875 6 Li px 7 3.004905 1 Li px - 126 -2.313046 7 Li pz 66 2.271798 5 Li px + 73 9.858093 5 Li s 131 -9.854708 7 Li s + 32 3.465650 2 H s 52 -3.466878 4 H s + 97 -3.079080 6 Li pz 9 -3.056014 1 Li pz + 95 3.028793 6 Li px 7 3.007215 1 Li px + 126 -2.169636 7 Li pz 66 2.128948 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.385247D-01 - MO Center= 8.6D-03, 1.1D+00, 1.5D-02, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.382379D-01 + MO Center= 1.3D-02, 1.2D+00, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 8.674193 5 Li s 131 -8.664255 7 Li s - 32 -5.320991 2 H s 52 5.318236 4 H s - 67 4.149818 5 Li py 125 -4.138753 7 Li py - 65 -3.796522 5 Li s 123 3.795961 7 Li s - 69 -2.257805 5 Li s 127 2.258242 7 Li s + 73 9.417483 5 Li s 131 -9.422791 7 Li s + 32 -5.095954 2 H s 52 5.096105 4 H s + 67 4.215148 5 Li py 125 -4.206335 7 Li py + 65 -3.880311 5 Li s 123 3.880218 7 Li s + 69 -2.378030 5 Li s 127 2.377281 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.558385D-01 - MO Center= -2.3D-02, -3.0D-01, 2.1D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.562791D-01 + MO Center= 7.5D-03, -2.5D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.934914 1 Li s 131 -8.658028 7 Li s - 102 8.428136 6 Li s 73 -8.267327 5 Li s - 33 3.644461 2 H s 53 3.586321 4 H s - 98 -2.997089 6 Li s 52 -2.456503 4 H s - 125 -2.445596 7 Li py 67 -2.424070 5 Li py + 14 8.495750 1 Li s 73 -8.030551 5 Li s + 131 -7.887285 7 Li s 102 7.845070 6 Li s + 53 3.561453 4 H s 33 3.538618 2 H s + 98 -2.805180 6 Li s 32 -2.563214 2 H s + 52 -2.529584 4 H s 67 -2.338847 5 Li py - Vector 80 Occ=0.000000D+00 E= 3.561845D-01 - MO Center= -7.0D-02, -5.7D-01, -1.1D-01, r^2= 1.1D+01 + Vector 80 Occ=0.000000D+00 E= 3.565351D-01 + MO Center= -7.0D-02, -5.5D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.466979 5 Li s 131 -7.011996 7 Li s - 127 3.846876 7 Li s 69 -3.787076 5 Li s - 65 -2.488647 5 Li s 123 2.469251 7 Li s - 68 -1.790009 5 Li pz 124 1.791089 7 Li px - 126 -1.700149 7 Li pz 66 1.651353 5 Li px + 131 -7.363123 7 Li s 73 7.218671 5 Li s + 69 -3.781502 5 Li s 127 3.758135 7 Li s + 65 -2.397341 5 Li s 123 2.405715 7 Li s + 68 -1.778233 5 Li pz 124 1.748034 7 Li px + 126 -1.702524 7 Li pz 52 -1.687013 4 H s - Vector 81 Occ=0.000000D+00 E= 3.601614D-01 - MO Center= 6.0D-02, -5.7D-01, 7.9D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.602111D-01 + MO Center= 4.1D-02, -5.8D-01, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.287670 6 Li px 101 -1.291220 6 Li pz - 13 1.159781 1 Li pz 9 -1.143811 1 Li pz - 11 -1.129805 1 Li px 7 1.120132 1 Li px - 105 1.098618 6 Li pz 103 -1.051521 6 Li px - 15 0.912271 1 Li px 128 0.897204 7 Li px + 101 1.268868 6 Li pz 99 -1.249738 6 Li px + 13 -1.178604 1 Li pz 11 1.160602 1 Li px + 9 1.070378 1 Li pz 7 -1.053301 1 Li px + 105 -1.050391 6 Li pz 103 1.035250 6 Li px + 17 0.937931 1 Li pz 15 -0.924416 1 Li px - Vector 82 Occ=0.000000D+00 E= 3.616554D-01 - MO Center= 2.7D-02, 5.4D-02, 5.7D-03, r^2= 1.0D+01 + Vector 82 Occ=0.000000D+00 E= 3.621577D-01 + MO Center= 1.5D-02, 4.4D-02, 1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -15.136870 6 Li s 14 13.911790 1 Li s - 10 4.131370 1 Li s 98 -3.755189 6 Li s - 103 2.255731 6 Li px 105 2.205672 6 Li pz - 15 2.120911 1 Li px 17 2.106784 1 Li pz - 100 -1.808726 6 Li py 12 1.785918 1 Li py + 102 -15.528635 6 Li s 14 14.432977 1 Li s + 10 4.337385 1 Li s 98 -3.999810 6 Li s + 103 2.278188 6 Li px 105 2.241895 6 Li pz + 15 2.175046 1 Li px 17 2.141127 1 Li pz + 100 -1.800197 6 Li py 12 1.761388 1 Li py - Vector 83 Occ=0.000000D+00 E= 3.682795D-01 - MO Center= 3.1D-04, 6.9D-01, 2.1D-03, r^2= 1.1D+01 + Vector 83 Occ=0.000000D+00 E= 3.686121D-01 + MO Center= 2.6D-03, 6.8D-01, 5.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.990253 1 Li s 73 -6.858258 5 Li s - 131 -6.872755 7 Li s 102 6.157064 6 Li s - 42 3.267359 3 H s 149 3.169415 8 H s - 67 -2.169372 5 Li py 125 -2.180000 7 Li py - 98 -2.119713 6 Li s 69 1.837260 5 Li s + 14 8.290018 1 Li s 73 -7.329595 5 Li s + 131 -7.335920 7 Li s 102 6.798609 6 Li s + 42 3.294771 3 H s 149 3.193843 8 H s + 98 -2.312957 6 Li s 67 -2.270300 5 Li py + 125 -2.277324 7 Li py 10 -1.976433 1 Li s - Vector 84 Occ=0.000000D+00 E= 3.866981D-01 - MO Center= -8.4D-03, -5.9D-01, -1.0D-02, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.870564D-01 + MO Center= -9.7D-03, -6.3D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 3.773280 6 Li s 14 3.189773 1 Li s - 73 -3.097795 5 Li s 131 -3.102682 7 Li s - 33 -2.948541 2 H s 53 -2.942894 4 H s - 94 -2.426358 6 Li s 6 -2.391069 1 Li s - 86 1.411086 5 Li dyy 144 1.411612 7 Li dyy + 102 3.818121 6 Li s 14 3.466923 1 Li s + 73 -3.260657 5 Li s 131 -3.258915 7 Li s + 33 -3.026643 2 H s 53 -3.027984 4 H s + 6 -2.419011 1 Li s 94 -2.402362 6 Li s + 86 1.407283 5 Li dyy 144 1.408300 7 Li dyy - Vector 85 Occ=0.000000D+00 E= 3.887322D-01 - MO Center= -2.8D-02, -7.3D-01, -3.0D-02, r^2= 1.1D+01 + Vector 85 Occ=0.000000D+00 E= 3.890790D-01 + MO Center= -2.4D-02, -7.0D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.452473 1 Li s 98 -8.406605 6 Li s - 8 3.294501 1 Li py 96 -3.164894 6 Li py - 149 -2.919783 8 H s 42 2.808546 3 H s - 11 2.450991 1 Li px 99 2.448529 6 Li px - 13 2.405434 1 Li pz 101 2.411238 6 Li pz + 10 8.418052 1 Li s 98 -8.405506 6 Li s + 8 3.353143 1 Li py 96 -3.239381 6 Li py + 149 -2.861013 8 H s 42 2.726625 3 H s + 11 2.450010 1 Li px 99 2.443717 6 Li px + 13 2.407595 1 Li pz 101 2.406514 6 Li pz - Vector 86 Occ=0.000000D+00 E= 3.968389D-01 - MO Center= 4.6D-03, 4.3D-01, 6.9D-03, r^2= 1.0D+01 + Vector 86 Occ=0.000000D+00 E= 3.961389D-01 + MO Center= 6.5D-03, 4.4D-01, 8.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.823186 5 Li px 126 -1.793926 7 Li pz - 124 -1.765427 7 Li px 68 1.738901 5 Li pz - 116 1.366035 6 Li dyz 113 -1.338317 6 Li dxy - 28 -1.313135 1 Li dyz 25 1.297296 1 Li dxy - 97 1.252693 6 Li pz 95 -1.232668 6 Li px + 66 1.795709 5 Li px 124 -1.762009 7 Li px + 126 -1.767519 7 Li pz 68 1.733455 5 Li pz + 116 1.345464 6 Li dyz 28 -1.316105 1 Li dyz + 113 -1.322403 6 Li dxy 25 1.297030 1 Li dxy + 97 1.223975 6 Li pz 95 -1.203968 6 Li px - Vector 87 Occ=0.000000D+00 E= 4.016082D-01 - MO Center= -6.5D-03, -2.1D-01, -9.1D-03, r^2= 1.1D+01 + Vector 87 Occ=0.000000D+00 E= 4.011669D-01 + MO Center= -6.2D-03, -2.0D-01, -6.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.447450 2 H s 52 -6.437142 4 H s - 9 -2.323496 1 Li pz 7 2.281855 1 Li px - 97 -2.223685 6 Li pz 95 2.190510 6 Li px - 33 -1.890509 2 H s 53 1.894918 4 H s - 85 -1.252692 5 Li dxz 143 1.246866 7 Li dxz + 32 6.238692 2 H s 52 -6.241900 4 H s + 9 -2.253467 1 Li pz 7 2.218359 1 Li px + 97 -2.200529 6 Li pz 95 2.164538 6 Li px + 33 -2.077386 2 H s 53 2.075412 4 H s + 85 -1.228263 5 Li dxz 143 1.224366 7 Li dxz - Vector 88 Occ=0.000000D+00 E= 4.133281D-01 - MO Center= 1.6D-02, -6.3D-01, 1.1D-02, r^2= 1.1D+01 + Vector 88 Occ=0.000000D+00 E= 4.130755D-01 + MO Center= 9.4D-03, -6.5D-01, 6.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.665281 6 Li s 149 -3.445822 8 H s - 42 3.273590 3 H s 10 -3.113735 1 Li s - 14 -2.109130 1 Li s 150 1.935365 8 H s - 102 1.896356 6 Li s 43 -1.577901 3 H s - 27 1.239924 1 Li dyy 66 1.218121 5 Li px + 98 3.676336 6 Li s 149 -3.394716 8 H s + 10 -3.249741 1 Li s 42 3.258759 3 H s + 14 -2.105040 1 Li s 102 1.941359 6 Li s + 150 1.857755 8 H s 43 -1.576888 3 H s + 27 1.230320 1 Li dyy 66 1.184682 5 Li px - Vector 89 Occ=0.000000D+00 E= 4.178044D-01 - MO Center= -1.6D-02, -4.1D-01, -1.7D-02, r^2= 8.7D+00 + Vector 89 Occ=0.000000D+00 E= 4.186683D-01 + MO Center= -1.6D-02, -4.6D-01, -1.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.466465 5 Li s 131 -4.467254 7 Li s - 32 -3.867707 2 H s 52 3.873190 4 H s - 33 -3.757750 2 H s 53 3.746451 4 H s - 67 1.812878 5 Li py 125 -1.810306 7 Li py - 86 -1.478181 5 Li dyy 144 1.469352 7 Li dyy + 73 -4.504617 5 Li s 131 4.518027 7 Li s + 32 4.099199 2 H s 52 -4.111750 4 H s + 33 3.702494 2 H s 53 -3.698671 4 H s + 67 -1.762127 5 Li py 125 1.755287 7 Li py + 86 1.445739 5 Li dyy 144 -1.430854 7 Li dyy - Vector 90 Occ=0.000000D+00 E= 4.222972D-01 - MO Center= -1.1D-02, 3.1D-01, -8.8D-03, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.219145D-01 + MO Center= -6.9D-03, 3.3D-01, -6.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.746392 5 Li s 127 11.736931 7 Li s - 10 -7.525062 1 Li s 98 -7.313995 6 Li s - 43 -5.485546 3 H s 150 -5.218323 8 H s - 130 -2.402021 7 Li pz 70 -2.359625 5 Li px - 72 2.323811 5 Li pz 100 -2.282960 6 Li py + 69 11.683308 5 Li s 127 11.673608 7 Li s + 10 -7.452196 1 Li s 98 -7.253850 6 Li s + 43 -5.454003 3 H s 150 -5.236092 8 H s + 130 -2.396926 7 Li pz 70 -2.353091 5 Li px + 72 2.318965 5 Li pz 128 2.288327 7 Li px - Vector 91 Occ=0.000000D+00 E= 4.331695D-01 - MO Center= -1.7D-02, -1.9D-01, -1.6D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.337066D-01 + MO Center= -1.1D-02, -2.1D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -2.698323 5 Li s 127 -2.702527 7 Li s - 10 2.653610 1 Li s 98 2.587116 6 Li s - 42 -2.248624 3 H s 149 -2.188444 8 H s - 14 -2.137242 1 Li s 73 2.114041 5 Li s - 131 2.123481 7 Li s 102 -1.998005 6 Li s + 10 2.497387 1 Li s 69 -2.494432 5 Li s + 127 -2.495019 7 Li s 98 2.474960 6 Li s + 42 -2.250800 3 H s 149 -2.196533 8 H s + 14 -2.039547 1 Li s 73 2.027356 5 Li s + 131 2.027386 7 Li s 102 -1.920013 6 Li s - Vector 92 Occ=0.000000D+00 E= 4.371855D-01 - MO Center= -1.6D-02, -7.9D-01, -2.0D-02, r^2= 1.1D+01 + Vector 92 Occ=0.000000D+00 E= 4.373291D-01 + MO Center= -1.4D-02, -7.9D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 3.323019 6 Li pz 9 -3.280652 1 Li pz - 95 -3.267513 6 Li px 7 3.225311 1 Li px - 116 2.120646 6 Li dyz 113 -2.074795 6 Li dxy - 28 -1.990284 1 Li dyz 25 1.979091 1 Li dxy - 142 1.639405 7 Li dxy 87 -1.623043 5 Li dyz + 97 3.326790 6 Li pz 9 -3.295986 1 Li pz + 95 -3.273039 6 Li px 7 3.242958 1 Li px + 116 2.123292 6 Li dyz 113 -2.074651 6 Li dxy + 28 -1.982164 1 Li dyz 25 1.968069 1 Li dxy + 142 1.632545 7 Li dxy 29 -1.607705 1 Li dzz - Vector 93 Occ=0.000000D+00 E= 4.568927D-01 - MO Center= 9.5D-03, 5.7D-01, 7.9D-03, r^2= 1.0D+01 + Vector 93 Occ=0.000000D+00 E= 4.567345D-01 + MO Center= 8.0D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.758534 3 H s 150 -4.550278 8 H s - 8 3.242224 1 Li py 96 -3.236251 6 Li py - 42 -2.708020 3 H s 149 2.457640 8 H s - 115 -2.081462 6 Li dyy 27 1.974510 1 Li dyy - 114 1.640468 6 Li dxz 28 1.547329 1 Li dyz + 43 4.783382 3 H s 150 -4.609637 8 H s + 8 3.177064 1 Li py 96 -3.166869 6 Li py + 42 -2.817903 3 H s 149 2.641629 8 H s + 115 -2.079736 6 Li dyy 27 1.976277 1 Li dyy + 98 1.629343 6 Li s 114 1.573912 6 Li dxz - Vector 94 Occ=0.000000D+00 E= 4.571209D-01 - MO Center= 2.3D-03, -2.0D-01, 3.7D-03, r^2= 1.2D+01 + Vector 94 Occ=0.000000D+00 E= 4.580334D-01 + MO Center= -6.1D-04, -2.0D-01, -1.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.985165 5 Li s 131 -4.981849 7 Li s - 32 4.399160 2 H s 52 -4.396194 4 H s - 67 -3.605848 5 Li py 125 3.592608 7 Li py - 69 -3.068659 5 Li s 127 3.082550 7 Li s - 86 2.575595 5 Li dyy 144 -2.567235 7 Li dyy + 73 4.718826 5 Li s 131 -4.715892 7 Li s + 32 4.482023 2 H s 52 -4.482118 4 H s + 67 -3.646108 5 Li py 125 3.631755 7 Li py + 69 -2.978016 5 Li s 127 2.976106 7 Li s + 86 2.604542 5 Li dyy 144 -2.593073 7 Li dyy - Vector 95 Occ=0.000000D+00 E= 4.737103D-01 - MO Center= -1.4D-02, -7.6D-01, -1.9D-02, r^2= 1.0D+01 + Vector 95 Occ=0.000000D+00 E= 4.737567D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 5.336908 2 H s 52 5.334999 4 H s - 33 -3.770106 2 H s 53 -3.775475 4 H s - 10 3.329364 1 Li s 98 3.293443 6 Li s - 14 -3.098953 1 Li s 102 -3.014604 6 Li s - 73 2.979460 5 Li s 131 2.984017 7 Li s + 32 5.338539 2 H s 52 5.342722 4 H s + 33 -3.762689 2 H s 53 -3.761701 4 H s + 10 3.372308 1 Li s 98 3.332577 6 Li s + 14 -2.996407 1 Li s 102 -2.940229 6 Li s + 73 2.892912 5 Li s 131 2.893214 7 Li s - Vector 96 Occ=0.000000D+00 E= 4.821914D-01 - MO Center= 6.0D-03, 8.3D-02, 6.6D-03, r^2= 8.7D+00 + Vector 96 Occ=0.000000D+00 E= 4.845708D-01 + MO Center= 5.5D-03, 7.7D-02, 5.9D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.077676 1 Li s 102 -7.093552 6 Li s - 149 4.471344 8 H s 42 -4.416954 3 H s - 43 3.117214 3 H s 150 -2.976895 8 H s - 6 2.712963 1 Li s 94 -2.670428 6 Li s - 10 2.645905 1 Li s 114 -2.512640 6 Li dxz + 14 7.080467 1 Li s 102 -7.094489 6 Li s + 149 4.384605 8 H s 42 -4.343623 3 H s + 43 3.034195 3 H s 150 -2.926859 8 H s + 6 2.757518 1 Li s 94 -2.732723 6 Li s + 10 2.673177 1 Li s 8 -2.518797 1 Li py - Vector 97 Occ=0.000000D+00 E= 5.216130D-01 - MO Center= 1.4D-02, 3.5D-01, 1.6D-02, r^2= 1.1D+01 + Vector 97 Occ=0.000000D+00 E= 5.199135D-01 + MO Center= 1.1D-02, 3.6D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -4.634209 6 Li s 73 4.258413 5 Li s - 131 4.260213 7 Li s 67 4.222926 5 Li py - 125 4.195686 7 Li py 14 -3.864111 1 Li s - 96 3.506614 6 Li py 8 3.182928 1 Li py - 86 -2.628811 5 Li dyy 126 2.633976 7 Li pz + 102 -4.328924 6 Li s 67 4.149870 5 Li py + 125 4.123101 7 Li py 73 4.058424 5 Li s + 131 4.057292 7 Li s 14 -3.762521 1 Li s + 96 3.436485 6 Li py 8 3.163862 1 Li py + 126 2.657694 7 Li pz 86 -2.616717 5 Li dyy + + Vector 98 Occ=0.000000D+00 E= 5.653201D-01 + MO Center= -1.5D-02, -8.6D-01, -1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.576186 1 Li s 102 -20.435556 6 Li s + 7 -6.777684 1 Li px 9 -6.680916 1 Li pz + 95 -6.657910 6 Li px 97 -6.539456 6 Li pz + 6 -6.070014 1 Li s 94 6.046384 6 Li s + 26 -3.900942 1 Li dxz 114 3.797265 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.137302D-01 + MO Center= 5.5D-03, 3.6D-01, 7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.647853 5 Li s 131 -11.651703 7 Li s + 126 -4.094652 7 Li pz 66 4.012351 5 Li px + 68 -3.934225 5 Li pz 124 3.888989 7 Li px + 67 3.627143 5 Li py 125 -3.587298 7 Li py + 143 -2.788797 7 Li dxz 85 2.772545 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.592066D-01 + MO Center= -4.0D-03, 2.0D-02, -3.8D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.241292 1 Li s 102 9.044643 6 Li s + 73 -8.939476 5 Li s 131 -8.936283 7 Li s + 65 4.445514 5 Li s 123 4.446177 7 Li s + 96 -4.021071 6 Li py 8 -3.871075 1 Li py + 126 -3.250369 7 Li pz 66 -3.194542 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.723257D-01 + MO Center= 2.7D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.431936 2 H s 52 -3.433292 4 H s + 67 -2.521241 5 Li py 125 2.508912 7 Li py + 73 -2.403810 5 Li s 131 2.402226 7 Li s + 86 1.653709 5 Li dyy 144 -1.638095 7 Li dyy + 145 -1.601638 7 Li dyz 84 1.569674 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.031673D-01 + MO Center= 6.0D-03, 2.1D-01, 7.2D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.029698 1 Li s 94 2.986736 6 Li s + 42 2.565180 3 H s 149 2.471452 8 H s + 126 1.841755 7 Li pz 68 -1.831138 5 Li pz + 66 1.814037 5 Li px 102 1.821740 6 Li s + 124 -1.800925 7 Li px 69 -1.771040 5 Li s + + Vector 103 Occ=0.000000D+00 E= 8.340668D-01 + MO Center= -1.3D-03, 3.4D-01, 4.4D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.789862 6 Li pz 95 -0.778289 6 Li px + 9 -0.768976 1 Li pz 7 0.757181 1 Li px + 24 0.623174 1 Li dxx 29 -0.624458 1 Li dzz + 112 0.585707 6 Li dxx 49 -0.580299 3 H pz + 117 -0.581247 6 Li dzz 47 0.570738 3 H px + + Vector 104 Occ=0.000000D+00 E= 8.579900D-01 + MO Center= -7.3D-03, -6.7D-01, -1.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.197733 6 Li s 98 -2.161003 6 Li s + 10 2.090428 1 Li s 14 -2.085768 1 Li s + 94 1.461668 6 Li s 6 -1.423998 1 Li s + 43 -1.323472 3 H s 150 1.283521 8 H s + 115 -1.125292 6 Li dyy 27 1.058039 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.581178D-01 + MO Center= 6.7D-03, -6.5D-01, 4.4D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.312184 2 H s 52 -2.312744 4 H s + 97 -0.840745 6 Li pz 95 0.826625 6 Li px + 9 -0.770016 1 Li pz 7 0.757171 1 Li px + 69 0.755626 5 Li s 127 -0.755143 7 Li s + 117 0.712091 6 Li dzz 112 -0.708426 6 Li dxx + + Vector 106 Occ=0.000000D+00 E= 8.818617D-01 + MO Center= -9.9D-03, 8.0D-02, -9.2D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.826690 1 Li pz 24 0.821824 1 Li dxx + 29 -0.825541 1 Li dzz 7 0.812090 1 Li px + 112 0.766294 6 Li dxx 117 -0.766248 6 Li dzz + 97 0.747566 6 Li pz 95 -0.734511 6 Li px + 49 0.549362 3 H pz 156 -0.544719 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.145696D-01 + MO Center= 2.2D-02, 1.0D+00, 2.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.407144 1 Li s 102 3.368603 6 Li s + 73 -3.333112 5 Li s 131 -3.332614 7 Li s + 43 -2.043709 3 H s 150 -1.984089 8 H s + 69 1.545010 5 Li s 127 1.545788 7 Li s + 10 -1.452787 1 Li s 33 1.440294 2 H s + + Vector 108 Occ=0.000000D+00 E= 9.507186D-01 + MO Center= -8.8D-03, -3.9D-01, -9.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.844746 2 H s 52 -4.848377 4 H s + 65 2.037790 5 Li s 123 -2.040711 7 Li s + 33 -1.978893 2 H s 53 1.983714 4 H s + 67 -1.392280 5 Li py 125 1.382242 7 Li py + 143 1.200729 7 Li dxz 85 -1.194360 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.597799D-01 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.153113 6 Li s 14 13.078658 1 Li s + 42 2.707056 3 H s 149 -2.665375 8 H s + 7 -2.307101 1 Li px 9 -2.276608 1 Li pz + 95 -2.232778 6 Li px 97 -2.187979 6 Li pz + 96 1.667870 6 Li py 15 1.560611 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.684203D-01 + MO Center= -1.1D-02, -5.4D-01, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.031160 5 Li s 127 -2.030484 7 Li s + 94 1.874732 6 Li s 6 1.856963 1 Li s + 102 -1.228145 6 Li s 33 1.199689 2 H s + 53 1.195235 4 H s 73 1.168082 5 Li s + 131 1.168940 7 Li s 14 -0.998886 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.056067D+00 + MO Center= 1.8D-03, -1.3D-01, 1.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.809391 2 H s 52 4.810662 4 H s + 65 -3.387493 5 Li s 123 -3.386389 7 Li s + 69 2.863795 5 Li s 127 2.863729 7 Li s + 10 -2.648516 1 Li s 98 -2.646326 6 Li s + 149 1.693986 8 H s 42 1.662376 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.090886D+00 + MO Center= -1.4D-02, -8.6D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.890145 5 Li s 127 1.890403 7 Li s + 98 -1.523003 6 Li s 10 -1.498433 1 Li s + 65 1.320704 5 Li s 123 1.320032 7 Li s + 108 -1.206977 6 Li dxz 20 -1.180710 1 Li dxz + 43 -1.037937 3 H s 150 -1.003718 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.114971D+00 + MO Center= 1.4D-02, 6.2D-01, 1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.917603 1 Li s 102 -6.804567 6 Li s + 41 2.949365 3 H s 148 -2.962209 8 H s + 6 2.635457 1 Li s 94 -2.620262 6 Li s + 10 1.626308 1 Li s 98 -1.624379 6 Li s + 149 -1.504920 8 H s 42 1.456940 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145127D+00 + MO Center= 8.2D-04, -6.2D-01, -1.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.720476 1 Li dyz 110 0.711193 6 Li dyz + 19 0.705664 1 Li dxy 107 -0.703442 6 Li dxy + 116 -0.506662 6 Li dyz 28 0.499586 1 Li dyz + 113 0.500085 6 Li dxy 25 -0.490258 1 Li dxy + 136 -0.487811 7 Li dxy 81 0.481785 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.159540D+00 + MO Center= 4.8D-02, 2.7D-01, 4.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.908741 1 Li s 102 -4.449734 6 Li s + 98 -2.735048 6 Li s 10 2.322437 1 Li s + 94 -1.816986 6 Li s 41 -1.293546 3 H s + 148 1.273934 8 H s 6 1.191570 1 Li s + 115 1.087977 6 Li dyy 27 -0.978670 1 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.161034D+00 + MO Center= -4.6D-02, -5.5D-03, -4.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.957838 1 Li s 94 3.721269 6 Li s + 102 -3.648326 6 Li s 73 3.335721 5 Li s + 131 3.332694 7 Li s 65 -3.077206 5 Li s + 123 -3.070209 7 Li s 14 -3.022731 1 Li s + 10 2.729264 1 Li s 98 2.316888 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163567D+00 + MO Center= -2.0D-02, -2.6D-02, -1.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.966387 5 Li s 123 -4.969577 7 Li s + 69 2.528153 5 Li s 127 -2.530820 7 Li s + 73 -2.063444 5 Li s 131 2.067662 7 Li s + 88 -1.380008 5 Li dzz 141 1.386840 7 Li dxx + 83 -1.368020 5 Li dxx 146 1.357195 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196915D+00 + MO Center= 4.5D-03, -1.8D-01, 3.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.060757 6 Li dyz 113 -1.039732 6 Li dxy + 28 -1.009941 1 Li dyz 9 -0.999220 1 Li pz + 25 0.998865 1 Li dxy 97 1.000455 6 Li pz + 7 0.983862 1 Li px 95 -0.984305 6 Li px + 142 0.869262 7 Li dxy 87 -0.859507 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216206D+00 + MO Center= 2.4D-03, 2.3D-01, 4.2D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.742090 2 H s 53 -1.744979 4 H s + 32 1.388530 2 H s 52 -1.389497 4 H s + 126 -1.157439 7 Li pz 68 -1.149991 5 Li pz + 66 1.136035 5 Li px 124 1.134081 7 Li px + 143 -1.077825 7 Li dxz 85 1.070671 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.234975D+00 + MO Center= -1.3D-02, 4.2D-01, -1.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.145367 5 Li s 127 5.144442 7 Li s + 65 3.205176 5 Li s 123 3.205104 7 Li s + 10 -2.804289 1 Li s 43 -2.687467 3 H s + 98 -2.588569 6 Li s 150 -2.576149 8 H s + 32 2.183647 2 H s 52 2.184677 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.236312D+00 + MO Center= 2.4D-04, -9.5D-01, -4.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.042554 6 Li s 14 6.859496 1 Li s + 94 3.707449 6 Li s 6 -3.673402 1 Li s + 98 3.077309 6 Li s 10 -2.802257 1 Li s + 95 -1.764769 6 Li px 7 -1.724297 1 Li px + 97 -1.727248 6 Li pz 9 -1.703962 1 Li pz + + Vector 122 Occ=0.000000D+00 E= 1.274688D+00 + MO Center= -1.1D-02, -2.0D-01, -1.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.285690 2 H s 53 2.285009 4 H s + 14 1.533882 1 Li s 32 -1.464770 2 H s + 52 -1.463742 4 H s 10 -1.436706 1 Li s + 98 -1.334404 6 Li s 73 -1.302466 5 Li s + 131 -1.303337 7 Li s 94 1.115137 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.278152D+00 + MO Center= 2.7D-02, 8.0D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.598872 5 Li dxx 82 -0.596838 5 Li dzz + 135 0.598378 7 Li dxx 140 -0.594542 7 Li dzz + 156 -0.574397 8 H pz 154 0.566922 8 H px + 49 0.540346 3 H pz 47 -0.534027 3 H px + 78 -0.263663 5 Li dxy 139 0.262152 7 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.293565D+00 + MO Center= -1.0D-02, 2.7D-01, -8.5D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.562577 5 Li s 123 -1.562957 7 Li s + 79 -0.945578 5 Li dxz 137 0.940496 7 Li dxz + 69 -0.875632 5 Li s 127 0.874313 7 Li s + 33 -0.796775 2 H s 53 0.796495 4 H s + 32 0.715962 2 H s 52 -0.716563 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.305015D+00 + MO Center= -1.2D-03, -4.8D-01, -3.7D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.555928 1 Li s 102 -3.553944 6 Li s + 94 1.703291 6 Li s 6 -1.603671 1 Li s + 96 1.081251 6 Li py 8 -1.019247 1 Li py + 10 -0.679719 1 Li s 7 -0.665981 1 Li px + 9 -0.661290 1 Li pz 95 -0.641492 6 Li px + + Vector 126 Occ=0.000000D+00 E= 1.347155D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.346947 1 Li s 94 -6.360360 6 Li s + 115 2.329732 6 Li dyy 27 -2.281903 1 Li dyy + 98 -1.831990 6 Li s 10 1.801393 1 Li s + 114 -1.566016 6 Li dxz 26 1.518977 1 Li dxz + 29 -1.422108 1 Li dzz 117 1.403146 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.380481D+00 + MO Center= -2.5D-03, -6.5D-01, -6.7D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.612840 6 Li dxx 18 0.609034 1 Li dxx + 23 -0.610625 1 Li dzz 111 -0.611243 6 Li dzz + 37 -0.498721 2 H px 78 0.498665 5 Li dxy + 57 0.491479 4 H px 59 0.491100 4 H pz + 139 -0.491044 7 Li dyz 136 -0.487675 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.401799D+00 + MO Center= -3.7D-03, -1.3D-01, -2.2D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.265138 1 Li s 14 -1.263215 1 Li s + 73 1.213639 5 Li s 94 1.218742 6 Li s + 102 -1.217440 6 Li s 131 1.218141 7 Li s + 32 -0.999815 2 H s 52 -0.999583 4 H s + 98 -0.973032 6 Li s 10 -0.955491 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.444590D+00 + MO Center= -2.0D-03, 1.2D+00, 4.5D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.528849 3 H s 148 -5.446078 8 H s + 150 2.621929 8 H s 154 2.613907 8 H px + 47 2.590822 3 H px 156 2.573387 8 H pz + 49 2.548605 3 H pz 43 -2.380925 3 H s + 149 -2.039669 8 H s 42 2.020269 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.448512D+00 + MO Center= -8.8D-03, -2.3D-01, -1.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.141642 5 Li s 131 -4.140988 7 Li s + 65 1.644699 5 Li s 123 -1.646228 7 Li s + 33 -1.456075 2 H s 53 1.456412 4 H s + 86 -1.044887 5 Li dyy 144 1.038533 7 Li dyy + 146 0.951581 7 Li dzz 83 -0.937164 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.448964D+00 + MO Center= 2.5D-02, -3.0D-01, 2.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.452399 1 Li s 94 3.367827 6 Li s + 65 2.863915 5 Li s 123 2.865437 7 Li s + 69 -1.693343 5 Li s 127 -1.693042 7 Li s + 10 1.497789 1 Li s 102 -1.494940 6 Li s + 83 -1.454523 5 Li dxx 146 -1.457521 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.472883D+00 + MO Center= -7.6D-03, -2.9D-01, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.605478 5 Li s 123 -2.597115 7 Li s + 73 1.590953 5 Li s 131 -1.587148 7 Li s + 83 -1.222949 5 Li dxx 146 1.223594 7 Li dzz + 88 -1.213712 5 Li dzz 141 1.207582 7 Li dxx + 86 -1.174321 5 Li dyy 144 1.167893 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.571225D+00 + MO Center= -1.3D-03, 1.3D-01, 2.6D-06, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.250548 5 Li s 123 13.255528 7 Li s + 6 10.502036 1 Li s 94 10.445494 6 Li s + 86 -4.832084 5 Li dyy 144 -4.832449 7 Li dyy + 83 -4.485679 5 Li dxx 88 -4.498812 5 Li dzz + 141 -4.494293 7 Li dxx 146 -4.495078 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635412D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.486762 5 Li s 123 -16.485402 7 Li s + 86 -6.606143 5 Li dyy 144 6.595629 7 Li dyy + 83 -6.292645 5 Li dxx 146 6.312340 7 Li dzz + 88 -6.269869 5 Li dzz 141 6.259017 7 Li dxx + 61 -3.097914 5 Li s 73 3.095843 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.676416D+00 + MO Center= -1.1D-03, -5.8D-01, -3.9D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.223069 6 Li s 6 14.049508 1 Li s + 65 -8.871908 5 Li s 123 -8.871577 7 Li s + 115 -5.872385 6 Li dyy 27 -5.716004 1 Li dyy + 112 -5.521167 6 Li dxx 117 -5.517706 6 Li dzz + 24 -5.468697 1 Li dxx 29 -5.473338 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.699135D+00 + MO Center= -3.1D-02, -1.2D+00, -3.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.090051 1 Li s 102 -15.065765 6 Li s + 6 13.916953 1 Li s 94 -13.762784 6 Li s + 24 -6.635836 1 Li dxx 29 -6.613159 1 Li dzz + 112 6.554034 6 Li dxx 117 6.525861 6 Li dzz + 27 -6.047407 1 Li dyy 115 6.032548 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.246053D+00 + MO Center= 4.4D-02, 1.6D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.107281 8 H s 41 5.069759 3 H s + 149 2.530780 8 H s 42 -2.502677 3 H s + 94 1.947580 6 Li s 6 -1.878594 1 Li s + 14 1.830778 1 Li s 102 -1.778414 6 Li s + 150 -1.607711 8 H s 43 1.577309 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.351699D+00 + MO Center= 2.7D-02, 1.4D+00, 3.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.034444 3 H s 149 1.939830 8 H s + 69 1.793366 5 Li s 127 1.793644 7 Li s + 41 -1.577095 3 H s 43 -1.506282 3 H s + 148 -1.434543 8 H s 150 -1.440516 8 H s + 6 -1.379888 1 Li s 94 -1.330906 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.468612D+00 + MO Center= -2.4D-02, -7.3D-01, -7.0D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.438791 2 H s 52 -2.399752 4 H s + 102 2.279894 6 Li s 73 -2.234177 5 Li s + 14 2.219674 1 Li s 131 -2.212448 7 Li s + 31 2.142521 2 H s 51 2.116900 4 H s + 33 1.607359 2 H s 53 1.593659 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.476140D+00 + MO Center= -6.2D-03, -8.3D-01, -3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.316692 4 H s 32 3.286982 2 H s + 51 2.161798 4 H s 31 -2.135997 2 H s + 131 -1.809439 7 Li s 73 1.783690 5 Li s + 50 -1.177700 4 H s 30 1.163801 2 H s + 53 1.123253 4 H s 33 -1.104681 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.235230D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.869176 1 Li s 73 -1.765458 5 Li s + 131 -1.765727 7 Li s 69 1.691518 5 Li s + 127 1.691589 7 Li s 102 1.663634 6 Li s + 10 -1.288394 1 Li s 98 -1.279359 6 Li s + 43 -1.115562 3 H s 150 -1.068517 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.466247D+00 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.582578 1 Li s 94 -1.565350 6 Li s + 14 -1.487878 1 Li s 102 1.485602 6 Li s + 98 0.988402 6 Li s 10 -0.968171 1 Li s + 34 -0.657987 2 H px 54 -0.658132 4 H px + 36 -0.647956 2 H pz 56 -0.646944 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.486681D+00 + MO Center= -1.7D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665394 2 H px 54 -0.664599 4 H px + 36 0.653405 2 H pz 56 -0.655111 4 H pz + 37 -0.600808 2 H px 57 0.599723 4 H px + 39 -0.589588 2 H pz 59 0.591545 4 H pz + 97 0.580355 6 Li pz 9 -0.575175 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528736D+00 + MO Center= -2.1D-02, -9.1D-01, -1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.411936 5 Li s 123 -1.416117 7 Li s + 73 -0.976439 5 Li s 131 0.978079 7 Li s + 35 -0.851727 2 H py 55 0.851045 4 H py + 38 0.836007 2 H py 58 -0.835741 4 H py + 67 -0.584110 5 Li py 125 0.584232 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.535271D+00 + MO Center= -4.5D-03, -4.6D-01, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.077092 5 Li s 123 -1.070484 7 Li s + 32 1.038341 2 H s 52 1.039419 4 H s + 35 -0.846381 2 H py 55 -0.850194 4 H py + 42 -0.831445 3 H s 149 -0.821862 8 H s + 58 0.794815 4 H py 38 0.790498 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.596096D+00 + MO Center= -1.7D-02, -6.9D-01, -1.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.689826 2 H s 52 -1.686378 4 H s + 65 1.115399 5 Li s 123 -1.109721 7 Li s + 56 0.593597 4 H pz 34 -0.586172 2 H px + 36 0.578038 2 H pz 54 -0.566881 4 H px + 59 -0.521830 4 H pz 37 0.515650 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.599576D+00 + MO Center= 3.7D-03, -9.1D-02, -4.8D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.639099 1 Li s 94 1.605501 6 Li s + 73 0.963498 5 Li s 131 0.961999 7 Li s + 14 -0.954453 1 Li s 102 -0.945543 6 Li s + 42 0.811032 3 H s 123 -0.811486 7 Li s + 65 -0.804446 5 Li s 149 0.804506 8 H s + + Vector 148 Occ=0.000000D+00 E= 3.661542D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.352395 5 Li s 123 -1.352465 7 Li s + 32 0.648406 2 H s 52 -0.649046 4 H s + 46 -0.632134 3 H pz 153 -0.634478 8 H pz + 44 0.622339 3 H px 151 0.624700 8 H px + 49 0.542588 3 H pz 156 0.542482 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.804998D+00 + MO Center= 8.8D-03, 3.9D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.280026 2 H s 52 2.279863 4 H s + 69 1.376678 5 Li s 127 1.376585 7 Li s + 42 1.229989 3 H s 149 1.221751 8 H s + 98 -0.900609 6 Li s 10 -0.882527 1 Li s + 43 -0.880534 3 H s 150 -0.855648 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.864817D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672242 3 H pz 153 0.668980 8 H pz + 44 0.661846 3 H px 151 -0.658750 8 H px + 49 0.630375 3 H pz 156 -0.627025 8 H pz + 47 -0.620825 3 H px 154 0.617377 8 H px + 124 0.147622 7 Li px 68 -0.145671 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.869262D+00 + MO Center= 4.0D-02, 1.6D+00, 4.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.279866 6 Li s 14 4.197455 1 Li s + 152 -0.938411 8 H py 42 0.931010 3 H s + 45 0.926998 3 H py 94 0.928040 6 Li s + 149 -0.925844 8 H s 6 -0.870677 1 Li s + 48 -0.867425 3 H py 155 0.857709 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.293057D+00 + MO Center= -2.7D-04, -8.5D-03, 8.7D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.437971 5 Li s 123 2.439639 7 Li s + 94 -1.681238 6 Li s 6 -1.662222 1 Li s + 60 -0.885043 5 Li s 118 -0.885682 7 Li s + 61 0.771941 5 Li s 119 0.772506 7 Li s + 1 0.742958 1 Li s 89 0.744909 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333996D+00 + MO Center= -2.3D-02, -1.2D+00, -2.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.338122 1 Li s 94 -3.331389 6 Li s + 14 -2.106227 1 Li s 102 2.101658 6 Li s + 1 -1.165673 1 Li s 89 1.164533 6 Li s + 98 1.061903 6 Li s 2 1.056301 1 Li s + 10 -1.051411 1 Li s 90 -1.055531 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.338465D+00 + MO Center= 1.4D-02, 8.3D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.087303 5 Li s 123 -3.085928 7 Li s + 60 -1.148546 5 Li s 118 1.148196 7 Li s + 61 0.987333 5 Li s 119 -0.987062 7 Li s + 80 -0.723115 5 Li dyy 138 0.722784 7 Li dyy + 77 -0.694174 5 Li dxx 82 -0.695647 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398892D+00 + MO Center= -7.8D-03, -4.0D-01, -9.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.497700 1 Li s 94 2.491075 6 Li s + 65 2.078582 5 Li s 123 2.078008 7 Li s + 1 -0.877345 1 Li s 89 -0.877143 6 Li s + 60 -0.725923 5 Li s 118 -0.725744 7 Li s + 115 -0.701952 6 Li dyy 2 0.697507 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.729660D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.751782 3 H s 148 -1.753849 8 H s + 42 1.370478 3 H s 149 -1.371410 8 H s + 102 1.103308 6 Li s 47 1.093518 3 H px + 154 1.097656 8 H px 14 -1.082592 1 Li s + 49 1.075900 3 H pz 156 1.080859 8 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 1 Occ=1.000000D+00 E=-2.283476D+00 - MO Center= -1.1D+00, 8.1D-01, 1.2D+00, r^2= 8.6D-01 + Vector 1 Occ=1.000000D+00 E=-2.284099D+00 + MO Center= -2.3D-01, 8.2D-01, 2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.602271 7 Li s 119 0.389184 7 Li s - 60 0.150311 5 Li s + 118 0.478547 7 Li s 60 0.395277 5 Li s + 119 0.309648 7 Li s 61 0.255962 5 Li s + 123 0.055029 7 Li s 65 0.043737 5 Li s + 144 -0.039129 7 Li dyy 146 -0.038149 7 Li dzz + 141 -0.037875 7 Li dxx 86 -0.031327 5 Li dyy - Vector 2 Occ=1.000000D+00 E=-2.283411D+00 - MO Center= 1.1D+00, 8.2D-01, -1.1D+00, r^2= 8.6D-01 + Vector 2 Occ=1.000000D+00 E=-2.284071D+00 + MO Center= 2.6D-01, 8.2D-01, -2.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.602346 5 Li s 61 0.388832 5 Li s - 118 -0.150617 7 Li s + 60 0.478738 5 Li s 118 -0.395508 7 Li s + 61 0.308760 5 Li s 119 -0.254886 7 Li s + 65 0.063945 5 Li s 123 -0.054549 7 Li s + 86 -0.044668 5 Li dyy 83 -0.040489 5 Li dxx + 88 -0.040181 5 Li dzz 144 0.037831 7 Li dyy - Vector 3 Occ=1.000000D+00 E=-2.267924D+00 - MO Center= -4.6D-01, -1.2D+00, -4.6D-01, r^2= 1.5D+00 + Vector 3 Occ=1.000000D+00 E=-2.266921D+00 + MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.530231 1 Li s 2 0.342606 1 Li s - 89 0.321412 6 Li s 90 0.209007 6 Li s + 1 0.476145 1 Li s 89 0.397045 6 Li s + 2 0.308070 1 Li s 90 0.257460 6 Li s + 6 0.067694 1 Li s 94 0.061614 6 Li s + 24 -0.041381 1 Li dxx 29 -0.041381 1 Li dzz + 27 -0.040677 1 Li dyy 115 -0.034065 6 Li dyy - Vector 4 Occ=1.000000D+00 E=-2.267270D+00 - MO Center= 4.1D-01, -1.2D+00, 4.0D-01, r^2= 1.5D+00 + Vector 4 Occ=1.000000D+00 E=-2.266306D+00 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.530850 6 Li s 90 0.340363 6 Li s - 1 -0.322427 1 Li s 2 -0.205417 1 Li s - 102 0.201812 6 Li s 14 -0.200005 1 Li s + 89 0.476919 6 Li s 1 -0.397968 1 Li s + 90 0.305337 6 Li s 2 -0.254236 1 Li s + 14 -0.207644 1 Li s 102 0.208062 6 Li s + 98 0.069157 6 Li s 10 -0.064042 1 Li s + 112 -0.049012 6 Li dxx 117 -0.048664 6 Li dzz - Vector 5 Occ=1.000000D+00 E=-6.552302D-01 - MO Center= 3.8D-02, 1.6D+00, 4.6D-02, r^2= 8.9D-01 + Vector 5 Occ=1.000000D+00 E=-6.545809D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.243138 3 H s 148 0.243274 8 H s - 40 0.191334 3 H s 147 0.191250 8 H s - 42 0.184668 3 H s 149 0.183448 8 H s + 41 0.242927 3 H s 148 0.243010 8 H s + 40 0.191295 3 H s 147 0.191202 8 H s + 42 0.185137 3 H s 149 0.183985 8 H s + 69 0.079822 5 Li s 127 0.079821 7 Li s + 65 0.077769 5 Li s 123 0.077766 7 Li s - Vector 6 Occ=1.000000D+00 E=-4.681488D-01 - MO Center= -1.7D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 + Vector 6 Occ=1.000000D+00 E=-4.679792D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.242721 2 H s 52 0.242559 4 H s - 31 0.185139 2 H s 51 0.185004 4 H s - 6 0.173101 1 Li s 94 0.172221 6 Li s + 32 0.243204 2 H s 52 0.243287 4 H s + 31 0.185166 2 H s 51 0.185226 4 H s + 6 0.172715 1 Li s 94 0.172169 6 Li s + 30 0.148588 2 H s 50 0.148639 4 H s + 65 0.103882 5 Li s 123 0.103845 7 Li s - Vector 7 Occ=1.000000D+00 E=-4.200024D-01 - MO Center= -1.6D-02, -8.6D-01, -2.2D-02, r^2= 3.3D+00 + Vector 7 Occ=1.000000D+00 E=-4.197825D-01 + MO Center= -1.7D-02, -8.6D-01, -2.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.264879 2 H s 52 -0.265018 4 H s - 31 0.209324 2 H s 51 -0.209436 4 H s - 30 0.163244 2 H s 50 -0.163333 4 H s + 32 0.264856 2 H s 52 -0.264785 4 H s + 31 0.209309 2 H s 51 -0.209252 4 H s + 30 0.163312 2 H s 50 -0.163272 4 H s + 65 -0.131931 5 Li s 123 0.131956 7 Li s + 73 -0.068341 5 Li s 131 0.068330 7 Li s - Vector 8 Occ=0.000000D+00 E=-1.441988D-01 - MO Center= -2.9D-04, 2.9D-01, 1.6D-03, r^2= 8.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.436853D-01 + MO Center= 2.0D-03, 2.9D-01, 3.5D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -0.895989 6 Li s 14 0.878140 1 Li s - 42 0.318558 3 H s 149 -0.317378 8 H s - 10 0.269929 1 Li s 98 -0.271034 6 Li s - 6 0.256946 1 Li s 94 -0.255120 6 Li s + 102 -0.913982 6 Li s 14 0.899435 1 Li s + 42 0.318130 3 H s 149 -0.317054 8 H s + 10 0.272835 1 Li s 98 -0.273995 6 Li s + 6 0.256071 1 Li s 94 -0.254873 6 Li s + 43 0.124699 3 H s 66 -0.123194 5 Li px - Vector 9 Occ=0.000000D+00 E=-1.196462D-01 - MO Center= -2.3D-02, -1.1D+00, -2.5D-02, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E=-1.195605D-01 + MO Center= -1.8D-02, -9.6D-01, -2.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.279069 6 Li s 14 0.264044 1 Li s - 10 0.255772 1 Li s 98 0.247917 6 Li s - 73 -0.181225 5 Li s 131 -0.180234 7 Li s - 33 0.178121 2 H s 53 0.178159 4 H s + 102 0.266208 6 Li s 14 0.255904 1 Li s + 10 0.238594 1 Li s 98 0.232575 6 Li s + 33 0.179454 2 H s 53 0.179488 4 H s + 73 -0.169449 5 Li s 131 -0.169753 7 Li s + 32 -0.143770 2 H s 52 -0.143860 4 H s - Vector 10 Occ=0.000000D+00 E=-1.161197D-01 - MO Center= -1.3D-02, -5.6D-01, -7.0D-03, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E=-1.160586D-01 + MO Center= -1.1D-02, -6.8D-01, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.382462 5 Li s 131 -0.384033 7 Li s - 14 0.371043 1 Li s 69 -0.363610 5 Li s - 127 -0.365210 7 Li s 102 0.357492 6 Li s - 65 -0.348036 5 Li s 123 -0.349598 7 Li s - 10 0.227082 1 Li s 98 0.225271 6 Li s + 73 -0.389234 5 Li s 131 -0.389451 7 Li s + 14 0.380316 1 Li s 69 -0.368345 5 Li s + 102 0.368655 6 Li s 127 -0.368428 7 Li s + 65 -0.350595 5 Li s 123 -0.350670 7 Li s + 10 0.237591 1 Li s 98 0.234846 6 Li s - Vector 11 Occ=0.000000D+00 E=-1.101468D-01 - MO Center= 4.2D-02, 1.5D+00, 3.8D-02, r^2= 1.2D+01 + Vector 11 Occ=0.000000D+00 E=-1.103226D-01 + MO Center= 3.5D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.732766 5 Li s 131 -0.731472 7 Li s - 69 0.495829 5 Li s 127 -0.494682 7 Li s - 65 0.463920 5 Li s 123 -0.462867 7 Li s - 32 0.190189 2 H s 52 -0.190477 4 H s - 33 0.153302 2 H s 53 -0.152982 4 H s + 73 0.727500 5 Li s 131 -0.727200 7 Li s + 69 0.490111 5 Li s 127 -0.490028 7 Li s + 65 0.462775 5 Li s 123 -0.462700 7 Li s + 32 0.188363 2 H s 52 -0.188330 4 H s + 33 0.152339 2 H s 53 -0.152443 4 H s - Vector 12 Occ=0.000000D+00 E=-8.753209D-02 - MO Center= -2.0D-02, -2.2D-01, -2.1D-02, r^2= 1.2D+01 + Vector 12 Occ=0.000000D+00 E=-8.730368D-02 + MO Center= -1.7D-02, -2.1D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.215086 1 Li pz 97 0.213707 6 Li pz - 7 0.211533 1 Li px 95 -0.210246 6 Li px - 13 -0.176261 1 Li pz 101 0.175474 6 Li pz - 11 0.173304 1 Li px 99 -0.172599 6 Li px - 124 0.162279 7 Li px 66 -0.158895 5 Li px + 9 -0.213904 1 Li pz 97 0.212942 6 Li pz + 7 0.210487 1 Li px 95 -0.209533 6 Li px + 13 -0.176164 1 Li pz 101 0.175549 6 Li pz + 11 0.173352 1 Li px 99 -0.172713 6 Li px + 124 0.162316 7 Li px 66 -0.159417 5 Li px - Vector 13 Occ=0.000000D+00 E=-8.430952D-02 - MO Center= -2.2D-01, -1.2D+00, -2.2D-01, r^2= 1.4D+01 + Vector 13 Occ=0.000000D+00 E=-8.384074D-02 + MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.690450 1 Li s 102 -1.343924 6 Li s - 10 0.963587 1 Li s 98 -0.909887 6 Li s - 43 -0.838008 3 H s 150 0.786166 8 H s - 42 -0.353701 3 H s 149 0.332739 8 H s - 6 0.327658 1 Li s 94 -0.288908 6 Li s + 14 1.686585 1 Li s 102 -1.412368 6 Li s + 10 0.972462 1 Li s 98 -0.930472 6 Li s + 43 -0.839180 3 H s 150 0.799542 8 H s + 42 -0.351152 3 H s 149 0.335067 8 H s + 6 0.323436 1 Li s 94 -0.294409 6 Li s - Vector 14 Occ=0.000000D+00 E=-8.212715D-02 - MO Center= 2.0D-01, 2.6D-01, 2.0D-01, r^2= 1.5D+01 + Vector 14 Occ=0.000000D+00 E=-8.185490D-02 + MO Center= 1.6D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -1.833093 6 Li s 73 1.676496 5 Li s - 131 1.674575 7 Li s 14 -1.491305 1 Li s - 33 0.484584 2 H s 53 0.484210 4 H s - 98 -0.419523 6 Li s 150 0.389846 8 H s - 69 -0.292643 5 Li s 127 -0.292742 7 Li s + 102 1.838723 6 Li s 73 -1.715686 5 Li s + 131 -1.715624 7 Li s 14 1.567889 1 Li s + 33 -0.480994 2 H s 53 -0.481158 4 H s + 98 0.398388 6 Li s 150 -0.369003 8 H s + 16 0.293625 1 Li py 104 0.294487 6 Li py - Vector 15 Occ=0.000000D+00 E=-6.261593D-02 - MO Center= -1.4D-03, 1.9D+00, 1.1D-01, r^2= 2.7D+01 + Vector 15 Occ=0.000000D+00 E=-6.265243D-02 + MO Center= 6.2D-02, 1.9D+00, 3.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.556611 1 Li s 98 0.530964 6 Li s - 129 0.341377 7 Li py 71 0.334451 5 Li py - 69 -0.300244 5 Li s 33 -0.284162 2 H s - 6 0.280385 1 Li s 53 -0.281443 4 H s - 127 -0.277452 7 Li s 94 0.275658 6 Li s + 10 0.545023 1 Li s 98 0.522517 6 Li s + 71 0.335452 5 Li py 129 0.335416 7 Li py + 6 0.281555 1 Li s 33 -0.281631 2 H s + 53 -0.282568 4 H s 94 0.277361 6 Li s + 127 -0.277409 7 Li s 69 -0.270143 5 Li s - Vector 16 Occ=0.000000D+00 E=-6.212522D-02 - MO Center= 3.9D-02, -1.2D+00, -6.6D-02, r^2= 2.9D+01 + Vector 16 Occ=0.000000D+00 E=-6.231188D-02 + MO Center= -2.7D-02, -1.1D+00, -5.6D-04, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -0.701968 7 Li s 69 0.692519 5 Li s - 123 -0.309716 7 Li s 65 0.305552 5 Li s - 75 0.302868 5 Li py 133 -0.296025 7 Li py - 72 0.210713 5 Li pz 70 -0.202183 5 Li px - 128 -0.201130 7 Li px 130 0.199794 7 Li pz + 69 0.690118 5 Li s 127 -0.687280 7 Li s + 133 -0.310102 7 Li py 65 0.307526 5 Li s + 75 0.306873 5 Li py 123 -0.306272 7 Li s + 72 0.210097 5 Li pz 128 -0.207794 7 Li px + 130 0.205451 7 Li pz 70 -0.201248 5 Li px - Vector 17 Occ=0.000000D+00 E=-5.055982D-02 - MO Center= -7.3D-02, 1.4D+00, -6.3D-02, r^2= 5.8D+01 + Vector 17 Occ=0.000000D+00 E=-5.033436D-02 + MO Center= -3.7D-02, 1.4D+00, -3.0D-02, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -11.274507 6 Li s 14 11.206154 1 Li s - 15 1.502223 1 Li px 17 1.480969 1 Li pz - 103 1.476440 6 Li px 105 1.450398 6 Li pz - 98 -1.435402 6 Li s 10 1.424623 1 Li s - 132 0.680273 7 Li px 74 0.667760 5 Li px + 102 -11.039341 6 Li s 14 10.982176 1 Li s + 98 -1.472233 6 Li s 10 1.461535 1 Li s + 15 1.460403 1 Li px 17 1.439508 1 Li pz + 103 1.439308 6 Li px 105 1.413518 6 Li pz + 132 0.673591 7 Li px 74 0.664427 5 Li px - Vector 18 Occ=0.000000D+00 E=-4.928469D-02 - MO Center= 5.0D-02, -1.3D+00, 4.6D-02, r^2= 6.7D+01 + Vector 18 Occ=0.000000D+00 E=-4.906075D-02 + MO Center= 2.5D-02, -1.2D+00, 1.7D-02, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.542344 5 Li s 131 2.536122 7 Li s - 102 -1.921138 6 Li s 14 -1.445190 1 Li s - 104 -0.763649 6 Li py 16 -0.697943 1 Li py - 103 0.542329 6 Li px 105 0.530332 6 Li pz - 15 -0.506832 1 Li px 17 -0.501910 1 Li pz + 73 2.540542 5 Li s 131 2.542085 7 Li s + 102 -1.828393 6 Li s 14 -1.538220 1 Li s + 104 -0.750682 6 Li py 16 -0.695167 1 Li py + 103 0.523244 6 Li px 15 -0.510988 1 Li px + 105 0.510960 6 Li pz 17 -0.506494 1 Li pz - Vector 19 Occ=0.000000D+00 E=-4.270457D-02 - MO Center= -3.5D-01, -3.0D+00, 2.0D-01, r^2= 6.3D+01 + Vector 19 Occ=0.000000D+00 E=-4.256077D-02 + MO Center= 7.4D-02, 3.7D+00, 8.6D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -9.061249 7 Li s 14 8.929066 1 Li s - 102 8.577801 6 Li s 73 -8.271853 5 Li s - 16 2.284057 1 Li py 104 2.275882 6 Li py - 134 1.442618 7 Li pz 132 -1.361622 7 Li px - 133 1.259882 7 Li py 74 1.235342 5 Li px + 73 6.925582 5 Li s 131 -6.912130 7 Li s + 75 -1.592193 5 Li py 133 1.574943 7 Li py + 134 1.555214 7 Li pz 74 -1.525590 5 Li px + 76 1.484226 5 Li pz 132 -1.465763 7 Li px + 69 0.428049 5 Li s 127 -0.427358 7 Li s - Vector 20 Occ=0.000000D+00 E=-4.267396D-02 - MO Center= 3.5D-01, 3.6D+00, -2.0D-01, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E=-4.248361D-02 + MO Center= -6.9D-02, -3.0D+00, -7.8D-02, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.445642 5 Li s 131 -6.412653 7 Li s - 75 -1.640923 5 Li py 74 -1.615928 5 Li px - 76 1.576461 5 Li pz 133 1.484612 7 Li py - 134 1.488409 7 Li pz 132 -1.407548 7 Li px - 14 -0.537064 1 Li s 102 -0.507022 6 Li s + 14 9.195032 1 Li s 73 -8.967147 5 Li s + 131 -8.981658 7 Li s 102 8.922478 6 Li s + 16 2.326890 1 Li py 104 2.333217 6 Li py + 134 1.386381 7 Li pz 74 1.356632 5 Li px + 76 -1.322707 5 Li pz 132 -1.309393 7 Li px - Vector 21 Occ=0.000000D+00 E=-3.856759D-02 - MO Center= -1.1D-01, -1.9D+00, -1.2D-01, r^2= 4.4D+01 + Vector 21 Occ=0.000000D+00 E=-3.863861D-02 + MO Center= -8.5D-02, -2.0D+00, -9.3D-02, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.921189 5 Li s 131 -11.900019 7 Li s - 75 -2.742715 5 Li py 133 2.730835 7 Li py - 17 2.224233 1 Li pz 15 -2.186491 1 Li px - 105 2.172075 6 Li pz 103 -2.129001 6 Li px - 134 0.625457 7 Li pz 74 -0.604723 5 Li px + 73 11.919987 5 Li s 131 -11.913855 7 Li s + 75 -2.673305 5 Li py 133 2.666186 7 Li py + 17 2.192568 1 Li pz 15 -2.156493 1 Li px + 105 2.153597 6 Li pz 103 -2.116706 6 Li px + 134 0.669819 7 Li pz 74 -0.648265 5 Li px - Vector 22 Occ=0.000000D+00 E=-3.765164D-02 - MO Center= 5.2D-02, 6.4D-01, 5.4D-02, r^2= 7.0D+01 + Vector 22 Occ=0.000000D+00 E=-3.738930D-02 + MO Center= 3.2D-02, 6.8D-01, 3.6D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.152158 5 Li px 132 -1.155184 7 Li px - 76 1.129375 5 Li pz 134 -1.125901 7 Li pz - 105 -0.320132 6 Li pz 103 0.308475 6 Li px - 17 0.230338 1 Li pz 73 -0.222491 5 Li s - 15 -0.213452 1 Li px 131 0.176006 7 Li s + 132 -1.164335 7 Li px 74 1.155152 5 Li px + 76 1.145457 5 Li pz 134 -1.136023 7 Li pz + 105 -0.273761 6 Li pz 103 0.268371 6 Li px + 17 0.217090 1 Li pz 15 -0.213120 1 Li px + 13 -0.174549 1 Li pz 11 0.171724 1 Li px - Vector 23 Occ=0.000000D+00 E=-3.730946D-02 - MO Center= -2.5D-01, 1.0D+00, -2.4D-01, r^2= 7.3D+01 + Vector 23 Occ=0.000000D+00 E=-3.703310D-02 + MO Center= -1.5D-01, 1.0D+00, -1.5D-01, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.260152 1 Li s 73 -6.397824 5 Li s - 131 -6.405903 7 Li s 102 5.508708 6 Li s - 75 1.799923 5 Li py 133 1.792543 7 Li py - 15 1.578100 1 Li px 17 1.557911 1 Li pz - 103 -1.246047 6 Li px 105 -1.217273 6 Li pz + 14 7.282991 1 Li s 73 -6.712384 5 Li s + 131 -6.716178 7 Li s 102 6.110860 6 Li s + 75 1.868425 5 Li py 133 1.858391 7 Li py + 15 1.550552 1 Li px 17 1.530017 1 Li pz + 103 -1.320894 6 Li px 105 -1.295657 6 Li pz - Vector 24 Occ=0.000000D+00 E=-3.664750D-02 - MO Center= 2.1D-01, -3.1D+00, 1.9D-01, r^2= 6.7D+01 + Vector 24 Occ=0.000000D+00 E=-3.633731D-02 + MO Center= 1.2D-01, -3.1D+00, 1.0D-01, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -12.775273 6 Li s 14 11.690778 1 Li s - 104 -2.318283 6 Li py 103 2.217069 6 Li px - 105 2.165506 6 Li pz 15 2.079465 1 Li px - 17 2.048136 1 Li pz 16 2.019247 1 Li py - 150 0.721080 8 H s 98 -0.687475 6 Li s + 102 -12.649547 6 Li s 14 11.887324 1 Li s + 104 -2.274144 6 Li py 103 2.195448 6 Li px + 105 2.145955 6 Li pz 15 2.127351 1 Li px + 17 2.101824 1 Li pz 16 2.005435 1 Li py + 150 0.727197 8 H s 43 -0.697621 3 H s - Vector 25 Occ=0.000000D+00 E=-3.088818D-02 - MO Center= 1.8D-03, -1.2D+00, -5.1D-03, r^2= 7.0D+01 + Vector 25 Occ=0.000000D+00 E=-3.069174D-02 + MO Center= -8.6D-03, -1.2D+00, -1.4D-02, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 4.463368 6 Li pz 17 -4.376913 1 Li pz - 103 -4.387678 6 Li px 15 4.312000 1 Li px - 74 3.038826 5 Li px 132 -3.022033 7 Li px - 134 -2.991907 7 Li pz 76 2.970221 5 Li pz - 101 0.322764 6 Li pz 13 -0.318847 1 Li pz + 105 4.438735 6 Li pz 17 -4.379237 1 Li pz + 103 -4.366437 6 Li px 15 4.311447 1 Li px + 74 2.996617 5 Li px 132 -2.969827 7 Li px + 134 -2.948701 7 Li pz 76 2.920817 5 Li pz + 101 0.332055 6 Li pz 13 -0.327818 1 Li pz - Vector 26 Occ=0.000000D+00 E=-3.035898D-02 - MO Center= 9.6D-03, 1.8D+00, 1.1D-01, r^2= 6.5D+01 + Vector 26 Occ=0.000000D+00 E=-3.017795D-02 + MO Center= 5.9D-02, 1.7D+00, 5.4D-02, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 14.210598 1 Li s 73 -13.916755 5 Li s - 102 13.684111 6 Li s 131 -13.632918 7 Li s - 75 3.022483 5 Li py 133 3.033382 7 Li py - 104 2.100741 6 Li py 16 2.017245 1 Li py - 10 -1.135318 1 Li s 98 -1.126793 6 Li s + 14 14.221040 1 Li s 73 -13.851879 5 Li s + 102 13.864935 6 Li s 131 -13.882798 7 Li s + 75 3.035754 5 Li py 133 3.024285 7 Li py + 104 2.146161 6 Li py 16 2.034168 1 Li py + 10 -1.128344 1 Li s 98 -1.116861 6 Li s - Vector 27 Occ=0.000000D+00 E=-3.005477D-02 - MO Center= -1.4D-03, -4.8D-01, -5.0D-03, r^2= 7.5D+01 + Vector 27 Occ=0.000000D+00 E=-2.976584D-02 + MO Center= -7.6D-03, -5.1D-01, -9.9D-03, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -5.877022 1 Li py 104 5.646620 6 Li py - 14 5.468777 1 Li s 102 -5.364143 6 Li s - 103 3.648954 6 Li px 105 3.614547 6 Li pz - 15 3.445736 1 Li px 17 3.367727 1 Li pz - 74 -2.728421 5 Li px 132 -2.738076 7 Li px + 16 -5.887383 1 Li py 14 5.750196 1 Li s + 102 -5.700780 6 Li s 104 5.632065 6 Li py + 103 3.667774 6 Li px 105 3.637352 6 Li pz + 15 3.466069 1 Li px 17 3.382485 1 Li pz + 74 -2.702236 5 Li px 132 -2.712827 7 Li px - Vector 28 Occ=0.000000D+00 E=-2.954216D-02 - MO Center= 5.9D-02, 3.0D-01, -3.2D-02, r^2= 8.0D+01 + Vector 28 Occ=0.000000D+00 E=-2.937459D-02 + MO Center= 8.8D-03, 3.2D-01, 2.3D-02, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -18.533266 7 Li s 73 18.404676 5 Li s - 76 4.224913 5 Li pz 132 -4.153253 7 Li px - 134 4.156132 7 Li pz 74 -4.089544 5 Li px - 133 -1.190364 7 Li py 75 1.180638 5 Li py - 127 0.729541 7 Li s 69 -0.724298 5 Li s + 73 18.764010 5 Li s 131 -18.731892 7 Li s + 76 4.268338 5 Li pz 132 -4.194451 7 Li px + 134 4.190056 7 Li pz 74 -4.130177 5 Li px + 133 -1.119443 7 Li py 75 1.070125 5 Li py + 69 -0.718340 5 Li s 127 0.718345 7 Li s - Vector 29 Occ=0.000000D+00 E=-2.631263D-02 - MO Center= 1.6D-02, 1.3D+00, 1.8D-02, r^2= 6.0D+01 + Vector 29 Occ=0.000000D+00 E=-2.649521D-02 + MO Center= 2.1D-02, 1.4D+00, 2.7D-02, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -24.192828 5 Li s 131 -24.166493 7 Li s - 102 23.985658 6 Li s 14 23.263243 1 Li s - 75 4.761559 5 Li py 133 4.721579 7 Li py - 104 3.249531 6 Li py 16 3.177576 1 Li py - 134 3.170519 7 Li pz 74 3.100766 5 Li px + 73 -25.806009 5 Li s 131 -25.806061 7 Li s + 102 25.474797 6 Li s 14 25.095833 1 Li s + 75 4.980868 5 Li py 133 4.948131 7 Li py + 104 3.581043 6 Li py 16 3.516154 1 Li py + 134 3.339508 7 Li pz 74 3.264333 5 Li px - Vector 30 Occ=0.000000D+00 E=-2.127101D-02 - MO Center= -2.0D-02, 2.4D-01, -1.8D-02, r^2= 9.6D+01 + Vector 30 Occ=0.000000D+00 E=-2.101767D-02 + MO Center= -7.9D-03, 2.5D-01, -6.5D-03, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 101.174655 1 Li s 102 -100.861820 6 Li s - 15 12.639739 1 Li px 17 12.473715 1 Li pz - 103 12.382625 6 Li px 105 12.153387 6 Li pz - 104 -6.945476 6 Li py 16 6.132610 1 Li py - 74 3.429809 5 Li px 132 3.403106 7 Li px + 14 101.974792 1 Li s 102 -101.984618 6 Li s + 15 12.719016 1 Li px 17 12.546696 1 Li pz + 103 12.488341 6 Li px 105 12.253175 6 Li pz + 104 -7.027328 6 Li py 16 6.094920 1 Li py + 74 3.408437 5 Li px 132 3.412101 7 Li px - Vector 31 Occ=0.000000D+00 E=-1.776631D-02 - MO Center= -3.5D-02, -3.2D+00, -1.5D-02, r^2= 6.3D+01 + Vector 31 Occ=0.000000D+00 E=-1.792953D-02 + MO Center= -4.0D-02, -3.3D+00, -5.8D-02, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 42.558063 6 Li s 73 -41.434202 5 Li s - 14 40.283354 1 Li s 131 -40.296532 7 Li s - 104 8.230042 6 Li py 16 7.770991 1 Li py - 75 5.920347 5 Li py 133 5.681755 7 Li py - 15 4.140767 1 Li px 105 -4.036671 6 Li pz + 102 41.328115 6 Li s 14 40.262149 1 Li s + 73 -40.169856 5 Li s 131 -40.239658 7 Li s + 104 8.135373 6 Li py 16 7.752974 1 Li py + 75 5.671791 5 Li py 133 5.647106 7 Li py + 15 4.156607 1 Li px 17 4.136796 1 Li pz - Vector 32 Occ=0.000000D+00 E=-1.729147D-02 - MO Center= -3.0D-02, -1.6D+00, -7.0D-02, r^2= 6.9D+01 + Vector 32 Occ=0.000000D+00 E=-1.754585D-02 + MO Center= -3.5D-02, -1.3D+00, -3.9D-02, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -40.304744 7 Li s 73 39.333127 5 Li s - 133 7.508736 7 Li py 75 -7.406526 5 Li py - 17 5.037853 1 Li pz 103 -4.904410 6 Li px - 15 -4.865718 1 Li px 105 4.883439 6 Li pz - 134 3.755731 7 Li pz 74 -3.576968 5 Li px + 73 43.337226 5 Li s 131 -43.282621 7 Li s + 75 -7.810643 5 Li py 133 7.761183 7 Li py + 17 5.142344 1 Li pz 105 5.104216 6 Li pz + 15 -5.062996 1 Li px 103 -5.014387 6 Li px + 134 4.338230 7 Li pz 74 -4.239345 5 Li px - Vector 33 Occ=0.000000D+00 E=-1.193842D-02 - MO Center= -1.1D-02, 5.1D-01, -6.3D-03, r^2= 7.1D+01 + Vector 33 Occ=0.000000D+00 E=-1.209943D-02 + MO Center= -1.2D-02, 1.5D-01, -1.1D-02, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 42.648913 5 Li s 131 -42.781914 7 Li s - 134 7.191663 7 Li pz 74 -7.046122 5 Li px - 76 7.073786 5 Li pz 132 -6.994021 7 Li px - 75 -4.037142 5 Li py 133 3.984741 7 Li py - 69 2.387686 5 Li s 127 -2.387548 7 Li s + 73 38.049661 5 Li s 131 -38.042139 7 Li s + 134 6.723337 7 Li pz 74 -6.602271 5 Li px + 76 6.626761 5 Li pz 132 -6.535971 7 Li px + 75 -3.289035 5 Li py 133 3.220584 7 Li py + 69 2.344252 5 Li s 127 -2.344140 7 Li s - Vector 34 Occ=0.000000D+00 E=-8.878514D-03 - MO Center= -7.3D-02, -4.9D-01, -7.4D-02, r^2= 2.6D+01 + Vector 34 Occ=0.000000D+00 E=-8.612325D-03 + MO Center= -5.6D-02, -4.6D-01, -5.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.120057 1 Li s 102 -8.434997 6 Li s - 150 -6.318130 8 H s 43 6.182140 3 H s - 10 -3.864622 1 Li s 98 3.475297 6 Li s - 16 2.307597 1 Li py 104 -2.051011 6 Li py - 12 -1.460509 1 Li py 100 1.427934 6 Li py + 14 10.788587 1 Li s 102 -9.641327 6 Li s + 150 -6.370104 8 H s 43 6.264615 3 H s + 10 -3.863708 1 Li s 98 3.536387 6 Li s + 16 2.206889 1 Li py 104 -2.068449 6 Li py + 12 -1.425513 1 Li py 100 1.411939 6 Li py - Vector 35 Occ=0.000000D+00 E=-5.150600D-03 - MO Center= 1.1D-02, 1.6D-01, 1.2D-02, r^2= 4.6D+01 + Vector 35 Occ=0.000000D+00 E=-5.030819D-03 + MO Center= 6.3D-04, 1.6D-01, 1.7D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 3.727899 6 Li pz 17 -3.659475 1 Li pz - 103 -3.668139 6 Li px 15 3.617762 1 Li px - 74 2.926761 5 Li px 134 -2.871791 7 Li pz - 132 -2.839463 7 Li px 76 2.781870 5 Li pz - 101 -1.385658 6 Li pz 99 1.370668 6 Li px + 105 3.752729 6 Li pz 17 -3.704488 1 Li pz + 103 -3.691871 6 Li px 15 3.643377 1 Li px + 74 2.897302 5 Li px 132 -2.846311 7 Li px + 134 -2.853963 7 Li pz 76 2.802511 5 Li pz + 101 -1.381669 6 Li pz 99 1.357891 6 Li px - Vector 36 Occ=0.000000D+00 E=-4.939174D-03 - MO Center= 3.7D-02, 2.9D-02, 4.0D-02, r^2= 5.2D+01 + Vector 36 Occ=0.000000D+00 E=-4.710267D-03 + MO Center= 3.8D-02, 1.9D-01, 3.2D-02, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 22.778175 1 Li s 73 -22.159803 5 Li s - 131 -22.192297 7 Li s 102 21.584358 6 Li s - 98 -6.769665 6 Li s 10 -6.411293 1 Li s - 33 4.528262 2 H s 53 4.533034 4 H s - 104 4.250162 6 Li py 16 4.005777 1 Li py + 14 21.719421 1 Li s 73 -21.190096 5 Li s + 131 -21.179680 7 Li s 102 20.676565 6 Li s + 98 -6.914226 6 Li s 10 -6.634308 1 Li s + 33 4.510437 2 H s 53 4.499747 4 H s + 104 4.054841 6 Li py 69 3.933182 5 Li s - Vector 37 Occ=0.000000D+00 E=-3.317679D-03 - MO Center= 3.9D-02, 2.0D+00, 5.8D-02, r^2= 3.4D+01 + Vector 37 Occ=0.000000D+00 E=-3.401786D-03 + MO Center= 4.6D-02, 2.0D+00, 6.0D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.948522 5 Li s 127 -7.959761 7 Li s - 33 4.125920 2 H s 53 -4.100779 4 H s - 71 -2.908734 5 Li py 129 2.889137 7 Li py - 130 2.382094 7 Li pz 70 -2.327880 5 Li px - 72 2.222760 5 Li pz 128 -2.205187 7 Li px + 69 7.759568 5 Li s 127 -7.770934 7 Li s + 33 4.065852 2 H s 53 -4.080583 4 H s + 71 -2.871878 5 Li py 129 2.849938 7 Li py + 130 2.344872 7 Li pz 70 -2.291906 5 Li px + 131 2.295411 7 Li s 73 -2.245778 5 Li s - Vector 38 Occ=0.000000D+00 E=-1.064931D-03 - MO Center= 3.8D-03, 3.8D-01, -8.8D-03, r^2= 4.7D+01 + Vector 38 Occ=0.000000D+00 E=-9.819580D-04 + MO Center= 3.6D-04, 2.7D-01, 2.7D-03, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.695746 5 Li s 127 5.657902 7 Li s - 14 3.636131 1 Li s 73 -2.887786 5 Li s - 131 -2.851867 7 Li s 53 -2.754680 4 H s - 33 -2.735253 2 H s 102 2.744593 6 Li s - 98 -2.088637 6 Li s 43 -2.069306 3 H s + 69 5.462356 5 Li s 127 5.462910 7 Li s + 14 2.972334 1 Li s 33 -2.968310 2 H s + 53 -2.967747 4 H s 102 2.377442 6 Li s + 73 -2.351250 5 Li s 131 -2.359414 7 Li s + 43 -2.058151 3 H s 150 -1.966632 8 H s - Vector 39 Occ=0.000000D+00 E= 5.974062D-04 - MO Center= -4.6D-03, -3.2D-01, -7.2D-03, r^2= 4.4D+01 + Vector 39 Occ=0.000000D+00 E= 8.318085D-04 + MO Center= -6.6D-03, -3.4D-01, -8.0D-03, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 10.503727 1 Li s 102 -10.430182 6 Li s - 16 -4.172927 1 Li py 104 3.920610 6 Li py - 103 3.698152 6 Li px 105 3.656322 6 Li pz - 15 3.561335 1 Li px 17 3.487617 1 Li pz - 98 2.495326 6 Li s 10 -2.321117 1 Li s + 14 12.141823 1 Li s 102 -12.168163 6 Li s + 16 -4.151384 1 Li py 103 3.910278 6 Li px + 104 3.854070 6 Li py 105 3.868041 6 Li pz + 15 3.770115 1 Li px 17 3.689181 1 Li pz + 98 2.295920 6 Li s 10 -2.161701 1 Li s - Vector 40 Occ=0.000000D+00 E= 1.379861D-02 - MO Center= 6.9D-02, -2.8D-01, 6.6D-02, r^2= 5.3D+01 + Vector 40 Occ=0.000000D+00 E= 1.408771D-02 + MO Center= 5.4D-02, -2.3D-01, 5.2D-02, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 98.745196 1 Li s 102 -87.773296 6 Li s - 10 17.180248 1 Li s 98 -14.531134 6 Li s - 15 11.955918 1 Li px 17 11.806335 1 Li pz - 103 10.588119 6 Li px 105 10.387700 6 Li pz - 16 7.324553 1 Li py 104 -6.574237 6 Li py + 14 99.212784 1 Li s 102 -91.600749 6 Li s + 10 17.326061 1 Li s 98 -15.479672 6 Li s + 15 11.999342 1 Li px 17 11.845189 1 Li pz + 103 10.964905 6 Li px 105 10.755916 6 Li pz + 16 7.203873 1 Li py 104 -6.991918 6 Li py - Vector 41 Occ=0.000000D+00 E= 1.414510D-02 - MO Center= -9.3D-02, -1.9D+00, -1.0D-01, r^2= 3.9D+01 + Vector 41 Occ=0.000000D+00 E= 1.435183D-02 + MO Center= -8.4D-02, -2.0D+00, -9.2D-02, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 46.868429 6 Li s 73 -22.701195 5 Li s - 131 -22.708214 7 Li s 98 9.173899 6 Li s - 69 -7.058865 5 Li s 127 -7.055132 7 Li s - 104 5.262737 6 Li py 103 -5.141088 6 Li px - 105 -5.031602 6 Li pz 75 4.067692 5 Li py + 102 39.693750 6 Li s 73 -22.253388 5 Li s + 131 -22.253667 7 Li s 98 7.986150 6 Li s + 69 -7.012260 5 Li s 127 -7.011097 7 Li s + 14 5.850045 1 Li s 104 4.658183 6 Li py + 103 -4.297220 6 Li px 105 -4.205246 6 Li pz - Vector 42 Occ=0.000000D+00 E= 2.524855D-02 - MO Center= 3.9D-03, -4.1D-01, 1.5D-03, r^2= 3.7D+01 + Vector 42 Occ=0.000000D+00 E= 2.548040D-02 + MO Center= 3.4D-03, -4.1D-01, 1.6D-03, r^2= 3.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.977940 6 Li pz 13 -0.969153 1 Li pz - 99 -0.964771 6 Li px 11 0.953828 1 Li px - 105 -0.904177 6 Li pz 17 0.891888 1 Li pz - 103 0.889922 6 Li px 15 -0.880875 1 Li px - 128 0.712980 7 Li px 72 -0.702484 5 Li pz + 101 0.977131 6 Li pz 13 -0.966266 1 Li pz + 99 -0.960941 6 Li px 11 0.951432 1 Li px + 105 -0.905097 6 Li pz 17 0.898802 1 Li pz + 103 0.891387 6 Li px 15 -0.884030 1 Li px + 128 0.712116 7 Li px 72 -0.701101 5 Li pz - Vector 43 Occ=0.000000D+00 E= 3.304971D-02 - MO Center= 7.6D-03, 1.1D+00, 1.7D-02, r^2= 3.2D+01 + Vector 43 Occ=0.000000D+00 E= 3.308885D-02 + MO Center= 1.2D-02, 1.2D+00, 1.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 19.040773 5 Li s 131 -19.002565 7 Li s - 33 -4.074516 2 H s 53 4.064631 4 H s - 127 3.854074 7 Li s 69 -3.834214 5 Li s - 76 3.552486 5 Li pz 134 3.541535 7 Li pz - 74 -3.485465 5 Li px 132 -3.492747 7 Li px + 73 18.071696 5 Li s 131 -17.979510 7 Li s + 33 -4.047639 2 H s 53 4.034126 4 H s + 127 3.963997 7 Li s 69 -3.923241 5 Li s + 76 3.440273 5 Li pz 134 3.421351 7 Li pz + 74 -3.375014 5 Li px 132 -3.377764 7 Li px - Vector 44 Occ=0.000000D+00 E= 3.352480D-02 - MO Center= 1.2D-02, 7.8D-01, 1.7D-02, r^2= 3.3D+01 + Vector 44 Occ=0.000000D+00 E= 3.349479D-02 + MO Center= 1.6D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 18.952830 1 Li s 102 18.929796 6 Li s - 73 -18.726965 5 Li s 131 -18.772316 7 Li s - 69 -8.180678 5 Li s 127 -8.169433 7 Li s - 98 5.428201 6 Li s 10 5.340369 1 Li s - 104 3.377947 6 Li py 16 3.291844 1 Li py + 14 18.531062 1 Li s 102 18.473198 6 Li s + 131 -18.358390 7 Li s 73 -18.264324 5 Li s + 69 -7.962963 5 Li s 127 -7.940047 7 Li s + 98 5.235532 6 Li s 10 5.154804 1 Li s + 104 3.306295 6 Li py 16 3.225275 1 Li py - Vector 45 Occ=0.000000D+00 E= 3.738340D-02 - MO Center= -1.7D-02, -1.2D+00, -2.2D-02, r^2= 3.3D+01 + Vector 45 Occ=0.000000D+00 E= 3.760651D-02 + MO Center= -2.1D-02, -1.1D+00, -2.7D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 36.781364 1 Li s 102 -36.691474 6 Li s - 10 8.955858 1 Li s 98 -8.984765 6 Li s - 15 4.087853 1 Li px 17 4.035104 1 Li pz - 103 3.999700 6 Li px 105 3.929937 6 Li pz - 11 3.143918 1 Li px 13 3.104766 1 Li pz + 14 36.340416 1 Li s 102 -36.196151 6 Li s + 10 8.931459 1 Li s 98 -8.936157 6 Li s + 15 4.015648 1 Li px 17 3.960673 1 Li pz + 103 3.928180 6 Li px 105 3.857474 6 Li pz + 11 3.142815 1 Li px 13 3.103985 1 Li pz - Vector 46 Occ=0.000000D+00 E= 4.405021D-02 - MO Center= -1.2D-03, 2.4D-01, 2.0D-02, r^2= 3.5D+01 + Vector 46 Occ=0.000000D+00 E= 4.372895D-02 + MO Center= 9.8D-03, 2.2D-01, 6.0D-03, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 28.041382 5 Li s 131 -28.067370 7 Li s - 33 -6.039936 2 H s 53 6.028942 4 H s - 75 -4.241117 5 Li py 133 4.218025 7 Li py - 134 3.222668 7 Li pz 74 -3.152921 5 Li px - 76 3.034564 5 Li pz 132 -3.009017 7 Li px + 73 27.760319 5 Li s 131 -27.758819 7 Li s + 33 -6.132702 2 H s 53 6.136650 4 H s + 75 -4.187430 5 Li py 133 4.154575 7 Li py + 134 3.215965 7 Li pz 74 -3.146674 5 Li px + 76 3.028503 5 Li pz 132 -2.999210 7 Li px - Vector 47 Occ=0.000000D+00 E= 4.549297D-02 - MO Center= 2.9D-02, 9.8D-01, 1.3D-02, r^2= 3.3D+01 + Vector 47 Occ=0.000000D+00 E= 4.551989D-02 + MO Center= 1.6D-02, 9.6D-01, 2.6D-02, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -5.239594 5 Li s 131 -5.099744 7 Li s - 14 5.021903 1 Li s 102 4.775476 6 Li s - 43 4.040421 3 H s 150 3.871170 8 H s - 71 -1.950135 5 Li py 129 -1.958523 7 Li py - 98 -1.835839 6 Li s 10 -1.737992 1 Li s + 131 -4.853925 7 Li s 73 -4.818326 5 Li s + 14 4.656340 1 Li s 102 4.457450 6 Li s + 43 3.988879 3 H s 150 3.846126 8 H s + 129 -1.960386 7 Li py 71 -1.948469 5 Li py + 98 -1.818406 6 Li s 10 -1.738070 1 Li s - Vector 48 Occ=0.000000D+00 E= 5.384019D-02 - MO Center= 1.0D-02, 1.9D-01, 1.0D-02, r^2= 3.4D+01 + Vector 48 Occ=0.000000D+00 E= 5.384890D-02 + MO Center= 1.0D-02, 2.0D-01, 1.1D-02, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 10.475505 5 Li s 127 10.475637 7 Li s - 102 -8.041650 6 Li s 14 -6.901459 1 Li s - 73 6.156180 5 Li s 131 6.179942 7 Li s - 43 -3.139077 3 H s 150 -3.074184 8 H s - 33 -2.750349 2 H s 53 -2.757327 4 H s + 69 10.585123 5 Li s 127 10.584415 7 Li s + 102 -7.956146 6 Li s 14 -7.101733 1 Li s + 73 6.220761 5 Li s 131 6.218292 7 Li s + 43 -3.169256 3 H s 150 -3.109558 8 H s + 33 -2.831757 2 H s 53 -2.832235 4 H s - Vector 49 Occ=0.000000D+00 E= 6.643643D-02 - MO Center= -1.0D-01, -2.0D+00, -1.1D-01, r^2= 2.7D+01 + Vector 49 Occ=0.000000D+00 E= 6.661597D-02 + MO Center= -7.4D-02, -2.0D+00, -8.3D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 9.649845 5 Li s 131 -9.639569 7 Li s - 69 -8.055672 5 Li s 127 8.046867 7 Li s - 33 3.226610 2 H s 53 -3.233941 4 H s - 13 -2.521565 1 Li pz 11 2.486175 1 Li px - 101 -2.403264 6 Li pz 99 2.366251 6 Li px + 73 9.901171 5 Li s 131 -9.897596 7 Li s + 69 -8.057747 5 Li s 127 8.055952 7 Li s + 33 3.265107 2 H s 53 -3.266842 4 H s + 13 -2.497629 1 Li pz 11 2.458695 1 Li px + 101 -2.426286 6 Li pz 99 2.387543 6 Li px - Vector 50 Occ=0.000000D+00 E= 7.054052D-02 - MO Center= -4.4D-02, -1.7D-01, 1.5D-01, r^2= 2.6D+01 + Vector 50 Occ=0.000000D+00 E= 7.056524D-02 + MO Center= 3.1D-02, -1.7D-01, 2.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -2.413263 6 Li px 99 2.352689 6 Li px - 17 -2.326069 1 Li pz 13 2.239370 1 Li pz - 105 2.082704 6 Li pz 101 -1.973490 6 Li pz - 15 1.909366 1 Li px 14 -1.798778 1 Li s - 132 -1.800353 7 Li px 102 1.789651 6 Li s + 105 2.258260 6 Li pz 103 -2.213138 6 Li px + 17 -2.174063 1 Li pz 101 -2.163020 6 Li pz + 15 2.148702 1 Li px 99 2.118160 6 Li px + 13 2.062917 1 Li pz 11 -2.040112 1 Li px + 132 -1.685597 7 Li px 74 1.660935 5 Li px - Vector 51 Occ=0.000000D+00 E= 7.059055D-02 - MO Center= 7.1D-02, -2.1D-01, -1.3D-01, r^2= 2.9D+01 + Vector 51 Occ=0.000000D+00 E= 7.073519D-02 + MO Center= -2.5D-02, -2.2D-01, -2.1D-02, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 29.740438 1 Li s 102 -29.402563 6 Li s - 10 -21.083855 1 Li s 98 20.978135 6 Li s - 11 -3.646398 1 Li px 100 3.533233 6 Li py - 101 -3.493701 6 Li pz 13 -3.362552 1 Li pz - 12 -3.327606 1 Li py 15 3.312171 1 Li px + 14 30.010966 1 Li s 102 -29.796554 6 Li s + 10 -21.288748 1 Li s 98 21.234201 6 Li s + 11 -3.570039 1 Li px 13 -3.535858 1 Li pz + 100 3.548425 6 Li py 99 -3.477301 6 Li px + 101 -3.397811 6 Li pz 12 -3.308502 1 Li py - Vector 52 Occ=0.000000D+00 E= 7.611863D-02 - MO Center= -5.5D-03, -9.4D-01, -8.9D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 7.624053D-02 + MO Center= -8.5D-03, -9.1D-01, -1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.542823 2 H s 53 8.538543 4 H s - 102 -6.488772 6 Li s 73 5.939207 5 Li s - 131 5.910137 7 Li s 14 -5.594265 1 Li s - 69 -3.453069 5 Li s 127 -3.441597 7 Li s - 67 1.744911 5 Li py 125 1.744631 7 Li py + 33 8.477997 2 H s 53 8.478808 4 H s + 102 -6.182907 6 Li s 73 5.728916 5 Li s + 131 5.715752 7 Li s 14 -5.522167 1 Li s + 69 -2.876123 5 Li s 127 -2.872939 7 Li s + 67 1.729687 5 Li py 125 1.729999 7 Li py - Vector 53 Occ=0.000000D+00 E= 7.865662D-02 - MO Center= -2.4D-02, -4.4D-01, -2.3D-02, r^2= 3.2D+01 + Vector 53 Occ=0.000000D+00 E= 7.890571D-02 + MO Center= -2.1D-02, -4.3D-01, -2.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 22.329802 6 Li s 73 -21.286853 5 Li s - 131 -21.330893 7 Li s 14 20.462887 1 Li s - 69 19.298318 5 Li s 127 19.303167 7 Li s - 98 -19.167160 6 Li s 10 -17.675124 1 Li s - 43 -6.769781 3 H s 150 -6.767292 8 H s + 102 21.770719 6 Li s 73 -20.984902 5 Li s + 131 -20.997281 7 Li s 14 20.387746 1 Li s + 69 19.287219 5 Li s 127 19.290448 7 Li s + 98 -18.870700 6 Li s 10 -17.830434 1 Li s + 43 -6.771638 3 H s 150 -6.727287 8 H s - Vector 54 Occ=0.000000D+00 E= 7.984263D-02 - MO Center= -5.2D-03, -1.1D+00, -1.0D-02, r^2= 2.3D+01 + Vector 54 Occ=0.000000D+00 E= 8.024271D-02 + MO Center= -7.6D-03, -1.1D+00, -1.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 16.705543 1 Li s 102 -14.085266 6 Li s - 10 -10.850767 1 Li s 98 8.563516 6 Li s - 43 -3.619040 3 H s 15 3.059210 1 Li px - 11 -3.012655 1 Li px 17 3.008745 1 Li pz - 13 -2.959554 1 Li pz 103 2.889901 6 Li px + 14 17.098246 1 Li s 102 -15.149499 6 Li s + 10 -10.416512 1 Li s 98 8.693574 6 Li s + 43 -3.397799 3 H s 15 3.122596 1 Li px + 17 3.066906 1 Li pz 103 3.009573 6 Li px + 105 2.969616 6 Li pz 11 -2.940207 1 Li px - Vector 55 Occ=0.000000D+00 E= 8.236304D-02 - MO Center= 6.0D-04, -1.1D-01, -2.9D-03, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 8.208624D-02 + MO Center= -8.4D-04, -1.1D-01, -2.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.985525 5 Li s 131 -17.962572 7 Li s - 134 2.879639 7 Li pz 74 -2.829107 5 Li px - 76 2.811048 5 Li pz 132 -2.767205 7 Li px - 33 2.593371 2 H s 53 -2.604681 4 H s - 69 -2.182753 5 Li s 127 2.143418 7 Li s + 73 16.583469 5 Li s 131 -16.569089 7 Li s + 33 2.839771 2 H s 53 -2.849376 4 H s + 134 2.694332 7 Li pz 74 -2.647940 5 Li px + 76 2.640163 5 Li pz 132 -2.601396 7 Li px + 69 -1.750069 5 Li s 127 1.733810 7 Li s - Vector 56 Occ=0.000000D+00 E= 9.834046D-02 - MO Center= 8.5D-03, 8.2D-01, 1.5D-02, r^2= 2.2D+01 + Vector 56 Occ=0.000000D+00 E= 9.786424D-02 + MO Center= 9.5D-03, 7.9D-01, 1.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.518447 5 Li s 131 -13.503391 7 Li s - 69 -8.180587 5 Li s 127 8.181876 7 Li s - 33 -4.910089 2 H s 53 4.896564 4 H s - 71 2.618039 5 Li py 129 -2.600207 7 Li py - 75 -2.046141 5 Li py 134 2.034978 7 Li pz + 73 13.761202 5 Li s 131 -13.752940 7 Li s + 69 -8.055746 5 Li s 127 8.068448 7 Li s + 33 -4.788214 2 H s 53 4.784546 4 H s + 71 2.547338 5 Li py 129 -2.532130 7 Li py + 134 2.100564 7 Li pz 74 -2.058830 5 Li px - Vector 57 Occ=0.000000D+00 E= 1.008863D-01 - MO Center= 3.1D-03, 1.0D+00, 8.1D-03, r^2= 1.7D+01 + Vector 57 Occ=0.000000D+00 E= 1.010437D-01 + MO Center= 8.8D-03, 1.0D+00, 1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.589361 3 H s 150 -9.293102 8 H s - 14 5.963441 1 Li s 102 -5.596520 6 Li s - 149 2.495731 8 H s 42 -2.438729 3 H s - 98 2.054031 6 Li s 10 -1.525651 1 Li s - 70 1.305110 5 Li px 130 1.292577 7 Li pz + 43 9.596744 3 H s 150 -9.371862 8 H s + 14 6.700839 1 Li s 102 -6.510929 6 Li s + 149 2.514528 8 H s 42 -2.470417 3 H s + 98 1.912999 6 Li s 10 -1.507513 1 Li s + 15 1.300031 1 Li px 70 1.291870 5 Li px - Vector 58 Occ=0.000000D+00 E= 1.095382D-01 - MO Center= 2.7D-02, -1.1D-01, 2.3D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.095963D-01 + MO Center= 1.9D-02, -1.5D-01, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 -10.519748 5 Li s 127 -10.499035 7 Li s - 14 9.926853 1 Li s 102 9.495383 6 Li s - 73 -9.345885 5 Li s 131 -9.376205 7 Li s - 33 5.492797 2 H s 53 5.503260 4 H s - 150 4.627148 8 H s 43 4.517862 3 H s + 69 -10.272826 5 Li s 127 -10.265334 7 Li s + 14 9.703985 1 Li s 102 9.287800 6 Li s + 73 -9.140469 5 Li s 131 -9.145852 7 Li s + 33 5.707413 2 H s 53 5.710949 4 H s + 150 4.539945 8 H s 43 4.479460 3 H s - Vector 59 Occ=0.000000D+00 E= 1.299728D-01 - MO Center= -1.6D-02, -3.5D-01, -1.8D-02, r^2= 2.0D+01 + Vector 59 Occ=0.000000D+00 E= 1.302921D-01 + MO Center= -1.5D-02, -3.8D-01, -1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -46.017421 6 Li s 14 45.698902 1 Li s - 10 9.602701 1 Li s 98 -9.555509 6 Li s - 15 5.398102 1 Li px 17 5.330749 1 Li pz - 103 5.313890 6 Li px 105 5.211390 6 Li pz - 104 -3.728364 6 Li py 6 -3.329216 1 Li s + 102 -46.220963 6 Li s 14 45.965517 1 Li s + 10 9.834810 1 Li s 98 -9.803117 6 Li s + 15 5.404349 1 Li px 17 5.335345 1 Li pz + 103 5.310453 6 Li px 105 5.207391 6 Li pz + 104 -3.752815 6 Li py 6 -3.420959 1 Li s - Vector 60 Occ=0.000000D+00 E= 1.455527D-01 - MO Center= 3.8D-03, -1.2D-01, 2.3D-03, r^2= 1.5D+01 + Vector 60 Occ=0.000000D+00 E= 1.451603D-01 + MO Center= 2.8D-03, -8.6D-02, 2.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.252176 1 Li s 73 -5.036524 5 Li s - 131 -5.043730 7 Li s 102 4.915354 6 Li s - 65 2.383701 5 Li s 96 -2.379861 6 Li py - 123 2.381507 7 Li s 8 -2.307155 1 Li py - 126 -2.098356 7 Li pz 66 -2.063093 5 Li px + 14 4.992036 1 Li s 73 -4.706381 5 Li s + 131 -4.706838 7 Li s 102 4.491781 6 Li s + 65 2.370553 5 Li s 123 2.370892 7 Li s + 96 -2.345273 6 Li py 8 -2.285055 1 Li py + 126 -2.102807 7 Li pz 66 -2.065595 5 Li px - Vector 61 Occ=0.000000D+00 E= 1.779813D-01 - MO Center= -5.1D-03, -5.8D-01, -7.6D-03, r^2= 1.5D+01 + Vector 61 Occ=0.000000D+00 E= 1.784751D-01 + MO Center= -6.9D-03, -6.0D-01, -9.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 8.992370 6 Li s 73 -8.358908 5 Li s - 131 -8.355493 7 Li s 14 8.239476 1 Li s - 69 -4.958237 5 Li s 127 -4.957076 7 Li s - 98 4.008723 6 Li s 10 3.789024 1 Li s - 100 2.320960 6 Li py 12 2.206195 1 Li py + 102 8.895304 6 Li s 14 8.490647 1 Li s + 73 -8.426850 5 Li s 131 -8.430835 7 Li s + 69 -4.940249 5 Li s 127 -4.939084 7 Li s + 98 3.904413 6 Li s 10 3.760291 1 Li s + 100 2.324191 6 Li py 12 2.221602 1 Li py - Vector 62 Occ=0.000000D+00 E= 1.917141D-01 - MO Center= 7.1D-03, 4.7D-01, 1.0D-02, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 1.913726D-01 + MO Center= 8.4D-03, 4.9D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.844826 5 Li dxy 145 -0.835215 7 Li dyz - 142 -0.825007 7 Li dxy 87 0.806932 5 Li dyz - 88 0.386918 5 Li dzz 141 -0.383406 7 Li dxx - 83 -0.349125 5 Li dxx 146 0.345372 7 Li dzz - 97 -0.309909 6 Li pz 9 0.304596 1 Li pz + 84 0.842982 5 Li dxy 145 -0.833230 7 Li dyz + 142 -0.821967 7 Li dxy 87 0.804445 5 Li dyz + 88 0.390491 5 Li dzz 141 -0.386856 7 Li dxx + 83 -0.352450 5 Li dxx 146 0.348653 7 Li dzz + 97 -0.303624 6 Li pz 9 0.300240 1 Li pz - Vector 63 Occ=0.000000D+00 E= 2.063617D-01 - MO Center= -2.7D-02, -6.4D-01, -3.0D-02, r^2= 9.4D+00 + Vector 63 Occ=0.000000D+00 E= 2.072404D-01 + MO Center= -2.3D-02, -6.4D-01, -2.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.369881 6 Li s 14 3.335569 1 Li s - 42 2.598551 3 H s 149 -2.576912 8 H s - 98 2.469057 6 Li s 10 -2.274377 1 Li s - 150 -1.023395 8 H s 43 1.001666 3 H s - 27 -0.751718 1 Li dyy 26 -0.731304 1 Li dxz + 102 -3.683308 6 Li s 14 3.646175 1 Li s + 42 2.596731 3 H s 149 -2.577741 8 H s + 98 2.462278 6 Li s 10 -2.308271 1 Li s + 150 -1.035695 8 H s 43 1.019158 3 H s + 27 -0.759139 1 Li dyy 114 0.755320 6 Li dxz - Vector 64 Occ=0.000000D+00 E= 2.120367D-01 - MO Center= 7.9D-05, 3.3D-01, 3.5D-03, r^2= 1.1D+01 + Vector 64 Occ=0.000000D+00 E= 2.118734D-01 + MO Center= 2.8D-03, 3.3D-01, 4.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.549747 5 Li s 131 -4.545587 7 Li s - 33 -3.864106 2 H s 53 3.856787 4 H s - 65 -0.942116 5 Li s 123 0.942972 7 Li s - 67 0.919847 5 Li py 125 -0.919205 7 Li py - 144 0.891014 7 Li dyy 86 -0.885506 5 Li dyy + 73 4.505278 5 Li s 131 -4.506346 7 Li s + 33 -3.956800 2 H s 53 3.958927 4 H s + 65 -0.933512 5 Li s 123 0.932854 7 Li s + 67 0.905813 5 Li py 125 -0.903695 7 Li py + 144 0.882826 7 Li dyy 86 -0.878235 5 Li dyy - Vector 65 Occ=0.000000D+00 E= 2.190528D-01 - MO Center= -1.6D-02, -4.0D-01, -1.8D-02, r^2= 1.1D+01 + Vector 65 Occ=0.000000D+00 E= 2.187342D-01 + MO Center= -1.4D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.647562 1 Li dyz 25 0.632599 1 Li dxy - 116 0.579946 6 Li dyz 9 0.572270 1 Li pz - 113 -0.574562 6 Li dxy 7 -0.563225 1 Li px - 97 -0.551465 6 Li pz 95 0.545464 6 Li px - 83 0.496183 5 Li dxx 88 -0.497553 5 Li dzz + 28 0.639419 1 Li dyz 25 -0.624982 1 Li dxy + 9 -0.583371 1 Li pz 116 -0.581054 6 Li dyz + 7 0.574674 1 Li px 113 0.575954 6 Li dxy + 97 0.568296 6 Li pz 95 -0.559453 6 Li px + 83 -0.495760 5 Li dxx 88 0.495194 5 Li dzz - Vector 66 Occ=0.000000D+00 E= 2.341562D-01 - MO Center= 1.4D-03, -5.1D-01, -1.3D-03, r^2= 1.3D+01 + Vector 66 Occ=0.000000D+00 E= 2.336828D-01 + MO Center= -8.7D-04, -5.2D-01, -3.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 7.731424 5 Li s 131 -7.724581 7 Li s - 33 -5.352019 2 H s 53 5.350206 4 H s - 32 -2.106124 2 H s 52 2.107528 4 H s - 69 -1.810227 5 Li s 127 1.811709 7 Li s - 65 -1.688435 5 Li s 123 1.686350 7 Li s + 73 7.518118 5 Li s 131 -7.519994 7 Li s + 33 -5.386592 2 H s 53 5.393450 4 H s + 32 -2.072337 2 H s 52 2.079530 4 H s + 69 -1.819959 5 Li s 127 1.822575 7 Li s + 65 -1.645968 5 Li s 123 1.644077 7 Li s - Vector 67 Occ=0.000000D+00 E= 2.426743D-01 - MO Center= 1.9D-02, -3.7D-01, 1.6D-02, r^2= 1.1D+01 + Vector 67 Occ=0.000000D+00 E= 2.443170D-01 + MO Center= 1.3D-02, -3.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.315810 1 Li s 98 6.339279 6 Li s - 32 -5.812787 2 H s 52 -5.812012 4 H s - 69 -4.664119 5 Li s 127 -4.665503 7 Li s - 33 -3.092416 2 H s 53 -3.087067 4 H s - 125 -2.355383 7 Li py 67 -2.343424 5 Li py + 10 6.393466 1 Li s 98 6.397514 6 Li s + 32 -5.893835 2 H s 52 -5.892301 4 H s + 69 -4.709508 5 Li s 127 -4.705539 7 Li s + 33 -3.160555 2 H s 53 -3.158072 4 H s + 125 -2.311268 7 Li py 67 -2.295689 5 Li py - Vector 68 Occ=0.000000D+00 E= 2.595311D-01 - MO Center= -4.7D-03, -6.7D-02, -4.4D-03, r^2= 1.7D+01 + Vector 68 Occ=0.000000D+00 E= 2.595058D-01 + MO Center= -4.6D-03, -6.2D-02, -4.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 8.504659 1 Li s 73 -8.473620 5 Li s - 131 -8.467394 7 Li s 102 8.355040 6 Li s - 65 3.473675 5 Li s 123 3.469800 7 Li s - 96 -2.614593 6 Li py 126 -2.626022 7 Li pz - 66 -2.575320 5 Li px 68 2.543512 5 Li pz + 14 8.264587 1 Li s 73 -8.187782 5 Li s + 131 -8.188664 7 Li s 102 8.030264 6 Li s + 65 3.397121 5 Li s 123 3.397569 7 Li s + 126 -2.610525 7 Li pz 66 -2.558477 5 Li px + 96 -2.531760 6 Li py 68 2.516453 5 Li pz - Vector 69 Occ=0.000000D+00 E= 2.690522D-01 - MO Center= -2.7D-02, -9.6D-01, -3.1D-02, r^2= 1.8D+01 + Vector 69 Occ=0.000000D+00 E= 2.689531D-01 + MO Center= -2.0D-02, -9.4D-01, -2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 30.772862 1 Li s 102 -30.836024 6 Li s - 6 -7.499859 1 Li s 94 7.487879 6 Li s - 7 -5.978825 1 Li px 9 -5.891371 1 Li pz - 95 -5.908404 6 Li px 97 -5.803371 6 Li pz - 15 3.407711 1 Li px 17 3.365006 1 Li pz + 14 30.808471 1 Li s 102 -30.861311 6 Li s + 6 -7.605787 1 Li s 94 7.600802 6 Li s + 7 -6.016849 1 Li px 9 -5.929542 1 Li pz + 95 -5.951075 6 Li px 97 -5.845255 6 Li pz + 15 3.403402 1 Li px 17 3.360238 1 Li pz - Vector 70 Occ=0.000000D+00 E= 2.723139D-01 - MO Center= 1.4D-03, 9.9D-02, 2.3D-03, r^2= 1.2D+01 + Vector 70 Occ=0.000000D+00 E= 2.715933D-01 + MO Center= -2.1D-03, 1.0D-01, -1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.019958 5 Li s 127 7.021512 7 Li s - 10 -3.200219 1 Li s 98 -3.026077 6 Li s - 33 -2.574820 2 H s 53 -2.573552 4 H s - 43 -2.404922 3 H s 150 -2.308277 8 H s - 102 -2.050288 6 Li s 32 -1.825818 2 H s + 69 6.984036 5 Li s 127 6.984197 7 Li s + 10 -3.108322 1 Li s 98 -2.992999 6 Li s + 33 -2.612255 2 H s 53 -2.613190 4 H s + 43 -2.403495 3 H s 150 -2.315780 8 H s + 102 -1.941964 6 Li s 32 -1.760354 2 H s - Vector 71 Occ=0.000000D+00 E= 2.829977D-01 - MO Center= -5.4D-02, -4.1D-01, -5.5D-02, r^2= 1.2D+01 + Vector 71 Occ=0.000000D+00 E= 2.823413D-01 + MO Center= 2.6D-05, 7.8D-01, 3.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.487724 5 Li s 131 -2.485880 7 Li s - 69 1.716844 5 Li s 127 -1.703734 7 Li s - 72 1.044872 5 Li pz 128 -1.036735 7 Li px - 112 -0.970418 6 Li dxx 117 0.970377 6 Li dzz - 24 -0.890809 1 Li dxx 29 0.889685 1 Li dzz + 73 5.816171 5 Li s 131 -5.817799 7 Li s + 69 4.004808 5 Li s 127 -4.005176 7 Li s + 33 -2.019269 2 H s 53 2.018487 4 H s + 72 1.691371 5 Li pz 128 -1.666735 7 Li px + 130 1.621910 7 Li pz 70 -1.593493 5 Li px - Vector 72 Occ=0.000000D+00 E= 2.836238D-01 - MO Center= 5.9D-02, 5.4D-01, 6.1D-02, r^2= 1.2D+01 + Vector 72 Occ=0.000000D+00 E= 2.840383D-01 + MO Center= 3.9D-03, -6.5D-01, 6.4D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 5.423165 5 Li s 131 -5.408505 7 Li s - 69 3.711782 5 Li s 127 -3.713025 7 Li s - 33 -1.788500 2 H s 53 1.792298 4 H s - 130 1.682903 7 Li pz 70 -1.659873 5 Li px - 72 1.363881 5 Li pz 128 -1.337660 7 Li px + 24 1.032579 1 Li dxx 29 -1.031302 1 Li dzz + 112 1.028615 6 Li dxx 117 -1.029874 6 Li dzz + 73 0.587658 5 Li s 131 -0.589312 7 Li s + 70 -0.547684 5 Li px 130 0.544889 7 Li pz + 127 -0.403343 7 Li s 69 0.401026 5 Li s - Vector 73 Occ=0.000000D+00 E= 3.022399D-01 - MO Center= -3.0D-03, 5.7D-01, 1.6D-06, r^2= 1.5D+01 + Vector 73 Occ=0.000000D+00 E= 3.021257D-01 + MO Center= 1.2D-04, 5.7D-01, 3.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 7.965607 1 Li s 73 -7.324716 5 Li s - 131 -7.322794 7 Li s 102 6.304723 6 Li s - 65 4.231623 5 Li s 123 4.229474 7 Li s - 96 -3.469094 6 Li py 8 -3.420018 1 Li py - 33 -3.352271 2 H s 53 -3.348122 4 H s + 14 7.632661 1 Li s 73 -7.222566 5 Li s + 131 -7.220667 7 Li s 102 6.414540 6 Li s + 65 4.254454 5 Li s 123 4.253844 7 Li s + 96 -3.492931 6 Li py 8 -3.439097 1 Li py + 33 -3.312559 2 H s 53 -3.314104 4 H s - Vector 74 Occ=0.000000D+00 E= 3.124255D-01 - MO Center= 2.1D-02, 1.0D-01, 2.1D-02, r^2= 1.2D+01 + Vector 74 Occ=0.000000D+00 E= 3.119966D-01 + MO Center= 1.9D-02, 1.1D-01, 1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -18.808768 6 Li s 14 18.061363 1 Li s - 94 3.617498 6 Li s 6 -3.378023 1 Li s - 95 -3.230233 6 Li px 97 -3.176053 6 Li pz - 7 -3.128238 1 Li px 9 -3.080414 1 Li pz - 26 -2.337473 1 Li dxz 114 2.344174 6 Li dxz + 102 -18.148688 6 Li s 14 17.585223 1 Li s + 94 3.574470 6 Li s 6 -3.374785 1 Li s + 95 -3.140343 6 Li px 97 -3.087340 6 Li pz + 7 -3.057612 1 Li px 9 -3.010015 1 Li pz + 26 -2.311753 1 Li dxz 114 2.308554 6 Li dxz - Vector 75 Occ=0.000000D+00 E= 3.234532D-01 - MO Center= -2.3D-02, -2.4D-01, -2.4D-02, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.241038D-01 + MO Center= -2.1D-02, -2.5D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -14.084867 6 Li s 14 13.991845 1 Li s - 98 7.428083 6 Li s 10 -7.313048 1 Li s - 149 -2.779663 8 H s 42 2.679395 3 H s - 6 -2.356782 1 Li s 7 -2.303784 1 Li px - 95 -2.288700 6 Li px 9 -2.270376 1 Li pz + 102 -15.072435 6 Li s 14 14.944331 1 Li s + 98 7.422546 6 Li s 10 -7.305201 1 Li s + 149 -2.656136 8 H s 42 2.579022 3 H s + 6 -2.482055 1 Li s 7 -2.416526 1 Li px + 95 -2.405075 6 Li px 9 -2.382965 1 Li pz - Vector 76 Occ=0.000000D+00 E= 3.331061D-01 - MO Center= -3.1D-03, -2.4D-01, -1.6D-03, r^2= 1.4D+01 + Vector 76 Occ=0.000000D+00 E= 3.337556D-01 + MO Center= -4.8D-03, -2.8D-01, -5.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 11.705489 5 Li s 131 -11.715226 7 Li s - 97 -3.015595 6 Li pz 9 -2.968247 1 Li pz - 95 2.965934 6 Li px 7 2.916722 1 Li px - 67 2.509492 5 Li py 125 -2.486235 7 Li py - 126 -2.352637 7 Li pz 66 2.302816 5 Li px + 73 10.860044 5 Li s 131 -10.860797 7 Li s + 97 -3.000482 6 Li pz 9 -2.977300 1 Li pz + 95 2.951758 6 Li px 7 2.928529 1 Li px + 32 2.454056 2 H s 52 -2.453981 4 H s + 67 2.283262 5 Li py 125 -2.261649 7 Li py - Vector 77 Occ=0.000000D+00 E= 3.357183D-01 - MO Center= 1.2D-02, -8.9D-02, 1.1D-02, r^2= 9.3D+00 + Vector 77 Occ=0.000000D+00 E= 3.357284D-01 + MO Center= 1.1D-02, -6.4D-02, 1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.968136 1 Li s 73 -5.551815 5 Li s - 131 -5.514381 7 Li s 102 5.325786 6 Li s - 69 4.599747 5 Li s 127 4.592360 7 Li s - 10 -4.073058 1 Li s 98 -3.659641 6 Li s - 43 -3.404697 3 H s 150 -3.209295 8 H s + 14 5.666856 1 Li s 73 -5.245508 5 Li s + 131 -5.246060 7 Li s 102 5.050560 6 Li s + 69 4.564139 5 Li s 127 4.566583 7 Li s + 10 -4.054714 1 Li s 98 -3.631986 6 Li s + 43 -3.430598 3 H s 150 -3.254792 8 H s - Vector 78 Occ=0.000000D+00 E= 3.501321D-01 - MO Center= 5.5D-03, 8.7D-01, 9.9D-03, r^2= 1.3D+01 + Vector 78 Occ=0.000000D+00 E= 3.496065D-01 + MO Center= 1.0D-02, 9.2D-01, 1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -6.284333 5 Li s 131 6.274662 7 Li s - 32 5.941778 2 H s 52 -5.939081 4 H s - 67 -3.845881 5 Li py 125 3.836990 7 Li py - 65 3.627968 5 Li s 123 -3.627075 7 Li s - 69 2.236617 5 Li s 127 -2.238551 7 Li s + 73 6.902905 5 Li s 131 -6.906371 7 Li s + 32 -5.853673 2 H s 52 5.853288 4 H s + 67 3.904071 5 Li py 125 -3.898122 7 Li py + 65 -3.719891 5 Li s 123 3.719849 7 Li s + 69 -2.377332 5 Li s 127 2.375147 7 Li s - Vector 79 Occ=0.000000D+00 E= 3.649245D-01 - MO Center= -4.9D-02, -4.9D-01, -3.7D-02, r^2= 1.1D+01 + Vector 79 Occ=0.000000D+00 E= 3.652474D-01 + MO Center= -2.9D-02, -4.6D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -7.852487 7 Li s 73 7.741512 5 Li s - 69 -3.875021 5 Li s 127 3.863521 7 Li s - 65 -2.524414 5 Li s 123 2.529401 7 Li s - 68 -1.846216 5 Li pz 124 1.814780 7 Li px - 126 -1.795008 7 Li pz 66 1.771750 5 Li px + 73 7.870797 5 Li s 131 -7.825656 7 Li s + 69 -3.812744 5 Li s 127 3.817285 7 Li s + 65 -2.448981 5 Li s 123 2.449412 7 Li s + 68 -1.822642 5 Li pz 124 1.800189 7 Li px + 126 -1.800107 7 Li pz 66 1.766531 5 Li px - Vector 80 Occ=0.000000D+00 E= 3.660943D-01 - MO Center= 9.9D-03, -3.1D-01, -9.5D-04, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.665734D-01 + MO Center= 2.4D-03, -2.6D-01, 3.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 9.050954 6 Li s 14 8.681874 1 Li s - 73 -8.675127 5 Li s 131 -8.574380 7 Li s - 33 3.442126 2 H s 53 3.459223 4 H s - 32 -2.917754 2 H s 52 -2.903965 4 H s - 98 -2.888887 6 Li s 67 -2.821801 5 Li py + 102 8.278257 6 Li s 14 8.037530 1 Li s + 73 -7.918691 5 Li s 131 -7.948174 7 Li s + 33 3.409750 2 H s 53 3.405927 4 H s + 32 -3.105206 2 H s 52 -3.109563 4 H s + 67 -2.666482 5 Li py 98 -2.670385 6 Li s - Vector 81 Occ=0.000000D+00 E= 3.733764D-01 - MO Center= 2.3D-02, -6.0D-01, 2.0D-02, r^2= 1.1D+01 + Vector 81 Occ=0.000000D+00 E= 3.732712D-01 + MO Center= 1.1D-02, -6.1D-01, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 -1.242500 6 Li pz 99 1.220534 6 Li px - 9 -1.212161 1 Li pz 13 1.174263 1 Li pz - 7 1.152371 1 Li px 11 -1.147130 1 Li px - 97 1.107961 6 Li pz 95 -1.052146 6 Li px - 103 -1.008526 6 Li px 105 0.994901 6 Li pz + 101 -1.222411 6 Li pz 99 1.203724 6 Li px + 13 1.179058 1 Li pz 11 -1.160911 1 Li px + 9 -1.143024 1 Li pz 7 1.128065 1 Li px + 97 1.066916 6 Li pz 95 -1.052731 6 Li px + 105 0.991589 6 Li pz 103 -0.974792 6 Li px - Vector 82 Occ=0.000000D+00 E= 3.737009D-01 - MO Center= 1.2D-02, 5.6D-01, 1.5D-02, r^2= 1.1D+01 + Vector 82 Occ=0.000000D+00 E= 3.739362D-01 + MO Center= 1.3D-02, 5.4D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 6.415719 6 Li s 14 6.203579 1 Li s - 73 -6.072821 5 Li s 131 -6.075720 7 Li s - 42 2.729149 3 H s 149 2.731867 8 H s - 32 1.897088 2 H s 52 1.903072 4 H s - 125 -1.802929 7 Li py 67 -1.791740 5 Li py + 102 7.224088 6 Li s 14 7.110299 1 Li s + 73 -6.910710 5 Li s 131 -6.922974 7 Li s + 42 2.863173 3 H s 149 2.846383 8 H s + 67 -2.017728 5 Li py 125 -2.024558 7 Li py + 6 -1.664522 1 Li s 94 -1.643295 6 Li s - Vector 83 Occ=0.000000D+00 E= 3.869695D-01 - MO Center= -1.4D-02, -2.5D-01, -1.7D-02, r^2= 1.0D+01 + Vector 83 Occ=0.000000D+00 E= 3.873737D-01 + MO Center= -1.2D-02, -2.3D-01, -1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 12.059575 1 Li s 102 -11.925846 6 Li s - 15 1.951178 1 Li px 103 1.947802 6 Li px - 17 1.921714 1 Li pz 105 1.918696 6 Li pz - 10 1.845610 1 Li s 12 1.776644 1 Li py - 98 -1.745572 6 Li s 100 -1.739921 6 Li py + 14 12.434028 1 Li s 102 -12.358863 6 Li s + 10 2.226488 1 Li s 98 -2.157876 6 Li s + 15 1.977198 1 Li px 103 1.976883 6 Li px + 17 1.944553 1 Li pz 105 1.947091 6 Li pz + 12 1.759094 1 Li py 100 -1.743396 6 Li py - Vector 84 Occ=0.000000D+00 E= 3.960520D-01 - MO Center= -6.9D-03, -3.5D-01, -7.1D-03, r^2= 1.3D+01 + Vector 84 Occ=0.000000D+00 E= 3.963711D-01 + MO Center= -8.7D-03, -3.9D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.180610 2 H s 53 3.173195 4 H s - 6 2.362243 1 Li s 94 2.353354 6 Li s - 102 -2.209937 6 Li s 14 -1.740440 1 Li s - 73 1.634081 5 Li s 131 1.641849 7 Li s - 24 -1.385882 1 Li dxx 29 -1.387325 1 Li dzz + 33 3.277615 2 H s 53 3.278921 4 H s + 6 2.374001 1 Li s 94 2.344164 6 Li s + 102 -2.256335 6 Li s 14 -1.984622 1 Li s + 73 1.784289 5 Li s 131 1.781496 7 Li s + 24 -1.363254 1 Li dxx 29 -1.368460 1 Li dzz - Vector 85 Occ=0.000000D+00 E= 4.005285D-01 - MO Center= -2.2D-02, -1.1D+00, -2.9D-02, r^2= 9.8D+00 + Vector 85 Occ=0.000000D+00 E= 4.011312D-01 + MO Center= -2.2D-02, -1.2D+00, -2.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.907867 1 Li s 98 -9.907260 6 Li s - 11 2.582606 1 Li px 99 2.556461 6 Li px - 13 2.537277 1 Li pz 101 2.514219 6 Li pz - 8 2.455027 1 Li py 94 -2.380547 6 Li s - 96 -2.377877 6 Li py 6 2.313465 1 Li s + 10 9.936366 1 Li s 98 -9.948403 6 Li s + 11 2.600597 1 Li px 99 2.580376 6 Li px + 8 2.557009 1 Li py 13 2.558446 1 Li pz + 101 2.538672 6 Li pz 96 -2.481707 6 Li py + 94 -2.253175 6 Li s 6 2.192612 1 Li s - Vector 86 Occ=0.000000D+00 E= 4.109845D-01 - MO Center= -7.8D-03, -2.2D-01, -1.0D-02, r^2= 1.1D+01 + Vector 86 Occ=0.000000D+00 E= 4.104014D-01 + MO Center= -5.6D-03, -2.0D-01, -5.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 6.221675 2 H s 52 -6.210480 4 H s - 9 -2.267723 1 Li pz 7 2.225366 1 Li px - 97 -2.226658 6 Li pz 33 -2.205244 2 H s - 53 2.210963 4 H s 95 2.192091 6 Li px - 73 1.498869 5 Li s 131 -1.500668 7 Li s + 32 5.998787 2 H s 52 -6.001831 4 H s + 33 -2.369923 2 H s 53 2.367559 4 H s + 9 -2.222349 1 Li pz 7 2.187505 1 Li px + 97 -2.188255 6 Li pz 95 2.152522 6 Li px + 73 1.562986 5 Li s 131 -1.560820 7 Li s - Vector 87 Occ=0.000000D+00 E= 4.226516D-01 - MO Center= 5.6D-03, 5.7D-01, 1.3D-02, r^2= 9.9D+00 + Vector 87 Occ=0.000000D+00 E= 4.218307D-01 + MO Center= 8.0D-03, 5.8D-01, 1.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.784124 5 Li px 124 -1.757722 7 Li px - 126 -1.758840 7 Li pz 68 1.724110 5 Li pz - 116 1.244672 6 Li dyz 28 -1.228460 1 Li dyz - 113 -1.222598 6 Li dxy 25 1.212197 1 Li dxy - 97 1.205046 6 Li pz 95 -1.185767 6 Li px + 66 1.763210 5 Li px 124 -1.739481 7 Li px + 126 -1.735032 7 Li pz 68 1.710915 5 Li pz + 116 1.240792 6 Li dyz 113 -1.220072 6 Li dxy + 28 -1.212835 1 Li dyz 25 1.194777 1 Li dxy + 97 1.193174 6 Li pz 95 -1.173961 6 Li px - Vector 88 Occ=0.000000D+00 E= 4.284641D-01 - MO Center= -1.1D-02, -3.8D-01, -1.3D-02, r^2= 8.8D+00 + Vector 88 Occ=0.000000D+00 E= 4.294753D-01 + MO Center= -1.1D-02, -4.3D-01, -1.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.612571 2 H s 52 -4.613961 4 H s - 73 -3.785802 5 Li s 131 3.789388 7 Li s - 33 3.447339 2 H s 53 -3.439920 4 H s - 67 -2.172701 5 Li py 125 2.170628 7 Li py - 86 1.703566 5 Li dyy 144 -1.693908 7 Li dyy + 32 4.837813 2 H s 52 -4.850560 4 H s + 73 -3.760571 5 Li s 131 3.771594 7 Li s + 33 3.381095 2 H s 53 -3.379858 4 H s + 67 -2.115500 5 Li py 125 2.108693 7 Li py + 86 1.671981 5 Li dyy 144 -1.657249 7 Li dyy - Vector 89 Occ=0.000000D+00 E= 4.329816D-01 - MO Center= 1.4D-01, -6.5D-02, 1.3D-01, r^2= 1.0D+01 + Vector 89 Occ=0.000000D+00 E= 4.327201D-01 + MO Center= 1.4D-01, -4.7D-02, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.065194 8 H s 14 3.392701 1 Li s - 42 -3.285708 3 H s 102 -2.835165 6 Li s - 98 -2.657316 6 Li s 69 2.057400 5 Li s - 127 2.044909 7 Li s 150 -2.021755 8 H s - 66 -1.805339 5 Li px 126 -1.772966 7 Li pz + 149 4.037605 8 H s 14 3.521290 1 Li s + 42 -3.285997 3 H s 102 -2.981786 6 Li s + 98 -2.613213 6 Li s 69 2.022579 5 Li s + 127 2.019702 7 Li s 150 -1.949815 8 H s + 66 -1.804406 5 Li px 126 -1.778693 7 Li pz - Vector 90 Occ=0.000000D+00 E= 4.342578D-01 - MO Center= -1.2D-01, 4.7D-01, -1.1D-01, r^2= 1.1D+01 + Vector 90 Occ=0.000000D+00 E= 4.337916D-01 + MO Center= -1.2D-01, 4.8D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.408833 5 Li s 127 11.404792 7 Li s - 10 -7.348549 1 Li s 98 -6.926822 6 Li s - 43 -5.524930 3 H s 150 -4.957192 8 H s - 42 2.532423 3 H s 130 -2.456497 7 Li pz - 70 -2.417354 5 Li px 12 -2.210963 1 Li py + 69 11.326033 5 Li s 127 11.322415 7 Li s + 10 -7.297706 1 Li s 98 -6.845023 6 Li s + 43 -5.486762 3 H s 150 -4.971955 8 H s + 42 2.502251 3 H s 130 -2.451682 7 Li pz + 70 -2.410208 5 Li px 12 -2.191950 1 Li py - Vector 91 Occ=0.000000D+00 E= 4.500972D-01 - MO Center= -2.6D-02, -6.8D-01, -2.9D-02, r^2= 1.1D+01 + Vector 91 Occ=0.000000D+00 E= 4.502144D-01 + MO Center= -2.0D-02, -6.8D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -3.260317 1 Li pz 97 3.254282 6 Li pz - 7 3.212199 1 Li px 95 -3.207857 6 Li px - 116 2.157170 6 Li dyz 113 -2.104200 6 Li dxy - 28 -2.075606 1 Li dyz 25 2.053794 1 Li dxy - 142 1.688994 7 Li dxy 84 -1.674932 5 Li dxy + 9 -3.274288 1 Li pz 97 3.271513 6 Li pz + 7 3.223305 1 Li px 95 -3.220618 6 Li px + 116 2.166491 6 Li dyz 113 -2.116165 6 Li dxy + 28 -2.058895 1 Li dyz 25 2.041251 1 Li dxy + 142 1.684098 7 Li dxy 84 -1.655546 5 Li dxy - Vector 92 Occ=0.000000D+00 E= 4.532187D-01 - MO Center= -1.0D-02, -3.3D-01, -1.1D-02, r^2= 1.0D+01 + Vector 92 Occ=0.000000D+00 E= 4.537479D-01 + MO Center= -5.9D-03, -3.4D-01, -7.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.304125 3 H s 149 2.165117 8 H s - 8 2.050800 1 Li py 96 2.030665 6 Li py - 68 -1.904340 5 Li pz 124 -1.894475 7 Li px - 126 1.891407 7 Li pz 66 1.877768 5 Li px - 88 -1.686813 5 Li dzz 141 -1.681365 7 Li dxx + 42 2.331548 3 H s 149 2.213977 8 H s + 8 2.020294 1 Li py 96 2.017460 6 Li py + 68 -1.934724 5 Li pz 124 -1.908685 7 Li px + 126 1.913505 7 Li pz 66 1.885948 5 Li px + 88 -1.696416 5 Li dzz 141 -1.682843 7 Li dxx - Vector 93 Occ=0.000000D+00 E= 4.665796D-01 - MO Center= 1.3D-02, -2.1D-01, 9.2D-03, r^2= 1.2D+01 + Vector 93 Occ=0.000000D+00 E= 4.673520D-01 + MO Center= 4.3D-03, -2.2D-01, 3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 4.676752 5 Li s 131 -4.675301 7 Li s - 32 3.716143 2 H s 52 -3.717390 4 H s - 67 -3.467870 5 Li py 125 3.455128 7 Li py - 69 -3.090058 5 Li s 127 3.076978 7 Li s - 86 2.502607 5 Li dyy 144 -2.489789 7 Li dyy + 73 4.450143 5 Li s 131 -4.447627 7 Li s + 32 3.795014 2 H s 52 -3.795093 4 H s + 67 -3.502761 5 Li py 125 3.487496 7 Li py + 69 -2.992961 5 Li s 127 2.990077 7 Li s + 86 2.523843 5 Li dyy 144 -2.512122 7 Li dyy - Vector 94 Occ=0.000000D+00 E= 4.818810D-01 - MO Center= -3.5D-02, -7.0D-01, -3.9D-02, r^2= 1.1D+01 + Vector 94 Occ=0.000000D+00 E= 4.817875D-01 + MO Center= -2.7D-02, -7.1D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.712957 2 H s 52 4.709348 4 H s - 10 3.799954 1 Li s 33 -3.681386 2 H s - 53 -3.685704 4 H s 98 3.648765 6 Li s - 102 -2.526879 6 Li s 73 2.348550 5 Li s - 131 2.351383 7 Li s 14 -2.318455 1 Li s + 32 4.726315 2 H s 52 4.730792 4 H s + 10 3.791055 1 Li s 33 -3.687695 2 H s + 53 -3.686946 4 H s 98 3.673266 6 Li s + 102 -2.447428 6 Li s 14 -2.311230 1 Li s + 73 2.305078 5 Li s 131 2.305696 7 Li s - Vector 95 Occ=0.000000D+00 E= 4.880860D-01 - MO Center= 2.0D-03, -3.2D-01, 5.1D-04, r^2= 1.1D+01 + Vector 95 Occ=0.000000D+00 E= 4.883596D-01 + MO Center= -4.6D-03, -2.7D-01, -5.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.334077 1 Li py 96 -4.351687 6 Li py - 14 -3.683361 1 Li s 102 3.555796 6 Li s - 114 2.736394 6 Li dxz 43 2.702619 3 H s - 26 -2.549359 1 Li dxz 115 -2.481822 6 Li dyy - 150 -2.492173 8 H s 27 2.289649 1 Li dyy + 8 4.318943 1 Li py 96 -4.278959 6 Li py + 14 -3.794409 1 Li s 102 3.724610 6 Li s + 43 2.849594 3 H s 150 -2.693189 8 H s + 114 2.608784 6 Li dxz 115 -2.472245 6 Li dyy + 26 -2.445347 1 Li dxz 27 2.317254 1 Li dyy - Vector 96 Occ=0.000000D+00 E= 5.356131D-01 - MO Center= 4.9D-02, 5.7D-01, 5.2D-02, r^2= 9.2D+00 + Vector 96 Occ=0.000000D+00 E= 5.373574D-01 + MO Center= 8.1D-02, 5.1D-01, 8.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 4.773472 3 H s 149 -4.774708 8 H s - 150 4.330794 8 H s 43 -4.292011 3 H s - 95 -4.010091 6 Li px 94 3.950368 6 Li s - 97 -3.943304 6 Li pz 6 -3.841415 1 Li s - 7 -3.810601 1 Li px 9 -3.749856 1 Li pz + 42 4.735236 3 H s 149 -4.692895 8 H s + 150 4.330433 8 H s 94 4.159452 6 Li s + 95 -4.140240 6 Li px 97 -4.069730 6 Li pz + 43 -3.995135 3 H s 6 -3.907265 1 Li s + 7 -3.699733 1 Li px 9 -3.638865 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 5.395940D-01 + MO Center= -5.7D-02, 3.9D-01, -5.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.119298 1 Li s 73 -4.953837 5 Li s + 131 -4.952895 7 Li s 102 4.783959 6 Li s + 67 -3.845297 5 Li py 125 -3.814629 7 Li py + 96 -3.587767 6 Li py 8 -3.377759 1 Li py + 68 3.028092 5 Li pz 124 2.999624 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.982812D-01 + MO Center= -2.2D-03, -2.2D-01, -3.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.156249 1 Li s 102 -20.939631 6 Li s + 7 -5.640652 1 Li px 9 -5.562781 1 Li pz + 95 -5.500009 6 Li px 97 -5.399320 6 Li pz + 6 -4.781539 1 Li s 94 4.764181 6 Li s + 10 3.252944 1 Li s 98 -3.254776 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.343123D-01 + MO Center= 6.2D-03, 4.0D-01, 8.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.831442 5 Li s 131 -11.836158 7 Li s + 126 -4.122220 7 Li pz 66 4.039404 5 Li px + 68 -3.962709 5 Li pz 124 3.916668 7 Li px + 67 3.570651 5 Li py 125 -3.530444 7 Li py + 143 -2.814970 7 Li dxz 85 2.798906 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.711615D-01 + MO Center= -2.0D-03, -5.3D-02, -2.1D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.954946 1 Li s 102 8.966806 6 Li s + 73 -8.747097 5 Li s 131 -8.742478 7 Li s + 65 4.316384 5 Li s 123 4.317121 7 Li s + 96 -3.781393 6 Li py 8 -3.617505 1 Li py + 126 -2.900025 7 Li pz 66 -2.851210 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.072723D-01 + MO Center= 2.5D-02, 9.8D-01, 3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.788810 2 H s 52 -3.790846 4 H s + 67 -2.534194 5 Li py 125 2.521698 7 Li py + 73 -2.183748 5 Li s 131 2.182647 7 Li s + 86 1.634383 5 Li dyy 144 -1.618795 7 Li dyy + 145 -1.598729 7 Li dyz 84 1.567201 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.347558D-01 + MO Center= 4.1D-03, 1.4D-01, 5.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.973724 1 Li s 94 2.951716 6 Li s + 42 2.768712 3 H s 149 2.678943 8 H s + 32 -1.767846 2 H s 52 -1.768467 4 H s + 68 -1.744907 5 Li pz 126 1.741928 7 Li pz + 102 1.725589 6 Li s 66 1.716841 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.560354D-01 + MO Center= -2.3D-02, -2.8D-01, -2.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.996508 1 Li pz 7 0.980811 1 Li px + 97 0.982838 6 Li pz 95 -0.967793 6 Li px + 24 0.848746 1 Li dxx 29 -0.851664 1 Li dzz + 112 0.788025 6 Li dxx 117 -0.784217 6 Li dzz + 116 0.672956 6 Li dyz 113 -0.654472 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.640369D-01 + MO Center= 6.6D-03, -6.4D-01, 3.6D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.363921 2 H s 52 -2.363493 4 H s + 97 -0.847282 6 Li pz 95 0.833907 6 Li px + 69 0.790639 5 Li s 127 -0.789485 7 Li s + 9 -0.774450 1 Li pz 7 0.762307 1 Li px + 112 -0.714292 6 Li dxx 117 0.713650 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.735574D-01 + MO Center= -1.1D-02, -6.8D-01, -1.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.206167 6 Li s 10 2.148424 1 Li s + 94 1.434443 6 Li s 102 1.441080 6 Li s + 6 -1.422056 1 Li s 14 -1.387280 1 Li s + 43 -1.330198 3 H s 150 1.317124 8 H s + 115 -1.071865 6 Li dyy 27 1.026937 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.141061D-01 + MO Center= 1.1D-02, 6.6D-01, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.671299 3 H pz 156 0.667714 8 H pz + 47 0.659942 3 H px 154 -0.656256 8 H px + 24 -0.627512 1 Li dxx 29 0.629823 1 Li dzz + 9 0.600483 1 Li pz 112 -0.596154 6 Li dxx + 117 0.596176 6 Li dzz 7 -0.590027 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.595674D-01 + MO Center= 2.1D-02, 9.6D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.714755 6 Li s 14 2.680054 1 Li s + 73 -2.662211 5 Li s 131 -2.660215 7 Li s + 43 -1.671333 3 H s 150 -1.607296 8 H s + 33 1.380010 2 H s 53 1.364824 4 H s + 126 -1.091922 7 Li pz 8 -1.085207 1 Li py + + Vector 108 Occ=0.000000D+00 E= 9.657097D-01 + MO Center= -6.4D-03, -2.8D-01, -8.4D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.567241 2 H s 52 -4.578374 4 H s + 65 2.111104 5 Li s 123 -2.110027 7 Li s + 53 1.840592 4 H s 33 -1.825721 2 H s + 67 -1.269807 5 Li py 125 1.255706 7 Li py + 85 -1.230085 5 Li dxz 143 1.234218 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.839571D-01 + MO Center= -9.4D-03, -4.6D-01, -1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.316831 5 Li s 127 -2.316085 7 Li s + 6 2.134100 1 Li s 94 2.101463 6 Li s + 14 -1.372770 1 Li s 73 1.272999 5 Li s + 131 1.273631 7 Li s 33 1.210314 2 H s + 53 1.205870 4 H s 98 1.111175 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.010854D+00 + MO Center= 2.5D-02, 1.1D+00, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.013901 6 Li s 14 11.920314 1 Li s + 42 2.934784 3 H s 149 -2.878174 8 H s + 7 -2.066737 1 Li px 9 -2.040689 1 Li pz + 95 -2.017055 6 Li px 97 -1.977309 6 Li pz + 96 1.569363 6 Li py 15 1.428061 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.081956D+00 + MO Center= 4.1D-03, 3.3D-02, 4.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.543409 2 H s 52 4.544505 4 H s + 65 -3.847290 5 Li s 123 -3.846142 7 Li s + 69 2.286018 5 Li s 127 2.286164 7 Li s + 10 -2.204856 1 Li s 98 -2.206723 6 Li s + 149 1.737349 8 H s 42 1.717238 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.103395D+00 + MO Center= -1.4D-02, -8.4D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.664208 5 Li s 127 1.664508 7 Li s + 98 -1.316649 6 Li s 10 -1.306081 1 Li s + 108 -1.210632 6 Li dxz 20 -1.188059 1 Li dxz + 43 -0.956708 3 H s 26 0.931784 1 Li dxz + 114 0.925973 6 Li dxz 150 -0.928258 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.147162D+00 + MO Center= 8.9D-03, 4.2D-01, 1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.654652 1 Li s 102 -7.656761 6 Li s + 6 2.844879 1 Li s 94 -2.712974 6 Li s + 41 2.484069 3 H s 148 -2.483776 8 H s + 10 1.793357 1 Li s 98 -1.688601 6 Li s + 24 -1.331980 1 Li dxx 27 -1.322931 1 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.159068D+00 + MO Center= -7.7D-03, -6.7D-01, -1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.726124 1 Li dyz 19 0.711147 1 Li dxy + 110 0.703950 6 Li dyz 107 -0.696665 6 Li dxy + 28 0.512600 1 Li dyz 116 -0.507818 6 Li dyz + 25 -0.503102 1 Li dxy 113 0.501492 6 Li dxy + 136 -0.472213 7 Li dxy 81 0.466339 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.169841D+00 + MO Center= 6.4D-03, -9.0D-03, 5.5D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.184728 6 Li s 6 4.040600 1 Li s + 14 -3.638882 1 Li s 73 3.342692 5 Li s + 131 3.340957 7 Li s 102 -3.046397 6 Li s + 65 -3.015681 5 Li s 123 -3.011757 7 Li s + 98 2.766346 6 Li s 10 2.616412 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.175326D+00 + MO Center= -9.4D-03, 8.0D-02, -8.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.849700 5 Li s 123 -4.851651 7 Li s + 69 2.620053 5 Li s 127 -2.621754 7 Li s + 73 -2.279397 5 Li s 131 2.281570 7 Li s + 141 1.283687 7 Li dxx 88 -1.275341 5 Li dzz + 83 -1.259311 5 Li dxx 146 1.245667 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.181299D+00 + MO Center= -3.0D-03, 3.8D-01, -1.2D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.600459 6 Li s 14 4.331756 1 Li s + 10 2.447394 1 Li s 98 -2.330144 6 Li s + 6 1.478324 1 Li s 148 1.327324 8 H s + 41 -1.316536 3 H s 94 -1.295206 6 Li s + 27 -1.018277 1 Li dyy 115 1.018915 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.216079D+00 + MO Center= -9.9D-04, -1.4D-01, -1.5D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.047869 6 Li dyz 113 -1.027044 6 Li dxy + 97 1.021720 6 Li pz 95 -1.005283 6 Li px + 28 -0.984286 1 Li dyz 25 0.973430 1 Li dxy + 9 -0.948477 1 Li pz 7 0.934083 1 Li px + 142 0.892182 7 Li dxy 87 -0.883379 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218561D+00 + MO Center= 5.0D-03, 1.6D-01, 6.1D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.810423 2 H s 53 -1.812641 4 H s + 32 1.432136 2 H s 52 -1.434094 4 H s + 126 -1.179918 7 Li pz 66 1.159770 5 Li px + 68 -1.119442 5 Li pz 124 1.102609 7 Li px + 143 -1.056907 7 Li dxz 85 1.051462 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.247738D+00 + MO Center= -2.0D-02, -9.2D-01, -2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.191445 6 Li s 14 7.124326 1 Li s + 6 -3.998455 1 Li s 94 4.006049 6 Li s + 10 -3.007709 1 Li s 98 2.986474 6 Li s + 7 -1.845596 1 Li px 9 -1.823893 1 Li pz + 95 -1.769859 6 Li px 97 -1.732572 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.254325D+00 + MO Center= 1.3D-02, 4.5D-01, 1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.050624 5 Li s 127 5.050046 7 Li s + 65 2.939862 5 Li s 123 2.940245 7 Li s + 43 -2.681962 3 H s 98 -2.651739 6 Li s + 150 -2.635773 8 H s 10 -2.529122 1 Li s + 32 2.440961 2 H s 52 2.441470 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290520D+00 + MO Center= -1.3D-02, -1.6D-01, -1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.318904 2 H s 53 2.318764 4 H s + 14 1.833389 1 Li s 10 -1.761882 1 Li s + 98 -1.698198 6 Li s 73 -1.636764 5 Li s + 131 -1.637499 7 Li s 102 1.445024 6 Li s + 32 -1.286653 2 H s 52 -1.286038 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.304302D+00 + MO Center= 5.0D-02, 8.1D-01, 5.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.615222 8 H pz 77 0.605737 5 Li dxx + 154 0.605870 8 H px 140 -0.602591 7 Li dzz + 82 -0.592424 5 Li dzz 135 0.591185 7 Li dxx + 49 0.531059 3 H pz 47 -0.523532 3 H px + 106 0.255623 6 Li dxx 111 -0.254962 6 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.310249D+00 + MO Center= -3.1D-02, 2.4D-01, -3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.540419 5 Li s 123 -1.540883 7 Li s + 79 -0.899039 5 Li dxz 137 0.890735 7 Li dxz + 69 -0.836799 5 Li s 127 0.834938 7 Li s + 33 -0.812550 2 H s 53 0.811926 4 H s + 32 0.686443 2 H s 52 -0.687012 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.324404D+00 + MO Center= 2.8D-03, -4.9D-01, -4.4D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.977458 1 Li s 102 -3.964948 6 Li s + 94 1.417320 6 Li s 6 -1.340226 1 Li s + 96 1.088416 6 Li py 8 -1.021189 1 Li py + 7 -0.688470 1 Li px 9 -0.683281 1 Li pz + 95 -0.666051 6 Li px 97 -0.649790 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.356974D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.233407 1 Li s 94 -6.220340 6 Li s + 115 2.313360 6 Li dyy 27 -2.269094 1 Li dyy + 98 -1.696677 6 Li s 10 1.670299 1 Li s + 114 -1.540332 6 Li dxz 26 1.489311 1 Li dxz + 29 -1.403891 1 Li dzz 24 -1.376633 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.394556D+00 + MO Center= 5.2D-05, -6.0D-01, -4.0D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.598298 6 Li dxx 111 -0.596419 6 Li dzz + 18 0.593192 1 Li dxx 23 -0.594667 1 Li dzz + 78 0.501662 5 Li dxy 37 -0.497655 2 H px + 136 -0.491755 7 Li dxy 139 -0.494035 7 Li dyz + 57 0.489074 4 H px 59 0.489831 4 H pz + + Vector 128 Occ=0.000000D+00 E= 1.403373D+00 + MO Center= -5.0D-03, -1.5D-01, -3.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.168160 1 Li s 98 1.144157 6 Li s + 10 1.134578 1 Li s 73 -1.104720 5 Li s + 131 -1.109463 7 Li s 102 1.094497 6 Li s + 32 1.059842 2 H s 52 1.059567 4 H s + 69 -1.000131 5 Li s 127 -0.999622 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.454687D+00 + MO Center= -1.3D-02, -3.9D-01, -1.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.397607 5 Li s 131 -4.400960 7 Li s + 65 2.313243 5 Li s 123 -2.321603 7 Li s + 33 -1.482958 2 H s 53 1.483628 4 H s + 86 -1.326076 5 Li dyy 144 1.322812 7 Li dyy + 146 1.255336 7 Li dzz 83 -1.236091 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457474D+00 + MO Center= -1.3D-02, -3.2D-01, -9.5D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.011819 1 Li s 94 3.019440 6 Li s + 65 2.338055 5 Li s 123 2.331514 7 Li s + 69 -1.782279 5 Li s 127 -1.779235 7 Li s + 98 1.507350 6 Li s 10 1.486531 1 Li s + 102 -1.360699 6 Li s 14 -1.351643 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.480543D+00 + MO Center= -2.3D-03, -8.0D-02, -6.3D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.037237 5 Li s 123 -2.029452 7 Li s + 80 -1.029497 5 Li dyy 138 1.020231 7 Li dyy + 83 -0.923250 5 Li dxx 88 -0.916320 5 Li dzz + 146 0.920630 7 Li dzz 141 0.912357 7 Li dxx + 86 -0.861606 5 Li dyy 144 0.856761 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.545936D+00 + MO Center= 3.8D-02, 1.3D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.314875 3 H s 148 -6.320674 8 H s + 47 2.816880 3 H px 154 2.827253 8 H px + 49 2.771479 3 H pz 156 2.783733 8 H pz + 43 -2.173702 3 H s 150 2.130045 8 H s + 149 -1.648310 8 H s 42 1.619029 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.587138D+00 + MO Center= -5.2D-03, 1.4D-01, -4.0D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.355398 5 Li s 123 13.359147 7 Li s + 6 10.619025 1 Li s 94 10.483730 6 Li s + 86 -4.890169 5 Li dyy 144 -4.890239 7 Li dyy + 88 -4.577047 5 Li dzz 83 -4.554173 5 Li dxx + 141 -4.571406 7 Li dxx 146 -4.563508 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.649886D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.521674 5 Li s 123 -16.520431 7 Li s + 86 -6.593053 5 Li dyy 144 6.582840 7 Li dyy + 83 -6.278142 5 Li dxx 146 6.297140 7 Li dzz + 88 -6.256751 5 Li dzz 141 6.246228 7 Li dxx + 61 -3.101004 5 Li s 119 3.100732 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.692437D+00 + MO Center= -2.2D-02, -5.8D-01, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.281634 1 Li s 94 14.089821 6 Li s + 65 -8.890937 5 Li s 123 -8.891776 7 Li s + 27 -5.786933 1 Li dyy 115 -5.782576 6 Li dyy + 24 -5.576481 1 Li dxx 29 -5.580731 1 Li dzz + 112 -5.452850 6 Li dxx 117 -5.449701 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725754D+00 + MO Center= -8.3D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.510092 1 Li s 102 -14.566590 6 Li s + 94 -14.030960 6 Li s 6 13.789675 1 Li s + 112 6.573810 6 Li dxx 117 6.546492 6 Li dzz + 24 -6.499322 1 Li dxx 29 -6.477176 1 Li dzz + 115 6.056848 6 Li dyy 27 -5.911158 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.464180D+00 + MO Center= -2.4D-03, -1.6D-01, 2.5D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.549333 2 H s 52 2.542992 4 H s + 31 -1.856513 2 H s 51 -1.852129 4 H s + 14 -1.629585 1 Li s 73 1.626113 5 Li s + 102 -1.626044 6 Li s 131 1.621750 7 Li s + 33 -1.380028 2 H s 53 -1.377240 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.489432D+00 + MO Center= -1.6D-02, -8.3D-01, -2.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.298744 2 H s 52 -3.302905 4 H s + 31 -2.154018 2 H s 51 2.155051 4 H s + 73 1.845457 5 Li s 131 -1.843634 7 Li s + 30 1.169011 2 H s 50 -1.169464 4 H s + 33 -1.119218 2 H s 53 1.119116 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.518771D+00 + MO Center= 2.4D-02, 8.6D-01, 2.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.732915 8 H s 42 1.723718 3 H s + 69 1.675260 5 Li s 127 1.674008 7 Li s + 102 -1.622952 6 Li s 73 1.526073 5 Li s + 131 1.531601 7 Li s 14 -1.511239 1 Li s + 6 -1.247102 1 Li s 148 -1.186898 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.617156D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.072332 3 H s 148 -4.042243 8 H s + 42 -2.665470 3 H s 149 2.607530 8 H s + 14 2.576130 1 Li s 102 -2.525623 6 Li s + 43 1.830633 3 H s 150 -1.789503 8 H s + 94 1.212268 6 Li s 40 -1.137351 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.477998D+00 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.633917 6 Li s 6 1.620880 1 Li s + 14 -1.622377 1 Li s 94 -1.609178 6 Li s + 98 0.985409 6 Li s 10 -0.973162 1 Li s + 34 -0.659372 2 H px 54 -0.658472 4 H px + 36 -0.648361 2 H pz 56 -0.648197 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.498265D+00 + MO Center= -1.7D-02, -8.9D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667110 2 H px 54 -0.662842 4 H px + 56 -0.656932 4 H pz 36 0.651474 2 H pz + 37 -0.603796 2 H px 57 0.599162 4 H px + 59 0.594606 4 H pz 39 -0.588847 2 H pz + 97 0.584767 6 Li pz 9 -0.575205 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519573D+00 + MO Center= -1.9D-02, -9.1D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.463745 5 Li s 123 -1.464943 7 Li s + 73 -0.996874 5 Li s 131 0.998039 7 Li s + 35 -0.850093 2 H py 55 0.851912 4 H py + 38 0.836265 2 H py 58 -0.838298 4 H py + 67 -0.578807 5 Li py 125 0.577304 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.542363D+00 + MO Center= -1.6D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.404984 5 Li s 123 1.401710 7 Li s + 32 -0.973659 2 H s 52 -0.974837 4 H s + 35 0.901245 2 H py 55 0.904423 4 H py + 38 -0.889730 2 H py 58 -0.893299 4 H py + 10 0.762187 1 Li s 98 0.755193 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.593453D+00 + MO Center= -1.7D-02, -8.5D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.786583 2 H s 52 -1.787427 4 H s + 65 1.404985 5 Li s 123 -1.405457 7 Li s + 56 0.612865 4 H pz 34 -0.601200 2 H px + 36 0.592461 2 H pz 54 -0.585109 4 H px + 59 -0.544592 4 H pz 37 0.534174 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.643352D+00 + MO Center= -6.9D-03, -4.0D-01, -8.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.899753 2 H s 52 1.898940 4 H s + 14 1.803183 1 Li s 102 1.794927 6 Li s + 73 -1.776559 5 Li s 131 -1.776730 7 Li s + 6 -1.501938 1 Li s 94 -1.498224 6 Li s + 69 1.457887 5 Li s 127 1.457773 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.744959D+00 + MO Center= 3.1D-02, 1.3D+00, 3.7D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.440504 5 Li s 127 1.440740 7 Li s + 14 1.159928 1 Li s 43 -1.141852 3 H s + 10 -1.120899 1 Li s 98 -1.121387 6 Li s + 150 -1.103493 8 H s 73 -1.054744 5 Li s + 131 -1.054686 7 Li s 41 -1.034110 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.094193D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.481819 5 Li s 123 -1.481300 7 Li s + 153 -0.627537 8 H pz 46 -0.622267 3 H pz + 151 0.617800 8 H px 44 0.612672 3 H px + 156 0.496087 8 H pz 49 0.493105 3 H pz + 154 -0.488560 8 H px 47 -0.485669 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.148891D+00 + MO Center= 3.0D-02, 1.4D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.534027 3 H s 149 1.517921 8 H s + 32 1.252245 2 H s 52 1.252231 4 H s + 6 1.233236 1 Li s 65 -1.214487 5 Li s + 123 -1.214423 7 Li s 94 1.185261 6 Li s + 69 1.083489 5 Li s 127 1.083587 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.217742D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.826058 6 Li s 14 3.750062 1 Li s + 152 -0.919853 8 H py 45 0.914140 3 H py + 42 0.902825 3 H s 149 -0.895628 8 H s + 48 -0.841181 3 H py 155 0.825162 8 H py + 96 0.614944 6 Li py 8 -0.544809 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.219541D+00 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673036 3 H pz 153 0.667755 8 H pz + 44 0.662875 3 H px 151 -0.657535 8 H px + 49 0.625248 3 H pz 156 -0.619391 8 H pz + 47 -0.614911 3 H px 154 0.610959 8 H px + 124 0.143876 7 Li px 68 -0.142118 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.311813D+00 + MO Center= -3.8D-03, 1.7D-02, -2.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.149987 5 Li s 123 2.151973 7 Li s + 6 -1.504637 1 Li s 94 -1.511209 6 Li s + 60 -0.803162 5 Li s 118 -0.803893 7 Li s + 1 0.762792 1 Li s 89 0.754660 6 Li s + 2 -0.715346 1 Li s 90 -0.705928 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.343558D+00 + MO Center= -1.4D-02, -1.1D+00, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.434754 6 Li s 6 3.414123 1 Li s + 14 -2.719474 1 Li s 102 2.724344 6 Li s + 89 1.147055 6 Li s 1 -1.140207 1 Li s + 98 1.044401 6 Li s 90 -1.035170 6 Li s + 2 1.029686 1 Li s 10 -1.032216 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.358522D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.877152 5 Li s 123 -2.876085 7 Li s + 60 -1.106843 5 Li s 118 1.106597 7 Li s + 61 0.963309 5 Li s 119 -0.963133 7 Li s + 80 -0.692417 5 Li dyy 138 0.692452 7 Li dyy + 82 -0.676244 5 Li dzz 77 -0.672736 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.406093D+00 + MO Center= -6.9D-03, -3.3D-01, -8.8D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.510095 1 Li s 94 2.489883 6 Li s + 65 2.130253 5 Li s 123 2.129371 7 Li s + 1 -0.850559 1 Li s 89 -0.849304 6 Li s + 60 -0.749277 5 Li s 118 -0.748952 7 Li s + 24 -0.707584 1 Li dxx 29 -0.707316 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.692929D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.904399 3 H s 148 -1.906737 8 H s + 42 1.198735 3 H s 149 -1.202004 8 H s + 47 1.102894 3 H px 154 1.105382 8 H px + 49 1.085281 3 H pz 156 1.088300 8 H pz + 102 1.041390 6 Li s 14 -1.015634 1 Li s alpha - beta orbital overlaps @@ -46004,82 +75151,82 @@ task dft frequencies numerical alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 11 - overlap 0.991 0.991 0.999 0.999 0.999 0.999 1.000 0.960 0.694 0.991 + overlap 0.999 0.999 1.000 1.000 0.999 0.999 1.000 0.960 0.719 0.991 alpha 11 12 13 14 15 16 17 18 19 20 - beta 10 13 12 14 15 16 17 18 20 19 - overlap 0.743 0.929 0.985 0.928 0.945 0.982 0.926 0.983 0.760 0.962 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.771 0.930 0.985 0.929 0.945 0.983 0.927 0.982 0.729 0.967 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 23 22 25 27 26 34 28 29 - overlap 0.734 0.757 0.955 0.989 0.900 0.787 0.937 0.796 0.975 0.945 + overlap 0.741 0.726 0.956 0.988 0.898 0.807 0.939 0.811 0.975 0.945 alpha 31 32 33 34 35 36 37 38 39 40 beta 30 31 32 35 39 33 37 36 38 40 - overlap 0.912 0.897 0.897 0.900 0.896 0.990 0.923 0.714 0.714 0.866 + overlap 0.912 0.898 0.894 0.900 0.896 0.975 0.919 0.707 0.702 0.875 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 45 44 47 46 48 51 50 - overlap 0.922 0.987 0.982 0.898 0.938 0.893 0.988 0.886 0.836 0.981 + overlap 0.933 0.987 0.982 0.897 0.938 0.892 0.989 0.887 0.845 0.985 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 54 52 53 57 55 56 58 59 60 - overlap 0.966 0.702 0.950 0.943 0.838 0.973 0.989 0.989 0.974 0.982 + overlap 0.966 0.702 0.959 0.953 0.833 0.972 0.989 0.989 0.975 0.982 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 - overlap 0.996 0.995 0.992 0.990 0.990 0.997 0.992 0.874 0.990 0.874 + overlap 0.996 0.995 0.992 0.993 0.993 0.997 0.991 0.856 0.991 0.857 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 77 76 78 80 79 - overlap 0.922 0.919 0.890 0.734 0.818 0.986 0.987 0.984 0.982 0.995 + beta 72 71 73 74 75 77 76 78 80 79 + overlap 0.986 0.983 0.966 0.847 0.868 0.987 0.982 0.979 0.986 0.997 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 83 82 84 85 87 86 89 88 90 - overlap 0.991 0.969 0.984 0.989 0.931 0.994 0.995 0.943 0.994 0.979 + overlap 0.992 0.974 0.989 0.989 0.931 0.994 0.996 0.939 0.994 0.979 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 95 93 94 96 97 98 99 100 - overlap 0.988 0.996 0.866 0.994 0.987 0.805 0.984 0.928 0.998 0.994 + overlap 0.989 0.996 0.877 0.995 0.988 0.807 0.975 0.926 0.998 0.994 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 104 106 107 108 110 109 - overlap 0.994 0.984 0.962 0.997 0.998 0.961 0.983 0.996 0.995 0.994 + overlap 0.995 0.984 0.958 0.998 0.999 0.958 0.984 0.996 0.995 0.994 alpha 111 112 113 114 115 116 117 118 119 120 - beta 111 112 113 114 117 115 116 118 119 120 - overlap 0.993 0.995 0.989 0.999 0.989 0.993 0.990 0.977 0.969 0.994 + beta 111 112 113 114 117 115 116 118 119 121 + overlap 0.992 0.994 0.989 0.999 0.985 0.989 0.991 0.998 0.990 0.994 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 132 129 - overlap 0.993 0.993 0.992 0.996 0.997 0.998 0.999 0.998 0.972 0.972 + beta 120 122 123 124 125 126 127 128 132 129 + overlap 0.996 0.996 0.994 0.995 0.997 0.997 0.999 0.998 0.971 0.983 alpha 131 132 133 134 135 136 137 138 139 140 beta 130 131 133 134 135 136 140 139 137 138 - overlap 0.978 0.978 0.999 1.000 1.000 0.994 0.986 0.794 0.800 1.000 + overlap 0.985 0.982 0.999 1.000 1.000 0.994 0.986 0.745 0.751 1.000 alpha 141 142 143 144 145 146 147 148 149 150 beta 147 141 142 143 144 145 146 148 149 151 - overlap 0.863 1.000 1.000 0.999 0.901 0.973 0.696 0.956 0.838 1.000 + overlap 0.855 1.000 1.000 0.999 0.906 0.973 0.698 0.954 0.837 1.000 alpha 151 152 153 154 155 156 beta 150 152 153 154 155 156 - overlap 0.987 0.975 0.988 0.983 0.998 0.995 + overlap 0.988 0.973 0.989 0.982 0.998 0.995 -------------------------- Expectation value of S2: @@ -46089,13 +75236,13 @@ task dft frequencies numerical center of mass -------------- - x = -0.00535879 y = -0.24458752 z = -0.00605581 + x = -0.00466167 y = -0.24189007 z = -0.00562027 moments of inertia (a.u.) ------------------ - 266.297147912139 -1.300693080921 44.457914972222 - -1.300693080921 267.292049918612 -1.063289186092 - 44.457914972222 -1.063289186092 264.816855412206 + 267.143825270222 -1.233430116772 45.796811811905 + -1.233430116772 268.468088344080 -0.971252651599 + 45.796811811905 -0.971252651599 265.652758869837 Multipole analysis of the density --------------------------------- @@ -46104,20 +75251,3703 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 - 1 1 0 0 -0.006034 -0.007423 0.027566 -0.026177 - 1 0 1 0 -0.025054 -0.001347 1.697611 -1.721318 - 1 0 0 1 -0.004293 -0.009881 0.033922 -0.028334 + 1 1 0 0 -0.002442 -0.008853 0.025140 -0.018729 + 1 0 1 0 -0.009392 -0.006564 1.689671 -1.692498 + 1 0 0 1 -0.002569 -0.010578 0.031690 -0.023680 - 2 2 0 0 -4.760157 -36.898216 -28.619315 60.757374 - 2 1 1 0 0.103246 -0.340085 -0.456818 0.900149 - 2 1 0 1 -2.653631 8.352188 11.261532 -22.267350 - 2 0 2 0 -4.645629 -41.443084 -34.676145 71.473600 - 2 0 1 1 0.089355 -0.318395 -0.425109 0.832860 - 2 0 0 2 -4.669745 -37.178598 -28.986383 61.495236 + 2 2 0 0 -4.693697 -36.997553 -28.674965 60.978821 + 2 1 1 0 0.093819 -0.326993 -0.440989 0.861801 + 2 1 0 1 -2.852288 8.530634 11.432242 -22.815163 + 2 0 2 0 -4.634723 -41.455378 -34.681919 71.502575 + 2 0 1 1 0.079042 -0.299490 -0.404101 0.782632 + 2 0 0 2 -4.601460 -37.277946 -29.047124 61.723610 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 1.00 + wavefunction = open shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.817691 -2.245978 -1.800010 0.000196 -0.000028 0.000191 + 2 h -1.795428 -1.686315 1.750541 0.000306 -0.000094 -0.000329 + 3 h -0.487149 3.136611 -0.463524 0.000035 -0.000050 0.000025 + 4 h 1.729745 -1.667788 -1.831443 -0.000325 -0.000085 0.000312 + 5 li 2.447652 1.565671 -2.427895 0.000362 0.000141 -0.000373 + 6 li 1.733523 -2.377828 1.694200 -0.000189 0.000019 -0.000188 + 7 li -2.396230 1.540852 2.494501 -0.000366 0.000148 0.000371 + 8 h 0.632342 3.076844 0.638355 -0.000018 -0.000050 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.46 | + ---------------------------------------- + | WALL | 0.00 | 0.64 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -31.95897088 -1.2D-05 0.00012 0.00003 0.00452 0.01217 111.2 + 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 2 1.90211 -0.00007 + 2 Stretch 1 4 1.90207 -0.00007 + 3 Stretch 1 5 3.04523 0.00003 + 4 Stretch 1 6 2.63730 -0.00012 + 5 Stretch 1 7 3.04530 0.00003 + 6 Stretch 2 6 1.90319 -0.00007 + 7 Stretch 2 7 1.78114 0.00008 + 8 Stretch 3 5 2.04537 0.00005 + 9 Stretch 3 7 2.04546 0.00005 + 10 Stretch 3 8 0.83183 0.00000 + 11 Stretch 4 5 1.78093 0.00008 + 12 Stretch 4 6 1.90315 -0.00007 + 13 Stretch 5 6 3.04232 0.00003 + 14 Stretch 5 8 2.04819 0.00005 + 15 Stretch 6 7 3.04226 0.00003 + 16 Stretch 7 8 2.04791 0.00005 + 17 Bend 1 2 6 87.74576 -0.00001 + 18 Bend 1 2 7 111.50062 0.00002 + 19 Bend 1 4 5 111.50782 0.00003 + 20 Bend 1 4 6 87.74802 -0.00001 + 21 Bend 1 5 3 69.57188 -0.00001 + 22 Bend 1 5 4 35.52878 -0.00004 + 23 Bend 1 5 6 51.34516 -0.00005 + 24 Bend 1 5 8 79.89456 -0.00002 + 25 Bend 1 6 2 46.11014 0.00001 + 26 Bend 1 6 4 46.10901 0.00001 + 27 Bend 1 6 5 64.38437 0.00003 + 28 Bend 1 6 7 64.38709 0.00003 + 29 Bend 1 7 2 35.53068 -0.00004 + 30 Bend 1 7 3 69.56938 -0.00001 + 31 Bend 1 7 6 51.34511 -0.00005 + 32 Bend 1 7 8 79.89671 -0.00002 + 33 Bend 2 1 4 88.70955 0.00002 + 34 Bend 2 1 5 90.00315 0.00003 + 35 Bend 2 1 6 46.14410 0.00001 + 36 Bend 2 1 7 32.96870 0.00002 + 37 Bend 2 6 4 88.64574 0.00002 + 38 Bend 2 6 5 90.07034 0.00003 + 39 Bend 2 6 7 33.06160 0.00002 + 40 Bend 2 7 3 97.96206 -0.00005 + 41 Bend 2 7 6 35.65639 -0.00004 + 42 Bend 2 7 8 97.74948 -0.00005 + 43 Bend 3 5 4 97.95828 -0.00005 + 44 Bend 3 5 6 79.63479 -0.00002 + 45 Bend 3 5 8 23.44873 -0.00001 + 46 Bend 3 7 6 79.63520 -0.00002 + 47 Bend 3 7 8 23.44987 -0.00001 + 48 Bend 3 8 5 78.08544 0.00000 + 49 Bend 3 8 7 78.10969 0.00000 + 50 Bend 4 1 5 32.96340 0.00002 + 51 Bend 4 1 6 46.14296 0.00001 + 52 Bend 4 1 7 89.99394 0.00003 + 53 Bend 4 5 6 35.65052 -0.00004 + 54 Bend 4 5 8 97.73953 -0.00005 + 55 Bend 4 6 5 33.05270 0.00002 + 56 Bend 4 6 7 90.06528 0.00003 + 57 Bend 5 1 6 64.27047 0.00003 + 58 Bend 5 1 7 73.74479 0.00003 + 59 Bend 5 3 7 126.59429 0.00002 + 60 Bend 5 3 8 78.46582 0.00001 + 61 Bend 5 4 6 111.29678 0.00002 + 62 Bend 5 6 7 73.82893 0.00003 + 63 Bend 5 8 7 126.30182 0.00002 + 64 Bend 6 1 7 64.26780 0.00003 + 65 Bend 6 2 7 111.28201 0.00002 + 66 Bend 6 5 8 68.99462 -0.00001 + 67 Bend 6 7 8 68.99875 -0.00001 + 68 Bend 7 3 8 78.44044 0.00000 + 69 Torsion 1 2 6 4 20.02769 -0.00001 + 70 Torsion 1 2 6 5 53.05265 0.00001 + 71 Torsion 1 2 6 7 112.22879 0.00002 + 72 Torsion 1 2 7 3 -36.64205 -0.00001 + 73 Torsion 1 2 7 6 -96.20419 -0.00001 + 74 Torsion 1 2 7 8 -60.31631 0.00000 + 75 Torsion 1 4 5 3 36.65442 0.00001 + 76 Torsion 1 4 5 6 96.21643 0.00001 + 77 Torsion 1 4 5 8 60.32709 -0.00000 + 78 Torsion 1 4 6 2 -20.02808 0.00001 + 79 Torsion 1 4 6 5 -112.23921 -0.00002 + 80 Torsion 1 4 6 7 -53.06219 -0.00001 + 81 Torsion 1 5 3 7 46.81022 -0.00003 + 82 Torsion 1 5 3 8 112.84032 -0.00003 + 83 Torsion 1 5 4 6 -96.21643 -0.00001 + 84 Torsion 1 5 6 2 -39.69733 0.00000 + 85 Torsion 1 5 6 4 47.71090 -0.00002 + 86 Torsion 1 5 6 7 -68.89212 -0.00002 + 87 Torsion 1 5 8 3 -61.31134 -0.00002 + 88 Torsion 1 5 8 7 4.08790 -0.00002 + 89 Torsion 1 6 2 7 -112.22879 -0.00002 + 90 Torsion 1 6 4 5 112.23921 0.00002 + 91 Torsion 1 6 5 3 72.05743 0.00000 + 92 Torsion 1 6 5 4 -47.71090 0.00002 + 93 Torsion 1 6 5 8 93.80988 0.00000 + 94 Torsion 1 6 7 2 47.71533 -0.00002 + 95 Torsion 1 6 7 3 -72.05391 -0.00000 + 96 Torsion 1 6 7 8 -93.80939 -0.00000 + 97 Torsion 1 7 2 6 96.20419 0.00001 + 98 Torsion 1 7 3 5 -46.80977 0.00003 + 99 Torsion 1 7 3 8 -112.85154 0.00003 + 100 Torsion 1 7 6 2 -47.71533 0.00002 + 101 Torsion 1 7 6 4 39.70131 -0.00000 + 102 Torsion 1 7 6 5 68.88875 0.00002 + 103 Torsion 1 7 8 3 61.30030 0.00002 + 104 Torsion 1 7 8 5 -4.08778 0.00002 + 105 Torsion 2 1 4 5 -91.99644 -0.00003 + 106 Torsion 2 1 4 6 20.03945 -0.00001 + 107 Torsion 2 1 5 3 -53.25936 -0.00000 + 108 Torsion 2 1 5 4 87.62295 -0.00002 + 109 Torsion 2 1 5 6 39.72442 -0.00000 + 110 Torsion 2 1 5 8 -31.38912 -0.00000 + 111 Torsion 2 1 6 4 -151.63479 -0.00002 + 112 Torsion 2 1 6 5 -117.58835 -0.00002 + 113 Torsion 2 1 6 7 -34.05768 -0.00000 + 114 Torsion 2 1 7 3 140.89550 -0.00002 + 115 Torsion 2 1 7 6 47.90911 -0.00002 + 116 Torsion 2 1 7 8 119.02627 -0.00002 + 117 Torsion 2 6 1 4 151.63479 0.00002 + 118 Torsion 2 6 1 5 117.58835 0.00002 + 119 Torsion 2 6 1 7 34.05768 0.00000 + 120 Torsion 2 6 4 5 92.21113 0.00004 + 121 Torsion 2 6 5 3 32.36009 0.00000 + 122 Torsion 2 6 5 4 -87.40823 0.00002 + 123 Torsion 2 6 5 8 54.11255 0.00000 + 124 Torsion 2 6 7 3 -119.76924 0.00002 + 125 Torsion 2 6 7 8 -141.52472 0.00002 + 126 Torsion 2 7 1 4 -87.63750 0.00002 + 127 Torsion 2 7 1 5 -116.71958 0.00000 + 128 Torsion 2 7 1 6 -47.90911 0.00002 + 129 Torsion 2 7 3 5 -25.08715 0.00001 + 130 Torsion 2 7 3 8 -91.12893 0.00001 + 131 Torsion 2 7 6 4 87.41664 -0.00002 + 132 Torsion 2 7 6 5 116.60408 -0.00000 + 133 Torsion 2 7 8 3 92.15281 -0.00001 + 134 Torsion 2 7 8 5 26.76474 -0.00001 + 135 Torsion 3 5 1 4 -140.88231 0.00002 + 136 Torsion 3 5 1 6 -92.98378 0.00000 + 137 Torsion 3 5 1 7 -24.17663 0.00001 + 138 Torsion 3 5 4 6 -59.56201 0.00000 + 139 Torsion 3 5 6 4 119.76833 -0.00002 + 140 Torsion 3 5 6 7 3.16531 -0.00001 + 141 Torsion 3 5 8 7 65.39924 -0.00000 + 142 Torsion 3 7 1 4 53.25800 0.00000 + 143 Torsion 3 7 1 5 24.17592 -0.00001 + 144 Torsion 3 7 1 6 92.98639 -0.00000 + 145 Torsion 3 7 2 6 59.56214 -0.00000 + 146 Torsion 3 7 6 4 -32.35260 -0.00000 + 147 Torsion 3 7 6 5 -3.16516 0.00001 + 148 Torsion 3 7 8 5 -65.38808 0.00000 + 149 Torsion 3 8 5 4 -92.16616 0.00001 + 150 Torsion 3 8 5 6 -113.63498 0.00003 + 151 Torsion 3 8 7 6 113.62343 -0.00003 + 152 Torsion 4 1 2 6 -20.03905 0.00001 + 153 Torsion 4 1 2 7 91.97910 0.00003 + 154 Torsion 4 1 5 6 -47.89853 0.00002 + 155 Torsion 4 1 5 8 -119.01207 0.00002 + 156 Torsion 4 1 6 5 34.04643 0.00000 + 157 Torsion 4 1 6 7 117.57711 0.00001 + 158 Torsion 4 1 7 6 -39.72839 0.00000 + 159 Torsion 4 1 7 8 31.38876 0.00000 + 160 Torsion 4 5 1 6 47.89853 -0.00002 + 161 Torsion 4 5 1 7 116.70568 -0.00000 + 162 Torsion 4 5 3 7 25.08240 -0.00001 + 163 Torsion 4 5 3 8 91.11250 -0.00001 + 164 Torsion 4 5 6 7 -116.60302 0.00000 + 165 Torsion 4 5 8 7 -26.76692 0.00001 + 166 Torsion 4 6 1 5 -34.04643 -0.00000 + 167 Torsion 4 6 1 7 -117.57711 -0.00001 + 168 Torsion 4 6 2 7 -92.20111 -0.00003 + 169 Torsion 4 6 5 8 141.52078 -0.00002 + 170 Torsion 4 6 7 8 -54.10808 -0.00000 + 171 Torsion 5 1 2 6 -52.97990 -0.00001 + 172 Torsion 5 1 2 7 59.03825 0.00002 + 173 Torsion 5 1 4 6 112.03589 0.00002 + 174 Torsion 5 1 6 7 83.53067 0.00001 + 175 Torsion 5 1 7 6 -68.81047 -0.00001 + 176 Torsion 5 1 7 8 2.30669 -0.00001 + 177 Torsion 5 3 7 6 5.63805 -0.00002 + 178 Torsion 5 3 7 8 66.04177 0.00000 + 179 Torsion 5 3 8 7 -131.51135 -0.00001 + 180 Torsion 5 4 1 6 -112.03589 -0.00002 + 181 Torsion 5 4 1 7 -59.04991 -0.00002 + 182 Torsion 5 4 6 7 59.17701 0.00002 + 183 Torsion 5 6 1 7 -83.53067 -0.00001 + 184 Torsion 5 6 2 7 -59.17614 -0.00002 + 185 Torsion 5 6 7 8 -24.92065 0.00001 + 186 Torsion 5 8 3 7 131.51135 0.00001 + 187 Torsion 5 8 7 6 48.23535 -0.00003 + 188 Torsion 6 1 2 7 112.01815 0.00002 + 189 Torsion 6 1 5 8 -71.11354 -0.00000 + 190 Torsion 6 1 7 8 71.11716 0.00000 + 191 Torsion 6 2 1 7 -112.01815 -0.00002 + 192 Torsion 6 2 7 8 35.88788 0.00001 + 193 Torsion 6 4 1 7 52.98598 0.00001 + 194 Torsion 6 4 5 8 -35.88934 -0.00001 + 195 Torsion 6 5 1 7 68.80715 0.00001 + 196 Torsion 6 5 3 7 -5.63794 0.00002 + 197 Torsion 6 5 3 8 60.39217 0.00002 + 198 Torsion 6 5 8 7 -48.23574 0.00003 + 199 Torsion 6 7 3 8 -60.40372 -0.00002 + 200 Torsion 7 1 5 8 -2.30639 0.00001 + 201 Torsion 7 3 5 8 -66.03010 -0.00000 + 202 Torsion 7 6 5 8 24.91776 -0.00001 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + li 6-311++G(2d,2p) 11 29 5s4p2d + h 6-311++G(2d,2p) 6 10 4s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 111.4 + Time prior to 1st pass: 111.4 + + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 31664089 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.73 6725408 + Stack Space remaining (MW): 13.11 13105636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9589722521 -5.40D+01 7.29D-06 5.87D-08 111.9 + 3.55D-06 4.01D-08 + d= 0,ls=0.0,diis 2 -31.9589723017 -4.96D-08 2.92D-06 1.01D-08 112.5 + 5.54D-07 3.76D-09 + d= 0,ls=0.0,diis 3 -31.9589723065 -4.76D-09 1.75D-06 1.23D-09 113.0 + 2.39D-07 4.49D-10 + d= 0,ls=0.0,diis 4 -31.9589723076 -1.14D-09 7.14D-07 2.73D-10 113.6 + 9.98D-08 9.24D-11 + d= 0,ls=0.0,diis 5 -31.9589723078 -2.05D-10 2.71D-07 2.05D-11 114.1 + 2.25D-08 5.14D-12 + + + Total DFT energy = -31.958972307840 + One electron energy = -82.904426464895 + Coulomb energy = 37.332138533032 + Exchange-Corr. energy = -8.432610552049 + Nuclear repulsion energy = 22.045926176073 + + Numeric. integr. density = 14.999999881596 + + Total iterative time = 2.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-2.285474D+00 + MO Center= -7.0D-02, 8.2D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.452516 7 Li s 60 0.423947 5 Li s + 119 0.292948 7 Li s 61 0.274524 5 Li s + 123 0.054502 7 Li s 65 0.050458 5 Li s + 144 -0.037507 7 Li dyy 146 -0.036484 7 Li dzz + 141 -0.036249 7 Li dxx 86 -0.034813 5 Li dyy + + Vector 2 Occ=1.000000D+00 E=-2.285423D+00 + MO Center= 9.7D-02, 8.2D-01, -6.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.452732 5 Li s 118 -0.424178 7 Li s + 61 0.292014 5 Li s 119 -0.273526 7 Li s + 65 0.063694 5 Li s 123 -0.060284 7 Li s + 86 -0.043415 5 Li dyy 144 0.040935 7 Li dyy + 83 -0.039041 5 Li dxx 88 -0.038714 5 Li dzz + + Vector 3 Occ=1.000000D+00 E=-2.269227D+00 + MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.464101 1 Li s 89 0.410924 6 Li s + 2 0.300210 1 Li s 90 0.266207 6 Li s + 6 0.067404 1 Li s 94 0.063042 6 Li s + 24 -0.040163 1 Li dxx 29 -0.040176 1 Li dzz + 27 -0.039681 1 Li dyy 115 -0.035394 6 Li dyy + + Vector 4 Occ=1.000000D+00 E=-2.268639D+00 + MO Center= 9.1D-02, -1.2D+00, 8.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.464907 6 Li s 1 -0.411834 1 Li s + 90 0.297399 6 Li s 2 -0.263066 1 Li s + 14 -0.206838 1 Li s 102 0.207384 6 Li s + 98 0.069390 6 Li s 10 -0.065775 1 Li s + 112 -0.047881 6 Li dxx 117 -0.047549 6 Li dzz + + Vector 5 Occ=1.000000D+00 E=-6.702204D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.229428 3 H s 148 0.229122 8 H s + 40 0.195537 3 H s 147 0.195471 8 H s + 42 0.167874 3 H s 149 0.167719 8 H s + 69 0.147256 5 Li s 127 0.147258 7 Li s + 43 -0.104045 3 H s 65 0.101827 5 Li s + + Vector 6 Occ=1.000000D+00 E=-4.692365D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.228171 2 H s 52 0.228244 4 H s + 6 0.203116 1 Li s 94 0.201846 6 Li s + 31 0.180822 2 H s 51 0.180879 4 H s + 30 0.144488 2 H s 50 0.144536 4 H s + 65 0.121741 5 Li s 123 0.121699 7 Li s + + Vector 7 Occ=1.000000D+00 E=-4.197532D-01 + MO Center= -1.7D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.240608 2 H s 52 -0.240535 4 H s + 31 0.204393 2 H s 51 -0.204339 4 H s + 65 -0.162520 5 Li s 123 0.162549 7 Li s + 30 0.159829 2 H s 50 -0.159791 4 H s + 63 0.061370 5 Li py 121 -0.061269 7 Li py + + Vector 8 Occ=1.000000D+00 E=-2.785470D-01 + MO Center= 1.7D-02, 8.5D-01, 2.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.438278 3 H s 149 -0.439051 8 H s + 150 -0.440427 8 H s 43 0.436065 3 H s + 98 -0.282726 6 Li s 10 0.277699 1 Li s + 94 -0.253636 6 Li s 6 0.251718 1 Li s + 41 0.119912 3 H s 148 -0.120138 8 H s + + Vector 9 Occ=0.000000D+00 E=-1.503514D-01 + MO Center= 1.2D-02, 4.6D-01, 1.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.475692 6 Li s 98 0.463492 6 Li s + 10 0.442431 1 Li s 14 0.440150 1 Li s + 73 -0.425464 5 Li s 131 -0.425582 7 Li s + 33 -0.417455 2 H s 53 -0.417555 4 H s + 69 0.356256 5 Li s 127 0.356085 7 Li s + + Vector 10 Occ=0.000000D+00 E=-1.332518D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.076628 5 Li s 127 -1.076856 7 Li s + 65 0.420729 5 Li s 123 -0.420862 7 Li s + 73 0.310228 5 Li s 131 -0.310182 7 Li s + 33 0.305594 2 H s 53 -0.305407 4 H s + 67 0.156396 5 Li py 125 -0.156558 7 Li py + + Vector 11 Occ=0.000000D+00 E=-1.269075D-01 + MO Center= -3.5D-02, -2.2D+00, -4.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.477737 5 Li s 127 0.477187 7 Li s + 10 -0.285397 1 Li s 98 -0.283213 6 Li s + 65 0.272961 5 Li s 123 0.272767 7 Li s + 33 -0.264842 2 H s 53 -0.265056 4 H s + 43 -0.204968 3 H s 8 0.190739 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.201474D-01 + MO Center= -7.3D-02, -1.0D+00, -7.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.162431 3 H s 150 -1.165805 8 H s + 10 -0.855334 1 Li s 98 0.810011 6 Li s + 149 -0.433555 8 H s 42 0.431050 3 H s + 6 -0.357645 1 Li s 94 0.345459 6 Li s + 14 -0.279568 1 Li s 102 0.255112 6 Li s + + Vector 13 Occ=0.000000D+00 E=-1.183243D-01 + MO Center= 5.1D-03, 1.9D-01, 7.0D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 -0.241791 7 Li px 66 0.240095 5 Li px + 68 0.237999 5 Li pz 126 -0.236191 7 Li pz + 128 -0.179578 7 Li px 70 0.178678 5 Li px + 72 0.176754 5 Li pz 130 -0.175752 7 Li pz + 9 0.147661 1 Li pz 97 -0.148128 6 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.112726D-01 + MO Center= 5.7D-02, 7.1D-01, 6.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.882532 6 Li s 10 0.859422 1 Li s + 73 -0.713258 5 Li s 131 -0.713277 7 Li s + 14 0.678237 1 Li s 102 0.668262 6 Li s + 69 -0.497705 5 Li s 127 -0.497943 7 Li s + 33 -0.481221 2 H s 53 -0.481379 4 H s + + Vector 15 Occ=0.000000D+00 E=-7.519505D-02 + MO Center= 3.7D-02, 1.6D+00, 4.2D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555859 2 H s 53 -0.555749 4 H s + 98 0.522030 6 Li s 10 0.505374 1 Li s + 73 0.447242 5 Li s 131 0.448106 7 Li s + 14 -0.393062 1 Li s 102 -0.328959 6 Li s + 65 -0.278316 5 Li s 123 -0.278549 7 Li s + + Vector 16 Occ=0.000000D+00 E=-6.983510D-02 + MO Center= -1.4D-02, -7.1D-01, -1.5D-02, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.986501 5 Li s 131 -0.986047 7 Li s + 33 0.336283 2 H s 53 -0.336834 4 H s + 69 -0.306236 5 Li s 75 -0.305072 5 Li py + 127 0.306185 7 Li s 133 0.304643 7 Li py + 65 -0.298626 5 Li s 123 0.298438 7 Li s + + Vector 17 Occ=0.000000D+00 E=-6.003475D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.592945 1 Li s 98 -1.598511 6 Li s + 14 0.566541 1 Li s 102 -0.566268 6 Li s + 150 0.534767 8 H s 43 -0.518292 3 H s + 99 0.350217 6 Li px 11 0.343672 1 Li px + 101 0.344672 6 Li pz 13 0.337881 1 Li pz + + Vector 18 Occ=0.000000D+00 E=-5.049553D-02 + MO Center= 2.2D-03, -4.4D-01, -9.5D-04, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.966341 5 Li s 131 1.967398 7 Li s + 102 -1.139866 6 Li s 14 -1.042971 1 Li s + 104 -0.515351 6 Li py 15 -0.466783 1 Li px + 16 -0.465430 1 Li py 17 -0.461876 1 Li pz + 103 0.460906 6 Li px 105 0.450979 6 Li pz + + Vector 19 Occ=0.000000D+00 E=-4.460642D-02 + MO Center= -1.3D-03, 1.2D-01, -1.2D-02, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -0.865767 5 Li pz 134 -0.860908 7 Li pz + 74 0.852173 5 Li px 132 0.850914 7 Li px + 17 0.667934 1 Li pz 15 -0.651446 1 Li px + 69 -0.653638 5 Li s 105 0.653492 6 Li pz + 127 0.651585 7 Li s 103 -0.640291 6 Li px + + Vector 20 Occ=0.000000D+00 E=-4.427311D-02 + MO Center= -1.9D-01, -3.8D+00, -2.0D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.895343 1 Li s 73 -7.483174 5 Li s + 131 -7.492838 7 Li s 102 7.075628 6 Li s + 16 2.128625 1 Li py 104 1.961817 6 Li py + 134 1.060634 7 Li pz 75 1.050017 5 Li py + 74 1.036360 5 Li px 133 1.041308 7 Li py + + Vector 21 Occ=0.000000D+00 E=-4.331204D-02 + MO Center= 2.4D-02, -3.3D+00, 5.7D-03, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.841197 6 Li s 14 9.267021 1 Li s + 43 -2.346579 3 H s 104 -2.331468 6 Li py + 150 2.340094 8 H s 16 2.067727 1 Li py + 10 1.454345 1 Li s 98 -1.452762 6 Li s + 15 1.212643 1 Li px 17 1.206524 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-4.228838D-02 + MO Center= 2.9D-02, 1.7D+00, 3.5D-02, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.303856 5 Li s 131 -11.296358 7 Li s + 75 -2.458832 5 Li py 133 2.443386 7 Li py + 17 1.472844 1 Li pz 105 1.465620 6 Li pz + 15 -1.454744 1 Li px 134 1.459761 7 Li pz + 103 -1.445686 6 Li px 74 -1.429032 5 Li px + + Vector 23 Occ=0.000000D+00 E=-3.982052D-02 + MO Center= 2.6D-02, 2.0D+00, 3.8D-02, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.431926 1 Li s 73 -6.431570 5 Li s + 131 -6.436168 7 Li s 102 6.374768 6 Li s + 75 1.875392 5 Li py 133 1.864552 7 Li py + 134 1.232245 7 Li pz 74 1.204188 5 Li px + 76 -1.156844 5 Li pz 132 -1.148043 7 Li px + + Vector 24 Occ=0.000000D+00 E=-3.877941D-02 + MO Center= 3.6D-03, 2.7D-01, 5.3D-03, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -0.883398 7 Li px 74 0.874359 5 Li px + 76 0.869667 5 Li pz 134 -0.860573 7 Li pz + 105 -0.544890 6 Li pz 17 0.535319 1 Li pz + 103 0.535901 6 Li px 15 -0.528131 1 Li px + 66 -0.109257 5 Li px 124 0.108822 7 Li px + + Vector 25 Occ=0.000000D+00 E=-3.778871D-02 + MO Center= 5.4D-04, -6.9D-01, -2.5D-03, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.581896 6 Li pz 17 -2.552943 1 Li pz + 103 -2.540258 6 Li px 15 2.512595 1 Li px + 74 1.777148 5 Li px 132 -1.784338 7 Li px + 76 1.757094 5 Li pz 134 -1.749063 7 Li pz + 101 0.780590 6 Li pz 13 -0.774050 1 Li pz + + Vector 26 Occ=0.000000D+00 E=-3.513714D-02 + MO Center= 1.3D-02, -3.1D-01, 1.1D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.920195 1 Li s 102 -17.956499 6 Li s + 103 4.235244 6 Li px 15 4.162183 1 Li px + 105 4.176491 6 Li pz 17 4.085930 1 Li pz + 16 -1.973837 1 Li py 104 1.662796 6 Li py + 74 -1.246608 5 Li px 132 -1.245429 7 Li px + + Vector 27 Occ=0.000000D+00 E=-3.285468D-02 + MO Center= 2.1D-02, 1.6D+00, 2.2D-02, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.725628 1 Li s 73 -8.337244 5 Li s + 131 -8.354591 7 Li s 102 7.923471 6 Li s + 75 2.294909 5 Li py 133 2.291231 7 Li py + 10 -1.019677 1 Li s 33 0.997218 2 H s + 53 0.996348 4 H s 16 0.911587 1 Li py + + Vector 28 Occ=0.000000D+00 E=-3.191694D-02 + MO Center= -2.1D-02, -1.4D+00, -3.0D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.321786 6 Li s 14 -9.569130 1 Li s + 150 5.057159 8 H s 43 -5.005723 3 H s + 104 3.406407 6 Li py 16 -3.078649 1 Li py + 10 2.396340 1 Li s 98 -2.278816 6 Li s + 132 -0.971337 7 Li px 11 0.948807 1 Li px + + Vector 29 Occ=0.000000D+00 E=-3.169501D-02 + MO Center= -1.0D-02, -2.4D-01, -2.4D-03, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.365990 5 Li s 131 -20.327496 7 Li s + 76 3.988382 5 Li pz 134 3.968314 7 Li pz + 74 -3.904658 5 Li px 132 -3.913231 7 Li px + 33 0.923911 2 H s 53 -0.923994 4 H s + 17 0.656313 1 Li pz 105 0.655952 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-3.141194D-02 + MO Center= 3.3D-02, 3.8D-01, 3.4D-02, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -15.333408 5 Li s 131 -15.364606 7 Li s + 14 15.082332 1 Li s 102 14.734664 6 Li s + 75 2.953406 5 Li py 133 2.932338 7 Li py + 98 2.323649 6 Li s 10 2.217272 1 Li s + 134 2.131446 7 Li pz 16 2.094009 1 Li py + + Vector 31 Occ=0.000000D+00 E=-2.710050D-02 + MO Center= 4.1D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 75.738398 1 Li s 102 -75.677342 6 Li s + 15 8.919507 1 Li px 17 8.802126 1 Li pz + 103 8.726970 6 Li px 105 8.559148 6 Li pz + 104 -5.648180 6 Li py 16 5.015572 1 Li py + 74 3.235184 5 Li px 132 3.237673 7 Li px + + Vector 32 Occ=0.000000D+00 E=-2.373748D-02 + MO Center= -4.4D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 38.481247 6 Li s 14 37.429492 1 Li s + 73 -37.470215 5 Li s 131 -37.461684 7 Li s + 104 7.187312 6 Li py 16 6.920151 1 Li py + 75 5.747771 5 Li py 133 5.711203 7 Li py + 134 3.526499 7 Li pz 15 3.497955 1 Li px + + Vector 33 Occ=0.000000D+00 E=-2.190229D-02 + MO Center= -5.1D-02, -1.9D+00, -6.0D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.107358 5 Li s 131 -28.132279 7 Li s + 75 -6.344434 5 Li py 133 6.333062 7 Li py + 17 4.444211 1 Li pz 15 -4.368856 1 Li px + 105 4.374974 6 Li pz 103 -4.304817 6 Li px + 69 2.818208 5 Li s 127 -2.818611 7 Li s + + Vector 34 Occ=0.000000D+00 E=-1.687040D-02 + MO Center= 1.1D-03, -3.8D-01, -6.1D-04, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 5.127998 6 Li pz 17 -5.024229 1 Li pz + 103 -5.047023 6 Li px 15 4.943612 1 Li px + 132 -3.735595 7 Li px 74 3.663957 5 Li px + 76 3.676525 5 Li pz 134 -3.604106 7 Li pz + 101 -0.998417 6 Li pz 13 0.991494 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-1.452548D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.146290 1 Li s 102 -21.917707 6 Li s + 103 5.752880 6 Li px 105 5.688155 6 Li pz + 15 5.582021 1 Li px 17 5.468156 1 Li pz + 16 -5.329868 1 Li py 104 4.941409 6 Li py + 132 -2.316302 7 Li px 74 -2.285495 5 Li px + + Vector 36 Occ=0.000000D+00 E=-1.345921D-02 + MO Center= 2.2D-02, 1.1D+00, 2.6D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 45.562582 5 Li s 131 -45.572255 7 Li s + 134 7.508248 7 Li pz 74 -7.365966 5 Li px + 76 7.286182 5 Li pz 132 -7.190012 7 Li px + 75 -4.767239 5 Li py 133 4.693489 7 Li py + 17 2.297899 1 Li pz 105 2.283477 6 Li pz + + Vector 37 Occ=0.000000D+00 E=-1.161422D-02 + MO Center= 2.6D-02, 1.4D+00, 3.1D-02, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.061298 5 Li s 131 -14.974574 7 Li s + 69 -7.432894 5 Li s 127 7.433147 7 Li s + 33 -3.876470 2 H s 53 3.869886 4 H s + 75 -3.822648 5 Li py 133 3.795083 7 Li py + 71 2.608724 5 Li py 129 -2.592650 7 Li py + + Vector 38 Occ=0.000000D+00 E=-1.052364D-02 + MO Center= -5.2D-02, -1.9D+00, -6.3D-02, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.594658 1 Li s 73 -28.951930 5 Li s + 131 -28.950287 7 Li s 102 28.317927 6 Li s + 104 5.668813 6 Li py 16 5.477099 1 Li py + 33 4.162710 2 H s 53 4.170521 4 H s + 75 4.173065 5 Li py 133 4.146822 7 Li py + + Vector 39 Occ=0.000000D+00 E=-8.665626D-03 + MO Center= 5.4D-02, 2.7D+00, 7.2D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.099707 1 Li s 73 -20.277956 5 Li s + 131 -20.307068 7 Li s 102 19.710858 6 Li s + 69 5.188078 5 Li s 127 5.195536 7 Li s + 98 -4.059030 6 Li s 10 -3.927000 1 Li s + 75 3.854622 5 Li py 133 3.828860 7 Li py + + Vector 40 Occ=0.000000D+00 E= 3.249616D-04 + MO Center= 5.7D-03, -7.2D-01, 2.1D-03, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 103.060482 1 Li s 102 -103.301697 6 Li s + 15 12.852700 1 Li px 17 12.685763 1 Li pz + 103 12.584878 6 Li px 105 12.343594 6 Li pz + 10 10.155051 1 Li s 98 -9.820350 6 Li s + 104 -8.320134 6 Li py 16 7.289947 1 Li py + + Vector 41 Occ=0.000000D+00 E= 3.011339D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.625145 6 Li s 73 -13.520623 5 Li s + 131 -13.524077 7 Li s 14 11.647334 1 Li s + 98 6.837242 6 Li s 69 -6.531671 5 Li s + 127 -6.530555 7 Li s 10 6.376502 1 Li s + 100 3.501787 6 Li py 12 3.389957 1 Li py + + Vector 42 Occ=0.000000D+00 E= 1.130745D-02 + MO Center= 2.9D-03, 1.1D-01, 3.5D-03, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 -0.921855 7 Li px 70 0.903370 5 Li px + 72 0.906914 5 Li pz 130 -0.888024 7 Li pz + 132 0.711534 7 Li px 74 -0.699829 5 Li px + 76 -0.700004 5 Li pz 134 0.688894 7 Li pz + 13 0.660817 1 Li pz 101 -0.660825 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 2.293394D-02 + MO Center= 2.2D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.852745 5 Li s 131 -21.850210 7 Li s + 69 -4.311703 5 Li s 127 4.312351 7 Li s + 76 3.899192 5 Li pz 134 3.914011 7 Li pz + 74 -3.855159 5 Li px 132 -3.843448 7 Li px + 33 -3.221653 2 H s 53 3.222090 4 H s + + Vector 44 Occ=0.000000D+00 E= 2.401750D-02 + MO Center= -1.6D-02, -9.1D-01, -2.0D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 55.553535 1 Li s 102 -55.452666 6 Li s + 10 15.369111 1 Li s 98 -15.365152 6 Li s + 15 5.891071 1 Li px 17 5.819525 1 Li pz + 103 5.741174 6 Li px 105 5.629513 6 Li pz + 11 5.043750 1 Li px 13 4.975050 1 Li pz + + Vector 45 Occ=0.000000D+00 E= 2.643496D-02 + MO Center= 7.8D-03, 3.2D-01, 8.8D-03, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.202337 6 Li s 14 23.877711 1 Li s + 73 -23.687467 5 Li s 131 -23.689921 7 Li s + 69 -9.658560 5 Li s 127 -9.656532 7 Li s + 98 5.802689 6 Li s 10 5.741257 1 Li s + 104 4.242784 6 Li py 16 4.091890 1 Li py + + Vector 46 Occ=0.000000D+00 E= 3.811773D-02 + MO Center= 8.2D-03, 3.7D-01, 6.8D-03, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.729596 5 Li s 127 4.730755 7 Li s + 102 -3.735791 6 Li s 14 -3.556523 1 Li s + 131 2.809112 7 Li s 73 2.774597 5 Li s + 43 2.688422 3 H s 150 2.610066 8 H s + 98 -2.576310 6 Li s 71 -2.463272 5 Li py + + Vector 47 Occ=0.000000D+00 E= 3.960383D-02 + MO Center= 5.5D-03, 3.5D-01, 1.1D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.668856 5 Li s 131 -27.675433 7 Li s + 33 -5.149874 2 H s 53 5.150482 4 H s + 75 -4.029904 5 Li py 133 4.000780 7 Li py + 69 3.684152 5 Li s 127 -3.682638 7 Li s + 134 3.147141 7 Li pz 74 -3.079031 5 Li px + + Vector 48 Occ=0.000000D+00 E= 4.106385D-02 + MO Center= 2.0D-02, 5.9D-01, 2.4D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -8.526916 5 Li s 102 8.497768 6 Li s + 127 -8.526874 7 Li s 14 7.957952 1 Li s + 73 -7.023193 5 Li s 131 -7.013462 7 Li s + 43 3.907537 3 H s 150 3.905747 8 H s + 104 1.956636 6 Li py 33 1.830018 2 H s + + Vector 49 Occ=0.000000D+00 E= 4.997358D-02 + MO Center= -1.7D-02, -1.3D-01, -1.7D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 16.573907 1 Li s 14 -16.521997 1 Li s + 98 -16.539950 6 Li s 102 15.965542 6 Li s + 43 -4.613387 3 H s 150 4.556637 8 H s + 100 -4.185669 6 Li py 12 3.943041 1 Li py + 16 -3.189574 1 Li py 104 3.166890 6 Li py + + Vector 50 Occ=0.000000D+00 E= 6.010795D-02 + MO Center= -8.2D-02, -4.7D-01, -8.5D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.532470 1 Li pz 15 -2.495980 1 Li px + 105 -2.418047 6 Li pz 13 -2.376808 1 Li pz + 103 2.376255 6 Li px 11 2.341170 1 Li px + 101 2.220794 6 Li pz 99 -2.182716 6 Li px + 74 -1.822080 5 Li px 134 1.793300 7 Li pz + + Vector 51 Occ=0.000000D+00 E= 6.207206D-02 + MO Center= 4.0D-02, -1.8D+00, 3.1D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.725602 5 Li s 131 -12.721682 7 Li s + 69 -7.873571 5 Li s 127 7.871988 7 Li s + 33 4.314710 2 H s 53 -4.316039 4 H s + 101 -2.477400 6 Li pz 99 2.445453 6 Li px + 75 -2.382103 5 Li py 133 2.372534 7 Li py + + Vector 52 Occ=0.000000D+00 E= 6.246813D-02 + MO Center= -8.4D-03, -1.3D+00, -1.3D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -32.849146 6 Li s 14 32.141903 1 Li s + 98 15.401575 6 Li s 10 -15.100972 1 Li s + 150 5.192948 8 H s 43 -5.099062 3 H s + 103 4.314418 6 Li px 15 4.272808 1 Li px + 105 4.244275 6 Li pz 17 4.215419 1 Li pz + + Vector 53 Occ=0.000000D+00 E= 6.868518D-02 + MO Center= -2.3D-02, -1.1D+00, -2.8D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.937870 6 Li s 73 -10.531908 5 Li s + 131 -10.522051 7 Li s 14 10.432419 1 Li s + 69 8.367810 5 Li s 127 8.366982 7 Li s + 33 -7.565380 2 H s 53 -7.567355 4 H s + 98 -4.347965 6 Li s 10 -4.244770 1 Li s + + Vector 54 Occ=0.000000D+00 E= 7.025845D-02 + MO Center= -1.0D-02, -5.1D-01, -1.1D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.707351 1 Li s 73 -21.111959 5 Li s + 131 -21.128436 7 Li s 102 19.671211 6 Li s + 10 -17.407275 1 Li s 69 17.155895 5 Li s + 127 17.158666 7 Li s 98 -16.985477 6 Li s + 43 -6.542532 3 H s 150 -6.565364 8 H s + + Vector 55 Occ=0.000000D+00 E= 7.238906D-02 + MO Center= -3.3D-03, 3.4D-01, -1.4D-03, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -28.569613 6 Li s 14 27.251495 1 Li s + 43 7.197291 3 H s 150 -6.620873 8 H s + 103 4.492880 6 Li px 105 4.422564 6 Li pz + 15 4.386207 1 Li px 17 4.316106 1 Li pz + 98 3.759978 6 Li s 10 -2.261634 1 Li s + + Vector 56 Occ=0.000000D+00 E= 7.357628D-02 + MO Center= -8.6D-03, -4.5D-01, -1.2D-02, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.150000 5 Li s 131 -16.136869 7 Li s + 134 2.848426 7 Li pz 76 2.813387 5 Li pz + 74 -2.799248 5 Li px 132 -2.769624 7 Li px + 53 -1.710496 4 H s 33 1.701036 2 H s + 9 -1.440349 1 Li pz 97 -1.441962 6 Li pz + + Vector 57 Occ=0.000000D+00 E= 8.516748D-02 + MO Center= 1.0D-02, 8.5D-01, 1.5D-02, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.104288 5 Li s 131 -15.099365 7 Li s + 69 -7.495776 5 Li s 127 7.504093 7 Li s + 33 -5.710487 2 H s 53 5.709420 4 H s + 71 2.723209 5 Li py 129 -2.709900 7 Li py + 75 -2.406165 5 Li py 133 2.383676 7 Li py + + Vector 58 Occ=0.000000D+00 E= 9.979640D-02 + MO Center= 5.4D-03, -3.4D-01, 3.0D-03, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.428000 1 Li s 102 11.071264 6 Li s + 73 -10.863725 5 Li s 131 -10.865553 7 Li s + 69 -10.133288 5 Li s 127 -10.128936 7 Li s + 33 5.454672 2 H s 53 5.456495 4 H s + 43 4.329249 3 H s 150 4.216482 8 H s + + Vector 59 Occ=0.000000D+00 E= 1.105513D-01 + MO Center= -1.5D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 47.518039 1 Li s 102 -47.723128 6 Li s + 10 11.778499 1 Li s 98 -11.734347 6 Li s + 15 5.415697 1 Li px 17 5.349393 1 Li pz + 103 5.298462 6 Li px 105 5.192849 6 Li pz + 104 -4.302310 6 Li py 11 4.015546 1 Li px + + Vector 60 Occ=0.000000D+00 E= 1.236220D-01 + MO Center= -2.5D-04, -7.1D-02, -2.8D-04, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.120773 6 Li s 69 4.024607 5 Li s + 127 4.026075 7 Li s 73 3.806223 5 Li s + 131 3.806978 7 Li s 14 -3.705080 1 Li s + 98 -3.704271 6 Li s 10 -3.605160 1 Li s + 96 2.214709 6 Li py 65 -2.199097 5 Li s + + Vector 61 Occ=0.000000D+00 E= 1.639086D-01 + MO Center= -5.8D-03, -5.1D-01, -8.1D-03, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.633203 6 Li s 14 8.245862 1 Li s + 73 -8.174620 5 Li s 131 -8.178423 7 Li s + 69 -5.430686 5 Li s 127 -5.429686 7 Li s + 98 4.322571 6 Li s 10 4.184370 1 Li s + 100 2.424587 6 Li py 12 2.319741 1 Li py + + Vector 62 Occ=0.000000D+00 E= 1.705894D-01 + MO Center= 7.6D-03, 4.2D-01, 9.5D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.802681 5 Li dxy 145 -0.794127 7 Li dyz + 142 -0.773371 7 Li dxy 87 0.755970 5 Li dyz + 88 0.437408 5 Li dzz 141 -0.433954 7 Li dxx + 83 -0.401864 5 Li dxx 146 0.398272 7 Li dzz + 116 0.292373 6 Li dyz 113 -0.286903 6 Li dxy + + Vector 63 Occ=0.000000D+00 E= 1.854956D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.031545 1 Li s 102 -4.050852 6 Li s + 98 2.669507 6 Li s 10 -2.538176 1 Li s + 42 2.255147 3 H s 149 -2.239828 8 H s + 150 -1.738910 8 H s 43 1.717680 3 H s + 27 -0.823971 1 Li dyy 115 0.811182 6 Li dyy + + Vector 64 Occ=0.000000D+00 E= 1.953453D-01 + MO Center= -1.1D-02, -3.0D-01, -1.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.624960 6 Li pz 95 -0.615282 6 Li px + 9 -0.604026 1 Li pz 7 0.594856 1 Li px + 28 0.577229 1 Li dyz 25 -0.564446 1 Li dxy + 116 -0.539844 6 Li dyz 113 0.534946 6 Li dxy + 141 -0.531593 7 Li dxx 83 -0.527853 5 Li dxx + + Vector 65 Occ=0.000000D+00 E= 1.959456D-01 + MO Center= 9.4D-03, 3.3D-01, 1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.511178 5 Li s 131 3.512263 7 Li s + 33 3.487849 2 H s 53 -3.489512 4 H s + 69 1.091519 5 Li s 127 -1.090388 7 Li s + 32 0.946644 2 H s 52 -0.946521 4 H s + 65 0.912351 5 Li s 123 -0.911826 7 Li s + + Vector 66 Occ=0.000000D+00 E= 2.238586D-01 + MO Center= -8.6D-03, -5.2D-01, -1.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.244146 5 Li s 131 -7.248228 7 Li s + 33 -5.416633 2 H s 53 5.426698 4 H s + 52 1.985673 4 H s 127 1.991054 7 Li s + 32 -1.973369 2 H s 69 -1.982979 5 Li s + 65 -1.705241 5 Li s 123 1.703535 7 Li s + + Vector 67 Occ=0.000000D+00 E= 2.285017D-01 + MO Center= 9.3D-03, -4.1D-01, 7.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.840543 6 Li s 10 6.800654 1 Li s + 32 -5.727900 2 H s 52 -5.724603 4 H s + 69 -5.189395 5 Li s 127 -5.183701 7 Li s + 33 -3.395752 2 H s 53 -3.388415 4 H s + 6 2.303904 1 Li s 125 -2.283011 7 Li py + + Vector 68 Occ=0.000000D+00 E= 2.501267D-01 + MO Center= -4.4D-02, -2.5D-01, -4.5D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.414565 1 Li s 73 -7.338837 5 Li s + 131 -7.339200 7 Li s 102 6.507272 6 Li s + 69 -2.477610 5 Li s 127 -2.475504 7 Li s + 65 2.189022 5 Li s 123 2.189549 7 Li s + 33 1.925268 2 H s 53 1.925610 4 H s + + Vector 69 Occ=0.000000D+00 E= 2.519413D-01 + MO Center= 2.3D-02, -9.0D-01, 1.8D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -30.515510 6 Li s 14 29.948547 1 Li s + 94 7.433875 6 Li s 6 -7.302672 1 Li s + 7 -5.733536 1 Li px 95 -5.756637 6 Li px + 9 -5.649744 1 Li pz 97 -5.654371 6 Li pz + 15 3.274592 1 Li px 17 3.233326 1 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.572844D-01 + MO Center= -8.7D-04, 2.6D-01, 3.6D-04, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.955423 5 Li s 127 6.957398 7 Li s + 73 -3.396626 5 Li s 131 -3.395070 7 Li s + 14 3.245055 1 Li s 65 3.164220 5 Li s + 123 3.164025 7 Li s 10 -2.972088 1 Li s + 102 2.906805 6 Li s 98 -2.838829 6 Li s + + Vector 71 Occ=0.000000D+00 E= 2.678438D-01 + MO Center= -1.3D-02, -6.3D-01, -1.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.039780 6 Li dxx 117 -1.041055 6 Li dzz + 24 1.017238 1 Li dxx 29 -1.015197 1 Li dzz + 128 0.520936 7 Li px 72 -0.515570 5 Li pz + 83 0.371197 5 Li dxx 146 -0.370483 7 Li dzz + 70 -0.366114 5 Li px 28 0.362024 1 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.707615D-01 + MO Center= 1.7D-02, 8.1D-01, 2.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.813333 5 Li s 131 -5.817637 7 Li s + 69 4.306640 5 Li s 127 -4.306027 7 Li s + 33 -2.476423 2 H s 53 2.475569 4 H s + 130 1.784356 7 Li pz 70 -1.755033 5 Li px + 72 1.735543 5 Li pz 128 -1.708335 7 Li px + + Vector 73 Occ=0.000000D+00 E= 2.915414D-01 + MO Center= -5.2D-02, 5.7D-01, -4.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.179290 1 Li s 73 -6.194421 5 Li s + 131 -6.193699 7 Li s 65 4.086720 5 Li s + 123 4.086245 7 Li s 8 -3.463738 1 Li py + 126 -3.232072 7 Li pz 33 -3.188997 2 H s + 53 -3.190181 4 H s 66 -3.178028 5 Li px + + Vector 74 Occ=0.000000D+00 E= 2.925012D-01 + MO Center= 5.1D-02, -1.6D-01, 4.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 25.003158 6 Li s 14 -21.707328 1 Li s + 94 -5.081460 6 Li s 10 4.989798 1 Li s + 98 -4.967304 6 Li s 95 4.345905 6 Li px + 97 4.265775 6 Li pz 6 4.157117 1 Li s + 7 3.759885 1 Li px 9 3.700745 1 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.976985D-01 + MO Center= -4.3D-03, -3.2D-02, -4.2D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.834728 1 Li s 98 -6.836834 6 Li s + 14 -6.122597 1 Li s 102 5.833958 6 Li s + 149 3.395121 8 H s 42 -3.162971 3 H s + 11 1.392806 1 Li px 13 1.375261 1 Li pz + 99 1.369807 6 Li px 101 1.343429 6 Li pz + + Vector 76 Occ=0.000000D+00 E= 3.137828D-01 + MO Center= 1.4D-02, 3.9D-02, 1.5D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.476632 6 Li s 14 5.439157 1 Li s + 73 -5.381009 5 Li s 131 -5.385744 7 Li s + 69 4.478567 5 Li s 127 4.480727 7 Li s + 10 -3.535409 1 Li s 43 -3.468010 3 H s + 150 -3.379079 8 H s 98 -3.203558 6 Li s + + Vector 77 Occ=0.000000D+00 E= 3.265161D-01 + MO Center= -8.5D-03, -5.4D-01, -1.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.909944 5 Li s 131 -9.907267 7 Li s + 32 3.444544 2 H s 52 -3.445622 4 H s + 97 -3.079056 6 Li pz 9 -3.056052 1 Li pz + 95 3.028808 6 Li px 7 3.007116 1 Li px + 126 -2.177046 7 Li pz 66 2.136260 5 Li px + + Vector 78 Occ=0.000000D+00 E= 3.383105D-01 + MO Center= 1.3D-02, 1.2D+00, 2.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.380128 5 Li s 131 -9.385306 7 Li s + 32 -5.101370 2 H s 52 5.101587 4 H s + 67 4.209550 5 Li py 125 -4.200854 7 Li py + 65 -3.876742 5 Li s 123 3.876631 7 Li s + 69 -2.377044 5 Li s 127 2.376321 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.563494D-01 + MO Center= 1.2D-02, -2.5D-01, -1.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.511804 1 Li s 73 -8.080146 5 Li s + 102 7.850212 6 Li s 131 -7.857049 7 Li s + 53 3.568354 4 H s 33 3.533307 2 H s + 98 -2.807052 6 Li s 32 -2.567252 2 H s + 52 -2.515455 4 H s 67 -2.339883 5 Li py + + Vector 80 Occ=0.000000D+00 E= 3.565292D-01 + MO Center= -7.4D-02, -5.5D-01, -4.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.404723 7 Li s 73 7.171991 5 Li s + 69 -3.789552 5 Li s 127 3.753145 7 Li s + 123 2.408136 7 Li s 65 -2.395854 5 Li s + 68 -1.780677 5 Li pz 124 1.746420 7 Li px + 126 -1.701060 7 Li pz 52 -1.691937 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.601992D-01 + MO Center= 4.1D-02, -5.8D-01, 3.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 1.269249 6 Li pz 99 -1.249840 6 Li px + 13 -1.178873 1 Li pz 11 1.161434 1 Li px + 9 1.071207 1 Li pz 7 -1.054287 1 Li px + 105 -1.049830 6 Li pz 103 1.035884 6 Li px + 17 0.938760 1 Li pz 15 -0.924441 1 Li px + + Vector 82 Occ=0.000000D+00 E= 3.621522D-01 + MO Center= 1.5D-02, 4.4D-02, 1.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -15.523296 6 Li s 14 14.417936 1 Li s + 10 4.325901 1 Li s 98 -3.987310 6 Li s + 103 2.277851 6 Li px 105 2.242178 6 Li pz + 15 2.174130 1 Li px 17 2.139897 1 Li pz + 100 -1.800988 6 Li py 12 1.761882 1 Li py + + Vector 83 Occ=0.000000D+00 E= 3.685458D-01 + MO Center= 2.5D-03, 6.8D-01, 5.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.290434 1 Li s 73 -7.326860 5 Li s + 131 -7.332181 7 Li s 102 6.792092 6 Li s + 42 3.299267 3 H s 149 3.197766 8 H s + 98 -2.294368 6 Li s 67 -2.272457 5 Li py + 125 -2.279526 7 Li py 10 -1.957859 1 Li s + + Vector 84 Occ=0.000000D+00 E= 3.870477D-01 + MO Center= -9.7D-03, -6.3D-01, -1.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.811144 6 Li s 14 3.462275 1 Li s + 73 -3.255037 5 Li s 131 -3.253117 7 Li s + 33 -3.024701 2 H s 53 -3.026094 4 H s + 6 -2.420903 1 Li s 94 -2.403501 6 Li s + 86 1.406520 5 Li dyy 144 1.407484 7 Li dyy + + Vector 85 Occ=0.000000D+00 E= 3.890684D-01 + MO Center= -2.4D-02, -7.0D-01, -2.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.421034 1 Li s 98 -8.409552 6 Li s + 8 3.351916 1 Li py 96 -3.238407 6 Li py + 149 -2.863202 8 H s 42 2.728446 3 H s + 11 2.450720 1 Li px 99 2.444187 6 Li px + 13 2.408362 1 Li pz 101 2.406921 6 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.961529D-01 + MO Center= 6.6D-03, 4.4D-01, 8.6D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.796027 5 Li px 124 -1.762465 7 Li px + 126 -1.767855 7 Li pz 68 1.733916 5 Li pz + 116 1.345839 6 Li dyz 28 -1.316491 1 Li dyz + 113 -1.322861 6 Li dxy 25 1.297282 1 Li dxy + 97 1.224235 6 Li pz 95 -1.204148 6 Li px + + Vector 87 Occ=0.000000D+00 E= 4.011346D-01 + MO Center= -6.2D-03, -2.0D-01, -6.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.260692 2 H s 52 -6.263990 4 H s + 9 -2.258063 1 Li pz 7 2.222930 1 Li px + 97 -2.205250 6 Li pz 95 2.169166 6 Li px + 33 -2.064001 2 H s 53 2.062201 4 H s + 85 -1.227696 5 Li dxz 143 1.223874 7 Li dxz + + Vector 88 Occ=0.000000D+00 E= 4.130661D-01 + MO Center= 9.4D-03, -6.5D-01, 6.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.673329 6 Li s 149 -3.401920 8 H s + 42 3.266072 3 H s 10 -3.247221 1 Li s + 14 -2.111651 1 Li s 102 1.946770 6 Li s + 150 1.860445 8 H s 43 -1.579874 3 H s + 27 1.229613 1 Li dyy 66 1.185764 5 Li px + + Vector 89 Occ=0.000000D+00 E= 4.185568D-01 + MO Center= -1.6D-02, -4.6D-01, -1.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.481130 5 Li s 131 4.493132 7 Li s + 32 4.080657 2 H s 52 -4.091898 4 H s + 33 3.703648 2 H s 53 -3.700489 4 H s + 67 -1.769374 5 Li py 125 1.762934 7 Li py + 86 1.452265 5 Li dyy 144 -1.438421 7 Li dyy + + Vector 90 Occ=0.000000D+00 E= 4.218995D-01 + MO Center= -7.0D-03, 3.2D-01, -6.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.683112 5 Li s 127 11.674925 7 Li s + 10 -7.452323 1 Li s 98 -7.253671 6 Li s + 43 -5.457825 3 H s 150 -5.240193 8 H s + 130 -2.397191 7 Li pz 70 -2.353236 5 Li px + 72 2.319101 5 Li pz 128 2.288558 7 Li px + + Vector 91 Occ=0.000000D+00 E= 4.337225D-01 + MO Center= -1.1D-02, -2.1D-01, -1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.510323 1 Li s 69 -2.513999 5 Li s + 127 -2.514493 7 Li s 98 2.487819 6 Li s + 42 -2.256530 3 H s 149 -2.202607 8 H s + 14 -2.048271 1 Li s 73 2.035905 5 Li s + 131 2.035746 7 Li s 102 -1.927618 6 Li s + + Vector 92 Occ=0.000000D+00 E= 4.373175D-01 + MO Center= -1.4D-02, -7.9D-01, -1.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 3.326371 6 Li pz 9 -3.296093 1 Li pz + 95 -3.272508 6 Li px 7 3.243050 1 Li px + 116 2.123253 6 Li dyz 113 -2.074716 6 Li dxy + 28 -1.982302 1 Li dyz 25 1.968349 1 Li dxy + 142 1.632774 7 Li dxy 29 -1.607822 1 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.566528D-01 + MO Center= 8.1D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.789339 3 H s 150 -4.615589 8 H s + 8 3.171588 1 Li py 96 -3.161538 6 Li py + 42 -2.823563 3 H s 149 2.647243 8 H s + 115 -2.077351 6 Li dyy 27 1.973903 1 Li dyy + 98 1.626720 6 Li s 114 1.571383 6 Li dxz + + Vector 94 Occ=0.000000D+00 E= 4.579680D-01 + MO Center= -6.5D-04, -2.1D-01, -1.5D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.740133 5 Li s 131 -4.737573 7 Li s + 32 4.459914 2 H s 52 -4.460015 4 H s + 67 -3.639394 5 Li py 125 3.625144 7 Li py + 69 -2.982152 5 Li s 127 2.980875 7 Li s + 86 2.599976 5 Li dyy 144 -2.588629 7 Li dyy + + Vector 95 Occ=0.000000D+00 E= 4.736876D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.334742 2 H s 52 5.338624 4 H s + 33 -3.766086 2 H s 53 -3.765027 4 H s + 10 3.364642 1 Li s 98 3.325031 6 Li s + 14 -3.001896 1 Li s 102 -2.946790 6 Li s + 73 2.898818 5 Li s 131 2.899044 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.845232D-01 + MO Center= 5.4D-03, 7.3D-02, 5.8D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.088636 1 Li s 102 -7.102742 6 Li s + 149 4.381195 8 H s 42 -4.340139 3 H s + 43 3.025798 3 H s 150 -2.918780 8 H s + 6 2.759083 1 Li s 94 -2.734431 6 Li s + 10 2.672157 1 Li s 8 -2.525213 1 Li py + + Vector 97 Occ=0.000000D+00 E= 5.199514D-01 + MO Center= 1.1D-02, 3.6D-01, 1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.336932 6 Li s 67 4.151221 5 Li py + 125 4.124520 7 Li py 73 4.066995 5 Li s + 131 4.065920 7 Li s 14 -3.771711 1 Li s + 96 3.439625 6 Li py 8 3.167014 1 Li py + 126 2.659007 7 Li pz 86 -2.617001 5 Li dyy + + Vector 98 Occ=0.000000D+00 E= 5.653258D-01 + MO Center= -1.5D-02, -8.6D-01, -1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.583075 1 Li s 102 -20.442333 6 Li s + 7 -6.777581 1 Li px 9 -6.680841 1 Li pz + 95 -6.657690 6 Li px 97 -6.539196 6 Li pz + 6 -6.067949 1 Li s 94 6.044178 6 Li s + 26 -3.900182 1 Li dxz 114 3.796362 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.137662D-01 + MO Center= 5.5D-03, 3.6D-01, 7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.654732 5 Li s 131 -11.659061 7 Li s + 126 -4.096111 7 Li pz 66 4.013682 5 Li px + 68 -3.935445 5 Li pz 124 3.890259 7 Li px + 67 3.630164 5 Li py 125 -3.590427 7 Li py + 143 -2.789598 7 Li dxz 85 2.773318 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.592146D-01 + MO Center= -4.0D-03, 2.1D-02, -3.7D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.235563 1 Li s 102 9.039304 6 Li s + 73 -8.934308 5 Li s 131 -8.931065 7 Li s + 65 4.448004 5 Li s 123 4.448723 7 Li s + 96 -4.019122 6 Li py 8 -3.869106 1 Li py + 126 -3.251502 7 Li pz 66 -3.195718 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.725721D-01 + MO Center= 2.7D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.435844 2 H s 52 -3.437178 4 H s + 67 -2.522222 5 Li py 125 2.509938 7 Li py + 73 -2.406614 5 Li s 131 2.405043 7 Li s + 86 1.655324 5 Li dyy 144 -1.639729 7 Li dyy + 145 -1.601287 7 Li dyz 84 1.569321 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.033201D-01 + MO Center= 6.0D-03, 2.1D-01, 7.2D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.031646 1 Li s 94 2.988732 6 Li s + 42 2.565065 3 H s 149 2.471397 8 H s + 126 1.842534 7 Li pz 68 -1.831912 5 Li pz + 66 1.814763 5 Li px 102 1.822857 6 Li s + 124 -1.801677 7 Li px 69 -1.776768 5 Li s + + Vector 103 Occ=0.000000D+00 E= 8.339877D-01 + MO Center= -1.5D-03, 3.4D-01, 3.6D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.790293 6 Li pz 95 -0.778668 6 Li px + 9 -0.769870 1 Li pz 7 0.758034 1 Li px + 24 0.623731 1 Li dxx 29 -0.625072 1 Li dzz + 112 0.585842 6 Li dxx 49 -0.580065 3 H pz + 117 -0.581491 6 Li dzz 47 0.570504 3 H px + + Vector 104 Occ=0.000000D+00 E= 8.577944D-01 + MO Center= -7.5D-03, -6.7D-01, -1.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.201355 6 Li s 98 -2.162985 6 Li s + 10 2.092789 1 Li s 14 -2.089750 1 Li s + 94 1.462359 6 Li s 6 -1.424674 1 Li s + 43 -1.324188 3 H s 150 1.284513 8 H s + 115 -1.125899 6 Li dyy 27 1.058792 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.579378D-01 + MO Center= 6.9D-03, -6.5D-01, 4.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.311811 2 H s 52 -2.312464 4 H s + 97 -0.841316 6 Li pz 95 0.827656 6 Li px + 9 -0.770488 1 Li pz 7 0.758205 1 Li px + 69 0.758116 5 Li s 127 -0.757727 7 Li s + 112 -0.710107 6 Li dxx 117 0.711157 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.818036D-01 + MO Center= -9.8D-03, 8.0D-02, -9.1D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.826921 1 Li pz 24 0.821933 1 Li dxx + 29 -0.825578 1 Li dzz 7 0.812399 1 Li px + 112 0.766704 6 Li dxx 117 -0.766581 6 Li dzz + 97 0.748171 6 Li pz 95 -0.735158 6 Li px + 49 0.549283 3 H pz 156 -0.544627 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.144796D-01 + MO Center= 2.2D-02, 1.0D+00, 2.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.409081 1 Li s 102 3.371780 6 Li s + 73 -3.335696 5 Li s 131 -3.335274 7 Li s + 43 -2.046879 3 H s 150 -1.987276 8 H s + 69 1.546424 5 Li s 127 1.547146 7 Li s + 10 -1.451104 1 Li s 33 1.438904 2 H s + + Vector 108 Occ=0.000000D+00 E= 9.507838D-01 + MO Center= -8.7D-03, -3.9D-01, -9.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.840133 2 H s 52 -4.843606 4 H s + 65 2.038305 5 Li s 123 -2.040905 7 Li s + 33 -1.977384 2 H s 53 1.981714 4 H s + 67 -1.391546 5 Li py 125 1.381344 7 Li py + 143 1.199509 7 Li dxz 85 -1.193336 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.597796D-01 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.163451 6 Li s 14 13.090173 1 Li s + 42 2.709447 3 H s 149 -2.667753 8 H s + 7 -2.308635 1 Li px 9 -2.278150 1 Li pz + 95 -2.233904 6 Li px 97 -2.189079 6 Li pz + 96 1.669963 6 Li py 15 1.562028 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.683690D-01 + MO Center= -1.1D-02, -5.4D-01, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.030426 5 Li s 127 -2.029814 7 Li s + 94 1.874560 6 Li s 6 1.855967 1 Li s + 102 -1.232624 6 Li s 33 1.197853 2 H s + 53 1.194060 4 H s 73 1.169369 5 Li s + 131 1.170119 7 Li s 14 -0.996918 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.056071D+00 + MO Center= 1.8D-03, -1.3D-01, 1.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.801619 2 H s 52 4.802684 4 H s + 65 -3.394244 5 Li s 123 -3.393247 7 Li s + 69 2.862122 5 Li s 127 2.862156 7 Li s + 10 -2.644989 1 Li s 98 -2.642276 6 Li s + 149 1.696420 8 H s 42 1.664552 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.090817D+00 + MO Center= -1.4D-02, -8.6D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.886373 5 Li s 127 1.886621 7 Li s + 98 -1.518556 6 Li s 10 -1.494240 1 Li s + 65 1.315691 5 Li s 123 1.315013 7 Li s + 108 -1.207516 6 Li dxz 20 -1.181329 1 Li dxz + 43 -1.037313 3 H s 150 -1.003158 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.114986D+00 + MO Center= 1.4D-02, 6.2D-01, 1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.919222 1 Li s 102 -6.806541 6 Li s + 41 2.947675 3 H s 148 -2.960515 8 H s + 6 2.636190 1 Li s 94 -2.621188 6 Li s + 10 1.625922 1 Li s 98 -1.624544 6 Li s + 149 -1.505636 8 H s 42 1.458003 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145071D+00 + MO Center= 6.8D-04, -6.2D-01, -2.0D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.720880 1 Li dyz 110 0.711372 6 Li dyz + 19 0.706071 1 Li dxy 107 -0.703614 6 Li dxy + 116 -0.506868 6 Li dyz 28 0.499986 1 Li dyz + 113 0.500278 6 Li dxy 25 -0.490661 1 Li dxy + 136 -0.488178 7 Li dxy 81 0.482161 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.159526D+00 + MO Center= 4.8D-02, 2.7D-01, 4.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.897117 1 Li s 102 -4.442354 6 Li s + 98 -2.730485 6 Li s 10 2.321008 1 Li s + 94 -1.810603 6 Li s 41 -1.295262 3 H s + 148 1.275689 8 H s 6 1.190374 1 Li s + 115 1.086527 6 Li dyy 27 -0.977753 1 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.161052D+00 + MO Center= -4.5D-02, -6.4D-03, -4.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.957745 1 Li s 94 3.723566 6 Li s + 102 -3.647596 6 Li s 73 3.338941 5 Li s + 131 3.334849 7 Li s 65 -3.071675 5 Li s + 123 -3.062151 7 Li s 14 -3.029136 1 Li s + 10 2.729728 1 Li s 98 2.321263 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163581D+00 + MO Center= -2.0D-02, -2.6D-02, -1.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.966746 5 Li s 123 -4.971743 7 Li s + 69 2.527499 5 Li s 127 -2.531016 7 Li s + 73 -2.060406 5 Li s 131 2.066427 7 Li s + 141 1.388188 7 Li dxx 88 -1.381086 5 Li dzz + 83 -1.369127 5 Li dxx 146 1.358577 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196966D+00 + MO Center= 4.4D-03, -1.8D-01, 3.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.060848 6 Li dyz 113 -1.039808 6 Li dxy + 28 -1.010061 1 Li dyz 9 -0.999509 1 Li pz + 25 0.999028 1 Li dxy 97 1.000776 6 Li pz + 7 0.984227 1 Li px 95 -0.984560 6 Li px + 142 0.869417 7 Li dxy 87 -0.859609 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216128D+00 + MO Center= 2.5D-03, 2.3D-01, 4.2D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.738850 2 H s 53 -1.741832 4 H s + 32 1.382428 2 H s 52 -1.383144 4 H s + 126 -1.159816 7 Li pz 68 -1.152176 5 Li pz + 66 1.138331 5 Li px 124 1.136297 7 Li px + 143 -1.080236 7 Li dxz 85 1.073031 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.235031D+00 + MO Center= -1.4D-02, 4.2D-01, -1.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.151727 5 Li s 127 5.150885 7 Li s + 65 3.206155 5 Li s 123 3.206173 7 Li s + 10 -2.820840 1 Li s 43 -2.694456 3 H s + 98 -2.583845 6 Li s 150 -2.578477 8 H s + 32 2.180560 2 H s 52 2.181621 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.236208D+00 + MO Center= 1.9D-03, -9.5D-01, -3.0D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.036225 6 Li s 14 6.844417 1 Li s + 94 3.706925 6 Li s 6 -3.666155 1 Li s + 98 3.085813 6 Li s 10 -2.791687 1 Li s + 95 -1.766710 6 Li px 97 -1.729153 6 Li pz + 7 -1.718254 1 Li px 96 1.712535 6 Li py + + Vector 122 Occ=0.000000D+00 E= 1.274835D+00 + MO Center= -1.1D-02, -2.0D-01, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.288728 2 H s 53 2.288022 4 H s + 14 1.530171 1 Li s 32 -1.472173 2 H s + 52 -1.471235 4 H s 10 -1.427801 1 Li s + 98 -1.327125 6 Li s 73 -1.301741 5 Li s + 131 -1.302676 7 Li s 94 1.121040 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.278370D+00 + MO Center= 2.7D-02, 8.0D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.598583 5 Li dxx 82 -0.596653 5 Li dzz + 135 0.598060 7 Li dxx 140 -0.594407 7 Li dzz + 156 -0.574220 8 H pz 154 0.566656 8 H px + 49 0.540234 3 H pz 47 -0.533777 3 H px + 23 -0.260977 1 Li dzz 78 -0.262280 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.293772D+00 + MO Center= -1.0D-02, 2.7D-01, -8.5D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.559943 5 Li s 123 -1.560340 7 Li s + 79 -0.944787 5 Li dxz 137 0.939782 7 Li dxz + 69 -0.876415 5 Li s 127 0.875301 7 Li s + 33 -0.800673 2 H s 53 0.800398 4 H s + 32 0.714701 2 H s 52 -0.715211 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.304829D+00 + MO Center= -1.2D-03, -4.8D-01, -3.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.561837 1 Li s 102 -3.559644 6 Li s + 94 1.716623 6 Li s 6 -1.617431 1 Li s + 96 1.082536 6 Li py 8 -1.020273 1 Li py + 10 -0.686062 1 Li s 7 -0.668738 1 Li px + 9 -0.664039 1 Li pz 95 -0.644241 6 Li px + + Vector 126 Occ=0.000000D+00 E= 1.347053D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.344515 1 Li s 94 -6.357790 6 Li s + 115 2.328925 6 Li dyy 27 -2.281180 1 Li dyy + 98 -1.831997 6 Li s 10 1.801516 1 Li s + 114 -1.566860 6 Li dxz 26 1.519841 1 Li dxz + 29 -1.420980 1 Li dzz 117 1.401986 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.380164D+00 + MO Center= -2.5D-03, -6.5D-01, -6.6D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.612115 6 Li dxx 18 0.608391 1 Li dxx + 23 -0.609940 1 Li dzz 111 -0.610537 6 Li dzz + 37 -0.497851 2 H px 78 0.499189 5 Li dxy + 57 0.490650 4 H px 59 0.490185 4 H pz + 139 -0.491611 7 Li dyz 136 -0.488012 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.401431D+00 + MO Center= -3.6D-03, -1.3D-01, -2.2D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.273008 1 Li s 14 -1.267537 1 Li s + 94 1.226484 6 Li s 73 1.218161 5 Li s + 102 -1.221960 6 Li s 131 1.222344 7 Li s + 32 -0.994874 2 H s 52 -0.994704 4 H s + 98 -0.969338 6 Li s 10 -0.951799 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.444456D+00 + MO Center= -1.1D-03, 1.2D+00, 5.3D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.525603 3 H s 148 -5.444860 8 H s + 150 2.622439 8 H s 154 2.613931 8 H px + 47 2.591072 3 H px 156 2.573422 8 H pz + 49 2.548870 3 H pz 43 -2.387370 3 H s + 149 -2.041961 8 H s 42 2.023160 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.448623D+00 + MO Center= -4.0D-03, -2.4D-01, -1.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.149512 5 Li s 131 -4.163886 7 Li s + 123 -1.680034 7 Li s 65 1.644242 5 Li s + 33 -1.457380 2 H s 53 1.458487 4 H s + 144 1.055559 7 Li dyy 86 -1.045612 5 Li dyy + 146 0.969014 7 Li dzz 83 -0.937046 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.448939D+00 + MO Center= 1.9D-02, -3.0D-01, 2.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.450780 1 Li s 94 3.367910 6 Li s + 65 2.873600 5 Li s 123 2.854656 7 Li s + 69 -1.702887 5 Li s 127 -1.692044 7 Li s + 10 1.501590 1 Li s 102 -1.496259 6 Li s + 83 -1.459253 5 Li dxx 146 -1.450559 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.472692D+00 + MO Center= -7.5D-03, -2.9D-01, -1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.584265 5 Li s 123 -2.576667 7 Li s + 73 1.564365 5 Li s 131 -1.560934 7 Li s + 83 -1.212840 5 Li dxx 146 1.213756 7 Li dzz + 88 -1.203735 5 Li dzz 141 1.198020 7 Li dxx + 86 -1.163374 5 Li dyy 144 1.157341 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.571276D+00 + MO Center= -1.2D-03, 1.3D-01, -4.1D-05, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.248945 5 Li s 123 13.253347 7 Li s + 6 10.511644 1 Li s 94 10.454917 6 Li s + 86 -4.831596 5 Li dyy 144 -4.831780 7 Li dyy + 83 -4.485515 5 Li dxx 88 -4.498673 5 Li dzz + 141 -4.493937 7 Li dxx 146 -4.494727 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635442D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.489480 5 Li s 123 -16.487670 7 Li s + 86 -6.607317 5 Li dyy 144 6.596644 7 Li dyy + 83 -6.294035 5 Li dxx 146 6.313536 7 Li dzz + 88 -6.271256 5 Li dzz 141 6.260193 7 Li dxx + 61 -3.098465 5 Li s 73 3.097880 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.676452D+00 + MO Center= -1.1D-03, -5.8D-01, -3.8D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.219693 6 Li s 6 14.046051 1 Li s + 65 -8.874338 5 Li s 123 -8.875250 7 Li s + 115 -5.871330 6 Li dyy 27 -5.714972 1 Li dyy + 112 -5.519471 6 Li dxx 117 -5.516007 6 Li dzz + 24 -5.466971 1 Li dxx 29 -5.471626 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.699114D+00 + MO Center= -3.1D-02, -1.2D+00, -3.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.087835 1 Li s 102 -15.063318 6 Li s + 6 13.917482 1 Li s 94 -13.763493 6 Li s + 24 -6.635629 1 Li dxx 29 -6.612967 1 Li dzz + 112 6.553873 6 Li dxx 117 6.525702 6 Li dzz + 27 -6.047451 1 Li dyy 115 6.032613 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.245952D+00 + MO Center= 4.4D-02, 1.6D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.109181 8 H s 41 5.071942 3 H s + 149 2.530731 8 H s 42 -2.502961 3 H s + 94 1.952974 6 Li s 6 -1.883896 1 Li s + 14 1.830335 1 Li s 102 -1.778025 6 Li s + 150 -1.606035 8 H s 43 1.575895 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.352142D+00 + MO Center= 2.7D-02, 1.4D+00, 3.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.034761 3 H s 149 1.940714 8 H s + 69 1.788941 5 Li s 127 1.789242 7 Li s + 41 -1.576847 3 H s 43 -1.504594 3 H s + 148 -1.435279 8 H s 150 -1.439316 8 H s + 6 -1.377441 1 Li s 94 -1.328426 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.468214D+00 + MO Center= -2.3D-02, -7.3D-01, -8.1D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.433121 2 H s 52 -2.398436 4 H s + 102 2.280111 6 Li s 73 -2.233191 5 Li s + 14 2.219893 1 Li s 131 -2.213849 7 Li s + 31 2.139711 2 H s 51 2.116904 4 H s + 33 1.607203 2 H s 53 1.594956 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.475946D+00 + MO Center= -7.3D-03, -8.3D-01, -2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.312038 4 H s 32 3.285593 2 H s + 51 2.159844 4 H s 31 -2.136881 2 H s + 131 -1.812282 7 Li s 73 1.789334 5 Li s + 50 -1.176882 4 H s 30 1.164513 2 H s + 53 1.124711 4 H s 33 -1.108214 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.234336D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.869755 1 Li s 73 -1.766145 5 Li s + 131 -1.766456 7 Li s 69 1.692174 5 Li s + 127 1.692263 7 Li s 102 1.664259 6 Li s + 10 -1.288017 1 Li s 98 -1.279007 6 Li s + 43 -1.116528 3 H s 150 -1.069540 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.466198D+00 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.580256 1 Li s 94 -1.563145 6 Li s + 14 -1.491782 1 Li s 102 1.489509 6 Li s + 98 0.989459 6 Li s 10 -0.969323 1 Li s + 34 -0.657923 2 H px 54 -0.658130 4 H px + 36 -0.647896 2 H pz 56 -0.646945 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.486637D+00 + MO Center= -1.7D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665394 2 H px 54 -0.664543 4 H px + 36 0.653413 2 H pz 56 -0.655055 4 H pz + 37 -0.600641 2 H px 57 0.599511 4 H px + 39 -0.589435 2 H pz 59 0.591332 4 H pz + 97 0.580446 6 Li pz 9 -0.575331 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528625D+00 + MO Center= -2.1D-02, -9.1D-01, -1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.410218 5 Li s 123 -1.414122 7 Li s + 73 -0.976717 5 Li s 131 0.978260 7 Li s + 35 -0.850853 2 H py 55 0.850458 4 H py + 38 0.835077 2 H py 58 -0.835067 4 H py + 67 -0.583987 5 Li py 125 0.583931 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.535163D+00 + MO Center= -4.8D-03, -4.6D-01, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.076033 5 Li s 123 -1.069928 7 Li s + 32 1.035882 2 H s 52 1.036898 4 H s + 35 -0.846412 2 H py 55 -0.849961 4 H py + 42 -0.832229 3 H s 149 -0.822695 8 H s + 58 0.794427 4 H py 38 0.790382 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.595977D+00 + MO Center= -1.7D-02, -6.9D-01, -1.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.690007 2 H s 52 -1.686788 4 H s + 65 1.116412 5 Li s 123 -1.111085 7 Li s + 56 0.593206 4 H pz 34 -0.585588 2 H px + 36 0.577391 2 H pz 54 -0.566462 4 H px + 59 -0.521383 4 H pz 37 0.515009 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.599398D+00 + MO Center= 3.5D-03, -8.9D-02, -4.5D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.638683 1 Li s 94 1.605214 6 Li s + 73 0.960619 5 Li s 131 0.959201 7 Li s + 14 -0.951448 1 Li s 102 -0.942684 6 Li s + 42 0.812713 3 H s 123 -0.809847 7 Li s + 65 -0.803188 5 Li s 149 0.806190 8 H s + + Vector 148 Occ=0.000000D+00 E= 3.661477D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.355067 5 Li s 123 -1.355194 7 Li s + 32 0.647318 2 H s 52 -0.647939 4 H s + 46 -0.632276 3 H pz 153 -0.634621 8 H pz + 44 0.622459 3 H px 151 0.624825 8 H px + 49 0.543030 3 H pz 156 0.542927 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.805062D+00 + MO Center= 8.8D-03, 3.8D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.279386 2 H s 52 2.279185 4 H s + 69 1.377766 5 Li s 127 1.377707 7 Li s + 42 1.229791 3 H s 149 1.221544 8 H s + 98 -0.900128 6 Li s 10 -0.882187 1 Li s + 43 -0.880763 3 H s 150 -0.855935 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.864350D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672266 3 H pz 153 0.668996 8 H pz + 44 0.661842 3 H px 151 -0.658747 8 H px + 49 0.630584 3 H pz 156 -0.627245 8 H pz + 47 -0.621023 3 H px 154 0.617554 8 H px + 124 0.147685 7 Li px 68 -0.145706 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.868755D+00 + MO Center= 4.0D-02, 1.6D+00, 4.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.280829 6 Li s 14 4.198485 1 Li s + 152 -0.938419 8 H py 42 0.931477 3 H s + 45 0.926963 3 H py 94 0.930461 6 Li s + 149 -0.926377 8 H s 6 -0.873214 1 Li s + 48 -0.867505 3 H py 155 0.857819 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.293020D+00 + MO Center= -2.0D-04, -8.4D-03, 7.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.438340 5 Li s 123 2.439779 7 Li s + 94 -1.681346 6 Li s 6 -1.662403 1 Li s + 60 -0.885024 5 Li s 118 -0.885576 7 Li s + 61 0.771976 5 Li s 119 0.772468 7 Li s + 1 0.743088 1 Li s 89 0.745010 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333877D+00 + MO Center= -2.3D-02, -1.2D+00, -2.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.338522 1 Li s 94 -3.331817 6 Li s + 14 -2.105176 1 Li s 102 2.100587 6 Li s + 1 -1.165653 1 Li s 89 1.164516 6 Li s + 2 1.056162 1 Li s 98 1.061436 6 Li s + 10 -1.050952 1 Li s 90 -1.055393 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.338435D+00 + MO Center= 1.4D-02, 8.3D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.086052 5 Li s 123 -3.084798 7 Li s + 60 -1.148617 5 Li s 118 1.148301 7 Li s + 61 0.987599 5 Li s 119 -0.987358 7 Li s + 80 -0.722962 5 Li dyy 138 0.722650 7 Li dyy + 77 -0.693995 5 Li dxx 82 -0.695473 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398940D+00 + MO Center= -7.8D-03, -3.9D-01, -9.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.496700 1 Li s 94 2.490098 6 Li s + 65 2.078394 5 Li s 123 2.078003 7 Li s + 1 -0.877216 1 Li s 89 -0.877033 6 Li s + 60 -0.726030 5 Li s 118 -0.725903 7 Li s + 115 -0.701726 6 Li dyy 2 0.697425 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.728549D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.750762 3 H s 148 -1.752821 8 H s + 42 1.371150 3 H s 149 -1.372073 8 H s + 102 1.107347 6 Li s 47 1.093363 3 H px + 154 1.097505 8 H px 14 -1.086684 1 Li s + 49 1.075716 3 H pz 156 1.080680 8 H pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-2.284096D+00 + MO Center= -1.3D-01, 8.2D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.463399 7 Li s 60 0.412929 5 Li s + 119 0.299881 7 Li s 61 0.267344 5 Li s + 123 0.052936 7 Li s 65 0.046088 5 Li s + 144 -0.037691 7 Li dyy 146 -0.036854 7 Li dzz + 141 -0.036603 7 Li dxx 86 -0.032982 5 Li dyy + + Vector 2 Occ=1.000000D+00 E=-2.284068D+00 + MO Center= 1.6D-01, 8.2D-01, -1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.463598 5 Li s 118 -0.413154 7 Li s + 61 0.298952 5 Li s 119 -0.266300 7 Li s + 65 0.062288 5 Li s 123 -0.056597 7 Li s + 86 -0.043475 5 Li dyy 83 -0.039317 5 Li dxx + 144 0.039281 7 Li dyy 88 -0.039005 5 Li dzz + + Vector 3 Occ=1.000000D+00 E=-2.266969D+00 + MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.476289 1 Li s 89 0.396874 6 Li s + 2 0.308161 1 Li s 90 0.257349 6 Li s + 6 0.067735 1 Li s 94 0.061630 6 Li s + 24 -0.041395 1 Li dxx 29 -0.041395 1 Li dzz + 27 -0.040695 1 Li dyy 115 -0.034052 6 Li dyy + + Vector 4 Occ=1.000000D+00 E=-2.266355D+00 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.477062 6 Li s 1 -0.397797 1 Li s + 90 0.305430 6 Li s 2 -0.254125 1 Li s + 14 -0.207669 1 Li s 102 0.208082 6 Li s + 98 0.069152 6 Li s 10 -0.064016 1 Li s + 112 -0.049024 6 Li dxx 117 -0.048676 6 Li dzz + + Vector 5 Occ=1.000000D+00 E=-6.545998D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.242926 3 H s 148 0.243008 8 H s + 40 0.191283 3 H s 147 0.191189 8 H s + 42 0.185132 3 H s 149 0.183983 8 H s + 69 0.079717 5 Li s 127 0.079716 7 Li s + 65 0.077747 5 Li s 123 0.077742 7 Li s + + Vector 6 Occ=1.000000D+00 E=-4.679310D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.243194 2 H s 52 0.243272 4 H s + 31 0.185179 2 H s 51 0.185236 4 H s + 6 0.172791 1 Li s 94 0.172250 6 Li s + 30 0.148580 2 H s 50 0.148627 4 H s + 65 0.103922 5 Li s 123 0.103887 7 Li s + + Vector 7 Occ=1.000000D+00 E=-4.197999D-01 + MO Center= -1.7D-02, -8.6D-01, -2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.264838 2 H s 52 -0.264772 4 H s + 31 0.209310 2 H s 51 -0.209257 4 H s + 30 0.163298 2 H s 50 -0.163260 4 H s + 65 -0.131900 5 Li s 123 0.131923 7 Li s + 73 -0.068391 5 Li s 131 0.068383 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.437223D-01 + MO Center= 2.1D-03, 2.9D-01, 3.6D-03, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.912971 6 Li s 14 0.898490 1 Li s + 42 0.318210 3 H s 149 -0.317137 8 H s + 10 0.272756 1 Li s 98 -0.273912 6 Li s + 6 0.256068 1 Li s 94 -0.254872 6 Li s + 43 0.124672 3 H s 66 -0.123171 5 Li px + + Vector 9 Occ=0.000000D+00 E=-1.195551D-01 + MO Center= -1.8D-02, -9.5D-01, -2.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.265458 6 Li s 14 0.255123 1 Li s + 10 0.238313 1 Li s 98 0.232312 6 Li s + 33 0.179295 2 H s 53 0.179324 4 H s + 73 -0.168643 5 Li s 131 -0.168950 7 Li s + 32 -0.143703 2 H s 52 -0.143795 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.160623D-01 + MO Center= -1.1D-02, -6.9D-01, -1.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.389632 5 Li s 131 -0.389783 7 Li s + 14 0.380824 1 Li s 69 -0.368530 5 Li s + 102 0.369235 6 Li s 127 -0.368561 7 Li s + 65 -0.350509 5 Li s 123 -0.350535 7 Li s + 10 0.238234 1 Li s 98 0.235492 6 Li s + + Vector 11 Occ=0.000000D+00 E=-1.103161D-01 + MO Center= 3.5D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.728072 5 Li s 131 -0.727829 7 Li s + 69 0.490363 5 Li s 127 -0.490318 7 Li s + 65 0.462789 5 Li s 123 -0.462750 7 Li s + 32 0.188326 2 H s 52 -0.188285 4 H s + 33 0.152313 2 H s 53 -0.152417 4 H s + + Vector 12 Occ=0.000000D+00 E=-8.731697D-02 + MO Center= -1.7D-02, -2.1D-01, -1.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.213939 1 Li pz 97 0.212980 6 Li pz + 7 0.210521 1 Li px 95 -0.209569 6 Li px + 13 -0.176165 1 Li pz 101 0.175550 6 Li pz + 11 0.173352 1 Li px 99 -0.172712 6 Li px + 124 0.162310 7 Li px 66 -0.159419 5 Li px + + Vector 13 Occ=0.000000D+00 E=-8.386170D-02 + MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.685576 1 Li s 102 -1.412329 6 Li s + 10 0.972384 1 Li s 98 -0.930445 6 Li s + 43 -0.839063 3 H s 150 0.799570 8 H s + 42 -0.351126 3 H s 149 0.335080 8 H s + 6 0.323503 1 Li s 94 -0.294572 6 Li s + + Vector 14 Occ=0.000000D+00 E=-8.187357D-02 + MO Center= 1.6D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.838122 6 Li s 73 -1.715541 5 Li s + 131 -1.715551 7 Li s 14 1.568293 1 Li s + 33 -0.480942 2 H s 53 -0.481106 4 H s + 98 0.398674 6 Li s 150 -0.368868 8 H s + 16 0.293584 1 Li py 104 0.294476 6 Li py + + Vector 15 Occ=0.000000D+00 E=-6.265422D-02 + MO Center= 6.1D-02, 1.9D+00, 3.9D-02, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.545077 1 Li s 98 0.522606 6 Li s + 71 0.335375 5 Li py 129 0.335334 7 Li py + 6 0.281560 1 Li s 33 -0.281555 2 H s + 53 -0.282482 4 H s 94 0.277371 6 Li s + 127 -0.277551 7 Li s 69 -0.270300 5 Li s + + Vector 16 Occ=0.000000D+00 E=-6.229544D-02 + MO Center= -2.7D-02, -1.1D+00, -6.1D-04, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.690291 5 Li s 127 -0.687454 7 Li s + 133 -0.310028 7 Li py 65 0.307666 5 Li s + 75 0.306795 5 Li py 123 -0.306408 7 Li s + 72 0.210034 5 Li pz 128 -0.207731 7 Li px + 130 0.205383 7 Li pz 70 -0.201186 5 Li px + + Vector 17 Occ=0.000000D+00 E=-5.033985D-02 + MO Center= -3.7D-02, 1.4D+00, -2.9D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -11.031617 6 Li s 14 10.974553 1 Li s + 98 -1.472305 6 Li s 10 1.461599 1 Li s + 15 1.459434 1 Li px 17 1.438556 1 Li pz + 103 1.438409 6 Li px 105 1.412650 6 Li pz + 132 0.673318 7 Li px 74 0.664189 5 Li px + + Vector 18 Occ=0.000000D+00 E=-4.906152D-02 + MO Center= 2.5D-02, -1.2D+00, 1.7D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.535430 5 Li s 131 2.536948 7 Li s + 102 -1.822243 6 Li s 14 -1.533940 1 Li s + 104 -0.749465 6 Li py 16 -0.694075 1 Li py + 103 0.522876 6 Li px 15 -0.510818 1 Li px + 105 0.510608 6 Li pz 17 -0.506319 1 Li pz + + Vector 19 Occ=0.000000D+00 E=-4.255940D-02 + MO Center= 7.7D-02, 3.7D+00, 8.3D-02, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.934040 5 Li s 131 -6.908664 7 Li s + 75 -1.593795 5 Li py 133 1.574891 7 Li py + 134 1.554395 7 Li pz 74 -1.526600 5 Li px + 76 1.485171 5 Li pz 132 -1.464959 7 Li px + 69 0.428627 5 Li s 127 -0.427321 7 Li s + + Vector 20 Occ=0.000000D+00 E=-4.248239D-02 + MO Center= -7.2D-02, -3.0D+00, -7.5D-02, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.204076 1 Li s 73 -8.972168 5 Li s + 131 -8.996329 7 Li s 102 8.932223 6 Li s + 16 2.328439 1 Li py 104 2.335001 6 Li py + 134 1.388381 7 Li pz 74 1.356505 5 Li px + 76 -1.322581 5 Li pz 132 -1.311268 7 Li px + + Vector 21 Occ=0.000000D+00 E=-3.863351D-02 + MO Center= -8.5D-02, -2.0D+00, -9.3D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.919325 5 Li s 131 -11.913925 7 Li s + 75 -2.675049 5 Li py 133 2.668111 7 Li py + 17 2.192967 1 Li pz 15 -2.156854 1 Li px + 105 2.153936 6 Li pz 103 -2.117212 6 Li px + 134 0.668745 7 Li pz 74 -0.647133 5 Li px + + Vector 22 Occ=0.000000D+00 E=-3.739130D-02 + MO Center= 3.3D-02, 6.8D-01, 3.6D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -1.164922 7 Li px 74 1.155824 5 Li px + 76 1.145895 5 Li pz 134 -1.136526 7 Li pz + 105 -0.273369 6 Li pz 103 0.267747 6 Li px + 17 0.216406 1 Li pz 15 -0.212332 1 Li px + 13 -0.174603 1 Li pz 11 0.171776 1 Li px + + Vector 23 Occ=0.000000D+00 E=-3.703757D-02 + MO Center= -1.5D-01, 1.0D+00, -1.5D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.273709 1 Li s 73 -6.704304 5 Li s + 131 -6.707528 7 Li s 102 6.103062 6 Li s + 75 1.867291 5 Li py 133 1.857106 7 Li py + 15 1.549738 1 Li px 17 1.529041 1 Li pz + 103 -1.320333 6 Li px 105 -1.295204 6 Li pz + + Vector 24 Occ=0.000000D+00 E=-3.634148D-02 + MO Center= 1.2D-01, -3.1D+00, 1.0D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.654900 6 Li s 14 11.895443 1 Li s + 104 -2.273262 6 Li py 103 2.196603 6 Li px + 105 2.147135 6 Li pz 15 2.128862 1 Li px + 17 2.103390 1 Li pz 16 2.004852 1 Li py + 150 0.726877 8 H s 43 -0.697366 3 H s + + Vector 25 Occ=0.000000D+00 E=-3.069217D-02 + MO Center= -8.7D-03, -1.2D+00, -1.4D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 4.438152 6 Li pz 17 -4.379228 1 Li pz + 103 -4.366301 6 Li px 15 4.311200 1 Li px + 74 2.997094 5 Li px 132 -2.969856 7 Li px + 134 -2.948949 7 Li pz 76 2.920950 5 Li pz + 101 0.332069 6 Li pz 13 -0.327843 1 Li pz + + Vector 26 Occ=0.000000D+00 E=-3.017900D-02 + MO Center= 5.9D-02, 1.7D+00, 5.4D-02, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.238661 1 Li s 73 -13.869284 5 Li s + 102 13.883399 6 Li s 131 -13.902104 7 Li s + 75 3.038625 5 Li py 133 3.026974 7 Li py + 104 2.149865 6 Li py 16 2.037056 1 Li py + 10 -1.128169 1 Li s 98 -1.116683 6 Li s + + Vector 27 Occ=0.000000D+00 E=-2.976795D-02 + MO Center= -7.8D-03, -5.1D-01, -1.0D-02, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -5.889036 1 Li py 14 5.723135 1 Li s + 102 -5.676326 6 Li s 104 5.633376 6 Li py + 103 3.664412 6 Li px 105 3.634472 6 Li pz + 15 3.462870 1 Li px 17 3.378949 1 Li pz + 74 -2.703056 5 Li px 132 -2.713752 7 Li px + + Vector 28 Occ=0.000000D+00 E=-2.937130D-02 + MO Center= 8.5D-03, 3.2D-01, 2.4D-02, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.800591 5 Li s 131 -18.767074 7 Li s + 76 4.272801 5 Li pz 132 -4.198639 7 Li px + 134 4.194462 7 Li pz 74 -4.134442 5 Li px + 133 -1.115443 7 Li py 75 1.065702 5 Li py + 69 -0.717687 5 Li s 127 0.717680 7 Li s + + Vector 29 Occ=0.000000D+00 E=-2.649193D-02 + MO Center= 2.1D-02, 1.4D+00, 2.7D-02, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -25.796904 5 Li s 131 -25.796928 7 Li s + 102 25.464072 6 Li s 14 25.087758 1 Li s + 75 4.979572 5 Li py 133 4.946761 7 Li py + 104 3.578825 6 Li py 16 3.514006 1 Li py + 134 3.338499 7 Li pz 74 3.263385 5 Li px + + Vector 30 Occ=0.000000D+00 E=-2.102153D-02 + MO Center= -7.8D-03, 2.5D-01, -6.4D-03, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 101.955415 1 Li s 102 -101.966768 6 Li s + 15 12.717223 1 Li px 17 12.544926 1 Li pz + 103 12.486717 6 Li px 105 12.251620 6 Li pz + 104 -7.025738 6 Li py 16 6.092543 1 Li py + 74 3.408000 5 Li px 132 3.411809 7 Li px + + Vector 31 Occ=0.000000D+00 E=-1.792875D-02 + MO Center= -4.0D-02, -3.3D+00, -5.8D-02, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 41.333033 6 Li s 14 40.274711 1 Li s + 73 -40.178727 5 Li s 131 -40.248912 7 Li s + 104 8.135852 6 Li py 16 7.753747 1 Li py + 75 5.673493 5 Li py 133 5.648829 7 Li py + 15 4.157417 1 Li px 17 4.137561 1 Li pz + + Vector 32 Occ=0.000000D+00 E=-1.754603D-02 + MO Center= -3.5D-02, -1.3D+00, -3.9D-02, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 43.317063 5 Li s 131 -43.264261 7 Li s + 75 -7.809852 5 Li py 133 7.760706 7 Li py + 17 5.141525 1 Li pz 105 5.103317 6 Li pz + 15 -5.062067 1 Li px 103 -5.013625 6 Li px + 134 4.333426 7 Li pz 74 -4.234447 5 Li px + + Vector 33 Occ=0.000000D+00 E=-1.209495D-02 + MO Center= -1.2D-02, 1.6D-01, -1.1D-02, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 38.091628 5 Li s 131 -38.084519 7 Li s + 134 6.727705 7 Li pz 74 -6.606513 5 Li px + 76 6.630618 5 Li pz 132 -6.539797 7 Li px + 75 -3.294960 5 Li py 133 3.226476 7 Li py + 69 2.346273 5 Li s 127 -2.346306 7 Li s + + Vector 34 Occ=0.000000D+00 E=-8.606730D-03 + MO Center= -5.6D-02, -4.6D-01, -5.8D-02, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.829360 1 Li s 102 -9.670493 6 Li s + 150 -6.371960 8 H s 43 6.266473 3 H s + 10 -3.869225 1 Li s 98 3.540305 6 Li s + 16 2.211197 1 Li py 104 -2.071074 6 Li py + 12 -1.426826 1 Li py 100 1.413027 6 Li py + + Vector 35 Occ=0.000000D+00 E=-5.034735D-03 + MO Center= 5.0D-04, 1.6D-01, 1.5D-03, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 3.752815 6 Li pz 17 -3.705101 1 Li pz + 103 -3.691745 6 Li px 15 3.642944 1 Li px + 74 2.897420 5 Li px 132 -2.846607 7 Li px + 134 -2.854959 7 Li pz 76 2.803708 5 Li pz + 101 -1.381693 6 Li pz 99 1.357429 6 Li px + + Vector 36 Occ=0.000000D+00 E=-4.729542D-03 + MO Center= 3.9D-02, 1.9D-01, 3.3D-02, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.753027 1 Li s 73 -21.226464 5 Li s + 131 -21.217511 7 Li s 102 20.718815 6 Li s + 98 -6.911078 6 Li s 10 -6.629437 1 Li s + 33 4.501034 2 H s 53 4.490527 4 H s + 104 4.061384 6 Li py 69 3.937479 5 Li s + + Vector 37 Occ=0.000000D+00 E=-3.409083D-03 + MO Center= 4.6D-02, 2.0D+00, 6.0D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.760881 5 Li s 127 -7.771618 7 Li s + 33 4.064169 2 H s 53 -4.079051 4 H s + 71 -2.872139 5 Li py 129 2.850070 7 Li py + 130 2.344569 7 Li pz 70 -2.291841 5 Li px + 131 2.302858 7 Li s 73 -2.254062 5 Li s + + Vector 38 Occ=0.000000D+00 E=-9.828634D-04 + MO Center= 2.1D-04, 2.7D-01, 2.9D-03, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.456511 5 Li s 127 5.458239 7 Li s + 33 -2.975992 2 H s 53 -2.974864 4 H s + 14 2.939060 1 Li s 102 2.346608 6 Li s + 73 -2.319161 5 Li s 131 -2.327186 7 Li s + 43 -2.058604 3 H s 150 -1.968021 8 H s + + Vector 39 Occ=0.000000D+00 E= 8.246106D-04 + MO Center= -6.6D-03, -3.3D-01, -8.0D-03, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.114926 1 Li s 102 -12.142048 6 Li s + 16 -4.153233 1 Li py 103 3.907415 6 Li px + 104 3.855854 6 Li py 105 3.865437 6 Li pz + 15 3.767322 1 Li px 17 3.686255 1 Li pz + 98 2.298746 6 Li s 10 -2.164926 1 Li s + + Vector 40 Occ=0.000000D+00 E= 1.407629D-02 + MO Center= 5.2D-02, -2.3D-01, 5.0D-02, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 99.157021 1 Li s 102 -91.891737 6 Li s + 10 17.305243 1 Li s 98 -15.533954 6 Li s + 15 11.996163 1 Li px 17 11.842065 1 Li pz + 103 10.996860 6 Li px 105 10.787253 6 Li pz + 16 7.187711 1 Li py 104 -7.027003 6 Li py + + Vector 41 Occ=0.000000D+00 E= 1.435015D-02 + MO Center= -8.1D-02, -2.0D+00, -9.0D-02, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 38.986407 6 Li s 73 -22.269580 5 Li s + 131 -22.270146 7 Li s 98 7.871612 6 Li s + 69 -7.026943 5 Li s 127 -7.026008 7 Li s + 14 6.590954 1 Li s 104 4.602844 6 Li py + 103 -4.213201 6 Li px 105 -4.122838 6 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.547463D-02 + MO Center= 3.4D-03, -4.1D-01, 1.6D-03, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.977190 6 Li pz 13 -0.966365 1 Li pz + 99 -0.961052 6 Li px 11 0.951487 1 Li px + 105 -0.905160 6 Li pz 17 0.898880 1 Li pz + 103 0.891445 6 Li px 15 -0.884190 1 Li px + 128 0.712017 7 Li px 72 -0.700978 5 Li pz + + Vector 43 Occ=0.000000D+00 E= 3.308607D-02 + MO Center= 1.2D-02, 1.2D+00, 1.6D-02, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.098987 5 Li s 131 -18.009024 7 Li s + 33 -4.046731 2 H s 53 4.033467 4 H s + 127 3.958754 7 Li s 69 -3.918925 5 Li s + 76 3.443290 5 Li pz 134 3.424715 7 Li pz + 74 -3.378086 5 Li px 132 -3.380893 7 Li px + + Vector 44 Occ=0.000000D+00 E= 3.349193D-02 + MO Center= 1.5D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.538429 1 Li s 102 18.478507 6 Li s + 131 -18.363592 7 Li s 73 -18.271404 5 Li s + 69 -7.966051 5 Li s 127 -7.943911 7 Li s + 98 5.237250 6 Li s 10 5.157609 1 Li s + 104 3.307262 6 Li py 16 3.226252 1 Li py + + Vector 45 Occ=0.000000D+00 E= 3.760290D-02 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.369657 1 Li s 102 -36.226767 6 Li s + 10 8.932013 1 Li s 98 -8.936474 6 Li s + 15 4.019397 1 Li px 17 3.964443 1 Li pz + 103 3.932009 6 Li px 105 3.861311 6 Li pz + 11 3.143091 1 Li px 13 3.104302 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 4.372848D-02 + MO Center= 9.8D-03, 2.2D-01, 6.1D-03, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.745256 5 Li s 131 -27.744574 7 Li s + 33 -6.121788 2 H s 53 6.125724 4 H s + 75 -4.187237 5 Li py 133 4.154517 7 Li py + 134 3.212195 7 Li pz 74 -3.142947 5 Li px + 76 3.024595 5 Li pz 132 -2.995481 7 Li px + + Vector 47 Occ=0.000000D+00 E= 4.552696D-02 + MO Center= 1.6D-02, 9.6D-01, 2.6D-02, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.859045 7 Li s 73 -4.823630 5 Li s + 14 4.661251 1 Li s 102 4.463750 6 Li s + 43 3.988188 3 H s 150 3.845772 8 H s + 129 -1.960032 7 Li py 71 -1.948116 5 Li py + 98 -1.828884 6 Li s 10 -1.749516 1 Li s + + Vector 48 Occ=0.000000D+00 E= 5.384492D-02 + MO Center= 1.0D-02, 2.0D-01, 1.1D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 10.590346 5 Li s 127 10.589822 7 Li s + 102 -7.932830 6 Li s 14 -7.081578 1 Li s + 73 6.199309 5 Li s 131 6.196558 7 Li s + 43 -3.174124 3 H s 150 -3.114281 8 H s + 33 -2.822683 2 H s 53 -2.822904 4 H s + + Vector 49 Occ=0.000000D+00 E= 6.661505D-02 + MO Center= -7.4D-02, -2.0D+00, -8.3D-02, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.895101 5 Li s 131 -9.892227 7 Li s + 69 -8.061864 5 Li s 127 8.060413 7 Li s + 33 3.265823 2 H s 53 -3.267377 4 H s + 13 -2.498052 1 Li pz 11 2.459083 1 Li px + 101 -2.427062 6 Li pz 99 2.388406 6 Li px + + Vector 50 Occ=0.000000D+00 E= 7.055875D-02 + MO Center= 3.2D-02, -1.7D-01, 2.4D-02, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.260486 6 Li pz 103 -2.210613 6 Li px + 17 -2.171891 1 Li pz 101 -2.165575 6 Li pz + 15 2.151503 1 Li px 99 2.115165 6 Li px + 13 2.060398 1 Li pz 11 -2.043242 1 Li px + 132 -1.684616 7 Li px 74 1.662692 5 Li px + + Vector 51 Occ=0.000000D+00 E= 7.072968D-02 + MO Center= -2.6D-02, -2.2D-01, -1.9D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.006499 1 Li s 102 -29.792352 6 Li s + 10 -21.286893 1 Li s 98 21.231956 6 Li s + 11 -3.567745 1 Li px 13 -3.536939 1 Li pz + 100 3.548963 6 Li py 99 -3.478091 6 Li px + 101 -3.395143 6 Li pz 12 -3.308928 1 Li py + + Vector 52 Occ=0.000000D+00 E= 7.623864D-02 + MO Center= -8.5D-03, -9.1D-01, -1.2D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.459474 2 H s 53 8.460244 4 H s + 102 -6.247794 6 Li s 73 5.796265 5 Li s + 131 5.784774 7 Li s 14 -5.593506 1 Li s + 69 -2.939921 5 Li s 127 -2.937195 7 Li s + 67 1.730604 5 Li py 125 1.730966 7 Li py + + Vector 53 Occ=0.000000D+00 E= 7.889334D-02 + MO Center= -2.1D-02, -4.2D-01, -2.2D-02, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.774192 6 Li s 73 -20.991903 5 Li s + 131 -21.002865 7 Li s 14 20.396941 1 Li s + 69 19.272216 5 Li s 127 19.275354 7 Li s + 98 -18.862846 6 Li s 10 -17.826181 1 Li s + 43 -6.778458 3 H s 150 -6.734359 8 H s + + Vector 54 Occ=0.000000D+00 E= 8.023220D-02 + MO Center= -7.8D-03, -1.1D+00, -1.3D-02, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.079035 1 Li s 102 -15.133218 6 Li s + 10 -10.418723 1 Li s 98 8.698795 6 Li s + 43 -3.398865 3 H s 15 3.120446 1 Li px + 17 3.064824 1 Li pz 103 3.007605 6 Li px + 105 2.967898 6 Li pz 11 -2.941303 1 Li px + + Vector 55 Occ=0.000000D+00 E= 8.208256D-02 + MO Center= -9.2D-04, -1.1D-01, -2.6D-03, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.606654 5 Li s 131 -16.593851 7 Li s + 33 2.831577 2 H s 53 -2.840323 4 H s + 134 2.697770 7 Li pz 74 -2.650985 5 Li px + 76 2.643379 5 Li pz 132 -2.604647 7 Li px + 69 -1.753073 5 Li s 127 1.738528 7 Li s + + Vector 56 Occ=0.000000D+00 E= 9.784923D-02 + MO Center= 9.6D-03, 7.9D-01, 1.5D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.770047 5 Li s 131 -13.763277 7 Li s + 69 -8.056058 5 Li s 127 8.068015 7 Li s + 33 -4.791002 2 H s 53 4.788045 4 H s + 71 2.548487 5 Li py 129 -2.533138 7 Li py + 134 2.101316 7 Li pz 74 -2.059521 5 Li px + + Vector 57 Occ=0.000000D+00 E= 1.010472D-01 + MO Center= 8.6D-03, 1.0D+00, 1.4D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 9.600620 3 H s 150 -9.374029 8 H s + 14 6.719840 1 Li s 102 -6.527598 6 Li s + 149 2.514301 8 H s 42 -2.470161 3 H s + 98 1.921862 6 Li s 10 -1.515121 1 Li s + 15 1.302524 1 Li px 70 1.291842 5 Li px + + Vector 58 Occ=0.000000D+00 E= 1.095790D-01 + MO Center= 1.9D-02, -1.5D-01, 1.7D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -10.291949 5 Li s 127 -10.285549 7 Li s + 14 9.697034 1 Li s 102 9.286774 6 Li s + 73 -9.136558 5 Li s 131 -9.141309 7 Li s + 33 5.706205 2 H s 53 5.709270 4 H s + 150 4.550548 8 H s 43 4.486911 3 H s + + Vector 59 Occ=0.000000D+00 E= 1.302753D-01 + MO Center= -1.5D-02, -3.8D-01, -1.7D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -46.220274 6 Li s 14 45.965578 1 Li s + 10 9.831526 1 Li s 98 -9.799894 6 Li s + 15 5.404674 1 Li px 17 5.335696 1 Li pz + 103 5.310650 6 Li px 105 5.207619 6 Li pz + 104 -3.752879 6 Li py 6 -3.420050 1 Li s + + Vector 60 Occ=0.000000D+00 E= 1.451783D-01 + MO Center= 2.7D-03, -8.5D-02, 2.6D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.002718 1 Li s 73 -4.717055 5 Li s + 131 -4.717572 7 Li s 102 4.502848 6 Li s + 65 2.373989 5 Li s 123 2.374409 7 Li s + 96 -2.346773 6 Li py 8 -2.286637 1 Li py + 126 -2.106164 7 Li pz 66 -2.068839 5 Li px + + Vector 61 Occ=0.000000D+00 E= 1.784783D-01 + MO Center= -6.9D-03, -6.0D-01, -9.7D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.885758 6 Li s 14 8.484162 1 Li s + 73 -8.419009 5 Li s 131 -8.422959 7 Li s + 69 -4.948007 5 Li s 127 -4.946997 7 Li s + 98 3.914289 6 Li s 10 3.770929 1 Li s + 100 2.326671 6 Li py 12 2.224049 1 Li py + + Vector 62 Occ=0.000000D+00 E= 1.913821D-01 + MO Center= 8.4D-03, 4.9D-01, 1.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.843004 5 Li dxy 145 -0.833236 7 Li dyz + 142 -0.821968 7 Li dxy 87 0.804446 5 Li dyz + 88 0.390503 5 Li dzz 141 -0.386867 7 Li dxx + 83 -0.352456 5 Li dxx 146 0.348657 7 Li dzz + 97 -0.303653 6 Li pz 9 0.300265 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 2.072626D-01 + MO Center= -2.3D-02, -6.4D-01, -2.5D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.682031 6 Li s 14 3.645387 1 Li s + 42 2.598011 3 H s 149 -2.578935 8 H s + 98 2.461025 6 Li s 10 -2.307078 1 Li s + 150 -1.036157 8 H s 43 1.019562 3 H s + 27 -0.759558 1 Li dyy 114 0.755595 6 Li dxz + + Vector 64 Occ=0.000000D+00 E= 2.118871D-01 + MO Center= 2.8D-03, 3.3D-01, 4.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.496384 5 Li s 131 -4.497538 7 Li s + 33 -3.944425 2 H s 53 3.946510 4 H s + 65 -0.931642 5 Li s 123 0.931013 7 Li s + 67 0.904565 5 Li py 125 -0.902484 7 Li py + 144 0.882743 7 Li dyy 86 -0.878162 5 Li dyy + + Vector 65 Occ=0.000000D+00 E= 2.187350D-01 + MO Center= -1.4D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.639414 1 Li dyz 25 -0.624957 1 Li dxy + 9 -0.583276 1 Li pz 116 -0.581102 6 Li dyz + 7 0.574664 1 Li px 113 0.576009 6 Li dxy + 97 0.568327 6 Li pz 95 -0.559462 6 Li px + 83 -0.495831 5 Li dxx 88 0.495216 5 Li dzz + + Vector 66 Occ=0.000000D+00 E= 2.336970D-01 + MO Center= -8.9D-04, -5.2D-01, -3.6D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.518021 5 Li s 131 -7.519985 7 Li s + 33 -5.380726 2 H s 53 5.387081 4 H s + 32 -2.070953 2 H s 52 2.077637 4 H s + 69 -1.818947 5 Li s 127 1.821453 7 Li s + 65 -1.645342 5 Li s 123 1.643656 7 Li s + + Vector 67 Occ=0.000000D+00 E= 2.442571D-01 + MO Center= 1.3D-02, -3.8D-01, 1.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.390704 1 Li s 98 6.394101 6 Li s + 32 -5.888122 2 H s 52 -5.886636 4 H s + 69 -4.712063 5 Li s 127 -4.708304 7 Li s + 33 -3.150813 2 H s 53 -3.148587 4 H s + 125 -2.314469 7 Li py 67 -2.298862 5 Li py + + Vector 68 Occ=0.000000D+00 E= 2.594625D-01 + MO Center= -4.7D-03, -6.2D-02, -4.9D-03, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.278492 1 Li s 73 -8.200394 5 Li s + 131 -8.201764 7 Li s 102 8.041809 6 Li s + 65 3.402355 5 Li s 123 3.402977 7 Li s + 126 -2.617913 7 Li pz 66 -2.565677 5 Li px + 96 -2.537391 6 Li py 68 2.523794 5 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.689418D-01 + MO Center= -2.0D-02, -9.4D-01, -2.4D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.814696 1 Li s 102 -30.868691 6 Li s + 6 -7.605043 1 Li s 94 7.600536 6 Li s + 7 -6.016846 1 Li px 9 -5.929569 1 Li pz + 95 -5.951314 6 Li px 97 -5.845427 6 Li pz + 15 3.404212 1 Li px 17 3.361052 1 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.716083D-01 + MO Center= -2.2D-03, 1.0D-01, -1.6D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.984290 5 Li s 127 6.984450 7 Li s + 10 -3.110934 1 Li s 98 -2.996425 6 Li s + 33 -2.605987 2 H s 53 -2.606886 4 H s + 43 -2.406289 3 H s 150 -2.318404 8 H s + 102 -1.925123 6 Li s 32 -1.759281 2 H s + + Vector 71 Occ=0.000000D+00 E= 2.823293D-01 + MO Center= 7.3D-05, 7.8D-01, 3.9D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.815157 5 Li s 131 -5.817306 7 Li s + 69 4.008831 5 Li s 127 -4.009267 7 Li s + 33 -2.015745 2 H s 53 2.014880 4 H s + 72 1.692301 5 Li pz 128 -1.667711 7 Li px + 130 1.622647 7 Li pz 70 -1.594152 5 Li px + + Vector 72 Occ=0.000000D+00 E= 2.840124D-01 + MO Center= 3.8D-03, -6.5D-01, 5.6D-04, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.032534 1 Li dxx 29 -1.031269 1 Li dzz + 112 1.028282 6 Li dxx 117 -1.029539 6 Li dzz + 73 0.589634 5 Li s 131 -0.591394 7 Li s + 70 -0.548381 5 Li px 130 0.545661 7 Li pz + 127 -0.405483 7 Li s 69 0.402900 5 Li s + + Vector 73 Occ=0.000000D+00 E= 3.021204D-01 + MO Center= 1.2D-04, 5.7D-01, 3.0D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.640599 1 Li s 73 -7.232335 5 Li s + 131 -7.231011 7 Li s 102 6.427579 6 Li s + 65 4.255863 5 Li s 123 4.255467 7 Li s + 96 -3.496461 6 Li py 8 -3.442513 1 Li py + 33 -3.305857 2 H s 53 -3.307477 4 H s + + Vector 74 Occ=0.000000D+00 E= 3.119969D-01 + MO Center= 1.8D-02, 1.1D-01, 1.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -18.181128 6 Li s 14 17.619200 1 Li s + 94 3.578458 6 Li s 6 -3.379427 1 Li s + 95 -3.145388 6 Li px 97 -3.092294 6 Li pz + 7 -3.063039 1 Li px 9 -3.015384 1 Li pz + 26 -2.313738 1 Li dxz 114 2.310155 6 Li dxz + + Vector 75 Occ=0.000000D+00 E= 3.241164D-01 + MO Center= -2.1D-02, -2.5D-01, -2.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -15.017467 6 Li s 14 14.890898 1 Li s + 98 7.425033 6 Li s 10 -7.308241 1 Li s + 149 -2.664214 8 H s 42 2.586691 3 H s + 6 -2.473674 1 Li s 7 -2.408922 1 Li px + 95 -2.397248 6 Li px 9 -2.375462 1 Li pz + + Vector 76 Occ=0.000000D+00 E= 3.337114D-01 + MO Center= -4.7D-03, -2.8D-01, -5.6D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.886925 5 Li s 131 -10.887959 7 Li s + 97 -3.000518 6 Li pz 9 -2.977426 1 Li pz + 95 2.951750 6 Li px 7 2.928560 1 Li px + 32 2.445305 2 H s 52 -2.445158 4 H s + 67 2.290256 5 Li py 125 -2.268633 7 Li py + + Vector 77 Occ=0.000000D+00 E= 3.357860D-01 + MO Center= 1.1D-02, -6.0D-02, 1.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.640283 1 Li s 73 -5.220274 5 Li s + 131 -5.221694 7 Li s 102 5.026562 6 Li s + 69 4.572981 5 Li s 127 4.575627 7 Li s + 10 -4.049518 1 Li s 98 -3.626282 6 Li s + 43 -3.442811 3 H s 150 -3.267362 8 H s + + Vector 78 Occ=0.000000D+00 E= 3.496875D-01 + MO Center= 1.0D-02, 9.2D-01, 1.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.884495 5 Li s 131 -6.887810 7 Li s + 32 -5.850066 2 H s 52 5.849794 4 H s + 67 3.900878 5 Li py 125 -3.894992 7 Li py + 65 -3.716554 5 Li s 123 3.716524 7 Li s + 69 -2.375611 5 Li s 127 2.373498 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.652265D-01 + MO Center= -2.9D-02, -4.6D-01, -3.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.866777 5 Li s 131 -7.821888 7 Li s + 69 -3.813463 5 Li s 127 3.818088 7 Li s + 65 -2.448935 5 Li s 123 2.449209 7 Li s + 68 -1.822795 5 Li pz 124 1.800190 7 Li px + 126 -1.800206 7 Li pz 66 1.766783 5 Li px + + Vector 80 Occ=0.000000D+00 E= 3.666158D-01 + MO Center= 2.2D-03, -2.6D-01, 3.7D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.308915 6 Li s 14 8.069961 1 Li s + 73 -7.948114 5 Li s 131 -7.978513 7 Li s + 33 3.411835 2 H s 53 3.407814 4 H s + 32 -3.095083 2 H s 52 -3.099304 4 H s + 67 -2.669597 5 Li py 98 -2.677730 6 Li s + + Vector 81 Occ=0.000000D+00 E= 3.732566D-01 + MO Center= 1.0D-02, -6.1D-01, 7.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 -1.222632 6 Li pz 99 1.203953 6 Li px + 13 1.179449 1 Li pz 11 -1.161563 1 Li px + 9 -1.143911 1 Li pz 7 1.129433 1 Li px + 97 1.068367 6 Li pz 95 -1.054573 6 Li px + 105 0.991692 6 Li pz 103 -0.974793 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.738700D-01 + MO Center= 1.3D-02, 5.4D-01, 1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.202087 6 Li s 14 7.091606 1 Li s + 73 -6.891654 5 Li s 131 -6.902192 7 Li s + 42 2.863295 3 H s 149 2.846698 8 H s + 67 -2.014889 5 Li py 125 -2.021671 7 Li py + 6 -1.656256 1 Li s 94 -1.634931 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.873564D-01 + MO Center= -1.2D-02, -2.3D-01, -1.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.426313 1 Li s 102 -12.352328 6 Li s + 10 2.205369 1 Li s 98 -2.136522 6 Li s + 15 1.977178 1 Li px 103 1.976990 6 Li px + 17 1.944502 1 Li pz 105 1.947321 6 Li pz + 12 1.759724 1 Li py 100 -1.743594 6 Li py + + Vector 84 Occ=0.000000D+00 E= 3.963574D-01 + MO Center= -8.7D-03, -3.9D-01, -1.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.276760 2 H s 53 3.278173 4 H s + 6 2.375852 1 Li s 94 2.345652 6 Li s + 102 -2.249267 6 Li s 14 -1.978469 1 Li s + 73 1.777865 5 Li s 131 1.774937 7 Li s + 24 -1.362963 1 Li dxx 29 -1.368157 1 Li dzz + + Vector 85 Occ=0.000000D+00 E= 4.011192D-01 + MO Center= -2.2D-02, -1.2D+00, -2.7D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.938014 1 Li s 98 -9.950406 6 Li s + 11 2.600298 1 Li px 99 2.579981 6 Li px + 8 2.553944 1 Li py 13 2.558214 1 Li pz + 101 2.538207 6 Li pz 96 -2.478710 6 Li py + 94 -2.256191 6 Li s 6 2.195567 1 Li s + + Vector 86 Occ=0.000000D+00 E= 4.103658D-01 + MO Center= -5.6D-03, -2.1D-01, -5.9D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.021416 2 H s 52 -6.024617 4 H s + 33 -2.358195 2 H s 53 2.355974 4 H s + 9 -2.226329 1 Li pz 7 2.191476 1 Li px + 97 -2.192604 6 Li pz 95 2.156744 6 Li px + 73 1.561731 5 Li s 131 -1.559777 7 Li s + + Vector 87 Occ=0.000000D+00 E= 4.218366D-01 + MO Center= 8.1D-03, 5.8D-01, 1.1D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.763874 5 Li px 124 -1.740067 7 Li px + 126 -1.735491 7 Li pz 68 1.711674 5 Li pz + 116 1.241179 6 Li dyz 113 -1.220496 6 Li dxy + 28 -1.213524 1 Li dyz 25 1.195424 1 Li dxy + 97 1.193765 6 Li pz 95 -1.174544 6 Li px + + Vector 88 Occ=0.000000D+00 E= 4.293416D-01 + MO Center= -1.1D-02, -4.3D-01, -1.4D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.817273 2 H s 52 -4.828732 4 H s + 73 -3.743335 5 Li s 131 3.753342 7 Li s + 33 3.383270 2 H s 53 -3.382331 4 H s + 67 -2.122599 5 Li py 125 2.116104 7 Li py + 86 1.678216 5 Li dyy 144 -1.664307 7 Li dyy + + Vector 89 Occ=0.000000D+00 E= 4.327102D-01 + MO Center= 1.4D-01, -4.7D-02, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 4.039081 8 H s 14 3.516380 1 Li s + 42 -3.295315 3 H s 102 -2.977200 6 Li s + 98 -2.599028 6 Li s 69 2.000977 5 Li s + 127 1.998120 7 Li s 150 -1.940122 8 H s + 66 -1.804696 5 Li px 126 -1.779250 7 Li pz + + Vector 90 Occ=0.000000D+00 E= 4.337903D-01 + MO Center= -1.2D-01, 4.8D-01, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.330570 5 Li s 127 11.327691 7 Li s + 10 -7.298329 1 Li s 98 -6.850220 6 Li s + 43 -5.490450 3 H s 150 -4.980250 8 H s + 42 2.494480 3 H s 130 -2.451654 7 Li pz + 70 -2.410089 5 Li px 12 -2.191263 1 Li py + + Vector 91 Occ=0.000000D+00 E= 4.501956D-01 + MO Center= -2.0D-02, -6.8D-01, -2.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.274130 1 Li pz 97 3.270919 6 Li pz + 7 3.223283 1 Li px 95 -3.220116 6 Li px + 116 2.166470 6 Li dyz 113 -2.116116 6 Li dxy + 28 -2.058956 1 Li dyz 25 2.041184 1 Li dxy + 142 1.684382 7 Li dxy 84 -1.655712 5 Li dxy + + Vector 92 Occ=0.000000D+00 E= 4.537342D-01 + MO Center= -5.9D-03, -3.3D-01, -7.3D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.339267 3 H s 149 2.221810 8 H s + 8 2.019632 1 Li py 96 2.016650 6 Li py + 68 -1.935537 5 Li pz 124 -1.909827 7 Li px + 126 1.914358 7 Li pz 66 1.887214 5 Li px + 88 -1.698618 5 Li dzz 141 -1.685121 7 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.673013D-01 + MO Center= 4.2D-03, -2.2D-01, 3.0D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.466018 5 Li s 131 -4.463824 7 Li s + 32 3.773924 2 H s 52 -3.773918 4 H s + 67 -3.496211 5 Li py 125 3.481053 7 Li py + 69 -2.995582 5 Li s 127 2.993253 7 Li s + 86 2.519388 5 Li dyy 144 -2.507793 7 Li dyy + + Vector 94 Occ=0.000000D+00 E= 4.817147D-01 + MO Center= -2.7D-02, -7.1D-01, -3.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.723373 2 H s 52 4.727590 4 H s + 10 3.785209 1 Li s 33 -3.690758 2 H s + 53 -3.689936 4 H s 98 3.668266 6 Li s + 102 -2.453468 6 Li s 14 -2.318740 1 Li s + 73 2.311780 5 Li s 131 2.312300 7 Li s + + Vector 95 Occ=0.000000D+00 E= 4.883145D-01 + MO Center= -4.7D-03, -2.7D-01, -5.8D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.319141 1 Li py 96 -4.278103 6 Li py + 14 -3.782223 1 Li s 102 3.712373 6 Li s + 43 2.851991 3 H s 150 -2.696084 8 H s + 114 2.609217 6 Li dxz 115 -2.471516 6 Li dyy + 26 -2.446016 1 Li dxz 27 2.317111 1 Li dyy + + Vector 96 Occ=0.000000D+00 E= 5.373171D-01 + MO Center= 7.9D-02, 5.1D-01, 8.1D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 4.739598 3 H s 149 -4.698785 8 H s + 150 4.326393 8 H s 94 4.158392 6 Li s + 95 -4.137342 6 Li px 97 -4.066942 6 Li pz + 43 -4.004483 3 H s 6 -3.913285 1 Li s + 7 -3.709326 1 Li px 9 -3.648416 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 5.396156D-01 + MO Center= -5.5D-02, 3.9D-01, -5.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.120167 1 Li s 73 -4.967480 5 Li s + 131 -4.966662 7 Li s 102 4.810503 6 Li s + 67 -3.849591 5 Li py 125 -3.818944 7 Li py + 96 -3.595635 6 Li py 8 -3.383119 1 Li py + 68 3.030503 5 Li pz 124 3.001987 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.983086D-01 + MO Center= -2.3D-03, -2.2D-01, -3.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.167544 1 Li s 102 -20.951084 6 Li s + 7 -5.640491 1 Li px 9 -5.562624 1 Li pz + 95 -5.499751 6 Li px 97 -5.399018 6 Li pz + 6 -4.779545 1 Li s 94 4.762080 6 Li s + 10 3.252240 1 Li s 98 -3.253980 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.343429D-01 + MO Center= 6.2D-03, 4.1D-01, 8.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.838295 5 Li s 131 -11.843556 7 Li s + 126 -4.123612 7 Li pz 66 4.040644 5 Li px + 68 -3.963859 5 Li pz 124 3.917872 7 Li px + 67 3.573480 5 Li py 125 -3.533370 7 Li py + 143 -2.815662 7 Li dxz 85 2.799556 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.711957D-01 + MO Center= -2.0D-03, -5.2D-02, -2.1D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.947895 1 Li s 102 8.960421 6 Li s + 73 -8.740774 5 Li s 131 -8.735963 7 Li s + 65 4.318052 5 Li s 123 4.318844 7 Li s + 96 -3.778460 6 Li py 8 -3.614507 1 Li py + 126 -2.899813 7 Li pz 66 -2.851114 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.075350D-01 + MO Center= 2.5D-02, 9.7D-01, 3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.795296 2 H s 52 -3.797365 4 H s + 67 -2.535137 5 Li py 125 2.522664 7 Li py + 73 -2.185446 5 Li s 131 2.184339 7 Li s + 86 1.635761 5 Li dyy 144 -1.620183 7 Li dyy + 145 -1.598149 7 Li dyz 84 1.566640 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.349467D-01 + MO Center= 4.1D-03, 1.4D-01, 5.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.975965 1 Li s 94 2.954071 6 Li s + 42 2.769775 3 H s 149 2.680171 8 H s + 32 -1.765243 2 H s 52 -1.765363 4 H s + 68 -1.745510 5 Li pz 126 1.742465 7 Li pz + 102 1.728787 6 Li s 66 1.717366 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.559610D-01 + MO Center= -2.3D-02, -2.8D-01, -2.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.998156 1 Li pz 7 0.982436 1 Li px + 97 0.982866 6 Li pz 95 -0.967792 6 Li px + 24 0.849979 1 Li dxx 29 -0.852930 1 Li dzz + 112 0.787854 6 Li dxx 117 -0.784158 6 Li dzz + 116 0.672663 6 Li dyz 113 -0.654178 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.638527D-01 + MO Center= 7.1D-03, -6.4D-01, 4.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.358539 2 H s 52 -2.358363 4 H s + 97 -0.849017 6 Li pz 95 0.835556 6 Li px + 69 0.792909 5 Li s 127 -0.792028 7 Li s + 9 -0.774348 1 Li pz 7 0.762234 1 Li px + 112 -0.715121 6 Li dxx 117 0.714363 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.733520D-01 + MO Center= -1.0D-02, -6.8D-01, -1.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.208005 6 Li s 10 2.150460 1 Li s + 102 1.443573 6 Li s 94 1.435172 6 Li s + 6 -1.423031 1 Li s 14 -1.390101 1 Li s + 43 -1.331049 3 H s 150 1.318150 8 H s + 115 -1.072356 6 Li dyy 27 1.027569 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.140817D-01 + MO Center= 1.1D-02, 6.6D-01, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.671209 3 H pz 156 0.667610 8 H pz + 47 0.659885 3 H px 154 -0.656185 8 H px + 24 -0.627388 1 Li dxx 29 0.629639 1 Li dzz + 9 0.600393 1 Li pz 112 -0.596120 6 Li dxx + 117 0.596094 6 Li dzz 7 -0.590000 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.595213D-01 + MO Center= 2.1D-02, 9.6D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.716064 6 Li s 14 2.680788 1 Li s + 73 -2.663336 5 Li s 131 -2.661470 7 Li s + 43 -1.674280 3 H s 150 -1.610258 8 H s + 33 1.377566 2 H s 53 1.363098 4 H s + 126 -1.090641 7 Li pz 8 -1.083941 1 Li py + + Vector 108 Occ=0.000000D+00 E= 9.657948D-01 + MO Center= -6.3D-03, -2.8D-01, -8.3D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.562428 2 H s 52 -4.572972 4 H s + 65 2.111315 5 Li s 123 -2.110111 7 Li s + 53 1.837986 4 H s 33 -1.824088 2 H s + 67 -1.268293 5 Li py 125 1.254285 7 Li py + 85 -1.228997 5 Li dxz 143 1.233007 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.838945D-01 + MO Center= -9.4D-03, -4.6D-01, -1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.316060 5 Li s 127 -2.315385 7 Li s + 6 2.134020 1 Li s 94 2.101557 6 Li s + 14 -1.372133 1 Li s 73 1.272398 5 Li s + 131 1.272958 7 Li s 33 1.209386 2 H s + 53 1.205520 4 H s 98 1.110004 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.010927D+00 + MO Center= 2.5D-02, 1.1D+00, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.024284 6 Li s 14 11.931209 1 Li s + 42 2.937580 3 H s 149 -2.880827 8 H s + 7 -2.068003 1 Li px 9 -2.041942 1 Li pz + 95 -2.018181 6 Li px 97 -1.978381 6 Li pz + 96 1.571386 6 Li py 15 1.429415 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.081978D+00 + MO Center= 4.1D-03, 3.4D-02, 4.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.535509 2 H s 52 4.536418 4 H s + 65 -3.854930 5 Li s 123 -3.853877 7 Li s + 69 2.283250 5 Li s 127 2.283484 7 Li s + 10 -2.200254 1 Li s 98 -2.201673 6 Li s + 149 1.739748 8 H s 42 1.719378 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.103313D+00 + MO Center= -1.4D-02, -8.4D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.659186 5 Li s 127 1.659485 7 Li s + 98 -1.311374 6 Li s 10 -1.300909 1 Li s + 108 -1.211157 6 Li dxz 20 -1.188663 1 Li dxz + 43 -0.955436 3 H s 26 0.932622 1 Li dxz + 114 0.926689 6 Li dxz 150 -0.927087 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.147201D+00 + MO Center= 8.8D-03, 4.1D-01, 1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.663995 1 Li s 102 -7.666245 6 Li s + 6 2.846317 1 Li s 94 -2.715189 6 Li s + 41 2.479671 3 H s 148 -2.479364 8 H s + 10 1.795241 1 Li s 98 -1.691178 6 Li s + 24 -1.333184 1 Li dxx 27 -1.325147 1 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.159011D+00 + MO Center= -7.7D-03, -6.7D-01, -1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.726487 1 Li dyz 19 0.711510 1 Li dxy + 110 0.704241 6 Li dyz 107 -0.696937 6 Li dxy + 28 0.512940 1 Li dyz 116 -0.508140 6 Li dyz + 25 -0.503466 1 Li dxy 113 0.501754 6 Li dxy + 136 -0.472493 7 Li dxy 81 0.466658 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.169884D+00 + MO Center= 6.8D-03, -9.6D-03, 5.5D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.185967 6 Li s 6 4.042039 1 Li s + 14 -3.640783 1 Li s 73 3.344827 5 Li s + 131 3.342314 7 Li s 102 -3.048397 6 Li s + 65 -3.006269 5 Li s 123 -3.000754 7 Li s + 98 2.768822 6 Li s 10 2.617890 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.175334D+00 + MO Center= -9.4D-03, 8.1D-02, -7.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.850765 5 Li s 123 -4.853908 7 Li s + 69 2.619921 5 Li s 127 -2.622322 7 Li s + 73 -2.277909 5 Li s 131 2.281287 7 Li s + 141 1.284683 7 Li dxx 88 -1.276211 5 Li dzz + 83 -1.260189 5 Li dxx 146 1.246746 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.181300D+00 + MO Center= -3.1D-03, 3.9D-01, -1.4D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.580209 6 Li s 14 4.309182 1 Li s + 10 2.443242 1 Li s 98 -2.324170 6 Li s + 6 1.472144 1 Li s 148 1.331627 8 H s + 41 -1.320684 3 H s 94 -1.286150 6 Li s + 27 -1.015176 1 Li dyy 115 1.015269 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.216123D+00 + MO Center= -1.3D-03, -1.4D-01, -1.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.048193 6 Li dyz 97 -1.023559 6 Li pz + 113 1.027335 6 Li dxy 95 1.007016 6 Li px + 28 0.984041 1 Li dyz 25 -0.973239 1 Li dxy + 9 0.947033 1 Li pz 7 -0.932770 1 Li px + 142 -0.893604 7 Li dxy 87 0.884794 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218473D+00 + MO Center= 5.4D-03, 1.6D-01, 6.3D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.807436 2 H s 53 -1.809727 4 H s + 32 1.425585 2 H s 52 -1.427310 4 H s + 126 -1.183570 7 Li pz 66 1.163395 5 Li px + 68 -1.120265 5 Li pz 124 1.103407 7 Li px + 143 -1.058982 7 Li dxz 85 1.053569 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.247642D+00 + MO Center= -1.9D-02, -9.2D-01, -2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.181464 6 Li s 14 7.113486 1 Li s + 6 -3.996143 1 Li s 94 4.004487 6 Li s + 10 -3.006567 1 Li s 98 2.987638 6 Li s + 7 -1.843087 1 Li px 9 -1.821443 1 Li pz + 95 -1.768779 6 Li px 97 -1.731512 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.254385D+00 + MO Center= 1.3D-02, 4.5D-01, 1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.059450 5 Li s 127 5.058971 7 Li s + 65 2.941969 5 Li s 123 2.942439 7 Li s + 43 -2.687848 3 H s 98 -2.657711 6 Li s + 150 -2.640937 8 H s 10 -2.538997 1 Li s + 32 2.438662 2 H s 52 2.439164 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290656D+00 + MO Center= -1.3D-02, -1.6D-01, -1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.322007 2 H s 53 2.321832 4 H s + 14 1.831035 1 Li s 10 -1.754255 1 Li s + 98 -1.691666 6 Li s 73 -1.636903 5 Li s + 131 -1.637722 7 Li s 102 1.447480 6 Li s + 32 -1.294549 2 H s 52 -1.294007 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.304532D+00 + MO Center= 5.0D-02, 8.0D-01, 5.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.614803 8 H pz 77 0.605289 5 Li dxx + 154 0.605435 8 H px 140 -0.602200 7 Li dzz + 82 -0.591988 5 Li dzz 135 0.590719 7 Li dxx + 49 0.530591 3 H pz 47 -0.523020 3 H px + 106 0.257900 6 Li dxx 111 -0.257230 6 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.310454D+00 + MO Center= -3.2D-02, 2.4D-01, -3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.537980 5 Li s 123 -1.538443 7 Li s + 79 -0.898201 5 Li dxz 137 0.889974 7 Li dxz + 69 -0.837676 5 Li s 127 0.836042 7 Li s + 33 -0.815979 2 H s 53 0.815339 4 H s + 32 0.685730 2 H s 52 -0.686168 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.324220D+00 + MO Center= 2.9D-03, -4.9D-01, -2.0D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.983145 1 Li s 102 -3.970358 6 Li s + 94 1.435050 6 Li s 6 -1.358283 1 Li s + 96 1.088525 6 Li py 8 -1.020993 1 Li py + 7 -0.691950 1 Li px 9 -0.686720 1 Li pz + 95 -0.669553 6 Li px 97 -0.653227 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.356867D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.230443 1 Li s 94 -6.217282 6 Li s + 115 2.313340 6 Li dyy 27 -2.269062 1 Li dyy + 98 -1.696862 6 Li s 10 1.670501 1 Li s + 114 -1.541119 6 Li dxz 26 1.490097 1 Li dxz + 29 -1.403044 1 Li dzz 24 -1.375789 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.394243D+00 + MO Center= 5.6D-05, -6.0D-01, -3.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.597365 6 Li dxx 111 -0.595465 6 Li dzz + 18 0.592346 1 Li dxx 23 -0.593752 1 Li dzz + 78 0.502254 5 Li dxy 37 -0.496610 2 H px + 139 -0.494659 7 Li dyz 136 -0.492124 7 Li dxy + 57 0.488080 4 H px 59 0.488690 4 H pz + + Vector 128 Occ=0.000000D+00 E= 1.403019D+00 + MO Center= -4.9D-03, -1.4D-01, -3.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172486 1 Li s 98 1.140269 6 Li s + 10 1.130701 1 Li s 73 -1.109077 5 Li s + 131 -1.113478 7 Li s 102 1.098663 6 Li s + 32 1.055379 2 H s 52 1.055169 4 H s + 69 -0.996555 5 Li s 127 -0.996144 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.454735D+00 + MO Center= -1.3D-02, -4.0D-01, -1.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.408233 5 Li s 131 -4.413383 7 Li s + 65 2.327311 5 Li s 123 -2.338419 7 Li s + 33 -1.483121 2 H s 53 1.483774 4 H s + 86 -1.333311 5 Li dyy 144 1.331414 7 Li dyy + 146 1.264051 7 Li dzz 83 -1.243288 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457442D+00 + MO Center= -1.3D-02, -3.2D-01, -9.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.010878 1 Li s 94 3.018643 6 Li s + 65 2.338093 5 Li s 123 2.328221 7 Li s + 69 -1.786932 5 Li s 127 -1.782919 7 Li s + 98 1.512289 6 Li s 10 1.491589 1 Li s + 102 -1.363547 6 Li s 14 -1.354200 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.480435D+00 + MO Center= -2.2D-03, -7.0D-02, -5.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.008194 5 Li s 123 -2.001191 7 Li s + 80 -1.023538 5 Li dyy 138 1.014561 7 Li dyy + 83 -0.908888 5 Li dxx 88 -0.902149 5 Li dzz + 146 0.906546 7 Li dzz 141 0.898630 7 Li dxx + 86 -0.846339 5 Li dyy 144 0.841916 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.546002D+00 + MO Center= 3.8D-02, 1.3D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.311503 3 H s 148 -6.317234 8 H s + 47 2.816258 3 H px 154 2.826651 8 H px + 49 2.770796 3 H pz 156 2.783068 8 H pz + 43 -2.175448 3 H s 150 2.131845 8 H s + 149 -1.649317 8 H s 42 1.619985 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.587177D+00 + MO Center= -5.2D-03, 1.4D-01, -4.0D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.353095 5 Li s 123 13.356278 7 Li s + 6 10.629084 1 Li s 94 10.493970 6 Li s + 86 -4.889377 5 Li dyy 144 -4.889272 7 Li dyy + 88 -4.576596 5 Li dzz 83 -4.553716 5 Li dxx + 141 -4.570744 7 Li dxx 146 -4.562870 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.649916D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.524195 5 Li s 123 -16.522539 7 Li s + 86 -6.594078 5 Li dyy 144 6.583723 7 Li dyy + 83 -6.279370 5 Li dxx 146 6.298188 7 Li dzz + 88 -6.257976 5 Li dzz 141 6.247264 7 Li dxx + 61 -3.101495 5 Li s 119 3.101138 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.692456D+00 + MO Center= -2.2D-02, -5.8D-01, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.276721 1 Li s 94 14.086708 6 Li s + 65 -8.894057 5 Li s 123 -8.896080 7 Li s + 27 -5.785393 1 Li dyy 115 -5.781776 6 Li dyy + 24 -5.574141 1 Li dxx 29 -5.578407 1 Li dzz + 112 -5.451378 6 Li dxx 117 -5.448225 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725742D+00 + MO Center= -8.4D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.508608 1 Li s 102 -14.564512 6 Li s + 94 -14.030924 6 Li s 6 13.791559 1 Li s + 112 6.573347 6 Li dxx 117 6.546031 6 Li dzz + 24 -6.499641 1 Li dxx 29 -6.477508 1 Li dzz + 115 6.056636 6 Li dyy 27 -5.911745 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.463979D+00 + MO Center= -2.6D-03, -1.7D-01, -3.9D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.553354 2 H s 52 2.547734 4 H s + 31 -1.864905 2 H s 51 -1.860986 4 H s + 14 -1.644303 1 Li s 73 1.640868 5 Li s + 102 -1.641909 6 Li s 131 1.636978 7 Li s + 33 -1.387635 2 H s 53 -1.385113 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.489228D+00 + MO Center= -1.6D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.295856 2 H s 52 -3.299647 4 H s + 31 -2.153524 2 H s 51 2.154447 4 H s + 73 1.849628 5 Li s 131 -1.847993 7 Li s + 30 1.168980 2 H s 50 -1.169381 4 H s + 33 -1.121726 2 H s 53 1.121586 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.519167D+00 + MO Center= 2.4D-02, 8.8D-01, 2.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.741705 8 H s 42 1.732116 3 H s + 69 1.678047 5 Li s 127 1.676928 7 Li s + 102 -1.607154 6 Li s 73 1.510605 5 Li s + 131 1.515743 7 Li s 14 -1.495602 1 Li s + 6 -1.251309 1 Li s 148 -1.194208 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.617343D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.073826 3 H s 148 -4.043669 8 H s + 42 -2.665911 3 H s 149 2.607871 8 H s + 14 2.578455 1 Li s 102 -2.528080 6 Li s + 43 1.829730 3 H s 150 -1.788634 8 H s + 94 1.215747 6 Li s 40 -1.137489 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.477931D+00 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.638292 6 Li s 6 1.618702 1 Li s + 14 -1.626730 1 Li s 94 -1.607126 6 Li s + 98 0.986458 6 Li s 10 -0.974317 1 Li s + 34 -0.659312 2 H px 54 -0.658474 4 H px + 36 -0.648304 2 H pz 56 -0.648200 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.498202D+00 + MO Center= -1.7D-02, -8.9D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667104 2 H px 54 -0.662798 4 H px + 56 -0.656868 4 H pz 36 0.651491 2 H pz + 37 -0.603621 2 H px 57 0.598964 4 H px + 59 0.594382 4 H pz 39 -0.588705 2 H pz + 97 0.584847 6 Li pz 9 -0.575379 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519462D+00 + MO Center= -1.9D-02, -9.1D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.461971 5 Li s 123 -1.463136 7 Li s + 73 -0.997081 5 Li s 131 0.998218 7 Li s + 35 -0.849340 2 H py 55 0.851245 4 H py + 38 0.835445 2 H py 58 -0.837548 4 H py + 67 -0.578651 5 Li py 125 0.577098 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.542247D+00 + MO Center= -1.6D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.403413 5 Li s 123 1.400339 7 Li s + 32 -0.970272 2 H s 52 -0.971421 4 H s + 35 0.900940 2 H py 55 0.904062 4 H py + 38 -0.889274 2 H py 58 -0.892774 4 H py + 10 0.762454 1 Li s 98 0.755444 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.593335D+00 + MO Center= -1.7D-02, -8.5D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.786536 2 H s 52 -1.787421 4 H s + 65 1.406660 5 Li s 123 -1.407180 7 Li s + 56 0.612373 4 H pz 34 -0.600696 2 H px + 36 0.591897 2 H pz 54 -0.584589 4 H px + 59 -0.544039 4 H pz 37 0.533609 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.643408D+00 + MO Center= -6.8D-03, -4.0D-01, -7.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.898542 2 H s 52 1.897668 4 H s + 14 1.801826 1 Li s 102 1.792993 6 Li s + 73 -1.775057 5 Li s 131 -1.775249 7 Li s + 6 -1.500885 1 Li s 94 -1.497225 6 Li s + 69 1.461401 5 Li s 127 1.461322 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.744722D+00 + MO Center= 3.0D-02, 1.3D+00, 3.6D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.439114 5 Li s 127 1.439358 7 Li s + 14 1.160111 1 Li s 43 -1.141750 3 H s + 10 -1.119656 1 Li s 98 -1.120181 6 Li s + 150 -1.103507 8 H s 73 -1.055023 5 Li s + 131 -1.054998 7 Li s 41 -1.033936 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.094611D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.483449 5 Li s 123 -1.482887 7 Li s + 153 -0.627719 8 H pz 46 -0.622440 3 H pz + 151 0.617962 8 H px 44 0.612827 3 H px + 156 0.496489 8 H pz 49 0.493496 3 H pz + 154 -0.488933 8 H px 47 -0.486035 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.149096D+00 + MO Center= 3.0D-02, 1.4D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.535174 3 H s 149 1.519054 8 H s + 32 1.251690 2 H s 52 1.251642 4 H s + 6 1.233680 1 Li s 65 -1.213544 5 Li s + 123 -1.213515 7 Li s 94 1.185681 6 Li s + 69 1.083962 5 Li s 127 1.084094 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.217695D+00 + MO Center= 3.6D-02, 1.5D+00, 4.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.827656 6 Li s 14 3.751719 1 Li s + 152 -0.919973 8 H py 45 0.914183 3 H py + 42 0.903430 3 H s 149 -0.896373 8 H s + 48 -0.841342 3 H py 155 0.825370 8 H py + 96 0.615534 6 Li py 8 -0.545412 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.219567D+00 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673061 3 H pz 153 0.667766 8 H pz + 44 0.662882 3 H px 151 -0.657525 8 H px + 49 0.625462 3 H pz 156 -0.619588 8 H pz + 47 -0.615100 3 H px 154 0.611134 8 H px + 124 0.143917 7 Li px 68 -0.142160 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.311763D+00 + MO Center= -3.7D-03, 1.7D-02, -2.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.150828 5 Li s 123 2.152662 7 Li s + 6 -1.504088 1 Li s 94 -1.510892 6 Li s + 60 -0.803305 5 Li s 118 -0.803977 7 Li s + 1 0.762697 1 Li s 89 0.754647 6 Li s + 2 -0.715227 1 Li s 90 -0.705878 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.343422D+00 + MO Center= -1.5D-02, -1.1D+00, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.435300 6 Li s 6 3.414795 1 Li s + 14 -2.717668 1 Li s 102 2.722496 6 Li s + 89 1.147117 6 Li s 1 -1.140330 1 Li s + 98 1.044083 6 Li s 90 -1.035087 6 Li s + 2 1.029658 1 Li s 10 -1.031928 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.358441D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.875666 5 Li s 123 -2.874650 7 Li s + 60 -1.107028 5 Li s 118 1.106792 7 Li s + 61 0.963743 5 Li s 119 -0.963576 7 Li s + 80 -0.692262 5 Li dyy 138 0.692301 7 Li dyy + 82 -0.676080 5 Li dzz 77 -0.672563 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.406135D+00 + MO Center= -6.9D-03, -3.3D-01, -8.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.509138 1 Li s 94 2.488946 6 Li s + 65 2.129938 5 Li s 123 2.129248 7 Li s + 1 -0.850539 1 Li s 89 -0.849306 6 Li s + 60 -0.749299 5 Li s 118 -0.749030 7 Li s + 24 -0.707269 1 Li dxx 29 -0.707003 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.692589D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.903432 3 H s 148 -1.905760 8 H s + 42 1.199325 3 H s 149 -1.202593 8 H s + 47 1.102769 3 H px 154 1.105260 8 H px + 49 1.085128 3 H pz 156 1.088150 8 H pz + 102 1.045142 6 Li s 14 -1.019443 1 Li s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.960 0.720 0.991 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.772 0.930 0.985 0.929 0.945 0.983 0.927 0.982 0.729 0.967 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 24 21 23 22 25 27 26 34 28 29 + overlap 0.742 0.727 0.956 0.988 0.898 0.807 0.939 0.811 0.975 0.945 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 30 31 32 35 39 33 37 36 38 40 + overlap 0.912 0.898 0.894 0.900 0.896 0.975 0.919 0.710 0.705 0.876 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 45 44 47 46 48 51 50 + overlap 0.934 0.987 0.982 0.897 0.938 0.892 0.989 0.887 0.845 0.985 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 49 54 52 53 57 55 56 58 59 60 + overlap 0.966 0.702 0.959 0.953 0.833 0.972 0.989 0.989 0.975 0.982 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 65 64 66 67 68 69 70 + overlap 0.996 0.995 0.992 0.993 0.993 0.997 0.991 0.858 0.991 0.859 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 72 71 73 74 75 77 76 78 80 79 + overlap 0.986 0.983 0.965 0.846 0.868 0.987 0.982 0.980 0.986 0.997 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 83 82 84 85 87 86 89 88 90 + overlap 0.992 0.974 0.989 0.989 0.931 0.994 0.996 0.939 0.994 0.979 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 95 93 94 96 97 98 99 100 + overlap 0.989 0.996 0.876 0.995 0.988 0.807 0.976 0.926 0.998 0.994 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.995 0.984 0.958 0.998 0.999 0.958 0.984 0.996 0.995 0.994 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 117 115 116 118 119 121 + overlap 0.992 0.994 0.989 0.999 0.984 0.989 0.991 0.998 0.990 0.994 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 120 122 123 124 125 126 127 128 132 129 + overlap 0.996 0.996 0.994 0.995 0.997 0.997 0.999 0.998 0.971 0.982 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 130 131 133 134 135 136 140 139 137 138 + overlap 0.985 0.982 0.999 1.000 1.000 0.994 0.986 0.749 0.755 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 147 141 142 143 144 145 146 148 149 151 + overlap 0.855 1.000 1.000 0.999 0.906 0.973 0.696 0.954 0.836 1.000 + + + alpha 151 152 153 154 155 156 + beta 150 152 153 154 155 156 + overlap 0.988 0.973 0.989 0.982 0.998 0.995 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7537 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00465013 y = -0.24140579 z = -0.00560882 + + moments of inertia (a.u.) + ------------------ + 267.101867087445 -1.232312820739 45.770332291037 + -1.232312820739 268.432948623387 -0.968927626926 + 45.770332291037 -0.968927626926 265.610765020484 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 -0.002392 -0.008876 0.025090 -0.018606 + 1 0 1 0 -0.008238 -0.009130 1.688217 -1.687324 + 1 0 0 1 -0.002532 -0.010609 0.031635 -0.023558 + + 2 2 0 0 -4.695365 -36.993813 -28.676509 60.974957 + 2 1 1 0 0.093623 -0.326742 -0.440595 0.860959 + 2 1 0 1 -2.843596 8.531625 11.432122 -22.807343 + 2 0 2 0 -4.636986 -41.445707 -34.672779 71.481500 + 2 0 1 1 0.078703 -0.299027 -0.403504 0.781234 + 2 0 0 2 -4.603238 -37.274307 -29.048743 61.719812 Line search: - step= 1.00 grad=-1.1D-06 hess= 5.0D-08 energy= -31.959013 mode=accept - new step= 1.00 predicted energy= -31.959013 + step= 1.00 grad=-1.5D-06 hess= 8.2D-08 energy= -31.958972 mode=accept + new step= 1.00 predicted energy= -31.958972 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 11 @@ -46131,14 +78961,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96617439 -1.19032054 -0.95678143 - 2 h 1.0000 -0.95374893 -0.89282120 0.92896494 - 3 h 1.0000 -0.25683895 1.66523718 -0.24432403 - 4 h 1.0000 0.91876614 -0.88307975 -0.97284260 - 5 li 3.0000 1.28670233 0.82464540 -1.27739117 - 6 li 3.0000 0.92101459 -1.25649010 0.90029830 - 7 li 3.0000 -1.26084195 0.81162812 1.31189781 - 8 h 1.0000 0.33586766 1.63139300 0.33913766 + 1 li 3.0000 -0.96192127 -1.18812944 -0.95256420 + 2 h 1.0000 -0.95055993 -0.89243965 0.92682818 + 3 h 1.0000 -0.25785948 1.65922628 -0.24535196 + 4 h 1.0000 0.91581893 -0.88264265 -0.96961794 + 5 li 3.0000 1.29503419 0.82884161 -1.28455962 + 6 li 3.0000 0.91738910 -1.25794931 0.89658753 + 7 li 3.0000 -1.26779819 0.81569422 1.31982336 + 8 h 1.0000 0.33464313 1.62759104 0.33781412 Atomic Mass ----------- @@ -46147,13 +78977,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.0593463852 + Effective nuclear repulsion energy (a.u.) 22.0459261761 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0261771321 -1.7213176466 -0.0283336234 + -0.0186058969 -1.6873244658 -0.0235580053 NWChem DFT Module @@ -46173,7 +79003,68 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -31.959013163251 + Total DFT energy = -31.958972307840 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + 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-10 @@ -46191,29 +79082,242 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000084 0.000072 -0.000063 - 2 h -1.802324 -1.687187 1.755489 -0.000063 0.000179 0.000069 - 3 h -0.485355 3.146842 -0.461705 -0.000006 0.000015 -0.000020 - 4 h 1.736216 -1.668779 -1.838406 0.000102 0.000205 -0.000074 - 5 li 2.431515 1.558354 -2.413919 0.000121 -0.000303 -0.000144 - 6 li 1.740465 -2.374422 1.701317 0.000048 0.000130 0.000058 - 7 li -2.382646 1.533755 2.479127 -0.000144 -0.000281 0.000144 - 8 h 0.634698 3.082886 0.640877 0.000026 -0.000017 0.000031 + 1 li -1.817768 -2.245239 -1.800085 0.000189 -0.000019 0.000184 + 2 h -1.796298 -1.686466 1.751451 0.000275 -0.000102 -0.000297 + 3 h -0.487284 3.135483 -0.463648 0.000039 -0.000055 0.000030 + 4 h 1.730647 -1.667953 -1.832312 -0.000294 -0.000095 0.000280 + 5 li 2.447260 1.566284 -2.427466 0.000351 0.000147 -0.000362 + 6 li 1.733614 -2.377179 1.694305 -0.000182 0.000028 -0.000181 + 7 li -2.395791 1.541439 2.494105 -0.000355 0.000152 0.000360 + 8 h 0.632384 3.075701 0.638376 -0.000023 -0.000056 -0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.77 | + | CPU | 0.00 | 0.45 | ---------------------------------------- - | WALL | 0.01 | 6.81 | + | WALL | 0.00 | 0.64 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -31.95901316 -1.0D-06 0.00030 0.00013 0.00063 0.00146 584.7 +@ 11 -31.95897231 -1.4D-06 0.00011 0.00002 0.00059 0.00114 116.3 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 2 1.90254 -0.00007 + 2 Stretch 1 4 1.90250 -0.00007 + 3 Stretch 1 5 3.04504 0.00003 + 4 Stretch 1 6 2.63743 -0.00011 + 5 Stretch 1 7 3.04510 0.00003 + 6 Stretch 2 6 1.90361 -0.00007 + 7 Stretch 2 7 1.78124 0.00008 + 8 Stretch 3 5 2.04474 0.00005 + 9 Stretch 3 7 2.04482 0.00005 + 10 Stretch 3 8 0.83195 0.00000 + 11 Stretch 4 5 1.78106 0.00008 + 12 Stretch 4 6 1.90357 -0.00007 + 13 Stretch 5 6 3.04216 0.00003 + 14 Stretch 5 8 2.04755 0.00005 + 15 Stretch 6 7 3.04207 0.00003 + 16 Stretch 7 8 2.04728 0.00005 + 17 Bend 1 2 6 87.72623 -0.00001 + 18 Bend 1 2 7 111.46431 0.00002 + 19 Bend 1 4 5 111.47084 0.00002 + 20 Bend 1 4 6 87.72867 -0.00001 + 21 Bend 1 5 3 69.55440 -0.00001 + 22 Bend 1 5 4 35.55125 -0.00004 + 23 Bend 1 5 6 51.35120 -0.00005 + 24 Bend 1 5 8 79.88376 -0.00002 + 25 Bend 1 6 2 46.12014 0.00001 + 26 Bend 1 6 4 46.11896 0.00001 + 27 Bend 1 6 5 64.38077 0.00003 + 28 Bend 1 6 7 64.38360 0.00003 + 29 Bend 1 7 2 35.55314 -0.00004 + 30 Bend 1 7 3 69.55223 -0.00001 + 31 Bend 1 7 6 51.35146 -0.00005 + 32 Bend 1 7 8 79.88605 -0.00002 + 33 Bend 2 1 4 88.73969 0.00002 + 34 Bend 2 1 5 90.01889 0.00003 + 35 Bend 2 1 6 46.15363 0.00001 + 36 Bend 2 1 7 32.98255 0.00002 + 37 Bend 2 6 4 88.67683 0.00002 + 38 Bend 2 6 5 90.08547 0.00003 + 39 Bend 2 6 7 33.07477 0.00002 + 40 Bend 2 7 3 97.97548 -0.00005 + 41 Bend 2 7 6 35.67780 -0.00004 + 42 Bend 2 7 8 97.76251 -0.00005 + 43 Bend 3 5 4 97.97106 -0.00005 + 44 Bend 3 5 6 79.62470 -0.00002 + 45 Bend 3 5 8 23.45955 -0.00001 + 46 Bend 3 7 6 79.62582 -0.00002 + 47 Bend 3 7 8 23.46070 -0.00001 + 48 Bend 3 8 5 78.08109 0.00000 + 49 Bend 3 8 7 78.10420 0.00000 + 50 Bend 4 1 5 32.97791 0.00002 + 51 Bend 4 1 6 46.15237 0.00001 + 52 Bend 4 1 7 90.00958 0.00003 + 53 Bend 4 5 6 35.67148 -0.00004 + 54 Bend 4 5 8 97.75197 -0.00005 + 55 Bend 4 6 5 33.06615 0.00002 + 56 Bend 4 6 7 90.08075 0.00003 + 57 Bend 5 1 6 64.26803 0.00002 + 58 Bend 5 1 7 73.73592 0.00003 + 59 Bend 5 3 7 126.62591 0.00002 + 60 Bend 5 3 8 78.45936 0.00001 + 61 Bend 5 4 6 111.26237 0.00002 + 62 Bend 5 6 7 73.81941 0.00003 + 63 Bend 5 8 7 126.33390 0.00002 + 64 Bend 6 1 7 64.26494 0.00002 + 65 Bend 6 2 7 111.24743 0.00002 + 66 Bend 6 5 8 68.97792 -0.00001 + 67 Bend 6 7 8 68.98252 -0.00001 + 68 Bend 7 3 8 78.43510 0.00000 + 69 Torsion 1 2 6 4 19.99710 -0.00001 + 70 Torsion 1 2 6 5 53.03605 0.00001 + 71 Torsion 1 2 6 7 112.17769 0.00002 + 72 Torsion 1 2 7 3 -36.60880 -0.00001 + 73 Torsion 1 2 7 6 -96.15065 -0.00000 + 74 Torsion 1 2 7 8 -60.29477 0.00000 + 75 Torsion 1 4 5 3 36.62193 0.00001 + 76 Torsion 1 4 5 6 96.16285 0.00000 + 77 Torsion 1 4 5 8 60.30625 -0.00000 + 78 Torsion 1 4 6 2 -19.99752 0.00001 + 79 Torsion 1 4 6 5 -112.18746 -0.00002 + 80 Torsion 1 4 6 7 -53.04531 -0.00001 + 81 Torsion 1 5 3 7 46.84148 -0.00003 + 82 Torsion 1 5 3 8 112.84094 -0.00003 + 83 Torsion 1 5 4 6 -96.16285 -0.00000 + 84 Torsion 1 5 6 2 -39.69639 0.00000 + 85 Torsion 1 5 6 4 47.74657 -0.00002 + 86 Torsion 1 5 6 7 -68.89251 -0.00001 + 87 Torsion 1 5 8 3 -61.30248 -0.00002 + 88 Torsion 1 5 8 7 4.06706 -0.00002 + 89 Torsion 1 6 2 7 -112.17769 -0.00002 + 90 Torsion 1 6 4 5 112.18746 0.00002 + 91 Torsion 1 6 5 3 72.04331 0.00000 + 92 Torsion 1 6 5 4 -47.74657 0.00002 + 93 Torsion 1 6 5 8 93.80642 0.00000 + 94 Torsion 1 6 7 2 47.75071 -0.00002 + 95 Torsion 1 6 7 3 -72.03966 -0.00000 + 96 Torsion 1 6 7 8 -93.80561 -0.00000 + 97 Torsion 1 7 2 6 96.15065 0.00000 + 98 Torsion 1 7 3 5 -46.84111 0.00003 + 99 Torsion 1 7 3 8 -112.85172 0.00003 + 100 Torsion 1 7 6 2 -47.75071 0.00002 + 101 Torsion 1 7 6 4 39.70010 -0.00000 + 102 Torsion 1 7 6 5 68.88899 0.00001 + 103 Torsion 1 7 8 3 61.29197 0.00002 + 104 Torsion 1 7 8 5 -4.06695 0.00002 + 105 Torsion 2 1 4 5 -91.97776 -0.00003 + 106 Torsion 2 1 4 6 20.00871 -0.00001 + 107 Torsion 2 1 5 3 -53.25896 0.00000 + 108 Torsion 2 1 5 4 87.65502 -0.00002 + 109 Torsion 2 1 5 6 39.72306 -0.00000 + 110 Torsion 2 1 5 8 -31.37804 -0.00000 + 111 Torsion 2 1 6 4 -151.68484 -0.00002 + 112 Torsion 2 1 6 5 -117.60899 -0.00002 + 113 Torsion 2 1 6 7 -34.08659 -0.00000 + 114 Torsion 2 1 7 3 140.92816 -0.00002 + 115 Torsion 2 1 7 6 47.94295 -0.00002 + 116 Torsion 2 1 7 8 119.04817 -0.00001 + 117 Torsion 2 6 1 4 151.68484 0.00002 + 118 Torsion 2 6 1 5 117.60899 0.00002 + 119 Torsion 2 6 1 7 34.08659 0.00000 + 120 Torsion 2 6 4 5 92.18994 0.00003 + 121 Torsion 2 6 5 3 32.34692 0.00000 + 122 Torsion 2 6 5 4 -87.44296 0.00002 + 123 Torsion 2 6 5 8 54.11003 0.00000 + 124 Torsion 2 6 7 3 -119.79037 0.00001 + 125 Torsion 2 6 7 8 -141.55633 0.00002 + 126 Torsion 2 7 1 4 -87.66967 0.00002 + 127 Torsion 2 7 1 5 -116.75463 0.00000 + 128 Torsion 2 7 1 6 -47.94295 0.00002 + 129 Torsion 2 7 3 5 -25.12124 0.00001 + 130 Torsion 2 7 3 8 -91.13184 0.00001 + 131 Torsion 2 7 6 4 87.45081 -0.00002 + 132 Torsion 2 7 6 5 116.63971 -0.00000 + 133 Torsion 2 7 8 3 92.15705 -0.00001 + 134 Torsion 2 7 8 5 26.79813 -0.00001 + 135 Torsion 3 5 1 4 -140.91398 0.00002 + 136 Torsion 3 5 1 6 -92.98202 0.00000 + 137 Torsion 3 5 1 7 -24.17417 0.00001 + 138 Torsion 3 5 4 6 -59.54092 0.00000 + 139 Torsion 3 5 6 4 119.78988 -0.00001 + 140 Torsion 3 5 6 7 3.15080 -0.00001 + 141 Torsion 3 5 8 7 65.36955 -0.00000 + 142 Torsion 3 7 1 4 53.25849 -0.00000 + 143 Torsion 3 7 1 5 24.17353 -0.00001 + 144 Torsion 3 7 1 6 92.98521 -0.00000 + 145 Torsion 3 7 2 6 59.54185 -0.00000 + 146 Torsion 3 7 6 4 -32.33956 -0.00000 + 147 Torsion 3 7 6 5 -3.15067 0.00001 + 148 Torsion 3 7 8 5 -65.35892 0.00000 + 149 Torsion 3 8 5 4 -92.17014 0.00001 + 150 Torsion 3 8 5 6 -113.63517 0.00003 + 151 Torsion 3 8 7 6 113.62445 -0.00003 + 152 Torsion 4 1 2 6 -20.00827 0.00001 + 153 Torsion 4 1 2 7 91.96030 0.00003 + 154 Torsion 4 1 5 6 -47.93196 0.00002 + 155 Torsion 4 1 5 8 -119.03306 0.00001 + 156 Torsion 4 1 6 5 34.07586 0.00000 + 157 Torsion 4 1 6 7 117.59825 0.00001 + 158 Torsion 4 1 7 6 -39.72672 0.00000 + 159 Torsion 4 1 7 8 31.37850 0.00000 + 160 Torsion 4 5 1 6 47.93196 -0.00002 + 161 Torsion 4 5 1 7 116.73980 -0.00000 + 162 Torsion 4 5 3 7 25.11595 -0.00001 + 163 Torsion 4 5 3 8 91.11542 -0.00001 + 164 Torsion 4 5 6 7 -116.63908 0.00000 + 165 Torsion 4 5 8 7 -26.80060 0.00001 + 166 Torsion 4 6 1 5 -34.07586 -0.00000 + 167 Torsion 4 6 1 7 -117.59825 -0.00001 + 168 Torsion 4 6 2 7 -92.18059 -0.00003 + 169 Torsion 4 6 5 8 141.55299 -0.00002 + 170 Torsion 4 6 7 8 -54.10551 -0.00000 + 171 Torsion 5 1 2 6 -52.96404 -0.00000 + 172 Torsion 5 1 2 7 59.00453 0.00001 + 173 Torsion 5 1 4 6 111.98648 0.00002 + 174 Torsion 5 1 6 7 83.52239 0.00001 + 175 Torsion 5 1 7 6 -68.81168 -0.00001 + 176 Torsion 5 1 7 8 2.29354 -0.00001 + 177 Torsion 5 3 7 6 5.61563 -0.00002 + 178 Torsion 5 3 7 8 66.01060 0.00000 + 179 Torsion 5 3 8 7 -131.55203 -0.00002 + 180 Torsion 5 4 1 6 -111.98648 -0.00002 + 181 Torsion 5 4 1 7 -59.01697 -0.00001 + 182 Torsion 5 4 6 7 59.14215 0.00002 + 183 Torsion 5 6 1 7 -83.52239 -0.00001 + 184 Torsion 5 6 2 7 -59.14164 -0.00002 + 185 Torsion 5 6 7 8 -24.91662 0.00001 + 186 Torsion 5 8 3 7 131.55203 0.00002 + 187 Torsion 5 8 7 6 48.26553 -0.00003 + 188 Torsion 6 1 2 7 111.96857 0.00002 + 189 Torsion 6 1 5 8 -71.10110 -0.00000 + 190 Torsion 6 1 7 8 71.10522 0.00000 + 191 Torsion 6 2 1 7 -111.96857 -0.00002 + 192 Torsion 6 2 7 8 35.85588 0.00001 + 193 Torsion 6 4 1 7 52.96951 0.00001 + 194 Torsion 6 4 5 8 -35.85661 -0.00001 + 195 Torsion 6 5 1 7 68.80785 0.00001 + 196 Torsion 6 5 3 7 -5.61548 0.00002 + 197 Torsion 6 5 3 8 60.38399 0.00002 + 198 Torsion 6 5 8 7 -48.26562 0.00002 + 199 Torsion 6 7 3 8 -60.39498 -0.00002 + 200 Torsion 7 1 5 8 -2.29325 0.00001 + 201 Torsion 7 3 5 8 -65.99946 0.00000 + 202 Torsion 7 6 5 8 24.91391 -0.00001 + + ---------------------- Optimization converged ---------------------- @@ -46221,9 +79325,221 @@ task dft frequencies numerical Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -31.95901316 -1.0D-06 0.00030 0.00013 0.00063 0.00146 584.7 +@ 11 -31.95897231 -1.4D-06 0.00011 0.00002 0.00059 0.00114 116.3 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 2 1.90254 -0.00007 + 2 Stretch 1 4 1.90250 -0.00007 + 3 Stretch 1 5 3.04504 0.00003 + 4 Stretch 1 6 2.63743 -0.00011 + 5 Stretch 1 7 3.04510 0.00003 + 6 Stretch 2 6 1.90361 -0.00007 + 7 Stretch 2 7 1.78124 0.00008 + 8 Stretch 3 5 2.04474 0.00005 + 9 Stretch 3 7 2.04482 0.00005 + 10 Stretch 3 8 0.83195 0.00000 + 11 Stretch 4 5 1.78106 0.00008 + 12 Stretch 4 6 1.90357 -0.00007 + 13 Stretch 5 6 3.04216 0.00003 + 14 Stretch 5 8 2.04755 0.00005 + 15 Stretch 6 7 3.04207 0.00003 + 16 Stretch 7 8 2.04728 0.00005 + 17 Bend 1 2 6 87.72623 -0.00001 + 18 Bend 1 2 7 111.46431 0.00002 + 19 Bend 1 4 5 111.47084 0.00002 + 20 Bend 1 4 6 87.72867 -0.00001 + 21 Bend 1 5 3 69.55440 -0.00001 + 22 Bend 1 5 4 35.55125 -0.00004 + 23 Bend 1 5 6 51.35120 -0.00005 + 24 Bend 1 5 8 79.88376 -0.00002 + 25 Bend 1 6 2 46.12014 0.00001 + 26 Bend 1 6 4 46.11896 0.00001 + 27 Bend 1 6 5 64.38077 0.00003 + 28 Bend 1 6 7 64.38360 0.00003 + 29 Bend 1 7 2 35.55314 -0.00004 + 30 Bend 1 7 3 69.55223 -0.00001 + 31 Bend 1 7 6 51.35146 -0.00005 + 32 Bend 1 7 8 79.88605 -0.00002 + 33 Bend 2 1 4 88.73969 0.00002 + 34 Bend 2 1 5 90.01889 0.00003 + 35 Bend 2 1 6 46.15363 0.00001 + 36 Bend 2 1 7 32.98255 0.00002 + 37 Bend 2 6 4 88.67683 0.00002 + 38 Bend 2 6 5 90.08547 0.00003 + 39 Bend 2 6 7 33.07477 0.00002 + 40 Bend 2 7 3 97.97548 -0.00005 + 41 Bend 2 7 6 35.67780 -0.00004 + 42 Bend 2 7 8 97.76251 -0.00005 + 43 Bend 3 5 4 97.97106 -0.00005 + 44 Bend 3 5 6 79.62470 -0.00002 + 45 Bend 3 5 8 23.45955 -0.00001 + 46 Bend 3 7 6 79.62582 -0.00002 + 47 Bend 3 7 8 23.46070 -0.00001 + 48 Bend 3 8 5 78.08109 0.00000 + 49 Bend 3 8 7 78.10420 0.00000 + 50 Bend 4 1 5 32.97791 0.00002 + 51 Bend 4 1 6 46.15237 0.00001 + 52 Bend 4 1 7 90.00958 0.00003 + 53 Bend 4 5 6 35.67148 -0.00004 + 54 Bend 4 5 8 97.75197 -0.00005 + 55 Bend 4 6 5 33.06615 0.00002 + 56 Bend 4 6 7 90.08075 0.00003 + 57 Bend 5 1 6 64.26803 0.00002 + 58 Bend 5 1 7 73.73592 0.00003 + 59 Bend 5 3 7 126.62591 0.00002 + 60 Bend 5 3 8 78.45936 0.00001 + 61 Bend 5 4 6 111.26237 0.00002 + 62 Bend 5 6 7 73.81941 0.00003 + 63 Bend 5 8 7 126.33390 0.00002 + 64 Bend 6 1 7 64.26494 0.00002 + 65 Bend 6 2 7 111.24743 0.00002 + 66 Bend 6 5 8 68.97792 -0.00001 + 67 Bend 6 7 8 68.98252 -0.00001 + 68 Bend 7 3 8 78.43510 0.00000 + 69 Torsion 1 2 6 4 19.99710 -0.00001 + 70 Torsion 1 2 6 5 53.03605 0.00001 + 71 Torsion 1 2 6 7 112.17769 0.00002 + 72 Torsion 1 2 7 3 -36.60880 -0.00001 + 73 Torsion 1 2 7 6 -96.15065 -0.00000 + 74 Torsion 1 2 7 8 -60.29477 0.00000 + 75 Torsion 1 4 5 3 36.62193 0.00001 + 76 Torsion 1 4 5 6 96.16285 0.00000 + 77 Torsion 1 4 5 8 60.30625 -0.00000 + 78 Torsion 1 4 6 2 -19.99752 0.00001 + 79 Torsion 1 4 6 5 -112.18746 -0.00002 + 80 Torsion 1 4 6 7 -53.04531 -0.00001 + 81 Torsion 1 5 3 7 46.84148 -0.00003 + 82 Torsion 1 5 3 8 112.84094 -0.00003 + 83 Torsion 1 5 4 6 -96.16285 -0.00000 + 84 Torsion 1 5 6 2 -39.69639 0.00000 + 85 Torsion 1 5 6 4 47.74657 -0.00002 + 86 Torsion 1 5 6 7 -68.89251 -0.00001 + 87 Torsion 1 5 8 3 -61.30248 -0.00002 + 88 Torsion 1 5 8 7 4.06706 -0.00002 + 89 Torsion 1 6 2 7 -112.17769 -0.00002 + 90 Torsion 1 6 4 5 112.18746 0.00002 + 91 Torsion 1 6 5 3 72.04331 0.00000 + 92 Torsion 1 6 5 4 -47.74657 0.00002 + 93 Torsion 1 6 5 8 93.80642 0.00000 + 94 Torsion 1 6 7 2 47.75071 -0.00002 + 95 Torsion 1 6 7 3 -72.03966 -0.00000 + 96 Torsion 1 6 7 8 -93.80561 -0.00000 + 97 Torsion 1 7 2 6 96.15065 0.00000 + 98 Torsion 1 7 3 5 -46.84111 0.00003 + 99 Torsion 1 7 3 8 -112.85172 0.00003 + 100 Torsion 1 7 6 2 -47.75071 0.00002 + 101 Torsion 1 7 6 4 39.70010 -0.00000 + 102 Torsion 1 7 6 5 68.88899 0.00001 + 103 Torsion 1 7 8 3 61.29197 0.00002 + 104 Torsion 1 7 8 5 -4.06695 0.00002 + 105 Torsion 2 1 4 5 -91.97776 -0.00003 + 106 Torsion 2 1 4 6 20.00871 -0.00001 + 107 Torsion 2 1 5 3 -53.25896 0.00000 + 108 Torsion 2 1 5 4 87.65502 -0.00002 + 109 Torsion 2 1 5 6 39.72306 -0.00000 + 110 Torsion 2 1 5 8 -31.37804 -0.00000 + 111 Torsion 2 1 6 4 -151.68484 -0.00002 + 112 Torsion 2 1 6 5 -117.60899 -0.00002 + 113 Torsion 2 1 6 7 -34.08659 -0.00000 + 114 Torsion 2 1 7 3 140.92816 -0.00002 + 115 Torsion 2 1 7 6 47.94295 -0.00002 + 116 Torsion 2 1 7 8 119.04817 -0.00001 + 117 Torsion 2 6 1 4 151.68484 0.00002 + 118 Torsion 2 6 1 5 117.60899 0.00002 + 119 Torsion 2 6 1 7 34.08659 0.00000 + 120 Torsion 2 6 4 5 92.18994 0.00003 + 121 Torsion 2 6 5 3 32.34692 0.00000 + 122 Torsion 2 6 5 4 -87.44296 0.00002 + 123 Torsion 2 6 5 8 54.11003 0.00000 + 124 Torsion 2 6 7 3 -119.79037 0.00001 + 125 Torsion 2 6 7 8 -141.55633 0.00002 + 126 Torsion 2 7 1 4 -87.66967 0.00002 + 127 Torsion 2 7 1 5 -116.75463 0.00000 + 128 Torsion 2 7 1 6 -47.94295 0.00002 + 129 Torsion 2 7 3 5 -25.12124 0.00001 + 130 Torsion 2 7 3 8 -91.13184 0.00001 + 131 Torsion 2 7 6 4 87.45081 -0.00002 + 132 Torsion 2 7 6 5 116.63971 -0.00000 + 133 Torsion 2 7 8 3 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6 -39.72672 0.00000 + 159 Torsion 4 1 7 8 31.37850 0.00000 + 160 Torsion 4 5 1 6 47.93196 -0.00002 + 161 Torsion 4 5 1 7 116.73980 -0.00000 + 162 Torsion 4 5 3 7 25.11595 -0.00001 + 163 Torsion 4 5 3 8 91.11542 -0.00001 + 164 Torsion 4 5 6 7 -116.63908 0.00000 + 165 Torsion 4 5 8 7 -26.80060 0.00001 + 166 Torsion 4 6 1 5 -34.07586 -0.00000 + 167 Torsion 4 6 1 7 -117.59825 -0.00001 + 168 Torsion 4 6 2 7 -92.18059 -0.00003 + 169 Torsion 4 6 5 8 141.55299 -0.00002 + 170 Torsion 4 6 7 8 -54.10551 -0.00000 + 171 Torsion 5 1 2 6 -52.96404 -0.00000 + 172 Torsion 5 1 2 7 59.00453 0.00001 + 173 Torsion 5 1 4 6 111.98648 0.00002 + 174 Torsion 5 1 6 7 83.52239 0.00001 + 175 Torsion 5 1 7 6 -68.81168 -0.00001 + 176 Torsion 5 1 7 8 2.29354 -0.00001 + 177 Torsion 5 3 7 6 5.61563 -0.00002 + 178 Torsion 5 3 7 8 66.01060 0.00000 + 179 Torsion 5 3 8 7 -131.55203 -0.00002 + 180 Torsion 5 4 1 6 -111.98648 -0.00002 + 181 Torsion 5 4 1 7 -59.01697 -0.00001 + 182 Torsion 5 4 6 7 59.14215 0.00002 + 183 Torsion 5 6 1 7 -83.52239 -0.00001 + 184 Torsion 5 6 2 7 -59.14164 -0.00002 + 185 Torsion 5 6 7 8 -24.91662 0.00001 + 186 Torsion 5 8 3 7 131.55203 0.00002 + 187 Torsion 5 8 7 6 48.26553 -0.00003 + 188 Torsion 6 1 2 7 111.96857 0.00002 + 189 Torsion 6 1 5 8 -71.10110 -0.00000 + 190 Torsion 6 1 7 8 71.10522 0.00000 + 191 Torsion 6 2 1 7 -111.96857 -0.00002 + 192 Torsion 6 2 7 8 35.85588 0.00001 + 193 Torsion 6 4 1 7 52.96951 0.00001 + 194 Torsion 6 4 5 8 -35.85661 -0.00001 + 195 Torsion 6 5 1 7 68.80785 0.00001 + 196 Torsion 6 5 3 7 -5.61548 0.00002 + 197 Torsion 6 5 3 8 60.38399 0.00002 + 198 Torsion 6 5 8 7 -48.26562 0.00002 + 199 Torsion 6 7 3 8 -60.39498 -0.00002 + 200 Torsion 7 1 5 8 -2.29325 0.00001 + 201 Torsion 7 3 5 8 -65.99946 0.00000 + 202 Torsion 7 6 5 8 24.91391 -0.00001 + Geometry "geometry" -> "geometry" @@ -46233,14 +79549,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.96617439 -1.19032054 -0.95678143 - 2 h 1.0000 -0.95374893 -0.89282120 0.92896494 - 3 h 1.0000 -0.25683895 1.66523718 -0.24432403 - 4 h 1.0000 0.91876614 -0.88307975 -0.97284260 - 5 li 3.0000 1.28670233 0.82464540 -1.27739117 - 6 li 3.0000 0.92101459 -1.25649010 0.90029830 - 7 li 3.0000 -1.26084195 0.81162812 1.31189781 - 8 h 1.0000 0.33586766 1.63139300 0.33913766 + 1 li 3.0000 -0.96192127 -1.18812944 -0.95256420 + 2 h 1.0000 -0.95055993 -0.89243965 0.92682818 + 3 h 1.0000 -0.25785948 1.65922628 -0.24535196 + 4 h 1.0000 0.91581893 -0.88264265 -0.96961794 + 5 li 3.0000 1.29503419 0.82884161 -1.28455962 + 6 li 3.0000 0.91738910 -1.25794931 0.89658753 + 7 li 3.0000 -1.26779819 0.81569422 1.31982336 + 8 h 1.0000 0.33464313 1.62759104 0.33781412 Atomic Mass ----------- @@ -46249,20 +79565,236 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 22.0593463852 + Effective nuclear repulsion energy (a.u.) 22.0459261761 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0261771321 -1.7213176466 -0.0283336234 + -0.0186058969 -1.6873244658 -0.0235580053 + + + 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 2 1.90254 0.10171 + 2 Stretch 1 4 1.90250 0.09962 + 3 Stretch 1 5 3.04504 0.21646 + 4 Stretch 1 6 2.63743 0.12906 + 5 Stretch 1 7 3.04510 0.21778 + 6 Stretch 2 6 1.90361 0.10218 + 7 Stretch 2 7 1.78124 0.07122 + 8 Stretch 3 5 2.04474 0.18481 + 9 Stretch 3 7 2.04482 0.18705 + 10 Stretch 3 8 0.83195 -0.09731 + 11 Stretch 4 5 1.78106 0.07236 + 12 Stretch 4 6 1.90357 0.09974 + 13 Stretch 5 6 3.04216 0.21443 + 14 Stretch 5 8 2.04755 0.17966 + 15 Stretch 6 7 3.04207 0.22047 + 16 Stretch 7 8 2.04728 0.18489 + 17 Bend 1 2 6 87.72623 -0.54061 + 18 Bend 1 2 7 111.46431 4.21239 + 19 Bend 1 4 5 111.47084 4.18414 + 20 Bend 1 4 6 87.72867 -0.40146 + 21 Bend 1 5 3 69.55440 9.11404 + 22 Bend 1 5 4 35.55125 -1.93634 + 23 Bend 1 5 6 51.35120 -1.29913 + 24 Bend 1 5 8 79.88376 5.91712 + 25 Bend 1 6 2 46.12014 0.26330 + 26 Bend 1 6 4 46.11896 0.19956 + 27 Bend 1 6 5 64.38077 0.68851 + 28 Bend 1 6 7 64.38360 0.62867 + 29 Bend 1 7 2 35.55314 -1.91247 + 30 Bend 1 7 3 69.55223 9.06919 + 31 Bend 1 7 6 51.35146 -1.37289 + 32 Bend 1 7 8 79.88605 5.81908 + 33 Bend 2 1 4 88.73969 -1.65276 + 34 Bend 2 1 5 90.01889 -2.99752 + 35 Bend 2 1 6 46.15363 0.27731 + 36 Bend 2 1 7 32.98255 -2.29992 + 37 Bend 2 6 4 88.67683 -1.66633 + 38 Bend 2 6 5 90.08547 -2.94592 + 39 Bend 2 6 7 33.07477 -2.36446 + 40 Bend 2 7 3 97.97548 6.64118 + 41 Bend 2 7 6 35.67780 -1.97219 + 42 Bend 2 7 8 97.76251 6.78738 + 43 Bend 3 5 4 97.97106 6.74826 + 44 Bend 3 5 6 79.62470 6.08786 + 45 Bend 3 5 8 23.45955 -5.40888 + 46 Bend 3 7 6 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Torsion 1 4 5 3 36.62193 3.61716 + 76 Torsion 1 4 5 6 96.16285 2.69163 + 77 Torsion 1 4 5 8 60.30625 -1.56796 + 78 Torsion 1 4 6 2 -19.99752 -7.24167 + 79 Torsion 1 4 6 5 -112.18746 -4.66248 + 80 Torsion 1 4 6 7 -53.04531 -4.93302 + 81 Torsion 1 5 3 7 46.84148 -14.50584 + 82 Torsion 1 5 3 8 112.84094 1.06051 + 83 Torsion 1 5 4 6 -96.16285 -2.69163 + 84 Torsion 1 5 6 2 -39.69639 -3.22874 + 85 Torsion 1 5 6 4 47.74657 -2.08638 + 86 Torsion 1 5 6 7 -68.89251 -1.33479 + 87 Torsion 1 5 8 3 -61.30248 -4.11597 + 88 Torsion 1 5 8 7 4.06706 12.19661 + 89 Torsion 1 6 2 7 -112.17769 -4.66484 + 90 Torsion 1 6 4 5 112.18746 4.66248 + 91 Torsion 1 6 5 3 72.04331 6.97795 + 92 Torsion 1 6 5 4 -47.74657 2.08638 + 93 Torsion 1 6 5 8 93.80642 1.11041 + 94 Torsion 1 6 7 2 47.75071 -1.97846 + 95 Torsion 1 6 7 3 -72.03966 -7.04959 + 96 Torsion 1 6 7 8 -93.80561 -1.15354 + 97 Torsion 1 7 2 6 96.15065 2.63543 + 98 Torsion 1 7 3 5 -46.84111 14.50856 + 99 Torsion 1 7 3 8 -112.85172 -0.99909 + 100 Torsion 1 7 6 2 -47.75071 1.97846 + 101 Torsion 1 7 6 4 39.70010 3.09792 + 102 Torsion 1 7 6 5 68.88899 1.40605 + 103 Torsion 1 7 8 3 61.29197 4.15728 + 104 Torsion 1 7 8 5 -4.06695 -12.19603 + 105 Torsion 2 1 4 5 -91.97776 2.69890 + 106 Torsion 2 1 4 6 20.00871 7.24852 + 107 Torsion 2 1 5 3 -53.25896 1.57702 + 108 Torsion 2 1 5 4 87.65502 1.25197 + 109 Torsion 2 1 5 6 39.72306 3.24204 + 110 Torsion 2 1 5 8 -31.37804 -4.34809 + 111 Torsion 2 1 6 4 -151.68484 10.39558 + 112 Torsion 2 1 6 5 -117.60899 6.58782 + 113 Torsion 2 1 6 7 -34.08659 3.97584 + 114 Torsion 2 1 7 3 140.92816 -0.58461 + 115 Torsion 2 1 7 6 47.94295 -2.07069 + 116 Torsion 2 1 7 8 119.04817 5.36968 + 117 Torsion 2 6 1 4 151.68484 -10.39558 + 118 Torsion 2 6 1 5 117.60899 -6.58782 + 119 Torsion 2 6 1 7 34.08659 -3.97584 + 120 Torsion 2 6 4 5 92.18994 -2.57919 + 121 Torsion 2 6 5 3 32.34692 3.74921 + 122 Torsion 2 6 5 4 -87.44296 -1.14236 + 123 Torsion 2 6 5 8 54.11003 -2.11833 + 124 Torsion 2 6 7 3 -119.79037 -5.07113 + 125 Torsion 2 6 7 8 -141.55633 0.82492 + 126 Torsion 2 7 1 4 -87.66967 -1.03791 + 127 Torsion 2 7 1 5 -116.75463 0.76481 + 128 Torsion 2 7 1 6 -47.94295 2.07069 + 129 Torsion 2 7 3 5 -25.12124 13.97754 + 130 Torsion 2 7 3 8 -91.13184 -1.53011 + 131 Torsion 2 7 6 4 87.45081 1.11946 + 132 Torsion 2 7 6 5 116.63971 -0.57241 + 133 Torsion 2 7 8 3 92.15705 1.16300 + 134 Torsion 2 7 8 5 26.79813 -15.19032 + 135 Torsion 3 5 1 4 -140.91398 0.32505 + 136 Torsion 3 5 1 6 -92.98202 -1.66501 + 137 Torsion 3 5 1 7 -24.17417 -0.19970 + 138 Torsion 3 5 4 6 -59.54092 0.92552 + 139 Torsion 3 5 6 4 119.78988 4.89157 + 140 Torsion 3 5 6 7 3.15080 5.64316 + 141 Torsion 3 5 8 7 65.36955 16.31258 + 142 Torsion 3 7 1 4 53.25849 -1.62252 + 143 Torsion 3 7 1 5 24.17353 0.18020 + 144 Torsion 3 7 1 6 92.98521 1.48607 + 145 Torsion 3 7 2 6 59.54185 -1.17302 + 146 Torsion 3 7 6 4 -32.33956 -3.95167 + 147 Torsion 3 7 6 5 -3.15067 -5.64354 + 148 Torsion 3 7 8 5 -65.35892 -16.35332 + 149 Torsion 3 8 5 4 -92.17014 -1.03516 + 150 Torsion 3 8 5 6 -113.63517 -0.73765 + 151 Torsion 3 8 7 6 113.62445 0.73513 + 152 Torsion 4 1 2 6 -20.00827 -7.23180 + 153 Torsion 4 1 2 7 91.96030 -2.44045 + 154 Torsion 4 1 5 6 -47.93196 1.99007 + 155 Torsion 4 1 5 8 -119.03306 -5.60006 + 156 Torsion 4 1 6 5 34.07586 -3.80776 + 157 Torsion 4 1 6 7 117.59825 -6.41974 + 158 Torsion 4 1 7 6 -39.72672 -3.10859 + 159 Torsion 4 1 7 8 31.37850 4.33177 + 160 Torsion 4 5 1 6 47.93196 -1.99007 + 161 Torsion 4 5 1 7 116.73980 -0.52475 + 162 Torsion 4 5 3 7 25.11595 -13.82902 + 163 Torsion 4 5 3 8 91.11542 1.73732 + 164 Torsion 4 5 6 7 -116.63908 0.75159 + 165 Torsion 4 5 8 7 -26.80060 15.27742 + 166 Torsion 4 6 1 5 -34.07586 3.80776 + 167 Torsion 4 6 1 7 -117.59825 6.41974 + 168 Torsion 4 6 2 7 -92.18059 2.56268 + 169 Torsion 4 6 5 8 141.55299 -0.97597 + 170 Torsion 4 6 7 8 -54.10551 1.94438 + 171 Torsion 5 1 2 6 -52.96404 -5.04058 + 172 Torsion 5 1 2 7 59.00453 -0.24923 + 173 Torsion 5 1 4 6 111.98648 4.54962 + 174 Torsion 5 1 6 7 83.52239 -2.61198 + 175 Torsion 5 1 7 6 -68.81168 -1.30587 + 176 Torsion 5 1 7 8 2.29354 6.13449 + 177 Torsion 5 3 7 6 5.61563 11.00270 + 178 Torsion 5 3 7 8 66.01060 15.50765 + 179 Torsion 5 3 8 7 -131.55203 15.61118 + 180 Torsion 5 4 1 6 -111.98648 -4.54962 + 181 Torsion 5 4 1 7 -59.01697 0.44628 + 182 Torsion 5 4 6 7 59.14215 -0.27054 + 183 Torsion 5 6 1 7 -83.52239 2.61198 + 184 Torsion 5 6 2 7 -59.14164 0.42776 + 185 Torsion 5 6 7 8 -24.91662 0.25251 + 186 Torsion 5 8 3 7 131.55203 -15.61118 + 187 Torsion 5 8 7 6 48.26553 -15.61819 + 188 Torsion 6 1 2 7 111.96857 4.79135 + 189 Torsion 6 1 5 8 -71.10110 -7.59013 + 190 Torsion 6 1 7 8 71.10522 7.44036 + 191 Torsion 6 2 1 7 -111.96857 -4.79135 + 192 Torsion 6 2 7 8 35.85588 4.07463 + 193 Torsion 6 4 1 7 52.96951 4.99590 + 194 Torsion 6 4 5 8 -35.85661 -4.25959 + 195 Torsion 6 5 1 7 68.80785 1.46532 + 196 Torsion 6 5 3 7 -5.61548 -10.99600 + 197 Torsion 6 5 3 8 60.38399 4.57034 + 198 Torsion 6 5 8 7 -48.26562 15.57494 + 199 Torsion 6 7 3 8 -60.39498 -4.50495 + 200 Torsion 7 1 5 8 -2.29325 -6.12481 + 201 Torsion 7 3 5 8 -65.99946 -15.56635 + 202 Torsion 7 6 5 8 24.91391 -0.22438 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 6 li | 1 li | 5.00496 | 2.64851 + 6 li | 1 li | 4.98402 | 2.63743 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -46270,7 +79802,7 @@ task dft frequencies numerical - Task times cpu: 571.8s wall: 583.7s + Task times cpu: 104.6s wall: 116.0s NWChem Input Module @@ -46304,14 +79836,3353 @@ task dft frequencies numerical h 6-311++G(2d,2p) 6 10 4s2p + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 15 + Alpha electrons : 8 + Beta electrons : 7 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 156 + number of shells: 68 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.522 + M08-HX gradient correction 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 70 25.0 590 + h 0.35 60 19.0 590 + Grid pruning is: on + Number of quadrature shells: 520 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. - The DFT is already converged + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters - Total DFT energy = -31.959013163251 + + Screening Tolerance Information + ------------------------------- + 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-10 + Loading old vectors from job with title : + + + + Time after variat. SCF: 116.4 + Time prior to 1st pass: 116.4 + + Grid_pts file = /dtemp/emsls49645/edo/metagga_dat.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 31664089 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.73 6725408 + Stack Space remaining (MW): 13.11 13105636 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9589723079 -5.40D+01 3.21D-08 4.22D-13 117.0 + 6.74D-09 2.07D-13 + d= 0,ls=0.0,diis 2 -31.9589723079 -4.41D-13 1.30D-08 8.80D-14 117.5 + 1.91D-09 5.34D-14 + + + Total DFT energy = -31.958972307853 + One electron energy = -82.904425055556 + Coulomb energy = 37.332136558824 + Exchange-Corr. energy = -8.432609987194 + Nuclear repulsion energy = 22.045926176073 + + Numeric. integr. density = 14.999999881604 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-2.285474D+00 + MO Center= -7.0D-02, 8.2D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.452506 7 Li s 60 0.423958 5 Li s + 119 0.292941 7 Li s 61 0.274531 5 Li s + 123 0.054501 7 Li s 65 0.050459 5 Li s + 144 -0.037506 7 Li dyy 146 -0.036483 7 Li dzz + 141 -0.036248 7 Li dxx 86 -0.034814 5 Li dyy + + Vector 2 Occ=1.000000D+00 E=-2.285423D+00 + MO Center= 9.7D-02, 8.2D-01, -6.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.452722 5 Li s 118 -0.424189 7 Li s + 61 0.292008 5 Li s 119 -0.273533 7 Li s + 65 0.063692 5 Li s 123 -0.060285 7 Li s + 86 -0.043414 5 Li dyy 144 0.040936 7 Li dyy + 83 -0.039041 5 Li dxx 88 -0.038713 5 Li dzz + + Vector 3 Occ=1.000000D+00 E=-2.269227D+00 + MO Center= -1.4D-01, -1.2D+00, -1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.464096 1 Li s 89 0.410931 6 Li s + 2 0.300207 1 Li s 90 0.266211 6 Li s + 6 0.067403 1 Li s 94 0.063043 6 Li s + 24 -0.040162 1 Li dxx 29 -0.040175 1 Li dzz + 27 -0.039681 1 Li dyy 115 -0.035395 6 Li dyy + + Vector 4 Occ=1.000000D+00 E=-2.268639D+00 + MO Center= 9.1D-02, -1.2D+00, 8.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.464901 6 Li s 1 -0.411841 1 Li s + 90 0.297395 6 Li s 2 -0.263070 1 Li s + 14 -0.206838 1 Li s 102 0.207384 6 Li s + 98 0.069389 6 Li s 10 -0.065775 1 Li s + 112 -0.047881 6 Li dxx 117 -0.047548 6 Li dzz + + Vector 5 Occ=1.000000D+00 E=-6.702202D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.229428 3 H s 148 0.229122 8 H s + 40 0.195537 3 H s 147 0.195471 8 H s + 42 0.167874 3 H s 149 0.167719 8 H s + 69 0.147256 5 Li s 127 0.147258 7 Li s + 43 -0.104045 3 H s 65 0.101827 5 Li s + + Vector 6 Occ=1.000000D+00 E=-4.692366D-01 + MO Center= -1.5D-02, -7.8D-01, -1.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.228171 2 H s 52 0.228245 4 H s + 6 0.203116 1 Li s 94 0.201845 6 Li s + 31 0.180822 2 H s 51 0.180879 4 H s + 30 0.144488 2 H s 50 0.144536 4 H s + 65 0.121741 5 Li s 123 0.121698 7 Li s + + Vector 7 Occ=1.000000D+00 E=-4.197533D-01 + MO Center= -1.7D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.240608 2 H s 52 -0.240535 4 H s + 31 0.204393 2 H s 51 -0.204339 4 H s + 65 -0.162520 5 Li s 123 0.162549 7 Li s + 30 0.159829 2 H s 50 -0.159791 4 H s + 63 0.061370 5 Li py 121 -0.061269 7 Li py + + Vector 8 Occ=1.000000D+00 E=-2.785470D-01 + MO Center= 1.7D-02, 8.5D-01, 2.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.438278 3 H s 149 -0.439050 8 H s + 150 -0.440429 8 H s 43 0.436068 3 H s + 98 -0.282725 6 Li s 10 0.277697 1 Li s + 94 -0.253635 6 Li s 6 0.251718 1 Li s + 41 0.119912 3 H s 148 -0.120138 8 H s + + Vector 9 Occ=0.000000D+00 E=-1.503513D-01 + MO Center= 1.2D-02, 4.6D-01, 1.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.475695 6 Li s 98 0.463492 6 Li s + 10 0.442430 1 Li s 14 0.440152 1 Li s + 73 -0.425466 5 Li s 131 -0.425584 7 Li s + 33 -0.417456 2 H s 53 -0.417555 4 H s + 69 0.356259 5 Li s 127 0.356088 7 Li s + + Vector 10 Occ=0.000000D+00 E=-1.332518D-01 + MO Center= 2.5D-02, 1.6D+00, 3.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.076630 5 Li s 127 -1.076858 7 Li s + 65 0.420729 5 Li s 123 -0.420862 7 Li s + 73 0.310230 5 Li s 131 -0.310184 7 Li s + 33 0.305595 2 H s 53 -0.305408 4 H s + 67 0.156396 5 Li py 125 -0.156558 7 Li py + + Vector 11 Occ=0.000000D+00 E=-1.269075D-01 + MO Center= -3.5D-02, -2.2D+00, -4.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.477738 5 Li s 127 0.477188 7 Li s + 10 -0.285398 1 Li s 98 -0.283212 6 Li s + 65 0.272961 5 Li s 123 0.272767 7 Li s + 33 -0.264843 2 H s 53 -0.265058 4 H s + 43 -0.204967 3 H s 8 0.190739 1 Li py + + Vector 12 Occ=0.000000D+00 E=-1.201474D-01 + MO Center= -7.3D-02, -1.0D+00, -7.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.162434 3 H s 150 -1.165807 8 H s + 10 -0.855338 1 Li s 98 0.810015 6 Li s + 149 -0.433555 8 H s 42 0.431049 3 H s + 6 -0.357646 1 Li s 94 0.345460 6 Li s + 14 -0.279571 1 Li s 102 0.255115 6 Li s + + Vector 13 Occ=0.000000D+00 E=-1.183243D-01 + MO Center= 5.1D-03, 1.9D-01, 7.0D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 -0.241791 7 Li px 66 0.240095 5 Li px + 68 0.237999 5 Li pz 126 -0.236191 7 Li pz + 128 -0.179578 7 Li px 70 0.178679 5 Li px + 72 0.176755 5 Li pz 130 -0.175753 7 Li pz + 9 0.147661 1 Li pz 97 -0.148128 6 Li pz + + Vector 14 Occ=0.000000D+00 E=-1.112725D-01 + MO Center= 5.7D-02, 7.1D-01, 6.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.882536 6 Li s 10 0.859424 1 Li s + 73 -0.713260 5 Li s 131 -0.713279 7 Li s + 14 0.678238 1 Li s 102 0.668265 6 Li s + 69 -0.497709 5 Li s 127 -0.497948 7 Li s + 33 -0.481221 2 H s 53 -0.481379 4 H s + + Vector 15 Occ=0.000000D+00 E=-7.519505D-02 + MO Center= 3.7D-02, 1.6D+00, 4.2D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.555860 2 H s 53 -0.555750 4 H s + 98 0.522030 6 Li s 10 0.505375 1 Li s + 73 0.447238 5 Li s 131 0.448102 7 Li s + 14 -0.393058 1 Li s 102 -0.328955 6 Li s + 65 -0.278316 5 Li s 123 -0.278549 7 Li s + + Vector 16 Occ=0.000000D+00 E=-6.983509D-02 + MO Center= -1.4D-02, -7.1D-01, -1.5D-02, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.986501 5 Li s 131 -0.986047 7 Li s + 33 0.336284 2 H s 53 -0.336834 4 H s + 69 -0.306234 5 Li s 75 -0.305072 5 Li py + 127 0.306184 7 Li s 133 0.304643 7 Li py + 65 -0.298627 5 Li s 123 0.298438 7 Li s + + Vector 17 Occ=0.000000D+00 E=-6.003478D-02 + MO Center= 2.5D-02, 1.7D+00, 3.3D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.592950 1 Li s 98 -1.598516 6 Li s + 14 0.566518 1 Li s 102 -0.566245 6 Li s + 150 0.534767 8 H s 43 -0.518292 3 H s + 99 0.350217 6 Li px 11 0.343672 1 Li px + 101 0.344672 6 Li pz 13 0.337882 1 Li pz + + Vector 18 Occ=0.000000D+00 E=-5.049554D-02 + MO Center= 2.2D-03, -4.4D-01, -9.5D-04, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.966357 5 Li s 131 1.967414 7 Li s + 102 -1.139882 6 Li s 14 -1.042987 1 Li s + 104 -0.515355 6 Li py 15 -0.466784 1 Li px + 16 -0.465434 1 Li py 17 -0.461877 1 Li pz + 103 0.460907 6 Li px 105 0.450980 6 Li pz + + Vector 19 Occ=0.000000D+00 E=-4.460640D-02 + MO Center= -1.3D-03, 1.2D-01, -1.2D-02, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -0.865768 5 Li pz 134 -0.860908 7 Li pz + 74 0.852174 5 Li px 132 0.850915 7 Li px + 17 0.667937 1 Li pz 15 -0.651450 1 Li px + 69 -0.653636 5 Li s 105 0.653495 6 Li pz + 127 0.651583 7 Li s 103 -0.640295 6 Li px + + Vector 20 Occ=0.000000D+00 E=-4.427314D-02 + MO Center= -1.9D-01, -3.8D+00, -2.0D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.895279 1 Li s 73 -7.483125 5 Li s + 131 -7.492789 7 Li s 102 7.075600 6 Li s + 16 2.128614 1 Li py 104 1.961814 6 Li py + 134 1.060628 7 Li pz 75 1.050007 5 Li py + 74 1.036354 5 Li px 133 1.041299 7 Li py + + Vector 21 Occ=0.000000D+00 E=-4.331204D-02 + MO Center= 2.4D-02, -3.3D+00, 5.7D-03, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -9.841224 6 Li s 14 9.267087 1 Li s + 43 -2.346570 3 H s 104 -2.331467 6 Li py + 150 2.340086 8 H s 16 2.067736 1 Li py + 10 1.454340 1 Li s 98 -1.452755 6 Li s + 15 1.212653 1 Li px 17 1.206534 1 Li pz + + Vector 22 Occ=0.000000D+00 E=-4.228836D-02 + MO Center= 2.9D-02, 1.7D+00, 3.5D-02, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.303899 5 Li s 131 -11.296400 7 Li s + 75 -2.458836 5 Li py 133 2.443389 7 Li py + 17 1.472848 1 Li pz 105 1.465625 6 Li pz + 15 -1.454747 1 Li px 134 1.459766 7 Li pz + 103 -1.445690 6 Li px 74 -1.429037 5 Li px + + Vector 23 Occ=0.000000D+00 E=-3.982051D-02 + MO Center= 2.6D-02, 2.0D+00, 3.8D-02, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.431944 1 Li s 73 -6.431588 5 Li s + 131 -6.436186 7 Li s 102 6.374789 6 Li s + 75 1.875394 5 Li py 133 1.864554 7 Li py + 134 1.232249 7 Li pz 74 1.204192 5 Li px + 76 -1.156847 5 Li pz 132 -1.148046 7 Li px + + Vector 24 Occ=0.000000D+00 E=-3.877942D-02 + MO Center= 3.6D-03, 2.7D-01, 5.3D-03, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -0.883393 7 Li px 74 0.874354 5 Li px + 76 0.869662 5 Li pz 134 -0.860568 7 Li pz + 105 -0.544896 6 Li pz 17 0.535326 1 Li pz + 103 0.535907 6 Li px 15 -0.528137 1 Li px + 66 -0.109257 5 Li px 124 0.108823 7 Li px + + Vector 25 Occ=0.000000D+00 E=-3.778872D-02 + MO Center= 5.4D-04, -6.9D-01, -2.5D-03, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.581895 6 Li pz 17 -2.552941 1 Li pz + 103 -2.540257 6 Li px 15 2.512593 1 Li px + 74 1.777147 5 Li px 132 -1.784338 7 Li px + 76 1.757093 5 Li pz 134 -1.749061 7 Li pz + 101 0.780590 6 Li pz 13 -0.774050 1 Li pz + + Vector 26 Occ=0.000000D+00 E=-3.513713D-02 + MO Center= 1.3D-02, -3.1D-01, 1.1D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.920200 1 Li s 102 -17.956495 6 Li s + 103 4.235248 6 Li px 15 4.162186 1 Li px + 105 4.176494 6 Li pz 17 4.085933 1 Li pz + 16 -1.973860 1 Li py 104 1.662820 6 Li py + 74 -1.246611 5 Li px 132 -1.245434 7 Li px + + Vector 27 Occ=0.000000D+00 E=-3.285467D-02 + MO Center= 2.1D-02, 1.6D+00, 2.2D-02, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.725795 1 Li s 73 -8.337396 5 Li s + 131 -8.354745 7 Li s 102 7.923607 6 Li s + 75 2.294938 5 Li py 133 2.291259 7 Li py + 10 -1.019668 1 Li s 33 0.997215 2 H s + 53 0.996345 4 H s 16 0.911613 1 Li py + + Vector 28 Occ=0.000000D+00 E=-3.191695D-02 + MO Center= -2.1D-02, -1.4D+00, -3.0D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 11.321829 6 Li s 14 -9.569237 1 Li s + 150 5.057171 8 H s 43 -5.005731 3 H s + 104 3.406379 6 Li py 16 -3.078628 1 Li py + 10 2.396336 1 Li s 98 -2.278826 6 Li s + 132 -0.971319 7 Li px 11 0.948807 1 Li px + + Vector 29 Occ=0.000000D+00 E=-3.169501D-02 + MO Center= -1.0D-02, -2.4D-01, -2.4D-03, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 20.365995 5 Li s 131 -20.327499 7 Li s + 76 3.988379 5 Li pz 134 3.968312 7 Li pz + 74 -3.904656 5 Li px 132 -3.913228 7 Li px + 33 0.923914 2 H s 53 -0.923996 4 H s + 17 0.656316 1 Li pz 105 0.655954 6 Li pz + + Vector 30 Occ=0.000000D+00 E=-3.141194D-02 + MO Center= 3.3D-02, 3.8D-01, 3.4D-02, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -15.333321 5 Li s 131 -15.364522 7 Li s + 14 15.082208 1 Li s 102 14.734615 6 Li s + 75 2.953388 5 Li py 133 2.932319 7 Li py + 98 2.323647 6 Li s 10 2.217286 1 Li s + 134 2.131439 7 Li pz 16 2.093986 1 Li py + + Vector 31 Occ=0.000000D+00 E=-2.710049D-02 + MO Center= 4.1D-02, 2.3D+00, 5.2D-02, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 75.738425 1 Li s 102 -75.677372 6 Li s + 15 8.919509 1 Li px 17 8.802128 1 Li pz + 103 8.726972 6 Li px 105 8.559150 6 Li pz + 104 -5.648185 6 Li py 16 5.015576 1 Li py + 74 3.235187 5 Li px 132 3.237675 7 Li px + + Vector 32 Occ=0.000000D+00 E=-2.373749D-02 + MO Center= -4.4D-02, -2.4D+00, -5.5D-02, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 38.481267 6 Li s 14 37.429524 1 Li s + 73 -37.470241 5 Li s 131 -37.461710 7 Li s + 104 7.187318 6 Li py 16 6.920156 1 Li py + 75 5.747774 5 Li py 133 5.711206 7 Li py + 134 3.526502 7 Li pz 15 3.497958 1 Li px + + Vector 33 Occ=0.000000D+00 E=-2.190229D-02 + MO Center= -5.1D-02, -1.9D+00, -6.0D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.107339 5 Li s 131 -28.132259 7 Li s + 75 -6.344434 5 Li py 133 6.333061 7 Li py + 17 4.444208 1 Li pz 15 -4.368855 1 Li px + 105 4.374971 6 Li pz 103 -4.304815 6 Li px + 69 2.818214 5 Li s 127 -2.818618 7 Li s + + Vector 34 Occ=0.000000D+00 E=-1.687041D-02 + MO Center= 1.1D-03, -3.8D-01, -6.1D-04, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 5.127998 6 Li pz 17 -5.024229 1 Li pz + 103 -5.047023 6 Li px 15 4.943611 1 Li px + 132 -3.735597 7 Li px 74 3.663958 5 Li px + 76 3.676527 5 Li pz 134 -3.604107 7 Li pz + 101 -0.998416 6 Li pz 13 0.991494 1 Li pz + + Vector 35 Occ=0.000000D+00 E=-1.452547D-02 + MO Center= -1.3D-02, -1.0D+00, -1.8D-02, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.146291 1 Li s 102 -21.917711 6 Li s + 103 5.752880 6 Li px 105 5.688156 6 Li pz + 15 5.582020 1 Li px 17 5.468157 1 Li pz + 16 -5.329868 1 Li py 104 4.941409 6 Li py + 132 -2.316303 7 Li px 74 -2.285496 5 Li px + + Vector 36 Occ=0.000000D+00 E=-1.345921D-02 + MO Center= 2.2D-02, 1.1D+00, 2.6D-02, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 45.562500 5 Li s 131 -45.572172 7 Li s + 134 7.508240 7 Li pz 74 -7.365958 5 Li px + 76 7.286175 5 Li pz 132 -7.190004 7 Li px + 75 -4.767220 5 Li py 133 4.693470 7 Li py + 17 2.297888 1 Li pz 105 2.283466 6 Li pz + + Vector 37 Occ=0.000000D+00 E=-1.161422D-02 + MO Center= 2.6D-02, 1.4D+00, 3.1D-02, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.061500 5 Li s 131 -14.974783 7 Li s + 69 -7.432884 5 Li s 127 7.433136 7 Li s + 33 -3.876474 2 H s 53 3.869891 4 H s + 75 -3.822670 5 Li py 133 3.795106 7 Li py + 71 2.608721 5 Li py 129 -2.592647 7 Li py + + Vector 38 Occ=0.000000D+00 E=-1.052363D-02 + MO Center= -5.2D-02, -1.9D+00, -6.3D-02, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 29.594582 1 Li s 73 -28.951870 5 Li s + 131 -28.950224 7 Li s 102 28.317878 6 Li s + 104 5.668804 6 Li py 16 5.477089 1 Li py + 33 4.162714 2 H s 53 4.170524 4 H s + 75 4.173054 5 Li py 133 4.146810 7 Li py + + Vector 39 Occ=0.000000D+00 E=-8.665614D-03 + MO Center= 5.4D-02, 2.7D+00, 7.2D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.099725 1 Li s 73 -20.277968 5 Li s + 131 -20.307082 7 Li s 102 19.710868 6 Li s + 69 5.188081 5 Li s 127 5.195539 7 Li s + 98 -4.059035 6 Li s 10 -3.927006 1 Li s + 75 3.854621 5 Li py 133 3.828859 7 Li py + + Vector 40 Occ=0.000000D+00 E= 3.249590D-04 + MO Center= 5.7D-03, -7.2D-01, 2.1D-03, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 103.060449 1 Li s 102 -103.301652 6 Li s + 15 12.852696 1 Li px 17 12.685758 1 Li pz + 103 12.584873 6 Li px 105 12.343589 6 Li pz + 10 10.155061 1 Li s 98 -9.820356 6 Li s + 104 -8.320132 6 Li py 16 7.289947 1 Li py + + Vector 41 Occ=0.000000D+00 E= 3.011340D-03 + MO Center= -5.1D-02, -1.8D+00, -5.9D-02, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 15.625232 6 Li s 73 -13.520676 5 Li s + 131 -13.524130 7 Li s 14 11.647354 1 Li s + 98 6.837231 6 Li s 69 -6.531661 5 Li s + 127 -6.530546 7 Li s 10 6.376483 1 Li s + 100 3.501784 6 Li py 12 3.389954 1 Li py + + Vector 42 Occ=0.000000D+00 E= 1.130741D-02 + MO Center= 2.9D-03, 1.1D-01, 3.5D-03, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 -0.921855 7 Li px 70 0.903369 5 Li px + 72 0.906914 5 Li pz 130 -0.888024 7 Li pz + 132 0.711535 7 Li px 74 -0.699829 5 Li px + 76 -0.700005 5 Li pz 134 0.688894 7 Li pz + 13 0.660818 1 Li pz 101 -0.660825 6 Li pz + + Vector 43 Occ=0.000000D+00 E= 2.293395D-02 + MO Center= 2.2D-02, 1.3D+00, 2.8D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 21.852782 5 Li s 131 -21.850247 7 Li s + 69 -4.311702 5 Li s 127 4.312350 7 Li s + 76 3.899198 5 Li pz 134 3.914016 7 Li pz + 74 -3.855163 5 Li px 132 -3.843452 7 Li px + 33 -3.221654 2 H s 53 3.222091 4 H s + + Vector 44 Occ=0.000000D+00 E= 2.401751D-02 + MO Center= -1.6D-02, -9.1D-01, -2.0D-02, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 55.553557 1 Li s 102 -55.452638 6 Li s + 10 15.369125 1 Li s 98 -15.365156 6 Li s + 15 5.891073 1 Li px 17 5.819526 1 Li pz + 103 5.741172 6 Li px 105 5.629510 6 Li pz + 11 5.043754 1 Li px 13 4.975054 1 Li pz + + Vector 45 Occ=0.000000D+00 E= 2.643499D-02 + MO Center= 7.8D-03, 3.2D-01, 8.8D-03, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 24.202401 6 Li s 14 23.877671 1 Li s + 73 -23.687478 5 Li s 131 -23.689933 7 Li s + 69 -9.658568 5 Li s 127 -9.656539 7 Li s + 98 5.802712 6 Li s 10 5.741249 1 Li s + 104 4.242790 6 Li py 16 4.091889 1 Li py + + Vector 46 Occ=0.000000D+00 E= 3.811773D-02 + MO Center= 8.2D-03, 3.7D-01, 6.8D-03, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.729594 5 Li s 127 4.730753 7 Li s + 102 -3.735746 6 Li s 14 -3.556471 1 Li s + 131 2.809068 7 Li s 73 2.774546 5 Li s + 43 2.688424 3 H s 150 2.610067 8 H s + 98 -2.576317 6 Li s 71 -2.463271 5 Li py + + Vector 47 Occ=0.000000D+00 E= 3.960382D-02 + MO Center= 5.5D-03, 3.5D-01, 1.1D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.668842 5 Li s 131 -27.675418 7 Li s + 33 -5.149877 2 H s 53 5.150485 4 H s + 75 -4.029902 5 Li py 133 4.000778 7 Li py + 69 3.684159 5 Li s 127 -3.682644 7 Li s + 134 3.147139 7 Li pz 74 -3.079029 5 Li px + + Vector 48 Occ=0.000000D+00 E= 4.106386D-02 + MO Center= 2.0D-02, 5.9D-01, 2.4D-02, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -8.526931 5 Li s 102 8.497775 6 Li s + 127 -8.526888 7 Li s 14 7.957957 1 Li s + 73 -7.023199 5 Li s 131 -7.013466 7 Li s + 43 3.907541 3 H s 150 3.905751 8 H s + 104 1.956637 6 Li py 33 1.830022 2 H s + + Vector 49 Occ=0.000000D+00 E= 4.997357D-02 + MO Center= -1.7D-02, -1.3D-01, -1.7D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 16.573884 1 Li s 14 -16.522026 1 Li s + 98 -16.539925 6 Li s 102 15.965571 6 Li s + 43 -4.613402 3 H s 150 4.556653 8 H s + 100 -4.185665 6 Li py 12 3.943038 1 Li py + 16 -3.189575 1 Li py 104 3.166892 6 Li py + + Vector 50 Occ=0.000000D+00 E= 6.010793D-02 + MO Center= -8.2D-02, -4.7D-01, -8.5D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.532470 1 Li pz 15 -2.495980 1 Li px + 105 -2.418048 6 Li pz 13 -2.376807 1 Li pz + 103 2.376256 6 Li px 11 2.341169 1 Li px + 101 2.220795 6 Li pz 99 -2.182717 6 Li px + 74 -1.822080 5 Li px 134 1.793300 7 Li pz + + Vector 51 Occ=0.000000D+00 E= 6.207204D-02 + MO Center= 4.0D-02, -1.8D+00, 3.1D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 12.725574 5 Li s 131 -12.721653 7 Li s + 69 -7.873568 5 Li s 127 7.871985 7 Li s + 33 4.314703 2 H s 53 -4.316033 4 H s + 101 -2.477401 6 Li pz 99 2.445454 6 Li px + 75 -2.382103 5 Li py 133 2.372535 7 Li py + + Vector 52 Occ=0.000000D+00 E= 6.246812D-02 + MO Center= -8.4D-03, -1.3D+00, -1.3D-02, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -32.849174 6 Li s 14 32.141932 1 Li s + 98 15.401590 6 Li s 10 -15.100988 1 Li s + 150 5.192946 8 H s 43 -5.099060 3 H s + 103 4.314419 6 Li px 15 4.272810 1 Li px + 105 4.244277 6 Li pz 17 4.215421 1 Li pz + + Vector 53 Occ=0.000000D+00 E= 6.868520D-02 + MO Center= -2.3D-02, -1.1D+00, -2.8D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 10.937976 6 Li s 73 -10.532010 5 Li s + 131 -10.522152 7 Li s 14 10.432516 1 Li s + 69 8.367910 5 Li s 127 8.367083 7 Li s + 33 -7.565349 2 H s 53 -7.567323 4 H s + 98 -4.348063 6 Li s 10 -4.244864 1 Li s + + Vector 54 Occ=0.000000D+00 E= 7.025844D-02 + MO Center= -1.0D-02, -5.1D-01, -1.1D-02, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.707300 1 Li s 73 -21.111910 5 Li s + 131 -21.128389 7 Li s 102 19.671166 6 Li s + 10 -17.407253 1 Li s 69 17.155845 5 Li s + 127 17.158616 7 Li s 98 -16.985454 6 Li s + 43 -6.542527 3 H s 150 -6.565356 8 H s + + Vector 55 Occ=0.000000D+00 E= 7.238905D-02 + MO Center= -3.3D-03, 3.4D-01, -1.4D-03, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -28.569580 6 Li s 14 27.251472 1 Li s + 43 7.197280 3 H s 150 -6.620865 8 H s + 103 4.492877 6 Li px 105 4.422561 6 Li pz + 15 4.386205 1 Li px 17 4.316104 1 Li pz + 98 3.759973 6 Li s 10 -2.261636 1 Li s + + Vector 56 Occ=0.000000D+00 E= 7.357627D-02 + MO Center= -8.6D-03, -4.5D-01, -1.2D-02, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.150058 5 Li s 131 -16.136925 7 Li s + 134 2.848432 7 Li pz 76 2.813393 5 Li pz + 74 -2.799254 5 Li px 132 -2.769630 7 Li px + 53 -1.710500 4 H s 33 1.701038 2 H s + 9 -1.440349 1 Li pz 97 -1.441962 6 Li pz + + Vector 57 Occ=0.000000D+00 E= 8.516747D-02 + MO Center= 1.0D-02, 8.5D-01, 1.5D-02, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.104265 5 Li s 131 -15.099342 7 Li s + 69 -7.495778 5 Li s 127 7.504094 7 Li s + 33 -5.710486 2 H s 53 5.709419 4 H s + 71 2.723211 5 Li py 129 -2.709902 7 Li py + 75 -2.406164 5 Li py 133 2.383674 7 Li py + + Vector 58 Occ=0.000000D+00 E= 9.979639D-02 + MO Center= 5.4D-03, -3.4D-01, 3.0D-03, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 11.427988 1 Li s 102 11.071246 6 Li s + 73 -10.863711 5 Li s 131 -10.865538 7 Li s + 69 -10.133281 5 Li s 127 -10.128930 7 Li s + 33 5.454661 2 H s 53 5.456483 4 H s + 43 4.329249 3 H s 150 4.216482 8 H s + + Vector 59 Occ=0.000000D+00 E= 1.105513D-01 + MO Center= -1.5D-02, -4.9D-01, -1.7D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 47.518041 1 Li s 102 -47.723131 6 Li s + 10 11.778500 1 Li s 98 -11.734348 6 Li s + 15 5.415698 1 Li px 17 5.349393 1 Li pz + 103 5.298463 6 Li px 105 5.192850 6 Li pz + 104 -4.302310 6 Li py 11 4.015546 1 Li px + + Vector 60 Occ=0.000000D+00 E= 1.236220D-01 + MO Center= -2.5D-04, -7.1D-02, -2.8D-04, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.120772 6 Li s 69 4.024606 5 Li s + 127 4.026074 7 Li s 73 3.806229 5 Li s + 131 3.806984 7 Li s 14 -3.705091 1 Li s + 98 -3.704264 6 Li s 10 -3.605157 1 Li s + 96 2.214711 6 Li py 65 -2.199098 5 Li s + + Vector 61 Occ=0.000000D+00 E= 1.639086D-01 + MO Center= -5.8D-03, -5.1D-01, -8.1D-03, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.633209 6 Li s 14 8.245868 1 Li s + 73 -8.174626 5 Li s 131 -8.178429 7 Li s + 69 -5.430686 5 Li s 127 -5.429686 7 Li s + 98 4.322570 6 Li s 10 4.184369 1 Li s + 100 2.424587 6 Li py 12 2.319741 1 Li py + + Vector 62 Occ=0.000000D+00 E= 1.705894D-01 + MO Center= 7.6D-03, 4.2D-01, 9.5D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.802682 5 Li dxy 145 -0.794127 7 Li dyz + 142 -0.773371 7 Li dxy 87 0.755970 5 Li dyz + 88 0.437408 5 Li dzz 141 -0.433954 7 Li dxx + 83 -0.401864 5 Li dxx 146 0.398271 7 Li dzz + 116 0.292373 6 Li dyz 113 -0.286903 6 Li dxy + + Vector 63 Occ=0.000000D+00 E= 1.854957D-01 + MO Center= -2.1D-02, -7.2D-01, -2.4D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.031554 1 Li s 102 -4.050858 6 Li s + 98 2.669507 6 Li s 10 -2.538174 1 Li s + 42 2.255146 3 H s 149 -2.239828 8 H s + 150 -1.738911 8 H s 43 1.717681 3 H s + 27 -0.823971 1 Li dyy 115 0.811182 6 Li dyy + + Vector 64 Occ=0.000000D+00 E= 1.953453D-01 + MO Center= -1.1D-02, -3.0D-01, -1.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.624960 6 Li pz 95 -0.615281 6 Li px + 9 -0.604026 1 Li pz 7 0.594856 1 Li px + 28 0.577229 1 Li dyz 25 -0.564445 1 Li dxy + 116 -0.539843 6 Li dyz 113 0.534946 6 Li dxy + 141 -0.531593 7 Li dxx 83 -0.527854 5 Li dxx + + Vector 65 Occ=0.000000D+00 E= 1.959456D-01 + MO Center= 9.4D-03, 3.3D-01, 1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -3.511180 5 Li s 131 3.512264 7 Li s + 33 3.487848 2 H s 53 -3.489511 4 H s + 69 1.091519 5 Li s 127 -1.090388 7 Li s + 32 0.946643 2 H s 52 -0.946520 4 H s + 65 0.912351 5 Li s 123 -0.911826 7 Li s + + Vector 66 Occ=0.000000D+00 E= 2.238586D-01 + MO Center= -8.6D-03, -5.2D-01, -1.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.244151 5 Li s 131 -7.248233 7 Li s + 33 -5.416636 2 H s 53 5.426701 4 H s + 52 1.985673 4 H s 127 1.991050 7 Li s + 32 -1.973369 2 H s 69 -1.982975 5 Li s + 65 -1.705241 5 Li s 123 1.703535 7 Li s + + Vector 67 Occ=0.000000D+00 E= 2.285018D-01 + MO Center= 9.3D-03, -4.1D-01, 7.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.840547 6 Li s 10 6.800657 1 Li s + 32 -5.727899 2 H s 52 -5.724602 4 H s + 69 -5.189404 5 Li s 127 -5.183711 7 Li s + 33 -3.395747 2 H s 53 -3.388411 4 H s + 6 2.303905 1 Li s 125 -2.283009 7 Li py + + Vector 68 Occ=0.000000D+00 E= 2.501267D-01 + MO Center= -4.4D-02, -2.5D-01, -4.5D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.414488 1 Li s 73 -7.338835 5 Li s + 131 -7.339198 7 Li s 102 6.507345 6 Li s + 69 -2.477597 5 Li s 127 -2.475491 7 Li s + 65 2.189022 5 Li s 123 2.189549 7 Li s + 33 1.925271 2 H s 53 1.925614 4 H s + + Vector 69 Occ=0.000000D+00 E= 2.519413D-01 + MO Center= 2.3D-02, -9.0D-01, 1.8D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -30.515497 6 Li s 14 29.948569 1 Li s + 94 7.433873 6 Li s 6 -7.302678 1 Li s + 7 -5.733539 1 Li px 95 -5.756635 6 Li px + 9 -5.649748 1 Li pz 97 -5.654370 6 Li pz + 15 3.274594 1 Li px 17 3.233328 1 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.572844D-01 + MO Center= -8.7D-04, 2.6D-01, 3.6D-04, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.955421 5 Li s 127 6.957395 7 Li s + 73 -3.396617 5 Li s 131 -3.395060 7 Li s + 14 3.245058 1 Li s 65 3.164218 5 Li s + 123 3.164023 7 Li s 10 -2.972083 1 Li s + 102 2.906782 6 Li s 98 -2.838823 6 Li s + + Vector 71 Occ=0.000000D+00 E= 2.678438D-01 + MO Center= -1.3D-02, -6.3D-01, -1.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.039781 6 Li dxx 117 -1.041055 6 Li dzz + 24 1.017238 1 Li dxx 29 -1.015198 1 Li dzz + 128 0.520933 7 Li px 72 -0.515567 5 Li pz + 83 0.371196 5 Li dxx 146 -0.370483 7 Li dzz + 70 -0.366117 5 Li px 28 0.362023 1 Li dyz + + Vector 72 Occ=0.000000D+00 E= 2.707616D-01 + MO Center= 1.7D-02, 8.1D-01, 2.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.813331 5 Li s 131 -5.817634 7 Li s + 69 4.306641 5 Li s 127 -4.306029 7 Li s + 33 -2.476420 2 H s 53 2.475566 4 H s + 130 1.784356 7 Li pz 70 -1.755032 5 Li px + 72 1.735544 5 Li pz 128 -1.708336 7 Li px + + Vector 73 Occ=0.000000D+00 E= 2.915415D-01 + MO Center= -5.2D-02, 5.7D-01, -4.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.179749 1 Li s 73 -6.194401 5 Li s + 131 -6.193678 7 Li s 65 4.086698 5 Li s + 123 4.086224 7 Li s 8 -3.463742 1 Li py + 126 -3.232074 7 Li pz 33 -3.188978 2 H s + 53 -3.190161 4 H s 66 -3.178031 5 Li px + + Vector 74 Occ=0.000000D+00 E= 2.925012D-01 + MO Center= 5.1D-02, -1.6D-01, 4.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 25.003165 6 Li s 14 -21.707078 1 Li s + 94 -5.081468 6 Li s 10 4.989762 1 Li s + 98 -4.967265 6 Li s 95 4.345906 6 Li px + 97 4.265775 6 Li pz 6 4.157057 1 Li s + 7 3.759837 1 Li px 9 3.700697 1 Li pz + + Vector 75 Occ=0.000000D+00 E= 2.976985D-01 + MO Center= -4.3D-03, -3.2D-02, -4.2D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.834730 1 Li s 98 -6.836835 6 Li s + 14 -6.122642 1 Li s 102 5.833996 6 Li s + 149 3.395121 8 H s 42 -3.162969 3 H s + 11 1.392805 1 Li px 13 1.375260 1 Li pz + 99 1.369806 6 Li px 101 1.343428 6 Li pz + + Vector 76 Occ=0.000000D+00 E= 3.137829D-01 + MO Center= 1.4D-02, 3.9D-02, 1.5D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 5.476618 6 Li s 14 5.439147 1 Li s + 73 -5.380997 5 Li s 131 -5.385732 7 Li s + 69 4.478571 5 Li s 127 4.480730 7 Li s + 10 -3.535410 1 Li s 43 -3.468014 3 H s + 150 -3.379081 8 H s 98 -3.203561 6 Li s + + Vector 77 Occ=0.000000D+00 E= 3.265161D-01 + MO Center= -8.5D-03, -5.4D-01, -1.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.909938 5 Li s 131 -9.907263 7 Li s + 32 3.444549 2 H s 52 -3.445627 4 H s + 97 -3.079058 6 Li pz 9 -3.056053 1 Li pz + 95 3.028809 6 Li px 7 3.007118 1 Li px + 126 -2.177046 7 Li pz 66 2.136260 5 Li px + + Vector 78 Occ=0.000000D+00 E= 3.383106D-01 + MO Center= 1.3D-02, 1.2D+00, 2.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.380132 5 Li s 131 -9.385310 7 Li s + 32 -5.101373 2 H s 52 5.101590 4 H s + 67 4.209552 5 Li py 125 -4.200855 7 Li py + 65 -3.876741 5 Li s 123 3.876630 7 Li s + 69 -2.377040 5 Li s 127 2.376317 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.563494D-01 + MO Center= 1.2D-02, -2.5D-01, -1.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.511818 1 Li s 73 -8.080194 5 Li s + 102 7.850249 6 Li s 131 -7.857052 7 Li s + 53 3.568360 4 H s 33 3.533306 2 H s + 98 -2.807056 6 Li s 32 -2.567255 2 H s + 52 -2.515448 4 H s 67 -2.339891 5 Li py + + Vector 80 Occ=0.000000D+00 E= 3.565292D-01 + MO Center= -7.4D-02, -5.5D-01, -4.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -7.404746 7 Li s 73 7.171963 5 Li s + 69 -3.789555 5 Li s 127 3.753141 7 Li s + 123 2.408137 7 Li s 65 -2.395853 5 Li s + 68 -1.780676 5 Li pz 124 1.746417 7 Li px + 126 -1.701056 7 Li pz 52 -1.691945 4 H s + + Vector 81 Occ=0.000000D+00 E= 3.601992D-01 + MO Center= 4.1D-02, -5.8D-01, 3.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 1.269249 6 Li pz 99 -1.249840 6 Li px + 13 -1.178873 1 Li pz 11 1.161434 1 Li px + 9 1.071209 1 Li pz 7 -1.054290 1 Li px + 105 -1.049830 6 Li pz 103 1.035885 6 Li px + 17 0.938761 1 Li pz 15 -0.924440 1 Li px + + Vector 82 Occ=0.000000D+00 E= 3.621524D-01 + MO Center= 1.5D-02, 4.4D-02, 1.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -15.523262 6 Li s 14 14.417906 1 Li s + 10 4.325900 1 Li s 98 -3.987310 6 Li s + 103 2.277847 6 Li px 105 2.242175 6 Li pz + 15 2.174127 1 Li px 17 2.139894 1 Li pz + 100 -1.800988 6 Li py 12 1.761882 1 Li py + + Vector 83 Occ=0.000000D+00 E= 3.685458D-01 + MO Center= 2.5D-03, 6.8D-01, 5.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.290414 1 Li s 73 -7.326834 5 Li s + 131 -7.332155 7 Li s 102 6.792059 6 Li s + 42 3.299262 3 H s 149 3.197761 8 H s + 98 -2.294359 6 Li s 67 -2.272451 5 Li py + 125 -2.279519 7 Li py 10 -1.957847 1 Li s + + Vector 84 Occ=0.000000D+00 E= 3.870477D-01 + MO Center= -9.7D-03, -6.3D-01, -1.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.811138 6 Li s 14 3.462269 1 Li s + 73 -3.255032 5 Li s 131 -3.253112 7 Li s + 33 -3.024703 2 H s 53 -3.026095 4 H s + 6 -2.420904 1 Li s 94 -2.403503 6 Li s + 86 1.406519 5 Li dyy 144 1.407483 7 Li dyy + + Vector 85 Occ=0.000000D+00 E= 3.890684D-01 + MO Center= -2.4D-02, -7.0D-01, -2.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.421041 1 Li s 98 -8.409559 6 Li s + 8 3.351914 1 Li py 96 -3.238405 6 Li py + 149 -2.863199 8 H s 42 2.728444 3 H s + 11 2.450721 1 Li px 99 2.444188 6 Li px + 13 2.408363 1 Li pz 101 2.406922 6 Li pz + + Vector 86 Occ=0.000000D+00 E= 3.961529D-01 + MO Center= 6.6D-03, 4.4D-01, 8.6D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.796026 5 Li px 124 -1.762463 7 Li px + 126 -1.767853 7 Li pz 68 1.733914 5 Li pz + 116 1.345838 6 Li dyz 28 -1.316489 1 Li dyz + 113 -1.322860 6 Li dxy 25 1.297281 1 Li dxy + 97 1.224232 6 Li pz 95 -1.204145 6 Li px + + Vector 87 Occ=0.000000D+00 E= 4.011346D-01 + MO Center= -6.2D-03, -2.0D-01, -6.6D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.260686 2 H s 52 -6.263985 4 H s + 9 -2.258060 1 Li pz 7 2.222928 1 Li px + 97 -2.205247 6 Li pz 95 2.169163 6 Li px + 33 -2.064006 2 H s 53 2.062206 4 H s + 85 -1.227696 5 Li dxz 143 1.223874 7 Li dxz + + Vector 88 Occ=0.000000D+00 E= 4.130661D-01 + MO Center= 9.4D-03, -6.5D-01, 6.1D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.673324 6 Li s 149 -3.401923 8 H s + 42 3.266075 3 H s 10 -3.247218 1 Li s + 14 -2.111656 1 Li s 102 1.946776 6 Li s + 150 1.860444 8 H s 43 -1.579874 3 H s + 27 1.229614 1 Li dyy 66 1.185766 5 Li px + + Vector 89 Occ=0.000000D+00 E= 4.185567D-01 + MO Center= -1.6D-02, -4.6D-01, -1.7D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -4.481137 5 Li s 131 4.493139 7 Li s + 32 4.080658 2 H s 52 -4.091897 4 H s + 33 3.703646 2 H s 53 -3.700488 4 H s + 67 -1.769371 5 Li py 125 1.762932 7 Li py + 86 1.452262 5 Li dyy 144 -1.438419 7 Li dyy + + Vector 90 Occ=0.000000D+00 E= 4.218995D-01 + MO Center= -7.0D-03, 3.2D-01, -6.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.683108 5 Li s 127 11.674921 7 Li s + 10 -7.452319 1 Li s 98 -7.253669 6 Li s + 43 -5.457824 3 H s 150 -5.240191 8 H s + 130 -2.397191 7 Li pz 70 -2.353236 5 Li px + 72 2.319101 5 Li pz 128 2.288558 7 Li px + + Vector 91 Occ=0.000000D+00 E= 4.337226D-01 + MO Center= -1.1D-02, -2.1D-01, -1.1D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.510321 1 Li s 69 -2.513993 5 Li s + 127 -2.514487 7 Li s 98 2.487815 6 Li s + 42 -2.256530 3 H s 149 -2.202608 8 H s + 14 -2.048270 1 Li s 73 2.035904 5 Li s + 131 2.035745 7 Li s 102 -1.927619 6 Li s + + Vector 92 Occ=0.000000D+00 E= 4.373174D-01 + MO Center= -1.4D-02, -7.9D-01, -1.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 3.326371 6 Li pz 9 -3.296093 1 Li pz + 95 -3.272508 6 Li px 7 3.243050 1 Li px + 116 2.123254 6 Li dyz 113 -2.074717 6 Li dxy + 28 -1.982303 1 Li dyz 25 1.968351 1 Li dxy + 142 1.632775 7 Li dxy 29 -1.607822 1 Li dzz + + Vector 93 Occ=0.000000D+00 E= 4.566528D-01 + MO Center= 8.1D-03, 5.9D-01, 1.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.789340 3 H s 150 -4.615590 8 H s + 8 3.171588 1 Li py 96 -3.161538 6 Li py + 42 -2.823565 3 H s 149 2.647245 8 H s + 115 -2.077351 6 Li dyy 27 1.973901 1 Li dyy + 98 1.626713 6 Li s 114 1.571384 6 Li dxz + + Vector 94 Occ=0.000000D+00 E= 4.579680D-01 + MO Center= -6.5D-04, -2.1D-01, -1.5D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.740132 5 Li s 131 -4.737573 7 Li s + 32 4.459914 2 H s 52 -4.460016 4 H s + 67 -3.639394 5 Li py 125 3.625145 7 Li py + 69 -2.982151 5 Li s 127 2.980873 7 Li s + 86 2.599976 5 Li dyy 144 -2.588629 7 Li dyy + + Vector 95 Occ=0.000000D+00 E= 4.736876D-01 + MO Center= -1.5D-02, -7.7D-01, -1.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.334741 2 H s 52 5.338623 4 H s + 33 -3.766085 2 H s 53 -3.765025 4 H s + 10 3.364644 1 Li s 98 3.325033 6 Li s + 14 -3.001894 1 Li s 102 -2.946786 6 Li s + 73 2.898816 5 Li s 131 2.899041 7 Li s + + Vector 96 Occ=0.000000D+00 E= 4.845232D-01 + MO Center= 5.4D-03, 7.3D-02, 5.8D-03, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.088622 1 Li s 102 -7.102728 6 Li s + 149 4.381195 8 H s 42 -4.340138 3 H s + 43 3.025796 3 H s 150 -2.918778 8 H s + 6 2.759087 1 Li s 94 -2.734435 6 Li s + 10 2.672152 1 Li s 8 -2.525214 1 Li py + + Vector 97 Occ=0.000000D+00 E= 5.199513D-01 + MO Center= 1.1D-02, 3.6D-01, 1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.336933 6 Li s 67 4.151221 5 Li py + 125 4.124520 7 Li py 73 4.066996 5 Li s + 131 4.065921 7 Li s 14 -3.771712 1 Li s + 96 3.439626 6 Li py 8 3.167014 1 Li py + 126 2.659007 7 Li pz 86 -2.617001 5 Li dyy + + Vector 98 Occ=0.000000D+00 E= 5.653259D-01 + MO Center= -1.5D-02, -8.6D-01, -1.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 20.583077 1 Li s 102 -20.442336 6 Li s + 7 -6.777579 1 Li px 9 -6.680839 1 Li pz + 95 -6.657688 6 Li px 97 -6.539194 6 Li pz + 6 -6.067945 1 Li s 94 6.044173 6 Li s + 26 -3.900180 1 Li dxz 114 3.796360 6 Li dxz + + Vector 99 Occ=0.000000D+00 E= 6.137662D-01 + MO Center= 5.5D-03, 3.6D-01, 7.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.654731 5 Li s 131 -11.659060 7 Li s + 126 -4.096112 7 Li pz 66 4.013683 5 Li px + 68 -3.935445 5 Li pz 124 3.890260 7 Li px + 67 3.630165 5 Li py 125 -3.590427 7 Li py + 143 -2.789598 7 Li dxz 85 2.773318 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.592146D-01 + MO Center= -4.0D-03, 2.1D-02, -3.7D-03, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.235564 1 Li s 102 9.039304 6 Li s + 73 -8.934309 5 Li s 131 -8.931065 7 Li s + 65 4.448004 5 Li s 123 4.448724 7 Li s + 96 -4.019123 6 Li py 8 -3.869106 1 Li py + 126 -3.251502 7 Li pz 66 -3.195719 5 Li px + + Vector 101 Occ=0.000000D+00 E= 7.725721D-01 + MO Center= 2.7D-02, 1.1D+00, 3.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.435843 2 H s 52 -3.437177 4 H s + 67 -2.522222 5 Li py 125 2.509937 7 Li py + 73 -2.406613 5 Li s 131 2.405042 7 Li s + 86 1.655324 5 Li dyy 144 -1.639729 7 Li dyy + 145 -1.601287 7 Li dyz 84 1.569321 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.033201D-01 + MO Center= 6.0D-03, 2.1D-01, 7.2D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.031647 1 Li s 94 2.988733 6 Li s + 42 2.565063 3 H s 149 2.471396 8 H s + 126 1.842534 7 Li pz 68 -1.831912 5 Li pz + 66 1.814763 5 Li px 102 1.822855 6 Li s + 124 -1.801677 7 Li px 69 -1.776768 5 Li s + + Vector 103 Occ=0.000000D+00 E= 8.339877D-01 + MO Center= -1.5D-03, 3.4D-01, 3.6D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.790293 6 Li pz 95 -0.778668 6 Li px + 9 -0.769870 1 Li pz 7 0.758034 1 Li px + 24 0.623730 1 Li dxx 29 -0.625072 1 Li dzz + 112 0.585842 6 Li dxx 49 -0.580065 3 H pz + 117 -0.581491 6 Li dzz 47 0.570504 3 H px + + Vector 104 Occ=0.000000D+00 E= 8.577944D-01 + MO Center= -7.5D-03, -6.7D-01, -1.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.201360 6 Li s 98 -2.162984 6 Li s + 10 2.092788 1 Li s 14 -2.089754 1 Li s + 94 1.462361 6 Li s 6 -1.424675 1 Li s + 43 -1.324188 3 H s 150 1.284513 8 H s + 115 -1.125900 6 Li dyy 27 1.058793 1 Li dyy + + Vector 105 Occ=0.000000D+00 E= 8.579378D-01 + MO Center= 6.9D-03, -6.5D-01, 4.3D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.311810 2 H s 52 -2.312464 4 H s + 97 -0.841316 6 Li pz 95 0.827656 6 Li px + 9 -0.770488 1 Li pz 7 0.758206 1 Li px + 69 0.758116 5 Li s 127 -0.757727 7 Li s + 112 -0.710107 6 Li dxx 117 0.711157 6 Li dzz + + Vector 106 Occ=0.000000D+00 E= 8.818035D-01 + MO Center= -9.8D-03, 8.0D-02, -9.1D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.826922 1 Li pz 24 0.821933 1 Li dxx + 29 -0.825578 1 Li dzz 7 0.812400 1 Li px + 112 0.766705 6 Li dxx 117 -0.766582 6 Li dzz + 97 0.748172 6 Li pz 95 -0.735158 6 Li px + 49 0.549283 3 H pz 156 -0.544626 8 H pz + + Vector 107 Occ=0.000000D+00 E= 9.144796D-01 + MO Center= 2.2D-02, 1.0D+00, 2.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.409082 1 Li s 102 3.371781 6 Li s + 73 -3.335696 5 Li s 131 -3.335275 7 Li s + 43 -2.046880 3 H s 150 -1.987277 8 H s + 69 1.546426 5 Li s 127 1.547147 7 Li s + 10 -1.451104 1 Li s 33 1.438903 2 H s + + Vector 108 Occ=0.000000D+00 E= 9.507838D-01 + MO Center= -8.7D-03, -3.9D-01, -9.7D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.840134 2 H s 52 -4.843607 4 H s + 65 2.038305 5 Li s 123 -2.040905 7 Li s + 33 -1.977383 2 H s 53 1.981713 4 H s + 67 -1.391547 5 Li py 125 1.381344 7 Li py + 143 1.199509 7 Li dxz 85 -1.193336 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.597797D-01 + MO Center= 2.5D-02, 1.1D+00, 3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -13.163453 6 Li s 14 13.090173 1 Li s + 42 2.709446 3 H s 149 -2.667752 8 H s + 7 -2.308634 1 Li px 9 -2.278149 1 Li pz + 95 -2.233904 6 Li px 97 -2.189078 6 Li pz + 96 1.669963 6 Li py 15 1.562028 1 Li px + + Vector 110 Occ=0.000000D+00 E= 9.683690D-01 + MO Center= -1.1D-02, -5.4D-01, -1.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.030425 5 Li s 127 -2.029813 7 Li s + 94 1.874564 6 Li s 6 1.855972 1 Li s + 102 -1.232618 6 Li s 33 1.197855 2 H s + 53 1.194062 4 H s 73 1.169365 5 Li s + 131 1.170115 7 Li s 14 -0.996917 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.056071D+00 + MO Center= 1.8D-03, -1.3D-01, 1.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.801618 2 H s 52 4.802684 4 H s + 65 -3.394244 5 Li s 123 -3.393247 7 Li s + 69 2.862122 5 Li s 127 2.862156 7 Li s + 10 -2.644988 1 Li s 98 -2.642276 6 Li s + 149 1.696420 8 H s 42 1.664552 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.090817D+00 + MO Center= -1.4D-02, -8.6D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.886373 5 Li s 127 1.886620 7 Li s + 98 -1.518553 6 Li s 10 -1.494237 1 Li s + 65 1.315687 5 Li s 123 1.315010 7 Li s + 108 -1.207516 6 Li dxz 20 -1.181330 1 Li dxz + 43 -1.037312 3 H s 150 -1.003158 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.114986D+00 + MO Center= 1.4D-02, 6.2D-01, 1.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.919215 1 Li s 102 -6.806533 6 Li s + 41 2.947677 3 H s 148 -2.960517 8 H s + 6 2.636189 1 Li s 94 -2.621188 6 Li s + 10 1.625920 1 Li s 98 -1.624542 6 Li s + 149 -1.505637 8 H s 42 1.458004 3 H s + + Vector 114 Occ=0.000000D+00 E= 1.145071D+00 + MO Center= 6.8D-04, -6.2D-01, -2.0D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.720879 1 Li dyz 110 0.711370 6 Li dyz + 19 0.706070 1 Li dxy 107 -0.703613 6 Li dxy + 116 -0.506866 6 Li dyz 28 0.499984 1 Li dyz + 113 0.500276 6 Li dxy 25 -0.490659 1 Li dxy + 136 -0.488179 7 Li dxy 81 0.482162 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.159526D+00 + MO Center= 4.8D-02, 2.7D-01, 4.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.897132 1 Li s 102 -4.442380 6 Li s + 98 -2.730483 6 Li s 10 2.321014 1 Li s + 94 -1.810604 6 Li s 41 -1.295258 3 H s + 148 1.275686 8 H s 6 1.190388 1 Li s + 115 1.086530 6 Li dyy 27 -0.977758 1 Li dyy + + Vector 116 Occ=0.000000D+00 E= 1.161052D+00 + MO Center= -4.5D-02, -6.4D-03, -4.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.957749 1 Li s 94 3.723574 6 Li s + 102 -3.647590 6 Li s 73 3.338942 5 Li s + 131 3.334848 7 Li s 65 -3.071681 5 Li s + 123 -3.062151 7 Li s 14 -3.029142 1 Li s + 10 2.729727 1 Li s 98 2.321271 6 Li s + + Vector 117 Occ=0.000000D+00 E= 1.163581D+00 + MO Center= -2.0D-02, -2.6D-02, -1.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.966742 5 Li s 123 -4.971743 7 Li s + 69 2.527499 5 Li s 127 -2.531018 7 Li s + 73 -2.060406 5 Li s 131 2.066431 7 Li s + 141 1.388187 7 Li dxx 88 -1.381085 5 Li dzz + 83 -1.369126 5 Li dxx 146 1.358576 7 Li dzz + + Vector 118 Occ=0.000000D+00 E= 1.196966D+00 + MO Center= 4.4D-03, -1.8D-01, 3.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.060848 6 Li dyz 113 -1.039808 6 Li dxy + 28 -1.010062 1 Li dyz 9 -0.999509 1 Li pz + 25 0.999028 1 Li dxy 97 1.000776 6 Li pz + 7 0.984226 1 Li px 95 -0.984560 6 Li px + 142 0.869417 7 Li dxy 87 -0.859608 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.216128D+00 + MO Center= 2.5D-03, 2.3D-01, 4.2D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.738852 2 H s 53 -1.741833 4 H s + 32 1.382427 2 H s 52 -1.383143 4 H s + 126 -1.159815 7 Li pz 68 -1.152175 5 Li pz + 66 1.138330 5 Li px 124 1.136296 7 Li px + 143 -1.080236 7 Li dxz 85 1.073030 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.235031D+00 + MO Center= -1.4D-02, 4.2D-01, -1.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.151725 5 Li s 127 5.150883 7 Li s + 65 3.206153 5 Li s 123 3.206170 7 Li s + 10 -2.820827 1 Li s 43 -2.694454 3 H s + 98 -2.583853 6 Li s 150 -2.578479 8 H s + 32 2.180561 2 H s 52 2.181621 4 H s + + Vector 121 Occ=0.000000D+00 E= 1.236208D+00 + MO Center= 1.9D-03, -9.5D-01, -3.0D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.036218 6 Li s 14 6.844420 1 Li s + 94 3.706930 6 Li s 6 -3.666165 1 Li s + 98 3.085806 6 Li s 10 -2.791701 1 Li s + 95 -1.766706 6 Li px 97 -1.729149 6 Li pz + 7 -1.718259 1 Li px 96 1.712529 6 Li py + + Vector 122 Occ=0.000000D+00 E= 1.274835D+00 + MO Center= -1.1D-02, -2.0D-01, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.288728 2 H s 53 2.288022 4 H s + 14 1.530170 1 Li s 32 -1.472174 2 H s + 52 -1.471236 4 H s 10 -1.427803 1 Li s + 98 -1.327127 6 Li s 73 -1.301739 5 Li s + 131 -1.302675 7 Li s 94 1.121033 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.278370D+00 + MO Center= 2.7D-02, 8.0D-01, 3.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.598583 5 Li dxx 82 -0.596653 5 Li dzz + 135 0.598060 7 Li dxx 140 -0.594408 7 Li dzz + 156 -0.574220 8 H pz 154 0.566656 8 H px + 49 0.540234 3 H pz 47 -0.533777 3 H px + 23 -0.260977 1 Li dzz 78 -0.262280 5 Li dxy + + Vector 124 Occ=0.000000D+00 E= 1.293772D+00 + MO Center= -1.0D-02, 2.7D-01, -8.5D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.559948 5 Li s 123 -1.560345 7 Li s + 79 -0.944787 5 Li dxz 137 0.939782 7 Li dxz + 69 -0.876414 5 Li s 127 0.875299 7 Li s + 33 -0.800672 2 H s 53 0.800397 4 H s + 32 0.714701 2 H s 52 -0.715211 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.304829D+00 + MO Center= -1.2D-03, -4.8D-01, -3.6D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.561836 1 Li s 102 -3.559644 6 Li s + 94 1.716609 6 Li s 6 -1.617417 1 Li s + 96 1.082537 6 Li py 8 -1.020274 1 Li py + 10 -0.686058 1 Li s 7 -0.668736 1 Li px + 9 -0.664037 1 Li pz 95 -0.644239 6 Li px + + Vector 126 Occ=0.000000D+00 E= 1.347053D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.344515 1 Li s 94 -6.357788 6 Li s + 115 2.328924 6 Li dyy 27 -2.281179 1 Li dyy + 98 -1.831994 6 Li s 10 1.801513 1 Li s + 114 -1.566860 6 Li dxz 26 1.519841 1 Li dxz + 29 -1.420979 1 Li dzz 117 1.401985 6 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.380164D+00 + MO Center= -2.5D-03, -6.5D-01, -6.6D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.612114 6 Li dxx 18 0.608390 1 Li dxx + 23 -0.609940 1 Li dzz 111 -0.610537 6 Li dzz + 37 -0.497851 2 H px 78 0.499189 5 Li dxy + 57 0.490650 4 H px 59 0.490185 4 H pz + 139 -0.491611 7 Li dyz 136 -0.488012 7 Li dxy + + Vector 128 Occ=0.000000D+00 E= 1.401431D+00 + MO Center= -3.6D-03, -1.3D-01, -2.2D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.272999 1 Li s 14 -1.267537 1 Li s + 94 1.226475 6 Li s 73 1.218161 5 Li s + 102 -1.221960 6 Li s 131 1.222344 7 Li s + 32 -0.994874 2 H s 52 -0.994704 4 H s + 98 -0.969338 6 Li s 10 -0.951799 1 Li s + + Vector 129 Occ=0.000000D+00 E= 1.444456D+00 + MO Center= -1.1D-03, 1.2D+00, 5.3D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 5.525606 3 H s 148 -5.444867 8 H s + 150 2.622436 8 H s 154 2.613933 8 H px + 47 2.591074 3 H px 156 2.573424 8 H pz + 49 2.548872 3 H pz 43 -2.387381 3 H s + 149 -2.041965 8 H s 42 2.023164 3 H s + + Vector 130 Occ=0.000000D+00 E= 1.448623D+00 + MO Center= -4.0D-03, -2.4D-01, -1.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.149509 5 Li s 131 -4.163897 7 Li s + 123 -1.680060 7 Li s 65 1.644233 5 Li s + 33 -1.457380 2 H s 53 1.458488 4 H s + 144 1.055571 7 Li dyy 86 -1.045607 5 Li dyy + 146 0.969027 7 Li dzz 83 -0.937042 5 Li dxx + + Vector 131 Occ=0.000000D+00 E= 1.448939D+00 + MO Center= 1.9D-02, -3.0D-01, 2.9D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.450775 1 Li s 94 3.367908 6 Li s + 65 2.873606 5 Li s 123 2.854642 7 Li s + 69 -1.702894 5 Li s 127 -1.692040 7 Li s + 10 1.501588 1 Li s 102 -1.496252 6 Li s + 83 -1.459256 5 Li dxx 146 -1.450551 7 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.472692D+00 + MO Center= -7.5D-03, -2.9D-01, -1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.584253 5 Li s 123 -2.576656 7 Li s + 73 1.564354 5 Li s 131 -1.560923 7 Li s + 83 -1.212835 5 Li dxx 146 1.213751 7 Li dzz + 88 -1.203729 5 Li dzz 141 1.198015 7 Li dxx + 86 -1.163368 5 Li dyy 144 1.157336 7 Li dyy + + Vector 133 Occ=0.000000D+00 E= 1.571276D+00 + MO Center= -1.2D-03, 1.3D-01, -4.1D-05, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.248955 5 Li s 123 13.253357 7 Li s + 6 10.511633 1 Li s 94 10.454905 6 Li s + 86 -4.831600 5 Li dyy 144 -4.831784 7 Li dyy + 83 -4.485519 5 Li dxx 88 -4.498677 5 Li dzz + 141 -4.493941 7 Li dxx 146 -4.494732 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.635442D+00 + MO Center= 1.3D-02, 7.8D-01, 1.6D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.489481 5 Li s 123 -16.487671 7 Li s + 86 -6.607317 5 Li dyy 144 6.596644 7 Li dyy + 83 -6.294035 5 Li dxx 146 6.313536 7 Li dzz + 88 -6.271257 5 Li dzz 141 6.260194 7 Li dxx + 61 -3.098465 5 Li s 73 3.097880 5 Li s + + Vector 135 Occ=0.000000D+00 E= 1.676452D+00 + MO Center= -1.1D-03, -5.8D-01, -3.8D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 14.219700 6 Li s 6 14.046064 1 Li s + 65 -8.874327 5 Li s 123 -8.875238 7 Li s + 115 -5.871331 6 Li dyy 27 -5.714976 1 Li dyy + 112 -5.519473 6 Li dxx 117 -5.516009 6 Li dzz + 24 -5.466976 1 Li dxx 29 -5.471631 1 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.699114D+00 + MO Center= -3.1D-02, -1.2D+00, -3.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 15.087831 1 Li s 102 -15.063315 6 Li s + 6 13.917477 1 Li s 94 -13.763495 6 Li s + 24 -6.635627 1 Li dxx 29 -6.612965 1 Li dzz + 112 6.553874 6 Li dxx 117 6.525703 6 Li dzz + 27 -6.047449 1 Li dyy 115 6.032613 6 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.245951D+00 + MO Center= 4.4D-02, 1.6D+00, 5.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -5.109184 8 H s 41 5.071944 3 H s + 149 2.530730 8 H s 42 -2.502961 3 H s + 94 1.952977 6 Li s 6 -1.883898 1 Li s + 14 1.830332 1 Li s 102 -1.778022 6 Li s + 150 -1.606034 8 H s 43 1.575894 3 H s + + Vector 138 Occ=0.000000D+00 E= 2.352142D+00 + MO Center= 2.7D-02, 1.4D+00, 3.4D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.034762 3 H s 149 1.940715 8 H s + 69 1.788942 5 Li s 127 1.789243 7 Li s + 41 -1.576847 3 H s 43 -1.504595 3 H s + 148 -1.435280 8 H s 150 -1.439316 8 H s + 6 -1.377441 1 Li s 94 -1.328426 6 Li s + + Vector 139 Occ=0.000000D+00 E= 2.468214D+00 + MO Center= -2.3D-02, -7.3D-01, -8.1D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -2.433120 2 H s 52 -2.398439 4 H s + 102 2.280111 6 Li s 73 -2.233190 5 Li s + 14 2.219893 1 Li s 131 -2.213850 7 Li s + 31 2.139710 2 H s 51 2.116905 4 H s + 33 1.607203 2 H s 53 1.594957 4 H s + + Vector 140 Occ=0.000000D+00 E= 2.475946D+00 + MO Center= -7.3D-03, -8.3D-01, -2.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -3.312036 4 H s 32 3.285595 2 H s + 51 2.159843 4 H s 31 -2.136883 2 H s + 131 -1.812281 7 Li s 73 1.789336 5 Li s + 50 -1.176881 4 H s 30 1.164514 2 H s + 53 1.124710 4 H s 33 -1.108216 2 H s + + Vector 141 Occ=0.000000D+00 E= 3.234335D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.869754 1 Li s 73 -1.766145 5 Li s + 131 -1.766456 7 Li s 69 1.692173 5 Li s + 127 1.692261 7 Li s 102 1.664259 6 Li s + 10 -1.288016 1 Li s 98 -1.279006 6 Li s + 43 -1.116527 3 H s 150 -1.069539 8 H s + + Vector 142 Occ=0.000000D+00 E= 3.466197D+00 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.580256 1 Li s 94 -1.563145 6 Li s + 14 -1.491782 1 Li s 102 1.489509 6 Li s + 98 0.989459 6 Li s 10 -0.969323 1 Li s + 34 -0.657922 2 H px 54 -0.658130 4 H px + 36 -0.647895 2 H pz 56 -0.646945 4 H pz + + Vector 143 Occ=0.000000D+00 E= 3.486637D+00 + MO Center= -1.7D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.665395 2 H px 54 -0.664542 4 H px + 36 0.653413 2 H pz 56 -0.655055 4 H pz + 37 -0.600642 2 H px 57 0.599511 4 H px + 39 -0.589435 2 H pz 59 0.591332 4 H pz + 97 0.580446 6 Li pz 9 -0.575331 1 Li pz + + Vector 144 Occ=0.000000D+00 E= 3.528625D+00 + MO Center= -2.1D-02, -9.1D-01, -1.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.410221 5 Li s 123 -1.414125 7 Li s + 73 -0.976717 5 Li s 131 0.978260 7 Li s + 35 -0.850853 2 H py 55 0.850459 4 H py + 38 0.835077 2 H py 58 -0.835068 4 H py + 67 -0.583988 5 Li py 125 0.583932 7 Li py + + Vector 145 Occ=0.000000D+00 E= 3.535162D+00 + MO Center= -4.8D-03, -4.6D-01, -1.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.076032 5 Li s 123 -1.069928 7 Li s + 32 1.035883 2 H s 52 1.036898 4 H s + 35 -0.846412 2 H py 55 -0.849961 4 H py + 42 -0.832230 3 H s 149 -0.822696 8 H s + 58 0.794427 4 H py 38 0.790382 2 H py + + Vector 146 Occ=0.000000D+00 E= 3.595976D+00 + MO Center= -1.7D-02, -6.9D-01, -1.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.690004 2 H s 52 -1.686787 4 H s + 65 1.116405 5 Li s 123 -1.111082 7 Li s + 56 0.593208 4 H pz 34 -0.585587 2 H px + 36 0.577390 2 H pz 54 -0.566464 4 H px + 59 -0.521385 4 H pz 37 0.515008 2 H px + + Vector 147 Occ=0.000000D+00 E= 3.599397D+00 + MO Center= 3.5D-03, -8.9D-02, -4.5D-03, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.638683 1 Li s 94 1.605214 6 Li s + 73 0.960619 5 Li s 131 0.959202 7 Li s + 14 -0.951449 1 Li s 102 -0.942684 6 Li s + 42 0.812713 3 H s 123 -0.809846 7 Li s + 65 -0.803192 5 Li s 149 0.806189 8 H s + + Vector 148 Occ=0.000000D+00 E= 3.661476D+00 + MO Center= 3.6D-02, 1.5D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.355068 5 Li s 123 -1.355195 7 Li s + 32 0.647320 2 H s 52 -0.647941 4 H s + 46 -0.632275 3 H pz 153 -0.634621 8 H pz + 44 0.622459 3 H px 151 0.624825 8 H px + 49 0.543030 3 H pz 156 0.542927 8 H pz + + Vector 149 Occ=0.000000D+00 E= 3.805062D+00 + MO Center= 8.8D-03, 3.8D-01, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.279387 2 H s 52 2.279185 4 H s + 69 1.377765 5 Li s 127 1.377706 7 Li s + 42 1.229790 3 H s 149 1.221543 8 H s + 98 -0.900127 6 Li s 10 -0.882186 1 Li s + 43 -0.880763 3 H s 150 -0.855934 8 H s + + Vector 150 Occ=0.000000D+00 E= 3.864349D+00 + MO Center= 3.7D-02, 1.6D+00, 4.5D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.672266 3 H pz 153 0.668996 8 H pz + 44 0.661842 3 H px 151 -0.658747 8 H px + 49 0.630584 3 H pz 156 -0.627245 8 H pz + 47 -0.621023 3 H px 154 0.617554 8 H px + 124 0.147685 7 Li px 68 -0.145706 5 Li pz + + Vector 151 Occ=0.000000D+00 E= 3.868754D+00 + MO Center= 4.0D-02, 1.6D+00, 4.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.280830 6 Li s 14 4.198485 1 Li s + 152 -0.938419 8 H py 42 0.931477 3 H s + 45 0.926963 3 H py 94 0.930461 6 Li s + 149 -0.926376 8 H s 6 -0.873214 1 Li s + 48 -0.867505 3 H py 155 0.857819 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.293020D+00 + MO Center= -2.0D-04, -8.4D-03, 7.8D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.438340 5 Li s 123 2.439779 7 Li s + 94 -1.681347 6 Li s 6 -1.662403 1 Li s + 60 -0.885024 5 Li s 118 -0.885576 7 Li s + 61 0.771976 5 Li s 119 0.772468 7 Li s + 1 0.743088 1 Li s 89 0.745010 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.333877D+00 + MO Center= -2.3D-02, -1.2D+00, -2.9D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.338522 1 Li s 94 -3.331818 6 Li s + 14 -2.105176 1 Li s 102 2.100586 6 Li s + 1 -1.165652 1 Li s 89 1.164516 6 Li s + 2 1.056161 1 Li s 98 1.061436 6 Li s + 10 -1.050952 1 Li s 90 -1.055393 6 Li s + + Vector 154 Occ=0.000000D+00 E= 4.338435D+00 + MO Center= 1.4D-02, 8.3D-01, 1.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.086052 5 Li s 123 -3.084798 7 Li s + 60 -1.148617 5 Li s 118 1.148301 7 Li s + 61 0.987599 5 Li s 119 -0.987358 7 Li s + 80 -0.722962 5 Li dyy 138 0.722650 7 Li dyy + 77 -0.693995 5 Li dxx 82 -0.695473 5 Li dzz + + Vector 155 Occ=0.000000D+00 E= 4.398940D+00 + MO Center= -7.8D-03, -3.9D-01, -9.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.496700 1 Li s 94 2.490098 6 Li s + 65 2.078395 5 Li s 123 2.078003 7 Li s + 1 -0.877216 1 Li s 89 -0.877033 6 Li s + 60 -0.726030 5 Li s 118 -0.725904 7 Li s + 115 -0.701726 6 Li dyy 2 0.697424 1 Li s + + Vector 156 Occ=0.000000D+00 E= 4.728548D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.750762 3 H s 148 -1.752821 8 H s + 42 1.371150 3 H s 149 -1.372073 8 H s + 102 1.107346 6 Li s 47 1.093363 3 H px + 154 1.097505 8 H px 14 -1.086684 1 Li s + 49 1.075716 3 H pz 156 1.080680 8 H pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-2.284096D+00 + MO Center= -1.3D-01, 8.2D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.463380 7 Li s 60 0.412950 5 Li s + 119 0.299869 7 Li s 61 0.267357 5 Li s + 123 0.052934 7 Li s 65 0.046090 5 Li s + 144 -0.037689 7 Li dyy 146 -0.036852 7 Li dzz + 141 -0.036602 7 Li dxx 86 -0.032984 5 Li dyy + + Vector 2 Occ=1.000000D+00 E=-2.284068D+00 + MO Center= 1.6D-01, 8.2D-01, -1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.463579 5 Li s 118 -0.413175 7 Li s + 61 0.298940 5 Li s 119 -0.266314 7 Li s + 65 0.062286 5 Li s 123 -0.056600 7 Li s + 86 -0.043473 5 Li dyy 83 -0.039316 5 Li dxx + 144 0.039282 7 Li dyy 88 -0.039004 5 Li dzz + + Vector 3 Occ=1.000000D+00 E=-2.266969D+00 + MO Center= -1.9D-01, -1.2D+00, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.476283 1 Li s 89 0.396881 6 Li s + 2 0.308157 1 Li s 90 0.257353 6 Li s + 6 0.067735 1 Li s 94 0.061630 6 Li s + 24 -0.041394 1 Li dxx 29 -0.041394 1 Li dzz + 27 -0.040694 1 Li dyy 115 -0.034053 6 Li dyy + + Vector 4 Occ=1.000000D+00 E=-2.266355D+00 + MO Center= 1.5D-01, -1.2D+00, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.477056 6 Li s 1 -0.397804 1 Li s + 90 0.305426 6 Li s 2 -0.254130 1 Li s + 14 -0.207669 1 Li s 102 0.208082 6 Li s + 98 0.069152 6 Li s 10 -0.064017 1 Li s + 112 -0.049023 6 Li dxx 117 -0.048676 6 Li dzz + + Vector 5 Occ=1.000000D+00 E=-6.545997D-01 + MO Center= 3.7D-02, 1.6D+00, 4.4D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.242926 3 H s 148 0.243008 8 H s + 40 0.191283 3 H s 147 0.191189 8 H s + 42 0.185131 3 H s 149 0.183983 8 H s + 69 0.079717 5 Li s 127 0.079716 7 Li s + 65 0.077747 5 Li s 123 0.077743 7 Li s + + Vector 6 Occ=1.000000D+00 E=-4.679310D-01 + MO Center= -1.6D-02, -8.2D-01, -2.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.243194 2 H s 52 0.243272 4 H s + 31 0.185179 2 H s 51 0.185236 4 H s + 6 0.172791 1 Li s 94 0.172250 6 Li s + 30 0.148580 2 H s 50 0.148627 4 H s + 65 0.103922 5 Li s 123 0.103887 7 Li s + + Vector 7 Occ=1.000000D+00 E=-4.197998D-01 + MO Center= -1.7D-02, -8.6D-01, -2.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.264838 2 H s 52 -0.264772 4 H s + 31 0.209310 2 H s 51 -0.209257 4 H s + 30 0.163298 2 H s 50 -0.163260 4 H s + 65 -0.131900 5 Li s 123 0.131923 7 Li s + 73 -0.068392 5 Li s 131 0.068384 7 Li s + + Vector 8 Occ=0.000000D+00 E=-1.437223D-01 + MO Center= 2.1D-03, 2.9D-01, 3.6D-03, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -0.912972 6 Li s 14 0.898490 1 Li s + 42 0.318209 3 H s 149 -0.317135 8 H s + 10 0.272758 1 Li s 98 -0.273914 6 Li s + 6 0.256069 1 Li s 94 -0.254873 6 Li s + 43 0.124670 3 H s 66 -0.123171 5 Li px + + Vector 9 Occ=0.000000D+00 E=-1.195551D-01 + MO Center= -1.8D-02, -9.5D-01, -2.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.265465 6 Li s 14 0.255131 1 Li s + 10 0.238316 1 Li s 98 0.232315 6 Li s + 33 0.179296 2 H s 53 0.179325 4 H s + 73 -0.168650 5 Li s 131 -0.168958 7 Li s + 32 -0.143703 2 H s 52 -0.143796 4 H s + + Vector 10 Occ=0.000000D+00 E=-1.160623D-01 + MO Center= -1.1D-02, -6.9D-01, -1.4D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.389628 5 Li s 131 -0.389780 7 Li s + 14 0.380820 1 Li s 69 -0.368528 5 Li s + 102 0.369230 6 Li s 127 -0.368560 7 Li s + 65 -0.350509 5 Li s 123 -0.350535 7 Li s + 10 0.238230 1 Li s 98 0.235488 6 Li s + + Vector 11 Occ=0.000000D+00 E=-1.103160D-01 + MO Center= 3.5D-02, 1.5D+00, 4.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.728074 5 Li s 131 -0.727830 7 Li s + 69 0.490364 5 Li s 127 -0.490318 7 Li s + 65 0.462789 5 Li s 123 -0.462750 7 Li s + 32 0.188327 2 H s 52 -0.188286 4 H s + 33 0.152313 2 H s 53 -0.152418 4 H s + + Vector 12 Occ=0.000000D+00 E=-8.731702D-02 + MO Center= -1.7D-02, -2.1D-01, -1.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.213940 1 Li pz 97 0.212980 6 Li pz + 7 0.210521 1 Li px 95 -0.209570 6 Li px + 13 -0.176165 1 Li pz 101 0.175550 6 Li pz + 11 0.173352 1 Li px 99 -0.172713 6 Li px + 124 0.162309 7 Li px 66 -0.159419 5 Li px + + Vector 13 Occ=0.000000D+00 E=-8.386172D-02 + MO Center= -1.7D-01, -1.2D+00, -1.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.685566 1 Li s 102 -1.412328 6 Li s + 10 0.972381 1 Li s 98 -0.930443 6 Li s + 43 -0.839060 3 H s 150 0.799568 8 H s + 42 -0.351125 3 H s 149 0.335080 8 H s + 6 0.323502 1 Li s 94 -0.294572 6 Li s + + Vector 14 Occ=0.000000D+00 E=-8.187361D-02 + MO Center= 1.6D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.838107 6 Li s 73 -1.715532 5 Li s + 131 -1.715542 7 Li s 14 1.568288 1 Li s + 33 -0.480941 2 H s 53 -0.481105 4 H s + 98 0.398671 6 Li s 150 -0.368865 8 H s + 16 0.293582 1 Li py 104 0.294474 6 Li py + + Vector 15 Occ=0.000000D+00 E=-6.265418D-02 + MO Center= 6.1D-02, 1.9D+00, 3.9D-02, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.545084 1 Li s 98 0.522612 6 Li s + 71 0.335377 5 Li py 129 0.335336 7 Li py + 6 0.281561 1 Li s 33 -0.281557 2 H s + 53 -0.282485 4 H s 94 0.277372 6 Li s + 127 -0.277555 7 Li s 69 -0.270303 5 Li s + + Vector 16 Occ=0.000000D+00 E=-6.229546D-02 + MO Center= -2.7D-02, -1.1D+00, -6.1D-04, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.690294 5 Li s 127 -0.687457 7 Li s + 133 -0.310027 7 Li py 65 0.307666 5 Li s + 75 0.306794 5 Li py 123 -0.306408 7 Li s + 72 0.210034 5 Li pz 128 -0.207731 7 Li px + 130 0.205383 7 Li pz 70 -0.201185 5 Li px + + Vector 17 Occ=0.000000D+00 E=-5.033985D-02 + MO Center= -3.7D-02, 1.4D+00, -2.9D-02, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -11.031618 6 Li s 14 10.974550 1 Li s + 98 -1.472305 6 Li s 10 1.461599 1 Li s + 15 1.459435 1 Li px 17 1.438558 1 Li pz + 103 1.438411 6 Li px 105 1.412653 6 Li pz + 132 0.673316 7 Li px 74 0.664187 5 Li px + + Vector 18 Occ=0.000000D+00 E=-4.906153D-02 + MO Center= 2.5D-02, -1.2D+00, 1.7D-02, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.535444 5 Li s 131 2.536962 7 Li s + 102 -1.822241 6 Li s 14 -1.533970 1 Li s + 104 -0.749468 6 Li py 16 -0.694080 1 Li py + 103 0.522875 6 Li px 15 -0.510822 1 Li px + 105 0.510608 6 Li pz 17 -0.506323 1 Li pz + + Vector 19 Occ=0.000000D+00 E=-4.255938D-02 + MO Center= 7.7D-02, 3.7D+00, 8.3D-02, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.934037 5 Li s 131 -6.908640 7 Li s + 75 -1.593786 5 Li py 133 1.574879 7 Li py + 134 1.554397 7 Li pz 74 -1.526605 5 Li px + 76 1.485177 5 Li pz 132 -1.464961 7 Li px + 69 0.428624 5 Li s 127 -0.427318 7 Li s + + Vector 20 Occ=0.000000D+00 E=-4.248240D-02 + MO Center= -7.2D-02, -3.0D+00, -7.5D-02, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.204015 1 Li s 73 -8.972097 5 Li s + 131 -8.996275 7 Li s 102 8.932166 6 Li s + 16 2.328428 1 Li py 104 2.334990 6 Li py + 134 1.388377 7 Li pz 74 1.356497 5 Li px + 76 -1.322574 5 Li pz 132 -1.311265 7 Li px + + Vector 21 Occ=0.000000D+00 E=-3.863350D-02 + MO Center= -8.5D-02, -2.0D+00, -9.3D-02, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.919387 5 Li s 131 -11.913986 7 Li s + 75 -2.675065 5 Li py 133 2.668127 7 Li py + 17 2.192973 1 Li pz 15 -2.156860 1 Li px + 105 2.153943 6 Li pz 103 -2.117219 6 Li px + 134 0.668752 7 Li pz 74 -0.647140 5 Li px + + Vector 22 Occ=0.000000D+00 E=-3.739131D-02 + MO Center= 3.3D-02, 6.8D-01, 3.6D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 -1.164916 7 Li px 74 1.155818 5 Li px + 76 1.145888 5 Li pz 134 -1.136520 7 Li pz + 105 -0.273379 6 Li pz 103 0.267756 6 Li px + 17 0.216414 1 Li pz 15 -0.212340 1 Li px + 13 -0.174603 1 Li pz 11 0.171776 1 Li px + + Vector 23 Occ=0.000000D+00 E=-3.703758D-02 + MO Center= -1.5D-01, 1.0D+00, -1.5D-01, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.273691 1 Li s 73 -6.704298 5 Li s + 131 -6.707520 7 Li s 102 6.103069 6 Li s + 75 1.867288 5 Li py 133 1.857103 7 Li py + 15 1.549735 1 Li px 17 1.529037 1 Li pz + 103 -1.320335 6 Li px 105 -1.295207 6 Li pz + + Vector 24 Occ=0.000000D+00 E=-3.634149D-02 + MO Center= 1.2D-01, -3.1D+00, 1.0D-01, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.654812 6 Li s 14 11.895384 1 Li s + 104 -2.273266 6 Li py 103 2.196587 6 Li px + 105 2.147119 6 Li pz 15 2.128851 1 Li px + 17 2.103379 1 Li pz 16 2.004860 1 Li py + 150 0.726877 8 H s 43 -0.697366 3 H s + + Vector 25 Occ=0.000000D+00 E=-3.069218D-02 + MO Center= -8.7D-03, -1.2D+00, -1.4D-02, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 4.438150 6 Li pz 17 -4.379227 1 Li pz + 103 -4.366299 6 Li px 15 4.311200 1 Li px + 74 2.997097 5 Li px 132 -2.969855 7 Li px + 134 -2.948953 7 Li pz 76 2.920949 5 Li pz + 101 0.332069 6 Li pz 13 -0.327843 1 Li pz + + Vector 26 Occ=0.000000D+00 E=-3.017900D-02 + MO Center= 5.9D-02, 1.7D+00, 5.4D-02, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.238708 1 Li s 73 -13.869330 5 Li s + 102 13.883450 6 Li s 131 -13.902153 7 Li s + 75 3.038633 5 Li py 133 3.026982 7 Li py + 104 2.149876 6 Li py 16 2.037063 1 Li py + 10 -1.128175 1 Li s 98 -1.116688 6 Li s + + Vector 27 Occ=0.000000D+00 E=-2.976796D-02 + MO Center= -7.8D-03, -5.1D-01, -1.0D-02, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -5.889027 1 Li py 14 5.723220 1 Li s + 102 -5.676415 6 Li s 104 5.633366 6 Li py + 103 3.664423 6 Li px 105 3.634483 6 Li pz + 15 3.462881 1 Li px 17 3.378960 1 Li pz + 74 -2.703053 5 Li px 132 -2.713749 7 Li px + + Vector 28 Occ=0.000000D+00 E=-2.937131D-02 + MO Center= 8.5D-03, 3.2D-01, 2.4D-02, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.800580 5 Li s 131 -18.767061 7 Li s + 76 4.272794 5 Li pz 132 -4.198633 7 Li px + 134 4.194452 7 Li pz 74 -4.134432 5 Li px + 133 -1.115439 7 Li py 75 1.065699 5 Li py + 69 -0.717692 5 Li s 127 0.717684 7 Li s + + Vector 29 Occ=0.000000D+00 E=-2.649192D-02 + MO Center= 2.1D-02, 1.4D+00, 2.7D-02, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -25.796914 5 Li s 131 -25.796938 7 Li s + 102 25.464070 6 Li s 14 25.087777 1 Li s + 75 4.979574 5 Li py 133 4.946763 7 Li py + 104 3.578826 6 Li py 16 3.514008 1 Li py + 134 3.338501 7 Li pz 74 3.263387 5 Li px + + Vector 30 Occ=0.000000D+00 E=-2.102154D-02 + MO Center= -7.8D-03, 2.5D-01, -6.4D-03, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 101.955423 1 Li s 102 -101.966812 6 Li s + 15 12.717224 1 Li px 17 12.544927 1 Li pz + 103 12.486721 6 Li px 105 12.251624 6 Li pz + 104 -7.025747 6 Li py 16 6.092545 1 Li py + 74 3.407999 5 Li px 132 3.411812 7 Li px + + Vector 31 Occ=0.000000D+00 E=-1.792878D-02 + MO Center= -4.0D-02, -3.3D+00, -5.8D-02, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 41.332986 6 Li s 14 40.274740 1 Li s + 73 -40.178718 5 Li s 131 -40.248906 7 Li s + 104 8.135848 6 Li py 16 7.753748 1 Li py + 75 5.673491 5 Li py 133 5.648827 7 Li py + 15 4.157420 1 Li px 17 4.137564 1 Li pz + + Vector 32 Occ=0.000000D+00 E=-1.754603D-02 + MO Center= -3.5D-02, -1.3D+00, -3.9D-02, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 43.316913 5 Li s 131 -43.264107 7 Li s + 75 -7.809840 5 Li py 133 7.760694 7 Li py + 17 5.141517 1 Li pz 105 5.103311 6 Li pz + 15 -5.062060 1 Li px 103 -5.013619 6 Li px + 134 4.333399 7 Li pz 74 -4.234421 5 Li px + + Vector 33 Occ=0.000000D+00 E=-1.209499D-02 + MO Center= -1.2D-02, 1.6D-01, -1.1D-02, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 38.091789 5 Li s 131 -38.084680 7 Li s + 134 6.727727 7 Li pz 74 -6.606535 5 Li px + 76 6.630636 5 Li pz 132 -6.539815 7 Li px + 75 -3.294978 5 Li py 133 3.226494 7 Li py + 69 2.346281 5 Li s 127 -2.346315 7 Li s + + Vector 34 Occ=0.000000D+00 E=-8.606691D-03 + MO Center= -5.6D-02, -4.6D-01, -5.8D-02, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.829240 1 Li s 102 -9.670379 6 Li s + 150 -6.371958 8 H s 43 6.266471 3 H s + 10 -3.869235 1 Li s 98 3.540315 6 Li s + 16 2.211197 1 Li py 104 -2.071073 6 Li py + 12 -1.426831 1 Li py 100 1.413032 6 Li py + + Vector 35 Occ=0.000000D+00 E=-5.034748D-03 + MO Center= 5.0D-04, 1.6D-01, 1.5D-03, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 3.752816 6 Li pz 17 -3.705102 1 Li pz + 103 -3.691744 6 Li px 15 3.642944 1 Li px + 74 2.897417 5 Li px 132 -2.846609 7 Li px + 134 -2.854958 7 Li pz 76 2.803712 5 Li pz + 101 -1.381693 6 Li pz 99 1.357428 6 Li px + + Vector 36 Occ=0.000000D+00 E=-4.729527D-03 + MO Center= 3.9D-02, 1.9D-01, 3.3D-02, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.752967 1 Li s 73 -21.226397 5 Li s + 131 -21.217445 7 Li s 102 20.718738 6 Li s + 98 -6.911080 6 Li s 10 -6.629437 1 Li s + 33 4.501050 2 H s 53 4.490543 4 H s + 104 4.061373 6 Li py 69 3.937466 5 Li s + + Vector 37 Occ=0.000000D+00 E=-3.409083D-03 + MO Center= 4.6D-02, 2.0D+00, 6.0D-02, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.760881 5 Li s 127 -7.771616 7 Li s + 33 4.064174 2 H s 53 -4.079056 4 H s + 71 -2.872137 5 Li py 129 2.850067 7 Li py + 130 2.344568 7 Li pz 70 -2.291840 5 Li px + 131 2.302954 7 Li s 73 -2.254159 5 Li s + + Vector 38 Occ=0.000000D+00 E=-9.828722D-04 + MO Center= 2.1D-04, 2.7D-01, 2.9D-03, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.456527 5 Li s 127 5.458255 7 Li s + 33 -2.975965 2 H s 53 -2.974836 4 H s + 14 2.939154 1 Li s 102 2.346712 6 Li s + 73 -2.319260 5 Li s 131 -2.327284 7 Li s + 43 -2.058606 3 H s 150 -1.968022 8 H s + + Vector 39 Occ=0.000000D+00 E= 8.245869D-04 + MO Center= -6.6D-03, -3.3D-01, -8.0D-03, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.114749 1 Li s 102 -12.141880 6 Li s + 16 -4.153245 1 Li py 103 3.907395 6 Li px + 104 3.855867 6 Li py 105 3.865417 6 Li pz + 15 3.767302 1 Li px 17 3.686235 1 Li pz + 98 2.298793 6 Li s 10 -2.164974 1 Li s + + Vector 40 Occ=0.000000D+00 E= 1.407629D-02 + MO Center= 5.2D-02, -2.3D-01, 5.0D-02, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 99.157142 1 Li s 102 -91.891184 6 Li s + 10 17.305275 1 Li s 98 -15.533844 6 Li s + 15 11.996174 1 Li px 17 11.842077 1 Li pz + 103 10.996804 6 Li px 105 10.787198 6 Li pz + 16 7.187736 1 Li py 104 -7.026929 6 Li py + + Vector 41 Occ=0.000000D+00 E= 1.435014D-02 + MO Center= -8.1D-02, -2.0D+00, -9.0D-02, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 38.987784 6 Li s 73 -22.269578 5 Li s + 131 -22.270145 7 Li s 98 7.871829 6 Li s + 69 -7.026921 5 Li s 127 -7.025987 7 Li s + 14 6.589573 1 Li s 104 4.602955 6 Li py + 103 -4.213364 6 Li px 105 -4.122998 6 Li pz + + Vector 42 Occ=0.000000D+00 E= 2.547460D-02 + MO Center= 3.4D-03, -4.1D-01, 1.6D-03, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.977191 6 Li pz 13 -0.966367 1 Li pz + 99 -0.961053 6 Li px 11 0.951488 1 Li px + 105 -0.905161 6 Li pz 17 0.898882 1 Li pz + 103 0.891447 6 Li px 15 -0.884192 1 Li px + 128 0.712016 7 Li px 72 -0.700977 5 Li pz + + Vector 43 Occ=0.000000D+00 E= 3.308610D-02 + MO Center= 1.2D-02, 1.2D+00, 1.6D-02, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 18.099072 5 Li s 131 -18.009089 7 Li s + 33 -4.046752 2 H s 53 4.033484 4 H s + 127 3.958735 7 Li s 69 -3.918897 5 Li s + 76 3.443298 5 Li pz 134 3.424720 7 Li pz + 74 -3.378094 5 Li px 132 -3.380899 7 Li px + + Vector 44 Occ=0.000000D+00 E= 3.349192D-02 + MO Center= 1.5D-02, 8.0D-01, 2.0D-02, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.538416 1 Li s 102 18.478534 6 Li s + 131 -18.363608 7 Li s 73 -18.271398 5 Li s + 69 -7.966071 5 Li s 127 -7.943926 7 Li s + 98 5.237255 6 Li s 10 5.157606 1 Li s + 104 3.307267 6 Li py 16 3.226255 1 Li py + + Vector 45 Occ=0.000000D+00 E= 3.760289D-02 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 36.369659 1 Li s 102 -36.226757 6 Li s + 10 8.931985 1 Li s 98 -8.936438 6 Li s + 15 4.019397 1 Li px 17 3.964443 1 Li pz + 103 3.932009 6 Li px 105 3.861311 6 Li pz + 11 3.143085 1 Li px 13 3.104295 1 Li pz + + Vector 46 Occ=0.000000D+00 E= 4.372847D-02 + MO Center= 9.8D-03, 2.2D-01, 6.1D-03, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.745183 5 Li s 131 -27.744500 7 Li s + 33 -6.121774 2 H s 53 6.125711 4 H s + 75 -4.187235 5 Li py 133 4.154516 7 Li py + 134 3.212182 7 Li pz 74 -3.142934 5 Li px + 76 3.024582 5 Li pz 132 -2.995468 7 Li px + + Vector 47 Occ=0.000000D+00 E= 4.552700D-02 + MO Center= 1.6D-02, 9.6D-01, 2.6D-02, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -4.859120 7 Li s 73 -4.823703 5 Li s + 14 4.661329 1 Li s 102 4.463823 6 Li s + 43 3.988183 3 H s 150 3.845767 8 H s + 129 -1.960029 7 Li py 71 -1.948113 5 Li py + 98 -1.828904 6 Li s 10 -1.749537 1 Li s + + Vector 48 Occ=0.000000D+00 E= 5.384492D-02 + MO Center= 1.0D-02, 2.0D-01, 1.1D-02, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 10.590303 5 Li s 127 10.589779 7 Li s + 102 -7.932825 6 Li s 14 -7.081572 1 Li s + 73 6.199304 5 Li s 131 6.196552 7 Li s + 43 -3.174110 3 H s 150 -3.114268 8 H s + 33 -2.822675 2 H s 53 -2.822896 4 H s + + Vector 49 Occ=0.000000D+00 E= 6.661501D-02 + MO Center= -7.4D-02, -2.0D+00, -8.3D-02, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 9.895030 5 Li s 131 -9.892156 7 Li s + 69 -8.061852 5 Li s 127 8.060400 7 Li s + 33 3.265815 2 H s 53 -3.267369 4 H s + 13 -2.498052 1 Li pz 11 2.459083 1 Li px + 101 -2.427065 6 Li pz 99 2.388409 6 Li px + + Vector 50 Occ=0.000000D+00 E= 7.055872D-02 + MO Center= 3.2D-02, -1.7D-01, 2.4D-02, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.260486 6 Li pz 103 -2.210610 6 Li px + 17 -2.171892 1 Li pz 101 -2.165574 6 Li pz + 15 2.151506 1 Li px 99 2.115162 6 Li px + 13 2.060398 1 Li pz 11 -2.043244 1 Li px + 132 -1.684615 7 Li px 74 1.662695 5 Li px + + Vector 51 Occ=0.000000D+00 E= 7.072964D-02 + MO Center= -2.6D-02, -2.2D-01, -1.9D-02, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.006474 1 Li s 102 -29.792340 6 Li s + 10 -21.286886 1 Li s 98 21.231959 6 Li s + 11 -3.567743 1 Li px 13 -3.536939 1 Li pz + 100 3.548967 6 Li py 99 -3.478091 6 Li px + 101 -3.395141 6 Li pz 12 -3.308929 1 Li py + + Vector 52 Occ=0.000000D+00 E= 7.623861D-02 + MO Center= -8.5D-03, -9.1D-01, -1.2D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.459449 2 H s 53 8.460218 4 H s + 102 -6.247945 6 Li s 73 5.796425 5 Li s + 131 5.784933 7 Li s 14 -5.593672 1 Li s + 69 -2.940100 5 Li s 127 -2.937374 7 Li s + 67 1.730605 5 Li py 125 1.730966 7 Li py + + Vector 53 Occ=0.000000D+00 E= 7.889334D-02 + MO Center= -2.1D-02, -4.2D-01, -2.2D-02, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 21.774144 6 Li s 73 -20.991836 5 Li s + 131 -21.002799 7 Li s 14 20.396852 1 Li s + 69 19.272201 5 Li s 127 19.275340 7 Li s + 98 -18.862859 6 Li s 10 -17.826170 1 Li s + 43 -6.778469 3 H s 150 -6.734381 8 H s + + Vector 54 Occ=0.000000D+00 E= 8.023217D-02 + MO Center= -7.8D-03, -1.1D+00, -1.3D-02, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 17.079072 1 Li s 102 -15.133176 6 Li s + 10 -10.418772 1 Li s 98 8.698772 6 Li s + 43 -3.398863 3 H s 15 3.120450 1 Li px + 17 3.064828 1 Li pz 103 3.007602 6 Li px + 105 2.967896 6 Li pz 11 -2.941312 1 Li px + + Vector 55 Occ=0.000000D+00 E= 8.208253D-02 + MO Center= -9.2D-04, -1.1D-01, -2.6D-03, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.606733 5 Li s 131 -16.593929 7 Li s + 33 2.831575 2 H s 53 -2.840323 4 H s + 134 2.697778 7 Li pz 74 -2.650993 5 Li px + 76 2.643388 5 Li pz 132 -2.604655 7 Li px + 69 -1.753116 5 Li s 127 1.738571 7 Li s + + Vector 56 Occ=0.000000D+00 E= 9.784921D-02 + MO Center= 9.6D-03, 7.9D-01, 1.5D-02, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 13.770038 5 Li s 131 -13.763269 7 Li s + 69 -8.056065 5 Li s 127 8.068020 7 Li s + 33 -4.791006 2 H s 53 4.788050 4 H s + 71 2.548490 5 Li py 129 -2.533140 7 Li py + 134 2.101314 7 Li pz 74 -2.059519 5 Li px + + Vector 57 Occ=0.000000D+00 E= 1.010473D-01 + MO Center= 8.6D-03, 1.0D+00, 1.4D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 9.600625 3 H s 150 -9.374034 8 H s + 14 6.719748 1 Li s 102 -6.527508 6 Li s + 149 2.514301 8 H s 42 -2.470161 3 H s + 98 1.921874 6 Li s 10 -1.515134 1 Li s + 15 1.302511 1 Li px 70 1.291838 5 Li px + + Vector 58 Occ=0.000000D+00 E= 1.095790D-01 + MO Center= 1.9D-02, -1.5D-01, 1.7D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -10.291950 5 Li s 127 -10.285552 7 Li s + 14 9.697035 1 Li s 102 9.286760 6 Li s + 73 -9.136552 5 Li s 131 -9.141302 7 Li s + 33 5.706195 2 H s 53 5.709260 4 H s + 150 4.550550 8 H s 43 4.486915 3 H s + + Vector 59 Occ=0.000000D+00 E= 1.302753D-01 + MO Center= -1.5D-02, -3.8D-01, -1.7D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -46.220286 6 Li s 14 45.965588 1 Li s + 10 9.831523 1 Li s 98 -9.799891 6 Li s + 15 5.404676 1 Li px 17 5.335698 1 Li pz + 103 5.310652 6 Li px 105 5.207621 6 Li pz + 104 -3.752878 6 Li py 6 -3.420048 1 Li s + + Vector 60 Occ=0.000000D+00 E= 1.451782D-01 + MO Center= 2.7D-03, -8.5D-02, 2.6D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.002725 1 Li s 73 -4.717062 5 Li s + 131 -4.717580 7 Li s 102 4.502857 6 Li s + 65 2.373987 5 Li s 123 2.374407 7 Li s + 96 -2.346773 6 Li py 8 -2.286637 1 Li py + 126 -2.106163 7 Li pz 66 -2.068839 5 Li px + + Vector 61 Occ=0.000000D+00 E= 1.784782D-01 + MO Center= -6.9D-03, -6.0D-01, -9.7D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.885762 6 Li s 14 8.484169 1 Li s + 73 -8.419014 5 Li s 131 -8.422964 7 Li s + 69 -4.948008 5 Li s 127 -4.946998 7 Li s + 98 3.914288 6 Li s 10 3.770928 1 Li s + 100 2.326670 6 Li py 12 2.224049 1 Li py + + Vector 62 Occ=0.000000D+00 E= 1.913821D-01 + MO Center= 8.4D-03, 4.9D-01, 1.1D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.843004 5 Li dxy 145 -0.833236 7 Li dyz + 142 -0.821968 7 Li dxy 87 0.804446 5 Li dyz + 88 0.390502 5 Li dzz 141 -0.386866 7 Li dxx + 83 -0.352455 5 Li dxx 146 0.348656 7 Li dzz + 97 -0.303653 6 Li pz 9 0.300266 1 Li pz + + Vector 63 Occ=0.000000D+00 E= 2.072625D-01 + MO Center= -2.3D-02, -6.4D-01, -2.5D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.682018 6 Li s 14 3.645373 1 Li s + 42 2.598009 3 H s 149 -2.578934 8 H s + 98 2.461023 6 Li s 10 -2.307078 1 Li s + 150 -1.036156 8 H s 43 1.019561 3 H s + 27 -0.759557 1 Li dyy 114 0.755595 6 Li dxz + + Vector 64 Occ=0.000000D+00 E= 2.118871D-01 + MO Center= 2.8D-03, 3.3D-01, 4.4D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.496381 5 Li s 131 -4.497535 7 Li s + 33 -3.944419 2 H s 53 3.946504 4 H s + 65 -0.931641 5 Li s 123 0.931012 7 Li s + 67 0.904564 5 Li py 125 -0.902483 7 Li py + 144 0.882743 7 Li dyy 86 -0.878162 5 Li dyy + + Vector 65 Occ=0.000000D+00 E= 2.187349D-01 + MO Center= -1.4D-02, -3.9D-01, -1.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.639414 1 Li dyz 25 -0.624957 1 Li dxy + 9 -0.583276 1 Li pz 116 -0.581103 6 Li dyz + 7 0.574664 1 Li px 113 0.576009 6 Li dxy + 97 0.568327 6 Li pz 95 -0.559462 6 Li px + 83 -0.495831 5 Li dxx 88 0.495216 5 Li dzz + + Vector 66 Occ=0.000000D+00 E= 2.336969D-01 + MO Center= -8.9D-04, -5.2D-01, -3.6D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.518028 5 Li s 131 -7.519991 7 Li s + 33 -5.380731 2 H s 53 5.387086 4 H s + 32 -2.070956 2 H s 52 2.077640 4 H s + 69 -1.818946 5 Li s 127 1.821452 7 Li s + 65 -1.645344 5 Li s 123 1.643658 7 Li s + + Vector 67 Occ=0.000000D+00 E= 2.442571D-01 + MO Center= 1.3D-02, -3.8D-01, 1.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.390714 1 Li s 98 6.394111 6 Li s + 32 -5.888119 2 H s 52 -5.886632 4 H s + 69 -4.712078 5 Li s 127 -4.708319 7 Li s + 33 -3.150814 2 H s 53 -3.148588 4 H s + 125 -2.314466 7 Li py 67 -2.298859 5 Li py + + Vector 68 Occ=0.000000D+00 E= 2.594624D-01 + MO Center= -4.7D-03, -6.2D-02, -4.9D-03, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.278492 1 Li s 73 -8.200392 5 Li s + 131 -8.201761 7 Li s 102 8.041806 6 Li s + 65 3.402352 5 Li s 123 3.402974 7 Li s + 126 -2.617911 7 Li pz 66 -2.565675 5 Li px + 96 -2.537389 6 Li py 68 2.523792 5 Li pz + + Vector 69 Occ=0.000000D+00 E= 2.689417D-01 + MO Center= -2.0D-02, -9.4D-01, -2.4D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 30.814718 1 Li s 102 -30.868717 6 Li s + 6 -7.605045 1 Li s 94 7.600540 6 Li s + 7 -6.016849 1 Li px 9 -5.929571 1 Li pz + 95 -5.951318 6 Li px 97 -5.845430 6 Li pz + 15 3.404214 1 Li px 17 3.361054 1 Li pz + + Vector 70 Occ=0.000000D+00 E= 2.716083D-01 + MO Center= -2.2D-03, 1.0D-01, -1.6D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.984286 5 Li s 127 6.984446 7 Li s + 10 -3.110925 1 Li s 98 -2.996418 6 Li s + 33 -2.605990 2 H s 53 -2.606889 4 H s + 43 -2.406290 3 H s 150 -2.318404 8 H s + 102 -1.925078 6 Li s 32 -1.759291 2 H s + + Vector 71 Occ=0.000000D+00 E= 2.823294D-01 + MO Center= 7.2D-05, 7.8D-01, 3.9D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 5.815150 5 Li s 131 -5.817298 7 Li s + 69 4.008828 5 Li s 127 -4.009264 7 Li s + 33 -2.015741 2 H s 53 2.014875 4 H s + 72 1.692303 5 Li pz 128 -1.667712 7 Li px + 130 1.622642 7 Li pz 70 -1.594147 5 Li px + + Vector 72 Occ=0.000000D+00 E= 2.840124D-01 + MO Center= 3.8D-03, -6.5D-01, 5.6D-04, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.032534 1 Li dxx 29 -1.031269 1 Li dzz + 112 1.028280 6 Li dxx 117 -1.029537 6 Li dzz + 73 0.589682 5 Li s 131 -0.591442 7 Li s + 70 -0.548393 5 Li px 130 0.545674 7 Li pz + 127 -0.405516 7 Li s 69 0.402932 5 Li s + + Vector 73 Occ=0.000000D+00 E= 3.021204D-01 + MO Center= 1.2D-04, 5.7D-01, 3.0D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.640618 1 Li s 73 -7.232356 5 Li s + 131 -7.231031 7 Li s 102 6.427602 6 Li s + 65 4.255863 5 Li s 123 4.255467 7 Li s + 96 -3.496467 6 Li py 8 -3.442518 1 Li py + 33 -3.305852 2 H s 53 -3.307471 4 H s + + Vector 74 Occ=0.000000D+00 E= 3.119969D-01 + MO Center= 1.8D-02, 1.1D-01, 1.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -18.181138 6 Li s 14 17.619208 1 Li s + 94 3.578456 6 Li s 6 -3.379426 1 Li s + 95 -3.145389 6 Li px 97 -3.092295 6 Li pz + 7 -3.063039 1 Li px 9 -3.015384 1 Li pz + 26 -2.313739 1 Li dxz 114 2.310155 6 Li dxz + + Vector 75 Occ=0.000000D+00 E= 3.241164D-01 + MO Center= -2.1D-02, -2.5D-01, -2.2D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -15.017412 6 Li s 14 14.890845 1 Li s + 98 7.425038 6 Li s 10 -7.308247 1 Li s + 149 -2.664219 8 H s 42 2.586696 3 H s + 6 -2.473666 1 Li s 7 -2.408914 1 Li px + 95 -2.397240 6 Li px 9 -2.375455 1 Li pz + + Vector 76 Occ=0.000000D+00 E= 3.337113D-01 + MO Center= -4.7D-03, -2.8D-01, -5.6D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 10.886907 5 Li s 131 -10.887941 7 Li s + 97 -3.000520 6 Li pz 9 -2.977427 1 Li pz + 95 2.951752 6 Li px 7 2.928562 1 Li px + 32 2.445319 2 H s 52 -2.445173 4 H s + 67 2.290247 5 Li py 125 -2.268625 7 Li py + + Vector 77 Occ=0.000000D+00 E= 3.357859D-01 + MO Center= 1.1D-02, -6.0D-02, 1.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.640266 1 Li s 73 -5.220257 5 Li s + 131 -5.221681 7 Li s 102 5.026550 6 Li s + 69 4.572971 5 Li s 127 4.575617 7 Li s + 10 -4.049510 1 Li s 98 -3.626275 6 Li s + 43 -3.442811 3 H s 150 -3.267363 8 H s + + Vector 78 Occ=0.000000D+00 E= 3.496875D-01 + MO Center= 1.0D-02, 9.2D-01, 1.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.884527 5 Li s 131 -6.887842 7 Li s + 32 -5.850063 2 H s 52 5.849791 4 H s + 67 3.900885 5 Li py 125 -3.894999 7 Li py + 65 -3.716560 5 Li s 123 3.716531 7 Li s + 69 -2.375613 5 Li s 127 2.373501 7 Li s + + Vector 79 Occ=0.000000D+00 E= 3.652265D-01 + MO Center= -2.9D-02, -4.6D-01, -3.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.866769 5 Li s 131 -7.821876 7 Li s + 69 -3.813459 5 Li s 127 3.818084 7 Li s + 65 -2.448930 5 Li s 123 2.449204 7 Li s + 68 -1.822794 5 Li pz 124 1.800189 7 Li px + 126 -1.800205 7 Li pz 66 1.766781 5 Li px + + Vector 80 Occ=0.000000D+00 E= 3.666158D-01 + MO Center= 2.2D-03, -2.6D-01, 3.7D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 8.308943 6 Li s 14 8.069990 1 Li s + 73 -7.948139 5 Li s 131 -7.978543 7 Li s + 33 3.411837 2 H s 53 3.407816 4 H s + 32 -3.095080 2 H s 52 -3.099302 4 H s + 67 -2.669603 5 Li py 98 -2.677739 6 Li s + + Vector 81 Occ=0.000000D+00 E= 3.732565D-01 + MO Center= 1.0D-02, -6.1D-01, 7.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 -1.222632 6 Li pz 99 1.203953 6 Li px + 13 1.179450 1 Li pz 11 -1.161563 1 Li px + 9 -1.143913 1 Li pz 7 1.129434 1 Li px + 97 1.068367 6 Li pz 95 -1.054573 6 Li px + 105 0.991692 6 Li pz 103 -0.974793 6 Li px + + Vector 82 Occ=0.000000D+00 E= 3.738700D-01 + MO Center= 1.3D-02, 5.4D-01, 1.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 7.202057 6 Li s 14 7.091572 1 Li s + 73 -6.891622 5 Li s 131 -6.902160 7 Li s + 42 2.863285 3 H s 149 2.846689 8 H s + 67 -2.014879 5 Li py 125 -2.021661 7 Li py + 6 -1.656251 1 Li s 94 -1.634926 6 Li s + + Vector 83 Occ=0.000000D+00 E= 3.873564D-01 + MO Center= -1.2D-02, -2.3D-01, -1.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 12.426329 1 Li s 102 -12.352341 6 Li s + 10 2.205355 1 Li s 98 -2.136509 6 Li s + 15 1.977181 1 Li px 103 1.976992 6 Li px + 17 1.944504 1 Li pz 105 1.947323 6 Li pz + 12 1.759724 1 Li py 100 -1.743593 6 Li py + + Vector 84 Occ=0.000000D+00 E= 3.963573D-01 + MO Center= -8.7D-03, -3.9D-01, -1.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.276758 2 H s 53 3.278172 4 H s + 6 2.375849 1 Li s 94 2.345650 6 Li s + 102 -2.249255 6 Li s 14 -1.978462 1 Li s + 73 1.777857 5 Li s 131 1.774928 7 Li s + 24 -1.362962 1 Li dxx 29 -1.368157 1 Li dzz + + Vector 85 Occ=0.000000D+00 E= 4.011192D-01 + MO Center= -2.2D-02, -1.2D+00, -2.7D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.938017 1 Li s 98 -9.950408 6 Li s + 11 2.600297 1 Li px 99 2.579981 6 Li px + 8 2.553940 1 Li py 13 2.558213 1 Li pz + 101 2.538207 6 Li pz 96 -2.478705 6 Li py + 94 -2.256192 6 Li s 6 2.195571 1 Li s + + Vector 86 Occ=0.000000D+00 E= 4.103657D-01 + MO Center= -5.6D-03, -2.1D-01, -5.9D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.021405 2 H s 52 -6.024606 4 H s + 33 -2.358201 2 H s 53 2.355980 4 H s + 9 -2.226325 1 Li pz 7 2.191472 1 Li px + 97 -2.192600 6 Li pz 95 2.156740 6 Li px + 73 1.561737 5 Li s 131 -1.559783 7 Li s + + Vector 87 Occ=0.000000D+00 E= 4.218366D-01 + MO Center= 8.1D-03, 5.8D-01, 1.1D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.763874 5 Li px 124 -1.740067 7 Li px + 126 -1.735491 7 Li pz 68 1.711674 5 Li pz + 116 1.241178 6 Li dyz 113 -1.220495 6 Li dxy + 28 -1.213523 1 Li dyz 25 1.195423 1 Li dxy + 97 1.193765 6 Li pz 95 -1.174544 6 Li px + + Vector 88 Occ=0.000000D+00 E= 4.293415D-01 + MO Center= -1.1D-02, -4.3D-01, -1.4D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.817278 2 H s 52 -4.828736 4 H s + 73 -3.743341 5 Li s 131 3.753347 7 Li s + 33 3.383269 2 H s 53 -3.382331 4 H s + 67 -2.122593 5 Li py 125 2.116098 7 Li py + 86 1.678211 5 Li dyy 144 -1.664304 7 Li dyy + + Vector 89 Occ=0.000000D+00 E= 4.327102D-01 + MO Center= 1.4D-01, -4.7D-02, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 4.039076 8 H s 14 3.516388 1 Li s + 42 -3.295326 3 H s 102 -2.977221 6 Li s + 98 -2.598986 6 Li s 69 2.000921 5 Li s + 127 1.998065 7 Li s 150 -1.940094 8 H s + 66 -1.804695 5 Li px 126 -1.779249 7 Li pz + + Vector 90 Occ=0.000000D+00 E= 4.337903D-01 + MO Center= -1.2D-01, 4.8D-01, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.330578 5 Li s 127 11.327699 7 Li s + 10 -7.298325 1 Li s 98 -6.850231 6 Li s + 43 -5.490450 3 H s 150 -4.980262 8 H s + 42 2.494467 3 H s 130 -2.451653 7 Li pz + 70 -2.410088 5 Li px 12 -2.191264 1 Li py + + Vector 91 Occ=0.000000D+00 E= 4.501955D-01 + MO Center= -2.0D-02, -6.8D-01, -2.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.274131 1 Li pz 97 3.270919 6 Li pz + 7 3.223283 1 Li px 95 -3.220115 6 Li px + 116 2.166471 6 Li dyz 113 -2.116116 6 Li dxy + 28 -2.058956 1 Li dyz 25 2.041185 1 Li dxy + 142 1.684383 7 Li dxy 84 -1.655712 5 Li dxy + + Vector 92 Occ=0.000000D+00 E= 4.537341D-01 + MO Center= -5.9D-03, -3.3D-01, -7.3D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.339268 3 H s 149 2.221811 8 H s + 8 2.019631 1 Li py 96 2.016649 6 Li py + 68 -1.935536 5 Li pz 124 -1.909826 7 Li px + 126 1.914356 7 Li pz 66 1.887212 5 Li px + 88 -1.698619 5 Li dzz 141 -1.685122 7 Li dxx + + Vector 93 Occ=0.000000D+00 E= 4.673012D-01 + MO Center= 4.2D-03, -2.2D-01, 3.0D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.466021 5 Li s 131 -4.463827 7 Li s + 32 3.773926 2 H s 52 -3.773920 4 H s + 67 -3.496212 5 Li py 125 3.481054 7 Li py + 69 -2.995582 5 Li s 127 2.993255 7 Li s + 86 2.519390 5 Li dyy 144 -2.507794 7 Li dyy + + Vector 94 Occ=0.000000D+00 E= 4.817146D-01 + MO Center= -2.7D-02, -7.1D-01, -3.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.723373 2 H s 52 4.727589 4 H s + 10 3.785210 1 Li s 33 -3.690755 2 H s + 53 -3.689933 4 H s 98 3.668269 6 Li s + 102 -2.453463 6 Li s 14 -2.318741 1 Li s + 73 2.311778 5 Li s 131 2.312297 7 Li s + + Vector 95 Occ=0.000000D+00 E= 4.883144D-01 + MO Center= -4.7D-03, -2.7D-01, -5.8D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.319144 1 Li py 96 -4.278103 6 Li py + 14 -3.782230 1 Li s 102 3.712383 6 Li s + 43 2.851982 3 H s 150 -2.696076 8 H s + 114 2.609220 6 Li dxz 115 -2.471515 6 Li dyy + 26 -2.446021 1 Li dxz 27 2.317112 1 Li dyy + + Vector 96 Occ=0.000000D+00 E= 5.373172D-01 + MO Center= 8.0D-02, 5.1D-01, 8.1D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 4.739593 3 H s 149 -4.698778 8 H s + 150 4.326399 8 H s 94 4.158403 6 Li s + 95 -4.137359 6 Li px 97 -4.066958 6 Li pz + 43 -4.004472 3 H s 6 -3.913285 1 Li s + 7 -3.709326 1 Li px 9 -3.648416 1 Li pz + + Vector 97 Occ=0.000000D+00 E= 5.396157D-01 + MO Center= -5.5D-02, 3.9D-01, -5.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.120189 1 Li s 73 -4.967479 5 Li s + 131 -4.966660 7 Li s 102 4.810477 6 Li s + 67 -3.849588 5 Li py 125 -3.818941 7 Li py + 96 -3.595631 6 Li py 8 -3.383121 1 Li py + 68 3.030504 5 Li pz 124 3.001988 7 Li px + + Vector 98 Occ=0.000000D+00 E= 5.983086D-01 + MO Center= -2.3D-03, -2.2D-01, -3.2D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 21.167536 1 Li s 102 -20.951077 6 Li s + 7 -5.640483 1 Li px 9 -5.562616 1 Li pz + 95 -5.499742 6 Li px 97 -5.399010 6 Li pz + 6 -4.779537 1 Li s 94 4.762073 6 Li s + 10 3.252240 1 Li s 98 -3.253979 6 Li s + + Vector 99 Occ=0.000000D+00 E= 6.343429D-01 + MO Center= 6.2D-03, 4.1D-01, 8.3D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.838294 5 Li s 131 -11.843555 7 Li s + 126 -4.123613 7 Li pz 66 4.040644 5 Li px + 68 -3.963860 5 Li pz 124 3.917872 7 Li px + 67 3.573480 5 Li py 125 -3.533370 7 Li py + 143 -2.815663 7 Li dxz 85 2.799556 5 Li dxz + + Vector 100 Occ=0.000000D+00 E= 6.711957D-01 + MO Center= -2.0D-03, -5.2D-02, -2.1D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 8.947895 1 Li s 102 8.960421 6 Li s + 73 -8.740775 5 Li s 131 -8.735963 7 Li s + 65 4.318052 5 Li s 123 4.318844 7 Li s + 96 -3.778459 6 Li py 8 -3.614507 1 Li py + 126 -2.899811 7 Li pz 66 -2.851113 5 Li px + + Vector 101 Occ=0.000000D+00 E= 8.075351D-01 + MO Center= 2.5D-02, 9.7D-01, 3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.795298 2 H s 52 -3.797367 4 H s + 67 -2.535137 5 Li py 125 2.522664 7 Li py + 73 -2.185444 5 Li s 131 2.184338 7 Li s + 86 1.635761 5 Li dyy 144 -1.620183 7 Li dyy + 145 -1.598149 7 Li dyz 84 1.566640 5 Li dxy + + Vector 102 Occ=0.000000D+00 E= 8.349467D-01 + MO Center= 4.1D-03, 1.4D-01, 5.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.975964 1 Li s 94 2.954070 6 Li s + 42 2.769776 3 H s 149 2.680172 8 H s + 32 -1.765245 2 H s 52 -1.765364 4 H s + 68 -1.745510 5 Li pz 126 1.742466 7 Li pz + 102 1.728784 6 Li s 66 1.717367 5 Li px + + Vector 103 Occ=0.000000D+00 E= 8.559610D-01 + MO Center= -2.3D-02, -2.8D-01, -2.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.998157 1 Li pz 7 0.982437 1 Li px + 97 0.982867 6 Li pz 95 -0.967794 6 Li px + 24 0.849980 1 Li dxx 29 -0.852931 1 Li dzz + 112 0.787856 6 Li dxx 117 -0.784159 6 Li dzz + 116 0.672664 6 Li dyz 113 -0.654179 6 Li dxy + + Vector 104 Occ=0.000000D+00 E= 8.638526D-01 + MO Center= 7.1D-03, -6.4D-01, 4.1D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.358537 2 H s 52 -2.358361 4 H s + 97 -0.849017 6 Li pz 95 0.835556 6 Li px + 69 0.792909 5 Li s 127 -0.792028 7 Li s + 9 -0.774349 1 Li pz 7 0.762235 1 Li px + 112 -0.715121 6 Li dxx 117 0.714362 6 Li dzz + + Vector 105 Occ=0.000000D+00 E= 8.733519D-01 + MO Center= -1.0D-02, -6.8D-01, -1.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -2.208005 6 Li s 10 2.150461 1 Li s + 102 1.443568 6 Li s 94 1.435172 6 Li s + 6 -1.423031 1 Li s 14 -1.390097 1 Li s + 43 -1.331049 3 H s 150 1.318150 8 H s + 115 -1.072356 6 Li dyy 27 1.027568 1 Li dyy + + Vector 106 Occ=0.000000D+00 E= 9.140818D-01 + MO Center= 1.1D-02, 6.6D-01, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.671210 3 H pz 156 0.667611 8 H pz + 47 0.659886 3 H px 154 -0.656185 8 H px + 24 -0.627386 1 Li dxx 29 0.629637 1 Li dzz + 9 0.600391 1 Li pz 112 -0.596118 6 Li dxx + 117 0.596092 6 Li dzz 7 -0.589998 1 Li px + + Vector 107 Occ=0.000000D+00 E= 9.595214D-01 + MO Center= 2.1D-02, 9.6D-01, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 2.716060 6 Li s 14 2.680783 1 Li s + 73 -2.663331 5 Li s 131 -2.661465 7 Li s + 43 -1.674278 3 H s 150 -1.610256 8 H s + 33 1.377566 2 H s 53 1.363099 4 H s + 126 -1.090640 7 Li pz 8 -1.083939 1 Li py + + Vector 108 Occ=0.000000D+00 E= 9.657948D-01 + MO Center= -6.3D-03, -2.8D-01, -8.3D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.562427 2 H s 52 -4.572971 4 H s + 65 2.111314 5 Li s 123 -2.110110 7 Li s + 53 1.837986 4 H s 33 -1.824088 2 H s + 67 -1.268292 5 Li py 125 1.254285 7 Li py + 85 -1.228997 5 Li dxz 143 1.233007 7 Li dxz + + Vector 109 Occ=0.000000D+00 E= 9.838944D-01 + MO Center= -9.4D-03, -4.6D-01, -1.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.316063 5 Li s 127 -2.315387 7 Li s + 6 2.134019 1 Li s 94 2.101556 6 Li s + 14 -1.372136 1 Li s 73 1.272401 5 Li s + 131 1.272961 7 Li s 33 1.209385 2 H s + 53 1.205519 4 H s 98 1.110006 6 Li s + + Vector 110 Occ=0.000000D+00 E= 1.010928D+00 + MO Center= 2.5D-02, 1.1D+00, 3.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -12.024279 6 Li s 14 11.931204 1 Li s + 42 2.937581 3 H s 149 -2.880827 8 H s + 7 -2.068001 1 Li px 9 -2.041941 1 Li pz + 95 -2.018180 6 Li px 97 -1.978380 6 Li pz + 96 1.571385 6 Li py 15 1.429415 1 Li px + + Vector 111 Occ=0.000000D+00 E= 1.081978D+00 + MO Center= 4.1D-03, 3.4D-02, 4.1D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.535508 2 H s 52 4.536417 4 H s + 65 -3.854931 5 Li s 123 -3.853878 7 Li s + 69 2.283249 5 Li s 127 2.283484 7 Li s + 10 -2.200253 1 Li s 98 -2.201672 6 Li s + 149 1.739750 8 H s 42 1.719379 3 H s + + Vector 112 Occ=0.000000D+00 E= 1.103313D+00 + MO Center= -1.4D-02, -8.4D-01, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.659184 5 Li s 127 1.659483 7 Li s + 98 -1.311373 6 Li s 10 -1.300908 1 Li s + 108 -1.211158 6 Li dxz 20 -1.188663 1 Li dxz + 43 -0.955435 3 H s 26 0.932622 1 Li dxz + 114 0.926690 6 Li dxz 150 -0.927085 8 H s + + Vector 113 Occ=0.000000D+00 E= 1.147201D+00 + MO Center= 8.8D-03, 4.1D-01, 1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.664008 1 Li s 102 -7.666259 6 Li s + 6 2.846320 1 Li s 94 -2.715192 6 Li s + 41 2.479667 3 H s 148 -2.479360 8 H s + 10 1.795245 1 Li s 98 -1.691182 6 Li s + 24 -1.333185 1 Li dxx 27 -1.325150 1 Li dyy + + Vector 114 Occ=0.000000D+00 E= 1.159010D+00 + MO Center= -7.7D-03, -6.7D-01, -1.0D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.726488 1 Li dyz 19 0.711511 1 Li dxy + 110 0.704241 6 Li dyz 107 -0.696938 6 Li dxy + 28 0.512941 1 Li dyz 116 -0.508142 6 Li dyz + 25 -0.503467 1 Li dxy 113 0.501756 6 Li dxy + 136 -0.472492 7 Li dxy 81 0.466657 5 Li dyz + + Vector 115 Occ=0.000000D+00 E= 1.169884D+00 + MO Center= 6.8D-03, -9.6D-03, 5.5D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.185968 6 Li s 6 4.042039 1 Li s + 14 -3.640787 1 Li s 73 3.344830 5 Li s + 131 3.342316 7 Li s 102 -3.048399 6 Li s + 65 -3.006270 5 Li s 123 -3.000753 7 Li s + 98 2.768824 6 Li s 10 2.617890 1 Li s + + Vector 116 Occ=0.000000D+00 E= 1.175333D+00 + MO Center= -9.4D-03, 8.1D-02, -7.8D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 4.850765 5 Li s 123 -4.853909 7 Li s + 69 2.619921 5 Li s 127 -2.622322 7 Li s + 73 -2.277907 5 Li s 131 2.281287 7 Li s + 141 1.284683 7 Li dxx 88 -1.276211 5 Li dzz + 83 -1.260190 5 Li dxx 146 1.246747 7 Li dzz + + Vector 117 Occ=0.000000D+00 E= 1.181300D+00 + MO Center= -3.1D-03, 3.9D-01, -1.4D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -4.580190 6 Li s 14 4.309161 1 Li s + 10 2.443243 1 Li s 98 -2.324170 6 Li s + 6 1.472144 1 Li s 148 1.331631 8 H s + 41 -1.320688 3 H s 94 -1.286147 6 Li s + 27 -1.015174 1 Li dyy 115 1.015266 6 Li dyy + + Vector 118 Occ=0.000000D+00 E= 1.216123D+00 + MO Center= -1.3D-03, -1.4D-01, -1.8D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.048193 6 Li dyz 97 -1.023558 6 Li pz + 113 1.027334 6 Li dxy 95 1.007015 6 Li px + 28 0.984040 1 Li dyz 25 -0.973239 1 Li dxy + 9 0.947034 1 Li pz 7 -0.932771 1 Li px + 142 -0.893603 7 Li dxy 87 0.884793 5 Li dyz + + Vector 119 Occ=0.000000D+00 E= 1.218473D+00 + MO Center= 5.4D-03, 1.6D-01, 6.3D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.807437 2 H s 53 -1.809728 4 H s + 32 1.425585 2 H s 52 -1.427310 4 H s + 126 -1.183568 7 Li pz 66 1.163393 5 Li px + 68 -1.120266 5 Li pz 124 1.103408 7 Li px + 143 -1.058982 7 Li dxz 85 1.053570 5 Li dxz + + Vector 120 Occ=0.000000D+00 E= 1.247641D+00 + MO Center= -1.9D-02, -9.2D-01, -2.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -7.181470 6 Li s 14 7.113491 1 Li s + 6 -3.996144 1 Li s 94 4.004487 6 Li s + 10 -3.006565 1 Li s 98 2.987637 6 Li s + 7 -1.843088 1 Li px 9 -1.821444 1 Li pz + 95 -1.768780 6 Li px 97 -1.731513 6 Li pz + + Vector 121 Occ=0.000000D+00 E= 1.254385D+00 + MO Center= 1.3D-02, 4.5D-01, 1.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.059448 5 Li s 127 5.058968 7 Li s + 65 2.941967 5 Li s 123 2.942437 7 Li s + 43 -2.687846 3 H s 98 -2.657706 6 Li s + 150 -2.640935 8 H s 10 -2.538993 1 Li s + 32 2.438665 2 H s 52 2.439168 4 H s + + Vector 122 Occ=0.000000D+00 E= 1.290656D+00 + MO Center= -1.3D-02, -1.6D-01, -1.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.322003 2 H s 53 2.321829 4 H s + 14 1.831036 1 Li s 10 -1.754261 1 Li s + 98 -1.691672 6 Li s 73 -1.636904 5 Li s + 131 -1.637723 7 Li s 102 1.447480 6 Li s + 32 -1.294545 2 H s 52 -1.294004 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.304532D+00 + MO Center= 5.0D-02, 8.0D-01, 5.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -0.614803 8 H pz 77 0.605289 5 Li dxx + 154 0.605435 8 H px 140 -0.602200 7 Li dzz + 82 -0.591988 5 Li dzz 135 0.590718 7 Li dxx + 49 0.530590 3 H pz 47 -0.523019 3 H px + 106 0.257901 6 Li dxx 111 -0.257231 6 Li dzz + + Vector 124 Occ=0.000000D+00 E= 1.310454D+00 + MO Center= -3.2D-02, 2.4D-01, -3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.537976 5 Li s 123 -1.538439 7 Li s + 79 -0.898201 5 Li dxz 137 0.889974 7 Li dxz + 69 -0.837678 5 Li s 127 0.836044 7 Li s + 33 -0.815981 2 H s 53 0.815340 4 H s + 32 0.685729 2 H s 52 -0.686167 4 H s + + Vector 125 Occ=0.000000D+00 E= 1.324220D+00 + MO Center= 2.9D-03, -4.9D-01, -2.1D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.983142 1 Li s 102 -3.970355 6 Li s + 94 1.435060 6 Li s 6 -1.358293 1 Li s + 96 1.088524 6 Li py 8 -1.020992 1 Li py + 7 -0.691951 1 Li px 9 -0.686721 1 Li pz + 95 -0.669554 6 Li px 97 -0.653228 6 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.356866D+00 + MO Center= -2.1D-02, -1.1D+00, -2.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.230440 1 Li s 94 -6.217279 6 Li s + 115 2.313341 6 Li dyy 27 -2.269062 1 Li dyy + 98 -1.696861 6 Li s 10 1.670500 1 Li s + 114 -1.541119 6 Li dxz 26 1.490097 1 Li dxz + 29 -1.403044 1 Li dzz 24 -1.375789 1 Li dxx + + Vector 127 Occ=0.000000D+00 E= 1.394243D+00 + MO Center= 5.6D-05, -6.0D-01, -3.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.597364 6 Li dxx 111 -0.595464 6 Li dzz + 18 0.592345 1 Li dxx 23 -0.593751 1 Li dzz + 78 0.502255 5 Li dxy 37 -0.496610 2 H px + 139 -0.494659 7 Li dyz 136 -0.492124 7 Li dxy + 57 0.488080 4 H px 59 0.488690 4 H pz + + Vector 128 Occ=0.000000D+00 E= 1.403019D+00 + MO Center= -4.9D-03, -1.4D-01, -3.7D-03, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172487 1 Li s 98 1.140268 6 Li s + 10 1.130700 1 Li s 73 -1.109078 5 Li s + 131 -1.113478 7 Li s 102 1.098664 6 Li s + 32 1.055378 2 H s 52 1.055168 4 H s + 69 -0.996556 5 Li s 127 -0.996144 7 Li s + + Vector 129 Occ=0.000000D+00 E= 1.454734D+00 + MO Center= -1.3D-02, -4.0D-01, -1.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.408234 5 Li s 131 -4.413385 7 Li s + 65 2.327309 5 Li s 123 -2.338419 7 Li s + 33 -1.483121 2 H s 53 1.483773 4 H s + 86 -1.333310 5 Li dyy 144 1.331414 7 Li dyy + 146 1.264052 7 Li dzz 83 -1.243288 5 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.457441D+00 + MO Center= -1.3D-02, -3.2D-01, -9.2D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.010879 1 Li s 94 3.018643 6 Li s + 65 2.338093 5 Li s 123 2.328219 7 Li s + 69 -1.786933 5 Li s 127 -1.782919 7 Li s + 98 1.512290 6 Li s 10 1.491589 1 Li s + 102 -1.363547 6 Li s 14 -1.354200 1 Li s + + Vector 131 Occ=0.000000D+00 E= 1.480435D+00 + MO Center= -2.2D-03, -7.0D-02, -5.8D-03, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.008187 5 Li s 123 -2.001185 7 Li s + 80 -1.023537 5 Li dyy 138 1.014560 7 Li dyy + 83 -0.908884 5 Li dxx 88 -0.902145 5 Li dzz + 146 0.906542 7 Li dzz 141 0.898627 7 Li dxx + 86 -0.846335 5 Li dyy 144 0.841912 7 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.546002D+00 + MO Center= 3.8D-02, 1.3D+00, 4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 6.311504 3 H s 148 -6.317234 8 H s + 47 2.816258 3 H px 154 2.826652 8 H px + 49 2.770796 3 H pz 156 2.783068 8 H pz + 43 -2.175447 3 H s 150 2.131845 8 H s + 149 -1.649317 8 H s 42 1.619985 3 H s + + Vector 133 Occ=0.000000D+00 E= 1.587177D+00 + MO Center= -5.2D-03, 1.4D-01, -4.0D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 13.353088 5 Li s 123 13.356271 7 Li s + 6 10.629095 1 Li s 94 10.493981 6 Li s + 86 -4.889374 5 Li dyy 144 -4.889269 7 Li dyy + 88 -4.576594 5 Li dzz 83 -4.553714 5 Li dxx + 141 -4.570741 7 Li dxx 146 -4.562867 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.649916D+00 + MO Center= 1.3D-02, 7.7D-01, 1.6D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 16.524196 5 Li s 123 -16.522540 7 Li s + 86 -6.594078 5 Li dyy 144 6.583723 7 Li dyy + 83 -6.279371 5 Li dxx 146 6.298188 7 Li dzz + 88 -6.257976 5 Li dzz 141 6.247264 7 Li dxx + 61 -3.101496 5 Li s 119 3.101138 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.692456D+00 + MO Center= -2.2D-02, -5.8D-01, -2.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.276711 1 Li s 94 14.086701 6 Li s + 65 -8.894067 5 Li s 123 -8.896091 7 Li s + 27 -5.785390 1 Li dyy 115 -5.781774 6 Li dyy + 24 -5.574138 1 Li dxx 29 -5.578404 1 Li dzz + 112 -5.451376 6 Li dxx 117 -5.448223 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.725742D+00 + MO Center= -8.4D-03, -1.2D+00, -1.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 14.508607 1 Li s 102 -14.564511 6 Li s + 94 -14.030922 6 Li s 6 13.791560 1 Li s + 112 6.573347 6 Li dxx 117 6.546030 6 Li dzz + 24 -6.499641 1 Li dxx 29 -6.477508 1 Li dzz + 115 6.056636 6 Li dyy 27 -5.911745 1 Li dyy + + Vector 137 Occ=0.000000D+00 E= 2.463979D+00 + MO Center= -2.6D-03, -1.7D-01, -4.0D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.553358 2 H s 52 2.547739 4 H s + 31 -1.864912 2 H s 51 -1.860993 4 H s + 14 -1.644313 1 Li s 73 1.640878 5 Li s + 102 -1.641920 6 Li s 131 1.636988 7 Li s + 33 -1.387640 2 H s 53 -1.385119 4 H s + + Vector 138 Occ=0.000000D+00 E= 2.489228D+00 + MO Center= -1.6D-02, -8.3D-01, -2.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.295857 2 H s 52 -3.299647 4 H s + 31 -2.153525 2 H s 51 2.154447 4 H s + 73 1.849628 5 Li s 131 -1.847993 7 Li s + 30 1.168980 2 H s 50 -1.169381 4 H s + 33 -1.121726 2 H s 53 1.121586 4 H s + + Vector 139 Occ=0.000000D+00 E= 2.519168D+00 + MO Center= 2.4D-02, 8.8D-01, 2.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.741711 8 H s 42 1.732121 3 H s + 69 1.678051 5 Li s 127 1.676933 7 Li s + 102 -1.607143 6 Li s 73 1.510594 5 Li s + 131 1.515732 7 Li s 14 -1.495591 1 Li s + 6 -1.251313 1 Li s 148 -1.194214 8 H s + + Vector 140 Occ=0.000000D+00 E= 2.617343D+00 + MO Center= 3.5D-02, 1.6D+00, 4.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 4.073825 3 H s 148 -4.043668 8 H s + 42 -2.665911 3 H s 149 2.607871 8 H s + 14 2.578455 1 Li s 102 -2.528079 6 Li s + 43 1.829730 3 H s 150 -1.788634 8 H s + 94 1.215746 6 Li s 40 -1.137489 3 H s + + Vector 141 Occ=0.000000D+00 E= 3.477930D+00 + MO Center= -1.8D-02, -8.8D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.638292 6 Li s 6 1.618702 1 Li s + 14 -1.626731 1 Li s 94 -1.607126 6 Li s + 98 0.986458 6 Li s 10 -0.974317 1 Li s + 34 -0.659311 2 H px 54 -0.658474 4 H px + 36 -0.648304 2 H pz 56 -0.648200 4 H pz + + Vector 142 Occ=0.000000D+00 E= 3.498201D+00 + MO Center= -1.7D-02, -8.9D-01, -2.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.667104 2 H px 54 -0.662798 4 H px + 56 -0.656868 4 H pz 36 0.651491 2 H pz + 37 -0.603621 2 H px 57 0.598964 4 H px + 59 0.594382 4 H pz 39 -0.588705 2 H pz + 97 0.584847 6 Li pz 9 -0.575379 1 Li pz + + Vector 143 Occ=0.000000D+00 E= 3.519461D+00 + MO Center= -1.9D-02, -9.1D-01, -2.0D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.461975 5 Li s 123 -1.463140 7 Li s + 73 -0.997081 5 Li s 131 0.998218 7 Li s + 35 -0.849341 2 H py 55 0.851246 4 H py + 38 0.835446 2 H py 58 -0.837549 4 H py + 67 -0.578652 5 Li py 125 0.577099 7 Li py + + Vector 144 Occ=0.000000D+00 E= 3.542246D+00 + MO Center= -1.6D-02, -8.9D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.403413 5 Li s 123 1.400339 7 Li s + 32 -0.970275 2 H s 52 -0.971424 4 H s + 35 0.900940 2 H py 55 0.904062 4 H py + 38 -0.889274 2 H py 58 -0.892774 4 H py + 10 0.762455 1 Li s 98 0.755445 6 Li s + + Vector 145 Occ=0.000000D+00 E= 3.593334D+00 + MO Center= -1.7D-02, -8.5D-01, -2.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.786535 2 H s 52 -1.787421 4 H s + 65 1.406657 5 Li s 123 -1.407177 7 Li s + 56 0.612374 4 H pz 34 -0.600697 2 H px + 36 0.591898 2 H pz 54 -0.584590 4 H px + 59 -0.544040 4 H pz 37 0.533609 2 H px + + Vector 146 Occ=0.000000D+00 E= 3.643407D+00 + MO Center= -6.8D-03, -4.0D-01, -7.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.898544 2 H s 52 1.897670 4 H s + 14 1.801821 1 Li s 102 1.792989 6 Li s + 73 -1.775053 5 Li s 131 -1.775245 7 Li s + 6 -1.500885 1 Li s 94 -1.497225 6 Li s + 69 1.461394 5 Li s 127 1.461315 7 Li s + + Vector 147 Occ=0.000000D+00 E= 3.744723D+00 + MO Center= 3.0D-02, 1.3D+00, 3.6D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.439121 5 Li s 127 1.439365 7 Li s + 14 1.160118 1 Li s 43 -1.141753 3 H s + 10 -1.119661 1 Li s 98 -1.120185 6 Li s + 150 -1.103510 8 H s 73 -1.055031 5 Li s + 131 -1.055005 7 Li s 41 -1.033937 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.094612D+00 + MO Center= 3.9D-02, 1.6D+00, 4.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.483450 5 Li s 123 -1.482888 7 Li s + 153 -0.627719 8 H pz 46 -0.622440 3 H pz + 151 0.617962 8 H px 44 0.612827 3 H px + 156 0.496489 8 H pz 49 0.493496 3 H pz + 154 -0.488933 8 H px 47 -0.486035 3 H px + + Vector 149 Occ=0.000000D+00 E= 4.149097D+00 + MO Center= 3.0D-02, 1.4D+00, 3.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.535174 3 H s 149 1.519054 8 H s + 32 1.251688 2 H s 52 1.251641 4 H s + 6 1.233681 1 Li s 65 -1.213544 5 Li s + 123 -1.213516 7 Li s 94 1.185683 6 Li s + 69 1.083962 5 Li s 127 1.084094 7 Li s + + Vector 150 Occ=0.000000D+00 E= 4.217696D+00 + MO Center= 3.6D-02, 1.5D+00, 4.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.827654 6 Li s 14 3.751716 1 Li s + 152 -0.919973 8 H py 45 0.914183 3 H py + 42 0.903430 3 H s 149 -0.896372 8 H s + 48 -0.841342 3 H py 155 0.825369 8 H py + 96 0.615534 6 Li py 8 -0.545411 1 Li py + + Vector 151 Occ=0.000000D+00 E= 4.219567D+00 + MO Center= 3.6D-02, 1.6D+00, 4.4D-02, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.673061 3 H pz 153 0.667766 8 H pz + 44 0.662882 3 H px 151 -0.657525 8 H px + 49 0.625462 3 H pz 156 -0.619588 8 H pz + 47 -0.615100 3 H px 154 0.611134 8 H px + 124 0.143917 7 Li px 68 -0.142160 5 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.311763D+00 + MO Center= -3.7D-03, 1.7D-02, -2.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.150826 5 Li s 123 2.152660 7 Li s + 6 -1.504089 1 Li s 94 -1.510894 6 Li s + 60 -0.803304 5 Li s 118 -0.803976 7 Li s + 1 0.762698 1 Li s 89 0.754648 6 Li s + 2 -0.715227 1 Li s 90 -0.705879 6 Li s + + Vector 153 Occ=0.000000D+00 E= 4.343422D+00 + MO Center= -1.5D-02, -1.1D+00, -2.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -3.435300 6 Li s 6 3.414795 1 Li s + 14 -2.717672 1 Li s 102 2.722499 6 Li s + 89 1.147116 6 Li s 1 -1.140330 1 Li s + 98 1.044083 6 Li s 90 -1.035087 6 Li s + 2 1.029658 1 Li s 10 -1.031928 1 Li s + + Vector 154 Occ=0.000000D+00 E= 4.358442D+00 + MO Center= 1.6D-02, 9.0D-01, 2.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 2.875666 5 Li s 123 -2.874650 7 Li s + 60 -1.107028 5 Li s 118 1.106791 7 Li s + 61 0.963743 5 Li s 119 -0.963576 7 Li s + 80 -0.692261 5 Li dyy 138 0.692301 7 Li dyy + 82 -0.676080 5 Li dzz 77 -0.672563 5 Li dxx + + Vector 155 Occ=0.000000D+00 E= 4.406135D+00 + MO Center= -6.9D-03, -3.3D-01, -8.7D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.509137 1 Li s 94 2.488944 6 Li s + 65 2.129940 5 Li s 123 2.129250 7 Li s + 1 -0.850538 1 Li s 89 -0.849305 6 Li s + 60 -0.749300 5 Li s 118 -0.749031 7 Li s + 24 -0.707269 1 Li dxx 29 -0.707003 1 Li dzz + + Vector 156 Occ=0.000000D+00 E= 5.692590D+00 + MO Center= 3.9D-02, 1.6D+00, 4.6D-02, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.903432 3 H s 148 -1.905760 8 H s + 42 1.199325 3 H s 149 -1.202593 8 H s + 47 1.102769 3 H px 154 1.105260 8 H px + 49 1.085128 3 H pz 156 1.088150 8 H pz + 102 1.045142 6 Li s 14 -1.019442 1 Li s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.960 0.720 0.991 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 10 13 12 14 15 16 17 18 19 20 + overlap 0.772 0.930 0.985 0.929 0.945 0.983 0.927 0.982 0.729 0.967 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 24 21 23 22 25 27 26 34 28 29 + overlap 0.742 0.727 0.956 0.988 0.898 0.807 0.939 0.811 0.975 0.945 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 30 31 32 35 39 33 37 36 38 40 + overlap 0.912 0.898 0.894 0.900 0.896 0.975 0.919 0.710 0.705 0.876 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 45 44 47 46 48 51 50 + overlap 0.934 0.987 0.982 0.897 0.938 0.892 0.989 0.887 0.845 0.985 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 49 54 52 53 57 55 56 58 59 60 + overlap 0.966 0.702 0.959 0.953 0.833 0.972 0.989 0.989 0.975 0.982 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 65 64 66 67 68 69 70 + overlap 0.996 0.995 0.992 0.993 0.993 0.997 0.991 0.858 0.991 0.859 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 72 71 73 74 75 77 76 78 80 79 + overlap 0.986 0.983 0.965 0.846 0.868 0.987 0.982 0.980 0.986 0.997 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 83 82 84 85 87 86 89 88 90 + overlap 0.992 0.974 0.989 0.989 0.931 0.994 0.996 0.939 0.994 0.979 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 92 91 95 93 94 96 97 98 99 100 + overlap 0.989 0.996 0.876 0.995 0.988 0.807 0.976 0.926 0.998 0.994 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 105 104 106 107 108 110 109 + overlap 0.995 0.984 0.958 0.998 0.999 0.958 0.984 0.996 0.995 0.994 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 117 115 116 118 119 121 + overlap 0.992 0.994 0.989 0.999 0.984 0.989 0.991 0.998 0.990 0.994 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 120 122 123 124 125 126 127 128 132 129 + overlap 0.996 0.996 0.994 0.995 0.997 0.997 0.999 0.998 0.971 0.982 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 130 131 133 134 135 136 140 139 137 138 + overlap 0.985 0.982 0.999 1.000 1.000 0.994 0.986 0.749 0.755 1.000 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 147 141 142 143 144 145 146 148 149 151 + overlap 0.855 1.000 1.000 0.999 0.906 0.973 0.696 0.954 0.836 1.000 + + + alpha 151 152 153 154 155 156 + beta 150 152 153 154 155 156 + overlap 0.988 0.973 0.989 0.982 0.998 0.995 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7537 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00465013 y = -0.24140579 z = -0.00560882 + + moments of inertia (a.u.) + ------------------ + 267.101867087445 -1.232312820739 45.770332291037 + -1.232312820739 268.432948623387 -0.968927626926 + 45.770332291037 -0.968927626926 265.610765020484 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -7.000000 16.000000 + + 1 1 0 0 -0.002392 -0.008876 0.025090 -0.018606 + 1 0 1 0 -0.008243 -0.009135 1.688217 -1.687324 + 1 0 0 1 -0.002532 -0.010608 0.031635 -0.023558 + + 2 2 0 0 -4.695362 -36.993809 -28.676510 60.974957 + 2 1 1 0 0.093622 -0.326742 -0.440595 0.860959 + 2 1 0 1 -2.843592 8.531630 11.432121 -22.807343 + 2 0 2 0 -4.636994 -41.445716 -34.672778 71.481500 + 2 0 1 1 0.078702 -0.299028 -0.403504 0.781234 + 2 0 0 2 -4.603234 -37.274303 -29.048743 61.719812 + + Saving state for dft with suffix hess - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs + /dtemp/emsls49645/edo/metagga_dat.movecs initial hessian @@ -46319,7 +83190,7 @@ task dft frequencies numerical zero matrix - atom: 1 xyz: 1(+) wall time: 584.7 date: Tue Feb 3 08:29:43 2015 + atom: 1 xyz: 1(+) wall time: 117.7 date: Tue Apr 9 17:57:11 2019 NWChem DFT Module @@ -46328,19 +83199,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 571.9 - Time prior to 1st pass: 571.9 + Time after variat. SCF: 117.8 + Time prior to 1st pass: 117.8 - Total DFT energy = -31.959012795604 - One electron energy = -82.940639645219 - Coulomb energy = 37.348326666006 - Exchange-Corr. energy = -8.433156413636 - Nuclear repulsion energy = 22.066456597244 + Total DFT energy = -31.958969257643 + One electron energy = -82.917784302584 + Coulomb energy = 37.338632018207 + Exchange-Corr. energy = -8.432877242166 + Nuclear repulsion energy = 22.053060268899 - Numeric. integr. density = 15.000046078269 + Numeric. integr. density = 14.999999859186 - Total iterative time = 9.3s + Total iterative time = 2.8s @@ -46355,16 +83226,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.815805 -2.249380 -1.808055 0.000152 0.000102 -0.000020 - 2 h -1.802324 -1.687187 1.755489 0.000000 0.000000 0.000000 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.807768 -2.245239 -1.800085 0.000422 0.000011 0.000227 + 2 h -1.796298 -1.686466 1.751451 0.000000 0.000000 0.000000 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 1 xyz: 1(-) wall time: 604.9 date: Tue Feb 3 08:30:03 2015 + atom: 1 xyz: 1(-) wall time: 122.2 date: Tue Apr 9 17:57:15 2019 NWChem DFT Module @@ -46373,19 +83244,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 591.9 - Time prior to 1st pass: 591.9 + Time after variat. SCF: 122.3 + Time prior to 1st pass: 122.3 - Total DFT energy = -31.959011162171 - One electron energy = -82.913682379645 - Coulomb energy = 37.334931962296 - Exchange-Corr. energy = -8.432503035957 - Nuclear repulsion energy = 22.052242291135 + Total DFT energy = -31.958973056076 + One electron energy = -82.891073773918 + Coulomb energy = 37.325646284619 + Exchange-Corr. energy = -8.432343887309 + Nuclear repulsion energy = 22.038798320532 - Numeric. integr. density = 15.000046639560 + Numeric. integr. density = 14.999999920961 - Total iterative time = 9.3s + Total iterative time = 2.8s @@ -46400,16 +83271,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.835805 -2.249380 -1.808055 -0.000314 0.000043 -0.000104 - 2 h -1.802324 -1.687187 1.755489 0.000000 0.000000 0.000000 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.827768 -2.245239 -1.800085 -0.000039 -0.000049 0.000141 + 2 h -1.796298 -1.686466 1.751451 0.000000 0.000000 0.000000 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(+) wall time: 624.9 date: Tue Feb 3 08:30:23 2015 + atom: 1 xyz: 2(+) wall time: 126.7 date: Tue Apr 9 17:57:20 2019 NWChem DFT Module @@ -46418,19 +83289,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 611.8 - Time prior to 1st pass: 611.8 + Time after variat. SCF: 126.8 + Time prior to 1st pass: 126.8 - Total DFT energy = -31.959011974695 - One electron energy = -82.938018652521 - Coulomb energy = 37.346935139249 - Exchange-Corr. energy = -8.432998751950 - Nuclear repulsion energy = 22.065070290527 + Total DFT energy = -31.958972028724 + One electron energy = -82.915207720581 + Coulomb energy = 37.337346501441 + Exchange-Corr. energy = -8.432752996497 + Nuclear repulsion energy = 22.051642186912 - Numeric. integr. density = 15.000046408944 + Numeric. integr. density = 14.999999927145 - Total iterative time = 9.2s + Total iterative time = 2.7s @@ -46445,16 +83316,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.239380 -1.808055 -0.000055 0.000167 -0.000035 - 2 h -1.802324 -1.687187 1.755489 0.000000 0.000000 0.000000 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.235239 -1.800085 0.000219 0.000075 0.000213 + 2 h -1.796298 -1.686466 1.751451 0.000000 0.000000 0.000000 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(-) wall time: 644.8 date: Tue Feb 3 08:30:43 2015 + atom: 1 xyz: 2(-) wall time: 131.2 date: Tue Apr 9 17:57:24 2019 NWChem DFT Module @@ -46463,19 +83334,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 631.5 - Time prior to 1st pass: 631.5 + Time after variat. SCF: 131.3 + Time prior to 1st pass: 131.3 - Total DFT energy = -31.959013404314 - One electron energy = -82.916268904496 - Coulomb energy = 37.336303489155 - Exchange-Corr. energy = -8.432658399417 - Nuclear repulsion energy = 22.053610410443 + Total DFT energy = -31.958971636767 + One electron energy = -82.893616686074 + Coulomb energy = 37.326913229755 + Exchange-Corr. energy = -8.432466062987 + Nuclear repulsion energy = 22.040197882539 - Numeric. integr. density = 15.000047151548 + Numeric. integr. density = 14.999999862539 - Total iterative time = 9.1s + Total iterative time = 2.7s @@ -46490,16 +83361,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.259380 -1.808055 -0.000112 -0.000027 -0.000090 - 2 h -1.802324 -1.687187 1.755489 0.000000 0.000000 0.000000 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.255239 -1.800085 0.000159 -0.000114 0.000155 + 2 h -1.796298 -1.686466 1.751451 0.000000 0.000000 0.000000 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(+) wall time: 664.8 date: Tue Feb 3 08:31:03 2015 + atom: 1 xyz: 3(+) wall time: 135.6 date: Tue Apr 9 17:57:29 2019 NWChem DFT Module @@ -46508,19 +83379,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 651.4 - Time prior to 1st pass: 651.4 + Time after variat. SCF: 135.7 + Time prior to 1st pass: 135.7 - Total DFT energy = -31.959012609266 - One electron energy = -82.940483705059 - Coulomb energy = 37.348249168666 - Exchange-Corr. energy = -8.433152413122 - Nuclear repulsion energy = 22.066374340249 + Total DFT energy = -31.958969317316 + One electron energy = -82.917626720560 + Coulomb energy = 37.338555291683 + Exchange-Corr. energy = -8.432873747619 + Nuclear repulsion energy = 22.052975859180 - Numeric. integr. density = 15.000046308964 + Numeric. integr. density = 14.999999855952 - Total iterative time = 9.3s + Total iterative time = 2.7s @@ -46535,16 +83406,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.798055 -0.000041 0.000101 0.000172 - 2 h -1.802324 -1.687187 1.755489 0.000000 0.000000 0.000000 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.790085 0.000233 0.000010 0.000415 + 2 h -1.796298 -1.686466 1.751451 0.000000 0.000000 0.000000 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(-) wall time: 684.9 date: Tue Feb 3 08:31:23 2015 + atom: 1 xyz: 3(-) wall time: 140.1 date: Tue Apr 9 17:57:33 2019 NWChem DFT Module @@ -46553,19 +83424,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 671.4 - Time prior to 1st pass: 671.4 + Time after variat. SCF: 140.1 + Time prior to 1st pass: 140.1 - Total DFT energy = -31.959011351948 - One electron energy = -82.913838029103 - Coulomb energy = 37.335009337583 - Exchange-Corr. energy = -8.432507042284 - Nuclear repulsion energy = 22.052324381857 + Total DFT energy = -31.958973007500 + One electron energy = -82.891231053088 + Coulomb energy = 37.325722894298 + Exchange-Corr. energy = -8.432347387344 + Nuclear repulsion energy = 22.038882538635 - Numeric. integr. density = 15.000046374375 + Numeric. integr. density = 14.999999924702 - Total iterative time = 9.3s + Total iterative time = 2.7s @@ -46580,16 +83451,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.818055 -0.000125 0.000043 -0.000293 - 2 h -1.802324 -1.687187 1.755489 0.000000 0.000000 0.000000 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.810085 0.000146 -0.000048 -0.000043 + 2 h -1.796298 -1.686466 1.751451 0.000000 0.000000 0.000000 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(+) wall time: 704.9 date: Tue Feb 3 08:31:43 2015 + atom: 2 xyz: 1(+) wall time: 144.5 date: Tue Apr 9 17:57:37 2019 NWChem DFT Module @@ -46598,19 +83469,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 691.3 - Time prior to 1st pass: 691.3 + Time after variat. SCF: 144.6 + Time prior to 1st pass: 144.6 - Total DFT energy = -31.959012564004 - One electron energy = -82.933178385873 - Coulomb energy = 37.345114205674 - Exchange-Corr. energy = -8.432991056553 - Nuclear repulsion energy = 22.062042672748 + Total DFT energy = -31.958968382329 + One electron energy = -82.910410302570 + Coulomb energy = 37.335573778044 + Exchange-Corr. energy = -8.432760819660 + Nuclear repulsion energy = 22.048628961857 - Numeric. integr. density = 15.000046514744 + Numeric. integr. density = 15.000000115042 - Total iterative time = 9.2s + Total iterative time = 3.2s @@ -46625,16 +83496,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000134 0.000069 -0.000067 - 2 h -1.792324 -1.687187 1.755489 0.000185 0.000121 -0.000015 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000143 -0.000024 0.000181 + 2 h -1.786298 -1.686466 1.751451 0.000511 -0.000159 -0.000385 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(-) wall time: 725.7 date: Tue Feb 3 08:32:04 2015 + atom: 2 xyz: 1(-) wall time: 149.6 date: Tue Apr 9 17:57:43 2019 NWChem DFT Module @@ -46643,19 +83514,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 711.9 - Time prior to 1st pass: 711.9 + Time after variat. SCF: 149.7 + Time prior to 1st pass: 149.7 - Total DFT energy = -31.959011304625 - One electron energy = -82.921125263677 - Coulomb energy = 37.338132841704 - Exchange-Corr. energy = -8.432667194475 - Nuclear repulsion energy = 22.056648311824 + Total DFT energy = -31.958973885294 + One electron energy = -82.898430612130 + Coulomb energy = 37.328694193378 + Exchange-Corr. energy = -8.432459239882 + Nuclear repulsion energy = 22.043221773341 - Numeric. integr. density = 15.000047014561 + Numeric. integr. density = 14.999999646492 - Total iterative time = 9.2s + Total iterative time = 3.3s @@ -46670,16 +83541,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000033 0.000074 -0.000060 - 2 h -1.812324 -1.687187 1.755489 -0.000307 0.000238 0.000151 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000236 -0.000015 0.000187 + 2 h -1.806298 -1.686466 1.751451 0.000042 -0.000047 -0.000209 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(+) wall time: 746.2 date: Tue Feb 3 08:32:25 2015 + atom: 2 xyz: 2(+) wall time: 154.7 date: Tue Apr 9 17:57:48 2019 NWChem DFT Module @@ -46688,19 +83559,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 732.2 - Time prior to 1st pass: 732.2 + Time after variat. SCF: 154.8 + Time prior to 1st pass: 154.8 - Total DFT energy = -31.959009551394 - One electron energy = -82.932975320037 - Coulomb energy = 37.345000367083 - Exchange-Corr. energy = -8.433051073795 - Nuclear repulsion energy = 22.062016475355 + Total DFT energy = -31.958971572975 + One electron energy = -82.910127906490 + Coulomb energy = 37.335389869924 + Exchange-Corr. energy = -8.432795891418 + Nuclear repulsion energy = 22.048562355009 - Numeric. integr. density = 15.000047618070 + Numeric. integr. density = 14.999999583359 - Total iterative time = 9.2s + Total iterative time = 2.7s @@ -46715,16 +83586,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000074 0.000012 -0.000081 - 2 h -1.802324 -1.677187 1.755489 -0.000122 0.000543 0.000138 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000199 -0.000078 0.000166 + 2 h -1.796298 -1.676466 1.751451 0.000217 0.000250 -0.000230 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(-) wall time: 766.9 date: Tue Feb 3 08:32:45 2015 + atom: 2 xyz: 2(-) wall time: 159.2 date: Tue Apr 9 17:57:52 2019 NWChem DFT Module @@ -46733,19 +83604,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 752.8 - Time prior to 1st pass: 752.8 + Time after variat. SCF: 159.3 + Time prior to 1st pass: 159.3 - Total DFT energy = -31.959013150288 - One electron energy = -82.921337653086 - Coulomb energy = 37.338253661895 - Exchange-Corr. energy = -8.432608460576 - Nuclear repulsion energy = 22.056679301479 + Total DFT energy = -31.958969546882 + One electron energy = -82.898719895088 + Coulomb energy = 37.328882634602 + Exchange-Corr. energy = -8.432424919605 + Nuclear repulsion energy = 22.043292633209 - Numeric. integr. density = 15.000045910016 + Numeric. integr. density = 15.000000144433 - Total iterative time = 9.0s + Total iterative time = 2.8s @@ -46760,16 +83631,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000094 0.000131 -0.000045 - 2 h -1.802324 -1.697187 1.755489 -0.000005 -0.000177 0.000001 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000180 0.000039 0.000202 + 2 h -1.796298 -1.696466 1.751451 0.000330 -0.000449 -0.000362 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(+) wall time: 787.4 date: Tue Feb 3 08:33:06 2015 + atom: 2 xyz: 3(+) wall time: 163.9 date: Tue Apr 9 17:57:57 2019 NWChem DFT Module @@ -46778,19 +83649,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 772.9 - Time prior to 1st pass: 772.9 + Time after variat. SCF: 163.9 + Time prior to 1st pass: 163.9 - Total DFT energy = -31.959011209900 - One electron energy = -82.921291536921 - Coulomb energy = 37.338228328751 - Exchange-Corr. energy = -8.432672959050 - Nuclear repulsion energy = 22.056724957319 + Total DFT energy = -31.958974068287 + One electron energy = -82.898584217524 + Coulomb energy = 37.328780161343 + Exchange-Corr. energy = -8.432463256523 + Nuclear repulsion energy = 22.043293244417 - Numeric. integr. density = 15.000047115459 + Numeric. integr. density = 14.999999625609 - Total iterative time = 9.1s + Total iterative time = 3.3s @@ -46805,16 +83676,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000056 0.000057 -0.000184 - 2 h -1.802324 -1.687187 1.765489 -0.000146 0.000247 0.000321 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000217 -0.000036 0.000069 + 2 h -1.796298 -1.686466 1.761451 0.000187 -0.000037 -0.000056 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(-) wall time: 807.9 date: Tue Feb 3 08:33:26 2015 + atom: 2 xyz: 3(-) wall time: 169.0 date: Tue Apr 9 17:58:02 2019 NWChem DFT Module @@ -46823,19 +83694,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 793.2 - Time prior to 1st pass: 793.2 + Time after variat. SCF: 169.0 + Time prior to 1st pass: 169.0 - Total DFT energy = -31.959012575051 - One electron energy = -82.933012993859 - Coulomb energy = 37.345019213577 - Exchange-Corr. energy = -8.432985387688 - Nuclear repulsion energy = 22.061966592918 + Total DFT energy = -31.958968116702 + One electron energy = -82.910257733610 + Coulomb energy = 37.335488424727 + Exchange-Corr. energy = -8.432756896865 + Nuclear repulsion energy = 22.048558089046 - Numeric. integr. density = 15.000046411889 + Numeric. integr. density = 15.000000139050 - Total iterative time = 9.1s + Total iterative time = 3.3s @@ -46850,16 +83721,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000112 0.000087 0.000060 - 2 h -1.802324 -1.687187 1.745489 0.000020 0.000111 -0.000188 - 3 h -0.485355 3.146842 -0.461705 0.000000 0.000000 0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000162 -0.000002 0.000303 + 2 h -1.796298 -1.686466 1.741451 0.000362 -0.000169 -0.000542 + 3 h -0.487284 3.135483 -0.463648 0.000000 0.000000 0.000000 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(+) wall time: 828.3 date: Tue Feb 3 08:33:47 2015 + atom: 3 xyz: 1(+) wall time: 174.1 date: Tue Apr 9 17:58:07 2019 NWChem DFT Module @@ -46868,19 +83739,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 813.6 - Time prior to 1st pass: 813.6 + Time after variat. SCF: 174.1 + Time prior to 1st pass: 174.1 - Total DFT energy = -31.959008938328 - One electron energy = -82.931414158095 - Coulomb energy = 37.342965633308 - Exchange-Corr. energy = -8.433429682915 - Nuclear repulsion energy = 22.062869269374 + Total DFT energy = -31.958967683769 + One electron energy = -82.908661652301 + Coulomb energy = 37.333444156097 + Exchange-Corr. energy = -8.433201772120 + Nuclear repulsion energy = 22.049451584554 - Numeric. integr. density = 15.000047179848 + Numeric. integr. density = 14.999999897531 - Total iterative time = 18.2s + Total iterative time = 3.2s @@ -46895,16 +83766,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000083 0.000087 -0.000037 - 2 h -1.802324 -1.687187 1.755489 -0.000056 0.000130 0.000077 - 3 h -0.475355 3.146842 -0.461705 0.000849 -0.000082 0.000590 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000190 -0.000003 0.000210 + 2 h -1.796298 -1.686466 1.751451 0.000282 -0.000154 -0.000287 + 3 h -0.477284 3.135483 -0.463648 0.000890 -0.000150 0.000638 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(-) wall time: 859.3 date: Tue Feb 3 08:34:18 2015 + atom: 3 xyz: 1(-) wall time: 179.2 date: Tue Apr 9 17:58:12 2019 NWChem DFT Module @@ -46913,19 +83784,64 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 843.5 - Time prior to 1st pass: 843.5 + Time after variat. SCF: 179.3 + Time prior to 1st pass: 179.3 - Total DFT energy = -31.959009001893 - One electron energy = -82.922906452595 - Coulomb energy = 37.340297666432 - Exchange-Corr. energy = -8.432236556955 - Nuclear repulsion energy = 22.055836341225 + Total DFT energy = -31.958968539296 + One electron energy = -82.900202193098 + Coulomb energy = 37.330850039983 + Exchange-Corr. energy = -8.432030060914 + Nuclear repulsion energy = 22.042413674734 - Numeric. integr. density = 15.000046205080 + Numeric. integr. density = 14.999999863634 - Total iterative time = 18.1s + Total iterative time = 3.2s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7536 (Exact = 0.7500) + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.817768 -2.245239 -1.800085 0.000189 -0.000036 0.000158 + 2 h -1.796298 -1.686466 1.751451 0.000267 -0.000050 -0.000306 + 3 h -0.497284 3.135483 -0.463648 -0.000789 0.000038 -0.000546 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(+) wall time: 184.3 date: Tue Apr 9 17:58:17 2019 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 184.4 + Time prior to 1st pass: 184.4 + + + Total DFT energy = -31.958972104257 + One electron energy = -82.896609895697 + Coulomb energy = 37.328065982177 + Exchange-Corr. energy = -8.432428454079 + Nuclear repulsion energy = 22.042000263341 + + Numeric. integr. density = 15.000000135768 + + Total iterative time = 3.3s @@ -46940,16 +83856,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000085 0.000055 -0.000090 - 2 h -1.802324 -1.687187 1.755489 -0.000070 0.000229 0.000059 - 3 h -0.495355 3.146842 -0.461705 -0.000828 0.000111 -0.000587 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000194 -0.000005 0.000188 + 2 h -1.796298 -1.686466 1.751451 0.000283 -0.000118 -0.000277 + 3 h -0.487284 3.145483 -0.463648 -0.000058 0.000096 -0.000066 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(+) wall time: 890.0 date: Tue Feb 3 08:34:48 2015 + atom: 3 xyz: 2(-) wall time: 189.4 date: Tue Apr 9 17:58:22 2019 NWChem DFT Module @@ -46958,19 +83874,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 873.1 - Time prior to 1st pass: 873.1 + Time after variat. SCF: 189.5 + Time prior to 1st pass: 189.5 - Total DFT energy = -31.959012189969 - One electron energy = -82.919279711580 - Coulomb energy = 37.337519711435 - Exchange-Corr. energy = -8.432639688841 - Nuclear repulsion energy = 22.055387499017 + Total DFT energy = -31.958971008111 + One electron energy = -82.912210822432 + Coulomb energy = 37.336198185137 + Exchange-Corr. energy = -8.432785516272 + Nuclear repulsion energy = 22.049827145456 - Numeric. integr. density = 15.000046514916 + Numeric. integr. density = 14.999999615574 - Total iterative time = 13.5s + Total iterative time = 3.3s @@ -46985,16 +83901,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000079 0.000086 -0.000059 - 2 h -1.802324 -1.687187 1.755489 -0.000053 0.000164 0.000089 - 3 h -0.485355 3.156842 -0.461705 -0.000101 0.000173 -0.000113 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000185 -0.000033 0.000179 + 2 h -1.796298 -1.686466 1.751451 0.000266 -0.000086 -0.000317 + 3 h -0.487284 3.125483 -0.463648 0.000130 -0.000205 0.000120 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(-) wall time: 915.8 date: Tue Feb 3 08:35:14 2015 + atom: 3 xyz: 3(+) wall time: 194.5 date: Tue Apr 9 17:58:27 2019 NWChem DFT Module @@ -47003,19 +83919,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 898.2 - Time prior to 1st pass: 898.2 + Time after variat. SCF: 194.6 + Time prior to 1st pass: 194.6 - Total DFT energy = -31.959012562310 - One electron energy = -82.934983600097 - Coulomb energy = 37.345703963656 - Exchange-Corr. energy = -8.433013372765 - Nuclear repulsion energy = 22.063280446897 + Total DFT energy = -31.958967875648 + One electron energy = -82.908555684187 + Coulomb energy = 37.333402892099 + Exchange-Corr. energy = -8.433191508570 + Nuclear repulsion energy = 22.049376425010 - Numeric. integr. density = 15.000047115867 + Numeric. integr. density = 14.999999900922 - Total iterative time = 9.1s + Total iterative time = 3.3s @@ -47030,16 +83946,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000088 0.000055 -0.000068 - 2 h -1.802324 -1.687187 1.755489 -0.000073 0.000194 0.000048 - 3 h -0.485355 3.136842 -0.461705 0.000085 -0.000137 0.000071 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000215 -0.000003 0.000184 + 2 h -1.796298 -1.686466 1.751451 0.000255 -0.000127 -0.000305 + 3 h -0.487284 3.135483 -0.453648 0.000647 -0.000149 0.000860 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(+) wall time: 936.9 date: Tue Feb 3 08:35:35 2015 + atom: 3 xyz: 3(-) wall time: 199.7 date: Tue Apr 9 17:58:33 2019 NWChem DFT Module @@ -47048,19 +83964,64 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 919.0 - Time prior to 1st pass: 919.0 + Time after variat. SCF: 199.8 + Time prior to 1st pass: 199.8 - Total DFT energy = -31.959009164927 - One electron energy = -82.931306454239 - Coulomb energy = 37.342923036428 - Exchange-Corr. energy = -8.433419252963 - Nuclear repulsion energy = 22.062793505846 + Total DFT energy = -31.958968542024 + One electron energy = -82.900307385855 + Coulomb energy = 37.330890746662 + Exchange-Corr. energy = -8.432039865154 + Nuclear repulsion energy = 22.042487962323 - Numeric. integr. density = 15.000047041064 + Numeric. integr. density = 14.999999859597 - Total iterative time = 18.3s + Total iterative time = 3.3s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7536 (Exact = 0.7500) + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.817768 -2.245239 -1.800085 0.000163 -0.000036 0.000184 + 2 h -1.796298 -1.686466 1.751451 0.000294 -0.000077 -0.000289 + 3 h -0.487284 3.135483 -0.473648 -0.000537 0.000037 -0.000780 + 4 h 1.730647 -1.667953 -1.832312 0.000000 0.000000 0.000000 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(+) wall time: 204.9 date: Tue Apr 9 17:58:38 2019 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 205.0 + Time prior to 1st pass: 205.0 + + + Total DFT energy = -31.958974053198 + One electron energy = -82.898652123102 + Coulomb energy = 37.328819290119 + Exchange-Corr. energy = -8.432464782662 + Nuclear repulsion energy = 22.043323562447 + + Numeric. integr. density = 14.999999632045 + + Total iterative time = 3.2s @@ -47075,16 +84036,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000058 0.000087 -0.000063 - 2 h -1.802324 -1.687187 1.755489 -0.000082 0.000154 0.000060 - 3 h -0.485355 3.146842 -0.451705 0.000603 -0.000081 0.000815 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000075 -0.000037 0.000213 + 2 h -1.796298 -1.686466 1.751451 0.000230 -0.000096 -0.000257 + 3 h -0.487284 3.135483 -0.463648 0.000030 -0.000035 0.000040 + 4 h 1.740647 -1.667953 -1.832312 -0.000056 -0.000030 0.000193 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(-) wall time: 967.3 date: Tue Feb 3 08:36:06 2015 + atom: 4 xyz: 1(-) wall time: 210.1 date: Tue Apr 9 17:58:43 2019 NWChem DFT Module @@ -47093,19 +84054,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 949.0 - Time prior to 1st pass: 949.0 + Time after variat. SCF: 210.1 + Time prior to 1st pass: 210.1 - Total DFT energy = -31.959008966749 - One electron energy = -82.923013473299 - Coulomb energy = 37.340339820991 - Exchange-Corr. energy = -8.432246562260 - Nuclear repulsion energy = 22.055911247819 + Total DFT energy = -31.958968166476 + One electron energy = -82.910189518736 + Coulomb energy = 37.335449130607 + Exchange-Corr. energy = -8.432755365323 + Nuclear repulsion energy = 22.048527586976 - Numeric. integr. density = 15.000046336429 + Numeric. integr. density = 15.000000132540 - Total iterative time = 18.2s + Total iterative time = 3.3s @@ -47120,16 +84081,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000110 0.000055 -0.000063 - 2 h -1.802324 -1.687187 1.755489 -0.000044 0.000205 0.000076 - 3 h -0.485355 3.146842 -0.471705 -0.000574 0.000110 -0.000823 - 4 h 1.736216 -1.668779 -1.838406 0.000000 0.000000 0.000000 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000307 -0.000001 0.000155 + 2 h -1.796298 -1.686466 1.751451 0.000319 -0.000108 -0.000337 + 3 h -0.487284 3.135483 -0.463648 0.000047 -0.000076 0.000019 + 4 h 1.720647 -1.667953 -1.832312 -0.000535 -0.000160 0.000368 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(+) wall time: 997.6 date: Tue Feb 3 08:36:36 2015 + atom: 4 xyz: 2(+) wall time: 215.2 date: Tue Apr 9 17:58:48 2019 NWChem DFT Module @@ -47138,19 +84099,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 978.8 - Time prior to 1st pass: 978.8 + Time after variat. SCF: 215.3 + Time prior to 1st pass: 215.3 - Total DFT energy = -31.959010887952 - One electron energy = -82.921355769051 - Coulomb energy = 37.338265550767 - Exchange-Corr. energy = -8.432674413510 - Nuclear repulsion energy = 22.056753743842 + Total DFT energy = -31.958971489929 + One electron energy = -82.910067173899 + Coulomb energy = 37.335355011423 + Exchange-Corr. energy = -8.432794397123 + Nuclear repulsion energy = 22.048535069671 - Numeric. integr. density = 15.000047043092 + Numeric. integr. density = 14.999999577557 - Total iterative time = 9.2s + Total iterative time = 2.7s @@ -47165,16 +84126,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000203 0.000057 -0.000035 - 2 h -1.802324 -1.687187 1.755489 -0.000104 0.000185 0.000110 - 3 h -0.485355 3.146842 -0.461705 -0.000009 0.000037 -0.000008 - 4 h 1.746216 -1.668779 -1.838406 0.000351 0.000272 -0.000157 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000171 -0.000078 0.000193 + 2 h -1.796298 -1.686466 1.751451 0.000270 -0.000058 -0.000290 + 3 h -0.487284 3.135483 -0.463648 0.000013 -0.000071 -0.000021 + 4 h 1.730647 -1.657953 -1.832312 -0.000227 0.000259 0.000222 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(-) wall time: 1019.1 date: Tue Feb 3 08:36:57 2015 + atom: 4 xyz: 2(-) wall time: 219.8 date: Tue Apr 9 17:58:53 2019 NWChem DFT Module @@ -47183,19 +84144,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1000.1 - Time prior to 1st pass: 1000.1 + Time after variat. SCF: 219.9 + Time prior to 1st pass: 219.9 - Total DFT energy = -31.959012936234 - One electron energy = -82.932948415863 - Coulomb energy = 37.344981798719 - Exchange-Corr. energy = -8.432983921654 - Nuclear repulsion energy = 22.061937602564 + Total DFT energy = -31.958969615549 + One electron energy = -82.898780846161 + Coulomb energy = 37.328917627274 + Exchange-Corr. energy = -8.432426439928 + Nuclear repulsion energy = 22.043320043265 - Numeric. integr. density = 15.000046488627 + Numeric. integr. density = 15.000000150694 - Total iterative time = 9.2s + Total iterative time = 2.7s @@ -47210,16 +84171,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 0.000039 0.000087 -0.000092 - 2 h -1.802324 -1.687187 1.755489 -0.000022 0.000173 0.000026 - 3 h -0.485355 3.146842 -0.461705 0.000005 -0.000006 -0.000025 - 4 h 1.726216 -1.668779 -1.838406 -0.000150 0.000138 0.000009 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000207 0.000039 0.000174 + 2 h -1.796298 -1.686466 1.751451 0.000279 -0.000147 -0.000304 + 3 h -0.487284 3.135483 -0.463648 0.000064 -0.000039 0.000081 + 4 h 1.730647 -1.677953 -1.832312 -0.000358 -0.000443 0.000337 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(+) wall time: 1040.6 date: Tue Feb 3 08:37:19 2015 + atom: 4 xyz: 3(+) wall time: 224.4 date: Tue Apr 9 17:58:57 2019 NWChem DFT Module @@ -47228,19 +84189,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1021.6 - Time prior to 1st pass: 1021.6 + Time after variat. SCF: 224.4 + Time prior to 1st pass: 224.4 - Total DFT energy = -31.959009288374 - One electron energy = -82.932917403606 - Coulomb energy = 37.344967006654 - Exchange-Corr. energy = -8.433049820546 - Nuclear repulsion energy = 22.061990929124 + Total DFT energy = -31.958968311973 + One electron energy = -82.910531038787 + Coulomb energy = 37.335642985026 + Exchange-Corr. energy = -8.432764003893 + Nuclear repulsion energy = 22.048683745682 - Numeric. integr. density = 15.000047663051 + Numeric. integr. density = 15.000000115992 - Total iterative time = 9.2s + Total iterative time = 3.3s @@ -47255,16 +84216,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000102 0.000012 -0.000053 - 2 h -1.802324 -1.687187 1.755489 -0.000068 0.000223 0.000075 - 3 h -0.485355 3.146842 -0.461705 -0.000025 0.000002 -0.000062 - 4 h 1.736216 -1.658779 -1.838406 0.000170 0.000572 -0.000134 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000187 -0.000024 0.000137 + 2 h -1.796298 -1.686466 1.751451 0.000314 -0.000107 -0.000343 + 3 h -0.487284 3.135483 -0.463648 0.000019 -0.000047 0.000037 + 4 h 1.730647 -1.667953 -1.822312 -0.000381 -0.000153 0.000519 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(-) wall time: 1062.1 date: Tue Feb 3 08:37:40 2015 + atom: 4 xyz: 3(-) wall time: 229.5 date: Tue Apr 9 17:59:02 2019 NWChem DFT Module @@ -47273,19 +84234,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1043.0 - Time prior to 1st pass: 1043.0 + Time after variat. SCF: 229.6 + Time prior to 1st pass: 229.6 - Total DFT energy = -31.959013393600 - One electron energy = -82.921395820722 - Coulomb energy = 37.338287181302 - Exchange-Corr. energy = -8.432609745813 - Nuclear repulsion energy = 22.056704991633 + Total DFT energy = -31.958973933267 + One electron energy = -82.898309963983 + Coulomb energy = 37.328625017475 + Exchange-Corr. energy = -8.432456035598 + Nuclear repulsion energy = 22.043167048839 - Numeric. integr. density = 15.000045866240 + Numeric. integr. density = 14.999999645802 - Total iterative time = 9.2s + Total iterative time = 3.3s @@ -47300,16 +84261,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000066 0.000132 -0.000074 - 2 h -1.802324 -1.687187 1.755489 -0.000058 0.000136 0.000062 - 3 h -0.485355 3.146842 -0.461705 0.000020 0.000030 0.000030 - 4 h 1.736216 -1.678779 -1.838406 0.000036 -0.000153 -0.000015 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000191 -0.000015 0.000231 + 2 h -1.796298 -1.686466 1.751451 0.000235 -0.000098 -0.000251 + 3 h -0.487284 3.135483 -0.463648 0.000058 -0.000063 0.000022 + 4 h 1.730647 -1.667953 -1.842312 -0.000206 -0.000038 0.000045 + 5 li 2.447260 1.566284 -2.427466 0.000000 0.000000 0.000000 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(+) wall time: 1083.6 date: Tue Feb 3 08:38:02 2015 + atom: 5 xyz: 1(+) wall time: 234.7 date: Tue Apr 9 17:59:08 2019 NWChem DFT Module @@ -47318,19 +84279,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1064.4 - Time prior to 1st pass: 1064.4 + Time after variat. SCF: 234.8 + Time prior to 1st pass: 234.8 - Total DFT energy = -31.959012668237 - One electron energy = -82.933298599127 - Coulomb energy = 37.345183837950 - Exchange-Corr. energy = -8.432994545507 - Nuclear repulsion energy = 22.062096638447 + Total DFT energy = -31.958968322131 + One electron energy = -82.891069872000 + Coulomb energy = 37.325661936720 + Exchange-Corr. energy = -8.432370448390 + Nuclear repulsion energy = 22.038810061541 - Numeric. integr. density = 15.000046582667 + Numeric. integr. density = 14.999999912739 - Total iterative time = 9.1s + Total iterative time = 3.3s @@ -47345,16 +84306,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000086 0.000069 -0.000114 - 2 h -1.802324 -1.687187 1.755489 -0.000021 0.000175 0.000026 - 3 h -0.485355 3.146842 -0.461705 -0.000019 0.000024 -0.000009 - 4 h 1.736216 -1.668779 -1.828406 0.000019 0.000146 0.000176 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000174 -0.000045 0.000186 + 2 h -1.796298 -1.686466 1.751451 0.000282 -0.000096 -0.000289 + 3 h -0.487284 3.135483 -0.463648 -0.000031 -0.000041 0.000014 + 4 h 1.730647 -1.667953 -1.832312 -0.000334 -0.000143 0.000302 + 5 li 2.457260 1.566284 -2.427466 0.000445 0.000206 -0.000412 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(-) wall time: 1105.2 date: Tue Feb 3 08:38:24 2015 + atom: 5 xyz: 1(-) wall time: 239.9 date: Tue Apr 9 17:59:13 2019 NWChem DFT Module @@ -47363,19 +84324,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1085.6 - Time prior to 1st pass: 1085.6 + Time after variat. SCF: 239.9 + Time prior to 1st pass: 239.9 - Total DFT energy = -31.959011179787 - One electron energy = -82.921005180260 - Coulomb energy = 37.338063275892 - Exchange-Corr. energy = -8.432663681454 - Nuclear repulsion energy = 22.056594406035 + Total DFT energy = -31.958975351196 + One electron energy = -82.917769605648 + Coulomb energy = 37.338606055383 + Exchange-Corr. energy = -8.432849340599 + Nuclear repulsion energy = 22.053037539668 - Numeric. integr. density = 15.000046944514 + Numeric. integr. density = 14.999999849125 - Total iterative time = 9.0s + Total iterative time = 3.3s @@ -47390,16 +84351,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000081 0.000074 -0.000012 - 2 h -1.802324 -1.687187 1.755489 -0.000105 0.000184 0.000111 - 3 h -0.485355 3.146842 -0.461705 0.000015 0.000007 -0.000023 - 4 h 1.736216 -1.668779 -1.848406 0.000185 0.000266 -0.000319 - 5 li 2.431515 1.558354 -2.413919 0.000000 0.000000 0.000000 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000205 0.000006 0.000182 + 2 h -1.796298 -1.686466 1.751451 0.000267 -0.000109 -0.000305 + 3 h -0.487284 3.135483 -0.463648 0.000110 -0.000069 0.000044 + 4 h 1.730647 -1.667953 -1.832312 -0.000253 -0.000047 0.000259 + 5 li 2.437260 1.566284 -2.427466 0.000257 0.000089 -0.000312 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 5 xyz: 1(+) wall time: 1126.6 date: Tue Feb 3 08:38:45 2015 + atom: 5 xyz: 2(+) wall time: 245.1 date: Tue Apr 9 17:59:18 2019 NWChem DFT Module @@ -47408,19 +84369,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1106.6 - Time prior to 1st pass: 1106.6 + Time after variat. SCF: 245.2 + Time prior to 1st pass: 245.2 - Total DFT energy = -31.959011419508 - One electron energy = -82.913740113934 - Coulomb energy = 37.335065412040 - Exchange-Corr. energy = -8.432556553974 - Nuclear repulsion energy = 22.052219836360 + Total DFT energy = -31.958969326864 + One electron energy = -82.894940714819 + Coulomb energy = 37.327392545102 + Exchange-Corr. energy = -8.432417143360 + Nuclear repulsion energy = 22.040995986212 - Numeric. integr. density = 15.000046394614 + Numeric. integr. density = 14.999999838450 - Total iterative time = 9.1s + Total iterative time = 2.7s @@ -47435,16 +84396,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000098 0.000044 -0.000061 - 2 h -1.802324 -1.687187 1.755489 -0.000058 0.000188 0.000075 - 3 h -0.485355 3.146842 -0.461705 -0.000068 0.000030 -0.000020 - 4 h 1.736216 -1.668779 -1.838406 0.000057 0.000157 -0.000057 - 5 li 2.441515 1.558354 -2.413919 0.000223 -0.000248 -0.000192 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000163 -0.000034 0.000190 + 2 h -1.796298 -1.686466 1.751451 0.000283 -0.000106 -0.000306 + 3 h -0.487284 3.135483 -0.463648 0.000110 -0.000073 0.000070 + 4 h 1.730647 -1.667953 -1.832312 -0.000353 -0.000330 0.000332 + 5 li 2.447260 1.576284 -2.427466 0.000409 0.000449 -0.000411 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 5 xyz: 1(-) wall time: 1149.0 date: Tue Feb 3 08:39:07 2015 + atom: 5 xyz: 2(-) wall time: 249.8 date: Tue Apr 9 17:59:23 2019 NWChem DFT Module @@ -47453,19 +84414,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1128.5 - Time prior to 1st pass: 1128.5 + Time after variat. SCF: 249.9 + Time prior to 1st pass: 249.9 - Total DFT energy = -31.959013847242 - One electron energy = -82.940562212140 - Coulomb energy = 37.348181806243 - Exchange-Corr. energy = -8.433101386870 - Nuclear repulsion energy = 22.066467945526 + Total DFT energy = -31.958972249859 + One electron energy = -82.913922620692 + Coulomb energy = 37.336890190194 + Exchange-Corr. energy = -8.432805083952 + Nuclear repulsion energy = 22.050865264590 - Numeric. integr. density = 15.000046729873 + Numeric. integr. density = 14.999999967949 - Total iterative time = 9.1s + Total iterative time = 2.7s @@ -47480,16 +84441,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000069 0.000099 -0.000066 - 2 h -1.802324 -1.687187 1.755489 -0.000068 0.000170 0.000062 - 3 h -0.485355 3.146842 -0.461705 0.000065 0.000002 -0.000014 - 4 h 1.736216 -1.668779 -1.838406 0.000147 0.000254 -0.000090 - 5 li 2.421515 1.558354 -2.413919 0.000020 -0.000358 -0.000096 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000215 -0.000005 0.000178 + 2 h -1.796298 -1.686466 1.751451 0.000266 -0.000099 -0.000288 + 3 h -0.487284 3.135483 -0.463648 -0.000033 -0.000037 -0.000011 + 4 h 1.730647 -1.667953 -1.832312 -0.000233 0.000146 0.000227 + 5 li 2.447260 1.556284 -2.427466 0.000292 -0.000160 -0.000312 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 5 xyz: 2(+) wall time: 1171.2 date: Tue Feb 3 08:39:30 2015 + atom: 5 xyz: 3(+) wall time: 254.5 date: Tue Apr 9 17:59:27 2019 NWChem DFT Module @@ -47498,19 +84459,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1150.1 - Time prior to 1st pass: 1150.1 + Time after variat. SCF: 254.6 + Time prior to 1st pass: 254.6 - Total DFT energy = -31.959014489019 - One electron energy = -82.917493676132 - Coulomb energy = 37.336647458062 - Exchange-Corr. energy = -8.432569729958 - Nuclear repulsion energy = 22.054401459009 + Total DFT energy = -31.958975471182 + One electron energy = -82.917685528002 + Coulomb energy = 37.338561390217 + Exchange-Corr. energy = -8.432848083668 + Nuclear repulsion energy = 22.052996750271 - Numeric. integr. density = 15.000045063667 + Numeric. integr. density = 14.999999869350 - Total iterative time = 8.9s + Total iterative time = 3.3s @@ -47525,16 +84486,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000111 0.000057 -0.000058 - 2 h -1.802324 -1.687187 1.755489 -0.000054 0.000180 0.000059 - 3 h -0.485355 3.146842 -0.461705 0.000062 -0.000005 0.000017 - 4 h 1.736216 -1.668779 -1.838406 0.000043 -0.000045 -0.000023 - 5 li 2.431515 1.568354 -2.413919 0.000177 0.000010 -0.000190 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000179 -0.000010 0.000193 + 2 h -1.796298 -1.686466 1.751451 0.000283 -0.000110 -0.000291 + 3 h -0.487284 3.135483 -0.463648 0.000093 -0.000063 0.000061 + 4 h 1.730647 -1.667953 -1.832312 -0.000273 -0.000055 0.000243 + 5 li 2.447260 1.566284 -2.417466 0.000301 0.000099 -0.000270 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 5 xyz: 2(-) wall time: 1193.6 date: Tue Feb 3 08:39:52 2015 + atom: 5 xyz: 3(-) wall time: 259.8 date: Tue Apr 9 17:59:33 2019 NWChem DFT Module @@ -47543,19 +84504,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1171.7 - Time prior to 1st pass: 1171.7 + Time after variat. SCF: 259.9 + Time prior to 1st pass: 259.9 - Total DFT energy = -31.959008356701 - One electron energy = -82.936834922032 - Coulomb energy = 37.346616990888 - Exchange-Corr. energy = -8.433090992403 - Nuclear repulsion energy = 22.064300566845 + Total DFT energy = -31.958968229166 + One electron energy = -82.891155164074 + Coulomb energy = 37.325707288567 + Exchange-Corr. energy = -8.432371807837 + Nuclear repulsion energy = 22.038851454179 - Numeric. integr. density = 15.000044570892 + Numeric. integr. density = 14.999999889355 - Total iterative time = 9.2s + Total iterative time = 3.3s @@ -47570,16 +84531,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000057 0.000086 -0.000069 - 2 h -1.802324 -1.687187 1.755489 -0.000072 0.000179 0.000077 - 3 h -0.485355 3.146842 -0.461705 -0.000067 0.000037 -0.000050 - 4 h 1.736216 -1.668779 -1.838406 0.000163 0.000464 -0.000127 - 5 li 2.431515 1.548354 -2.413919 0.000065 -0.000625 -0.000097 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000200 -0.000029 0.000175 + 2 h -1.796298 -1.686466 1.751451 0.000266 -0.000095 -0.000303 + 3 h -0.487284 3.135483 -0.463648 -0.000016 -0.000048 -0.000002 + 4 h 1.730647 -1.667953 -1.832312 -0.000315 -0.000135 0.000318 + 5 li 2.447260 1.566284 -2.437466 0.000401 0.000197 -0.000453 + 6 li 1.733614 -2.377179 1.694305 0.000000 0.000000 0.000000 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(+) wall time: 1216.0 date: Tue Feb 3 08:40:14 2015 + atom: 6 xyz: 1(+) wall time: 265.1 date: Tue Apr 9 17:59:38 2019 NWChem DFT Module @@ -47588,19 +84549,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1193.9 - Time prior to 1st pass: 1193.9 + Time after variat. SCF: 265.2 + Time prior to 1st pass: 265.2 - Total DFT energy = -31.959014074147 - One electron energy = -82.940498053448 - Coulomb energy = 37.348142667998 - Exchange-Corr. energy = -8.433098634879 - Nuclear repulsion energy = 22.066439946182 + Total DFT energy = -31.958973004153 + One electron energy = -82.891467296046 + Coulomb energy = 37.325837518365 + Exchange-Corr. energy = -8.432349896844 + Nuclear repulsion energy = 22.039006670372 - Numeric. integr. density = 15.000046696687 + Numeric. integr. density = 14.999999883104 - Total iterative time = 9.2s + Total iterative time = 2.7s @@ -47615,16 +84576,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000093 0.000080 -0.000052 - 2 h -1.802324 -1.687187 1.755489 -0.000057 0.000170 0.000072 - 3 h -0.485355 3.146842 -0.461705 0.000040 0.000006 0.000005 - 4 h 1.736216 -1.668779 -1.838406 0.000119 0.000245 -0.000115 - 5 li 2.431515 1.558354 -2.403919 0.000074 -0.000348 -0.000044 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000144 -0.000005 0.000111 + 2 h -1.796298 -1.686466 1.751451 0.000162 -0.000083 -0.000298 + 3 h -0.487284 3.135483 -0.463648 0.000024 -0.000057 0.000017 + 4 h 1.730647 -1.667953 -1.832312 -0.000340 -0.000106 0.000308 + 5 li 2.447260 1.566284 -2.427466 0.000360 0.000140 -0.000360 + 6 li 1.743614 -2.377179 1.694305 0.000043 -0.000008 -0.000140 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(-) wall time: 1238.6 date: Tue Feb 3 08:40:37 2015 + atom: 6 xyz: 1(-) wall time: 269.8 date: Tue Apr 9 17:59:43 2019 NWChem DFT Module @@ -47633,19 +84594,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1216.0 - Time prior to 1st pass: 1216.0 + Time after variat. SCF: 269.9 + Time prior to 1st pass: 269.9 - Total DFT energy = -31.959011226508 - One electron energy = -82.913805755776 - Coulomb energy = 37.335105396367 - Exchange-Corr. energy = -8.432559424407 - Nuclear repulsion energy = 22.052248557307 + Total DFT energy = -31.958969339005 + One electron energy = -82.917389226268 + Coulomb energy = 37.338440006985 + Exchange-Corr. energy = -8.432871196769 + Nuclear repulsion energy = 22.052851077048 - Numeric. integr. density = 15.000046573538 + Numeric. integr. density = 14.999999887821 - Total iterative time = 9.1s + Total iterative time = 2.7s @@ -47660,16 +84621,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000075 0.000062 -0.000075 - 2 h -1.802324 -1.687187 1.755489 -0.000069 0.000189 0.000065 - 3 h -0.485355 3.146842 -0.461705 -0.000045 0.000025 -0.000037 - 4 h 1.736216 -1.668779 -1.838406 0.000085 0.000165 -0.000033 - 5 li 2.431515 1.558354 -2.423919 0.000170 -0.000257 -0.000243 - 6 li 1.740465 -2.374422 1.701317 0.000000 0.000000 0.000000 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000235 -0.000033 0.000257 + 2 h -1.796298 -1.686466 1.751451 0.000391 -0.000123 -0.000296 + 3 h -0.487284 3.135483 -0.463648 0.000054 -0.000053 0.000042 + 4 h 1.730647 -1.667953 -1.832312 -0.000247 -0.000083 0.000253 + 5 li 2.447260 1.566284 -2.427466 0.000343 0.000154 -0.000365 + 6 li 1.723614 -2.377179 1.694305 -0.000412 0.000064 -0.000222 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(+) wall time: 1260.9 date: Tue Feb 3 08:40:59 2015 + atom: 6 xyz: 2(+) wall time: 274.5 date: Tue Apr 9 17:59:47 2019 NWChem DFT Module @@ -47678,19 +84639,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1237.6 - Time prior to 1st pass: 1237.6 + Time after variat. SCF: 274.6 + Time prior to 1st pass: 274.6 - Total DFT energy = -31.959011536854 - One electron energy = -82.914062168560 - Coulomb energy = 37.335117814965 - Exchange-Corr. energy = -8.432509461068 - Nuclear repulsion energy = 22.052442277810 + Total DFT energy = -31.958971525079 + One electron energy = -82.916249621801 + Coulomb energy = 37.337853936327 + Exchange-Corr. energy = -8.432774693644 + Nuclear repulsion energy = 22.052198854039 - Numeric. integr. density = 15.000046560800 + Numeric. integr. density = 15.000000041473 - Total iterative time = 9.1s + Total iterative time = 2.7s @@ -47705,16 +84666,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000125 0.000086 -0.000134 - 2 h -1.802324 -1.687187 1.755489 -0.000181 0.000197 0.000067 - 3 h -0.485355 3.146842 -0.461705 -0.000019 0.000015 -0.000033 - 4 h 1.736216 -1.668779 -1.838406 0.000053 0.000197 -0.000047 - 5 li 2.431515 1.558354 -2.413919 0.000131 -0.000311 -0.000140 - 6 li 1.750465 -2.374422 1.701317 0.000276 0.000095 0.000096 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000181 0.000026 0.000176 + 2 h -1.796298 -1.686466 1.751451 0.000293 -0.000162 -0.000293 + 3 h -0.487284 3.135483 -0.463648 0.000063 -0.000065 0.000054 + 4 h 1.730647 -1.667953 -1.832312 -0.000290 -0.000155 0.000299 + 5 li 2.447260 1.566284 -2.427466 0.000342 0.000131 -0.000336 + 6 li 1.733614 -2.367179 1.694305 -0.000218 0.000128 -0.000217 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(-) wall time: 1283.6 date: Tue Feb 3 08:41:22 2015 + atom: 6 xyz: 2(-) wall time: 279.2 date: Tue Apr 9 17:59:52 2019 NWChem DFT Module @@ -47723,19 +84684,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1259.4 - Time prior to 1st pass: 1259.4 + Time after variat. SCF: 279.3 + Time prior to 1st pass: 279.3 - Total DFT energy = -31.959012448290 - One electron energy = -82.940258391887 - Coulomb energy = 37.348140117715 - Exchange-Corr. energy = -8.433149968637 - Nuclear repulsion energy = 22.066255794519 + Total DFT energy = -31.958972084675 + One electron energy = -82.892578274819 + Coulomb energy = 37.326407543459 + Exchange-Corr. energy = -8.432444453126 + Nuclear repulsion energy = 22.039643099810 - Numeric. integr. density = 15.000046251119 + Numeric. integr. density = 14.999999745548 - Total iterative time = 9.0s + Total iterative time = 2.7s @@ -47750,16 +84711,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000040 0.000057 0.000010 - 2 h -1.802324 -1.687187 1.755489 0.000059 0.000160 0.000069 - 3 h -0.485355 3.146842 -0.461705 0.000015 0.000017 -0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000151 0.000214 -0.000101 - 5 li 2.431515 1.558354 -2.413919 0.000114 -0.000296 -0.000149 - 6 li 1.730465 -2.374422 1.701317 -0.000186 0.000165 0.000018 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000197 -0.000065 0.000192 + 2 h -1.796298 -1.686466 1.751451 0.000257 -0.000042 -0.000300 + 3 h -0.487284 3.135483 -0.463648 0.000015 -0.000045 0.000006 + 4 h 1.730647 -1.667953 -1.832312 -0.000298 -0.000035 0.000262 + 5 li 2.447260 1.566284 -2.427466 0.000361 0.000164 -0.000388 + 6 li 1.733614 -2.387179 1.694305 -0.000146 -0.000073 -0.000145 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(+) wall time: 1306.5 date: Tue Feb 3 08:41:45 2015 + atom: 6 xyz: 3(+) wall time: 283.9 date: Tue Apr 9 17:59:57 2019 NWChem DFT Module @@ -47768,19 +84729,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1281.4 - Time prior to 1st pass: 1281.4 + Time after variat. SCF: 284.0 + Time prior to 1st pass: 284.0 - Total DFT energy = -31.959011365633 - One electron energy = -82.939048834308 - Coulomb energy = 37.347448107924 - Exchange-Corr. energy = -8.433024315700 - Nuclear repulsion energy = 22.065613676450 + Total DFT energy = -31.958972998757 + One electron energy = -82.891732833057 + Coulomb energy = 37.325966520600 + Exchange-Corr. energy = -8.432354889312 + Nuclear repulsion energy = 22.039148203013 - Numeric. integr. density = 15.000045978102 + Numeric. integr. density = 14.999999880208 - Total iterative time = 9.0s + Total iterative time = 2.7s @@ -47795,16 +84756,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000090 0.000115 -0.000069 - 2 h -1.802324 -1.687187 1.755489 -0.000047 0.000119 0.000070 - 3 h -0.485355 3.146842 -0.461705 0.000019 0.000004 0.000004 - 4 h 1.736216 -1.668779 -1.838406 0.000104 0.000145 -0.000057 - 5 li 2.431515 1.558354 -2.413919 0.000114 -0.000319 -0.000117 - 6 li 1.740465 -2.364422 1.701317 0.000010 0.000234 0.000021 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000117 -0.000005 0.000141 + 2 h -1.796298 -1.686466 1.751451 0.000303 -0.000114 -0.000344 + 3 h -0.487284 3.135483 -0.463648 0.000026 -0.000057 0.000015 + 4 h 1.730647 -1.667953 -1.832312 -0.000296 -0.000075 0.000168 + 5 li 2.447260 1.566284 -2.427466 0.000341 0.000174 -0.000376 + 6 li 1.733614 -2.377179 1.704305 -0.000142 -0.000008 0.000042 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(-) wall time: 1329.3 date: Tue Feb 3 08:42:08 2015 + atom: 6 xyz: 3(-) wall time: 288.7 date: Tue Apr 9 18:00:02 2019 NWChem DFT Module @@ -47813,19 +84774,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1303.2 - Time prior to 1st pass: 1303.2 + Time after variat. SCF: 288.7 + Time prior to 1st pass: 288.7 - Total DFT energy = -31.959013961329 - One electron energy = -82.915242220547 - Coulomb energy = 37.335792310678 - Exchange-Corr. energy = -8.432632931591 - Nuclear repulsion energy = 22.053068880130 + Total DFT energy = -31.958969360890 + One electron energy = -82.917123007500 + Coulomb energy = 37.338310694943 + Exchange-Corr. energy = -8.432866200729 + Nuclear repulsion energy = 22.052709152396 - Numeric. integr. density = 15.000047604521 + Numeric. integr. density = 14.999999890884 - Total iterative time = 9.5s + Total iterative time = 2.8s @@ -47840,16 +84801,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000076 0.000028 -0.000056 - 2 h -1.802324 -1.687187 1.755489 -0.000079 0.000240 0.000066 - 3 h -0.485355 3.146842 -0.461705 -0.000023 0.000027 -0.000037 - 4 h 1.736216 -1.668779 -1.838406 0.000100 0.000266 -0.000090 - 5 li 2.431515 1.558354 -2.413919 0.000130 -0.000288 -0.000171 - 6 li 1.740465 -2.384422 1.701317 0.000083 0.000026 0.000093 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000262 -0.000033 0.000227 + 2 h -1.796298 -1.686466 1.751451 0.000245 -0.000091 -0.000250 + 3 h -0.487284 3.135483 -0.463648 0.000051 -0.000053 0.000044 + 4 h 1.730647 -1.667953 -1.832312 -0.000291 -0.000116 0.000397 + 5 li 2.447260 1.566284 -2.427466 0.000362 0.000120 -0.000349 + 6 li 1.733614 -2.377179 1.684305 -0.000223 0.000064 -0.000409 + 7 li -2.395791 1.541439 2.494105 0.000000 0.000000 0.000000 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(+) wall time: 1352.7 date: Tue Feb 3 08:42:31 2015 + atom: 7 xyz: 1(+) wall time: 293.4 date: Tue Apr 9 18:00:06 2019 NWChem DFT Module @@ -47858,19 +84819,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1326.3 - Time prior to 1st pass: 1326.3 + Time after variat. SCF: 293.5 + Time prior to 1st pass: 293.5 - Total DFT energy = -31.959011459170 - One electron energy = -82.914327752098 - Coulomb energy = 37.335249145105 - Exchange-Corr. energy = -8.432515393177 - Nuclear repulsion energy = 22.052582541000 + Total DFT energy = -31.958975404659 + One electron energy = -82.917516325075 + Coulomb energy = 37.338480097172 + Exchange-Corr. energy = -8.432845170268 + Nuclear repulsion energy = 22.052905993512 - Numeric. integr. density = 15.000046766611 + Numeric. integr. density = 14.999999867526 - Total iterative time = 9.2s + Total iterative time = 3.3s @@ -47885,16 +84846,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000154 0.000086 -0.000102 - 2 h -1.802324 -1.687187 1.755489 -0.000035 0.000171 0.000019 - 3 h -0.485355 3.146842 -0.461705 -0.000018 0.000015 -0.000033 - 4 h 1.736216 -1.668779 -1.838406 0.000100 0.000224 -0.000192 - 5 li 2.431515 1.558354 -2.413919 0.000113 -0.000279 -0.000157 - 6 li 1.740465 -2.374422 1.711317 0.000086 0.000096 0.000284 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000199 -0.000010 0.000173 + 2 h -1.796298 -1.686466 1.751451 0.000238 -0.000063 -0.000276 + 3 h -0.487284 3.135483 -0.463648 0.000071 -0.000063 0.000082 + 4 h 1.730647 -1.667953 -1.832312 -0.000287 -0.000102 0.000289 + 5 li 2.447260 1.566284 -2.427466 0.000338 0.000145 -0.000366 + 6 li 1.733614 -2.377179 1.694305 -0.000197 0.000054 -0.000178 + 7 li -2.385791 1.541439 2.494105 -0.000264 0.000104 0.000309 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(-) wall time: 1375.3 date: Tue Feb 3 08:42:54 2015 + atom: 7 xyz: 1(-) wall time: 298.5 date: Tue Apr 9 18:00:11 2019 NWChem DFT Module @@ -47903,19 +84864,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1348.7 - Time prior to 1st pass: 1348.7 + Time after variat. SCF: 298.6 + Time prior to 1st pass: 298.6 - Total DFT energy = -31.959012541911 - One electron energy = -82.939992118557 - Coulomb energy = 37.348008465506 - Exchange-Corr. energy = -8.433144030388 - Nuclear repulsion energy = 22.066115141528 + Total DFT energy = -31.958968305881 + One electron energy = -82.891323242922 + Coulomb energy = 37.325788004563 + Exchange-Corr. energy = -8.432374676953 + Nuclear repulsion energy = 22.038941609431 - Numeric. integr. density = 15.000046019684 + Numeric. integr. density = 14.999999891412 - Total iterative time = 9.1s + Total iterative time = 3.3s @@ -47930,16 +84891,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000011 0.000058 -0.000022 - 2 h -1.802324 -1.687187 1.755489 -0.000091 0.000188 0.000118 - 3 h -0.485355 3.146842 -0.461705 0.000014 0.000017 -0.000000 - 4 h 1.736216 -1.668779 -1.838406 0.000104 0.000186 0.000048 - 5 li 2.431515 1.558354 -2.413919 0.000131 -0.000328 -0.000131 - 6 li 1.740465 -2.374422 1.691317 0.000007 0.000165 -0.000174 - 7 li -2.382646 1.533755 2.479127 0.000000 0.000000 0.000000 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000180 -0.000029 0.000195 + 2 h -1.796298 -1.686466 1.751451 0.000312 -0.000142 -0.000318 + 3 h -0.487284 3.135483 -0.463648 0.000006 -0.000048 -0.000023 + 4 h 1.730647 -1.667953 -1.832312 -0.000300 -0.000087 0.000272 + 5 li 2.447260 1.566284 -2.427466 0.000365 0.000149 -0.000359 + 6 li 1.733614 -2.377179 1.694305 -0.000168 0.000002 -0.000184 + 7 li -2.405791 1.541439 2.494105 -0.000445 0.000202 0.000411 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(+) wall time: 1397.7 date: Tue Feb 3 08:43:16 2015 + atom: 7 xyz: 2(+) wall time: 303.8 date: Tue Apr 9 18:00:17 2019 NWChem DFT Module @@ -47948,19 +84909,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1371.1 - Time prior to 1st pass: 1371.1 + Time after variat. SCF: 303.9 + Time prior to 1st pass: 303.9 - Total DFT energy = -31.959014095681 - One electron energy = -82.940325533731 - Coulomb energy = 37.348059372707 - Exchange-Corr. energy = -8.433095385874 - Nuclear repulsion energy = 22.066347451217 + Total DFT energy = -31.958969282322 + One electron energy = -82.895077275472 + Coulomb energy = 37.327458856944 + Exchange-Corr. energy = -8.432419678512 + Nuclear repulsion energy = 22.041068814718 - Numeric. integr. density = 15.000046852316 + Numeric. integr. density = 14.999999845044 - Total iterative time = 9.2s + Total iterative time = 2.8s @@ -47975,16 +84936,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000072 0.000080 -0.000073 - 2 h -1.802324 -1.687187 1.755489 -0.000104 0.000219 0.000085 - 3 h -0.485355 3.146842 -0.461705 0.000019 0.000006 0.000024 - 4 h 1.736216 -1.668779 -1.838406 0.000106 0.000196 -0.000068 - 5 li 2.431515 1.558354 -2.413919 0.000110 -0.000305 -0.000146 - 6 li 1.740465 -2.374422 1.701317 0.000035 0.000157 0.000062 - 7 li -2.372646 1.533755 2.479127 -0.000046 -0.000326 0.000095 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000195 -0.000034 0.000158 + 2 h -1.796298 -1.686466 1.751451 0.000326 -0.000337 -0.000358 + 3 h -0.487284 3.135483 -0.463648 0.000081 -0.000073 0.000101 + 4 h 1.730647 -1.667953 -1.832312 -0.000303 -0.000099 0.000289 + 5 li 2.447260 1.566284 -2.427466 0.000354 0.000145 -0.000364 + 6 li 1.733614 -2.377179 1.694305 -0.000156 0.000012 -0.000188 + 7 li -2.395791 1.551439 2.494105 -0.000403 0.000453 0.000419 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(-) wall time: 1420.3 date: Tue Feb 3 08:43:39 2015 + atom: 7 xyz: 2(-) wall time: 308.6 date: Tue Apr 9 18:00:22 2019 NWChem DFT Module @@ -47993,19 +84954,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1393.0 - Time prior to 1st pass: 1393.0 + Time after variat. SCF: 308.7 + Time prior to 1st pass: 308.7 - Total DFT energy = -31.959011215123 - One electron energy = -82.913977116228 - Coulomb energy = 37.335188078650 - Exchange-Corr. energy = -8.432562627223 - Nuclear repulsion energy = 22.052340449679 + Total DFT energy = -31.958972306876 + One electron energy = -82.913785859234 + Coulomb energy = 37.336823784497 + Exchange-Corr. energy = -8.432802552631 + Nuclear repulsion energy = 22.050792320492 - Numeric. integr. density = 15.000046426222 + Numeric. integr. density = 14.999999960406 - Total iterative time = 9.1s + Total iterative time = 2.7s @@ -48020,16 +84981,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000095 0.000063 -0.000054 - 2 h -1.802324 -1.687187 1.755489 -0.000022 0.000139 0.000051 - 3 h -0.485355 3.146842 -0.461705 -0.000024 0.000025 -0.000057 - 4 h 1.736216 -1.668779 -1.838406 0.000098 0.000215 -0.000080 - 5 li 2.431515 1.558354 -2.413919 0.000134 -0.000301 -0.000143 - 6 li 1.740465 -2.374422 1.701317 0.000060 0.000103 0.000054 - 7 li -2.392646 1.533755 2.479127 -0.000242 -0.000236 0.000192 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000184 -0.000005 0.000210 + 2 h -1.796298 -1.686466 1.751451 0.000222 0.000137 -0.000234 + 3 h -0.487284 3.135483 -0.463648 -0.000003 -0.000037 -0.000042 + 4 h 1.730647 -1.667953 -1.832312 -0.000285 -0.000091 0.000272 + 5 li 2.447260 1.566284 -2.427466 0.000350 0.000149 -0.000361 + 6 li 1.733614 -2.377179 1.694305 -0.000209 0.000044 -0.000174 + 7 li -2.395791 1.531439 2.494105 -0.000306 -0.000154 0.000299 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(+) wall time: 1442.6 date: Tue Feb 3 08:44:01 2015 + atom: 7 xyz: 3(+) wall time: 313.3 date: Tue Apr 9 18:00:26 2019 NWChem DFT Module @@ -48038,19 +84999,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1415.2 - Time prior to 1st pass: 1415.2 + Time after variat. SCF: 313.4 + Time prior to 1st pass: 313.4 - Total DFT energy = -31.959014244725 - One electron energy = -82.917633702513 - Coulomb energy = 37.336716339365 - Exchange-Corr. energy = -8.432572770242 - Nuclear repulsion energy = 22.054475888665 + Total DFT energy = -31.958968223339 + One electron energy = -82.890810951907 + Coulomb energy = 37.325535755826 + Exchange-Corr. energy = -8.432365708551 + Nuclear repulsion energy = 22.038672681292 - Numeric. integr. density = 15.000044557304 + Numeric. integr. density = 14.999999915754 - Total iterative time = 9.2s + Total iterative time = 3.3s @@ -48065,16 +85026,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000079 0.000057 -0.000091 - 2 h -1.802324 -1.687187 1.755489 -0.000012 -0.000070 0.000007 - 3 h -0.485355 3.146842 -0.461705 0.000033 -0.000005 0.000048 - 4 h 1.736216 -1.668779 -1.838406 0.000093 0.000206 -0.000065 - 5 li 2.431515 1.558354 -2.413919 0.000120 -0.000301 -0.000142 - 6 li 1.740465 -2.374422 1.701317 0.000076 0.000114 0.000051 - 7 li -2.382646 1.543755 2.479127 -0.000190 0.000030 0.000200 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000191 -0.000045 0.000168 + 2 h -1.796298 -1.686466 1.751451 0.000296 -0.000152 -0.000339 + 3 h -0.487284 3.135483 -0.463648 0.000021 -0.000041 -0.000041 + 4 h 1.730647 -1.667953 -1.832312 -0.000286 -0.000088 0.000287 + 5 li 2.447260 1.566284 -2.427466 0.000348 0.000149 -0.000375 + 6 li 1.733614 -2.377179 1.694305 -0.000192 0.000018 -0.000173 + 7 li -2.395791 1.541439 2.504105 -0.000406 0.000213 0.000456 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(-) wall time: 1465.2 date: Tue Feb 3 08:44:24 2015 + atom: 7 xyz: 3(-) wall time: 318.6 date: Tue Apr 9 18:00:31 2019 NWChem DFT Module @@ -48083,19 +85044,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1437.7 - Time prior to 1st pass: 1437.7 + Time after variat. SCF: 318.6 + Time prior to 1st pass: 318.6 - Total DFT energy = -31.959008619022 - One electron energy = -82.936694668250 - Coulomb energy = 37.346547993190 - Exchange-Corr. energy = -8.433087952094 - Nuclear repulsion energy = 22.064226008133 + Total DFT energy = -31.958975428060 + One electron energy = -82.918029853082 + Coulomb energy = 37.338732908898 + Exchange-Corr. energy = -8.432854120885 + Nuclear repulsion energy = 22.053175637010 - Numeric. integr. density = 15.000045089415 + Numeric. integr. density = 14.999999845971 - Total iterative time = 9.2s + Total iterative time = 3.3s @@ -48110,16 +85071,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000089 0.000086 -0.000036 - 2 h -1.802324 -1.687187 1.755489 -0.000116 0.000436 0.000132 - 3 h -0.485355 3.146842 -0.461705 -0.000037 0.000036 -0.000080 - 4 h 1.736216 -1.668779 -1.838406 0.000111 0.000205 -0.000083 - 5 li 2.431515 1.558354 -2.413919 0.000124 -0.000306 -0.000147 - 6 li 1.740465 -2.374422 1.701317 0.000020 0.000146 0.000065 - 7 li -2.382646 1.523755 2.479127 -0.000098 -0.000601 0.000085 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000188 0.000007 0.000200 + 2 h -1.796298 -1.686466 1.751451 0.000253 -0.000053 -0.000255 + 3 h -0.487284 3.135483 -0.463648 0.000055 -0.000070 0.000101 + 4 h 1.730647 -1.667953 -1.832312 -0.000302 -0.000101 0.000273 + 5 li 2.447260 1.566284 -2.427466 0.000355 0.000145 -0.000349 + 6 li 1.733614 -2.377179 1.694305 -0.000173 0.000038 -0.000190 + 7 li -2.395791 1.541439 2.484105 -0.000304 0.000093 0.000264 + 8 h 0.632384 3.075701 0.638376 0.000000 0.000000 0.000000 - atom: 7 xyz: 3(+) wall time: 1487.8 date: Tue Feb 3 08:44:46 2015 + atom: 8 xyz: 1(+) wall time: 323.7 date: Tue Apr 9 18:00:37 2019 NWChem DFT Module @@ -48128,19 +85089,64 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1460.2 - Time prior to 1st pass: 1460.2 + Time after variat. SCF: 323.8 + Time prior to 1st pass: 323.8 - Total DFT energy = -31.959011176523 - One electron energy = -82.913475652151 - Coulomb energy = 37.334934670119 - Exchange-Corr. energy = -8.432550791897 - Nuclear repulsion energy = 22.052080597407 + Total DFT energy = -31.958968356337 + One electron energy = -82.899839920711 + Coulomb energy = 37.330659234203 + Exchange-Corr. energy = -8.432022634982 + Nuclear repulsion energy = 22.042234965153 - Numeric. integr. density = 15.000046191504 + Numeric. integr. density = 14.999999893227 - Total iterative time = 9.3s + Total iterative time = 3.3s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7536 (Exact = 0.7500) + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.817768 -2.245239 -1.800085 0.000173 -0.000041 0.000170 + 2 h -1.796298 -1.686466 1.751451 0.000267 -0.000076 -0.000315 + 3 h -0.487284 3.135483 -0.463648 -0.000736 -0.000001 -0.000588 + 4 h 1.730647 -1.667953 -1.832312 -0.000283 -0.000044 0.000292 + 5 li 2.447260 1.566284 -2.427466 0.000382 0.000103 -0.000384 + 6 li 1.733614 -2.377179 1.694305 -0.000183 0.000009 -0.000156 + 7 li -2.395791 1.541439 2.494105 -0.000429 0.000081 0.000409 + 8 h 0.642384 3.075701 0.638376 0.000810 -0.000030 0.000570 + + atom: 8 xyz: 1(-) wall time: 329.0 date: Tue Apr 9 18:00:42 2019 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 329.1 + Time prior to 1st pass: 329.1 + + + Total DFT energy = -31.958967821089 + One electron energy = -82.909023986386 + Coulomb energy = 37.333634799249 + Exchange-Corr. energy = -8.433209120556 + Nuclear repulsion energy = 22.049630486604 + + Numeric. integr. density = 14.999999868321 + + Total iterative time = 3.2s @@ -48155,16 +85161,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000082 0.000044 -0.000078 - 2 h -1.802324 -1.687187 1.755489 -0.000046 0.000129 0.000022 - 3 h -0.485355 3.146842 -0.461705 -0.000007 0.000030 -0.000082 - 4 h 1.736216 -1.668779 -1.838406 0.000108 0.000214 -0.000069 - 5 li 2.431515 1.558354 -2.413919 0.000120 -0.000301 -0.000156 - 6 li 1.740465 -2.374422 1.701317 0.000040 0.000120 0.000069 - 7 li -2.382646 1.533755 2.489127 -0.000193 -0.000225 0.000247 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000205 0.000002 0.000197 + 2 h -1.796298 -1.686466 1.751451 0.000282 -0.000128 -0.000279 + 3 h -0.487284 3.135483 -0.463648 0.000836 -0.000111 0.000680 + 4 h 1.730647 -1.667953 -1.832312 -0.000304 -0.000144 0.000269 + 5 li 2.447260 1.566284 -2.427466 0.000321 0.000191 -0.000341 + 6 li 1.733614 -2.377179 1.694305 -0.000181 0.000046 -0.000206 + 7 li -2.395791 1.541439 2.494105 -0.000281 0.000223 0.000311 + 8 h 0.622384 3.075701 0.638376 -0.000879 -0.000080 -0.000631 - atom: 7 xyz: 3(-) wall time: 1510.4 date: Tue Feb 3 08:45:09 2015 + atom: 8 xyz: 2(+) wall time: 334.1 date: Tue Apr 9 18:00:47 2019 NWChem DFT Module @@ -48173,19 +85179,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1482.7 - Time prior to 1st pass: 1482.7 + Time after variat. SCF: 334.2 + Time prior to 1st pass: 334.2 - Total DFT energy = -31.959014067357 - One electron energy = -82.940828073872 - Coulomb energy = 37.348313286156 - Exchange-Corr. energy = -8.433107195762 - Nuclear repulsion energy = 22.066607916121 + Total DFT energy = -31.958972175106 + One electron energy = -82.897074760097 + Coulomb energy = 37.328213312024 + Exchange-Corr. energy = -8.432491652623 + Nuclear repulsion energy = 22.042380925590 - Numeric. integr. density = 15.000046912627 + Numeric. integr. density = 15.000000130924 - Total iterative time = 9.2s + Total iterative time = 3.2s @@ -48200,16 +85206,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000086 0.000099 -0.000048 - 2 h -1.802324 -1.687187 1.755489 -0.000080 0.000229 0.000114 - 3 h -0.485355 3.146842 -0.461705 0.000002 0.000001 0.000051 - 4 h 1.736216 -1.668779 -1.838406 0.000096 0.000196 -0.000079 - 5 li 2.431515 1.558354 -2.413919 0.000124 -0.000306 -0.000133 - 6 li 1.740465 -2.374422 1.701317 0.000055 0.000140 0.000047 - 7 li -2.382646 1.533755 2.469127 -0.000096 -0.000338 0.000040 - 8 h 0.634698 3.082886 0.640877 0.000000 0.000000 0.000000 + 1 li -1.817768 -2.245239 -1.800085 0.000192 -0.000027 0.000186 + 2 h -1.796298 -1.686466 1.751451 0.000253 -0.000121 -0.000306 + 3 h -0.487284 3.135483 -0.463648 0.000052 -0.000141 0.000043 + 4 h 1.730647 -1.667953 -1.832312 -0.000303 -0.000113 0.000259 + 5 li 2.447260 1.566284 -2.427466 0.000354 0.000136 -0.000372 + 6 li 1.733614 -2.377179 1.694305 -0.000188 0.000044 -0.000186 + 7 li -2.395791 1.541439 2.494105 -0.000365 0.000141 0.000363 + 8 h 0.632384 3.085701 0.638376 0.000005 0.000082 0.000013 - atom: 8 xyz: 1(+) wall time: 1533.5 date: Tue Feb 3 08:45:32 2015 + atom: 8 xyz: 2(-) wall time: 339.3 date: Tue Apr 9 18:00:52 2019 NWChem DFT Module @@ -48218,19 +85224,19 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1505.6 - Time prior to 1st pass: 1505.6 + Time after variat. SCF: 339.4 + Time prior to 1st pass: 339.4 - Total DFT energy = -31.959008786629 - One electron energy = -82.922531296327 - Coulomb energy = 37.340100118825 - Exchange-Corr. energy = -8.432228958755 - Nuclear repulsion energy = 22.055651349629 + Total DFT energy = -31.958971059706 + One electron energy = -82.911745938031 + Coulomb energy = 37.336051309783 + Exchange-Corr. energy = -8.432722497588 + Nuclear repulsion energy = 22.049446066130 - Numeric. integr. density = 15.000046259347 + Numeric. integr. density = 14.999999621264 - Total iterative time = 18.4s + Total iterative time = 3.3s @@ -48245,16 +85251,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000100 0.000050 -0.000077 - 2 h -1.802324 -1.687187 1.755489 -0.000069 0.000208 0.000050 - 3 h -0.485355 3.146842 -0.461705 -0.000774 0.000073 -0.000629 - 4 h 1.736216 -1.668779 -1.838406 0.000112 0.000254 -0.000062 - 5 li 2.431515 1.558354 -2.413919 0.000152 -0.000348 -0.000165 - 6 li 1.740465 -2.374422 1.701317 0.000047 0.000111 0.000084 - 7 li -2.382646 1.533755 2.479127 -0.000220 -0.000354 0.000193 - 8 h 0.644698 3.082886 0.640877 0.000851 0.000006 0.000607 + 1 li -1.817768 -2.245239 -1.800085 0.000187 -0.000012 0.000181 + 2 h -1.796298 -1.686466 1.751451 0.000296 -0.000083 -0.000288 + 3 h -0.487284 3.135483 -0.463648 0.000020 0.000032 0.000011 + 4 h 1.730647 -1.667953 -1.832312 -0.000285 -0.000076 0.000302 + 5 li 2.447260 1.566284 -2.427466 0.000350 0.000158 -0.000353 + 6 li 1.733614 -2.377179 1.694305 -0.000177 0.000012 -0.000176 + 7 li -2.395791 1.541439 2.494105 -0.000346 0.000163 0.000358 + 8 h 0.632384 3.065701 0.638376 -0.000045 -0.000194 -0.000035 - atom: 8 xyz: 1(-) wall time: 1565.4 date: Tue Feb 3 08:46:04 2015 + atom: 8 xyz: 3(+) wall time: 344.4 date: Tue Apr 9 18:00:57 2019 NWChem DFT Module @@ -48263,19 +85269,64 @@ task dft frequencies numerical Caching 1-el integrals - Time after variat. SCF: 1537.1 - Time prior to 1st pass: 1537.1 + Time after variat. SCF: 344.5 + Time prior to 1st pass: 344.5 - Total DFT energy = -31.959009111116 - One electron energy = -82.931789397905 - Coulomb energy = 37.343163023587 - Exchange-Corr. energy = -8.433437198550 - Nuclear repulsion energy = 22.063054461752 + Total DFT energy = -31.958968356983 + One electron energy = -82.899874957699 + Coulomb energy = 37.330662938896 + Exchange-Corr. energy = -8.432031130942 + Nuclear repulsion energy = 22.042274792762 - Numeric. integr. density = 15.000047126668 + Numeric. integr. density = 14.999999896057 - Total iterative time = 18.3s + Total iterative time = 3.2s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7536 (Exact = 0.7500) + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.817768 -2.245239 -1.800085 0.000176 -0.000041 0.000168 + 2 h -1.796298 -1.686466 1.751451 0.000286 -0.000052 -0.000286 + 3 h -0.487284 3.135483 -0.463648 -0.000579 -0.000001 -0.000726 + 4 h 1.730647 -1.667953 -1.832312 -0.000312 -0.000069 0.000273 + 5 li 2.447260 1.566284 -2.427466 0.000399 0.000077 -0.000437 + 6 li 1.733614 -2.377179 1.694305 -0.000157 0.000009 -0.000183 + 7 li -2.395791 1.541439 2.494105 -0.000375 0.000109 0.000390 + 8 h 0.632384 3.075701 0.648376 0.000562 -0.000031 0.000801 + + atom: 8 xyz: 3(-) wall time: 349.7 date: Tue Apr 9 18:01:03 2019 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 349.7 + Time prior to 1st pass: 349.7 + + + Total DFT energy = -31.958968006017 + One electron energy = -82.908988174325 + Coulomb energy = 37.333630500943 + Exchange-Corr. energy = -8.433200151835 + Nuclear repulsion energy = 22.049589819199 + + Numeric. integr. density = 14.999999864826 + + Total iterative time = 3.3s @@ -48290,275 +85341,95 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000068 0.000093 -0.000050 - 2 h -1.802324 -1.687187 1.755489 -0.000056 0.000153 0.000086 - 3 h -0.485355 3.146842 -0.461705 0.000794 -0.000043 0.000632 - 4 h 1.736216 -1.668779 -1.838406 0.000092 0.000158 -0.000085 - 5 li 2.431515 1.558354 -2.413919 0.000092 -0.000260 -0.000124 - 6 li 1.740465 -2.374422 1.701317 0.000049 0.000148 0.000033 - 7 li -2.382646 1.533755 2.479127 -0.000070 -0.000210 0.000096 - 8 h 0.624698 3.082886 0.640877 -0.000834 -0.000039 -0.000587 - - atom: 8 xyz: 2(+) wall time: 1597.3 date: Tue Feb 3 08:46:36 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 1568.8 - Time prior to 1st pass: 1568.8 - - - Total DFT energy = -31.959012606416 - One electron energy = -82.919826696946 - Coulomb energy = 37.337747583438 - Exchange-Corr. energy = -8.432724439556 - Nuclear repulsion energy = 22.055790946649 - - Numeric. integr. density = 15.000046509839 - - Total iterative time = 9.0s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7537 (Exact = 0.7500) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000081 0.000062 -0.000061 - 2 h -1.802324 -1.687187 1.755489 -0.000084 0.000163 0.000057 - 3 h -0.485355 3.146842 -0.461705 0.000025 -0.000077 0.000011 - 4 h 1.736216 -1.668779 -1.838406 0.000091 0.000189 -0.000095 - 5 li 2.431515 1.558354 -2.413919 0.000126 -0.000316 -0.000156 - 6 li 1.740465 -2.374422 1.701317 0.000043 0.000146 0.000054 - 7 li -2.382646 1.533755 2.479127 -0.000156 -0.000295 0.000148 - 8 h 0.634698 3.092886 0.640877 0.000036 0.000127 0.000041 - - atom: 8 xyz: 2(-) wall time: 1619.9 date: Tue Feb 3 08:46:58 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 1590.7 - Time prior to 1st pass: 1590.7 - - - Total DFT energy = -31.959012282521 - One electron energy = -82.934477954873 - Coulomb energy = 37.345523445295 - Exchange-Corr. energy = -8.432934332177 - Nuclear repulsion energy = 22.062876559235 - - Numeric. integr. density = 15.000047114758 - - Total iterative time = 13.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7537 (Exact = 0.7500) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000087 0.000080 -0.000067 - 2 h -1.802324 -1.687187 1.755489 -0.000041 0.000197 0.000078 - 3 h -0.485355 3.146842 -0.461705 -0.000025 0.000105 -0.000039 - 4 h 1.736216 -1.668779 -1.838406 0.000111 0.000223 -0.000052 - 5 li 2.431515 1.558354 -2.413919 0.000119 -0.000290 -0.000134 - 6 li 1.740465 -2.374422 1.701317 0.000054 0.000113 0.000064 - 7 li -2.382646 1.533755 2.479127 -0.000134 -0.000269 0.000141 - 8 h 0.634698 3.072886 0.640877 0.000003 -0.000159 0.000009 - - atom: 8 xyz: 3(+) wall time: 1646.9 date: Tue Feb 3 08:47:25 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 1617.6 - Time prior to 1st pass: 1617.6 - - - Total DFT energy = -31.959008813696 - One electron energy = -82.922565479757 - Coulomb energy = 37.340103853198 - Exchange-Corr. energy = -8.432237542172 - Nuclear repulsion energy = 22.055690355035 - - Numeric. integr. density = 15.000046126750 - - Total iterative time = 18.4s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7537 (Exact = 0.7500) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000097 0.000050 -0.000079 - 2 h -1.802324 -1.687187 1.755489 -0.000052 0.000227 0.000078 - 3 h -0.485355 3.146842 -0.461705 -0.000616 0.000072 -0.000769 - 4 h 1.736216 -1.668779 -1.838406 0.000083 0.000233 -0.000080 - 5 li 2.431515 1.558354 -2.413919 0.000169 -0.000374 -0.000220 - 6 li 1.740465 -2.374422 1.701317 0.000073 0.000112 0.000056 - 7 li -2.382646 1.533755 2.479127 -0.000163 -0.000325 0.000174 - 8 h 0.634698 3.082886 0.650877 0.000602 0.000005 0.000839 - - atom: 8 xyz: 3(-) wall time: 1678.7 date: Tue Feb 3 08:47:57 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 1649.2 - Time prior to 1st pass: 1649.2 - - - Total DFT energy = -31.959009266606 - One electron energy = -82.931754509408 - Coulomb energy = 37.343158781452 - Exchange-Corr. energy = -8.433428176549 - Nuclear repulsion energy = 22.063014637900 - - Numeric. integr. density = 15.000047250815 - - Total iterative time = 18.4s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7537 (Exact = 0.7500) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.825805 -2.249380 -1.808055 -0.000070 0.000093 -0.000048 - 2 h -1.802324 -1.687187 1.755489 -0.000074 0.000132 0.000058 - 3 h -0.485355 3.146842 -0.461705 0.000646 -0.000042 0.000760 - 4 h 1.736216 -1.668779 -1.838406 0.000120 0.000180 -0.000067 - 5 li 2.431515 1.558354 -2.413919 0.000075 -0.000233 -0.000068 - 6 li 1.740465 -2.374422 1.701317 0.000022 0.000148 0.000060 - 7 li -2.382646 1.533755 2.479127 -0.000126 -0.000239 0.000115 - 8 h 0.634698 3.082886 0.630877 -0.000592 -0.000038 -0.000809 + 1 li -1.817768 -2.245239 -1.800085 0.000203 0.000002 0.000199 + 2 h -1.796298 -1.686466 1.751451 0.000263 -0.000152 -0.000308 + 3 h -0.487284 3.135483 -0.463648 0.000689 -0.000110 0.000806 + 4 h 1.730647 -1.667953 -1.832312 -0.000275 -0.000120 0.000288 + 5 li 2.447260 1.566284 -2.427466 0.000304 0.000217 -0.000287 + 6 li 1.733614 -2.377179 1.694305 -0.000208 0.000046 -0.000179 + 7 li -2.395791 1.541439 2.494105 -0.000336 0.000195 0.000331 + 8 h 0.632384 3.075701 0.628376 -0.000639 -0.000079 -0.000850 finite difference hessian delta = 1.000000000000000E-002 - 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17 18 19 20 21 22 23 24 - 1 -0.00069325 -0.00717986 0.00113772 0.00052459 0.00023733 -0.00158358 0.00029457 -0.00133377 - 2 0.00431604 0.00139622 0.00087230 -0.00142076 -0.00272262 -0.00215145 -0.00087272 -0.00211962 - 3 -0.00067531 -0.00398637 -0.00092103 -0.00273261 -0.00148177 -0.00134868 0.00028513 -0.00154758 - 4 0.00161192 0.00281532 -0.00411646 0.00518052 0.00171896 -0.00067487 -0.00214305 0.00112244 - 5 -0.00607648 -0.00083425 0.00403079 -0.02528862 -0.00503023 0.00274874 -0.00171455 0.00473863 - 6 0.00017835 -0.00496872 0.00170985 -0.00622311 -0.00461481 -0.00178579 -0.00100533 0.00100522 - 7 0.00208806 -0.00161761 0.00215752 0.00348839 -0.00045923 -0.07840028 0.00251486 -0.06307484 - 8 -0.00113561 -0.00009876 -0.00091768 -0.00208862 0.00143148 0.00579263 -0.00905691 0.00572022 - 9 0.00204571 -0.00162881 0.00404807 0.00641620 -0.00665793 -0.06306267 0.00250351 -0.07641470 - 10 0.00020793 -0.00021980 0.00039650 -0.00087055 0.00062415 0.00098531 -0.00101259 -0.00183164 - 11 -0.00609340 0.00189331 -0.00092708 0.00003674 0.00090213 0.00478335 -0.00170500 0.00266178 - 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23 0.00160981 -0.00048960 -0.00112663 -0.00131137 0.00037516 0.00193173 0.01434049 0.00184493 - 24 -0.00178568 -0.00017795 -0.00184214 -0.00430964 0.00294178 0.05971760 0.00184493 0.08241406 + 17 18 19 20 21 22 23 24 + 1 -0.0008 -0.0073 0.0009 0.0006 0.0002 -0.0016 0.0003 -0.0013 + 2 0.0045 0.0014 0.0009 -0.0014 -0.0026 -0.0022 -0.0008 -0.0022 + 3 -0.0008 -0.0043 -0.0011 -0.0026 -0.0016 -0.0013 0.0003 -0.0015 + 4 0.0018 0.0029 -0.0037 0.0052 0.0022 -0.0008 -0.0022 0.0012 + 5 -0.0060 -0.0011 0.0040 -0.0237 -0.0049 0.0026 -0.0019 0.0050 + 6 0.0004 -0.0047 0.0021 -0.0062 -0.0042 -0.0018 -0.0009 0.0011 + 7 0.0024 -0.0012 0.0032 0.0042 -0.0017 -0.0786 0.0016 -0.0634 + 8 -0.0010 -0.0002 -0.0007 -0.0018 0.0014 0.0055 -0.0087 0.0055 + 9 0.0024 -0.0014 0.0053 0.0071 -0.0071 -0.0634 0.0016 -0.0766 + 10 0.0004 -0.0002 0.0007 -0.0009 0.0008 0.0010 -0.0009 -0.0018 + 11 -0.0060 0.0021 -0.0007 -0.0004 0.0007 0.0050 -0.0019 0.0025 + 12 0.0018 -0.0114 0.0008 0.0008 0.0007 0.0012 -0.0021 -0.0008 + 13 -0.0009 -0.0010 -0.0013 0.0002 -0.0003 0.0030 0.0002 0.0048 + 14 -0.0016 0.0027 -0.0002 -0.0002 0.0002 -0.0044 -0.0011 -0.0070 + 15 0.0026 -0.0013 -0.0003 -0.0001 -0.0013 -0.0022 -0.0009 -0.0075 + 16 -0.0036 0.0041 -0.0014 0.0027 -0.0010 -0.0001 -0.0005 0.0025 + 17 0.0100 -0.0036 0.0026 -0.0016 -0.0010 -0.0019 0.0016 -0.0018 + 18 -0.0036 0.0226 0.0003 -0.0007 0.0009 0.0025 -0.0005 -0.0002 + 19 0.0026 0.0003 0.0090 -0.0049 -0.0051 -0.0074 -0.0010 -0.0020 + 20 -0.0016 -0.0007 -0.0049 0.0303 0.0060 -0.0071 -0.0011 -0.0043 + 21 -0.0010 0.0009 -0.0051 0.0060 0.0096 0.0049 0.0002 0.0029 + 22 -0.0019 0.0025 -0.0074 -0.0071 0.0049 0.0844 0.0025 0.0601 + 23 0.0016 -0.0005 -0.0010 -0.0011 0.0002 0.0025 0.0138 0.0024 + 24 -0.0018 -0.0002 -0.0020 -0.0043 0.0029 0.0601 0.0024 0.0826 finite difference derivative dipole; delta = 1.000000000000000E-002 @@ -48566,92 +85437,93 @@ task dft frequencies numerical X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.5053 [ 2.4271] - d_dipole_x/ = 0.2482 [ 1.1923] - d_dipole_x/ = 0.0116 [ 0.0557] - d_dipole_x/ = -0.3200 [ -1.5370] - d_dipole_x/ = -0.0406 [ -0.1952] - d_dipole_x/ = 0.2131 [ 1.0235] - d_dipole_x/ = -0.1320 [ -0.6341] - d_dipole_x/ = 0.0330 [ 0.1585] - d_dipole_x/ = 0.1760 [ 0.8454] - d_dipole_x/ = -0.3183 [ -1.5288] - d_dipole_x/ = 0.0241 [ 0.1157] - d_dipole_x/ = 0.2144 [ 1.0299] - d_dipole_x/ = 0.4775 [ 2.2934] - d_dipole_x/ = 0.0047 [ 0.0228] - d_dipole_x/ = -0.3631 [ -1.7438] - d_dipole_x/ = 0.4939 [ 2.3723] - d_dipole_x/ = -0.2449 [ -1.1763] - d_dipole_x/ = -0.0003 [ -0.0012] - d_dipole_x/ = 0.4771 [ 2.2916] - d_dipole_x/ = 0.0127 [ 0.0610] - d_dipole_x/ = -0.3572 [ -1.7159] - d_dipole_x/ = -0.1738 [ -0.8350] - d_dipole_x/ = -0.0395 [ -0.1897] - d_dipole_x/ = 0.1357 [ 0.6518] + d_dipole_x/ = 0.4776 [ 2.2939] + d_dipole_x/ = 0.2805 [ 1.3473] + d_dipole_x/ = 0.0132 [ 0.0633] + d_dipole_x/ = -0.2472 [ -1.1875] + d_dipole_x/ = -0.0525 [ -0.2522] + d_dipole_x/ = 0.2586 [ 1.2421] + d_dipole_x/ = -0.1302 [ -0.6255] + d_dipole_x/ = 0.0731 [ 0.3511] + d_dipole_x/ = 0.1802 [ 0.8655] + d_dipole_x/ = -0.2454 [ -1.1786] + d_dipole_x/ = 0.0323 [ 0.1550] + d_dipole_x/ = 0.2601 [ 1.2493] + d_dipole_x/ = 0.4307 [ 2.0690] + d_dipole_x/ = 0.0092 [ 0.0440] + d_dipole_x/ = -0.4272 [ -2.0521] + d_dipole_x/ = 0.4657 [ 2.2368] + d_dipole_x/ = -0.2762 [ -1.3266] + d_dipole_x/ = -0.0007 [ -0.0035] + d_dipole_x/ = 0.4281 [ 2.0561] + d_dipole_x/ = 0.0107 [ 0.0514] + d_dipole_x/ = -0.4200 [ -2.0174] + d_dipole_x/ = -0.1726 [ -0.8289] + d_dipole_x/ = -0.0757 [ -0.3637] + d_dipole_x/ = 0.1389 [ 0.6671] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0128 [ 0.0615] - d_dipole_y/ = 0.5880 [ 2.8242] - d_dipole_y/ = 0.0130 [ 0.0626] - d_dipole_y/ = -0.0104 [ -0.0500] - d_dipole_y/ = -0.4718 [ -2.2663] - d_dipole_y/ = -0.0060 [ -0.0287] - d_dipole_y/ = 0.6947 [ 3.3367] - d_dipole_y/ = -0.1127 [ -0.5415] - d_dipole_y/ = 0.6854 [ 3.2921] - d_dipole_y/ = -0.0064 [ -0.0305] - d_dipole_y/ = -0.4714 [ -2.2643] - d_dipole_y/ = -0.0098 [ -0.0472] - d_dipole_y/ = 0.1191 [ 0.5719] - d_dipole_y/ = 0.4546 [ 2.1836] - d_dipole_y/ = -0.1065 [ -0.5116] - d_dipole_y/ = -0.0077 [ -0.0371] - d_dipole_y/ = 0.6050 [ 2.9059] - d_dipole_y/ = -0.0070 [ -0.0335] - d_dipole_y/ = -0.1026 [ -0.4926] - d_dipole_y/ = 0.4536 [ 2.1786] - d_dipole_y/ = 0.1188 [ 0.5707] - d_dipole_y/ = -0.6996 [ -3.3605] - d_dipole_y/ = -0.0317 [ -0.1523] - d_dipole_y/ = -0.6878 [ -3.3035] + d_dipole_y/ = 0.0245 [ 0.1177] + d_dipole_y/ = 0.5820 [ 2.7954] + d_dipole_y/ = 0.0247 [ 0.1187] + d_dipole_y/ = -0.0180 [ -0.0866] + d_dipole_y/ = -0.4518 [ -2.1699] + d_dipole_y/ = -0.0021 [ -0.0099] + d_dipole_y/ = 0.6972 [ 3.3490] + d_dipole_y/ = -0.1016 [ -0.4882] + d_dipole_y/ = 0.6876 [ 3.3029] + d_dipole_y/ = -0.0026 [ -0.0127] + d_dipole_y/ = -0.4512 [ -2.1672] + d_dipole_y/ = -0.0177 [ -0.0849] + d_dipole_y/ = 0.1534 [ 0.7367] + d_dipole_y/ = 0.4195 [ 2.0150] + d_dipole_y/ = -0.1382 [ -0.6640] + d_dipole_y/ = -0.0190 [ -0.0911] + d_dipole_y/ = 0.6036 [ 2.8991] + d_dipole_y/ = -0.0180 [ -0.0863] + d_dipole_y/ = -0.1336 [ -0.6416] + d_dipole_y/ = 0.4181 [ 2.0080] + d_dipole_y/ = 0.1533 [ 0.7362] + d_dipole_y/ = -0.7021 [ -3.3721] + d_dipole_y/ = -0.0169 [ -0.0811] + d_dipole_y/ = -0.6898 [ -3.3135] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0105 [ 0.0503] - d_dipole_z/ = 0.2450 [ 1.1767] - d_dipole_z/ = 0.5059 [ 2.4298] - d_dipole_z/ = 0.2145 [ 1.0301] - d_dipole_z/ = 0.0250 [ 0.1202] - d_dipole_z/ = -0.3244 [ -1.5583] - d_dipole_z/ = 0.1788 [ 0.8588] - d_dipole_z/ = 0.0335 [ 0.1609] - d_dipole_z/ = -0.1340 [ -0.6434] - d_dipole_z/ = 0.2134 [ 1.0248] - d_dipole_z/ = -0.0408 [ -0.1961] - d_dipole_z/ = -0.3269 [ -1.5699] - d_dipole_z/ = -0.3569 [ -1.7144] - d_dipole_z/ = 0.0106 [ 0.0509] - d_dipole_z/ = 0.4880 [ 2.3441] - d_dipole_z/ = 0.0011 [ 0.0052] - d_dipole_z/ = -0.2406 [ -1.1558] - d_dipole_z/ = 0.4922 [ 2.3642] - d_dipole_z/ = -0.3637 [ -1.7469] - d_dipole_z/ = 0.0027 [ 0.0132] - d_dipole_z/ = 0.4896 [ 2.3514] - d_dipole_z/ = 0.1327 [ 0.6375] - d_dipole_z/ = -0.0376 [ -0.1806] - d_dipole_z/ = -0.1818 [ -0.8733] + d_dipole_z/ = 0.0119 [ 0.0572] + d_dipole_z/ = 0.2767 [ 1.3290] + d_dipole_z/ = 0.4786 [ 2.2990] + d_dipole_z/ = 0.2599 [ 1.2483] + d_dipole_z/ = 0.0335 [ 0.1608] + d_dipole_z/ = -0.2535 [ -1.2174] + d_dipole_z/ = 0.1833 [ 0.8806] + d_dipole_z/ = 0.0731 [ 0.3509] + d_dipole_z/ = -0.1321 [ -0.6346] + d_dipole_z/ = 0.2589 [ 1.2436] + d_dipole_z/ = -0.0528 [ -0.2534] + d_dipole_z/ = -0.2558 [ -1.2285] + d_dipole_z/ = -0.4194 [ -2.0143] + d_dipole_z/ = 0.0083 [ 0.0399] + d_dipole_z/ = 0.4410 [ 2.1181] + d_dipole_z/ = 0.0006 [ 0.0028] + d_dipole_z/ = -0.2712 [ -1.3025] + d_dipole_z/ = 0.4641 [ 2.2292] + d_dipole_z/ = -0.4280 [ -2.0556] + d_dipole_z/ = 0.0068 [ 0.0325] + d_dipole_z/ = 0.4451 [ 2.1380] + d_dipole_z/ = 0.1357 [ 0.6516] + d_dipole_z/ = -0.0731 [ -0.3510] + d_dipole_z/ = -0.1809 [ -0.8689] - triangle hessian written to - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.hess - derivative dipole written to - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.fd_ddipol - e + stpr_wrt_fd_from_sq: overwrite of existing file: + /dtemp/emsls49645/edo/metagga_dat.hess + stpr_wrt_fd_dipole: overwrite of existing file + /dtemp/emsls49645/edo/metagga_dat.fd_ddipole + triangle hessian written to /dtemp/emsls49645/edo/metagga_dat.hess + derivative dipole written to /dtemp/emsls49645/edo/metagga_dat.fd_ddipole Deleting state for dft with suffix hess - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs + /dtemp/emsls49645/edo/metagga_dat.movecs @@ -48668,14 +85540,14 @@ task dft frequencies numerical ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 -1.8258049D+00 -2.2493797D+00 -1.8080547D+00 7.0160000D+00 - H 2 -1.8023241D+00 -1.6871874D+00 1.7554892D+00 1.0078250D+00 - H 3 -4.8535525D-01 3.1468420D+00 -4.6170547D-01 1.0078250D+00 - H 4 1.7362163D+00 -1.6687788D+00 -1.8384059D+00 1.0078250D+00 - Li 5 2.4315148D+00 1.5583538D+00 -2.4139193D+00 7.0160000D+00 - Li 6 1.7404652D+00 -2.3744220D+00 1.7013171D+00 7.0160000D+00 - Li 7 -2.3826458D+00 1.5337547D+00 2.4791274D+00 7.0160000D+00 - H 8 6.3469785D-01 3.0828858D+00 6.4087725D-01 1.0078250D+00 + Li 1 -1.8177676D+00 -2.2452391D+00 -1.8000853D+00 7.0160000D+00 + H 2 -1.7962978D+00 -1.6864664D+00 1.7514513D+00 1.0078250D+00 + H 3 -4.8728375D-01 3.1354830D+00 -4.6364797D-01 1.0078250D+00 + H 4 1.7306468D+00 -1.6679528D+00 -1.8323122D+00 1.0078250D+00 + Li 5 2.4472598D+00 1.5662835D+00 -2.4274657D+00 7.0160000D+00 + Li 6 1.7336140D+00 -2.3771795D+00 1.6943048D+00 7.0160000D+00 + Li 7 -2.3957912D+00 1.5414386D+00 2.4941045D+00 7.0160000D+00 + H 8 6.3238383D-01 3.0757011D+00 6.3837611D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -48688,56 +85560,56 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.32040D+00 - 2 4.12488D-01 1.38326D+00 - 3 5.99538D-01 4.00046D-01 3.31333D+00 - 4 -1.90173D+00 -9.26730D-02 -1.35133D-01 2.43902D+01 - 5 3.81996D-01 -2.24597D+00 -6.76378D-01 -5.81590D+00 3.57620D+01 - 6 1.04029D+00 -5.62606D-01 -4.58114D+00 -8.27158D+00 6.77103D+00 2.52190D+01 - 7 2.58387D-02 6.05832D-01 9.83861D-01 7.24453D-01 -4.91799D+00 9.10095D-01 8.31709D+01 - 8 1.67187D-01 5.96943D-01 1.72559D-01 9.83482D-01 -1.49086D+00 2.02624D+00 -9.41351D+00 1.53434D+01 - 9 9.80516D-01 6.01884D-01 -2.97312D-03 -1.90518D+00 -2.55302D+00 -7.89736D-01 5.83697D+01 -9.28586D+00 8.12665D+01 - 10 -4.54141D+00 -5.76995D-01 1.08016D+00 -4.05269D+00 6.02309D-01 4.18715D+00 -6.70769D-01 2.12971D+00 8.28552D-01 2.48344D+01 - 11 -6.76145D-01 -2.25502D+00 3.93730D-01 -4.57810D-01 4.33535D+00 6.41931D-01 -2.26014D+00 -1.37613D+00 -4.55037D+00 6.65592D+00 - 12 -9.50764D-02 -8.63641D-02 -1.91624D+00 4.14684D+00 -4.35213D-01 -4.19811D+00 -1.66534D+00 8.91626D-01 6.78557D-01 -8.22046D+00 - 13 -2.09267D-01 -3.87292D-01 3.71165D-02 1.81197D-01 3.34728D-01 2.40323D-01 -2.50116D+00 5.27441D-01 -1.16397D-01 -1.68810D+00 - 14 -3.87409D-01 -2.07288D-01 7.94754D-02 3.27831D-01 2.02650D-02 -3.32991D-01 2.41936D+00 -7.78320D-01 1.26071D+00 -2.27271D+00 - 15 -1.28233D-01 1.28334D-01 1.65368D-01 2.33740D-01 -3.52617D-01 1.34655D-01 1.59180D+00 -3.54559D-01 7.93544D-01 6.25284D-01 - 16 -6.00374D-01 2.00773D-01 -1.02236D+00 -4.50755D+00 6.95271D-01 -3.76094D-02 -6.34164D-01 -3.58091D-02 -6.11342D-01 -1.85328D+00 - 17 -9.88092D-02 6.15171D-01 -9.62529D-02 6.06185D-01 -2.28515D+00 6.70719D-02 7.85246D-01 -4.27065D-01 7.69320D-01 7.81945D-02 - 18 -1.02335D+00 1.99005D-01 -5.68183D-01 1.05874D+00 -3.13731D-01 -1.86856D+00 -6.08325D-01 -3.71399D-02 -6.12538D-01 -8.26578D-02 - 19 1.62160D-01 1.24331D-01 -1.31276D-01 -1.54805D+00 1.51584D+00 6.43014D-01 8.11367D-01 -3.45107D-01 1.52233D+00 1.49109D-01 - 20 7.47702D-02 -2.02504D-01 -3.89483D-01 1.94821D+00 -9.51016D+00 -2.34029D+00 1.31186D+00 -7.85455D-01 2.41291D+00 -3.27383D-01 - 21 3.38270D-02 -3.88059D-01 -2.11199D-01 6.46440D-01 -1.89169D+00 -1.73547D+00 -1.72701D-01 5.38328D-01 -2.50381D+00 2.34721D-01 - 22 -5.95529D-01 -8.09084D-01 -5.07192D-01 -6.69629D-01 2.72740D+00 -1.77193D+00 -7.77916D+01 5.74766D+00 -6.25730D+01 9.77658D-01 - 23 1.10777D-01 -3.28200D-01 1.07228D-01 -2.12641D+00 -1.70124D+00 -9.97528D-01 2.49534D+00 -8.98659D+00 2.48407D+00 -1.00473D+00 - 24 -5.01585D-01 -7.97116D-01 -5.81990D-01 1.11373D+00 4.70184D+00 9.97412D-01 -6.25851D+01 5.67581D+00 -7.58214D+01 -1.81742D+00 + 1 3.28159D+00 + 2 4.29072D-01 1.35221D+00 + 3 6.18608D-01 4.15484D-01 3.26579D+00 + 4 -1.74535D+00 -1.71534D-01 -1.21209D-01 2.32978D+01 + 5 3.44577D-01 -2.20336D+00 -6.76128D-01 -5.59284D+00 3.46722D+01 + 6 1.04652D+00 -6.55609D-01 -4.39147D+00 -8.73036D+00 6.57049D+00 2.41183D+01 + 7 1.20460D-02 6.26324D-01 9.83977D-01 7.72589D-01 -5.12944D+00 9.43579D-01 8.33045D+01 + 8 1.66328D-01 5.23587D-01 1.71311D-01 8.68758D-01 -1.60494D+00 2.01912D+00 -9.32006D+00 1.49184D+01 + 9 9.81802D-01 6.24036D-01 -1.49975D-02 -1.91403D+00 -2.46777D+00 -8.36857D-01 5.87591D+01 -9.21355D+00 8.13734D+01 + 10 -4.37006D+00 -6.75352D-01 1.08331D+00 -4.45225D+00 6.14910D-01 4.00369D+00 -8.55350D-01 2.03553D+00 1.00597D+00 2.37742D+01 + 11 -6.81702D-01 -2.21103D+00 3.58593D-01 -4.80892D-01 4.43329D+00 6.82536D-01 -2.52401D+00 -1.57984D+00 -5.05829D+00 6.47732D+00 + 12 -8.19296D-02 -1.63735D-01 -1.75957D+00 3.95552D+00 -4.30430D-01 -4.57847D+00 -1.91109D+00 8.16763D-01 7.73169D-01 -8.67857D+00 + 13 -2.26160D-01 -3.66660D-01 2.71423D-02 2.70744D-01 2.41537D-01 3.03781D-01 -2.65427D+00 5.22500D-01 -5.71764D-01 -1.52497D+00 + 14 -3.71667D-01 -2.09656D-01 8.66162D-02 3.06836D-01 -1.41588D-01 -3.38126D-01 2.68921D+00 -6.73167D-01 1.52197D+00 -2.26694D+00 + 15 -1.53351D-01 1.33808D-01 1.34028D-01 3.06590D-01 -2.76321D-01 2.32333D-01 2.05906D+00 -2.86632D-01 1.19639D+00 7.83973D-01 + 16 -6.45927D-01 1.99897D-01 -1.03510D+00 -4.29296D+00 7.57594D-01 -4.82668D-02 -5.58750D-01 -6.02768D-02 -4.74224D-01 -1.75671D+00 + 17 -1.12765D-01 6.48359D-01 -1.09784D-01 6.77966D-01 -2.24452D+00 1.35397D-01 9.08720D-01 -3.68148D-01 8.93118D-01 1.49139D-01 + 18 -1.03670D+00 1.97999D-01 -6.12402D-01 1.09142D+00 -4.28372D-01 -1.77416D+00 -4.69255D-01 -6.08681D-02 -5.39721D-01 -9.18837D-02 + 19 1.30876D-01 1.30426D-01 -1.56598D-01 -1.38770D+00 1.49580D+00 7.99892D-01 1.21203D+00 -2.78401D-01 1.98093D+00 2.45346D-01 + 20 8.22346D-02 -2.04805D-01 -3.73748D-01 1.96369D+00 -8.91755D+00 -2.33009D+00 1.57756D+00 -6.82776D-01 2.68447D+00 -3.32889D-01 + 21 2.36448D-02 -3.68502D-01 -2.27825D-01 8.11416D-01 -1.85942D+00 -1.57177D+00 -6.28888D-01 5.33096D-01 -2.65946D+00 3.01130D-01 + 22 -5.91466D-01 -8.24501D-01 -5.06107D-01 -7.69522D-01 2.57977D+00 -1.76766D+00 -7.79830D+01 5.47835D+00 -6.29102D+01 1.03131D+00 + 23 9.96179D-02 -2.95301D-01 9.69594D-02 -2.13420D+00 -1.87034D+00 -8.84330D-01 1.58816D+00 -8.59912D+00 1.59194D+00 -8.94326D-01 + 24 -5.01493D-01 -8.12865D-01 -5.79461D-01 1.17043D+00 4.91828D+00 1.06136D+00 -6.29296D+01 5.42153D+00 -7.59804D+01 -1.81426D+00 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 3.59523D+01 - 12 -5.92505D+00 2.45818D+01 - 13 -1.83148D+00 6.27754D-01 1.44878D+00 - 14 -9.57456D+00 1.95402D+00 7.89308D-01 4.52350D+00 - 15 1.51413D+00 -1.54551D+00 -6.88370D-01 -6.53050D-01 1.41577D+00 - 16 -3.06554D-01 1.01189D+00 1.20595D-01 -1.09025D-01 6.94107D-02 3.28903D+00 - 17 -2.29151D+00 6.22083D-01 -1.14232D-01 -2.22392D-01 3.83790D-01 -5.07856D-01 1.47848D+00 - 18 7.12009D-01 -4.51399D+00 -1.33690D-01 3.50616D-01 -1.83491D-01 5.60318D-01 -5.05555D-01 3.26483D+00 - 19 -3.48643D-01 2.29276D-01 -1.65421D-01 -3.05884D-02 -2.46678D-02 -1.81796D-01 3.86654D-01 5.17257D-02 1.40184D+00 - 20 1.38154D-02 3.33372D-01 -2.57150D-02 3.79325D-02 3.59590D-02 3.99721D-01 -2.30451D-01 -1.00676D-01 -6.50673D-01 4.49795D+00 - 21 3.39259D-01 1.76237D-01 -2.85835D-02 4.00834D-02 -1.62086D-01 -1.09131D-01 -1.43716D-01 1.56641D-01 -6.94302D-01 8.12889D-01 - 22 4.74622D+00 1.12677D+00 1.13212D+00 -1.65083D+00 -7.68309D-01 -3.28607D-02 -6.91646D-01 9.58602D-01 -2.81656D+00 -2.69321D+00 - 23 -1.69176D+00 -2.11748D+00 1.31162D-01 -4.85027D-01 -4.14106D-01 -1.96382D-01 6.05393D-01 -1.84121D-01 -4.23685D-01 -4.93161D-01 - 24 2.64111D+00 -6.49871D-01 1.76375D+00 -2.64343D+00 -2.84526D+00 9.60188D-01 -6.71532D-01 -6.69209D-02 -6.92762D-01 -1.62071D+00 + 11 3.48152D+01 + 12 -5.69354D+00 2.35202D+01 + 13 -1.80385D+00 7.95119D-01 1.34237D+00 + 14 -8.96269D+00 1.96915D+00 8.35185D-01 4.34030D+00 + 15 1.49320D+00 -1.39543D+00 -7.14677D-01 -6.98746D-01 1.30332D+00 + 16 -4.19301D-01 1.04501D+00 1.23690D-01 -9.58564D-02 3.30223D-02 3.23899D+00 + 17 -2.25346D+00 6.92346D-01 -1.33977D-01 -2.34314D-01 3.69086D-01 -5.12857D-01 1.43117D+00 + 18 7.75096D-01 -4.30222D+00 -1.45830D-01 3.80673D-01 -1.92385D-01 5.79186D-01 -5.11018D-01 3.21549D+00 + 19 -2.72136D-01 3.04207D-01 -1.87844D-01 -2.41966D-02 -4.69394D-02 -1.99977D-01 3.65775D-01 3.92808D-02 1.28876D+00 + 20 -1.47708D-01 3.11552D-01 2.85378D-02 -3.24773D-02 -2.07118D-02 3.81881D-01 -2.29541D-01 -1.04792D-01 -6.95556D-01 4.32229D+00 + 21 2.45412D-01 2.63808D-01 -4.65612D-02 3.26070D-02 -1.86163D-01 -1.40005D-01 -1.43048D-01 1.22905D-01 -7.21643D-01 8.57121D-01 + 22 4.96704D+00 1.17937D+00 1.13053D+00 -1.65760D+00 -8.15131D-01 -3.76394D-02 -7.02243D-01 9.53784D-01 -2.78936D+00 -2.67702D+00 + 23 -1.85216D+00 -2.12011D+00 7.31494D-02 -4.11677D-01 -3.49258D-01 -1.99544D-01 5.98362D-01 -1.88176D-01 -3.57947D-01 -4.19480D-01 + 24 2.48837D+00 -7.57001D-01 1.79833D+00 -2.62823D+00 -2.81875D+00 9.56464D-01 -6.83026D-01 -7.24250D-02 -7.43251D-01 -1.62675D+00 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.47749D+00 - 22 1.81903D+00 8.35859D+01 - 23 1.41085D-01 1.91673D+00 1.42291D+01 - 24 1.10630D+00 5.92539D+01 1.83060D+00 8.17742D+01 + 21 1.37370D+00 + 22 1.84863D+00 8.37578D+01 + 23 8.11371D-02 2.44766D+00 1.37150D+01 + 24 1.10557D+00 5.95898D+01 2.35297D+00 8.19162D+01 @@ -48748,119 +85620,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - Frequency -79.12 -33.62 -18.96 22.41 33.98 44.56 + Frequency -13.04 -11.01 -6.45 -4.01 9.56 16.27 - 1 -0.03776 -0.18885 0.04479 0.08797 -0.02736 0.09051 - 2 -0.06399 0.06682 0.11369 -0.13643 -0.05163 -0.07193 - 3 -0.05388 0.08423 -0.17695 0.02318 0.05047 0.10292 - 4 -0.04900 -0.12884 -0.02402 -0.01112 0.14648 0.06696 - 5 -0.09708 0.15513 0.09738 -0.02207 -0.00359 0.08935 - 6 -0.04631 0.07023 -0.17352 0.00521 0.04055 0.07205 - 7 -0.34463 0.01632 0.09642 0.12851 0.08921 -0.08862 - 8 -0.16852 0.04105 0.07423 -0.10018 -0.04084 0.03939 - 9 -0.30210 -0.06629 -0.15339 -0.08760 -0.06336 -0.12413 - 10 -0.03607 -0.16615 0.05511 0.09422 -0.02374 0.06363 - 11 -0.04880 -0.07780 0.04985 -0.17725 -0.08199 0.06175 - 12 -0.04868 0.02996 -0.09809 0.10889 -0.12763 0.06380 - 13 -0.04646 -0.04608 0.13130 0.15095 -0.02348 -0.02537 - 14 -0.07069 -0.12078 0.03489 -0.19929 -0.09215 0.04815 - 15 -0.12286 -0.05152 -0.07914 0.04884 -0.18887 -0.09986 - 16 -0.04279 -0.15508 -0.03464 -0.01604 0.14097 0.10073 - 17 -0.04481 0.01575 0.03820 -0.07116 -0.03685 0.23987 - 18 -0.05390 0.04488 -0.09979 0.13237 -0.11985 0.10288 - 19 -0.14724 -0.01507 0.00558 0.00678 0.20364 -0.06442 - 20 -0.12437 0.18923 0.10362 0.01088 0.01049 0.09026 - 21 -0.02553 0.00956 -0.17654 -0.11160 0.02983 -0.04543 - 22 -0.34591 0.02452 0.06836 0.09309 0.14163 -0.08766 - 23 0.01659 0.03139 0.06386 -0.09093 -0.04516 0.11148 - 24 -0.30040 -0.07693 -0.12675 -0.05010 -0.11657 -0.12662 + 1 -0.05036 -0.10954 0.17958 -0.00860 0.05142 -0.09722 + 2 -0.18959 0.12380 -0.07257 0.01973 -0.04944 -0.03443 + 3 -0.00900 -0.17019 -0.11746 -0.08609 0.01014 0.09304 + 4 -0.05167 -0.17230 0.01983 0.12041 0.05077 -0.03836 + 5 -0.14539 0.01047 -0.00269 -0.02781 -0.13274 0.10855 + 6 -0.01604 -0.15239 -0.12780 -0.07949 0.02347 0.07003 + 7 -0.18806 0.05932 0.05731 0.05307 0.13355 0.11940 + 8 -0.14178 0.03127 -0.03054 -0.00197 -0.10694 -0.02915 + 9 -0.08598 0.03056 -0.16388 -0.06293 0.13129 -0.13722 + 10 -0.06541 -0.08726 0.17444 -0.00827 0.06211 -0.07612 + 11 -0.09950 -0.00859 -0.03064 0.01063 -0.11199 -0.16735 + 12 -0.02926 -0.06881 0.02427 -0.20590 0.03465 0.03150 + 13 -0.14837 0.04593 0.15862 -0.01883 0.11844 0.03848 + 14 -0.08906 -0.01617 -0.03306 0.01661 -0.11028 -0.21747 + 15 -0.07035 0.04910 -0.00923 -0.18617 0.11045 -0.10665 + 16 -0.03413 -0.19671 0.03078 0.11632 0.03851 -0.06488 + 17 -0.05587 -0.12099 0.03846 -0.03666 -0.19451 -0.02487 + 18 -0.02045 -0.09137 0.03793 -0.21521 0.01780 0.06054 + 19 -0.12973 -0.06808 -0.04830 0.15360 0.10335 0.08932 + 20 -0.15109 0.00935 0.00388 -0.03602 -0.13922 0.16008 + 21 -0.05327 -0.06335 -0.21282 -0.01702 0.09501 -0.05407 + 22 -0.18227 0.03150 0.01101 0.09208 0.12940 0.12880 + 23 -0.09564 -0.04470 0.00405 -0.01907 -0.14624 -0.02764 + 24 -0.08914 0.05473 -0.11494 -0.10346 0.13348 -0.14673 7 8 9 10 11 12 - Frequency 91.80 180.17 193.19 227.27 252.18 307.12 + Frequency 115.92 159.32 168.03 221.17 259.85 303.22 - 1 0.04708 -0.04910 -0.06208 -0.14046 0.11230 0.05403 - 2 0.18100 -0.02938 -0.18617 -0.00384 -0.00284 -0.15175 - 3 0.06035 -0.06198 -0.06046 0.14033 -0.10648 0.05324 - 4 0.07247 -0.07752 -0.05726 0.07701 0.07406 -0.02531 - 5 0.03937 -0.01344 0.01625 0.00493 0.17782 0.05929 - 6 0.08969 -0.05651 -0.07051 0.06843 -0.07009 0.02424 - 7 -0.22284 0.14196 -0.18952 -0.01171 -0.00247 0.05823 - 8 -0.11079 -0.10516 0.11257 0.00595 0.01246 0.12404 - 9 -0.23780 0.14210 -0.19119 0.00040 -0.03462 0.06358 - 10 0.08103 -0.04642 -0.07455 -0.07213 0.07407 0.02239 - 11 0.03042 -0.02580 0.02812 -0.00180 -0.17041 0.06517 - 12 0.07531 -0.08706 -0.04702 -0.07652 -0.06785 -0.02430 - 13 0.17344 0.15310 0.04197 0.10662 -0.12138 0.10447 - 14 -0.00885 -0.07580 0.04435 -0.00285 -0.13503 0.13064 - 15 0.02491 -0.04852 0.14938 0.12741 0.11026 -0.10722 - 16 0.04471 -0.03914 -0.06618 0.14991 0.09175 -0.05922 - 17 -0.04103 0.19455 0.08257 0.00105 -0.00611 -0.15329 - 18 0.04846 -0.05092 -0.05387 -0.15368 -0.09282 -0.05743 - 19 0.04912 -0.06506 0.16479 -0.12228 -0.09874 -0.10624 - 20 0.01328 -0.07307 0.03954 0.00726 0.14470 0.12279 - 21 0.16082 0.16410 0.03639 -0.10589 0.11633 0.10664 - 22 -0.22125 0.13201 -0.18754 0.00054 -0.00113 0.04430 - 23 0.13081 -0.26533 0.19353 0.00944 0.02846 0.07755 - 24 -0.23772 0.13346 -0.18769 -0.01209 -0.03621 0.05005 + 1 -0.01717 0.00257 -0.07699 0.14471 0.09564 0.04489 + 2 -0.11299 0.11689 -0.16393 0.00060 0.00046 -0.15912 + 3 -0.01874 0.00255 -0.07620 -0.14744 -0.09726 0.04339 + 4 -0.05012 -0.01372 -0.10829 -0.08067 0.06720 -0.01729 + 5 -0.00073 -0.00926 0.00425 0.00457 0.17476 0.06809 + 6 -0.05083 0.02297 -0.10424 -0.08108 -0.06066 0.02045 + 7 0.42784 0.01663 -0.12119 0.00835 0.03397 0.01089 + 8 0.15791 -0.16459 -0.00578 0.00006 0.00039 0.16870 + 9 0.42376 0.01577 -0.11954 -0.00867 -0.03663 0.01173 + 10 -0.05054 0.02329 -0.10636 0.08209 0.06044 0.01975 + 11 -0.00028 -0.00904 0.00437 -0.00466 -0.17392 0.06853 + 12 -0.05033 -0.01423 -0.10652 0.07909 -0.06890 -0.01735 + 13 -0.04035 0.14530 0.11578 -0.11760 -0.11326 0.10562 + 14 0.00180 -0.08437 -0.00786 0.00376 -0.14634 0.12391 + 15 -0.03380 -0.16314 0.09833 -0.11464 0.11013 -0.10249 + 16 -0.01368 0.00826 -0.07147 -0.14383 0.09764 -0.05010 + 17 0.10338 0.10279 0.18168 -0.00085 0.00049 -0.15615 + 18 -0.01413 0.00842 -0.06937 0.14594 -0.09921 -0.05023 + 19 -0.03597 -0.16064 0.10029 0.11679 -0.10878 -0.10146 + 20 -0.00018 -0.08606 -0.00771 -0.00383 0.14538 0.12261 + 21 -0.03829 0.14771 0.11366 0.11586 0.11557 0.10803 + 22 0.41918 0.00345 -0.12091 -0.01027 0.03491 -0.00796 + 23 -0.19719 -0.16835 -0.00345 -0.00001 0.00112 0.17107 + 24 0.41341 0.00296 -0.11935 0.01024 -0.03761 -0.00666 13 14 15 16 17 18 - Frequency 364.50 415.67 528.60 662.44 666.31 753.98 + Frequency 355.69 408.37 524.60 627.17 645.28 738.60 - 1 -0.14215 -0.11276 -0.00904 -0.06262 -0.04921 0.05174 - 2 -0.02095 -0.03820 0.00054 -0.02309 -0.00067 0.00021 - 3 -0.14097 -0.11133 0.01300 -0.06298 0.04787 -0.05346 - 4 0.03301 -0.02045 -0.03332 0.42769 -0.46501 -0.39918 - 5 0.02454 0.00462 0.01651 -0.01774 0.02563 -0.36217 - 6 -0.03464 0.02081 0.04589 0.42166 -0.46016 0.38769 - 7 0.06397 -0.06164 0.44827 0.06088 0.10339 0.01123 - 8 0.42513 -0.48954 0.00435 -0.28547 -0.00443 0.00388 - 9 0.06496 -0.06070 -0.45756 0.04993 -0.10008 -0.00518 - 10 -0.03468 0.02261 -0.06033 0.41246 0.48460 -0.37690 - 11 0.02242 0.00322 -0.01572 -0.02030 -0.02600 0.35713 - 12 0.03379 -0.02110 0.01868 0.40055 0.47301 0.41312 - 13 0.03783 0.00004 -0.04750 -0.00598 -0.01878 0.00040 - 14 -0.03289 0.10900 0.07136 0.00145 0.00308 -0.04743 - 15 -0.04575 0.00751 0.04855 -0.00754 -0.01573 -0.00261 - 16 0.14356 0.11012 -0.01358 -0.06365 0.04599 0.05347 - 17 -0.03976 -0.04301 -0.00109 0.02722 0.00073 0.00033 - 18 0.14217 0.10681 0.01778 -0.05949 -0.04911 -0.05475 - 19 -0.04454 0.00486 -0.04774 -0.00956 0.01582 0.00240 - 20 -0.03485 0.11323 -0.07066 -0.00090 -0.00310 0.04732 - 21 0.03925 0.00362 0.04869 -0.00585 0.01818 -0.00038 - 22 0.02545 -0.03185 0.46105 0.08503 -0.07033 0.01558 - 23 0.39206 -0.45492 -0.00252 0.28921 0.00630 -0.00404 - 24 0.02763 -0.03191 -0.47082 0.05903 0.07716 -0.00878 + 1 -0.12800 -0.13340 0.01579 -0.06842 0.05062 -0.05158 + 2 -0.01006 -0.03994 0.00012 -0.02889 0.00023 -0.00026 + 3 -0.12597 -0.13148 -0.01597 -0.06725 -0.05168 0.05241 + 4 0.04262 -0.02092 0.02683 0.42496 0.47338 0.39851 + 5 0.02681 -0.00110 -0.03275 -0.01835 -0.02167 0.36747 + 6 -0.04192 0.01861 -0.03738 0.41822 0.46542 -0.38751 + 7 0.03093 -0.02116 -0.44988 0.05136 -0.09604 -0.02554 + 8 0.48328 -0.40043 -0.00238 -0.25542 -0.00085 -0.00041 + 9 0.03280 -0.02277 0.45710 0.04896 0.09773 0.02547 + 10 -0.04142 0.01830 0.03659 0.42685 -0.47126 0.38293 + 11 0.02642 -0.00083 0.03261 -0.01836 0.02140 -0.36369 + 12 0.04347 -0.02120 -0.02772 0.41977 -0.46415 -0.40678 + 13 0.02344 0.01266 0.04208 -0.00219 0.01632 -0.00030 + 14 -0.05933 0.10347 -0.07843 0.00083 -0.00195 0.04335 + 15 -0.02556 -0.00866 -0.04644 -0.00189 0.01518 0.00221 + 16 0.12619 0.13280 0.01805 -0.06665 -0.05029 -0.05138 + 17 -0.01830 -0.05081 0.00013 0.03357 -0.00020 -0.00026 + 18 0.12413 0.13036 -0.01825 -0.06563 0.05088 0.05224 + 19 -0.02493 -0.00910 0.04547 -0.00186 -0.01550 -0.00201 + 20 -0.05980 0.10347 0.07900 0.00083 0.00196 -0.04330 + 21 0.02333 0.01334 -0.04243 -0.00208 -0.01606 0.00013 + 22 -0.01163 0.00273 -0.45775 0.06275 0.08676 -0.02589 + 23 0.48607 -0.40307 -0.00205 0.24620 0.00078 0.00010 + 24 -0.00876 0.00053 0.46515 0.06377 -0.08790 0.02580 19 20 21 22 23 24 - Frequency 841.22 921.08 1011.72 1038.37 1177.49 2730.92 + Frequency 823.30 915.02 1007.72 1018.69 1165.43 2735.96 - 1 0.01698 -0.00561 0.00020 0.02535 -0.00516 -0.00143 - 2 -0.00491 0.02153 0.00003 0.00016 -0.01832 -0.00203 - 3 0.01628 -0.00510 0.00015 -0.02586 -0.00520 -0.00142 - 4 -0.22306 -0.36183 -0.09053 -0.25076 -0.32730 0.00254 - 5 -0.00435 -0.46919 -0.00686 0.55645 0.48969 0.03075 - 6 -0.20136 0.35401 -0.10350 0.27636 0.35391 -0.00048 - 7 0.08877 -0.01704 -0.48704 -0.06024 0.01686 -0.49966 - 8 -0.61277 0.10407 -0.00270 -0.00340 -0.01999 0.05601 - 9 0.08298 -0.01821 0.49503 0.05759 0.01569 -0.49171 - 10 -0.21030 0.35286 0.09975 -0.26528 0.34628 -0.00057 - 11 0.00265 -0.46053 0.00645 -0.56224 0.49517 0.02940 - 12 -0.21708 -0.37319 0.08089 0.24680 -0.33163 0.00236 - 13 0.00016 0.00068 0.00667 0.02086 -0.01266 0.00369 - 14 -0.00025 0.03289 -0.00194 0.06487 -0.04957 -0.00581 - 15 -0.00235 0.00063 0.00556 -0.01816 0.01086 -0.00400 - 16 0.01675 0.00600 -0.00177 0.02391 0.00500 0.00147 - 17 0.00358 0.02066 -0.00006 0.00021 -0.01870 -0.00219 - 18 0.01610 0.00630 0.00219 -0.02433 0.00491 0.00144 - 19 -0.00232 0.00027 -0.00571 0.01818 0.01092 -0.00391 - 20 0.00074 0.03354 0.00186 -0.06438 -0.04910 -0.00587 - 21 0.00037 0.00115 -0.00644 -0.02149 -0.01311 0.00372 - 22 0.11999 0.00972 0.48299 -0.03904 -0.01425 0.50123 - 23 0.61785 0.07630 0.00378 0.00069 -0.01813 -0.00446 - 24 0.12738 0.01091 -0.48994 0.03533 -0.01380 0.49354 + 1 0.01419 -0.00485 -0.00102 0.02560 -0.00548 -0.00141 + 2 -0.00427 0.02157 0.00001 0.00012 -0.01828 -0.00209 + 3 0.01390 -0.00462 0.00103 -0.02603 -0.00545 -0.00140 + 4 -0.18984 -0.36020 0.10038 -0.24823 -0.33353 0.00231 + 5 0.00707 -0.47503 -0.01100 0.55558 0.48210 0.03086 + 6 -0.18502 0.34587 0.09445 0.28009 0.35997 -0.00037 + 7 0.09471 -0.01300 0.48775 -0.04997 0.01465 -0.49974 + 8 -0.63568 0.10356 0.00248 -0.00030 -0.02254 0.05419 + 9 0.08975 -0.01169 -0.49548 0.05047 0.01480 -0.49171 + 10 -0.18852 0.34309 -0.09524 -0.27188 0.35276 -0.00049 + 11 0.00714 -0.47040 0.01031 -0.55812 0.48672 0.03075 + 12 -0.18672 -0.36798 -0.10013 0.24858 -0.33728 0.00247 + 13 -0.00306 0.00153 -0.00581 0.02078 -0.01335 0.00409 + 14 0.00030 0.03195 -0.00008 0.06249 -0.04821 -0.00612 + 15 -0.00268 -0.00025 -0.00437 -0.01868 0.01162 -0.00457 + 16 0.01439 0.00556 0.00058 0.02548 0.00461 0.00132 + 17 0.00312 0.02111 0.00001 0.00012 -0.01853 -0.00235 + 18 0.01417 0.00561 -0.00056 -0.02588 0.00449 0.00128 + 19 -0.00276 -0.00044 0.00451 0.01867 0.01161 -0.00447 + 20 0.00028 0.03204 0.00010 -0.06231 -0.04794 -0.00617 + 21 -0.00299 0.00174 0.00570 -0.02141 -0.01376 0.00413 + 22 0.12600 0.01705 -0.48082 -0.06108 -0.01544 0.50122 + 23 0.62641 0.09930 -0.00251 -0.00032 -0.02092 0.00089 + 24 0.12672 0.01572 0.48843 0.06166 -0.01565 0.49344 @@ -48868,30 +85740,30 @@ task dft frequencies numerical Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -79.120 || 0.342 0.207 0.331 - 2 -33.620 || -0.439 0.207 0.079 - 3 -18.958 || -0.199 -0.374 0.612 - 4 22.406 || 0.272 -0.501 0.075 - 5 33.977 || 0.352 -0.212 -0.282 - 6 44.564 || 0.005 0.460 -0.080 - 7 91.801 || -0.537 -0.431 -0.462 - 8 180.170 || -0.398 0.646 -0.285 - 9 193.190 || -0.420 -0.412 -0.481 - 10 227.266 || 0.078 0.014 -0.066 - 11 252.185 || -0.879 -0.044 0.910 - 12 307.120 || 0.022 -0.353 -0.000 - 13 364.497 || 0.007 -0.408 0.005 - 14 415.672 || 0.014 -0.350 -0.006 - 15 528.601 || 1.598 0.007 -1.665 - 16 662.436 || -0.950 0.032 -0.856 - 17 666.306 || -0.081 -0.002 0.046 - 18 753.980 || 2.358 0.009 -2.402 - 19 841.215 || 0.088 0.022 0.054 - 20 921.075 || 0.033 2.133 0.062 - 21 1011.723 || -0.030 0.002 0.041 - 22 1038.370 || 1.569 0.020 -1.594 - 23 1177.486 || -0.044 -2.353 -0.051 - 24 2730.919 || -0.190 -6.797 -0.218 + 1 -13.038 || 0.484 0.583 0.211 + 2 -11.007 || -0.337 -0.008 -0.281 + 3 -6.454 || -0.363 0.075 0.393 + 4 -4.008 || 0.296 -0.045 -0.588 + 5 9.564 || 0.406 -0.595 0.324 + 6 16.269 || 0.024 -0.140 -0.080 + 7 115.921 || -0.223 -0.027 -0.214 + 8 159.322 || 0.051 0.930 0.056 + 9 168.026 || -0.806 0.079 -0.794 + 10 221.172 || -0.001 -0.001 -0.000 + 11 259.845 || -0.975 -0.006 0.990 + 12 303.215 || -0.002 -0.358 -0.004 + 13 355.685 || -0.009 -0.423 -0.012 + 14 408.368 || 0.002 0.212 0.003 + 15 524.602 || 1.662 0.010 -1.688 + 16 627.170 || -0.534 0.028 -0.526 + 17 645.278 || 0.018 0.001 -0.020 + 18 738.598 || -2.227 -0.011 2.262 + 19 823.301 || -0.413 0.032 -0.407 + 20 915.017 || 0.039 2.105 0.052 + 21 1007.721 || -0.024 0.001 0.025 + 22 1018.695 || 1.490 0.008 -1.514 + 23 1165.425 || -0.042 -2.172 -0.049 + 24 2735.961 || -0.183 -6.809 -0.215 ---------------------------------------------------------------------------- @@ -48902,30 +85774,30 @@ task dft frequencies numerical Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -79.120 || 0.011700 0.270 11.405 0.758 - 2 -33.620 || 0.010505 0.242 10.241 0.680 - 3 -18.958 || 0.024028 0.554 23.424 1.556 - 4 22.406 || 0.014331 0.331 13.970 0.928 - 5 33.977 || 0.010768 0.248 10.497 0.697 - 6 44.564 || 0.009463 0.218 9.225 0.613 - 7 91.801 || 0.029822 0.688 29.072 1.931 - 8 180.170 || 0.028471 0.657 27.755 1.844 - 9 193.190 || 0.025050 0.578 24.420 1.622 - 10 227.266 || 0.000462 0.011 0.451 0.030 - 11 252.185 || 0.069501 1.603 67.753 4.501 - 12 307.120 || 0.005426 0.125 5.290 0.351 - 13 364.497 || 0.007210 0.166 7.029 0.467 - 14 415.672 || 0.005332 0.123 5.198 0.345 - 15 528.601 || 0.230763 5.324 224.959 14.945 - 16 662.436 || 0.070961 1.637 69.177 4.596 - 17 666.306 || 0.000377 0.009 0.367 0.024 - 18 753.980 || 0.491103 11.330 478.752 31.805 - 19 841.215 || 0.000486 0.011 0.474 0.031 - 20 921.075 || 0.197353 4.553 192.390 12.781 - 21 1011.723 || 0.000113 0.003 0.110 0.007 - 22 1038.370 || 0.216724 5.000 211.273 14.035 - 23 1177.486 || 0.240117 5.540 234.078 15.550 - 24 2730.919 || 2.005832 46.276 1955.384 129.901 + 1 -13.038 || 0.026842 0.619 26.167 1.781 + 2 -11.007 || 0.008364 0.193 8.154 0.555 + 3 -6.454 || 0.012666 0.292 12.348 0.841 + 4 -4.008 || 0.018853 0.435 18.379 1.251 + 5 9.564 || 0.027052 0.624 26.372 1.795 + 6 16.269 || 0.001147 0.026 1.118 0.076 + 7 115.921 || 0.004181 0.096 4.076 0.277 + 8 159.322 || 0.037745 0.871 36.796 2.505 + 9 168.026 || 0.055772 1.287 54.369 3.701 + 10 221.172 || 0.000000 0.000 0.000 0.000 + 11 259.845 || 0.083682 1.931 81.577 5.553 + 12 303.215 || 0.005546 0.128 5.406 0.368 + 13 355.685 || 0.007753 0.179 7.558 0.515 + 14 408.368 || 0.001947 0.045 1.898 0.129 + 15 524.602 || 0.243198 5.611 237.082 16.139 + 16 627.170 || 0.024375 0.562 23.762 1.618 + 17 645.278 || 0.000031 0.001 0.030 0.002 + 18 738.598 || 0.436704 10.075 425.721 28.981 + 19 823.301 || 0.014650 0.338 14.282 0.972 + 20 915.017 || 0.192335 4.437 187.498 12.764 + 21 1007.721 || 0.000053 0.001 0.051 0.003 + 22 1018.695 || 0.195646 4.514 190.726 12.983 + 23 1165.425 || 0.204718 4.723 199.570 13.586 + 24 2735.961 || 2.013266 46.448 1962.632 133.604 ---------------------------------------------------------------------------- @@ -48935,7 +85807,7 @@ task dft frequencies numerical Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.3758D-34 + Projected Nuclear Hessian trans-rot subspace norm:8.5043D-35 (should be close to zero!) -------------------------------------------------------- @@ -48945,90 +85817,90 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.31705D+00 - 2 4.07072D-01 1.38543D+00 - 3 5.99456D-01 3.92206D-01 3.31287D+00 - 4 -1.91220D+00 -8.47829D-02 -1.40247D-01 2.43432D+01 - 5 3.55999D-01 -2.25157D+00 -6.54169D-01 -5.79264D+00 3.57797D+01 - 6 1.02903D+00 -5.54687D-01 -4.60893D+00 -8.30169D+00 6.78414D+00 2.51120D+01 - 7 5.09995D-02 6.15857D-01 9.69159D-01 8.10196D-01 -4.90556D+00 9.35645D-01 8.33806D+01 - 8 1.66168D-01 5.78867D-01 1.83197D-01 9.92136D-01 -1.46332D+00 2.04858D+00 -9.45332D+00 1.53449D+01 - 9 9.72327D-01 6.13854D-01 4.75343D-02 -1.75516D+00 -2.47361D+00 -5.53126D-01 5.84185D+01 -9.31445D+00 8.14203D+01 - 10 -4.57822D+00 -5.71289D-01 1.07282D+00 -4.11548D+00 5.02453D-01 4.16162D+00 -5.36216D-01 2.10713D+00 9.09474D-01 2.46912D+01 - 11 -6.60603D-01 -2.27729D+00 3.64429D-01 -5.16661D-01 4.32822D+00 5.67634D-01 -2.33750D+00 -1.38355D+00 -4.64793D+00 6.65279D+00 - 12 -1.05866D-01 -8.66103D-02 -1.91434D+00 4.16945D+00 -4.76630D-01 -4.22929D+00 -1.61837D+00 9.22981D-01 8.03061D-01 -8.26631D+00 - 13 -2.11278D-01 -4.18030D-01 4.22092D-02 2.11065D-01 3.13217D-01 2.55659D-01 -2.55313D+00 4.92387D-01 -2.34892D-01 -1.69931D+00 - 14 -3.66974D-01 -1.92742D-01 7.03466D-02 3.56011D-01 -9.16878D-03 -3.40020D-01 2.50450D+00 -7.73022D-01 1.35378D+00 -2.22873D+00 - 15 -1.38162D-01 1.43830D-01 1.59517D-01 2.45608D-01 -3.73399D-01 1.50010D-01 1.72763D+00 -3.76471D-01 8.59877D-01 6.33712D-01 - 16 -5.99507D-01 1.92766D-01 -1.02180D+00 -4.51591D+00 6.90203D-01 -4.93245D-02 -6.06791D-01 -4.74625D-02 -5.74170D-01 -1.87252D+00 - 17 -9.76909D-02 6.25998D-01 -8.73305D-02 5.98770D-01 -2.26476D+00 5.43229D-02 8.31206D-01 -3.78412D-01 8.35185D-01 4.13987D-02 - 18 -1.01189D+00 1.93292D-01 -5.74991D-01 1.07793D+00 -3.47003D-01 -1.90790D+00 -5.79265D-01 -3.02265D-02 -5.67203D-01 -6.71012D-02 - 19 1.64300D-01 1.42384D-01 -1.42274D-01 -1.53288D+00 1.48796D+00 6.41366D-01 8.66985D-01 -3.52510D-01 1.69485D+00 1.72200D-01 - 20 6.65102D-02 -1.89225D-01 -3.76965D-01 1.95822D+00 -9.47910D+00 -2.32662D+00 1.44541D+00 -7.69746D-01 2.48942D+00 -3.47981D-01 - 21 2.95270D-02 -4.19960D-01 -2.14911D-01 6.25787D-01 -1.86569D+00 -1.73747D+00 -2.93985D-01 4.99266D-01 -2.56890D+00 2.40656D-01 - 22 -6.06789D-01 -8.15157D-01 -5.23381D-01 -5.89974D-01 2.68303D+00 -1.74727D+00 -7.77393D+01 5.67180D+00 -6.24754D+01 1.00980D+00 - 23 1.14908D-01 -3.49294D-01 1.11140D-01 -2.14500D+00 -1.69384D+00 -1.04430D+00 2.45663D+00 -8.95639D+00 2.47257D+00 -1.06569D+00 - 24 -5.20652D-01 -7.88815D-01 -6.01923D-01 1.11419D+00 4.71542D+00 1.05333D+00 -6.25471D+01 5.61529D+00 -7.57899D+01 -1.76535D+00 + 1 3.28175D+00 + 2 4.29434D-01 1.35400D+00 + 3 6.15774D-01 4.15851D-01 3.26583D+00 + 4 -1.75236D+00 -1.71478D-01 -1.15765D-01 2.33225D+01 + 5 3.45169D-01 -2.20382D+00 -6.77227D-01 -5.59724D+00 3.46934D+01 + 6 1.03962D+00 -6.55120D-01 -4.38571D+00 -8.71017D+00 6.56911D+00 2.41466D+01 + 7 1.16985D-02 6.31246D-01 9.87715D-01 7.73814D-01 -5.10332D+00 9.47798D-01 8.33101D+01 + 8 1.66849D-01 5.25484D-01 1.72517D-01 8.71079D-01 -1.60065D+00 2.02379D+00 -9.31158D+00 1.49258D+01 + 9 9.84034D-01 6.28971D-01 -1.53985D-02 -1.91096D+00 -2.48102D+00 -8.34101D-01 5.87523D+01 -9.20744D+00 8.13735D+01 + 10 -4.36333D+00 -6.75460D-01 1.07598D+00 -4.46318D+00 6.18758D-01 3.98440D+00 -8.51839D-01 2.03709D+00 1.00720D+00 2.38068D+01 + 11 -6.82540D-01 -2.21308D+00 3.59352D-01 -4.76439D-01 4.41481D+00 6.87419D-01 -2.54235D+00 -1.57788D+00 -5.04759D+00 6.47496D+00 + 12 -7.58277D-02 -1.64230D-01 -1.76627D+00 3.93929D+00 -4.23331D-01 -4.58921D+00 -1.90419D+00 8.19011D-01 7.70459D-01 -8.65621D+00 + 13 -2.26655D-01 -3.65725D-01 2.75322D-02 2.71196D-01 2.47172D-01 3.02676D-01 -2.65540D+00 5.23316D-01 -5.70273D-01 -1.52234D+00 + 14 -3.73179D-01 -2.09101D-01 8.80043D-02 3.04542D-01 -1.39603D-01 -3.34428D-01 2.70004D+00 -6.71958D-01 1.51993D+00 -2.26832D+00 + 15 -1.53073D-01 1.33609D-01 1.33708D-01 3.05382D-01 -2.79821D-01 2.31746D-01 2.05408D+00 -2.88101D-01 1.19679D+00 7.85726D-01 + 16 -6.48080D-01 1.99279D-01 -1.03405D+00 -4.28498D+00 7.52190D-01 -4.26584D-02 -5.60151D-01 -6.08159D-02 -4.71294D-01 -1.75924D+00 + 17 -1.12528D-01 6.46326D-01 -1.09345D-01 6.81009D-01 -2.24347D+00 1.39031D-01 9.09880D-01 -3.66918D-01 8.92709D-01 1.51698D-01 + 18 -1.03593D+00 1.97445D-01 -6.14023D-01 1.08737D+00 -4.24587D-01 -1.77554D+00 -4.65986D-01 -6.05789D-02 -5.41255D-01 -8.70326D-02 + 19 1.31210D-01 1.30300D-01 -1.56440D-01 -1.38432D+00 1.49525D+00 8.01240D-01 1.21176D+00 -2.78455D-01 1.97709D+00 2.46139D-01 + 20 8.36909D-02 -2.04588D-01 -3.75532D-01 1.96677D+00 -8.91996D+00 -2.33203D+00 1.57941D+00 -6.81595D-01 2.69459D+00 -3.29662D-01 + 21 2.41692D-02 -3.67897D-01 -2.27825D-01 8.12510D-01 -1.86471D+00 -1.56840D+00 -6.27409D-01 5.33696D-01 -2.66203D+00 3.00316D-01 + 22 -5.93034D-01 -8.21986D-01 -5.04215D-01 -7.66865D-01 2.58913D+00 -1.76514D+00 -7.79760D+01 5.47759D+00 -6.29133D+01 1.02971D+00 + 23 9.81807D-02 -2.94891D-01 9.52843D-02 -2.13457D+00 -1.87017D+00 -8.83256D-01 1.59983D+00 -8.59436D+00 1.60125D+00 -8.94166D-01 + 24 -4.99146D-01 -8.09622D-01 -5.81022D-01 1.16875D+00 4.90061D+00 1.05971D+00 -6.29367D+01 5.42130D+00 -7.59752D+01 -1.81019D+00 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 3.59710D+01 - 12 -5.89533D+00 2.45452D+01 - 13 -1.83791D+00 6.01798D-01 1.38780D+00 - 14 -9.55534D+00 1.98120D+00 8.21850D-01 4.53842D+00 - 15 1.46046D+00 -1.53927D+00 -6.96674D-01 -6.43063D-01 1.44745D+00 - 16 -3.40839D-01 1.02006D+00 1.37131D-01 -1.06698D-01 6.20940D-02 3.29104D+00 - 17 -2.25475D+00 6.29985D-01 -7.40479D-02 -2.37395D-01 3.61924D-01 -5.13381D-01 1.47415D+00 - 18 7.27435D-01 -4.52718D+00 -1.25868D-01 3.57363D-01 -1.79428D-01 5.69685D-01 -5.05865D-01 3.25935D+00 - 19 -3.64219D-01 2.39870D-01 -1.70011D-01 5.18684D-03 3.72910D-02 -1.76099D-01 3.75989D-01 4.72652D-02 1.42031D+00 - 20 -3.22570D-02 3.44117D-01 4.99768D-03 1.63477D-03 4.85534D-02 3.92591D-01 -2.45811D-01 -1.05802D-01 -6.39001D-01 4.52675D+00 - 21 2.68801D-01 1.99625D-01 -8.07819D-02 4.98891D-02 -1.73522D-01 -1.16018D-01 -1.04323D-01 1.64180D-01 -6.99905D-01 8.35138D-01 - 22 4.65391D+00 1.08245D+00 1.02391D+00 -1.56413D+00 -6.66479D-01 -3.49948D-03 -6.55743D-01 9.42578D-01 -2.77404D+00 -2.59417D+00 - 23 -1.66140D+00 -2.11997D+00 1.49027D-01 -5.06376D-01 -4.76414D-01 -2.10288D-01 6.31663D-01 -1.89228D-01 -4.66643D-01 -5.19088D-01 - 24 2.53217D+00 -5.88555D-01 1.64946D+00 -2.55839D+00 -2.77929D+00 9.38597D-01 -6.34038D-01 -4.00907D-02 -5.77125D-01 -1.56474D+00 + 11 3.48324D+01 + 12 -5.69877D+00 2.35474D+01 + 13 -1.81035D+00 7.96167D-01 1.33811D+00 + 14 -8.96650D+00 1.97207D+00 8.37901D-01 4.33176D+00 + 15 1.49065D+00 -1.39399D+00 -7.19448D-01 -6.99861D-01 1.29867D+00 + 16 -4.16377D-01 1.03968D+00 1.23986D-01 -9.71182D-02 3.37348D-02 3.24174D+00 + 17 -2.25065D+00 6.95178D-01 -1.34390D-01 -2.34972D-01 3.68315D-01 -5.12061D-01 1.43427D+00 + 18 7.71333D-01 -4.29463D+00 -1.46797D-01 3.81505D-01 -1.93604D-01 5.77703D-01 -5.10012D-01 3.21743D+00 + 19 -2.74539D-01 3.02923D-01 -1.84298D-01 -2.15422D-02 -4.41458D-02 -1.99638D-01 3.66238D-01 4.05037D-02 1.28364D+00 + 20 -1.45807D-01 3.10294D-01 2.81860D-02 -2.53277D-02 -1.93326D-02 3.82018D-01 -2.30255D-01 -1.05728D-01 -6.96844D-01 4.31420D+00 + 21 2.47116D-01 2.64316D-01 -4.23484D-02 3.12570D-02 -1.82659D-01 -1.39823D-01 -1.43084D-01 1.24316D-01 -7.25988D-01 8.59400D-01 + 22 4.94420D+00 1.17810D+00 1.13314D+00 -1.64933D+00 -8.15600D-01 -3.93223D-02 -7.06353D-01 9.55119D-01 -2.79362D+00 -2.68104D+00 + 23 -1.84936D+00 -2.11976D+00 7.42518D-02 -4.12664D-01 -3.49474D-01 -2.01432D-01 5.98949D-01 -1.89097D-01 -3.56911D-01 -4.21390D-01 + 24 2.49060D+00 -7.56539D-01 1.79608D+00 -2.63227D+00 -2.82108D+00 9.58234D-01 -6.87030D-01 -7.47639D-02 -7.43381D-01 -1.61955D+00 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.40896D+00 - 22 1.71557D+00 8.35474D+01 - 23 1.45809D-01 1.84374D+00 1.42723D+01 - 24 9.80931D-01 5.92662D+01 1.77002D+00 8.17640D+01 + 21 1.36959D+00 + 22 1.84697D+00 8.37627D+01 + 23 8.21280D-02 2.44712D+00 1.37123D+01 + 24 1.10753D+00 5.95894D+01 2.35467D+00 8.19234D+01 center of mass -------------- - x = -0.00535879 y = -0.24458752 z = -0.00605581 + x = -0.00465013 y = -0.24140579 z = -0.00560882 moments of inertia (a.u.) ------------------ - 266.297147912139 -1.300693080921 44.457914972222 - -1.300693080921 267.292049918612 -1.063289186092 - 44.457914972222 -1.063289186092 264.816855412206 + 267.101867087445 -1.232312820739 45.770332291037 + -1.232312820739 268.432948623387 -0.968927626926 + 45.770332291037 -0.968927626926 265.610765020484 Rotational Constants -------------------- - A= 0.272285 cm-1 ( 0.391749 K) - B= 0.225277 cm-1 ( 0.324116 K) - C= 0.194140 cm-1 ( 0.279318 K) + A= 0.272919 cm-1 ( 0.392660 K) + B= 0.224311 cm-1 ( 0.322726 K) + C= 0.192833 cm-1 ( 0.277437 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 17.679 kcal/mol ( 0.028174 au) - Thermal correction to Energy = 22.403 kcal/mol ( 0.035702 au) - Thermal correction to Enthalpy = 22.995 kcal/mol ( 0.036646 au) + Zero-Point correction to Energy = 17.427 kcal/mol ( 0.027772 au) + Thermal correction to Energy = 22.224 kcal/mol ( 0.035417 au) + Thermal correction to Enthalpy = 22.817 kcal/mol ( 0.036361 au) - Total Entropy = 77.610 cal/mol-K + Total Entropy = 78.184 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - - Rotational = 24.409 cal/mol-K (symmetry # = 1) - - Vibrational = 16.887 cal/mol-K + - Rotational = 24.417 cal/mol-K (symmetry # = 1) + - Vibrational = 17.452 cal/mol-K - Cv (constant volume heat capacity) = 25.517 cal/mol-K + Cv (constant volume heat capacity) = 25.805 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 19.558 cal/mol-K + - Vibrational = 19.846 cal/mol-K @@ -49039,119 +85911,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 - 1 0.01132 -0.03690 0.08704 0.09639 -0.19464 -0.05089 - 2 -0.02765 -0.14495 0.00005 -0.19325 0.00438 0.04115 - 3 -0.19973 0.13378 -0.02960 0.01455 0.00388 0.00852 - 4 -0.06493 -0.02227 -0.09257 0.09356 -0.16355 0.04619 - 5 -0.08391 -0.02725 -0.05124 -0.15835 -0.00827 -0.12662 - 6 -0.19036 0.11511 -0.02033 0.00906 0.00568 0.03435 - 7 0.06679 0.05916 -0.02967 -0.19186 -0.16901 0.04942 - 8 -0.07055 -0.12374 -0.00678 -0.10630 -0.00396 -0.03858 - 9 -0.08301 -0.04688 0.11397 -0.04698 0.01181 0.22822 - 10 0.02149 -0.02681 0.08306 0.06398 -0.19334 -0.04453 - 11 -0.08509 -0.20817 0.03405 0.00380 -0.00505 -0.00115 - 12 -0.10528 0.10972 0.15303 -0.01923 -0.02364 -0.05433 - 13 0.08775 0.02878 0.08080 -0.11937 -0.18947 -0.01949 - 14 -0.08737 -0.23938 0.04892 0.03689 -0.00488 0.01737 - 15 -0.03802 0.00183 0.23369 -0.05518 -0.01802 0.07975 - 16 -0.07480 -0.03435 -0.08345 0.13120 -0.16584 0.03638 - 17 -0.14065 -0.09092 -0.01707 0.03741 -0.01757 -0.16756 - 18 -0.11624 0.13310 0.14304 -0.01261 -0.02617 -0.08760 - 19 -0.02990 0.03496 -0.15832 -0.07913 -0.14891 0.10403 - 20 -0.08582 0.00687 -0.06717 -0.18368 -0.00927 -0.15351 - 21 -0.15376 0.00915 -0.00216 -0.01670 0.02187 0.20042 - 22 0.03933 0.05954 -0.08300 -0.17956 -0.16002 0.07653 - 23 -0.10605 -0.10676 -0.01217 -0.03385 -0.01086 -0.10415 - 24 -0.05717 -0.04627 0.16784 -0.05528 0.00229 0.19687 + 1 0.02247 -0.07078 -0.10282 0.04633 -0.17251 0.10325 + 2 -0.05454 -0.12030 0.01437 -0.10441 -0.00590 -0.17908 + 3 -0.06561 0.19678 -0.07390 -0.09713 0.00048 0.02935 + 4 0.03157 0.00228 -0.21962 0.01707 -0.02210 0.02831 + 5 0.00978 -0.03863 0.01936 -0.22099 -0.00093 -0.02314 + 6 -0.07578 0.18349 -0.07397 -0.07861 -0.00121 0.00527 + 7 0.16910 -0.00168 -0.03161 -0.06558 -0.12179 -0.16577 + 8 -0.06696 -0.10021 -0.01320 -0.12248 -0.00252 -0.05881 + 9 -0.16157 0.04710 -0.03376 0.08699 -0.06360 -0.18706 + 10 0.03851 -0.06676 -0.08879 0.03523 -0.17453 0.07681 + 11 -0.15341 -0.14959 -0.06471 -0.03411 -0.00190 -0.01521 + 12 -0.06979 0.11497 0.05435 -0.05978 -0.15123 0.05304 + 13 0.12916 -0.05222 0.00491 -0.02481 -0.20353 -0.06563 + 14 -0.18414 -0.16907 -0.08158 -0.00052 -0.00192 -0.00780 + 15 -0.12762 0.02661 0.07545 0.05046 -0.18622 -0.07818 + 16 0.01254 -0.00438 -0.23292 0.03085 -0.02374 0.06127 + 17 -0.08903 -0.06835 -0.05935 -0.15022 0.00301 0.13878 + 18 -0.05682 0.13126 0.05555 -0.08313 -0.15037 0.08402 + 19 0.11964 0.04259 -0.17475 -0.04976 0.00581 -0.13226 + 20 0.03996 -0.01669 0.03385 -0.25715 -0.00057 -0.01866 + 21 -0.13586 0.12068 -0.10076 0.02462 0.01979 -0.14380 + 22 0.16547 0.01911 -0.07305 -0.07011 -0.07486 -0.17817 + 23 -0.07783 -0.08382 -0.03645 -0.13693 0.00029 0.04142 + 24 -0.15847 0.02686 0.00708 0.09081 -0.11113 -0.16903 7 8 9 10 11 12 - P.Frequency 115.19 168.53 193.24 227.43 252.86 305.98 + P.Frequency 115.24 159.27 168.33 221.54 259.78 303.25 - 1 0.02310 -0.02120 -0.07470 -0.14454 0.10164 0.05395 - 2 0.15067 0.02803 -0.17394 -0.00336 -0.00031 -0.15725 - 3 0.02562 -0.02527 -0.07647 0.14462 -0.10009 0.05257 - 4 0.04868 -0.05395 -0.07361 0.07524 0.07360 -0.02390 - 5 -0.00517 -0.00629 0.00730 0.00246 0.18035 0.06291 - 6 0.06366 -0.02269 -0.07867 0.07081 -0.06733 0.02322 - 7 -0.37740 0.13677 -0.18051 -0.00544 0.00857 0.03321 - 8 -0.18774 -0.12960 0.03853 0.00401 0.00986 0.13168 - 9 -0.37187 0.13470 -0.18013 0.00188 -0.02392 0.03861 - 10 0.06232 -0.01834 -0.07944 -0.07422 0.06987 0.02233 - 11 0.00236 -0.01742 0.01086 -0.00146 -0.17757 0.06571 - 12 0.05126 -0.05900 -0.06890 -0.07524 -0.06951 -0.02305 - 13 0.09327 0.13649 0.09140 0.11360 -0.11680 0.10178 - 14 -0.03239 -0.07919 0.01001 -0.00680 -0.14704 0.12895 - 15 -0.04439 -0.12544 0.12579 0.11863 0.10847 -0.10892 - 16 0.01686 -0.01245 -0.07354 0.14768 0.09222 -0.05712 - 17 -0.07491 0.18254 0.13294 0.00099 -0.00535 -0.15120 - 18 0.01717 -0.01867 -0.06749 -0.15067 -0.09582 -0.05576 - 19 -0.04114 -0.13018 0.13063 -0.11701 -0.10039 -0.10589 - 20 -0.03525 -0.07108 0.00829 0.00777 0.14832 0.12735 - 21 0.09138 0.14396 0.09088 -0.11072 0.11432 0.10294 - 22 -0.37469 0.12589 -0.18018 0.00630 0.01036 0.01899 - 23 0.13404 -0.26641 0.10133 0.00470 0.01781 0.10272 - 24 -0.36798 0.12398 -0.17842 -0.01040 -0.02646 0.02507 + 1 -0.01839 0.00258 -0.07654 -0.14579 0.09623 0.04492 + 2 -0.11202 0.11724 -0.16417 -0.00068 0.00049 -0.15896 + 3 -0.01900 0.00286 -0.07598 0.14831 -0.09785 0.04337 + 4 -0.05194 -0.01361 -0.10750 0.08108 0.06713 -0.01746 + 5 0.00276 -0.00895 0.00376 -0.00452 0.17430 0.06817 + 6 -0.05170 0.02329 -0.10365 0.08118 -0.06088 0.02041 + 7 0.42645 0.01515 -0.12814 -0.00823 0.03459 0.01204 + 8 0.15903 -0.16491 -0.00803 0.00006 0.00077 0.16827 + 9 0.42070 0.01417 -0.12623 0.00920 -0.03565 0.01294 + 10 -0.05213 0.02338 -0.10557 -0.08235 0.06062 0.01974 + 11 0.00221 -0.00887 0.00388 0.00453 -0.17357 0.06849 + 12 -0.05118 -0.01395 -0.10587 -0.07966 -0.06884 -0.01749 + 13 -0.03846 0.14553 0.11511 0.11592 -0.11318 0.10571 + 14 0.00322 -0.08429 -0.00811 -0.00372 -0.14607 0.12398 + 15 -0.03404 -0.16308 0.09805 0.11320 0.11030 -0.10252 + 16 -0.01488 0.00827 -0.07100 0.14513 0.09756 -0.05037 + 17 0.10996 0.10302 0.18063 0.00079 0.00038 -0.15616 + 18 -0.01398 0.00871 -0.06911 -0.14753 -0.09907 -0.05031 + 19 -0.03459 -0.16025 0.09979 -0.11544 -0.10902 -0.10135 + 20 0.00342 -0.08566 -0.00822 0.00363 0.14486 0.12295 + 21 -0.03760 0.14794 0.11335 -0.11406 0.11564 0.10795 + 22 0.41780 0.00199 -0.12775 0.01075 0.03545 -0.00674 + 23 -0.19588 -0.16748 -0.00045 -0.00012 0.00095 0.16978 + 24 0.41043 0.00139 -0.12589 -0.01012 -0.03662 -0.00541 13 14 15 16 17 18 - P.Frequency 364.27 416.27 528.45 660.82 665.79 753.22 + P.Frequency 355.84 408.48 525.31 627.45 646.51 738.82 - 1 -0.14288 -0.11048 -0.00822 -0.06877 0.04365 0.05193 - 2 -0.02251 -0.03664 -0.00052 -0.02299 -0.00148 0.00007 - 3 -0.14134 -0.11130 0.00924 -0.05860 -0.05473 -0.05353 - 4 0.03269 -0.02015 -0.02939 0.37968 0.50228 -0.40499 - 5 0.02443 0.00401 0.01823 -0.01431 -0.03265 -0.36173 - 6 -0.03478 0.02054 0.05335 0.37327 0.50349 0.38175 - 7 0.04693 -0.04836 0.44799 0.07434 -0.09450 0.00912 - 8 0.42093 -0.48964 -0.00035 -0.27998 -0.02319 0.00143 - 9 0.04613 -0.04271 -0.45542 0.05120 0.10586 -0.00651 - 10 -0.03467 0.02184 -0.05926 0.46082 -0.44383 -0.37173 - 11 0.02318 0.00202 -0.01638 -0.02099 0.02883 0.35589 - 12 0.03451 -0.02251 0.02195 0.44446 -0.42757 0.41773 - 13 0.03439 0.00341 -0.04585 -0.00787 0.01873 0.00022 - 14 -0.03268 0.10748 0.07168 0.00214 -0.00472 -0.04755 - 15 -0.04615 0.00845 0.05011 -0.00876 0.01482 -0.00309 - 16 0.14471 0.11055 -0.01302 -0.05928 -0.05148 0.05403 - 17 -0.03504 -0.04679 -0.00143 0.02663 0.00212 0.00077 - 18 0.14413 0.10568 0.01510 -0.06453 0.04206 -0.05561 - 19 -0.04396 0.00592 -0.05111 -0.00694 -0.01660 0.00259 - 20 -0.03454 0.11245 -0.06930 -0.00078 0.00463 0.04731 - 21 0.03539 0.00567 0.04779 -0.00438 -0.01901 -0.00072 - 22 0.00894 -0.01872 0.46355 0.07964 0.07574 0.01040 - 23 0.40013 -0.46670 -0.00450 0.28039 0.02319 0.00019 - 24 0.00959 -0.01448 -0.47083 0.07967 -0.06443 -0.00663 + 1 -0.12823 -0.13305 -0.01576 -0.06817 0.05024 -0.05163 + 2 -0.01022 -0.03994 -0.00012 -0.02886 0.00033 -0.00025 + 3 -0.12605 -0.13115 0.01605 -0.06741 -0.05090 0.05244 + 4 0.04237 -0.02095 -0.02753 0.42646 0.47275 0.39796 + 5 0.02696 -0.00125 0.03157 -0.01839 -0.02100 0.36752 + 6 -0.04201 0.01877 0.03767 0.41975 0.46387 -0.38818 + 7 0.03148 -0.02159 0.45022 0.05149 -0.09655 -0.02424 + 8 0.48283 -0.40193 0.00262 -0.25560 0.00007 -0.00040 + 9 0.03346 -0.02325 -0.45727 0.04932 0.09793 0.02445 + 10 -0.04145 0.01844 -0.03717 0.42515 -0.47260 0.38378 + 11 0.02664 -0.00101 -0.03149 -0.01819 0.02090 -0.36376 + 12 0.04332 -0.02125 0.02794 0.41829 -0.46634 -0.40612 + 13 0.02362 0.01254 -0.04197 -0.00211 0.01625 -0.00026 + 14 -0.05877 0.10341 0.07810 0.00087 -0.00184 0.04328 + 15 -0.02583 -0.00851 0.04629 -0.00181 0.01509 0.00223 + 16 0.12654 0.13261 -0.01804 -0.06667 -0.04971 -0.05135 + 17 -0.01851 -0.05078 -0.00013 0.03365 -0.00029 -0.00028 + 18 0.12454 0.13007 0.01837 -0.06528 0.05076 0.05218 + 19 -0.02499 -0.00899 -0.04541 -0.00190 -0.01538 -0.00199 + 20 -0.05925 0.10346 -0.07854 0.00086 0.00182 -0.04324 + 21 0.02351 0.01325 0.04240 -0.00208 -0.01598 0.00013 + 22 -0.01098 0.00235 0.45816 0.06356 0.08668 -0.02486 + 23 0.48517 -0.40440 0.00208 0.24682 -0.00004 0.00001 + 24 -0.00809 0.00019 -0.46539 0.06346 -0.08823 0.02506 19 20 21 22 23 24 - P.Frequency 840.83 921.50 1012.06 1038.27 1177.16 2730.88 + P.Frequency 823.35 915.01 1007.69 1019.00 1165.44 2735.95 - 1 0.01689 -0.00565 0.00000 0.02524 -0.00520 -0.00146 - 2 -0.00505 0.02166 -0.00005 0.00023 -0.01841 -0.00205 - 3 0.01631 -0.00520 0.00044 -0.02569 -0.00528 -0.00146 - 4 -0.21912 -0.36249 -0.08595 -0.24757 -0.32876 0.00226 - 5 -0.00213 -0.46832 -0.01034 0.55735 0.48987 0.03052 - 6 -0.20151 0.35388 -0.10076 0.27694 0.35279 -0.00082 - 7 0.08813 -0.01504 -0.48846 -0.06346 0.01565 -0.50001 - 8 -0.61498 0.10254 -0.00258 -0.00221 -0.02016 0.05589 - 9 0.08142 -0.01655 0.49640 0.06360 0.01547 -0.49188 - 10 -0.20668 0.35314 0.09901 -0.26577 0.34454 -0.00084 - 11 0.00056 -0.46156 0.00995 -0.56229 0.49526 0.02935 - 12 -0.21494 -0.37316 0.07898 0.24623 -0.33254 0.00208 - 13 0.00001 0.00089 0.00627 0.02079 -0.01277 0.00365 - 14 0.00010 0.03292 -0.00225 0.06453 -0.04965 -0.00581 - 15 -0.00231 0.00096 0.00546 -0.01805 0.01063 -0.00403 - 16 0.01660 0.00608 -0.00171 0.02400 0.00486 0.00144 - 17 0.00389 0.02015 0.00003 0.00022 -0.01866 -0.00220 - 18 0.01608 0.00624 0.00221 -0.02473 0.00481 0.00140 - 19 -0.00227 0.00049 -0.00557 0.01812 0.01077 -0.00396 - 20 0.00060 0.03330 0.00216 -0.06402 -0.04927 -0.00590 - 21 0.00010 0.00136 -0.00598 -0.02098 -0.01328 0.00369 - 22 0.12030 0.01182 0.48244 -0.03695 -0.01518 0.50088 - 23 0.61976 0.07522 0.00373 0.00041 -0.01831 -0.00460 - 24 0.12490 0.01241 -0.48949 0.03590 -0.01402 0.49339 + 1 0.01420 -0.00483 -0.00112 0.02556 -0.00548 -0.00141 + 2 -0.00426 0.02159 0.00001 0.00013 -0.01829 -0.00209 + 3 0.01391 -0.00462 0.00114 -0.02599 -0.00545 -0.00140 + 4 -0.19003 -0.36029 0.10160 -0.24781 -0.33349 0.00230 + 5 0.00731 -0.47492 -0.01296 0.55588 0.48213 0.03082 + 6 -0.18544 0.34592 0.09355 0.28013 0.36001 -0.00039 + 7 0.09467 -0.01282 0.48791 -0.04744 0.01464 -0.49974 + 8 -0.63567 0.10330 0.00253 -0.00025 -0.02243 0.05417 + 9 0.08977 -0.01148 -0.49564 0.04813 0.01464 -0.49170 + 10 -0.18894 0.34294 -0.09452 -0.27209 0.35277 -0.00049 + 11 0.00735 -0.47050 0.01238 -0.55820 0.48672 0.03073 + 12 -0.18699 -0.36803 -0.10104 0.24837 -0.33724 0.00246 + 13 -0.00307 0.00155 -0.00593 0.02079 -0.01336 0.00409 + 14 0.00027 0.03198 -0.00031 0.06250 -0.04821 -0.00613 + 15 -0.00268 -0.00023 -0.00434 -0.01868 0.01160 -0.00457 + 16 0.01439 0.00559 0.00049 0.02540 0.00460 0.00132 + 17 0.00304 0.02109 0.00002 0.00011 -0.01851 -0.00236 + 18 0.01417 0.00561 -0.00048 -0.02581 0.00449 0.00128 + 19 -0.00277 -0.00041 0.00448 0.01867 0.01160 -0.00447 + 20 0.00023 0.03203 0.00035 -0.06232 -0.04794 -0.00617 + 21 -0.00300 0.00175 0.00582 -0.02139 -0.01376 0.00414 + 22 0.12592 0.01704 -0.48054 -0.06210 -0.01556 0.50122 + 23 0.62604 0.09946 -0.00247 -0.00037 -0.02090 0.00086 + 24 0.12674 0.01611 0.48813 0.06292 -0.01567 0.49346 @@ -49159,30 +86031,30 @@ task dft frequencies numerical Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.024 0.417 0.567 - 2 0.000 || 0.023 -0.569 0.270 - 3 0.000 || -0.092 -0.043 0.444 - 4 0.000 || 0.104 0.367 0.139 - 5 0.000 || -0.839 -0.033 -0.038 - 6 0.000 || 0.152 -0.321 0.366 - 7 115.188 || -0.294 -0.281 -0.265 - 8 168.531 || -0.224 0.807 -0.165 - 9 193.239 || 0.523 0.160 0.522 - 10 227.433 || 0.037 0.010 -0.028 - 11 252.863 || -0.881 -0.035 0.904 - 12 305.976 || 0.015 -0.375 -0.017 - 13 364.267 || -0.003 -0.406 -0.004 - 14 416.267 || -0.012 -0.349 -0.007 - 15 528.453 || 1.598 0.009 -1.641 - 16 660.824 || -0.944 0.023 -0.859 - 17 665.787 || 0.016 0.005 -0.162 - 18 753.223 || 2.365 0.011 -2.413 - 19 840.827 || 0.074 0.022 0.061 - 20 921.498 || 0.033 2.133 0.064 - 21 1012.058 || -0.033 0.002 0.042 - 22 1038.272 || 1.569 0.018 -1.595 - 23 1177.156 || -0.040 -2.355 -0.054 - 24 2730.881 || -0.190 -6.796 -0.218 + 1 -0.000 || 0.389 -0.346 -0.499 + 2 -0.000 || -0.085 -0.450 0.534 + 3 0.000 || -0.575 -0.112 -0.058 + 4 0.000 || -0.034 -0.617 -0.071 + 5 0.000 || 0.478 0.006 0.387 + 6 0.000 || 0.115 0.078 0.200 + 7 115.237 || -0.232 -0.008 -0.227 + 8 159.272 || 0.052 0.932 0.056 + 9 168.329 || -0.806 0.075 -0.793 + 10 221.545 || -0.000 0.000 0.001 + 11 259.783 || -0.974 -0.006 0.990 + 12 303.246 || -0.002 -0.357 -0.005 + 13 355.835 || -0.007 -0.422 -0.011 + 14 408.480 || 0.002 0.213 0.003 + 15 525.314 || 1.659 0.009 -1.686 + 16 627.455 || -0.534 0.028 -0.525 + 17 646.511 || 0.017 0.001 -0.016 + 18 738.822 || -2.230 -0.011 2.266 + 19 823.353 || -0.413 0.031 -0.407 + 20 915.009 || 0.040 2.106 0.051 + 21 1007.690 || -0.030 0.000 0.030 + 22 1019.004 || 1.488 0.007 -1.511 + 23 1165.443 || -0.041 -2.173 -0.049 + 24 2735.953 || -0.183 -6.809 -0.215 ---------------------------------------------------------------------------- @@ -49193,37 +86065,37 @@ task dft frequencies numerical Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.021488 0.496 20.948 1.392 - 2 0.000 || 0.017219 0.397 16.786 1.115 - 3 0.000 || 0.008971 0.207 8.745 0.581 - 4 0.000 || 0.007143 0.165 6.963 0.463 - 5 0.000 || 0.030631 0.707 29.861 1.984 - 6 0.000 || 0.011279 0.260 10.995 0.730 - 7 115.188 || 0.010225 0.236 9.967 0.662 - 8 168.531 || 0.031591 0.729 30.796 2.046 - 9 193.239 || 0.024766 0.571 24.143 1.604 - 10 227.433 || 0.000096 0.002 0.093 0.006 - 11 252.863 || 0.069104 1.594 67.366 4.475 - 12 305.976 || 0.006122 0.141 5.968 0.396 - 13 364.267 || 0.007144 0.165 6.964 0.463 - 14 416.267 || 0.005286 0.122 5.153 0.342 - 15 528.453 || 0.227471 5.248 221.750 14.731 - 16 660.824 || 0.070664 1.630 68.887 4.576 - 17 665.787 || 0.001149 0.027 1.120 0.074 - 18 753.223 || 0.494686 11.413 482.244 32.037 - 19 840.827 || 0.000417 0.010 0.407 0.027 - 20 921.498 || 0.197339 4.553 192.376 12.780 - 21 1012.058 || 0.000123 0.003 0.120 0.008 - 22 1038.272 || 0.216974 5.006 211.517 14.052 - 23 1177.156 || 0.240489 5.548 234.441 15.574 - 24 2730.881 || 2.005521 46.269 1955.081 129.881 + 1 -0.000 || 0.022561 0.520 21.993 1.497 + 2 -0.000 || 0.021432 0.494 20.893 1.422 + 3 0.000 || 0.015031 0.347 14.653 0.998 + 4 0.000 || 0.016754 0.387 16.333 1.112 + 5 0.000 || 0.016390 0.378 15.978 1.088 + 6 0.000 || 0.002571 0.059 2.506 0.171 + 7 115.237 || 0.004561 0.105 4.446 0.303 + 8 159.272 || 0.037874 0.874 36.921 2.513 + 9 168.329 || 0.055689 1.285 54.288 3.696 + 10 221.545 || 0.000000 0.000 0.000 0.000 + 11 259.783 || 0.083559 1.928 81.457 5.545 + 12 303.246 || 0.005513 0.127 5.374 0.366 + 13 355.835 || 0.007726 0.178 7.531 0.513 + 14 408.480 || 0.001959 0.045 1.910 0.130 + 15 525.314 || 0.242536 5.596 236.436 16.095 + 16 627.455 || 0.024364 0.562 23.751 1.617 + 17 646.511 || 0.000023 0.001 0.023 0.002 + 18 738.822 || 0.438019 10.105 427.002 29.068 + 19 823.353 || 0.014632 0.338 14.264 0.971 + 20 915.009 || 0.192361 4.438 187.523 12.765 + 21 1007.690 || 0.000079 0.002 0.077 0.005 + 22 1019.004 || 0.194926 4.497 190.024 12.936 + 23 1165.443 || 0.204763 4.724 199.613 13.588 + 24 2735.953 || 2.013208 46.446 1962.575 133.600 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 1108.9s wall: 1125.8s + Task times cpu: 211.7s wall: 238.7s NWChem Input Module @@ -49240,11 +86112,11 @@ task dft frequencies numerical ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.07e+04 1.07e+04 3.58e+06 1.63e+05 7.66e+05 0 0 7.51e+04 -number of processes/call 1.10e+00 1.54e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 1.89e+10 6.08e+08 3.46e+09 0.00e+00 0.00e+00 6.01e+05 -bytes remote: 1.28e+10 2.03e+08 2.31e+09 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3998208 bytes +calls: 1.69e+04 1.69e+04 6.98e+05 9.36e+04 2.79e+05 0 0 1.96e+04 +number of processes/call 1.93e+00 3.61e+00 1.92e+00 0.00e+00 0.00e+00 +bytes total: 6.90e+09 5.60e+08 2.78e+09 0.00e+00 0.00e+00 1.56e+05 +bytes remote: 6.27e+09 4.07e+08 2.59e+09 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 791880 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -49254,11 +86126,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 54 + maximum number of blocks 26 57 current total bytes 0 0 - maximum total bytes 1803976 33589032 - maximum total K-bytes 1804 33590 - maximum total M-bytes 2 34 + maximum total bytes 51054016 35594696 + maximum total K-bytes 51055 35595 + maximum total M-bytes 52 36 CITATION @@ -49279,19 +86151,26 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, 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. + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + 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: 2.9385E+04 + Aggregate GFLOPS (Real_time): 82.74 + Aggregate GFLOPS (Proc_time): 92.87 + Average GFLOPS: 2.586 + Max GFLOPS: 2.668 + Min GFLOPS: 2.396 - Total times cpu: 1680.7s wall: 1710.5s + Total times cpu: 316.4s wall: 355.1s