diff --git a/QA/tests/metagga_li4h4_0_m062x_m06/metagga_li4h4_0_m062x_m06.out b/QA/tests/metagga_li4h4_0_m062x_m06/metagga_li4h4_0_m062x_m06.out index d12439b778..0368ef1867 100644 --- a/QA/tests/metagga_li4h4_0_m062x_m06/metagga_li4h4_0_m062x_m06.out +++ b/QA/tests/metagga_li4h4_0_m062x_m06/metagga_li4h4_0_m062x_m06.out @@ -1,5 +1,5 @@ - argument 1 = metagga_li4h4_0_m062x_m06.nw -All connections between all procs tested: SUCCESS + argument 1 = /home/edo/nnnn/nwchem/QA/tests/metagga_li4h4_0_m062x_m06/metagga_li4h4_0_m062x_m06.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -41,7 +41,7 @@ task dft frequencies numerical - Northwest Computational Chemistry Package (NWChem) 6.5 + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ @@ -49,7 +49,7 @@ task dft frequencies numerical Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -74,20 +74,20 @@ task dft frequencies numerical Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16/bin/LINUX64/nwchem - date = Mon Feb 2 21:58:14 2015 + hostname = g791 + program = /home/edo/nnnn/nwchem/bin/LINUX64/nwchem + date = Mon Sep 11 18:50:40 2017 - compiled = Mon_Feb_02_10:11:44_2015 - source = /home/d3y133/nwchem-dev/nwchem-dev-2015-01-16 + compiled = Mon_Sep_11_18:06:43_2017 + source = /home/edo/nnnn/nwchem nwchem branch = Development - nwchem revision = 26704 - ga revision = 10514 - input = metagga_li4h4_0_m062x_m06.nw + nwchem revision = 29420 + ga revision = N/A + input = /home/edo/nnnn/nwchem/QA/tests/metagga_li4h4_0_m062x_m06/metagga_li4h4_0_m062x_m06.nw prefix = metagga_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.db + data base = /scratch/metagga_dat.db status = startup - nproc = 4 + nproc = 30 time left = -1s @@ -106,10 +106,19 @@ 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 = /scratch + 0 scratch = /scratch + 0 ppn 15 + 0 offload_master + 1 offload_master +15: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +01: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +00: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +16: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 NWChem Input Module @@ -124,12 +133,8 @@ task dft frequencies numerical ------ auto-z ------ - autoz: excessive number of variables 312 - 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" -> "" @@ -163,6 +168,328 @@ 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 1.81575 + 2 Stretch 1 3 1.81575 + 3 Stretch 1 4 1.81575 + 4 Stretch 1 5 2.45935 + 5 Stretch 1 6 2.45935 + 6 Stretch 1 7 2.45935 + 7 Stretch 2 6 1.81575 + 8 Stretch 2 7 1.81575 + 9 Stretch 3 5 1.81575 + 10 Stretch 3 7 1.81575 + 11 Stretch 4 5 1.81575 + 12 Stretch 4 6 1.81575 + 13 Stretch 5 6 2.45935 + 14 Stretch 5 7 2.45935 + 15 Stretch 5 8 1.81575 + 16 Stretch 6 7 2.45935 + 17 Stretch 6 8 1.81575 + 18 Stretch 7 8 1.81575 + 19 Bend 1 2 6 85.25492 + 20 Bend 1 2 7 85.25493 + 21 Bend 1 3 5 85.25492 + 22 Bend 1 3 7 85.25492 + 23 Bend 1 4 5 85.25492 + 24 Bend 1 4 6 85.25492 + 25 Bend 1 5 3 47.37254 + 26 Bend 1 5 4 47.37254 + 27 Bend 1 5 6 60.00000 + 28 Bend 1 5 7 60.00000 + 29 Bend 1 5 8 93.29188 + 30 Bend 1 6 2 47.37254 + 31 Bend 1 6 4 47.37254 + 32 Bend 1 6 5 60.00000 + 33 Bend 1 6 7 60.00000 + 34 Bend 1 6 8 93.29188 + 35 Bend 1 7 2 47.37253 + 36 Bend 1 7 3 47.37254 + 37 Bend 1 7 5 60.00000 + 38 Bend 1 7 6 60.00000 + 39 Bend 1 7 8 93.29188 + 40 Bend 2 1 3 94.55553 + 41 Bend 2 1 4 94.55553 + 42 Bend 2 1 5 93.29189 + 43 Bend 2 1 6 47.37254 + 44 Bend 2 1 7 47.37254 + 45 Bend 2 6 4 94.55552 + 46 Bend 2 6 5 93.29188 + 47 Bend 2 6 7 47.37254 + 48 Bend 2 6 8 94.55553 + 49 Bend 2 7 3 94.55552 + 50 Bend 2 7 5 93.29188 + 51 Bend 2 7 6 47.37254 + 52 Bend 2 7 8 94.55552 + 53 Bend 3 1 4 94.55553 + 54 Bend 3 1 5 47.37254 + 55 Bend 3 1 6 93.29189 + 56 Bend 3 1 7 47.37254 + 57 Bend 3 5 4 94.55552 + 58 Bend 3 5 6 93.29189 + 59 Bend 3 5 7 47.37254 + 60 Bend 3 5 8 94.55553 + 61 Bend 3 7 5 47.37254 + 62 Bend 3 7 6 93.29188 + 63 Bend 3 7 8 94.55552 + 64 Bend 4 1 5 47.37254 + 65 Bend 4 1 6 47.37254 + 66 Bend 4 1 7 93.29189 + 67 Bend 4 5 6 47.37254 + 68 Bend 4 5 7 93.29189 + 69 Bend 4 5 8 94.55553 + 70 Bend 4 6 5 47.37254 + 71 Bend 4 6 7 93.29188 + 72 Bend 4 6 8 94.55553 + 73 Bend 5 1 6 60.00000 + 74 Bend 5 1 7 60.00000 + 75 Bend 5 3 7 85.25492 + 76 Bend 5 4 6 85.25492 + 77 Bend 5 6 7 60.00000 + 78 Bend 5 6 8 47.37254 + 79 Bend 5 7 6 60.00000 + 80 Bend 5 7 8 47.37254 + 81 Bend 5 8 6 85.25493 + 82 Bend 5 8 7 85.25493 + 83 Bend 6 1 7 60.00000 + 84 Bend 6 2 7 85.25493 + 85 Bend 6 5 7 60.00000 + 86 Bend 6 5 8 47.37254 + 87 Bend 6 7 8 47.37254 + 88 Bend 6 8 7 85.25493 + 89 Bend 7 5 8 47.37254 + 90 Bend 7 6 8 47.37254 + 91 Torsion 1 2 6 4 -4.66566 + 92 Torsion 1 2 6 5 42.80910 + 93 Torsion 1 2 6 7 85.61820 + 94 Torsion 1 2 6 8 90.28385 + 95 Torsion 1 2 7 3 4.66566 + 96 Torsion 1 2 7 5 -42.80910 + 97 Torsion 1 2 7 6 -85.61820 + 98 Torsion 1 2 7 8 -90.28385 + 99 Torsion 1 3 5 4 4.66566 + 100 Torsion 1 3 5 6 -42.80910 + 101 Torsion 1 3 5 7 -85.61820 + 102 Torsion 1 3 5 8 -90.28385 + 103 Torsion 1 3 7 2 -4.66566 + 104 Torsion 1 3 7 5 85.61820 + 105 Torsion 1 3 7 6 42.80910 + 106 Torsion 1 3 7 8 90.28385 + 107 Torsion 1 4 5 3 -4.66566 + 108 Torsion 1 4 5 6 85.61820 + 109 Torsion 1 4 5 7 42.80910 + 110 Torsion 1 4 5 8 90.28385 + 111 Torsion 1 4 6 2 4.66566 + 112 Torsion 1 4 6 5 -85.61820 + 113 Torsion 1 4 6 7 -42.80910 + 114 Torsion 1 4 6 8 -90.28385 + 115 Torsion 1 5 3 7 85.61820 + 116 Torsion 1 5 4 6 -85.61820 + 117 Torsion 1 5 6 2 -35.26439 + 118 Torsion 1 5 6 4 57.89911 + 119 Torsion 1 5 6 7 -70.52878 + 120 Torsion 1 5 6 8 -128.42789 + 121 Torsion 1 5 7 2 35.26439 + 122 Torsion 1 5 7 3 -57.89911 + 123 Torsion 1 5 7 6 70.52878 + 124 Torsion 1 5 7 8 128.42789 + 125 Torsion 1 5 8 6 42.80910 + 126 Torsion 1 5 8 7 -42.80910 + 127 Torsion 1 6 2 7 -85.61820 + 128 Torsion 1 6 4 5 85.61820 + 129 Torsion 1 6 5 3 35.26439 + 130 Torsion 1 6 5 4 -57.89911 + 131 Torsion 1 6 5 7 70.52878 + 132 Torsion 1 6 5 8 128.42789 + 133 Torsion 1 6 7 2 57.89911 + 134 Torsion 1 6 7 3 -35.26439 + 135 Torsion 1 6 7 5 -70.52878 + 136 Torsion 1 6 7 8 -128.42789 + 137 Torsion 1 6 8 5 -42.80910 + 138 Torsion 1 6 8 7 42.80910 + 139 Torsion 1 7 2 6 85.61820 + 140 Torsion 1 7 3 5 -85.61820 + 141 Torsion 1 7 5 3 57.89911 + 142 Torsion 1 7 5 4 -35.26439 + 143 Torsion 1 7 5 6 -70.52878 + 144 Torsion 1 7 5 8 -128.42789 + 145 Torsion 1 7 6 2 -57.89911 + 146 Torsion 1 7 6 4 35.26439 + 147 Torsion 1 7 6 5 70.52878 + 148 Torsion 1 7 6 8 128.42789 + 149 Torsion 1 7 8 5 42.80910 + 150 Torsion 1 7 8 6 -42.80910 + 151 Torsion 2 1 3 5 90.28386 + 152 Torsion 2 1 3 7 4.66566 + 153 Torsion 2 1 4 5 -90.28385 + 154 Torsion 2 1 4 6 -4.66566 + 155 Torsion 2 1 5 3 -93.16350 + 156 Torsion 2 1 5 4 93.16350 + 157 Torsion 2 1 5 6 35.26439 + 158 Torsion 2 1 5 7 -35.26439 + 159 Torsion 2 1 5 8 0.00000 + 160 Torsion 2 1 6 4 173.67300 + 161 Torsion 2 1 6 5 -128.42789 + 162 Torsion 2 1 6 7 -57.89911 + 163 Torsion 2 1 6 8 -93.16350 + 164 Torsion 2 1 7 3 -173.67300 + 165 Torsion 2 1 7 5 128.42789 + 166 Torsion 2 1 7 6 57.89911 + 167 Torsion 2 1 7 8 93.16350 + 168 Torsion 2 6 1 3 93.16350 + 169 Torsion 2 6 1 4 -173.67300 + 170 Torsion 2 6 1 5 128.42789 + 171 Torsion 2 6 1 7 57.89911 + 172 Torsion 2 6 4 5 90.28385 + 173 Torsion 2 6 5 3 0.00000 + 174 Torsion 2 6 5 4 -93.16350 + 175 Torsion 2 6 5 7 35.26439 + 176 Torsion 2 6 5 8 93.16350 + 177 Torsion 2 6 7 3 -93.16350 + 178 Torsion 2 6 7 5 -128.42789 + 179 Torsion 2 6 7 8 173.67300 + 180 Torsion 2 6 8 5 -90.28385 + 181 Torsion 2 6 8 7 -4.66565 + 182 Torsion 2 7 1 3 173.67300 + 183 Torsion 2 7 1 4 -93.16350 + 184 Torsion 2 7 1 5 -128.42789 + 185 Torsion 2 7 1 6 -57.89911 + 186 Torsion 2 7 3 5 -90.28385 + 187 Torsion 2 7 5 3 93.16350 + 188 Torsion 2 7 5 4 0.00000 + 189 Torsion 2 7 5 6 -35.26439 + 190 Torsion 2 7 5 8 -93.16350 + 191 Torsion 2 7 6 4 93.16349 + 192 Torsion 2 7 6 5 128.42789 + 193 Torsion 2 7 6 8 -173.67300 + 194 Torsion 2 7 8 5 90.28385 + 195 Torsion 2 7 8 6 4.66565 + 196 Torsion 3 1 2 6 -90.28386 + 197 Torsion 3 1 2 7 -4.66566 + 198 Torsion 3 1 4 5 4.66566 + 199 Torsion 3 1 4 6 90.28386 + 200 Torsion 3 1 5 4 -173.67299 + 201 Torsion 3 1 5 6 128.42789 + 202 Torsion 3 1 5 7 57.89911 + 203 Torsion 3 1 5 8 93.16350 + 204 Torsion 3 1 6 4 -93.16350 + 205 Torsion 3 1 6 5 -35.26439 + 206 Torsion 3 1 6 7 35.26439 + 207 Torsion 3 1 6 8 0.00000 + 208 Torsion 3 1 7 5 -57.89911 + 209 Torsion 3 1 7 6 -128.42789 + 210 Torsion 3 1 7 8 -93.16350 + 211 Torsion 3 5 1 4 173.67299 + 212 Torsion 3 5 1 6 -128.42789 + 213 Torsion 3 5 1 7 -57.89911 + 214 Torsion 3 5 4 6 -90.28386 + 215 Torsion 3 5 6 4 93.16350 + 216 Torsion 3 5 6 7 -35.26439 + 217 Torsion 3 5 6 8 -93.16350 + 218 Torsion 3 5 7 6 128.42789 + 219 Torsion 3 5 7 8 -173.67300 + 220 Torsion 3 5 8 6 90.28385 + 221 Torsion 3 5 8 7 4.66565 + 222 Torsion 3 7 1 4 93.16350 + 223 Torsion 3 7 1 5 57.89911 + 224 Torsion 3 7 1 6 128.42789 + 225 Torsion 3 7 2 6 90.28385 + 226 Torsion 3 7 5 4 -93.16350 + 227 Torsion 3 7 5 6 -128.42789 + 228 Torsion 3 7 5 8 173.67300 + 229 Torsion 3 7 6 4 0.00000 + 230 Torsion 3 7 6 5 35.26439 + 231 Torsion 3 7 6 8 93.16350 + 232 Torsion 3 7 8 5 -4.66565 + 233 Torsion 3 7 8 6 -90.28385 + 234 Torsion 4 1 2 6 4.66566 + 235 Torsion 4 1 2 7 90.28386 + 236 Torsion 4 1 3 5 -4.66566 + 237 Torsion 4 1 3 7 -90.28386 + 238 Torsion 4 1 5 6 -57.89911 + 239 Torsion 4 1 5 7 -128.42789 + 240 Torsion 4 1 5 8 -93.16350 + 241 Torsion 4 1 6 5 57.89911 + 242 Torsion 4 1 6 7 128.42789 + 243 Torsion 4 1 6 8 93.16350 + 244 Torsion 4 1 7 5 35.26439 + 245 Torsion 4 1 7 6 -35.26439 + 246 Torsion 4 1 7 8 0.00000 + 247 Torsion 4 5 1 6 57.89911 + 248 Torsion 4 5 1 7 128.42789 + 249 Torsion 4 5 3 7 90.28386 + 250 Torsion 4 5 6 7 -128.42789 + 251 Torsion 4 5 6 8 173.67300 + 252 Torsion 4 5 7 6 35.26439 + 253 Torsion 4 5 7 8 93.16350 + 254 Torsion 4 5 8 6 -4.66565 + 255 Torsion 4 5 8 7 -90.28385 + 256 Torsion 4 6 1 5 -57.89911 + 257 Torsion 4 6 1 7 -128.42789 + 258 Torsion 4 6 2 7 -90.28386 + 259 Torsion 4 6 5 7 128.42789 + 260 Torsion 4 6 5 8 -173.67300 + 261 Torsion 4 6 7 5 -35.26439 + 262 Torsion 4 6 7 8 -93.16350 + 263 Torsion 4 6 8 5 4.66565 + 264 Torsion 4 6 8 7 90.28385 + 265 Torsion 5 1 2 6 -42.80910 + 266 Torsion 5 1 2 7 42.80910 + 267 Torsion 5 1 3 7 -85.61820 + 268 Torsion 5 1 4 6 85.61820 + 269 Torsion 5 1 6 7 70.52878 + 270 Torsion 5 1 6 8 35.26439 + 271 Torsion 5 1 7 6 -70.52878 + 272 Torsion 5 1 7 8 -35.26439 + 273 Torsion 5 3 1 6 42.80910 + 274 Torsion 5 3 1 7 85.61820 + 275 Torsion 5 3 7 6 -42.80910 + 276 Torsion 5 3 7 8 4.66565 + 277 Torsion 5 4 1 6 -85.61820 + 278 Torsion 5 4 1 7 -42.80910 + 279 Torsion 5 4 6 7 42.80910 + 280 Torsion 5 4 6 8 -4.66565 + 281 Torsion 5 6 1 7 -70.52878 + 282 Torsion 5 6 2 7 -42.80910 + 283 Torsion 5 6 7 8 -57.89911 + 284 Torsion 5 6 8 7 85.61820 + 285 Torsion 5 7 1 6 70.52878 + 286 Torsion 5 7 2 6 42.80910 + 287 Torsion 5 7 6 8 57.89911 + 288 Torsion 5 7 8 6 -85.61820 + 289 Torsion 5 8 6 7 -85.61820 + 290 Torsion 5 8 7 6 85.61820 + 291 Torsion 6 1 2 7 85.61820 + 292 Torsion 6 1 3 7 -42.80910 + 293 Torsion 6 1 5 7 -70.52878 + 294 Torsion 6 1 5 8 -35.26439 + 295 Torsion 6 1 7 8 35.26439 + 296 Torsion 6 2 1 7 -85.61820 + 297 Torsion 6 2 7 8 -4.66565 + 298 Torsion 6 4 1 7 42.80910 + 299 Torsion 6 4 5 7 -42.80910 + 300 Torsion 6 4 5 8 4.66565 + 301 Torsion 6 5 1 7 70.52878 + 302 Torsion 6 5 3 7 42.80910 + 303 Torsion 6 5 7 8 57.89911 + 304 Torsion 6 5 8 7 -85.61820 + 305 Torsion 6 7 5 8 -57.89911 + 306 Torsion 6 8 5 7 85.61820 + 307 Torsion 7 1 5 8 35.26439 + 308 Torsion 7 1 6 8 -35.26439 + 309 Torsion 7 2 6 8 4.66565 + 310 Torsion 7 3 5 8 -4.66565 + 311 Torsion 7 5 6 8 -57.89911 + 312 Torsion 7 6 5 8 57.89911 + XYZ format geometry ------------------- @@ -217,10 +544,6 @@ 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) @@ -240,6 +563,7 @@ 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 @@ -256,7 +580,7 @@ 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 ------------------- @@ -264,7 +588,76 @@ 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 + 201 202 203 204 205 + 206 207 208 209 210 + 211 212 213 214 215 + 216 217 218 219 220 + 221 222 223 224 225 + 226 227 228 229 230 + 231 232 233 234 235 + 236 237 238 239 240 + 241 242 243 244 245 + 246 247 248 249 250 + 251 252 253 254 255 + 256 257 258 259 260 + 261 262 263 264 265 + 266 267 268 269 270 + 271 272 273 274 275 + 276 277 278 279 280 + 281 282 283 284 285 + 286 287 288 289 290 + 291 292 293 294 295 + 296 297 298 299 300 + 301 302 303 304 305 + 306 307 308 309 310 + 311 312 + + 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 @@ -399,9 +792,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -427,7 +820,7 @@ 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. @@ -439,11 +832,11 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 Superposition of Atomic Density Guess @@ -460,914 +853,1626 @@ task dft frequencies numerical HOMO = -0.380570 LUMO = -0.044914 - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000129732132 + Grid integrated density: 16.000129731894 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.5668651027 -5.79D+01 2.15D-02 1.30D-01 3.6 - Grid integrated density: 16.000100585253 + d= 0,ls=0.0,diis 1 -32.5818408034 -5.79D+01 2.20D-02 1.45D-01 1.5 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. + Grid integrated density: 16.000097668672 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.5981216372 -3.13D-02 4.89D-03 7.80D-03 6.7 - Grid integrated density: 16.000106772045 + d= 0,ls=0.0,diis 2 -32.5861488127 -4.31D-03 3.83D-02 2.02D-01 1.8 + Grid integrated density: 16.000102597213 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -32.6002996454 -2.18D-03 8.82D-04 6.80D-04 9.9 - Grid integrated density: 16.000105432668 + d= 0,ls=0.0,diis 3 -32.5539762837 3.22D-02 3.85D-02 7.40D-02 2.1 + Grid integrated density: 16.000109128308 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -32.6004721364 -1.72D-04 2.38D-04 5.11D-06 13.1 - Grid integrated density: 16.000105735999 + d= 0,ls=0.0,diis 4 -32.5915605216 -3.76D-02 1.28D-02 1.27D-02 2.4 + Grid integrated density: 16.000105487648 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -32.6004754342 -3.30D-06 1.83D-05 1.33D-07 16.3 - Grid integrated density: 16.000105803184 + d= 0,ls=0.0,diis 5 -32.5997651701 -8.20D-03 7.14D-03 1.11D-03 2.7 + Grid integrated density: 16.000105332627 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -32.6004754980 -6.38D-08 2.16D-06 4.09D-09 19.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -32.6004552334 -6.90D-04 2.54D-03 1.15D-04 3.0 + Grid integrated density: 16.000105873815 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -32.6004971288 -4.19D-05 4.30D-04 6.43D-06 3.3 + Grid integrated density: 16.000105808235 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 8 -32.6004996613 -2.53D-06 4.19D-05 1.08D-07 3.6 + Grid integrated density: 16.000105822352 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 9 -32.6004997184 -5.71D-08 6.30D-06 1.07D-08 3.9 - Total DFT energy = -32.600475498011 - One electron energy = -92.926522455160 - Coulomb energy = 44.147245146897 - Exchange-Corr. energy = -9.144676510235 + Total DFT energy = -32.600499718391 + One electron energy = -92.925589992914 + Coulomb energy = 44.146135496039 + Exchange-Corr. energy = -9.144523542002 Nuclear repulsion energy = 25.323478320486 - Numeric. integr. density = 16.000105803184 + Numeric. integr. density = 16.000105822352 - Total iterative time = 19.1s + Total iterative time = 2.7s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.106807D+00 - MO Center= 2.7D-06, 2.2D-06, 2.0D-06, r^2= 2.4D+00 + Vector 1 Occ=2.000000D+00 E=-2.106869D+00 + MO Center= 1.6D-05, 1.5D-05, 4.8D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307543 1 Li s 60 0.307544 5 Li s - 89 0.307544 6 Li s 118 0.307544 7 Li s - 2 0.208088 1 Li s 61 0.208090 5 Li s + 1 0.307530 1 Li s 60 0.307542 5 Li s + 89 0.307553 6 Li s 118 0.307553 7 Li s + 2 0.208075 1 Li s 61 0.208082 5 Li s 90 0.208090 6 Li s 119 0.208090 7 Li s + 6 0.042377 1 Li s 65 0.042380 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.105064D+00 - MO Center= 5.8D-01, -2.9D-01, 5.9D-01, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-2.105126D+00 + MO Center= 9.3D-04, -9.3D-04, 8.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.505012 6 Li s 90 0.334377 6 Li s - 118 -0.253729 7 Li s 60 -0.249070 5 Li s - 102 0.191125 6 Li s 119 -0.167999 7 Li s - 61 -0.164913 5 Li s + 89 0.436959 6 Li s 118 -0.436492 7 Li s + 90 0.289306 6 Li s 119 -0.288997 7 Li s + 102 0.165327 6 Li s 131 -0.165146 7 Li s + 98 0.058460 6 Li s 127 -0.058397 7 Li s + 117 -0.034963 6 Li dzz 146 0.034929 7 Li dzz - Vector 3 Occ=2.000000D+00 E=-2.105064D+00 - MO Center= 2.5D-03, 8.7D-01, -2.5D-03, r^2= 1.6D+00 + Vector 3 Occ=2.000000D+00 E=-2.105126D+00 + MO Center= 4.2D-01, 4.2D-01, -1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.437339 5 Li s 118 -0.436091 7 Li s - 61 0.289570 5 Li s 119 -0.288743 7 Li s - 73 0.165518 5 Li s 131 -0.165036 7 Li s + 60 0.447700 5 Li s 61 0.296417 5 Li s + 89 -0.286829 6 Li s 118 -0.287568 7 Li s + 90 -0.189906 6 Li s 119 -0.190395 7 Li s + 73 0.169395 5 Li s 1 0.126722 1 Li s + 102 -0.108535 6 Li s 131 -0.108807 7 Li s - Vector 4 Occ=2.000000D+00 E=-2.105064D+00 - MO Center= -5.8D-01, -5.8D-01, -5.8D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-2.105126D+00 + MO Center= -4.2D-01, -4.2D-01, -7.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.534868 1 Li s 2 0.354145 1 Li s - 14 0.202453 1 Li s 60 -0.181083 5 Li s - 118 -0.177591 7 Li s 89 -0.176191 6 Li s + 1 0.519658 1 Li s 2 0.344060 1 Li s + 60 -0.292679 5 Li s 14 0.196647 1 Li s + 61 -0.193780 5 Li s 89 -0.113512 6 Li s + 118 -0.113440 7 Li s 73 -0.110756 5 Li s + 90 -0.075155 6 Li s 119 -0.075107 7 Li s - Vector 5 Occ=2.000000D+00 E=-3.606518D-01 - MO Center= 8.5D-09, -5.7D-09, 3.6D-08, r^2= 3.2D+00 + Vector 5 Occ=2.000000D+00 E=-3.607244D-01 + MO Center= 2.6D-07, 2.5D-07, 9.4D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.222946 1 Li s 65 0.222950 5 Li s - 94 0.222952 6 Li s 123 0.222954 7 Li s - 32 0.164877 2 H s 42 0.164878 3 H s - 52 0.164879 4 H s 149 0.164875 8 H s + 6 0.223189 1 Li s 65 0.223193 5 Li s + 94 0.223195 6 Li s 123 0.223197 7 Li s + 32 0.165442 2 H s 42 0.165442 3 H s + 52 0.165443 4 H s 149 0.165440 8 H s + 31 0.145704 2 H s 41 0.145704 3 H s - Vector 6 Occ=2.000000D+00 E=-2.857658D-01 - MO Center= 7.9D-01, 3.1D-01, 2.6D-01, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-2.858356D-01 + MO Center= 4.3D-01, 4.2D-01, 7.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.439870 1 Li s 149 0.327966 8 H s - 131 -0.305868 7 Li s 148 0.257096 8 H s - 52 -0.228274 4 H s 10 0.198974 1 Li s - 51 -0.178949 4 H s 147 0.155772 8 H s + 14 0.480380 1 Li s 149 0.344626 8 H s + 148 0.269693 8 H s 73 -0.262696 5 Li s + 10 0.214852 1 Li s 32 -0.188482 2 H s + 147 0.163425 8 H s 31 -0.147501 2 H s + 6 -0.133569 1 Li s 69 -0.117493 5 Li s - Vector 7 Occ=2.000000D+00 E=-2.857658D-01 - MO Center= -2.9D-01, -7.1D-01, 4.4D-01, r^2= 3.1D+00 + Vector 7 Occ=2.000000D+00 E=-2.858356D-01 + MO Center= -4.1D-01, -4.4D-01, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.447074 5 Li s 32 0.333587 2 H s - 131 -0.269177 7 Li s 31 0.261505 2 H s - 69 0.202312 5 Li s 52 -0.201018 4 H s - 14 -0.159324 1 Li s 30 0.158443 2 H s - 51 -0.157583 4 H s + 73 0.416181 5 Li s 32 0.298902 2 H s + 131 -0.267402 7 Li s 102 -0.257458 6 Li s + 31 0.233915 2 H s 52 -0.192087 4 H s + 69 0.186251 5 Li s 42 -0.184842 3 H s + 51 -0.150324 4 H s 41 -0.144654 3 H s - Vector 8 Occ=2.000000D+00 E=-2.857658D-01 - MO Center= -5.0D-01, 4.0D-01, -7.0D-01, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-2.858355D-01 + MO Center= -1.9D-02, 1.9D-02, -8.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.461295 6 Li s 42 0.344322 3 H s - 41 0.269922 3 H s 131 -0.239368 7 Li s - 98 0.208788 6 Li s 52 -0.178779 4 H s - 40 0.163543 3 H s 73 -0.150582 5 Li s + 102 0.405942 6 Li s 131 -0.397102 7 Li s + 42 0.291624 3 H s 52 -0.285352 4 H s + 41 0.228220 3 H s 51 -0.223313 4 H s + 98 0.181694 6 Li s 127 -0.177760 7 Li s + 40 0.138293 3 H s 50 -0.135319 4 H s - Vector 9 Occ=0.000000D+00 E=-3.711366D-02 - MO Center= -4.2D-07, -1.7D-06, -2.4D-06, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.989314D-02 + MO Center= -2.8D-06, -9.8D-06, -1.2D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.326065 1 Li s 69 0.326526 5 Li s - 98 0.326692 6 Li s 127 0.326896 7 Li s - 33 -0.178934 2 H s 43 -0.178941 3 H s - 53 -0.178950 4 H s 150 -0.178915 8 H s + 10 0.443182 1 Li s 69 0.443714 5 Li s + 98 0.443909 6 Li s 127 0.444144 7 Li s + 33 -0.316854 2 H s 43 -0.316859 3 H s + 53 -0.316867 4 H s 150 -0.316837 8 H s + 131 0.091792 7 Li s 102 0.090218 6 Li s - Vector 10 Occ=0.000000D+00 E=-2.626475D-02 - MO Center= -8.3D-01, -9.6D-01, -1.3D+00, r^2= 1.8D+01 + Vector 10 Occ=0.000000D+00 E=-2.933266D-02 + MO Center= -8.9D-01, -1.0D+00, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.296919 1 Li s 73 -1.650774 5 Li s - 102 -1.001360 6 Li s 131 -0.644778 7 Li s - 150 0.316059 8 H s 11 -0.259810 1 Li px - 12 -0.252986 1 Li py 13 -0.240384 1 Li pz - 15 0.228277 1 Li px 16 0.216207 1 Li py + 14 2.997268 1 Li s 73 -1.403036 5 Li s + 102 -0.953330 6 Li s 131 -0.640904 7 Li s + 150 0.375580 8 H s 11 -0.346950 1 Li px + 12 -0.336771 1 Li py 13 -0.321899 1 Li pz + 10 -0.253284 1 Li s 15 0.205029 1 Li px - Vector 11 Occ=0.000000D+00 E=-2.626474D-02 - MO Center= 1.5D+00, 1.7D-01, -1.1D-01, r^2= 1.9D+01 + Vector 11 Occ=0.000000D+00 E=-2.933256D-02 + MO Center= 1.6D+00, 2.1D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.781508 5 Li s 102 -2.548584 6 Li s - 131 -0.712519 7 Li s 14 0.479599 1 Li s - 33 0.267066 2 H s 43 -0.244829 3 H s - 72 -0.239392 5 Li pz 76 0.227437 5 Li pz - 101 -0.224685 6 Li pz 105 0.217546 6 Li pz + 73 2.551906 5 Li s 102 -2.292729 6 Li s + 131 -0.596807 7 Li s 14 0.337630 1 Li s + 72 -0.324905 5 Li pz 33 0.320185 2 H s + 101 -0.301658 6 Li pz 71 0.294078 5 Li py + 43 -0.287812 3 H s 100 0.270826 6 Li py - Vector 12 Occ=0.000000D+00 E=-2.626473D-02 - MO Center= -6.6D-01, 7.9D-01, 1.4D+00, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-2.933251D-02 + MO Center= -6.6D-01, 8.3D-01, 1.5D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.207714 7 Li s 102 -1.930306 6 Li s - 73 -0.878315 5 Li s 14 -0.399096 1 Li s - 53 0.308360 4 H s 128 -0.257934 7 Li px - 129 0.248606 7 Li py 132 0.229796 7 Li px - 130 0.228217 7 Li pz 133 -0.213387 7 Li py + 131 2.898531 7 Li s 102 -1.735343 6 Li s + 73 -0.838452 5 Li s 53 0.364053 4 H s + 128 -0.346034 7 Li px 129 0.329056 7 Li py + 14 -0.324736 1 Li s 130 0.299494 7 Li pz + 127 -0.245494 7 Li s 99 -0.241270 6 Li px - Vector 13 Occ=0.000000D+00 E=-2.298300D-03 - MO Center= 2.2D-05, 5.2D-05, 2.5D-04, r^2= 3.3D+01 + Vector 13 Occ=0.000000D+00 E=-4.709827D-03 + MO Center= 2.0D-05, 8.2D-05, -7.2D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.497208 6 Li pz 134 -0.497013 7 Li pz - 17 0.494288 1 Li pz 76 0.493131 5 Li pz - 13 0.339852 1 Li pz 72 0.339664 5 Li pz - 101 -0.340502 6 Li pz 130 -0.340471 7 Li pz - 75 0.295050 5 Li py 16 -0.293215 1 Li py + 133 0.411031 7 Li py 16 -0.408963 1 Li py + 75 0.410636 5 Li py 104 -0.409002 6 Li py + 15 0.392770 1 Li px 74 -0.392230 5 Li px + 103 -0.392874 6 Li px 132 0.391607 7 Li px + 12 -0.331424 1 Li py 71 0.331825 5 Li py - Vector 14 Occ=0.000000D+00 E=-2.298299D-03 - MO Center= 3.9D-05, 1.1D-04, -5.8D-06, r^2= 3.3D+01 + Vector 14 Occ=0.000000D+00 E=-4.709826D-03 + MO Center= 1.9D-05, 1.9D-05, 1.6D-04, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.455816 1 Li px 74 -0.455452 5 Li px - 103 -0.455840 6 Li px 132 0.454371 7 Li px - 133 0.404016 7 Li py 16 -0.401663 1 Li py - 75 0.403277 5 Li py 104 -0.401867 6 Li py - 11 0.312691 1 Li px 70 -0.312661 5 Li px + 105 -0.464785 6 Li pz 134 -0.464764 7 Li pz + 17 0.462093 1 Li pz 76 0.461139 5 Li pz + 13 0.374476 1 Li pz 72 0.374313 5 Li pz + 101 -0.375127 6 Li pz 130 -0.375127 7 Li pz + 74 0.248255 5 Li px 15 -0.246849 1 Li px - Vector 15 Occ=0.000000D+00 E= 1.015857D-03 - MO Center= 1.3D+00, 1.5D+00, 2.0D+00, r^2= 4.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.854763D-04 + MO Center= 1.3D+00, 1.4D+00, 1.9D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.454657 1 Li s 73 -12.056532 5 Li s - 102 -7.873969 6 Li s 131 -5.524083 7 Li s - 15 2.249672 1 Li px 16 2.120723 1 Li py - 10 1.880421 1 Li s 17 1.889447 1 Li pz - 74 1.647318 5 Li px 75 1.516683 5 Li py + 14 20.507959 1 Li s 73 -9.719859 5 Li s + 102 -6.337763 6 Li s 131 -4.450254 7 Li s + 10 1.909308 1 Li s 15 1.763782 1 Li px + 16 1.654022 1 Li py 17 1.455878 1 Li pz + 74 1.332033 5 Li px 75 1.220971 5 Li py - Vector 16 Occ=0.000000D+00 E= 1.017773D-03 - MO Center= -2.3D+00, -3.7D-01, 2.4D-01, r^2= 4.5D+01 + Vector 16 Occ=0.000000D+00 E=-8.838236D-04 + MO Center= -2.1D+00, -3.6D-01, 2.3D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.735798 5 Li s 102 -19.078805 6 Li s - 131 -5.793124 7 Li s 14 3.136163 1 Li s - 76 2.358815 5 Li pz 105 2.236910 6 Li pz - 75 -1.860105 5 Li py 104 -1.743063 6 Li py - 134 1.641679 7 Li pz 69 1.606251 5 Li s + 73 17.502425 5 Li s 102 -15.356961 6 Li s + 131 -4.679501 7 Li s 14 2.534075 1 Li s + 76 1.878869 5 Li pz 105 1.791186 6 Li pz + 69 1.630887 5 Li s 75 -1.452267 5 Li py + 98 -1.430785 6 Li s 104 -1.368341 6 Li py - Vector 17 Occ=0.000000D+00 E= 1.018816D-03 - MO Center= 9.2D-01, -1.1D+00, -2.2D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.829251D-04 + MO Center= 8.8D-01, -1.1D+00, -2.1D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 24.368277 7 Li s 102 -15.278580 6 Li s - 73 -6.549685 5 Li s 14 -2.540048 1 Li s - 132 2.307572 7 Li px 133 -2.082700 7 Li py - 103 1.898511 6 Li px 127 1.800960 7 Li s - 104 -1.676352 6 Li py 134 -1.596580 7 Li pz + 131 19.612575 7 Li s 102 -12.309588 6 Li s + 73 -5.261278 5 Li s 14 -2.041751 1 Li s + 127 1.828208 7 Li s 132 1.817595 7 Li px + 133 -1.626414 7 Li py 103 1.525426 6 Li px + 104 -1.336342 6 Li py 74 1.243845 5 Li px - Vector 18 Occ=0.000000D+00 E= 7.018074D-03 - MO Center= -2.5D-04, -6.6D-04, -9.9D-04, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.624722D-03 + MO Center= -2.6D-04, -6.6D-04, -1.0D-03, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.638460 1 Li px 16 0.638924 1 Li py - 17 0.639375 1 Li pz 74 -0.635332 5 Li px - 75 -0.634816 5 Li py 76 0.636851 5 Li pz - 103 -0.634398 6 Li px 104 0.635570 6 Li py - 105 -0.633483 6 Li pz 132 0.633919 7 Li px + 15 0.599028 1 Li px 16 0.599457 1 Li py + 17 0.599886 1 Li pz 74 -0.596176 5 Li px + 75 -0.595690 5 Li py 76 0.597594 5 Li pz + 103 -0.595323 6 Li px 104 0.596425 6 Li py + 105 -0.594466 6 Li pz 132 0.594904 7 Li px - Vector 19 Occ=0.000000D+00 E= 1.313262D-02 - MO Center= -2.0D+00, -2.3D+00, -3.1D+00, r^2= 7.2D+01 + Vector 19 Occ=0.000000D+00 E= 1.273240D-02 + MO Center= -2.0D+00, -2.3D+00, -3.0D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 78.092656 1 Li s 73 -37.426324 5 Li s - 102 -24.119763 6 Li s 131 -16.545721 7 Li s - 15 8.619377 1 Li px 16 8.386749 1 Li py - 17 7.968748 1 Li pz 74 5.151408 5 Li px - 75 4.907787 5 Li py 103 4.018509 6 Li px + 14 78.815482 1 Li s 73 -37.706097 5 Li s + 102 -24.348869 6 Li s 131 -16.759604 7 Li s + 15 8.655601 1 Li px 16 8.418480 1 Li py + 17 7.991328 1 Li pz 74 5.190416 5 Li px + 75 4.941737 5 Li py 103 4.066517 6 Li px - Vector 20 Occ=0.000000D+00 E= 1.313398D-02 - MO Center= 3.5D+00, 5.6D-01, -3.6D-01, r^2= 7.8D+01 + Vector 20 Occ=0.000000D+00 E= 1.273411D-02 + MO Center= 3.4D+00, 5.5D-01, -3.6D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 66.754618 5 Li s 102 -58.787642 6 Li s - 131 -17.990808 7 Li s 14 10.024219 1 Li s - 76 8.154396 5 Li pz 105 7.457891 6 Li pz - 75 -7.244897 5 Li py 104 -6.579845 6 Li py - 74 -5.952131 5 Li px 103 4.764685 6 Li px + 73 67.379022 5 Li s 102 -59.294743 6 Li s + 131 -18.143028 7 Li s 14 10.059163 1 Li s + 76 8.208250 5 Li pz 105 7.508789 6 Li pz + 75 -7.275358 5 Li py 104 -6.608989 6 Li py + 74 -5.947525 5 Li px 103 4.741036 6 Li px - Vector 21 Occ=0.000000D+00 E= 1.313472D-02 - MO Center= -1.4D+00, 1.7D+00, 3.4D+00, r^2= 7.4D+01 + Vector 21 Occ=0.000000D+00 E= 1.273503D-02 + MO Center= -1.4D+00, 1.7D+00, 3.3D+00, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 75.157344 7 Li s 102 -47.043615 6 Li s - 73 -19.947203 5 Li s 132 8.561669 7 Li px - 14 -8.166959 1 Li s 133 -8.173755 7 Li py - 134 -7.304483 7 Li pz 103 6.151515 6 Li px - 104 -5.781186 6 Li py 74 3.831454 5 Li px + 131 75.811848 7 Li s 102 -47.479290 6 Li s + 73 -20.146626 5 Li s 132 8.603325 7 Li px + 14 -8.186400 1 Li s 133 -8.202005 7 Li py + 134 -7.308867 7 Li pz 103 6.201930 6 Li px + 104 -5.819116 6 Li py 74 3.888249 5 Li px - Vector 22 Occ=0.000000D+00 E= 2.163978D-02 - MO Center= -3.1D-01, 1.2D-01, -2.0D-01, r^2= 7.8D+01 + Vector 22 Occ=0.000000D+00 E= 2.060718D-02 + MO Center= -2.7D-01, 1.4D-01, -2.7D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -7.601633 7 Li px 15 7.490447 1 Li px - 76 6.766007 5 Li pz 17 -6.720312 1 Li pz - 75 4.190988 5 Li py 133 -4.208701 7 Li py - 105 3.306936 6 Li pz 134 -3.261237 7 Li pz - 103 -2.520981 6 Li px 74 2.409797 5 Li px + 76 6.973749 5 Li pz 17 -6.923976 1 Li pz + 132 -6.907177 7 Li px 15 6.803892 1 Li px + 133 -4.339458 7 Li py 75 4.313620 5 Li py + 103 -2.595017 6 Li px 74 2.491726 5 Li px + 105 2.497740 6 Li pz 134 -2.447966 7 Li pz - Vector 23 Occ=0.000000D+00 E= 2.163983D-02 - MO Center= -3.9D-02, -2.6D-01, 1.4D-01, r^2= 7.8D+01 + Vector 23 Occ=0.000000D+00 E= 2.060724D-02 + MO Center= -7.4D-02, -3.4D-01, 1.6D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -7.484136 6 Li py 16 7.405404 1 Li py - 134 6.321105 7 Li pz 105 -6.270223 6 Li pz - 76 4.629718 5 Li pz 17 -4.578808 1 Li pz - 133 -3.525536 7 Li py 75 3.446769 5 Li py - 132 2.854810 7 Li px 15 -2.820069 1 Li px + 104 -7.531968 6 Li py 16 7.459112 1 Li py + 134 5.947075 7 Li pz 105 -5.903112 6 Li pz + 76 3.792229 5 Li pz 17 -3.748204 1 Li pz + 132 3.740781 7 Li px 15 -3.694919 1 Li px + 133 -2.276683 7 Li py 75 2.203758 5 Li py - Vector 24 Occ=0.000000D+00 E= 2.163993D-02 - MO Center= 3.6D-01, 1.6D-01, 9.7D-02, r^2= 7.8D+01 + Vector 24 Occ=0.000000D+00 E= 2.060734D-02 + MO Center= 3.5D-01, 2.2D-01, 1.4D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 7.839443 5 Li px 103 -7.839072 6 Li px - 75 -6.218030 5 Li py 133 6.224703 7 Li py - 105 4.234836 6 Li pz 134 -4.231598 7 Li pz - 16 3.608022 1 Li py 104 -3.601336 6 Li py - 15 -1.983695 1 Li px 132 1.984085 7 Li px + 74 7.378747 5 Li px 103 -7.381956 6 Li px + 75 -6.259533 5 Li py 133 6.273632 7 Li py + 105 4.651177 6 Li pz 134 -4.652956 7 Li pz + 16 2.726931 1 Li py 104 -2.712806 6 Li py + 15 -1.609250 1 Li px 132 1.606066 7 Li px - Vector 25 Occ=0.000000D+00 E= 2.500997D-02 - MO Center= 3.0D-06, -5.0D-06, -6.2D-05, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.459453D-02 + MO Center= 6.6D-05, 6.2D-05, 3.4D-04, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.139167 6 Li pz 134 -1.138830 7 Li pz - 17 1.127494 1 Li pz 76 1.123677 5 Li pz - 75 0.596254 5 Li py 16 -0.589758 1 Li py - 104 -0.585572 6 Li py 133 0.588458 7 Li py - 74 0.548318 5 Li px 15 -0.542238 1 Li px + 105 -1.156753 6 Li pz 134 -1.156467 7 Li pz + 17 1.138494 1 Li pz 76 1.132806 5 Li pz + 74 0.594281 5 Li px 15 -0.585017 1 Li px + 103 0.582041 6 Li px 132 -0.578839 7 Li px + 75 0.570534 5 Li py 16 -0.560908 1 Li py - Vector 26 Occ=0.000000D+00 E= 2.500997D-02 - MO Center= -4.7D-06, -3.0D-05, -3.2D-06, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.459453D-02 + MO Center= 3.8D-05, 1.7D-04, -2.5D-06, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.995873 1 Li px 74 -0.994210 5 Li px - 103 -0.996298 6 Li px 132 0.991112 7 Li px - 75 0.969612 5 Li py 133 0.971701 7 Li py - 16 -0.962706 1 Li py 104 -0.963250 6 Li py - 11 -0.442217 1 Li px 70 0.442654 5 Li px + 75 1.004197 5 Li py 133 1.006950 7 Li py + 16 -0.993092 1 Li py 104 -0.993711 6 Li py + 15 0.987973 1 Li px 74 -0.985095 5 Li px + 103 -0.988742 6 Li px 132 0.980923 7 Li px + 12 0.442594 1 Li py 71 -0.441433 5 Li py - Vector 27 Occ=0.000000D+00 E= 2.709947D-02 - MO Center= 6.4D-01, 7.4D-01, 9.8D-01, r^2= 7.3D+01 + Vector 27 Occ=0.000000D+00 E= 2.534623D-02 + MO Center= -1.4D-02, -3.3D-02, -4.9D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 141.031399 1 Li s 73 -64.987049 5 Li s - 102 -43.940982 6 Li s 131 -32.030437 7 Li s - 15 13.337223 1 Li px 16 12.840780 1 Li py - 17 11.986864 1 Li pz 74 8.413501 5 Li px - 75 7.944202 5 Li py 103 7.075227 6 Li px + 14 2.632754 1 Li s 17 1.583625 1 Li pz + 16 1.554073 1 Li py 15 1.519496 1 Li px + 76 1.450125 5 Li pz 104 1.375693 6 Li py + 53 -1.353683 4 H s 33 -1.339983 2 H s + 43 -1.346223 3 H s 74 -1.335662 5 Li px - Vector 28 Occ=0.000000D+00 E= 2.711429D-02 - MO Center= -1.2D+00, -2.1D-01, 8.3D-02, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E= 2.587826D-02 + MO Center= 8.3D-01, 9.3D-01, 1.2D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 121.618487 5 Li s 102 -104.535770 6 Li s - 131 -32.906389 7 Li s 14 15.858119 1 Li s - 76 13.175546 5 Li pz 105 12.086096 6 Li pz - 75 -11.273972 5 Li py 104 -10.105259 6 Li py - 74 -8.399202 5 Li px 134 7.536457 7 Li pz + 14 135.708370 1 Li s 73 -64.440990 5 Li s + 102 -41.913050 6 Li s 131 -29.379846 7 Li s + 15 12.759237 1 Li px 16 12.233198 1 Li py + 17 11.309647 1 Li pz 74 8.340649 5 Li px + 75 7.840142 5 Li py 103 6.927816 6 Li px - Vector 29 Occ=0.000000D+00 E= 2.712217D-02 - MO Center= 5.4D-01, -6.6D-01, -1.3D+00, r^2= 7.3D+01 + Vector 29 Occ=0.000000D+00 E= 2.589237D-02 + MO Center= -1.4D+00, -2.4D-01, 1.5D-01, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 134.702132 7 Li s 102 -86.195746 6 Li s - 73 -35.903180 5 Li s 132 13.331947 7 Li px - 14 -12.643563 1 Li s 133 -12.436092 7 Li py - 134 -10.445518 7 Li pz 103 10.347756 6 Li px - 104 -9.407222 6 Li py 74 7.184256 5 Li px + 73 116.008223 5 Li s 102 -102.308263 6 Li s + 131 -30.567234 7 Li s 14 16.856183 1 Li s + 76 12.571013 5 Li pz 105 11.769779 6 Li pz + 75 -10.697159 5 Li py 104 -9.822325 6 Li py + 74 -7.785329 5 Li px 134 7.274126 7 Li pz - Vector 30 Occ=0.000000D+00 E= 2.729122D-02 - MO Center= 3.4D-02, 1.0D-01, 1.6D-01, r^2= 6.0D+01 + Vector 30 Occ=0.000000D+00 E= 2.590006D-02 + MO Center= 5.3D-01, -6.7D-01, -1.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 5.596466 1 Li s 131 -5.224942 7 Li s - 102 -2.238600 6 Li s 134 1.925847 7 Li pz - 133 1.835268 7 Li py 105 1.737232 6 Li pz - 132 -1.611804 7 Li px 103 1.527305 6 Li px - 75 1.504208 5 Li py 74 1.384557 5 Li px + 131 130.549286 7 Li s 102 -81.430996 6 Li s + 73 -35.417668 5 Li s 14 -13.688191 1 Li s + 132 12.845205 7 Li px 133 -11.998226 7 Li py + 134 -10.155830 7 Li pz 103 9.785506 6 Li px + 104 -8.897281 6 Li py 74 6.930544 5 Li px - Vector 31 Occ=0.000000D+00 E= 4.640901D-02 - MO Center= -3.8D-01, -4.3D-01, -5.6D-01, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E= 4.487796D-02 + MO Center= -4.7D-01, -5.4D-01, -7.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 141.249912 1 Li s 73 -66.897942 5 Li s - 102 -43.678064 6 Li s 131 -30.674132 7 Li s - 15 14.507042 1 Li px 16 14.104676 1 Li py - 17 13.388060 1 Li pz 10 12.200959 1 Li s - 74 8.665409 5 Li px 75 8.265125 5 Li py + 14 144.739208 1 Li s 73 -68.568349 5 Li s + 102 -44.753045 6 Li s 131 -31.418057 7 Li s + 15 14.868794 1 Li px 16 14.457079 1 Li py + 17 13.721332 1 Li pz 10 11.891831 1 Li s + 74 8.888141 5 Li px 75 8.475868 5 Li py - Vector 32 Occ=0.000000D+00 E= 4.643081D-02 - MO Center= 6.4D-01, 1.1D-01, -6.9D-02, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E= 4.490155D-02 + MO Center= 8.1D-01, 1.3D-01, -8.7D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 121.092591 5 Li s 102 -106.307286 6 Li s - 131 -32.258381 7 Li s 14 17.472971 1 Li s - 76 13.782644 5 Li pz 105 12.624682 6 Li pz - 75 -12.253199 5 Li py 104 -11.089268 6 Li py - 69 10.440103 5 Li s 74 -9.969680 5 Li px + 73 124.075055 5 Li s 102 -108.934567 6 Li s + 131 -33.060901 7 Li s 14 17.920302 1 Li s + 76 14.133171 5 Li pz 105 12.944013 6 Li pz + 75 -12.556384 5 Li py 104 -11.368893 6 Li py + 69 10.172392 5 Li s 74 -10.211334 5 Li px - Vector 33 Occ=0.000000D+00 E= 4.644272D-02 - MO Center= -2.7D-01, 3.2D-01, 6.3D-01, r^2= 6.4D+01 + Vector 33 Occ=0.000000D+00 E= 4.491443D-02 + MO Center= -3.4D-01, 4.1D-01, 8.0D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 136.062861 7 Li s 102 -85.302568 6 Li s - 73 -36.597144 5 Li s 132 14.445449 7 Li px - 14 -14.163030 1 Li s 133 -13.756382 7 Li py - 134 -12.256289 7 Li pz 127 11.716435 7 Li s - 103 10.458631 6 Li px 104 -9.766227 6 Li py + 131 139.420386 7 Li s 102 -87.405050 6 Li s + 73 -37.491830 5 Li s 132 14.810342 7 Li px + 14 -14.523379 1 Li s 133 -14.099613 7 Li py + 134 -12.556227 7 Li pz 127 11.414871 7 Li s + 103 10.724452 6 Li px 104 -10.014672 6 Li py - Vector 34 Occ=0.000000D+00 E= 5.442591D-02 - MO Center= 2.5D-01, 2.8D-01, 3.4D-01, r^2= 4.7D+01 + Vector 34 Occ=0.000000D+00 E= 5.155474D-02 + MO Center= 2.8D-01, 3.1D-01, 3.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.732537 6 Li pz 134 -5.728381 7 Li pz - 75 -5.252781 5 Li py 133 5.243119 7 Li py - 74 4.918739 5 Li px 103 -4.912524 6 Li px - 101 -3.134282 6 Li pz 130 3.134494 7 Li pz - 71 2.872050 5 Li py 129 -2.872546 7 Li py + 75 -5.784149 5 Li py 133 5.771816 7 Li py + 105 5.703463 6 Li pz 134 -5.698134 7 Li pz + 74 5.551571 5 Li px 103 -5.545085 6 Li px + 71 2.974837 5 Li py 129 -2.975633 7 Li py + 101 -2.933224 6 Li pz 130 2.933561 7 Li pz - Vector 35 Occ=0.000000D+00 E= 5.442598D-02 - MO Center= -3.9D-01, -1.1D-01, 7.2D-02, r^2= 4.7D+01 + Vector 35 Occ=0.000000D+00 E= 5.155477D-02 + MO Center= -3.4D-01, -2.4D-01, 1.4D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.297917 1 Li px 132 -6.276410 7 Li px - 16 -4.593364 1 Li py 104 4.588406 6 Li py - 11 -3.440984 1 Li px 128 3.442094 7 Li px - 75 3.180723 5 Li py 133 -3.185688 7 Li py - 105 3.118514 6 Li pz 134 -3.120244 7 Li pz + 15 6.348024 1 Li px 132 -6.318704 7 Li px + 16 -5.649188 1 Li py 104 5.637699 6 Li py + 105 3.997801 6 Li pz 134 -3.996547 7 Li pz + 11 -3.261217 1 Li px 128 3.263073 7 Li px + 12 2.908640 1 Li py 100 -2.909429 6 Li py - Vector 36 Occ=0.000000D+00 E= 5.442602D-02 - MO Center= 1.4D-01, -1.6D-01, -4.1D-01, r^2= 4.7D+01 + Vector 36 Occ=0.000000D+00 E= 5.155478D-02 + MO Center= 6.2D-02, -6.3D-02, -4.4D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.308325 1 Li pz 76 -6.294613 5 Li pz - 16 -4.586447 1 Li py 104 4.573335 6 Li py - 74 -4.056837 5 Li px 103 4.046894 6 Li px - 13 -3.450812 1 Li pz 72 3.451520 5 Li pz - 12 2.506531 1 Li py 100 -2.507217 6 Li py + 17 6.917608 1 Li pz 76 -6.897419 5 Li pz + 16 -4.059454 1 Li py 104 4.041488 6 Li py + 74 -3.861761 5 Li px 103 3.842821 6 Li px + 13 -3.559927 1 Li pz 72 3.561209 5 Li pz + 75 -3.095459 5 Li py 133 3.077475 7 Li py - Vector 37 Occ=0.000000D+00 E= 5.657192D-02 + Vector 37 Occ=0.000000D+00 E= 5.385598D-02 MO Center= -2.1D-03, -5.3D-03, -7.9D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.961009 2 H s 43 5.964085 3 H s - 53 5.967853 4 H s 150 5.952264 8 H s - 10 -4.493391 1 Li s 69 -4.439715 5 Li s - 98 -4.420702 6 Li s 127 -4.397414 7 Li s - 11 -2.296690 1 Li px 12 -2.297478 1 Li py + 33 5.765030 2 H s 43 5.768014 3 H s + 53 5.771632 4 H s 150 5.756607 8 H s + 10 -4.394217 1 Li s 69 -4.341730 5 Li s + 98 -4.322936 6 Li s 127 -4.300195 7 Li s + 11 -2.229300 1 Li px 12 -2.230131 1 Li py - Vector 38 Occ=0.000000D+00 E= 5.801617D-02 - MO Center= -3.5D-01, 4.3D-01, 8.4D-01, r^2= 3.0D+01 + Vector 38 Occ=0.000000D+00 E= 5.532892D-02 + MO Center= -4.5D-01, -5.0D-01, -6.9D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 32.730606 7 Li s 131 22.124659 7 Li s - 98 -20.586905 6 Li s 102 -13.916329 6 Li s - 69 -8.725555 5 Li s 128 6.852894 7 Li px - 129 -6.614130 7 Li py 130 -6.083708 7 Li pz - 73 -5.899363 5 Li s 53 4.846539 4 H s + 10 34.454966 1 Li s 14 22.362479 1 Li s + 69 -16.732503 5 Li s 73 -10.850945 5 Li s + 98 -10.226260 6 Li s 127 -7.523064 7 Li s + 11 6.988172 1 Li px 12 6.863445 1 Li py + 102 -6.639098 6 Li s 13 6.562045 1 Li pz - Vector 39 Occ=0.000000D+00 E= 5.801648D-02 - MO Center= 8.5D-01, 1.4D-01, -8.9D-02, r^2= 3.0D+01 + Vector 39 Occ=0.000000D+00 E= 5.532907D-02 + MO Center= 7.5D-01, 1.5D-01, -8.7D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 29.158579 5 Li s 98 -25.551950 6 Li s - 73 19.694595 5 Li s 102 -17.251848 6 Li s - 127 -7.857575 7 Li s 72 6.428033 5 Li pz - 71 -5.886321 5 Li py 101 5.818406 6 Li pz - 100 -5.279398 6 Li py 131 -5.301960 7 Li s + 69 29.589153 5 Li s 98 -25.470034 6 Li s + 73 19.259192 5 Li s 102 -16.569890 6 Li s + 127 -8.980882 7 Li s 72 6.529200 5 Li pz + 71 -5.884697 5 Li py 101 5.843585 6 Li pz + 131 -5.840253 7 Li s 100 -5.202701 6 Li py - Vector 40 Occ=0.000000D+00 E= 5.801704D-02 - MO Center= -5.0D-01, -5.6D-01, -7.4D-01, r^2= 3.0D+01 + Vector 40 Occ=0.000000D+00 E= 5.532915D-02 + MO Center= -3.0D-01, 3.6D-01, 7.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 34.015065 1 Li s 14 22.929739 1 Li s - 69 -16.147583 5 Li s 73 -10.875455 5 Li s - 98 -10.514927 6 Li s 127 -7.380844 7 Li s - 102 -7.089366 6 Li s 11 6.945721 1 Li px - 12 6.806369 1 Li py 13 6.555416 1 Li pz + 127 32.931164 7 Li s 98 -21.637335 6 Li s + 131 21.460525 7 Li s 102 -14.098976 6 Li s + 69 -8.110448 5 Li s 128 6.870501 7 Li px + 129 -6.639539 7 Li py 130 -6.010180 7 Li pz + 73 -5.286475 5 Li s 99 4.985819 6 Li px - Vector 41 Occ=0.000000D+00 E= 9.038005D-02 - MO Center= 2.0D-07, -5.2D-06, -8.3D-06, r^2= 2.5D+01 + Vector 41 Occ=0.000000D+00 E= 8.808567D-02 + MO Center= 3.4D-06, -3.7D-06, 3.5D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.874010 1 Li pz 72 0.874016 5 Li pz - 101 -0.874026 6 Li pz 130 -0.874025 7 Li pz - 12 -0.783285 1 Li py 71 0.783293 5 Li py - 100 -0.783288 6 Li py 129 0.783294 7 Li py - 17 -0.558766 1 Li pz 76 -0.558793 5 Li pz + 12 0.927016 1 Li py 71 -0.927032 5 Li py + 100 0.927020 6 Li py 129 -0.927036 7 Li py + 11 -0.642079 1 Li px 70 0.642084 5 Li px + 99 0.642093 6 Li px 128 -0.642083 7 Li px + 16 -0.602164 1 Li py 75 0.602051 5 Li py - Vector 42 Occ=0.000000D+00 E= 9.038005D-02 - MO Center= -2.8D-06, -1.7D-06, -2.0D-06, r^2= 2.5D+01 + Vector 42 Occ=0.000000D+00 E= 8.808567D-02 + MO Center= -4.0D-06, 9.0D-07, -7.1D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.956840 1 Li px 70 -0.956848 5 Li px - 99 -0.956852 6 Li px 128 0.956852 7 Li px - 15 -0.611678 1 Li px 74 0.611676 5 Li px - 103 0.611676 6 Li px 132 -0.611722 7 Li px - 7 -0.583381 1 Li px 66 0.583386 5 Li px + 13 0.905916 1 Li pz 72 0.905919 5 Li pz + 101 -0.905935 6 Li pz 130 -0.905937 7 Li pz + 11 -0.699728 1 Li px 70 0.699733 5 Li px + 99 0.699728 6 Li px 128 -0.699730 7 Li px + 17 -0.588507 1 Li pz 76 -0.588543 5 Li pz - Vector 43 Occ=0.000000D+00 E= 9.685097D-02 - MO Center= -5.0D-01, -5.7D-01, -7.5D-01, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 9.439606D-02 + MO Center= -4.9D-01, -5.6D-01, -7.3D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 111.892973 1 Li s 73 -53.027456 5 Li s - 102 -34.585829 6 Li s 131 -24.279369 7 Li s - 15 10.637621 1 Li px 16 10.260162 1 Li py - 17 9.586503 1 Li pz 74 6.722175 5 Li px - 75 6.346725 5 Li py 103 5.495281 6 Li px + 14 113.792102 1 Li s 73 -53.939678 5 Li s + 102 -35.167968 6 Li s 131 -24.684206 7 Li s + 15 10.826553 1 Li px 16 10.442654 1 Li py + 17 9.757133 1 Li pz 74 6.840606 5 Li px + 75 6.458864 5 Li py 103 5.590188 6 Li px - Vector 44 Occ=0.000000D+00 E= 9.686574D-02 - MO Center= 8.5D-01, 1.4D-01, -9.1D-02, r^2= 3.4D+01 + Vector 44 Occ=0.000000D+00 E= 9.441174D-02 + MO Center= 8.3D-01, 1.4D-01, -8.9D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 95.927616 5 Li s 102 -84.225482 6 Li s - 131 -25.579040 7 Li s 14 13.877056 1 Li s - 76 10.382383 5 Li pz 105 9.607011 6 Li pz - 75 -8.946589 5 Li py 104 -8.165410 6 Li py - 74 -6.806499 5 Li px 134 5.705371 7 Li pz + 73 97.556709 5 Li s 102 -85.665688 6 Li s + 131 -26.015837 7 Li s 14 14.124936 1 Li s + 76 10.565491 5 Li pz 105 9.776834 6 Li pz + 75 -9.105521 5 Li py 104 -8.310618 6 Li py + 74 -6.929567 5 Li px 134 5.803461 7 Li pz - Vector 45 Occ=0.000000D+00 E= 9.687384D-02 - MO Center= -3.5D-01, 4.3D-01, 8.4D-01, r^2= 3.4D+01 + Vector 45 Occ=0.000000D+00 E= 9.442033D-02 + MO Center= -3.4D-01, 4.2D-01, 8.2D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 107.804770 7 Li s 102 -67.594126 6 Li s - 73 -28.977240 5 Li s 14 -11.233574 1 Li s - 132 10.689449 7 Li px 133 -10.044695 7 Li py - 134 -8.637496 7 Li pz 103 8.017188 6 Li px - 104 -7.369178 6 Li py 74 5.450170 5 Li px + 131 109.646971 7 Li s 102 -68.745262 6 Li s + 73 -29.471000 5 Li s 14 -11.430847 1 Li s + 132 10.879473 7 Li px 133 -10.224333 7 Li py + 134 -8.793791 7 Li pz 103 8.157995 6 Li px + 104 -7.499354 6 Li py 74 5.544116 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.066532D-01 - MO Center= 2.7D-04, 7.2D-04, 1.1D-03, r^2= 3.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.048417D-01 + MO Center= 2.1D-04, 5.9D-04, 8.9D-04, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.122886 1 Li s 69 4.124600 5 Li s - 98 4.125221 6 Li s 127 4.125989 7 Li s - 33 -2.285261 2 H s 43 -2.285110 3 H s - 53 -2.284927 4 H s 150 -2.285644 8 H s - 105 1.056494 6 Li pz 133 1.057182 7 Li py + 10 5.296638 1 Li s 69 5.297206 5 Li s + 98 5.297425 6 Li s 127 5.297687 7 Li s + 33 -3.923148 2 H s 43 -3.922981 3 H s + 53 -3.922772 4 H s 150 -3.923562 8 H s + 133 1.087355 7 Li py 134 1.087812 7 Li pz - Vector 47 Occ=0.000000D+00 E= 1.162101D-01 - MO Center= 3.6D-01, 4.1D-01, 5.4D-01, r^2= 2.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.134839D-01 + MO Center= 3.7D-01, 4.2D-01, 5.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 32.983876 1 Li s 69 -15.592868 5 Li s - 98 -10.197970 6 Li s 150 -7.817850 8 H s - 127 -7.173772 7 Li s 11 5.397367 1 Li px - 12 5.074198 1 Li py 13 4.498106 1 Li pz - 70 4.002507 5 Li px 33 3.688120 2 H s + 10 32.318278 1 Li s 69 -15.276543 5 Li s + 98 -9.991958 6 Li s 150 -7.846585 8 H s + 127 -7.030604 7 Li s 11 5.235498 1 Li px + 12 4.918745 1 Li py 13 4.353901 1 Li pz + 70 3.897705 5 Li px 6 3.810760 1 Li s - Vector 48 Occ=0.000000D+00 E= 1.162319D-01 - MO Center= -6.2D-01, -1.0D-01, 6.6D-02, r^2= 2.5D+01 + Vector 48 Occ=0.000000D+00 E= 1.135058D-01 + MO Center= -6.2D-01, -1.0D-01, 6.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 28.271136 5 Li s 98 -24.792413 6 Li s - 127 -7.531652 7 Li s 33 -6.698685 2 H s - 43 5.870025 3 H s 72 5.716797 5 Li pz - 101 5.437855 6 Li pz 71 -4.479654 5 Li py - 100 -4.199614 6 Li py 10 4.061546 1 Li s + 69 27.702204 5 Li s 98 -24.290055 6 Li s + 127 -7.382283 7 Li s 33 -6.723592 2 H s + 43 5.890845 3 H s 72 5.557444 5 Li pz + 101 5.289599 6 Li pz 71 -4.343906 5 Li py + 100 -4.074998 6 Li py 10 3.978766 1 Li s - Vector 49 Occ=0.000000D+00 E= 1.162439D-01 + Vector 49 Occ=0.000000D+00 E= 1.135178D-01 MO Center= 2.5D-01, -3.1D-01, -6.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 31.735085 7 Li s 98 -19.915637 6 Li s - 69 -8.537702 5 Li s 53 -7.514176 4 H s - 128 5.579854 7 Li px 129 -5.020158 7 Li py - 43 4.719852 3 H s 99 4.633887 6 Li px - 100 -4.073574 6 Li py 130 -3.805509 7 Li pz + 127 31.094139 7 Li s 98 -19.516837 6 Li s + 69 -8.363766 5 Li s 53 -7.541332 4 H s + 128 5.416912 7 Li px 129 -4.867962 7 Li py + 43 4.737896 3 H s 99 4.510245 6 Li px + 100 -3.960697 6 Li py 123 3.661928 7 Li s - Vector 50 Occ=0.000000D+00 E= 1.223250D-01 - MO Center= -2.2D-04, -5.3D-04, -7.9D-04, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 1.194812D-01 + MO Center= -2.4D-04, -5.9D-04, -8.8D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.279227 2 H s 43 16.280685 3 H s - 53 16.282467 4 H s 150 16.275076 8 H s - 10 -11.686974 1 Li s 69 -11.701273 5 Li s - 98 -11.706365 6 Li s 127 -11.712586 7 Li s - 11 -3.406923 1 Li px 12 -3.406073 1 Li py + 33 16.133825 2 H s 43 16.135382 3 H s + 53 16.137273 4 H s 150 16.129431 8 H s + 10 -11.342047 1 Li s 69 -11.356630 5 Li s + 98 -11.361886 6 Li s 127 -11.368262 7 Li s + 11 -3.393861 1 Li px 12 -3.392988 1 Li py - Vector 51 Occ=0.000000D+00 E= 1.551882D-01 - MO Center= 2.2D-01, 2.5D-01, 3.7D-01, r^2= 1.9D+01 + Vector 51 Occ=0.000000D+00 E= 1.543725D-01 + MO Center= 2.1D-01, 2.2D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 3.036809 6 Li pz 130 -3.037048 7 Li pz - 105 -2.665519 6 Li pz 134 2.665100 7 Li pz - 71 -2.558967 5 Li py 129 2.559589 7 Li py - 97 -2.445263 6 Li pz 126 2.445161 7 Li pz - 70 2.402044 5 Li px 99 -2.402482 6 Li px + 101 3.054874 6 Li pz 130 -3.055084 7 Li pz + 105 -2.690734 6 Li pz 134 2.690339 7 Li pz + 97 -2.489733 6 Li pz 126 2.489632 7 Li pz + 71 -2.432276 5 Li py 129 2.432872 7 Li py + 70 2.360291 5 Li px 99 -2.360768 6 Li px - Vector 52 Occ=0.000000D+00 E= 1.551882D-01 - MO Center= -3.8D-01, -5.1D-02, 3.0D-02, r^2= 1.9D+01 + Vector 52 Occ=0.000000D+00 E= 1.543726D-01 + MO Center= -3.3D-01, -9.5D-02, 4.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.213393 1 Li px 128 -3.214712 7 Li px - 15 -2.820884 1 Li px 132 2.818814 7 Li px - 7 -2.587809 1 Li px 124 2.587294 7 Li px - 12 -2.189361 1 Li py 100 2.189523 6 Li py - 16 1.920556 1 Li py 104 -1.920199 6 Li py + 11 3.054199 1 Li px 128 -3.055381 7 Li px + 15 -2.690449 1 Li px 132 2.688507 7 Li px + 7 -2.489513 1 Li px 124 2.489008 7 Li px + 12 -2.386557 1 Li py 100 2.386761 6 Li py + 16 2.100971 1 Li py 104 -2.100509 6 Li py - Vector 53 Occ=0.000000D+00 E= 1.551882D-01 - MO Center= 1.6D-01, -1.9D-01, -4.0D-01, r^2= 1.9D+01 + Vector 53 Occ=0.000000D+00 E= 1.543726D-01 + MO Center= 1.1D-01, -1.3D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.166181 1 Li pz 72 -3.167034 5 Li pz - 17 -2.778283 1 Li pz 76 2.776988 5 Li pz - 9 -2.549348 1 Li pz 68 2.549019 5 Li pz - 12 -2.429595 1 Li py 100 2.430330 6 Li py - 70 -2.146266 5 Li px 99 2.146859 6 Li px + 13 3.224434 1 Li pz 72 -3.225259 5 Li pz + 17 -2.839216 1 Li pz 76 2.837884 5 Li pz + 9 -2.627822 1 Li pz 68 2.627468 5 Li pz + 12 -2.161059 1 Li py 100 2.161749 6 Li py + 70 -1.976809 5 Li px 99 1.977496 6 Li px - Vector 54 Occ=0.000000D+00 E= 1.635145D-01 - MO Center= 9.5D-02, 1.1D-01, 1.4D-01, r^2= 2.0D+01 + Vector 54 Occ=0.000000D+00 E= 1.624303D-01 + MO Center= 9.7D-02, 1.1D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.318443 1 Li s 73 -23.859625 5 Li s - 102 -15.544717 6 Li s 131 -10.914153 7 Li s - 10 -6.621233 1 Li s 15 5.226904 1 Li px - 16 5.091725 1 Li py 17 4.849514 1 Li pz - 150 -4.421639 8 H s 69 3.139220 5 Li s + 14 49.785005 1 Li s 73 -23.630023 5 Li s + 102 -15.361398 6 Li s 131 -10.793635 7 Li s + 10 -6.455562 1 Li s 15 5.173016 1 Li px + 16 5.039748 1 Li py 17 4.799044 1 Li pz + 150 -4.311950 8 H s 69 3.063707 5 Li s - Vector 55 Occ=0.000000D+00 E= 1.635176D-01 - MO Center= -1.6D-01, -2.7D-02, 1.7D-02, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 1.624334D-01 + MO Center= -1.6D-01, -2.7D-02, 1.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.117038 5 Li s 102 -37.858201 6 Li s - 131 -11.511546 7 Li s 14 6.252686 1 Li s - 69 -5.674365 5 Li s 98 4.982021 6 Li s - 76 4.931923 5 Li pz 105 4.506421 6 Li pz - 75 -4.416071 5 Li py 104 -3.988818 6 Li py + 73 42.655837 5 Li s 102 -37.452611 6 Li s + 131 -11.417884 7 Li s 14 6.214636 1 Li s + 69 -5.532408 5 Li s 76 4.880880 5 Li pz + 98 4.857305 6 Li s 105 4.459671 6 Li pz + 75 -4.369215 5 Li py 104 -3.946240 6 Li py - Vector 56 Occ=0.000000D+00 E= 1.635193D-01 - MO Center= 6.6D-02, -8.1D-02, -1.6D-01, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 1.624352D-01 + MO Center= 6.8D-02, -8.3D-02, -1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 48.445620 7 Li s 102 -30.384511 6 Li s - 73 -13.012287 5 Li s 127 -6.375855 7 Li s - 132 5.190151 7 Li px 14 -5.048796 1 Li s - 133 -4.959172 7 Li py 134 -4.454097 7 Li pz - 53 -4.256546 4 H s 98 3.998812 6 Li s + 131 47.928593 7 Li s 102 -30.081127 6 Li s + 73 -12.855223 5 Li s 127 -6.216845 7 Li s + 132 5.136060 7 Li px 14 -4.992216 1 Li s + 133 -4.908165 7 Li py 134 -4.407689 7 Li pz + 53 -4.150760 4 H s 98 3.901794 6 Li s - Vector 57 Occ=0.000000D+00 E= 1.938721D-01 - MO Center= -3.2D-01, -3.6D-01, -4.7D-01, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.913315D-01 + MO Center= -3.3D-01, -3.8D-01, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 47.590566 1 Li s 73 -22.375049 5 Li s - 10 17.436914 1 Li s 102 -14.750603 6 Li s - 131 -10.464977 7 Li s 6 -10.391752 1 Li s - 69 -8.198201 5 Li s 98 -5.404712 6 Li s - 7 -5.226948 1 Li px 8 -5.040403 1 Li py + 14 49.505893 1 Li s 73 -23.293330 5 Li s + 10 17.902685 1 Li s 102 -15.334039 6 Li s + 131 -10.878589 7 Li s 6 -10.629964 1 Li s + 69 -8.423648 5 Li s 98 -5.545413 6 Li s + 7 -5.332578 1 Li px 8 -5.146079 1 Li py - Vector 58 Occ=0.000000D+00 E= 1.938779D-01 - MO Center= 5.4D-01, 9.3D-02, -6.0D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.913380D-01 + MO Center= 5.6D-01, 9.7D-02, -6.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 40.855032 5 Li s 102 -35.697804 6 Li s - 69 14.961344 5 Li s 98 -13.072749 6 Li s - 131 -10.903593 7 Li s 65 -8.916114 5 Li s - 94 7.790531 6 Li s 14 5.746337 1 Li s - 68 -5.125403 5 Li pz 97 -4.734244 6 Li pz + 73 42.500599 5 Li s 102 -37.130270 6 Li s + 69 15.360854 5 Li s 98 -13.419907 6 Li s + 131 -11.368752 7 Li s 65 -9.120421 5 Li s + 94 7.967891 6 Li s 14 5.998394 1 Li s + 68 -5.216807 5 Li pz 97 -4.813906 6 Li pz - Vector 59 Occ=0.000000D+00 E= 1.938811D-01 - MO Center= -2.2D-01, 2.7D-01, 5.3D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.913415D-01 + MO Center= -2.3D-01, 2.8D-01, 5.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 45.760858 7 Li s 102 -28.806715 6 Li s - 127 16.753170 7 Li s 73 -12.303412 5 Li s - 98 -10.546149 6 Li s 123 -9.983691 7 Li s - 94 6.284744 6 Li s 124 -5.257078 7 Li px - 125 4.924334 7 Li py 14 -4.650700 1 Li s + 131 47.604120 7 Li s 102 -29.984976 6 Li s + 127 17.200205 7 Li s 73 -12.779167 5 Li s + 98 -10.834021 6 Li s 123 -10.212258 7 Li s + 94 6.432476 6 Li s 124 -5.358106 7 Li px + 125 5.026159 7 Li py 14 -4.839944 1 Li s - Vector 60 Occ=0.000000D+00 E= 2.534258D-01 - MO Center= -1.3D-06, -3.0D-06, -4.4D-06, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 2.524471D-01 + MO Center= -1.3D-06, -3.1D-06, -4.4D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.768283 2 H s 43 5.768273 3 H s - 53 5.768261 4 H s 150 5.768305 8 H s - 10 -4.065090 1 Li s 69 -4.064975 5 Li s - 98 -4.064918 6 Li s 127 -4.064847 7 Li s - 11 -0.594607 1 Li px 12 -0.594588 1 Li py + 33 5.661781 2 H s 43 5.661769 3 H s + 53 5.661756 4 H s 150 5.661807 8 H s + 10 -3.984148 1 Li s 69 -3.984033 5 Li s + 98 -3.983974 6 Li s 127 -3.983903 7 Li s + 11 -0.572505 1 Li px 12 -0.572486 1 Li py - Vector 61 Occ=0.000000D+00 E= 2.729241D-01 - MO Center= -2.7D-06, -6.4D-06, -9.4D-06, r^2= 1.1D+01 + Vector 61 Occ=0.000000D+00 E= 2.716387D-01 + MO Center= -2.1D-06, -5.1D-06, -7.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.301554 2 H s 43 8.301581 3 H s - 53 8.301615 4 H s 150 8.301478 8 H s - 10 -5.620893 1 Li s 69 -5.621630 5 Li s - 98 -5.621872 6 Li s 127 -5.622168 7 Li s - 32 -3.857757 2 H s 42 -3.857810 3 H s + 33 8.208138 2 H s 43 8.208162 3 H s + 53 8.208192 4 H s 150 8.208071 8 H s + 10 -5.540660 1 Li s 69 -5.541422 5 Li s + 98 -5.541673 6 Li s 127 -5.541979 7 Li s + 32 -3.860061 2 H s 42 -3.860116 3 H s - Vector 62 Occ=0.000000D+00 E= 2.890943D-01 - MO Center= -1.7D-07, 7.9D-07, 5.7D-07, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.888625D-01 + MO Center= -7.9D-07, 1.4D-06, 1.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.913623 1 Li dyz 87 -0.913640 5 Li dyz - 116 -0.913619 6 Li dyz 145 0.913631 7 Li dyz - 7 0.650563 1 Li px 66 -0.650534 5 Li px - 95 -0.650472 6 Li px 124 0.650392 7 Li px - 25 -0.593140 1 Li dxy 84 -0.593154 5 Li dxy + 25 0.865715 1 Li dxy 84 0.865716 5 Li dxy + 113 -0.865708 6 Li dxy 142 -0.865746 7 Li dxy + 28 -0.720341 1 Li dyz 87 0.720368 5 Li dyz + 116 0.720321 6 Li dyz 145 -0.720345 7 Li dyz + 9 0.614982 1 Li pz 68 0.614878 5 Li pz - Vector 63 Occ=0.000000D+00 E= 2.890943D-01 - MO Center= 5.2D-07, 8.7D-07, 2.3D-06, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.888625D-01 + MO Center= 1.7D-06, 5.0D-07, 4.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.869912 1 Li dxz 85 -0.869947 5 Li dxz - 114 0.869959 6 Li dxz 143 -0.869938 7 Li dxz - 25 -0.712515 1 Li dxy 84 -0.712499 5 Li dxy - 113 0.712515 6 Li dxy 142 0.712518 7 Li dxy - 8 0.619396 1 Li py 67 -0.619441 5 Li py + 26 0.915677 1 Li dxz 85 -0.915706 5 Li dxz + 114 0.915746 6 Li dxz 143 -0.915732 7 Li dxz + 8 0.650475 1 Li py 67 -0.650516 5 Li py + 96 0.650437 6 Li py 125 -0.650469 7 Li py + 28 -0.583755 1 Li dyz 87 0.583741 5 Li dyz - Vector 64 Occ=0.000000D+00 E= 2.975017D-01 - MO Center= 1.2D-01, -1.5D-01, -2.9D-01, r^2= 9.5D+00 + Vector 64 Occ=0.000000D+00 E= 2.973085D-01 + MO Center= 1.2D-01, -1.4D-01, -2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.154643 1 Li dzz 88 -1.154822 5 Li dzz - 9 0.931714 1 Li pz 68 -0.933655 5 Li pz - 27 -0.896525 1 Li dyy 115 0.896682 6 Li dyy - 83 0.780277 5 Li dxx 112 -0.780394 6 Li dxx - 8 -0.722794 1 Li py 96 0.724528 6 Li py + 29 1.153681 1 Li dzz 88 -1.154152 5 Li dzz + 68 -0.916583 5 Li pz 9 0.911166 1 Li pz + 27 -0.879805 1 Li dyy 115 0.880217 6 Li dyy + 83 0.774978 5 Li dxx 112 -0.775299 6 Li dxx + 96 0.697820 6 Li py 8 -0.693047 1 Li py - Vector 65 Occ=0.000000D+00 E= 2.975017D-01 - MO Center= -2.9D-01, -4.6D-02, 2.8D-02, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 2.973085D-01 + MO Center= -2.8D-01, -4.4D-02, 2.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.181991 1 Li dxx 141 -1.182276 7 Li dxx - 7 0.952577 1 Li px 124 -0.955663 7 Li px - 27 -0.799774 1 Li dyy 115 0.799818 6 Li dyy - 86 -0.657100 5 Li dyy 144 0.657065 7 Li dyy - 8 -0.645953 1 Li py 96 0.646402 6 Li py + 24 1.168565 1 Li dxx 141 -1.169302 7 Li dxx + 124 -0.928011 7 Li px 7 0.919530 1 Li px + 27 -0.803468 1 Li dyy 115 0.803572 6 Li dyy + 86 -0.669039 5 Li dyy 144 0.668943 7 Li dyy + 8 -0.636237 1 Li py 96 0.637418 6 Li py - Vector 66 Occ=0.000000D+00 E= 2.975017D-01 - MO Center= 1.7D-01, 1.9D-01, 2.6D-01, r^2= 9.5D+00 + Vector 66 Occ=0.000000D+00 E= 2.973086D-01 + MO Center= 1.7D-01, 1.8D-01, 2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.092591 6 Li dzz 146 -1.092640 7 Li dzz - 86 -0.954473 5 Li dyy 144 0.954599 7 Li dyy - 83 0.893480 5 Li dxx 112 -0.893573 6 Li dxx - 97 -0.880591 6 Li pz 126 0.881125 7 Li pz - 67 0.769669 5 Li py 125 -0.771058 7 Li py + 117 1.098262 6 Li dzz 146 -1.098392 7 Li dzz + 86 -0.936075 5 Li dyy 144 0.936411 7 Li dyy + 83 0.879512 5 Li dxx 112 -0.879773 6 Li dxx + 97 -0.864341 6 Li pz 126 0.865830 7 Li pz + 125 -0.741745 7 Li py 67 0.737848 5 Li py - Vector 67 Occ=0.000000D+00 E= 3.005776D-01 - MO Center= -3.1D-01, -3.5D-01, -4.5D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 2.983280D-01 + MO Center= -2.9D-01, -3.3D-01, -4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 50.098546 1 Li s 73 -23.449628 5 Li s - 102 -15.546679 6 Li s 6 -14.544578 1 Li s - 131 -11.102213 7 Li s 7 -6.816426 1 Li px - 65 6.807753 5 Li s 8 -6.715688 1 Li py - 9 -6.536325 1 Li pz 15 4.672269 1 Li px + 14 49.759669 1 Li s 73 -23.297656 5 Li s + 102 -15.436421 6 Li s 6 -14.397120 1 Li s + 131 -11.025567 7 Li s 7 -6.741572 1 Li px + 65 6.740656 5 Li s 8 -6.644604 1 Li py + 9 -6.472051 1 Li pz 15 4.637917 1 Li px - Vector 68 Occ=0.000000D+00 E= 3.005862D-01 - MO Center= 5.2D-01, 9.2D-02, -5.9D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.983365D-01 + MO Center= 4.9D-01, 8.6D-02, -5.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 43.042068 5 Li s 102 -37.510922 6 Li s - 65 -12.491460 5 Li s 131 -11.491103 7 Li s - 94 10.886078 6 Li s 68 -6.207142 5 Li pz - 14 5.959968 1 Li s 67 5.809862 5 Li py - 97 -5.551834 6 Li pz 66 5.218881 5 Li px + 73 42.752068 5 Li s 102 -37.253573 6 Li s + 65 -12.365008 5 Li s 131 -11.426739 7 Li s + 94 10.774542 6 Li s 68 -6.128046 5 Li pz + 14 5.928256 1 Li s 67 5.747213 5 Li py + 97 -5.477236 6 Li pz 66 5.180350 5 Li px - Vector 69 Occ=0.000000D+00 E= 3.005908D-01 - MO Center= -2.1D-01, 2.6D-01, 5.1D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.983412D-01 + MO Center= -2.0D-01, 2.4D-01, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 48.124760 7 Li s 102 -30.362249 6 Li s - 123 -13.963640 7 Li s 73 -12.945549 5 Li s - 94 8.809565 6 Li s 124 -6.677862 7 Li px - 125 6.492687 7 Li py 126 6.096794 7 Li pz - 14 -4.816975 1 Li s 132 4.705205 7 Li px + 131 47.798669 7 Li s 102 -30.167033 6 Li s + 123 -13.821663 7 Li s 73 -12.848340 5 Li s + 94 8.723035 6 Li s 124 -6.599560 7 Li px + 125 6.422676 7 Li py 126 6.042733 7 Li pz + 14 -4.783309 1 Li s 132 4.671212 7 Li px - Vector 70 Occ=0.000000D+00 E= 3.489974D-01 + Vector 70 Occ=0.000000D+00 E= 3.479555D-01 MO Center= 2.7D-01, 3.0D-01, 4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.682341 6 Li pz 126 -5.683004 7 Li pz - 67 -4.844719 5 Li py 125 4.846213 7 Li py - 66 4.507928 5 Li px 95 -4.508928 6 Li px - 113 -3.047073 6 Li dxy 142 3.046623 7 Li dxy - 101 -2.753076 6 Li pz 130 2.752938 7 Li pz + 97 5.694442 6 Li pz 126 -5.695100 7 Li pz + 67 -4.849665 5 Li py 125 4.851152 7 Li py + 66 4.516461 5 Li px 95 -4.517460 6 Li px + 113 -3.052755 6 Li dxy 142 3.052311 7 Li dxy + 101 -2.761505 6 Li pz 130 2.761376 7 Li pz - Vector 71 Occ=0.000000D+00 E= 3.489979D-01 - MO Center= -4.8D-01, -5.5D-02, 3.3D-02, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 3.479559D-01 + MO Center= -4.7D-01, -5.6D-02, 3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 6.067280 1 Li px 124 -6.070282 7 Li px - 8 -4.034550 1 Li py 96 4.035065 6 Li py - 67 3.511003 5 Li py 125 -3.510374 7 Li py - 28 -3.253985 1 Li dyz 145 3.251802 7 Li dyz - 11 -2.940014 1 Li px 128 2.939464 7 Li px + 7 6.073923 1 Li px 124 -6.076907 7 Li px + 8 -4.053548 1 Li py 96 4.054064 6 Li py + 67 3.516327 5 Li py 125 -3.515696 7 Li py + 28 -3.256669 1 Li dyz 145 3.254514 7 Li dyz + 11 -2.945954 1 Li px 128 2.945450 7 Li px - Vector 72 Occ=0.000000D+00 E= 3.489981D-01 - MO Center= 2.1D-01, -2.5D-01, -4.8D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 3.479562D-01 + MO Center= 2.0D-01, -2.5D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.906720 1 Li pz 68 -5.908544 5 Li pz - 8 -4.634809 1 Li py 96 4.636788 6 Li py - 66 -4.078357 5 Li px 95 4.079563 6 Li px - 25 -3.166570 1 Li dxy 84 3.165237 5 Li dxy - 13 -2.861621 1 Li pz 72 2.861316 5 Li pz + 9 5.923038 1 Li pz 68 -5.924855 5 Li pz + 8 -4.632476 1 Li py 96 4.634447 6 Li py + 66 -4.079670 5 Li px 95 4.080880 6 Li px + 25 -3.174466 1 Li dxy 84 3.173147 5 Li dxy + 13 -2.872194 1 Li pz 72 2.871916 5 Li pz - Vector 73 Occ=0.000000D+00 E= 3.595324D-01 - MO Center= -1.8D-01, -2.0D-01, -2.7D-01, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.587142D-01 + MO Center= -1.9D-01, -2.1D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.583475 1 Li s 10 -10.078711 1 Li s - 73 -7.307260 5 Li s 6 -6.347422 1 Li s - 102 -4.830386 6 Li s 69 4.725522 5 Li s - 149 4.236752 8 H s 7 -3.549690 1 Li px - 131 -3.445807 7 Li s 8 -3.329047 1 Li py + 14 15.734976 1 Li s 10 -10.007830 1 Li s + 73 -7.375425 5 Li s 6 -6.353799 1 Li s + 102 -4.879766 6 Li s 69 4.690461 5 Li s + 149 4.201446 8 H s 7 -3.559480 1 Li px + 131 -3.479763 7 Li s 8 -3.339509 1 Li py - Vector 74 Occ=0.000000D+00 E= 3.595408D-01 - MO Center= 3.1D-01, 5.3D-02, -3.4D-02, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 3.587228D-01 + MO Center= 3.1D-01, 5.4D-02, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 13.383591 5 Li s 102 -11.672864 6 Li s - 69 -8.656290 5 Li s 98 7.549488 6 Li s - 65 -5.451392 5 Li s 94 4.754464 6 Li s - 68 -3.803147 5 Li pz 32 3.636165 2 H s - 97 -3.628245 6 Li pz 131 -3.577142 7 Li s + 73 13.513139 5 Li s 102 -11.788471 6 Li s + 69 -8.595204 5 Li s 98 7.497881 6 Li s + 65 -5.456677 5 Li s 94 4.760132 6 Li s + 68 -3.807646 5 Li pz 97 -3.630974 6 Li pz + 32 3.605750 2 H s 131 -3.605366 7 Li s - Vector 75 Occ=0.000000D+00 E= 3.595455D-01 - MO Center= -1.2D-01, 1.5D-01, 3.0D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.587275D-01 + MO Center= -1.3D-01, 1.5D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 14.971417 7 Li s 127 -9.683195 7 Li s - 102 -9.443016 6 Li s 98 6.107266 6 Li s - 123 -6.098056 7 Li s 52 4.065890 4 H s - 73 -4.024718 5 Li s 94 3.846053 6 Li s - 124 -3.689033 7 Li px 125 3.296283 7 Li py + 131 15.117626 7 Li s 127 -9.615781 7 Li s + 102 -9.529838 6 Li s 123 -6.104514 7 Li s + 98 6.061316 6 Li s 73 -4.068644 5 Li s + 52 4.032248 4 H s 94 3.847948 6 Li s + 124 -3.697413 7 Li px 125 3.305729 7 Li py - Vector 76 Occ=0.000000D+00 E= 3.725116D-01 - MO Center= -7.9D-06, -1.8D-05, -2.5D-05, r^2= 9.2D+00 + Vector 76 Occ=0.000000D+00 E= 3.720419D-01 + MO Center= -5.7D-06, -1.8D-05, -2.5D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.114979 1 Li dzz 88 1.114914 5 Li dzz - 117 1.114742 6 Li dzz 146 1.114696 7 Li dzz - 27 -1.009651 1 Li dyy 86 -1.009558 5 Li dyy - 115 -1.009606 6 Li dyy 144 -1.009401 7 Li dyy - 9 0.519773 1 Li pz 68 0.520140 5 Li pz + 27 1.216933 1 Li dyy 86 1.216788 5 Li dyy + 115 1.216954 6 Li dyy 144 1.216744 7 Li dyy + 29 -0.775415 1 Li dzz 88 -0.775326 5 Li dzz + 117 -0.775291 6 Li dzz 146 -0.775185 7 Li dzz + 8 0.569463 1 Li py 67 -0.568860 5 Li py - Vector 77 Occ=0.000000D+00 E= 3.725117D-01 - MO Center= -6.2D-06, -1.9D-05, -3.0D-05, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.720419D-01 + MO Center= -8.4D-06, -1.9D-05, -3.0D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.226563 1 Li dxx 83 1.226482 5 Li dxx - 112 1.226482 6 Li dxx 141 1.226534 7 Li dxx - 27 -0.704415 1 Li dyy 86 -0.704270 5 Li dyy - 115 -0.704553 6 Li dyy 144 -0.704488 7 Li dyy - 7 0.571333 1 Li px 66 -0.571350 5 Li px + 24 1.150237 1 Li dxx 83 1.150196 5 Li dxx + 112 1.150069 6 Li dxx 141 1.150192 7 Li dxx + 29 -0.957582 1 Li dzz 88 -0.957620 5 Li dzz + 117 -0.957303 6 Li dzz 146 -0.957417 7 Li dzz + 7 0.537974 1 Li px 66 -0.537927 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.952470D-01 + Vector 78 Occ=0.000000D+00 E= 3.946777D-01 MO Center= 2.7D-01, -3.3D-01, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.573757 7 Li s 102 -12.898227 6 Li s - 127 10.481150 7 Li s 52 10.253821 4 H s - 98 -6.571355 6 Li s 42 -6.428609 3 H s - 73 -5.531211 5 Li s 53 -3.835694 4 H s - 97 2.907636 6 Li pz 7 -2.871390 1 Li px + 131 20.774695 7 Li s 102 -13.020176 6 Li s + 127 10.399814 7 Li s 52 10.269328 4 H s + 98 -6.518341 6 Li s 42 -6.436338 3 H s + 73 -5.588697 5 Li s 53 -3.838080 4 H s + 97 2.906392 6 Li pz 7 -2.882598 1 Li px - Vector 79 Occ=0.000000D+00 E= 3.952512D-01 + Vector 79 Occ=0.000000D+00 E= 3.946818D-01 MO Center= -6.6D-01, -1.1D-01, 7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 18.318206 5 Li s 102 -16.077984 6 Li s - 69 9.333701 5 Li s 32 9.129314 2 H s - 98 -8.192330 6 Li s 42 -8.013064 3 H s - 131 -4.879795 7 Li s 33 -3.415464 2 H s - 43 2.997633 3 H s 14 2.639565 1 Li s + 73 18.496008 5 Li s 102 -16.236081 6 Li s + 69 9.260774 5 Li s 32 9.142626 2 H s + 98 -8.129338 6 Li s 42 -8.025753 3 H s + 131 -4.922419 7 Li s 33 -3.417402 2 H s + 43 2.999712 3 H s 14 2.662484 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.952589D-01 + Vector 80 Occ=0.000000D+00 E= 3.946895D-01 MO Center= 3.9D-01, 4.4D-01, 5.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.379121 1 Li s 10 10.896923 1 Li s - 149 10.654361 8 H s 73 -10.123119 5 Li s - 102 -6.615323 6 Li s 69 -5.159773 5 Li s - 32 -5.045160 2 H s 131 -4.640696 7 Li s - 150 -3.986533 8 H s 98 -3.370948 6 Li s + 14 21.586761 1 Li s 10 10.811965 1 Li s + 149 10.670066 8 H s 73 -10.219399 5 Li s + 102 -6.681268 6 Li s 69 -5.118521 5 Li s + 32 -5.051586 2 H s 131 -4.686111 7 Li s + 150 -3.988861 8 H s 98 -3.345525 6 Li s - Vector 81 Occ=0.000000D+00 E= 4.361860D-01 - MO Center= 3.7D-07, 1.3D-06, 2.0D-06, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.349578D-01 + MO Center= 5.2D-07, 1.8D-06, 2.6D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.197347 1 Li s 65 3.197361 5 Li s - 94 3.197367 6 Li s 123 3.197374 7 Li s - 24 -1.550542 1 Li dxx 27 -1.550551 1 Li dyy - 29 -1.550556 1 Li dzz 83 -1.550537 5 Li dxx - 86 -1.550530 5 Li dyy 88 -1.550563 5 Li dzz + 6 3.212253 1 Li s 65 3.212268 5 Li s + 94 3.212274 6 Li s 123 3.212282 7 Li s + 24 -1.556285 1 Li dxx 27 -1.556294 1 Li dyy + 29 -1.556301 1 Li dzz 83 -1.556282 5 Li dxx + 86 -1.556274 5 Li dyy 88 -1.556308 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.601284D-01 - MO Center= -2.2D-06, 3.0D-06, 1.5D-05, r^2= 9.4D+00 + Vector 82 Occ=0.000000D+00 E= 4.598018D-01 + MO Center= -1.8D-06, 9.1D-07, 1.6D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.443108 1 Li px 66 -1.443148 5 Li px - 95 -1.443173 6 Li px 124 1.443219 7 Li px - 24 1.203465 1 Li dxx 83 1.203452 5 Li dxx - 112 1.203450 6 Li dxx 141 1.203400 7 Li dxx - 8 -0.993256 1 Li py 67 0.993261 5 Li py + 7 1.393568 1 Li px 66 -1.393607 5 Li px + 95 -1.393627 6 Li px 124 1.393673 7 Li px + 24 1.162743 1 Li dxx 83 1.162722 5 Li dxx + 112 1.162733 6 Li dxx 141 1.162681 7 Li dxx + 8 -1.117950 1 Li py 67 1.117955 5 Li py - Vector 83 Occ=0.000000D+00 E= 4.601284D-01 - MO Center= 4.3D-06, 1.9D-06, -7.5D-06, r^2= 9.4D+00 + Vector 83 Occ=0.000000D+00 E= 4.598018D-01 + MO Center= 4.0D-06, 4.0D-06, -8.3D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.406647 1 Li pz 68 1.406713 5 Li pz - 97 -1.406661 6 Li pz 126 -1.406679 7 Li pz - 29 1.173002 1 Li dzz 88 1.172949 5 Li dzz - 117 1.173064 6 Li dzz 146 1.173047 7 Li dzz - 8 -1.092930 1 Li py 67 1.092929 5 Li py + 9 1.450035 1 Li pz 68 1.450101 5 Li pz + 97 -1.450052 6 Li pz 126 -1.450070 7 Li pz + 29 1.209795 1 Li dzz 88 1.209744 5 Li dzz + 117 1.209862 6 Li dzz 146 1.209851 7 Li dzz + 8 -0.963731 1 Li py 67 0.963730 5 Li py - Vector 84 Occ=0.000000D+00 E= 4.818972D-01 - MO Center= -4.0D-03, -4.6D-03, -6.0D-03, r^2= 7.9D+00 + Vector 84 Occ=0.000000D+00 E= 4.815832D-01 + MO Center= -6.6D-03, -7.5D-03, -9.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.868030 1 Li s 14 -2.483683 1 Li s - 65 -1.825587 5 Li s 124 1.509430 7 Li px - 95 1.416114 6 Li px 66 1.387430 5 Li px - 96 1.353817 6 Li py 7 1.294090 1 Li px - 125 1.260435 7 Li py 67 1.215634 5 Li py + 6 3.846042 1 Li s 14 -2.444091 1 Li s + 65 -1.816651 5 Li s 124 1.500083 7 Li px + 95 1.413709 6 Li px 66 1.387027 5 Li px + 96 1.344493 6 Li py 7 1.300631 1 Li px + 125 1.258054 7 Li py 67 1.216487 5 Li py - Vector 85 Occ=0.000000D+00 E= 4.819006D-01 - MO Center= 6.8D-03, 1.1D-03, -7.7D-04, r^2= 7.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.815866D-01 + MO Center= 1.1D-02, 1.8D-03, -1.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 3.316221 5 Li s 94 -2.906278 6 Li s - 73 -2.126534 5 Li s 102 1.863558 6 Li s - 9 1.821581 1 Li pz 126 1.802763 7 Li pz - 97 1.710352 6 Li pz 68 1.691632 5 Li pz - 25 -1.309064 1 Li dxy 142 -1.262866 7 Li dxy + 65 3.297388 5 Li s 94 -2.888966 6 Li s + 73 -2.092593 5 Li s 102 1.833302 6 Li s + 9 1.815743 1 Li pz 126 1.798267 7 Li pz + 97 1.712824 6 Li pz 68 1.695451 5 Li pz + 25 -1.309086 1 Li dxy 142 -1.262521 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 4.819024D-01 - MO Center= -2.8D-03, 3.4D-03, 6.6D-03, r^2= 7.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.815884D-01 + MO Center= -4.6D-03, 5.5D-03, 1.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.720638 7 Li s 131 -2.384047 7 Li s - 94 -2.335235 6 Li s 7 1.640949 1 Li px - 66 1.577645 5 Li px 95 1.516750 6 Li px - 102 1.496260 6 Li s 124 1.453497 7 Li px - 67 -1.368305 5 Li py 8 -1.305090 1 Li py + 123 3.699108 7 Li s 131 -2.345709 7 Li s + 94 -2.323896 6 Li s 7 1.632357 1 Li px + 66 1.573816 5 Li px 95 1.517248 6 Li px + 102 1.473576 6 Li s 124 1.458759 7 Li px + 67 -1.359670 5 Li py 8 -1.301221 1 Li py - Vector 87 Occ=0.000000D+00 E= 5.187600D-01 + Vector 87 Occ=0.000000D+00 E= 5.177513D-01 MO Center= -1.7D-01, 2.0D-01, 3.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.986312 7 Li s 98 -6.206779 6 Li s - 52 -5.433013 4 H s 42 3.376731 3 H s - 126 3.320961 7 Li pz 125 3.253500 7 Li py - 124 -3.223972 7 Li px 53 3.035568 4 H s - 146 -3.024153 7 Li dzz 144 -2.833407 7 Li dyy + 127 9.986302 7 Li s 98 -6.227010 6 Li s + 52 -5.436003 4 H s 42 3.389608 3 H s + 126 3.327015 7 Li pz 125 3.252864 7 Li py + 124 -3.220955 7 Li px 146 -3.035505 7 Li dzz + 53 2.993155 4 H s 144 -2.840448 7 Li dyy + + Vector 88 Occ=0.000000D+00 E= 5.177518D-01 + MO Center= 4.0D-01, 6.2D-02, -3.9D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.825843 5 Li s 98 -7.826090 6 Li s + 32 -4.804653 2 H s 42 4.260402 3 H s + 66 2.988723 5 Li px 67 2.875802 5 Li py + 68 -2.797721 5 Li pz 83 -2.809571 5 Li dxx + 95 -2.689294 6 Li px 33 2.645653 2 H s + + Vector 89 Occ=0.000000D+00 E= 5.177528D-01 + MO Center= -2.3D-01, -2.6D-01, -3.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.338821 1 Li s 149 -5.629039 8 H s + 69 -5.013225 5 Li s 9 -3.415120 1 Li pz + 8 -3.376811 1 Li py 7 -3.355804 1 Li px + 98 -3.167844 6 Li s 150 3.099785 8 H s + 29 -3.064803 1 Li dzz 27 -2.964140 1 Li dyy + + Vector 90 Occ=0.000000D+00 E= 5.719059D-01 + MO Center= 2.6D-01, 2.9D-01, 3.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.677548 1 Li s 73 -10.558508 5 Li s + 102 -6.957503 6 Li s 131 -5.161552 7 Li s + 149 -3.676744 8 H s 150 -3.522062 8 H s + 68 2.353777 5 Li pz 88 2.202870 5 Li dzz + 15 2.170726 1 Li px 96 2.169120 6 Li py + + Vector 91 Occ=0.000000D+00 E= 5.719068D-01 + MO Center= -4.3D-01, -8.3D-02, 5.3D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 19.546946 5 Li s 102 -16.814226 6 Li s + 131 -5.437607 7 Li s 32 -3.167009 2 H s + 33 -3.034174 2 H s 42 2.724603 3 H s + 14 2.704881 1 Li s 43 2.609391 3 H s + 95 -2.423159 6 Li px 66 2.345103 5 Li px + + Vector 92 Occ=0.000000D+00 E= 5.719073D-01 + MO Center= 1.7D-01, -2.1D-01, -4.3D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 21.687594 7 Li s 102 -13.971604 6 Li s + 73 -5.707661 5 Li s 52 -3.512808 4 H s + 53 -3.364913 4 H s 97 -2.447577 6 Li pz + 42 2.262635 3 H s 117 2.262961 6 Li dzz + 126 2.227133 7 Li pz 43 2.168281 3 H s + + Vector 93 Occ=0.000000D+00 E= 5.804475D-01 + MO Center= 1.9D-01, 2.1D-01, 2.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 3.499782 6 Li pz 126 -3.499857 7 Li pz + 67 -3.023710 5 Li py 125 3.023861 7 Li py + 66 2.828414 5 Li px 95 -2.828540 6 Li px + 113 -2.670636 6 Li dxy 142 2.670596 7 Li dxy + 85 2.307271 5 Li dxz 143 -2.307208 7 Li dxz + + Vector 94 Occ=0.000000D+00 E= 5.804479D-01 + MO Center= -3.2D-01, -4.5D-02, 2.8D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.764150 1 Li px 124 -3.764480 7 Li px + 28 -2.872284 1 Li dyz 145 2.872170 7 Li dyz + 8 -2.531533 1 Li py 96 2.531639 6 Li py + 67 2.129096 5 Li py 125 -2.129109 7 Li py + 26 1.931547 1 Li dxz 114 -1.931503 6 Li dxz + + Vector 95 Occ=0.000000D+00 E= 5.804481D-01 + MO Center= 1.3D-01, -1.6D-01, -3.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.673771 1 Li pz 68 -3.673957 5 Li pz + 8 -2.862574 1 Li py 96 2.862827 6 Li py + 25 -2.803114 1 Li dxy 84 2.803055 5 Li dxy + 66 -2.499957 5 Li px 95 2.500056 6 Li px + 26 2.184344 1 Li dxz 114 -2.184236 6 Li dxz + + Vector 96 Occ=0.000000D+00 E= 5.868018D-01 + MO Center= -2.8D-05, -6.8D-05, -1.0D-04, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.686536 2 H s 43 8.686677 3 H s + 53 8.686847 4 H s 150 8.686129 8 H s + 10 -5.816818 1 Li s 69 -5.817061 5 Li s + 98 -5.817142 6 Li s 127 -5.817241 7 Li s + 32 -4.370991 2 H s 42 -4.370793 3 H s + + Vector 97 Occ=0.000000D+00 E= 6.649098D-01 + MO Center= -4.0D-01, -4.5D-01, -5.8D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.192283 1 Li s 73 -15.449351 5 Li s + 6 -12.711777 1 Li s 102 -10.312183 6 Li s + 131 -7.430731 7 Li s 7 -7.091839 1 Li px + 8 -6.939244 1 Li py 9 -6.667711 1 Li pz + 65 5.916653 5 Li s 66 -4.028282 5 Li px + + Vector 98 Occ=0.000000D+00 E= 6.649205D-01 + MO Center= 6.7D-01, 1.2D-01, -7.8D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 28.546219 5 Li s 102 -24.791326 6 Li s + 65 -10.930692 5 Li s 94 9.492811 6 Li s + 131 -7.631259 7 Li s 68 -6.639646 5 Li pz + 67 6.032450 5 Li py 97 -5.992037 6 Li pz + 96 5.383673 6 Li py 66 5.125718 5 Li px + + Vector 99 Occ=0.000000D+00 E= 6.649265D-01 + MO Center= -2.7D-01, 3.3D-01, 6.6D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 31.841545 7 Li s 102 -20.153891 6 Li s + 123 -12.191354 7 Li s 73 -8.566964 5 Li s + 94 7.716244 6 Li s 124 -7.012023 7 Li px + 125 6.724842 7 Li py 126 6.113009 7 Li pz + 95 -4.995260 6 Li px 96 4.707422 6 Li py + + Vector 100 Occ=0.000000D+00 E= 9.479328D-01 + MO Center= -1.5D-02, -1.8D-02, -2.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.180681 6 Li pz 126 -1.180646 7 Li pz + 67 -1.061518 5 Li py 125 1.061453 7 Li py + 66 0.943265 5 Li px 95 -0.943219 6 Li px + 117 -0.802514 6 Li dzz 146 0.802495 7 Li dzz + 86 0.721516 5 Li dyy 144 -0.721494 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 9.479328D-01 + MO Center= 2.5D-02, 6.5D-03, -3.8D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.268804 1 Li px 124 -1.268676 7 Li px + 8 -0.920786 1 Li py 96 0.920743 6 Li py + 24 0.862396 1 Li dxx 141 -0.862363 7 Li dxx + 67 0.676475 5 Li py 125 -0.676491 7 Li py + 27 -0.625880 1 Li dyy 115 0.625844 6 Li dyy + + Vector 102 Occ=0.000000D+00 E= 9.479328D-01 + MO Center= -1.0D-02, 1.1D-02, 2.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.269826 1 Li pz 68 -1.269750 5 Li pz + 8 -0.918348 1 Li py 96 0.918250 6 Li py + 29 0.863104 1 Li dzz 66 -0.865982 5 Li px + 88 -0.863092 5 Li dzz 95 0.865927 6 Li px + 27 -0.624209 1 Li dyy 115 0.624150 6 Li dyy + + Vector 103 Occ=0.000000D+00 E= 9.556127D-01 + MO Center= 2.0D-07, 5.1D-07, 8.8D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.625854 1 Li s 65 3.625748 5 Li s + 94 3.625710 6 Li s 123 3.625662 7 Li s + 24 -1.505320 1 Li dxx 27 -1.505300 1 Li dyy + 29 -1.505316 1 Li dzz 83 -1.505327 5 Li dxx + 86 -1.505323 5 Li dyy 88 -1.505310 5 Li dzz + + Vector 104 Occ=0.000000D+00 E= 9.814860D-01 + MO Center= 8.2D-02, -1.0D-01, -2.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 6.941893 7 Li s 127 6.279038 7 Li s + 52 5.182544 4 H s 102 -4.339541 6 Li s + 98 -3.925300 6 Li s 42 -3.239804 3 H s + 123 2.061964 7 Li s 73 -1.866244 5 Li s + 69 -1.688120 5 Li s 53 -1.581275 4 H s + + Vector 105 Occ=0.000000D+00 E= 9.814871D-01 + MO Center= -2.0D-01, -3.3D-02, 2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.171027 5 Li s 69 5.581802 5 Li s + 102 -5.428910 6 Li s 98 -4.910581 6 Li s + 32 4.607020 2 H s 42 -4.053059 3 H s + 65 1.833029 5 Li s 131 -1.639574 7 Li s + 94 -1.612654 6 Li s 127 -1.483067 7 Li s + + Vector 106 Occ=0.000000D+00 E= 9.814891D-01 + MO Center= 1.2D-01, 1.3D-01, 1.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.207057 1 Li s 10 6.519008 1 Li s + 149 5.380533 8 H s 73 -3.423774 5 Li s + 69 -3.096933 5 Li s 32 -2.556156 2 H s + 102 -2.231866 6 Li s 6 2.140953 1 Li s + 98 -2.018550 6 Li s 42 -1.666073 3 H s + + Vector 107 Occ=0.000000D+00 E= 9.995281D-01 + MO Center= 6.5D-08, 2.0D-07, 2.9D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.595792 1 Li dzz 88 0.595806 5 Li dzz + 117 0.595806 6 Li dzz 146 0.595811 7 Li dzz + 19 0.579114 1 Li dxy 78 0.579111 5 Li dxy + 107 -0.579116 6 Li dxy 136 -0.579115 7 Li dxy + 27 -0.496416 1 Li dyy 86 -0.496419 5 Li dyy + + Vector 108 Occ=0.000000D+00 E= 9.995281D-01 + MO Center= 3.9D-08, 2.2D-07, 3.6D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.630587 1 Li dxx 83 0.630597 5 Li dxx + 112 0.630601 6 Li dxx 141 0.630608 7 Li dxx + 22 0.612935 1 Li dyz 81 -0.612934 5 Li dyz + 110 -0.612933 6 Li dyz 139 0.612931 7 Li dyz + 28 -0.471132 1 Li dyz 87 0.471125 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 1.093440D+00 + MO Center= 1.8D-07, 3.1D-07, 4.3D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.568377 1 Li dxx 83 0.568380 5 Li dxx + 112 0.568381 6 Li dxx 141 0.568387 7 Li dxx + 7 0.514568 1 Li px 66 -0.514578 5 Li px + 95 -0.514582 6 Li px 124 0.514609 7 Li px + 22 -0.443235 1 Li dyz 81 0.443238 5 Li dyz + + Vector 110 Occ=0.000000D+00 E= 1.093440D+00 + MO Center= 9.1D-08, 3.0D-07, 4.4D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.562243 1 Li dzz 88 0.562251 5 Li dzz + 117 0.562241 6 Li dzz 146 0.562243 7 Li dzz + 9 0.509034 1 Li pz 68 0.509063 5 Li pz + 97 -0.509004 6 Li pz 126 -0.509013 7 Li pz + 19 -0.438445 1 Li dxy 78 -0.438446 5 Li dxy + + Vector 111 Occ=0.000000D+00 E= 1.110669D+00 + MO Center= -1.7D-02, 2.1D-02, 4.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.506502 7 Li s 102 -2.852255 6 Li s + 53 -1.805768 4 H s 73 -1.195042 5 Li s + 52 1.168388 4 H s 43 1.142942 3 H s + 42 -0.739507 3 H s 22 -0.660923 1 Li dyz + 123 0.662831 7 Li s 145 0.657601 7 Li dyz + + Vector 112 Occ=0.000000D+00 E= 1.110669D+00 + MO Center= 4.2D-02, 7.3D-03, -4.6D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 4.024003 5 Li s 102 -3.513493 6 Li s + 33 -1.612414 2 H s 43 1.407846 3 H s + 131 -1.096915 7 Li s 32 1.043296 2 H s + 42 -0.910943 3 H s 84 0.733976 5 Li dxy + 113 0.727011 6 Li dxy 19 -0.715771 1 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.110669D+00 + MO Center= -2.5D-02, -2.8D-02, -3.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.691527 1 Li s 73 -2.223254 5 Li s + 150 -1.879843 8 H s 102 -1.443279 6 Li s + 149 1.216380 8 H s 131 -1.024995 7 Li s + 33 0.890814 2 H s 6 0.690097 1 Li s + 139 -0.619049 7 Li dyz 28 0.603987 1 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.243091D+00 + MO Center= 3.4D-02, 3.8D-02, 4.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.410087 1 Li s 73 -3.407313 5 Li s + 102 -2.341879 6 Li s 149 2.265734 8 H s + 10 -2.243725 1 Li s 131 -1.660892 7 Li s + 6 -1.204680 1 Li s 32 -1.041816 2 H s + 69 1.031664 5 Li s 150 -0.962034 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.243091D+00 + MO Center= -5.7D-02, -9.6D-03, 6.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.369638 5 Li s 102 -5.563129 6 Li s + 32 1.947348 2 H s 69 -1.928365 5 Li s + 42 -1.700761 3 H s 98 1.684155 6 Li s + 131 -1.615232 7 Li s 65 -1.035469 5 Li s + 94 0.904362 6 Li s 84 -0.865912 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.243091D+00 + MO Center= 2.3D-02, -2.9D-02, -5.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.122328 7 Li s 102 -4.433584 6 Li s + 52 2.177288 4 H s 127 -2.156000 7 Li s + 73 -1.975542 5 Li s 42 -1.355333 3 H s + 98 1.342082 6 Li s 123 -1.157793 7 Li s + 53 -0.924514 4 H s 145 -0.910587 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.335691D+00 + MO Center= -8.6D-07, -2.4D-06, -3.6D-06, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.362677 2 H s 43 3.362673 3 H s + 53 3.362669 4 H s 150 3.362684 8 H s + 32 -2.794008 2 H s 42 -2.794000 3 H s + 52 -2.793990 4 H s 149 -2.794030 8 H s + 6 2.740689 1 Li s 65 2.740691 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.353197D+00 + MO Center= 1.1D-01, 1.2D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.610383 6 Li pz 126 -1.610388 7 Li pz + 67 -1.401641 5 Li py 125 1.401650 7 Li py + 66 1.329475 5 Li px 95 -1.329482 6 Li px + 113 -1.040902 6 Li dxy 142 1.040905 7 Li dxy + 85 0.905985 5 Li dxz 143 -0.905993 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.353197D+00 + MO Center= -1.8D-01, -4.9D-02, 2.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.712688 1 Li px 124 -1.712706 7 Li px + 8 -1.269320 1 Li py 96 1.269329 6 Li py + 28 -1.107036 1 Li dyz 145 1.107055 7 Li dyz + 67 0.928165 5 Li py 125 -0.928164 7 Li py + 22 0.861360 1 Li dyz 139 -0.861366 7 Li dyz + + Vector 120 Occ=0.000000D+00 E= 1.353198D+00 + MO Center= 6.4D-02, -7.5D-02, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.739172 1 Li pz 68 -1.739181 5 Li pz + 8 -1.239526 1 Li py 96 1.239543 6 Li py + 25 -1.124163 1 Li dxy 84 1.124176 5 Li dxy + 66 -1.106366 5 Li px 95 1.106371 6 Li px + 19 0.874668 1 Li dxy 78 -0.874673 5 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.384360D+00 + MO Center= -1.2D-06, -1.8D-05, -3.8D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.529016 2 H pz 49 -0.529159 3 H pz + 59 -0.529175 4 H pz 156 0.528976 8 H pz + 23 0.518079 1 Li dzz 82 0.518327 5 Li dzz + 111 0.517902 6 Li dzz 140 0.518003 7 Li dzz + 38 0.440724 2 H py 48 -0.440672 3 H py + + Vector 122 Occ=0.000000D+00 E= 1.384360D+00 + MO Center= -1.1D-05, -1.1D-05, -6.6D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.559926 2 H px 47 -0.559932 3 H px + 57 0.559909 4 H px 154 0.559859 8 H px + 18 0.548134 1 Li dxx 77 0.548209 5 Li dxx + 106 0.548247 6 Li dxx 135 0.548453 7 Li dxx + 38 0.356552 2 H py 48 -0.356441 3 H py + + Vector 123 Occ=0.000000D+00 E= 1.385320D+00 + MO Center= -2.5D-01, -2.8D-01, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.949190 1 Li s 14 -7.240166 1 Li s + 65 -5.172170 5 Li s 10 3.497591 1 Li s + 73 3.420017 5 Li s 94 -3.385498 6 Li s + 123 -2.392018 7 Li s 29 -2.241227 1 Li dzz + 102 2.238488 6 Li s 27 -2.161571 1 Li dyy + + Vector 124 Occ=0.000000D+00 E= 1.385322D+00 + MO Center= 4.2D-01, 7.0D-02, -4.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.382995 5 Li s 94 -8.232265 6 Li s + 73 -6.204490 5 Li s 102 5.443532 6 Li s + 69 2.997389 5 Li s 98 -2.629728 6 Li s + 123 -2.493185 7 Li s 83 -2.090004 5 Li dxx + 112 1.929970 6 Li dxx 86 -1.834188 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.385323D+00 + MO Center= -1.7D-01, 2.1D-01, 4.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.532746 7 Li s 131 -6.964709 7 Li s + 94 -6.606141 6 Li s 102 4.368368 6 Li s + 127 3.364682 7 Li s 65 -2.842183 5 Li s + 146 -2.228646 7 Li dzz 98 -2.110383 6 Li s + 144 -2.060879 7 Li dyy 141 -1.982505 7 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.483503D+00 + MO Center= 1.9D-01, 2.1D-01, 2.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.003479 6 Li pz 126 -1.003470 7 Li pz + 67 -0.918076 5 Li py 125 0.918056 7 Li py + 113 -0.895211 6 Li dxy 142 0.895212 7 Li dxy + 66 0.862746 5 Li px 95 -0.862734 6 Li px + 85 0.819032 5 Li dxz 143 -0.819036 7 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.483503D+00 + MO Center= -3.0D-01, -6.3D-02, 4.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.115409 1 Li px 124 -1.115364 7 Li px + 28 -0.995068 1 Li dyz 145 0.995078 7 Li dyz + 8 -0.763534 1 Li py 96 0.763526 6 Li py + 18 -0.700203 1 Li dxx 135 0.700194 7 Li dxx + 26 0.681185 1 Li dxz 114 -0.681187 6 Li dxz + + Vector 128 Occ=0.000000D+00 E= 1.483503D+00 + MO Center= 1.1D-01, -1.4D-01, -2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.088709 1 Li pz 68 -1.088681 5 Li pz + 25 -0.971273 1 Li dxy 84 0.971279 5 Li dxy + 8 -0.842238 1 Li py 96 0.842209 6 Li py + 26 0.751372 1 Li dxz 114 -0.751378 6 Li dxz + 66 -0.719187 5 Li px 95 0.719168 6 Li px + + Vector 129 Occ=0.000000D+00 E= 1.528722D+00 + MO Center= -3.0D-06, -7.2D-06, -1.1D-05, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.726384 1 Li s 65 13.726208 5 Li s + 94 13.726148 6 Li s 123 13.726077 7 Li s + 24 -4.639843 1 Li dxx 27 -4.639842 1 Li dyy + 29 -4.639840 1 Li dzz 83 -4.639794 5 Li dxx + 86 -4.639796 5 Li dyy 88 -4.639789 5 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.542182D+00 + MO Center= 2.5D-01, 2.8D-01, 3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.653435 1 Li s 6 7.352700 1 Li s + 73 -6.510136 5 Li s 102 -4.161893 6 Li s + 65 -3.505997 5 Li s 131 -2.981408 7 Li s + 29 -2.906844 1 Li dzz 27 -2.824989 1 Li dyy + 24 -2.783834 1 Li dxx 94 -2.241409 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.542182D+00 + MO Center= -4.2D-01, -7.5D-02, 4.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.706628 5 Li s 102 -10.216238 6 Li s + 65 6.303616 5 Li s 94 -5.501174 6 Li s + 131 -3.248697 7 Li s 83 -2.653629 5 Li dxx + 86 -2.410777 5 Li dyy 112 2.413098 6 Li dxx + 88 -2.236269 5 Li dzz 115 2.066358 6 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.542183D+00 + MO Center= 1.7D-01, -2.1D-01, -4.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 13.110002 7 Li s 102 -8.343141 6 Li s + 123 7.058932 7 Li s 94 -4.492203 6 Li s + 73 -3.444175 5 Li s 146 -2.863624 7 Li dzz + 144 -2.692886 7 Li dyy 141 -2.618953 7 Li dxx + 117 2.094237 6 Li dzz 53 -2.029444 4 H s + + Vector 133 Occ=0.000000D+00 E= 1.663837D+00 + MO Center= -6.9D-05, -1.8D-04, -2.7D-04, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.423004 1 Li s 65 9.416422 5 Li s + 94 9.414036 6 Li s 123 9.411135 7 Li s + 24 -3.276258 1 Li dxx 27 -3.276250 1 Li dyy + 29 -3.276246 1 Li dzz 83 -3.272846 5 Li dxx + 86 -3.272852 5 Li dyy 88 -3.272825 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.670328D+00 + MO Center= -4.9D-01, -5.5D-01, -7.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 19.032665 1 Li s 6 14.977700 1 Li s + 73 -8.898363 5 Li s 24 -8.134933 1 Li dxx + 27 -8.136489 1 Li dyy 29 -8.139276 1 Li dzz + 65 -7.007909 5 Li s 102 -5.904330 6 Li s + 94 -4.651337 6 Li s 131 -4.230434 7 Li s + + Vector 135 Occ=0.000000D+00 E= 1.670329D+00 + MO Center= 8.1D-01, 1.4D-01, -9.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 16.349873 5 Li s 102 -14.241616 6 Li s + 65 12.866586 5 Li s 94 -11.210509 6 Li s + 83 -6.997992 5 Li dxx 86 -6.988794 5 Li dyy + 88 -6.982614 5 Li dzz 112 6.100331 6 Li dxx + 115 6.087191 6 Li dyy 117 6.081031 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.670330D+00 + MO Center= -3.3D-01, 4.0D-01, 8.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 18.270232 7 Li s 123 14.380583 7 Li s + 102 -11.534027 6 Li s 94 -9.075426 6 Li s + 141 -7.807624 7 Li dxx 144 -7.810522 7 Li dyy + 146 -7.816687 7 Li dzz 117 4.943864 6 Li dzz + 73 -4.919029 5 Li s 112 4.922263 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.911299D+00 + MO Center= 1.4D-06, 2.6D-06, 4.0D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.496923 2 H s 43 2.496923 3 H s + 53 2.496923 4 H s 150 2.496923 8 H s + 10 -1.858225 1 Li s 69 -1.858244 5 Li s + 98 -1.858251 6 Li s 127 -1.858260 7 Li s + 6 1.620386 1 Li s 65 1.620380 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.956306D+00 + MO Center= 4.4D-01, 5.0D-01, 7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.498408 1 Li s 73 -4.726652 5 Li s + 102 -2.786729 6 Li s 148 -2.552628 8 H s + 149 2.223721 8 H s 131 -1.985027 7 Li s + 150 -1.602168 8 H s 147 1.457563 8 H s + 31 1.270256 2 H s 32 -1.106584 2 H s + + Vector 139 Occ=0.000000D+00 E= 2.956306D+00 + MO Center= -7.4D-01, -1.5D-01, 8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.139195 5 Li s 102 -7.022678 6 Li s + 131 -2.569416 7 Li s 31 -2.187261 2 H s + 32 1.905430 2 H s 41 1.887223 3 H s + 42 -1.644054 3 H s 14 1.452899 1 Li s + 33 -1.372855 2 H s 30 1.248936 2 H s + + Vector 140 Occ=0.000000D+00 E= 2.956307D+00 + MO Center= 3.0D-01, -3.5D-01, -7.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 9.092260 7 Li s 102 -6.010400 6 Li s + 51 -2.443330 4 H s 73 -2.149154 5 Li s + 52 2.128504 4 H s 41 1.615151 3 H s + 53 -1.533593 4 H s 42 -1.407037 3 H s + 50 1.395153 4 H s 127 1.023670 7 Li s + + Vector 141 Occ=0.000000D+00 E= 4.109637D+00 + MO Center= -5.5D-02, 5.7D-02, 4.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.646595 2 H pz 153 -0.646594 8 H pz + 9 -0.580629 1 Li pz 68 0.580625 5 Li pz + 39 -0.507536 2 H pz 156 0.507535 8 H pz + 45 -0.367240 3 H py 152 0.367240 8 H py + 13 0.352534 1 Li pz 34 0.354130 2 H px + + Vector 142 Occ=0.000000D+00 E= 4.109637D+00 + MO Center= 2.7D-01, 1.7D-01, -5.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.567690 4 H px 151 -0.567690 8 H px + 45 -0.513533 3 H py 152 0.513533 8 H py + 7 -0.509777 1 Li px 124 0.509771 7 Li px + 8 0.461142 1 Li py 96 -0.461141 6 Li py + 57 -0.445600 4 H px 154 0.445600 8 H px + + Vector 143 Occ=0.000000D+00 E= 4.109637D+00 + MO Center= -2.2D-01, -2.2D-01, -4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.609325 3 H pz 56 -0.609325 4 H pz + 97 0.547165 6 Li pz 126 -0.547164 7 Li pz + 49 -0.478281 3 H pz 59 0.478281 4 H pz + 35 -0.465307 2 H py 55 0.465307 4 H py + 34 0.459424 2 H px 44 -0.459424 3 H px + + Vector 144 Occ=0.000000D+00 E= 4.155739D+00 + MO Center= -1.5D-01, 1.8D-01, 4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.651087 7 Li s 127 -1.450643 7 Li s + 94 -1.119037 6 Li s 52 -1.090048 4 H s + 98 0.983188 6 Li s 131 0.912634 7 Li s + 146 -0.857294 7 Li dzz 144 -0.761635 7 Li dyy + 42 0.738790 3 H s 141 -0.731593 7 Li dxx + + Vector 145 Occ=0.000000D+00 E= 4.155739D+00 + MO Center= 4.0D-01, 9.5D-02, -5.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.502847 5 Li s 69 -1.320417 5 Li s + 94 -1.261958 6 Li s 98 1.108766 6 Li s + 32 -0.992184 2 H s 42 0.833147 3 H s + 73 0.830622 5 Li s 83 -0.811904 5 Li dxx + 112 0.739266 6 Li dxx 86 -0.711162 5 Li dyy + + Vector 146 Occ=0.000000D+00 E= 4.155739D+00 + MO Center= -2.5D-01, -2.7D-01, -3.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.739993 1 Li s 10 -1.528804 1 Li s + 149 -1.148755 8 H s 14 0.961544 1 Li s + 29 -0.859442 1 Li dzz 65 -0.840055 5 Li s + 27 -0.817266 1 Li dyy 24 -0.800392 1 Li dxx + 69 0.738087 5 Li s 2 -0.656619 1 Li s + + Vector 147 Occ=0.000000D+00 E= 4.192707D+00 + MO Center= -1.4D-06, -1.7D-06, -1.5D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.520010 2 H px 44 0.520010 3 H px + 54 -0.520010 4 H px 151 -0.520008 8 H px + 37 -0.476034 2 H px 47 -0.476035 3 H px + 57 0.476035 4 H px 154 0.476033 8 H px + 35 -0.395020 2 H py 45 0.395019 3 H py + + Vector 148 Occ=0.000000D+00 E= 4.192707D+00 + MO Center= -6.7D-07, -1.6D-06, -5.4D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.528291 2 H pz 46 -0.528293 3 H pz + 56 -0.528294 4 H pz 153 0.528290 8 H pz + 39 -0.483616 2 H pz 49 0.483618 3 H pz + 59 0.483618 4 H pz 156 -0.483615 8 H pz + 9 -0.384570 1 Li pz 68 -0.384575 5 Li pz + + Vector 149 Occ=0.000000D+00 E= 4.370306D+00 + MO Center= 4.2D-01, -5.8D-01, -6.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.959012 7 Li s 52 2.021131 4 H s + 102 -1.421461 6 Li s 123 1.239928 7 Li s + 73 -1.127969 5 Li s 42 -0.970921 3 H s + 53 -0.956501 4 H s 32 -0.770453 2 H s + 59 0.705819 4 H pz 58 0.696297 4 H py + + Vector 150 Occ=0.000000D+00 E= 4.370306D+00 + MO Center= -9.0D-01, -2.1D-02, 1.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.492239 5 Li s 102 -2.437895 6 Li s + 32 1.702310 2 H s 42 -1.665191 3 H s + 65 1.044336 5 Li s 94 -1.021565 6 Li s + 33 -0.805619 2 H s 43 0.788051 3 H s + 37 0.634729 2 H px 47 -0.624377 3 H px + + Vector 151 Occ=0.000000D+00 E= 4.370307D+00 + MO Center= 4.8D-01, 6.0D-01, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.995507 1 Li s 149 2.046074 8 H s + 73 -1.295648 5 Li s 6 1.255230 1 Li s + 102 -1.094711 6 Li s 150 -0.968304 8 H s + 32 -0.884991 2 H s 42 -0.747732 3 H s + 156 -0.709875 8 H pz 155 -0.703355 8 H py + + Vector 152 Occ=0.000000D+00 E= 4.474741D+00 + MO Center= -1.9D-07, -3.3D-07, -7.4D-07, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.296329 1 Li s 33 1.298912 2 H s + 43 1.298913 3 H s 53 1.298913 4 H s + 65 1.296333 5 Li s 94 1.296334 6 Li s + 123 1.296335 7 Li s 150 1.298912 8 H s + 32 -1.269729 2 H s 42 -1.269730 3 H s + + Vector 153 Occ=0.000000D+00 E= 4.563546D+00 + MO Center= -6.6D-07, -1.9D-06, -2.5D-06, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.941391 2 H s 43 0.941392 3 H s + 53 0.941393 4 H s 150 0.941389 8 H s + 1 0.700690 1 Li s 60 0.700688 5 Li s + 89 0.700687 6 Li s 118 0.700686 7 Li s + 2 -0.674150 1 Li s 61 -0.674148 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.620667D+00 + MO Center= -4.9D-01, -6.0D-01, -6.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.585078 1 Li s 6 -3.361913 1 Li s + 10 1.881364 1 Li s 73 -1.751800 5 Li s + 102 -1.720138 6 Li s 2 -1.574542 1 Li s + 1 1.460253 1 Li s 65 1.284474 5 Li s + 94 1.261251 6 Li s 131 -1.113140 7 Li s + + Vector 155 Occ=0.000000D+00 E= 4.620667D+00 + MO Center= 8.5D-01, 7.0D-02, -6.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.895456 5 Li s 102 -3.605131 6 Li s + 65 -2.856169 5 Li s 94 2.643280 6 Li s + 69 1.598343 5 Li s 98 -1.479209 6 Li s + 61 -1.337676 5 Li s 60 1.240579 5 Li s + 90 1.237971 6 Li s 89 -1.148111 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.620667D+00 + MO Center= -3.6D-01, 5.3D-01, 6.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.456792 7 Li s 123 -3.267669 7 Li s + 102 -2.294180 6 Li s 127 1.828622 7 Li s + 73 -1.724892 5 Li s 94 1.682060 6 Li s + 119 -1.530400 7 Li s 118 1.419313 7 Li s + 65 1.264680 5 Li s 124 -0.989651 7 Li px center of mass @@ -1388,17 +2493,79 @@ task dft frequencies numerical 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 2 0 0 -12.937211 -29.022424 -29.022424 45.107637 - 2 1 1 0 0.000001 0.000002 0.000002 -0.000002 + 2 2 0 0 -12.947958 -29.027797 -29.027797 45.107637 + 2 1 1 0 0.000002 0.000002 0.000002 -0.000002 2 1 0 1 0.000001 0.000001 0.000001 -0.000001 - 2 0 2 0 -12.937211 -29.022425 -29.022425 45.107638 + 2 0 2 0 -12.947958 -29.027798 -29.027798 45.107638 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 - 2 0 0 2 -12.937211 -29.022425 -29.022425 45.107639 + 2 0 0 2 -12.947958 -29.027798 -29.027798 45.107639 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + 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 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -1414,28 +2581,354 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.643140 -1.643141 -1.643141 -0.002577 -0.002577 -0.002577 - 2 h -1.782464 -1.782464 1.782463 -0.000884 -0.000884 0.000884 - 3 h -1.782464 1.782463 -1.782464 -0.000884 0.000884 -0.000884 - 4 h 1.782463 -1.782464 -1.782464 0.000884 -0.000884 -0.000884 - 5 li 1.643141 1.643141 -1.643141 0.002578 0.002578 -0.002578 - 6 li 1.643141 -1.643141 1.643141 0.002578 -0.002577 0.002578 - 7 li -1.643141 1.643141 1.643141 -0.002577 0.002578 0.002578 - 8 h 1.782463 1.782463 1.782463 0.000884 0.000884 0.000884 + 1 li -1.643140 -1.643141 -1.643141 -0.002561 -0.002561 -0.002561 + 2 h -1.782464 -1.782464 1.782463 -0.000883 -0.000883 0.000883 + 3 h -1.782464 1.782463 -1.782464 -0.000883 0.000883 -0.000883 + 4 h 1.782463 -1.782464 -1.782464 0.000883 -0.000883 -0.000883 + 5 li 1.643141 1.643141 -1.643141 0.002561 0.002561 -0.002561 + 6 li 1.643141 -1.643141 1.643141 0.002561 -0.002561 0.002561 + 7 li -1.643141 1.643141 1.643141 -0.002561 0.002561 0.002561 + 8 h 1.782463 1.782463 1.782463 0.000883 0.000883 0.000883 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.04 | + | CPU | 0.00 | 0.60 | ---------------------------------------- - | WALL | 0.01 | 7.05 | + | WALL | 0.00 | 0.61 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -32.60047550 0.0D+00 0.00258 0.00193 0.00000 0.00000 31.2 - +@ 0 -32.60049972 0.0D+00 0.00119 0.00024 0.00000 0.00000 5.0 + 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 1.81575 0.00088 + 2 Stretch 1 3 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0.000000000000000E+000 NWChem DFT Module ----------------- @@ -1468,9 +2961,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1496,7 +2989,7 @@ 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. @@ -1508,926 +3001,1627 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 Loading old vectors from job with title : - Time after variat. SCF: 30.2 - Time prior to 1st pass: 30.2 + Time after variat. SCF: 5.3 + Time prior to 1st pass: 5.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000106159627 + Grid integrated density: 16.000106196234 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.6005382928 -5.79D+01 6.34D-05 4.17D-06 33.5 - Grid integrated density: 16.000106067172 + d= 0,ls=0.0,diis 1 -32.6005640152 -5.79D+01 6.23D-05 4.06D-06 5.6 + Grid integrated density: 16.000106236539 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.6005389869 -6.94D-07 1.78D-05 1.03D-07 36.7 - Grid integrated density: 16.000106033771 + d= 0,ls=0.0,diis 2 -32.6005646902 -6.75D-07 1.17D-05 1.25D-07 5.9 + Grid integrated density: 16.000106219785 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -32.6005390089 -2.19D-08 1.79D-06 8.69D-09 39.9 + d= 0,ls=0.0,diis 3 -32.6005647153 -2.51D-08 2.02D-06 9.91D-09 6.2 - Total DFT energy = -32.600539008872 - One electron energy = -92.975508468911 - Coulomb energy = 44.173190716167 - Exchange-Corr. energy = -9.146037124905 - Nuclear repulsion energy = 25.347815868776 + Total DFT energy = -32.600564715299 + One electron energy = -92.973067068646 + Coulomb energy = 44.171084476645 + Exchange-Corr. energy = -9.145780915464 + Nuclear repulsion energy = 25.347198792167 - Numeric. integr. density = 16.000106033771 + Numeric. integr. density = 16.000106219785 - Total iterative time = 9.7s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.106592D+00 - MO Center= 3.5D-06, 4.0D-06, 3.6D-06, r^2= 2.4D+00 + Vector 1 Occ=2.000000D+00 E=-2.106679D+00 + MO Center= 2.5D-06, 1.3D-06, 1.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307532 1 Li s 60 0.307535 5 Li s - 89 0.307535 6 Li s 118 0.307535 7 Li s - 2 0.208077 1 Li s 61 0.208078 5 Li s - 90 0.208078 6 Li s 119 0.208079 7 Li s + 1 0.307535 1 Li s 60 0.307536 5 Li s + 89 0.307536 6 Li s 118 0.307536 7 Li s + 2 0.208069 1 Li s 61 0.208070 5 Li s + 90 0.208070 6 Li s 119 0.208070 7 Li s + 6 0.042417 1 Li s 65 0.042419 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.104834D+00 - MO Center= -3.2D-01, 5.6D-01, 6.2D-01, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-2.104919D+00 + MO Center= 8.6D-01, -1.0D-01, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.509726 7 Li s 119 0.337487 7 Li s - 89 -0.258688 6 Li s 60 -0.233218 5 Li s - 131 0.193818 7 Li s 90 -0.171276 6 Li s - 61 -0.154413 5 Li s + 89 0.461829 6 Li s 60 -0.407189 5 Li s + 90 0.305761 6 Li s 61 -0.269586 5 Li s + 102 0.175588 6 Li s 73 -0.154819 5 Li s + 98 0.062084 6 Li s 69 -0.054741 5 Li s + 118 -0.048173 7 Li s 112 -0.036838 6 Li dxx - Vector 3 Occ=2.000000D+00 E=-2.104834D+00 - MO Center= 8.7D-01, 2.7D-02, -2.6D-02, r^2= 1.6D+00 + Vector 3 Occ=2.000000D+00 E=-2.104919D+00 + MO Center= -2.4D-01, 6.5D-01, 4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.443177 5 Li s 89 -0.429887 6 Li s - 61 0.293426 5 Li s 90 -0.284626 6 Li s - 73 0.168528 5 Li s 102 -0.163467 6 Li s + 118 0.492517 7 Li s 119 0.326079 7 Li s + 60 -0.302996 5 Li s 89 -0.215411 6 Li s + 61 -0.200603 5 Li s 131 0.187249 7 Li s + 90 -0.142616 6 Li s 73 -0.115199 5 Li s + 102 -0.081896 6 Li s 127 0.066209 7 Li s - Vector 4 Occ=2.000000D+00 E=-2.104834D+00 - MO Center= -5.5D-01, -5.9D-01, -5.9D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-2.104919D+00 + MO Center= -6.2D-01, -5.5D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.534570 1 Li s 2 0.353937 1 Li s - 14 0.203297 1 Li s 60 -0.187853 5 Li s - 89 -0.185374 6 Li s 118 -0.161338 7 Li s + 1 0.534207 1 Li s 2 0.353680 1 Li s + 14 0.203124 1 Li s 118 -0.202965 7 Li s + 60 -0.168758 5 Li s 89 -0.162481 6 Li s + 119 -0.134376 7 Li s 61 -0.111729 5 Li s + 90 -0.107573 6 Li s 131 -0.077168 7 Li s - Vector 5 Occ=2.000000D+00 E=-3.608493D-01 - MO Center= -5.1D-08, -7.3D-08, -4.6D-09, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-3.609480D-01 + MO Center= 1.5D-08, 5.4D-10, 1.1D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.223422 1 Li s 65 0.223425 5 Li s - 94 0.223427 6 Li s 123 0.223429 7 Li s - 32 0.165084 2 H s 42 0.165085 3 H s - 52 0.165086 4 H s 149 0.165083 8 H s + 6 0.223333 1 Li s 65 0.223336 5 Li s + 94 0.223337 6 Li s 123 0.223339 7 Li s + 32 0.165369 2 H s 42 0.165369 3 H s + 52 0.165370 4 H s 149 0.165368 8 H s + 31 0.145642 2 H s 41 0.145642 3 H s - Vector 6 Occ=2.000000D+00 E=-2.858274D-01 - MO Center= 7.3D-01, 4.4D-01, 3.8D-01, r^2= 3.0D+00 + Vector 6 Occ=2.000000D+00 E=-2.859076D-01 + MO Center= 6.8D-01, 3.7D-01, 5.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.459681 1 Li s 149 0.341926 8 H s - 148 0.268022 8 H s 131 -0.259107 7 Li s - 10 0.207543 1 Li s 52 -0.192890 4 H s - 147 0.162435 8 H s 51 -0.151201 4 H s + 14 0.479581 1 Li s 149 0.343419 8 H s + 148 0.268739 8 H s 131 -0.249409 7 Li s + 10 0.214231 1 Li s 52 -0.178709 4 H s + 73 -0.170288 5 Li s 147 0.162883 8 H s + 51 -0.139849 4 H s 6 -0.133155 1 Li s - Vector 7 Occ=2.000000D+00 E=-2.858274D-01 - MO Center= -5.1D-01, -6.8D-01, 4.4D-01, r^2= 3.0D+00 + Vector 7 Occ=2.000000D+00 E=-2.859076D-01 + MO Center= -4.1D-01, -7.1D-01, 2.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.467052 5 Li s 32 0.347611 2 H s - 31 0.272480 2 H s 131 -0.226529 7 Li s - 69 0.210936 5 Li s 52 -0.168712 4 H s - 30 0.165137 2 H s + 73 0.461860 5 Li s 32 0.330918 2 H s + 131 -0.289623 7 Li s 31 0.258959 2 H s + 52 -0.207591 4 H s 69 0.206378 5 Li s + 102 -0.164792 6 Li s 51 -0.162450 4 H s + 30 0.156956 2 H s 127 -0.129440 7 Li s - Vector 8 Occ=2.000000D+00 E=-2.858274D-01 - MO Center= -2.2D-01, 2.4D-01, -8.2D-01, r^2= 3.1D+00 + Vector 8 Occ=2.000000D+00 E=-2.859076D-01 + MO Center= -2.7D-01, 3.4D-01, -7.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.432514 6 Li s 131 -0.325671 7 Li s - 42 0.322064 3 H s 41 0.252457 3 H s - 52 -0.242612 4 H s 98 0.195390 6 Li s - 51 -0.190178 4 H s 40 0.153002 3 H s + 102 0.461050 6 Li s 42 0.330386 3 H s + 131 -0.311565 7 Li s 41 0.258543 3 H s + 52 -0.223361 4 H s 98 0.206031 6 Li s + 51 -0.174792 4 H s 40 0.156704 3 H s + 127 -0.139262 7 Li s 94 -0.128112 6 Li s - Vector 9 Occ=0.000000D+00 E=-3.711419D-02 - MO Center= -2.4D-07, -1.3D-06, -2.4D-06, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.989650D-02 + MO Center= -1.3D-06, -7.5D-06, -1.0D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.327261 1 Li s 69 0.327591 5 Li s - 98 0.327827 6 Li s 127 0.328017 7 Li s - 33 -0.180503 2 H s 43 -0.180513 3 H s - 53 -0.180521 4 H s 150 -0.180490 8 H s + 10 0.444713 1 Li s 69 0.445033 5 Li s + 98 0.445153 6 Li s 127 0.445359 7 Li s + 33 -0.318916 2 H s 43 -0.318919 3 H s + 53 -0.318926 4 H s 150 -0.318906 8 H s + 131 0.091024 7 Li s 102 0.089645 6 Li s - Vector 10 Occ=0.000000D+00 E=-2.622268D-02 - MO Center= -6.6D-01, -7.3D-01, -1.5D+00, r^2= 1.8D+01 + Vector 10 Occ=0.000000D+00 E=-2.928832D-02 + MO Center= -8.5D-01, -1.0D+00, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 3.214135 1 Li s 73 -1.999177 5 Li s - 102 -0.732830 6 Li s 131 -0.482123 7 Li s - 150 0.307987 8 H s 11 -0.255442 1 Li px - 12 -0.250658 1 Li py 15 0.227366 1 Li px - 13 -0.226156 1 Li pz 16 0.218904 1 Li py + 14 2.992704 1 Li s 73 -1.468949 5 Li s + 102 -0.949505 6 Li s 131 -0.574251 7 Li s + 150 0.374929 8 H s 11 -0.347292 1 Li px + 12 -0.335175 1 Li py 13 -0.317943 1 Li pz + 10 -0.251582 1 Li s 70 -0.210991 5 Li px - Vector 11 Occ=0.000000D+00 E=-2.622267D-02 - MO Center= 1.3D+00, 7.3D-02, -3.4D-02, r^2= 2.0D+01 + Vector 11 Occ=0.000000D+00 E=-2.928825D-02 + MO Center= 1.6D+00, 1.2D-01, -8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 2.620228 5 Li s 102 -2.525326 6 Li s - 131 -0.999687 7 Li s 14 0.904790 1 Li s - 33 0.251380 2 H s 43 -0.242425 3 H s - 72 -0.233633 5 Li pz 76 0.229471 5 Li pz - 101 -0.227697 6 Li pz 105 0.225378 6 Li pz + 73 2.513418 5 Li s 102 -2.361635 6 Li s + 131 -0.533781 7 Li s 14 0.381997 1 Li s + 72 -0.320331 5 Li pz 33 0.315041 2 H s + 101 -0.306886 6 Li pz 43 -0.296232 3 H s + 71 0.290112 5 Li py 100 0.276664 6 Li py - Vector 12 Occ=0.000000D+00 E=-2.622266D-02 - MO Center= -5.9D-01, 6.5D-01, 1.5D+00, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-2.928821D-02 + MO Center= -7.2D-01, 8.8D-01, 1.4D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.169720 7 Li s 102 -2.091689 6 Li s - 73 -0.663522 5 Li s 14 -0.414511 1 Li s - 53 0.304526 4 H s 128 -0.253785 7 Li px - 129 0.248923 7 Li py 132 0.226224 7 Li px - 130 0.221277 7 Li pz 133 -0.217695 7 Li py + 131 2.936029 7 Li s 102 -1.662374 6 Li s + 73 -0.878400 5 Li s 14 -0.395255 1 Li s + 53 0.368366 4 H s 128 -0.346845 7 Li px + 129 0.330852 7 Li py 130 0.305068 7 Li pz + 127 -0.247139 7 Li s 99 -0.232760 6 Li px - Vector 13 Occ=0.000000D+00 E=-2.267364D-03 - MO Center= 1.7D-05, 4.9D-05, 2.4D-04, r^2= 3.3D+01 + Vector 13 Occ=0.000000D+00 E=-4.677699D-03 + MO Center= 6.5D-06, 4.1D-05, 8.0D-05, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.497034 6 Li pz 134 -0.496818 7 Li pz - 17 0.494039 1 Li pz 76 0.493059 5 Li pz - 13 0.338912 1 Li pz 72 0.338752 5 Li pz - 101 -0.339572 6 Li pz 130 -0.339537 7 Li pz - 75 0.305083 5 Li py 16 -0.303496 1 Li py + 17 0.436431 1 Li pz 76 0.435288 5 Li pz + 105 -0.437338 6 Li pz 134 -0.437420 7 Li pz + 16 -0.354945 1 Li py 75 0.356633 5 Li py + 104 -0.354815 6 Li py 133 0.355289 7 Li py + 13 0.352631 1 Li pz 72 0.352430 5 Li pz - Vector 14 Occ=0.000000D+00 E=-2.267363D-03 - MO Center= 1.6D-05, 7.8D-05, -3.5D-06, r^2= 3.3D+01 + Vector 14 Occ=0.000000D+00 E=-4.677699D-03 + MO Center= 8.7D-06, 2.9D-05, 2.2D-05, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.461638 1 Li px 74 -0.461180 5 Li px - 103 -0.461307 6 Li px 132 0.460426 7 Li px - 16 -0.395761 1 Li py 75 0.397031 5 Li py - 104 -0.396145 6 Li py 133 0.397620 7 Li py - 11 0.315913 1 Li px 70 -0.315850 5 Li px + 15 0.457952 1 Li px 74 -0.457580 5 Li px + 103 -0.457088 6 Li px 132 0.456518 7 Li px + 11 0.369513 1 Li px 70 -0.369456 5 Li px + 99 -0.369368 6 Li px 128 0.369264 7 Li px + 133 0.299930 7 Li py 16 -0.298040 1 Li py - Vector 15 Occ=0.000000D+00 E= 1.026284D-03 - MO Center= 1.2D+00, 1.3D+00, 2.1D+00, r^2= 4.3D+01 + Vector 15 Occ=0.000000D+00 E=-8.700135D-04 + MO Center= 1.2D+00, 1.4D+00, 1.9D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 25.169756 1 Li s 73 -13.925787 5 Li s - 102 -6.606060 6 Li s 131 -4.637851 7 Li s - 15 2.268052 1 Li px 16 2.160281 1 Li py - 10 1.856105 1 Li s 17 1.756066 1 Li pz - 74 1.762774 5 Li px 75 1.653488 5 Li py + 14 20.499489 1 Li s 73 -10.036745 5 Li s + 102 -6.460953 6 Li s 131 -4.001739 7 Li s + 10 1.906136 1 Li s 15 1.787485 1 Li px + 16 1.644608 1 Li py 17 1.434823 1 Li pz + 74 1.369072 5 Li px 75 1.224775 5 Li py - Vector 16 Occ=0.000000D+00 E= 1.027878D-03 - MO Center= -2.0D+00, -3.2D-01, 1.7D-01, r^2= 4.6D+01 + Vector 16 Occ=0.000000D+00 E=-8.690121D-04 + MO Center= -2.2D+00, -1.8D-01, 1.2D-01, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 21.093989 5 Li s 102 -18.925754 6 Li s - 131 -7.491303 7 Li s 14 5.323113 1 Li s - 76 2.413045 5 Li pz 105 2.313382 6 Li pz - 134 1.801219 7 Li pz 17 1.701960 1 Li pz - 75 -1.700239 5 Li py 104 -1.604771 6 Li py + 73 17.204844 5 Li s 102 -16.099064 6 Li s + 131 -3.727682 7 Li s 14 2.621925 1 Li s + 76 1.852420 5 Li pz 105 1.806953 6 Li pz + 69 1.600623 5 Li s 98 -1.497606 6 Li s + 75 -1.478036 5 Li py 104 -1.434793 6 Li py - Vector 17 Occ=0.000000D+00 E= 1.029042D-03 - MO Center= 8.6D-01, -9.7D-01, -2.3D+00, r^2= 4.4D+01 + Vector 17 Occ=0.000000D+00 E=-8.683103D-04 + MO Center= 1.0D+00, -1.2D+00, -2.0D+00, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 24.202707 7 Li s 102 -16.218276 6 Li s - 73 -5.271133 5 Li s 14 -2.713333 1 Li s - 132 2.278949 7 Li px 133 -2.135608 7 Li py - 103 1.919983 6 Li px 104 -1.778448 6 Li py - 127 1.785521 7 Li s 134 -1.526869 7 Li pz + 131 20.019532 7 Li s 102 -11.436870 6 Li s + 73 -5.965417 5 Li s 14 -2.617280 1 Li s + 127 1.863031 7 Li s 132 1.822194 7 Li px + 133 -1.624277 7 Li py 103 1.479128 6 Li px + 134 -1.302241 7 Li pz 104 -1.282185 6 Li py - Vector 18 Occ=0.000000D+00 E= 7.017408D-03 - MO Center= -1.4D-04, -5.2D-04, -9.9D-04, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.625960D-03 + MO Center= -9.5D-05, -4.6D-04, -6.6D-04, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.638751 1 Li px 16 0.639187 1 Li py - 17 0.639812 1 Li pz 74 -0.636634 5 Li px - 75 -0.636150 5 Li py 76 0.637999 5 Li pz - 103 -0.635313 6 Li px 104 0.636161 6 Li py - 105 -0.634262 6 Li pz 132 0.634620 7 Li px + 15 0.598777 1 Li px 16 0.599102 1 Li py + 17 0.599428 1 Li pz 74 -0.597201 5 Li px + 75 -0.596755 5 Li py 76 0.598019 5 Li pz + 103 -0.596628 6 Li px 104 0.597350 6 Li py + 105 -0.595973 6 Li pz 132 0.595960 7 Li px - Vector 19 Occ=0.000000D+00 E= 1.313730D-02 - MO Center= -1.8D+00, -2.0D+00, -3.3D+00, r^2= 7.3D+01 + Vector 19 Occ=0.000000D+00 E= 1.274158D-02 + MO Center= -1.9D+00, -2.2D+00, -3.0D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 77.201530 1 Li s 73 -43.225048 5 Li s - 102 -20.173470 6 Li s 131 -13.802351 7 Li s - 15 8.591556 1 Li px 16 8.396371 1 Li py - 17 7.671610 1 Li pz 74 5.698589 5 Li px - 75 5.493559 5 Li py 103 3.738160 6 Li px + 14 78.869637 1 Li s 73 -38.861147 5 Li s + 102 -24.894821 6 Li s 131 -15.113107 7 Li s + 15 8.705254 1 Li px 16 8.398415 1 Li py + 17 7.947914 1 Li pz 74 5.338468 5 Li px + 75 5.019130 5 Li py 103 4.162856 6 Li px - Vector 20 Occ=0.000000D+00 E= 1.313845D-02 - MO Center= 3.1D+00, 4.5D-01, -2.3D-01, r^2= 8.1D+01 + Vector 20 Occ=0.000000D+00 E= 1.274264D-02 + MO Center= 3.5D+00, 3.0D-01, -2.1D-01, r^2= 7.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 64.629003 5 Li s 102 -58.550750 6 Li s - 131 -22.874671 7 Li s 14 16.796948 1 Li s - 76 8.109651 5 Li pz 105 7.577326 6 Li pz - 75 -6.832746 5 Li py 104 -6.327501 6 Li py - 74 -5.703579 5 Li px 103 4.798377 6 Li px + 73 66.399540 5 Li s 102 -61.881111 6 Li s + 131 -14.855970 7 Li s 14 10.337804 1 Li s + 76 8.089185 5 Li pz 105 7.698224 6 Li pz + 75 -7.260703 5 Li py 104 -6.889301 6 Li py + 74 -5.742550 5 Li px 103 5.068864 6 Li px - Vector 21 Occ=0.000000D+00 E= 1.313929D-02 - MO Center= -1.3D+00, 1.5D+00, 3.5D+00, r^2= 7.4D+01 + Vector 21 Occ=0.000000D+00 E= 1.274336D-02 + MO Center= -1.6D+00, 1.9D+00, 3.2D+00, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 74.745950 7 Li s 102 -49.700139 6 Li s - 73 -16.296919 5 Li s 14 -8.749310 1 Li s - 132 8.482880 7 Li px 133 -8.233795 7 Li py - 134 -7.162082 7 Li pz 103 6.340858 6 Li px - 104 -6.103453 6 Li py 74 3.484262 5 Li px + 131 77.260653 7 Li s 102 -44.431287 6 Li s + 73 -22.515485 5 Li s 14 -10.314271 1 Li s + 132 8.689091 7 Li px 133 -8.284486 7 Li py + 134 -7.569669 7 Li pz 103 5.917120 6 Li px + 104 -5.520960 6 Li py 74 4.061165 5 Li px - Vector 22 Occ=0.000000D+00 E= 2.164806D-02 - MO Center= -2.7D-01, 1.1D-01, -2.1D-01, r^2= 7.8D+01 + Vector 22 Occ=0.000000D+00 E= 2.062289D-02 + MO Center= -2.9D-01, 1.0D-01, -1.9D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 -7.363826 7 Li px 15 7.260405 1 Li px - 17 -6.974478 1 Li pz 76 7.008852 5 Li pz - 133 -3.901487 7 Li py 75 3.878021 5 Li py - 105 3.388521 6 Li pz 134 -3.354150 7 Li pz - 103 -3.081647 6 Li px 74 2.978223 5 Li px + 132 -7.205118 7 Li px 15 7.119717 1 Li px + 76 6.533634 5 Li pz 17 -6.498198 1 Li pz + 75 3.702141 5 Li py 133 -3.716493 7 Li py + 105 3.423838 6 Li pz 134 -3.388387 7 Li pz + 103 -2.789628 6 Li px 74 2.704240 5 Li px - Vector 23 Occ=0.000000D+00 E= 2.164810D-02 - MO Center= -4.5D-02, -1.8D-01, 2.1D-01, r^2= 7.8D+01 + Vector 23 Occ=0.000000D+00 E= 2.062295D-02 + MO Center= -2.8D-02, -3.4D-01, 6.6D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -6.968956 6 Li py 16 6.892353 1 Li py - 134 6.907185 7 Li pz 105 -6.866056 6 Li pz - 76 4.227377 5 Li pz 133 -4.230649 7 Li py - 17 -4.186225 1 Li pz 75 4.154018 5 Li py - 132 2.741473 7 Li px 15 -2.708334 1 Li px + 16 7.543003 1 Li py 104 -7.571221 6 Li py + 134 5.465249 7 Li pz 105 -5.432348 6 Li pz + 76 4.603008 5 Li pz 17 -4.569976 1 Li pz + 132 2.970013 7 Li px 15 -2.945675 1 Li px + 133 -2.513777 7 Li py 75 2.485425 5 Li py - Vector 24 Occ=0.000000D+00 E= 2.164818D-02 - MO Center= 3.2D-01, 9.4D-02, 4.3D-02, r^2= 7.8D+01 + Vector 24 Occ=0.000000D+00 E= 2.062299D-02 + MO Center= 3.3D-01, 2.5D-01, 1.5D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 7.734987 5 Li px 103 -7.735184 6 Li px - 75 -6.007237 5 Li py 133 6.013901 7 Li py - 16 4.603393 1 Li py 104 -4.596712 6 Li py - 105 3.135125 6 Li pz 134 -3.131800 7 Li pz - 15 -2.872645 1 Li px 132 2.872472 7 Li px + 74 7.186844 5 Li px 103 -7.191353 6 Li px + 75 -6.573415 5 Li py 133 6.595360 7 Li py + 105 4.687731 6 Li pz 134 -4.688833 7 Li pz + 16 2.499664 1 Li py 104 -2.477671 6 Li py + 15 -1.887138 1 Li px 132 1.882680 7 Li px - Vector 25 Occ=0.000000D+00 E= 2.503430D-02 - MO Center= 3.4D-06, -5.9D-06, -6.1D-05, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.461933D-02 + MO Center= 8.6D-05, 1.9D-05, 2.5D-04, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -1.139792 6 Li pz 134 -1.139304 7 Li pz - 17 1.127707 1 Li pz 76 1.124486 5 Li pz - 75 0.600950 5 Li py 16 -0.595350 1 Li py - 104 -0.590765 6 Li py 133 0.593521 7 Li py - 74 0.543180 5 Li px 15 -0.538184 1 Li px + 105 -1.123507 6 Li pz 134 -1.125635 7 Li pz + 17 1.111064 1 Li pz 76 1.106693 5 Li pz + 74 0.793103 5 Li px 15 -0.784529 1 Li px + 103 0.785050 6 Li px 132 -0.778787 7 Li px + 13 -0.494571 1 Li pz 72 -0.495476 5 Li pz - Vector 26 Occ=0.000000D+00 E= 2.503430D-02 - MO Center= -2.7D-08, -2.2D-05, -6.0D-06, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.461933D-02 + MO Center= -4.7D-05, 1.4D-04, -2.7D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.999345 1 Li px 74 -0.997236 5 Li px - 103 -0.998521 6 Li px 132 0.995476 7 Li px - 75 0.966623 5 Li py 133 0.968079 7 Li py - 16 -0.961049 1 Li py 104 -0.962109 6 Li py - 11 -0.444291 1 Li px 70 0.444719 5 Li px + 75 -1.102560 5 Li py 133 -1.103131 7 Li py + 16 1.091373 1 Li py 104 1.095610 6 Li py + 15 -0.841424 1 Li px 74 0.833149 5 Li px + 103 0.834824 6 Li px 132 -0.834860 7 Li px + 12 -0.486897 1 Li py 71 0.485453 5 Li py - Vector 27 Occ=0.000000D+00 E= 2.710615D-02 - MO Center= 5.9D-01, 6.5D-01, 1.1D+00, r^2= 7.3D+01 + Vector 27 Occ=0.000000D+00 E= 2.536761D-02 + MO Center= -5.6D-03, -2.3D-02, -3.3D-02, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 139.503767 1 Li s 73 -75.006710 5 Li s - 102 -37.348377 6 Li s 131 -27.094623 7 Li s - 15 13.353209 1 Li px 16 12.925441 1 Li py - 17 11.401676 1 Li pz 74 9.191048 5 Li px - 75 8.787705 5 Li py 103 6.800153 6 Li px + 14 1.857360 1 Li s 17 1.507731 1 Li pz + 16 1.488509 1 Li py 15 1.457660 1 Li px + 76 1.426071 5 Li pz 104 1.379120 6 Li py + 53 -1.352067 4 H s 74 -1.355832 5 Li px + 33 -1.341381 2 H s 43 -1.345350 3 H s - Vector 28 Occ=0.000000D+00 E= 2.711832D-02 - MO Center= -1.1D+00, -1.8D-01, 2.4D-02, r^2= 7.4D+01 + Vector 28 Occ=0.000000D+00 E= 2.589468D-02 + MO Center= 7.8D-01, 9.0D-01, 1.2D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 118.174479 5 Li s 102 -103.265640 6 Li s - 131 -42.388572 7 Li s 14 27.524026 1 Li s - 76 13.286746 5 Li pz 105 12.315588 6 Li pz - 75 -10.535592 5 Li py 104 -9.496349 6 Li py - 134 8.449862 7 Li pz 74 -8.092086 5 Li px + 14 135.550261 1 Li s 73 -66.345389 5 Li s + 102 -42.682838 6 Li s 131 -26.537919 7 Li s + 15 12.851717 1 Li px 16 12.177971 1 Li py + 17 11.217908 1 Li pz 74 8.550465 5 Li px + 75 7.903953 5 Li py 103 7.072976 6 Li px - Vector 29 Occ=0.000000D+00 E= 2.712719D-02 - MO Center= 4.9D-01, -5.6D-01, -1.3D+00, r^2= 7.3D+01 + Vector 29 Occ=0.000000D+00 E= 2.590324D-02 + MO Center= -1.4D+00, -1.2D-01, 7.9D-02, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 133.515990 7 Li s 102 -91.260957 6 Li s - 73 -28.549137 5 Li s 14 -13.741777 1 Li s - 132 13.162460 7 Li px 133 -12.594353 7 Li py - 103 10.561483 6 Li px 134 -10.115740 7 Li pz - 104 -9.963743 6 Li py 74 6.621550 5 Li px + 73 113.806697 5 Li s 102 -106.951794 6 Li s + 131 -24.152685 7 Li s 14 17.290691 1 Li s + 76 12.363326 5 Li pz 105 11.968211 6 Li pz + 75 -10.718175 5 Li py 104 -10.279450 6 Li py + 74 -7.363973 5 Li px 134 6.799565 7 Li pz - Vector 30 Occ=0.000000D+00 E= 2.731015D-02 - MO Center= 1.6D-02, 7.7D-02, 1.5D-01, r^2= 6.0D+01 + Vector 30 Occ=0.000000D+00 E= 2.590925D-02 + MO Center= 6.1D-01, -7.7D-01, -1.3D+00, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -4.804767 7 Li s 14 4.473574 1 Li s - 102 -2.231925 6 Li s 134 1.883548 7 Li pz - 133 1.765519 7 Li py 105 1.721216 6 Li pz - 132 -1.615004 7 Li px 103 1.500408 6 Li px - 75 1.417451 5 Li py 104 -1.349989 6 Li py + 131 132.864913 7 Li s 102 -75.445893 6 Li s + 73 -40.063382 5 Li s 14 -17.344998 1 Li s + 132 12.931049 7 Li px 133 -12.035336 7 Li py + 134 -10.618039 7 Li pz 103 9.348175 6 Li px + 104 -8.433732 6 Li py 74 7.163414 5 Li px - Vector 31 Occ=0.000000D+00 E= 4.640563D-02 - MO Center= -3.3D-01, -3.6D-01, -6.0D-01, r^2= 6.4D+01 + Vector 31 Occ=0.000000D+00 E= 4.488582D-02 + MO Center= -4.5D-01, -5.3D-01, -7.1D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 139.480071 1 Li s 73 -77.201682 5 Li s - 102 -36.585828 6 Li s 131 -25.692735 7 Li s - 15 14.454303 1 Li px 16 14.117371 1 Li py - 17 12.864897 1 Li pz 10 12.072968 1 Li s - 74 9.565805 5 Li px 75 9.230769 5 Li py + 14 144.611513 1 Li s 73 -70.817838 5 Li s + 102 -45.548191 6 Li s 131 -28.245629 7 Li s + 15 14.939132 1 Li px 16 14.405171 1 Li py + 17 13.624836 1 Li pz 10 11.906650 1 Li s + 74 9.150573 5 Li px 75 8.616017 5 Li py - Vector 32 Occ=0.000000D+00 E= 4.642370D-02 - MO Center= 5.7D-01, 8.9D-02, -4.6D-02, r^2= 6.4D+01 + Vector 32 Occ=0.000000D+00 E= 4.490008D-02 + MO Center= 8.3D-01, 6.6D-02, -4.6D-02, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 117.261070 5 Li s 102 -105.280507 6 Li s - 131 -41.605177 7 Li s 14 29.624469 1 Li s - 76 13.726375 5 Li pz 105 12.789529 6 Li pz - 75 -11.535335 5 Li py 104 -10.593281 6 Li py - 69 10.134700 5 Li s 74 -9.572925 5 Li px + 73 121.685947 5 Li s 102 -113.907325 6 Li s + 131 -26.346330 7 Li s 14 18.567638 1 Li s + 76 13.878877 5 Li pz 105 13.268628 6 Li pz + 75 -12.491117 5 Li py 104 -11.881730 6 Li py + 69 10.007220 5 Li s 74 -9.786776 5 Li px - Vector 33 Occ=0.000000D+00 E= 4.643697D-02 - MO Center= -2.5D-01, 2.8D-01, 6.5D-01, r^2= 6.4D+01 + Vector 33 Occ=0.000000D+00 E= 4.491011D-02 + MO Center= -3.8D-01, 4.7D-01, 7.6D-01, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 134.923842 7 Li s 102 -90.357511 6 Li s - 73 -29.429561 5 Li s 14 -15.136656 1 Li s - 132 14.278520 7 Li px 133 -13.839986 7 Li py - 134 -11.964900 7 Li pz 127 11.645045 7 Li s - 103 10.781095 6 Li px 104 -10.340309 6 Li py + 131 141.893255 7 Li s 102 -81.044758 6 Li s + 73 -42.314507 5 Li s 14 -18.533884 1 Li s + 132 14.942882 7 Li px 133 -14.207910 7 Li py + 134 -13.011308 7 Li pz 127 11.656106 7 Li s + 103 10.168396 6 Li px 104 -9.433827 6 Li py - Vector 34 Occ=0.000000D+00 E= 5.446061D-02 - MO Center= 2.3D-01, 2.5D-01, 3.7D-01, r^2= 4.7D+01 + Vector 34 Occ=0.000000D+00 E= 5.158903D-02 + MO Center= 2.4D-01, 3.1D-01, 3.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 5.948264 6 Li pz 134 -5.944205 7 Li pz - 75 -5.060740 5 Li py 133 5.049685 7 Li py - 74 4.752635 5 Li px 103 -4.743973 6 Li px - 101 -3.254138 6 Li pz 130 3.254348 7 Li pz - 71 2.768679 5 Li py 129 -2.769253 7 Li py + 105 -5.951084 6 Li pz 134 5.947558 7 Li pz + 75 5.833135 5 Li py 133 -5.823667 7 Li py + 74 -5.155228 5 Li px 103 5.148459 6 Li px + 101 3.063546 6 Li pz 130 -3.063771 7 Li pz + 71 -3.003118 5 Li py 129 3.003717 7 Li py - Vector 35 Occ=0.000000D+00 E= 5.446067D-02 - MO Center= -3.5D-01, -1.1D-01, 5.7D-02, r^2= 4.7D+01 + Vector 35 Occ=0.000000D+00 E= 5.158905D-02 + MO Center= -3.0D-01, -2.6D-01, 1.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.173672 1 Li px 132 -6.156064 7 Li px - 16 -4.730133 1 Li py 104 4.727144 6 Li py - 75 3.437285 5 Li py 133 -3.440280 7 Li py - 11 -3.376098 1 Li px 128 3.377016 7 Li px - 105 2.737380 6 Li pz 134 -2.738058 7 Li pz + 15 6.139475 1 Li px 132 -6.118997 7 Li px + 16 -5.888928 1 Li py 104 5.887847 6 Li py + 105 3.604293 6 Li pz 134 -3.603580 7 Li pz + 11 -3.157484 1 Li px 128 3.158718 7 Li px + 12 3.036120 1 Li py 100 -3.036283 6 Li py - Vector 36 Occ=0.000000D+00 E= 5.446071D-02 - MO Center= 1.3D-01, -1.4D-01, -4.2D-01, r^2= 4.7D+01 + Vector 36 Occ=0.000000D+00 E= 5.158907D-02 + MO Center= 5.4D-02, -4.5D-02, -4.4D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.380146 1 Li pz 76 -6.369663 5 Li pz - 16 -4.371145 1 Li py 104 4.358841 6 Li py - 74 -4.046383 5 Li px 103 4.034939 6 Li px - 13 -3.493522 1 Li pz 72 3.494071 5 Li pz - 12 2.390033 1 Li py 100 -2.390685 6 Li py + 17 6.927783 1 Li pz 76 -6.913038 5 Li pz + 74 -4.094649 5 Li px 103 4.077085 6 Li px + 16 -3.628064 1 Li py 104 3.620789 6 Li py + 13 -3.567868 1 Li pz 72 3.568791 5 Li pz + 15 -3.310282 1 Li px 132 3.292748 7 Li px - Vector 37 Occ=0.000000D+00 E= 5.654609D-02 - MO Center= -1.2D-03, -4.0D-03, -7.6D-03, r^2= 4.2D+01 + Vector 37 Occ=0.000000D+00 E= 5.383943D-02 + MO Center= -8.6D-04, -3.5D-03, -5.1D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.982885 2 H s 43 5.987060 3 H s - 53 5.990427 4 H s 150 5.976793 8 H s - 10 -4.498916 1 Li s 69 -4.461854 5 Li s - 98 -4.436146 6 Li s 127 -4.415425 7 Li s - 11 -2.299954 1 Li px 12 -2.300642 1 Li py + 33 5.779194 2 H s 43 5.780961 3 H s + 53 5.784011 4 H s 150 5.774218 8 H s + 10 -4.381223 1 Li s 69 -4.350591 5 Li s + 98 -4.339527 6 Li s 127 -4.320448 7 Li s + 11 -2.229066 1 Li px 12 -2.229802 1 Li py - Vector 38 Occ=0.000000D+00 E= 5.805832D-02 - MO Center= -3.2D-01, 3.6D-01, 8.7D-01, r^2= 3.0D+01 + Vector 38 Occ=0.000000D+00 E= 5.537436D-02 + MO Center= -4.6D-01, -5.3D-01, -6.8D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 32.438345 7 Li s 98 -21.908558 6 Li s - 131 21.789417 7 Li s 102 -14.717088 6 Li s - 69 -6.886061 5 Li s 128 6.772274 7 Li px - 129 -6.626360 7 Li py 130 -5.955454 7 Li pz - 99 4.988741 6 Li px 100 -4.843820 6 Li py + 10 34.664536 1 Li s 14 22.352658 1 Li s + 69 -16.052542 5 Li s 98 -10.991012 6 Li s + 73 -10.338882 5 Li s 127 -7.637419 7 Li s + 102 -7.100400 6 Li s 11 7.020107 1 Li px + 12 6.865392 1 Li py 13 6.631133 1 Li pz - Vector 39 Occ=0.000000D+00 E= 5.805867D-02 - MO Center= 7.5D-01, 1.2D-01, -5.7D-02, r^2= 3.1D+01 + Vector 39 Occ=0.000000D+00 E= 5.537446D-02 + MO Center= 8.0D-01, 1.1D-01, -7.4D-02, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 28.132534 5 Li s 98 -25.303454 6 Li s - 73 18.881811 5 Li s 102 -16.974273 6 Li s - 127 -10.285071 7 Li s 10 7.438981 1 Li s - 131 -6.896590 7 Li s 72 6.343632 5 Li pz - 101 5.867169 6 Li pz 71 -5.551908 5 Li py + 69 29.596492 5 Li s 98 -26.460580 6 Li s + 73 19.120532 5 Li s 102 -17.085171 6 Li s + 127 -6.931691 7 Li s 72 6.473501 5 Li pz + 71 -5.975124 5 Li py 101 5.951975 6 Li pz + 100 -5.455747 6 Li py 70 -5.069968 5 Li px - Vector 40 Occ=0.000000D+00 E= 5.805912D-02 - MO Center= -4.3D-01, -4.8D-01, -8.1D-01, r^2= 3.0D+01 + Vector 40 Occ=0.000000D+00 E= 5.537451D-02 + MO Center= -3.3D-01, 4.2D-01, 7.5D-01, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.550624 1 Li s 14 22.478910 1 Li s - 69 -18.859388 5 Li s 73 -12.627257 5 Li s - 98 -8.633296 6 Li s 11 6.897086 1 Li px - 12 6.783710 1 Li py 13 6.328505 1 Li pz - 127 -6.079122 7 Li s 102 -5.786498 6 Li s + 127 33.508156 7 Li s 131 21.667314 7 Li s + 98 -20.199203 6 Li s 102 -13.055535 6 Li s + 69 -9.757937 5 Li s 128 6.967274 7 Li px + 129 -6.678051 7 Li py 73 -6.307099 5 Li s + 130 -6.193236 7 Li pz 53 4.746957 4 H s - Vector 41 Occ=0.000000D+00 E= 9.043588D-02 - MO Center= -4.8D-08, -4.5D-06, -8.2D-06, r^2= 2.5D+01 + Vector 41 Occ=0.000000D+00 E= 8.813730D-02 + MO Center= 2.6D-06, -2.1D-06, 5.9D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.871407 1 Li pz 72 0.871412 5 Li pz - 101 -0.871422 6 Li pz 130 -0.871423 7 Li pz - 12 -0.787257 1 Li py 71 0.787263 5 Li py - 100 -0.787260 6 Li py 129 0.787265 7 Li py - 17 -0.557027 1 Li pz 76 -0.557047 5 Li pz + 12 0.891192 1 Li py 71 -0.891203 5 Li py + 100 0.891190 6 Li py 129 -0.891201 7 Li py + 13 -0.730327 1 Li pz 72 -0.730326 5 Li pz + 101 0.730347 6 Li pz 130 0.730344 7 Li pz + 16 -0.578798 1 Li py 75 0.578721 5 Li py - Vector 42 Occ=0.000000D+00 E= 9.043588D-02 - MO Center= -1.3D-06, -7.0D-07, -1.9D-06, r^2= 2.5D+01 + Vector 42 Occ=0.000000D+00 E= 8.813730D-02 + MO Center= -2.8D-06, 1.2D-07, -8.8D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.957631 1 Li px 70 -0.957636 5 Li px - 99 -0.957641 6 Li px 128 0.957642 7 Li px - 15 -0.612093 1 Li px 74 0.612097 5 Li px - 103 0.612102 6 Li px 132 -0.612134 7 Li px - 7 -0.584120 1 Li px 66 0.584124 5 Li px + 11 0.936191 1 Li px 70 -0.936193 5 Li px + 99 -0.936193 6 Li px 128 0.936192 7 Li px + 13 -0.607402 1 Li pz 15 -0.607996 1 Li px + 72 -0.607405 5 Li pz 74 0.607996 5 Li px + 101 0.607406 6 Li pz 103 0.608015 6 Li px - Vector 43 Occ=0.000000D+00 E= 9.689594D-02 - MO Center= -4.4D-01, -4.9D-01, -8.1D-01, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 9.444630D-02 + MO Center= -4.7D-01, -5.5D-01, -7.4D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 110.447164 1 Li s 73 -61.267067 5 Li s - 102 -28.902732 6 Li s 131 -20.277122 7 Li s - 15 10.626532 1 Li px 16 10.310815 1 Li py - 17 9.129753 1 Li pz 74 7.357712 5 Li px - 75 7.043792 5 Li py 103 5.206293 6 Li px + 14 113.672741 1 Li s 73 -55.752513 5 Li s + 102 -35.781452 6 Li s 131 -22.138632 7 Li s + 15 10.898184 1 Li px 16 10.399322 1 Li py + 17 9.671415 1 Li pz 74 7.043836 5 Li px + 75 6.547300 5 Li py 103 5.714971 6 Li px - Vector 44 Occ=0.000000D+00 E= 9.690816D-02 - MO Center= 7.7D-01, 1.2D-01, -6.2D-02, r^2= 3.4D+01 + Vector 44 Occ=0.000000D+00 E= 9.445577D-02 + MO Center= 8.6D-01, 6.9D-02, -4.7D-02, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 92.817047 5 Li s 102 -83.422033 6 Li s - 131 -32.993987 7 Li s 14 23.599179 1 Li s - 76 10.408868 5 Li pz 105 9.786931 6 Li pz - 75 -8.349173 5 Li py 104 -7.722261 6 Li py - 74 -6.510348 5 Li px 134 6.434430 7 Li pz + 73 95.630637 5 Li s 102 -89.602174 6 Li s + 131 -20.696409 7 Li s 14 14.668021 1 Li s + 76 10.379051 5 Li pz 105 9.979791 6 Li pz + 75 -9.093093 5 Li py 104 -8.690148 6 Li py + 74 -6.581960 5 Li px 103 5.741631 6 Li px - Vector 45 Occ=0.000000D+00 E= 9.691718D-02 - MO Center= -3.3D-01, 3.7D-01, 8.7D-01, r^2= 3.4D+01 + Vector 45 Occ=0.000000D+00 E= 9.446246D-02 + MO Center= -3.9D-01, 4.8D-01, 7.9D-01, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 106.886716 7 Li s 102 -71.580571 6 Li s - 73 -23.282696 5 Li s 14 -12.023612 1 Li s - 132 10.558221 7 Li px 133 -10.149567 7 Li py - 134 -8.391147 7 Li pz 103 8.213320 6 Li px - 104 -7.802510 6 Li py 74 5.005282 5 Li px + 131 111.590149 7 Li s 102 -63.683456 6 Li s + 73 -33.274113 5 Li s 14 -14.632694 1 Li s + 132 10.954656 7 Li px 133 -10.277357 7 Li py + 134 -9.170511 7 Li pz 103 7.768372 6 Li px + 104 -7.089476 6 Li py 74 5.746834 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.066707D-01 - MO Center= 1.4D-04, 5.5D-04, 1.1D-03, r^2= 3.4D+01 + Vector 46 Occ=0.000000D+00 E= 1.048500D-01 + MO Center= 6.7D-05, 4.0D-04, 5.8D-04, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.171227 1 Li s 69 4.172449 5 Li s - 98 4.173321 6 Li s 127 4.174031 7 Li s - 33 -2.353622 2 H s 43 -2.353408 3 H s - 53 -2.353238 4 H s 150 -2.353880 8 H s - 133 1.058880 7 Li py 134 1.059639 7 Li pz + 10 5.334275 1 Li s 69 5.334598 5 Li s + 98 5.334717 6 Li s 127 5.334940 7 Li s + 33 -3.977800 2 H s 43 -3.977691 3 H s + 53 -3.977507 4 H s 150 -3.978028 8 H s + 15 -1.084744 1 Li px 16 -1.084321 1 Li py - Vector 47 Occ=0.000000D+00 E= 1.162835D-01 - MO Center= 3.2D-01, 3.6D-01, 5.9D-01, r^2= 2.5D+01 + Vector 47 Occ=0.000000D+00 E= 1.135628D-01 + MO Center= 3.5D-01, 4.1D-01, 5.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 32.550633 1 Li s 69 -17.998116 5 Li s - 98 -8.536309 6 Li s 150 -7.727866 8 H s - 127 -6.001298 7 Li s 11 5.439935 1 Li px - 12 5.168988 1 Li py 33 4.266639 2 H s - 70 4.273768 5 Li px 13 4.158485 1 Li pz + 10 32.267141 1 Li s 69 -15.791206 5 Li s + 98 -10.161947 6 Li s 150 -7.842452 8 H s + 127 -6.302325 7 Li s 11 5.302525 1 Li px + 12 4.889688 1 Li py 13 4.288133 1 Li pz + 70 4.010552 5 Li px 6 3.814199 1 Li s - Vector 48 Occ=0.000000D+00 E= 1.163018D-01 - MO Center= -5.6D-01, -8.9D-02, 4.6D-02, r^2= 2.5D+01 + Vector 48 Occ=0.000000D+00 E= 1.135761D-01 + MO Center= -6.4D-01, -5.3D-02, 3.6D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 27.363204 5 Li s 98 -24.535672 6 Li s - 127 -9.719245 7 Li s 10 6.903522 1 Li s - 33 -6.496096 2 H s 72 5.849150 5 Li pz - 43 5.818746 3 H s 101 5.622213 6 Li pz - 130 4.435822 7 Li pz 13 4.211936 1 Li pz + 69 27.144243 5 Li s 98 -25.407772 6 Li s + 33 -6.596069 2 H s 43 6.171127 3 H s + 127 -5.867495 7 Li s 72 5.469533 5 Li pz + 101 5.333249 6 Li pz 71 -4.400848 5 Li py + 100 -4.263933 6 Li py 10 4.136378 1 Li s - Vector 49 Occ=0.000000D+00 E= 1.163151D-01 - MO Center= 2.3D-01, -2.7D-01, -6.3D-01, r^2= 2.5D+01 + Vector 49 Occ=0.000000D+00 E= 1.135855D-01 + MO Center= 2.9D-01, -3.6D-01, -5.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 31.450859 7 Li s 98 -21.089259 6 Li s - 53 -7.460303 4 H s 69 -6.850799 5 Li s - 128 5.500651 7 Li px 129 -5.145293 7 Li py - 43 5.006642 3 H s 99 4.672057 6 Li px - 100 -4.316288 6 Li py 130 -3.625091 7 Li pz + 127 31.642995 7 Li s 98 -18.071687 6 Li s + 69 -9.445762 5 Li s 53 -7.685178 4 H s + 128 5.419489 7 Li px 129 -4.852078 7 Li py + 43 4.392607 3 H s 99 4.356928 6 Li px + 10 -4.133590 1 Li s 130 -3.930318 7 Li pz - Vector 50 Occ=0.000000D+00 E= 1.224774D-01 - MO Center= -1.3D-04, -4.2D-04, -7.8D-04, r^2= 2.5D+01 + Vector 50 Occ=0.000000D+00 E= 1.196400D-01 + MO Center= -1.0D-04, -4.0D-04, -5.8D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.297939 2 H s 43 16.299989 3 H s - 53 16.301638 4 H s 150 16.294940 8 H s - 10 -11.688164 1 Li s 69 -11.698367 5 Li s - 98 -11.705503 6 Li s 127 -11.711234 7 Li s - 11 -3.410128 1 Li px 12 -3.409349 1 Li py + 33 16.146610 2 H s 43 16.147566 3 H s + 53 16.149205 4 H s 150 16.143929 8 H s + 10 -11.345180 1 Li s 69 -11.353976 5 Li s + 98 -11.357205 6 Li s 127 -11.362713 7 Li s + 11 -3.397240 1 Li px 12 -3.396364 1 Li py - Vector 51 Occ=0.000000D+00 E= 1.552991D-01 - MO Center= 2.4D-01, 2.6D-01, 3.5D-01, r^2= 1.9D+01 + Vector 51 Occ=0.000000D+00 E= 1.544778D-01 + MO Center= 2.0D-01, -3.0D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.986708 6 Li pz 130 -2.986942 7 Li pz - 71 -2.613282 5 Li py 105 -2.620652 6 Li pz - 129 2.613935 7 Li py 134 2.620258 7 Li pz - 70 2.471308 5 Li px 99 -2.471794 6 Li px - 97 -2.408294 6 Li pz 126 2.408198 7 Li pz + 13 -2.875118 1 Li pz 72 2.875768 5 Li pz + 12 2.791860 1 Li py 100 -2.792017 6 Li py + 17 2.530949 1 Li pz 76 -2.530066 5 Li pz + 16 -2.457434 1 Li py 104 2.456916 6 Li py + 9 2.346417 1 Li pz 68 -2.346172 5 Li pz - Vector 52 Occ=0.000000D+00 E= 1.552991D-01 - MO Center= -3.6D-01, -1.2D-01, 6.5D-02, r^2= 1.9D+01 + Vector 52 Occ=0.000000D+00 E= 1.544778D-01 + MO Center= -3.9D-01, 1.2D-01, -7.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.157303 1 Li px 128 -3.158414 7 Li px - 15 -2.770501 1 Li px 132 2.768764 7 Li px - 7 -2.546108 1 Li px 124 2.545666 7 Li px - 12 -2.423350 1 Li py 100 2.423502 6 Li py - 16 2.125134 1 Li py 104 -2.124800 6 Li py + 11 3.180761 1 Li px 128 -3.181763 7 Li px + 15 -2.800752 1 Li px 132 2.799174 7 Li px + 7 -2.596147 1 Li px 124 2.595717 7 Li px + 71 2.317973 5 Li py 129 -2.318069 7 Li py + 75 -2.041128 5 Li py 133 2.040826 7 Li py - Vector 53 Occ=0.000000D+00 E= 1.552991D-01 - MO Center= 1.2D-01, -1.4D-01, -4.2D-01, r^2= 1.9D+01 + Vector 53 Occ=0.000000D+00 E= 1.544778D-01 + MO Center= 1.9D-01, 1.8D-01, 4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.253226 1 Li pz 72 -3.253905 5 Li pz - 17 -2.853357 1 Li pz 76 2.852345 5 Li pz - 9 -2.622962 1 Li pz 68 2.622701 5 Li pz - 12 -2.236950 1 Li py 100 2.237643 6 Li py - 70 -2.033816 5 Li px 99 2.034543 6 Li px + 101 3.137082 6 Li pz 130 -3.137132 7 Li pz + 105 -2.761770 6 Li pz 134 2.761609 7 Li pz + 97 -2.560094 6 Li pz 126 2.560062 7 Li pz + 70 2.323720 5 Li px 99 -2.324191 6 Li px + 71 -2.261185 5 Li py 129 2.261564 7 Li py - Vector 54 Occ=0.000000D+00 E= 1.636048D-01 - MO Center= 8.4D-02, 9.2D-02, 1.5D-01, r^2= 2.0D+01 + Vector 54 Occ=0.000000D+00 E= 1.625205D-01 + MO Center= 9.3D-02, 1.1D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.619777 1 Li s 73 -27.611063 5 Li s - 102 -12.941169 6 Li s 131 -9.067585 7 Li s - 10 -6.555889 1 Li s 15 5.199494 1 Li px - 16 5.086474 1 Li py 17 4.659531 1 Li pz - 150 -4.342245 8 H s 69 3.647654 5 Li s + 14 49.689123 1 Li s 73 -24.428381 5 Li s + 102 -15.621565 6 Li s 131 -9.639208 7 Li s + 10 -6.465818 1 Li s 15 5.191629 1 Li px + 16 5.017306 1 Li py 17 4.761354 1 Li pz + 150 -4.287028 8 H s 69 3.178281 5 Li s - Vector 55 Occ=0.000000D+00 E= 1.636074D-01 - MO Center= -1.5D-01, -2.2D-02, 1.2D-02, r^2= 2.0D+01 + Vector 55 Occ=0.000000D+00 E= 1.625224D-01 + MO Center= -1.7D-01, -1.3D-02, 9.2D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.653116 5 Li s 102 -37.503758 6 Li s - 131 -14.835186 7 Li s 14 10.685795 1 Li s - 69 -5.504032 5 Li s 98 4.955415 6 Li s - 76 4.895802 5 Li pz 105 4.560415 6 Li pz - 75 -4.154677 5 Li py 104 -3.817787 6 Li py + 73 41.769820 5 Li s 102 -39.185439 6 Li s + 131 -9.045395 7 Li s 14 6.460999 1 Li s + 69 -5.436270 5 Li s 98 5.099518 6 Li s + 76 4.786627 5 Li pz 105 4.577672 6 Li pz + 75 -4.336792 5 Li py 104 -4.126800 6 Li py - Vector 56 Occ=0.000000D+00 E= 1.636093D-01 - MO Center= 6.2D-02, -7.0D-02, -1.7D-01, r^2= 2.0D+01 + Vector 56 Occ=0.000000D+00 E= 1.625237D-01 + MO Center= 7.7D-02, -9.6D-02, -1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 48.013393 7 Li s 102 -32.141998 6 Li s - 73 -10.448454 5 Li s 127 -6.344706 7 Li s - 14 -5.422916 1 Li s 132 5.127636 7 Li px - 133 -4.982025 7 Li py 134 -4.351830 7 Li pz - 98 4.247369 6 Li s 53 -4.201182 4 H s + 131 48.771018 7 Li s 102 -27.810094 6 Li s + 73 -14.533740 5 Li s 14 -6.427162 1 Li s + 127 -6.347827 7 Li s 132 5.183029 7 Li px + 133 -4.948014 7 Li py 134 -4.562564 7 Li pz + 53 -4.207591 4 H s 98 3.619421 6 Li s - Vector 57 Occ=0.000000D+00 E= 1.939716D-01 - MO Center= -2.8D-01, -3.1D-01, -5.1D-01, r^2= 1.8D+01 + Vector 57 Occ=0.000000D+00 E= 1.914229D-01 + MO Center= -3.2D-01, -3.7D-01, -5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 46.943316 1 Li s 73 -25.909011 5 Li s - 10 17.214047 1 Li s 102 -12.351266 6 Li s - 6 -10.270181 1 Li s 69 -9.500870 5 Li s - 131 -8.683088 7 Li s 65 5.668224 5 Li s - 7 -5.227645 1 Li px 8 -5.068130 1 Li py + 14 49.418321 1 Li s 73 -24.140089 5 Li s + 10 17.877199 1 Li s 102 -15.594675 6 Li s + 6 -10.626656 1 Li s 131 -9.683597 7 Li s + 69 -8.732780 5 Li s 98 -5.641647 6 Li s + 7 -5.369969 1 Li px 65 5.190793 5 Li s - Vector 58 Occ=0.000000D+00 E= 1.939764D-01 - MO Center= 4.9D-01, 7.8D-02, -4.0D-02, r^2= 1.9D+01 + Vector 58 Occ=0.000000D+00 E= 1.914269D-01 + MO Center= 5.8D-01, 4.8D-02, -3.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 39.487721 5 Li s 102 -35.384900 6 Li s - 69 14.473865 5 Li s 131 -13.997697 7 Li s - 98 -12.970059 6 Li s 14 9.894838 1 Li s - 65 -8.635130 5 Li s 94 7.737840 6 Li s - 68 -5.142767 5 Li pz 127 -5.130756 7 Li s + 73 41.602257 5 Li s 102 -38.893717 6 Li s + 69 15.044687 5 Li s 98 -14.065174 6 Li s + 131 -8.994632 7 Li s 65 -8.942813 5 Li s + 94 8.360427 6 Li s 14 6.286073 1 Li s + 68 -5.122096 5 Li pz 97 -4.918802 6 Li pz - Vector 59 Occ=0.000000D+00 E= 1.939800D-01 - MO Center= -2.1D-01, 2.3D-01, 5.5D-01, r^2= 1.9D+01 + Vector 59 Occ=0.000000D+00 E= 1.914297D-01 + MO Center= -2.6D-01, 3.3D-01, 5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 45.372272 7 Li s 102 -30.408131 6 Li s - 127 16.625598 7 Li s 98 -11.142264 6 Li s - 73 -9.894768 5 Li s 123 -9.918558 7 Li s - 94 6.647300 6 Li s 124 -5.193094 7 Li px - 14 -5.069343 1 Li s 125 4.983491 7 Li py + 131 48.468160 7 Li s 102 -27.697919 6 Li s + 127 17.523481 7 Li s 73 -14.462450 5 Li s + 123 -10.416004 7 Li s 98 -10.013960 6 Li s + 14 -6.307762 1 Li s 94 5.952271 6 Li s + 124 -5.396688 7 Li px 69 -5.228763 5 Li s - Vector 60 Occ=0.000000D+00 E= 2.536618D-01 - MO Center= -6.5D-07, -2.0D-06, -3.7D-06, r^2= 1.1D+01 + Vector 60 Occ=0.000000D+00 E= 2.525544D-01 + MO Center= -5.8D-07, -2.0D-06, -2.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.688579 2 H s 43 5.688565 3 H s - 53 5.688554 4 H s 150 5.688595 8 H s - 10 -4.012855 1 Li s 69 -4.012781 5 Li s - 98 -4.012692 6 Li s 127 -4.012620 7 Li s - 11 -0.575702 1 Li px 12 -0.575686 1 Li py + 33 5.627553 2 H s 43 5.627545 3 H s + 53 5.627534 4 H s 150 5.627568 8 H s + 10 -3.963094 1 Li s 69 -3.963039 5 Li s + 98 -3.963001 6 Li s 127 -3.962934 7 Li s + 11 -0.563568 1 Li px 12 -0.563516 1 Li py - Vector 61 Occ=0.000000D+00 E= 2.733100D-01 - MO Center= -1.8D-06, -5.6D-06, -1.0D-05, r^2= 1.1D+01 + Vector 61 Occ=0.000000D+00 E= 2.719537D-01 + MO Center= -9.5D-07, -3.7D-06, -5.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.383845 2 H s 43 8.383881 3 H s - 53 8.383911 4 H s 150 8.383792 8 H s - 10 -5.676313 1 Li s 69 -5.676864 5 Li s - 98 -5.677208 6 Li s 127 -5.677483 7 Li s - 32 -3.871148 2 H s 42 -3.871227 3 H s + 33 8.263214 2 H s 43 8.263228 3 H s + 53 8.263253 4 H s 150 8.263175 8 H s + 10 -5.577355 1 Li s 69 -5.577844 5 Li s + 98 -5.578002 6 Li s 127 -5.578270 7 Li s + 32 -3.872747 2 H s 42 -3.872782 3 H s - Vector 62 Occ=0.000000D+00 E= 2.892385D-01 - MO Center= 2.0D-07, 4.9D-07, 3.4D-07, r^2= 1.0D+01 + Vector 62 Occ=0.000000D+00 E= 2.890013D-01 + MO Center= -8.1D-07, 3.6D-07, -2.4D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.918077 1 Li dyz 87 -0.918085 5 Li dyz - 116 -0.918079 6 Li dyz 145 0.918083 7 Li dyz - 7 0.654904 1 Li px 66 -0.654857 5 Li px - 95 -0.654782 6 Li px 124 0.654733 7 Li px - 26 -0.574506 1 Li dxz 85 0.574510 5 Li dxz + 28 0.917658 1 Li dyz 87 -0.917665 5 Li dyz + 116 -0.917615 6 Li dyz 145 0.917621 7 Li dyz + 7 0.653196 1 Li px 66 -0.653176 5 Li px + 95 -0.653078 6 Li px 124 0.653002 7 Li px + 25 -0.577500 1 Li dxy 84 -0.577507 5 Li dxy - Vector 63 Occ=0.000000D+00 E= 2.892385D-01 - MO Center= 3.3D-08, 8.7D-08, 6.6D-07, r^2= 1.0D+01 + Vector 63 Occ=0.000000D+00 E= 2.890013D-01 + MO Center= 8.4D-07, -5.1D-07, 2.2D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.861770 1 Li dxy 84 0.861748 5 Li dxy - 113 -0.861764 6 Li dxy 142 -0.861774 7 Li dxy - 26 -0.728389 1 Li dxz 85 0.728418 5 Li dxz - 114 -0.728405 6 Li dxz 143 0.728384 7 Li dxz - 9 0.614685 1 Li pz 68 0.614578 5 Li pz + 26 0.863179 1 Li dxz 85 -0.863235 5 Li dxz + 114 0.863261 6 Li dxz 143 -0.863213 7 Li dxz + 25 -0.726200 1 Li dxy 84 -0.726146 5 Li dxy + 113 0.726163 6 Li dxy 142 0.726196 7 Li dxy + 8 0.614337 1 Li py 67 -0.614455 5 Li py - Vector 64 Occ=0.000000D+00 E= 2.976860D-01 - MO Center= 1.1D-01, -1.2D-01, -3.0D-01, r^2= 9.5D+00 + Vector 64 Occ=0.000000D+00 E= 2.974857D-01 + MO Center= 1.3D-01, -1.6D-01, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.175211 1 Li dzz 88 -1.175356 5 Li dzz - 9 0.948880 1 Li pz 68 -0.950471 5 Li pz - 27 -0.848782 1 Li dyy 115 0.848935 6 Li dyy - 83 0.769056 5 Li dxx 112 -0.769202 6 Li dxx - 8 -0.684266 1 Li py 96 0.685997 6 Li py + 29 1.137435 1 Li dzz 88 -1.137840 5 Li dzz + 27 -0.913604 1 Li dyy 115 0.913740 6 Li dyy + 68 -0.902543 5 Li pz 9 0.897809 1 Li pz + 83 0.791232 5 Li dxx 112 -0.791540 6 Li dxx + 8 -0.721165 1 Li py 96 0.722793 6 Li py - Vector 65 Occ=0.000000D+00 E= 2.976860D-01 - MO Center= -2.6D-01, -4.6D-02, 2.3D-02, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 2.974857D-01 + MO Center= -3.0D-01, -3.7D-02, 2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.154345 1 Li dxx 141 -1.154583 7 Li dxx - 7 0.930637 1 Li px 124 -0.933251 7 Li px - 27 -0.834670 1 Li dyy 115 0.834691 6 Li dyy - 86 -0.698329 5 Li dyy 144 0.698319 7 Li dyy - 8 -0.674359 1 Li py 96 0.674548 6 Li py + 24 1.184596 1 Li dxx 141 -1.185264 7 Li dxx + 124 -0.939896 7 Li px 7 0.932062 1 Li px + 27 -0.772123 1 Li dyy 115 0.772023 6 Li dyy + 86 -0.655482 5 Li dyy 144 0.655586 7 Li dyy + 8 -0.612379 1 Li py 96 0.611190 6 Li py - Vector 66 Occ=0.000000D+00 E= 2.976860D-01 - MO Center= 1.5D-01, 1.7D-01, 2.8D-01, r^2= 9.5D+00 + Vector 66 Occ=0.000000D+00 E= 2.974857D-01 + MO Center= 1.7D-01, 2.0D-01, 2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.127224 6 Li dzz 146 -1.127275 7 Li dzz - 86 -0.912552 5 Li dyy 97 -0.908610 6 Li pz - 126 0.909162 7 Li pz 144 0.912696 7 Li dyy - 83 0.866162 5 Li dxx 112 -0.866289 6 Li dxx - 67 0.736091 5 Li py 125 -0.737706 7 Li py + 117 1.083687 6 Li dzz 146 -1.083740 7 Li dzz + 86 -0.959104 5 Li dyy 144 0.959333 7 Li dyy + 83 0.885385 5 Li dxx 112 -0.885650 6 Li dxx + 97 -0.853754 6 Li pz 126 0.854371 7 Li pz + 67 0.757054 5 Li py 125 -0.759755 7 Li py - Vector 67 Occ=0.000000D+00 E= 3.006249D-01 - MO Center= -2.7D-01, -3.0D-01, -4.9D-01, r^2= 1.6D+01 + Vector 67 Occ=0.000000D+00 E= 2.983844D-01 + MO Center= -2.7D-01, -3.2D-01, -4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 49.376172 1 Li s 73 -27.337705 5 Li s - 6 -14.336025 1 Li s 102 -12.943758 6 Li s - 131 -9.094690 7 Li s 65 7.937112 5 Li s - 7 -6.747911 1 Li px 8 -6.661866 1 Li py - 9 -6.339560 1 Li pz 15 4.669624 1 Li px + 14 49.614160 1 Li s 73 -24.301371 5 Li s + 102 -15.627988 6 Li s 6 -14.356370 1 Li s + 131 -9.684785 7 Li s 65 7.031492 5 Li s + 7 -6.738402 1 Li px 8 -6.609361 1 Li py + 9 -6.421660 1 Li pz 15 4.668919 1 Li px - Vector 68 Occ=0.000000D+00 E= 3.006320D-01 - MO Center= 4.7D-01, 7.5D-02, -3.8D-02, r^2= 1.6D+01 + Vector 68 Occ=0.000000D+00 E= 2.983895D-01 + MO Center= 5.0D-01, 4.1D-02, -2.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 41.503753 5 Li s 102 -37.246194 6 Li s - 131 -14.754920 7 Li s 65 -12.046718 5 Li s - 94 10.810779 6 Li s 14 10.497377 1 Li s - 68 -6.077523 5 Li pz 97 -5.572986 6 Li pz - 67 5.511051 5 Li py 66 5.007287 5 Li px + 73 41.737657 5 Li s 102 -39.086425 6 Li s + 65 -12.074692 5 Li s 94 11.307316 6 Li s + 131 -9.021725 7 Li s 14 6.370500 1 Li s + 68 -5.981516 5 Li pz 67 5.648528 5 Li py + 97 -5.667635 6 Li pz 96 5.334491 6 Li py - Vector 69 Occ=0.000000D+00 E= 3.006372D-01 - MO Center= -2.0D-01, 2.2D-01, 5.3D-01, r^2= 1.6D+01 + Vector 69 Occ=0.000000D+00 E= 2.983932D-01 + MO Center= -2.3D-01, 2.8D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 47.737541 7 Li s 102 -31.997645 6 Li s - 123 -13.852869 7 Li s 73 -10.391398 5 Li s - 94 9.285169 6 Li s 124 -6.598392 7 Li px - 125 6.485081 7 Li py 126 6.000715 7 Li pz - 14 -5.348511 1 Li s 95 -4.735655 6 Li px + 131 48.676227 7 Li s 102 -27.784447 6 Li s + 73 -14.526455 5 Li s 123 -14.079541 7 Li s + 94 8.036231 6 Li s 124 -6.676085 7 Li px + 125 6.499655 7 Li py 14 -6.365335 1 Li s + 126 6.212798 7 Li pz 132 4.697284 7 Li px - Vector 70 Occ=0.000000D+00 E= 3.488691D-01 - MO Center= 2.5D-01, 2.8D-01, 4.6D-01, r^2= 1.5D+01 + Vector 70 Occ=0.000000D+00 E= 3.478084D-01 + MO Center= 2.7D-01, 3.2D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.796807 6 Li pz 126 -5.797416 7 Li pz - 67 -4.710452 5 Li py 125 4.712029 7 Li py - 66 4.412588 5 Li px 95 -4.413808 6 Li px - 113 -3.105816 6 Li dxy 142 3.105395 7 Li dxy - 101 -2.809450 6 Li pz 130 2.809329 7 Li pz + 97 5.632348 6 Li pz 126 -5.632775 7 Li pz + 67 -4.979328 5 Li py 125 4.980264 7 Li py + 66 4.506178 5 Li px 95 -4.506892 6 Li px + 113 -3.016321 6 Li dxy 142 3.016061 7 Li dxy + 101 -2.732273 6 Li pz 130 2.732181 7 Li pz - Vector 71 Occ=0.000000D+00 E= 3.488693D-01 - MO Center= -4.4D-01, -6.9D-02, 3.5D-02, r^2= 1.5D+01 + Vector 71 Occ=0.000000D+00 E= 3.478086D-01 + MO Center= -5.0D-01, -4.4D-02, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 5.949209 1 Li px 124 -5.951583 7 Li px - 8 -4.245034 1 Li py 96 4.245318 6 Li py - 67 3.609119 5 Li py 125 -3.608720 7 Li py - 28 -3.187685 1 Li dyz 145 3.185940 7 Li dyz - 11 -2.883579 1 Li px 128 2.883179 7 Li px + 7 6.152996 1 Li px 124 -6.155127 7 Li px + 8 -3.888857 1 Li py 96 3.888786 6 Li py + 67 3.452280 5 Li py 125 -3.452283 7 Li py + 28 -3.295676 1 Li dyz 145 3.294087 7 Li dyz + 11 -2.985148 1 Li px 128 2.984883 7 Li px - Vector 72 Occ=0.000000D+00 E= 3.488695D-01 - MO Center= 1.9D-01, -2.1D-01, -5.0D-01, r^2= 1.5D+01 + Vector 72 Occ=0.000000D+00 E= 3.478087D-01 + MO Center= 2.3D-01, -2.8D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 6.019348 1 Li pz 68 -6.020687 5 Li pz - 8 -4.391931 1 Li py 96 4.393710 6 Li py - 66 -4.015665 5 Li px 95 4.017085 6 Li px - 25 -3.223866 1 Li dxy 84 3.222872 5 Li dxy - 13 -2.916977 1 Li pz 72 2.916783 5 Li pz + 9 5.832299 1 Li pz 68 -5.833508 5 Li pz + 8 -4.794056 1 Li py 96 4.794942 6 Li py + 66 -4.201651 5 Li px 95 4.202492 6 Li px + 25 -3.122991 1 Li dxy 84 3.122079 5 Li dxy + 13 -2.829156 1 Li pz 72 2.829066 5 Li pz - Vector 73 Occ=0.000000D+00 E= 3.596777D-01 - MO Center= -1.6D-01, -1.8D-01, -2.9D-01, r^2= 1.1D+01 + Vector 73 Occ=0.000000D+00 E= 3.588692D-01 + MO Center= -1.8D-01, -2.1D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 15.375201 1 Li s 10 -9.965043 1 Li s - 73 -8.500954 5 Li s 6 -6.275489 1 Li s - 69 5.509170 5 Li s 149 4.197663 8 H s - 102 -4.033814 6 Li s 7 -3.589085 1 Li px - 65 3.469551 5 Li s 8 -3.398640 1 Li py + 14 15.692465 1 Li s 10 -10.010691 1 Li s + 73 -7.680455 5 Li s 6 -6.350949 1 Li s + 102 -4.941620 6 Li s 69 4.898858 5 Li s + 149 4.207344 8 H s 7 -3.611268 1 Li px + 8 -3.317321 1 Li py 98 3.153736 6 Li s - Vector 74 Occ=0.000000D+00 E= 3.596848D-01 - MO Center= 2.7D-01, 4.4D-02, -2.3D-02, r^2= 1.1D+01 + Vector 74 Occ=0.000000D+00 E= 3.588745D-01 + MO Center= 3.2D-01, 2.6D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 12.927895 5 Li s 102 -11.588874 6 Li s - 69 -8.379216 5 Li s 98 7.510916 6 Li s - 65 -5.276623 5 Li s 94 4.729964 6 Li s - 131 -4.597112 7 Li s 68 -3.903676 5 Li pz - 97 -3.767363 6 Li pz 32 3.527511 2 H s + 73 13.202186 5 Li s 102 -12.357879 6 Li s + 69 -8.422688 5 Li s 98 7.883344 6 Li s + 65 -5.343309 5 Li s 94 5.001258 6 Li s + 68 -3.748872 5 Li pz 97 -3.662982 6 Li pz + 32 3.538361 2 H s 42 -3.311762 3 H s - Vector 75 Occ=0.000000D+00 E= 3.596901D-01 - MO Center= -1.2D-01, 1.3D-01, 3.1D-01, r^2= 1.1D+01 + Vector 75 Occ=0.000000D+00 E= 3.588782D-01 + MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 14.858179 7 Li s 102 -9.967035 6 Li s - 127 -9.630160 7 Li s 98 6.459844 6 Li s - 123 -6.064348 7 Li s 52 4.052330 4 H s - 94 4.067868 6 Li s 124 -3.634774 7 Li px - 125 3.389121 7 Li py 73 -3.233384 5 Li s + 131 15.391121 7 Li s 127 -9.818975 7 Li s + 102 -8.791192 6 Li s 123 -6.229060 7 Li s + 98 5.607899 6 Li s 73 -4.594337 5 Li s + 52 4.123628 4 H s 124 -3.693973 7 Li px + 94 3.557588 6 Li s 125 3.294332 7 Li py - Vector 76 Occ=0.000000D+00 E= 3.727959D-01 - MO Center= -4.4D-06, -1.4D-05, -2.4D-05, r^2= 9.2D+00 + Vector 76 Occ=0.000000D+00 E= 3.723272D-01 + MO Center= -1.4D-06, -1.2D-05, -1.3D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.115662 1 Li dzz 88 1.115597 5 Li dzz - 117 1.115419 6 Li dzz 146 1.115389 7 Li dzz - 27 -1.012439 1 Li dyy 86 -1.012360 5 Li dyy - 115 -1.012381 6 Li dyy 144 -1.012216 7 Li dyy - 9 0.521955 1 Li pz 68 0.522225 5 Li pz + 27 1.148340 1 Li dyy 86 1.148290 5 Li dyy + 115 1.148390 6 Li dyy 144 1.148213 7 Li dyy + 29 -0.965187 1 Li dzz 88 -0.965085 5 Li dzz + 117 -0.965065 6 Li dzz 146 -0.965059 7 Li dzz + 8 0.539306 1 Li py 67 -0.538850 5 Li py - Vector 77 Occ=0.000000D+00 E= 3.727959D-01 - MO Center= -3.2D-06, -1.4D-05, -2.9D-05, r^2= 9.2D+00 + Vector 77 Occ=0.000000D+00 E= 3.723272D-01 + MO Center= -4.0D-06, -1.3D-05, -2.3D-05, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.228552 1 Li dxx 83 1.228511 5 Li dxx - 112 1.228503 6 Li dxx 141 1.228530 7 Li dxx - 27 -0.703569 1 Li dyy 86 -0.703473 5 Li dyy - 115 -0.703720 6 Li dyy 144 -0.703669 7 Li dyy - 7 0.574253 1 Li px 66 -0.574322 5 Li px + 24 1.220227 1 Li dxx 83 1.220194 5 Li dxx + 112 1.220118 6 Li dxx 141 1.220167 7 Li dxx + 29 -0.768826 1 Li dzz 88 -0.768873 5 Li dzz + 117 -0.768613 6 Li dzz 146 -0.768697 7 Li dzz + 7 0.572731 1 Li px 66 -0.572758 5 Li px - Vector 78 Occ=0.000000D+00 E= 3.954500D-01 - MO Center= 2.5D-01, -2.8D-01, -6.7D-01, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 3.948704D-01 + MO Center= 3.1D-01, -3.8D-01, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 20.458372 7 Li s 102 -13.723372 6 Li s - 127 10.339768 7 Li s 52 10.165444 4 H s - 98 -6.936255 6 Li s 42 -6.819104 3 H s - 73 -4.450619 5 Li s 53 -3.794633 4 H s - 97 2.888640 6 Li pz 7 -2.854337 1 Li px + 131 21.218592 7 Li s 102 -12.117138 6 Li s + 127 10.537302 7 Li s 52 10.450737 4 H s + 73 -6.330279 5 Li s 98 -6.018137 6 Li s + 42 -5.968463 3 H s 53 -3.899794 4 H s + 69 -3.144080 5 Li s 32 -3.118082 2 H s - Vector 79 Occ=0.000000D+00 E= 3.954547D-01 - MO Center= -5.9D-01, -9.5D-02, 4.9D-02, r^2= 1.2D+01 + Vector 79 Occ=0.000000D+00 E= 3.948737D-01 + MO Center= -6.8D-01, -5.5D-02, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 17.807366 5 Li s 102 -15.957888 6 Li s - 69 9.001659 5 Li s 32 8.847760 2 H s - 98 -8.066780 6 Li s 42 -7.929066 3 H s - 131 -6.330256 7 Li s 14 4.480767 1 Li s - 33 -3.303234 2 H s 127 -3.200026 7 Li s + 73 18.206710 5 Li s 102 -17.035042 6 Li s + 69 9.042689 5 Li s 32 8.966925 2 H s + 98 -8.461220 6 Li s 42 -8.390343 3 H s + 131 -3.935397 7 Li s 33 -3.346399 2 H s + 43 3.131101 3 H s 14 2.763724 1 Li s - Vector 80 Occ=0.000000D+00 E= 3.954611D-01 - MO Center= 3.4D-01, 3.8D-01, 6.2D-01, r^2= 1.2D+01 + Vector 80 Occ=0.000000D+00 E= 3.948784D-01 + MO Center= 3.7D-01, 4.3D-01, 5.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 21.181134 1 Li s 73 -11.705566 5 Li s - 10 10.709994 1 Li s 149 10.523694 8 H s - 69 -5.918899 5 Li s 32 -5.816131 2 H s - 102 -5.562705 6 Li s 131 -3.912876 7 Li s - 150 -3.929261 8 H s 68 -2.982430 5 Li pz + 14 21.639847 1 Li s 10 10.750372 1 Li s + 149 10.657829 8 H s 73 -10.585113 5 Li s + 102 -6.825311 6 Li s 69 -5.258930 5 Li s + 32 -5.213747 2 H s 131 -4.229434 7 Li s + 150 -3.977762 8 H s 98 -3.389328 6 Li s - Vector 81 Occ=0.000000D+00 E= 4.362866D-01 - MO Center= 1.6D-07, 1.0D-06, 2.1D-06, r^2= 1.2D+01 + Vector 81 Occ=0.000000D+00 E= 4.350541D-01 + MO Center= 1.6D-07, 1.2D-06, 1.8D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.195263 1 Li s 65 3.195272 5 Li s - 94 3.195281 6 Li s 123 3.195287 7 Li s - 24 -1.549610 1 Li dxx 27 -1.549619 1 Li dyy - 29 -1.549627 1 Li dzz 83 -1.549609 5 Li dxx - 86 -1.549602 5 Li dyy 88 -1.549632 5 Li dzz + 6 3.210131 1 Li s 65 3.210142 5 Li s + 94 3.210146 6 Li s 123 3.210154 7 Li s + 24 -1.555365 1 Li dxx 27 -1.555374 1 Li dyy + 29 -1.555377 1 Li dzz 83 -1.555366 5 Li dxx + 86 -1.555359 5 Li dyy 88 -1.555382 5 Li dzz - Vector 82 Occ=0.000000D+00 E= 4.599739D-01 - MO Center= -1.4D-06, 3.9D-06, 1.3D-05, r^2= 9.4D+00 + Vector 82 Occ=0.000000D+00 E= 4.596336D-01 + MO Center= -5.1D-07, 6.0D-06, 6.2D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.470164 1 Li px 66 -1.470194 5 Li px - 95 -1.470232 6 Li px 124 1.470266 7 Li px - 24 1.226140 1 Li dxx 83 1.226131 5 Li dxx - 112 1.226113 6 Li dxx 141 1.226083 7 Li dxx - 8 -0.885583 1 Li py 67 0.885584 5 Li py + 7 1.465817 1 Li px 66 -1.465847 5 Li px + 95 -1.465881 6 Li px 124 1.465907 7 Li px + 24 1.223155 1 Li dxx 83 1.223159 5 Li dxx + 112 1.223116 6 Li dxx 141 1.223089 7 Li dxx + 9 -0.908506 1 Li pz 68 -0.908530 5 Li pz - Vector 83 Occ=0.000000D+00 E= 4.599739D-01 - MO Center= 2.5D-06, 3.6D-07, -4.9D-06, r^2= 9.4D+00 + Vector 83 Occ=0.000000D+00 E= 4.596336D-01 + MO Center= 1.3D-06, -2.4D-06, -8.0D-07, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.360105 1 Li pz 68 1.360156 5 Li pz - 97 -1.360112 6 Li pz 126 -1.360130 7 Li pz - 8 -1.186335 1 Li py 67 1.186330 5 Li py - 96 -1.186385 6 Li py 125 1.186387 7 Li py - 29 1.134292 1 Li dzz 88 1.134246 5 Li dzz + 8 1.370849 1 Li py 67 -1.370832 5 Li py + 96 1.370860 6 Li py 125 -1.370872 7 Li py + 9 -1.168080 1 Li pz 68 -1.168128 5 Li pz + 97 1.168086 6 Li pz 126 1.168090 7 Li pz + 27 1.143827 1 Li dyy 86 1.143896 5 Li dyy - Vector 84 Occ=0.000000D+00 E= 4.821053D-01 - MO Center= -3.7D-04, -4.4D-04, -7.2D-04, r^2= 7.9D+00 + Vector 84 Occ=0.000000D+00 E= 4.817688D-01 + MO Center= -3.0D-03, -3.5D-03, -4.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.855249 1 Li s 14 -2.248780 1 Li s - 65 -2.126714 5 Li s 124 1.541813 7 Li px - 95 1.462315 6 Li px 66 1.411153 5 Li px - 96 1.411417 6 Li py 7 1.331634 1 Li px - 125 1.331860 7 Li py 67 1.266903 5 Li py + 6 3.876564 1 Li s 14 -2.252228 1 Li s + 65 -1.893921 5 Li s 124 1.532698 7 Li px + 95 1.447489 6 Li px 66 1.418637 5 Li px + 7 1.333390 1 Li px 96 1.329686 6 Li py + 125 1.244387 7 Li py 94 -1.222998 6 Li s - Vector 85 Occ=0.000000D+00 E= 4.821081D-01 - MO Center= 6.2D-04, 7.2D-05, -8.6D-05, r^2= 7.9D+00 + Vector 85 Occ=0.000000D+00 E= 4.817709D-01 + MO Center= 5.4D-03, 4.2D-04, -3.2D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 3.242121 5 Li s 94 -2.904914 6 Li s - 9 1.909968 1 Li pz 73 -1.888851 5 Li s - 126 1.894372 7 Li pz 97 1.813638 6 Li pz - 68 1.798143 5 Li pz 102 1.692282 6 Li s - 25 -1.358048 1 Li dxy 142 -1.320578 7 Li dxy + 65 3.260550 5 Li s 94 -3.054010 6 Li s + 73 -1.892727 5 Li s 9 1.785033 1 Li pz + 102 1.772627 6 Li s 126 1.776099 7 Li pz + 97 1.674895 6 Li pz 68 1.666026 5 Li pz + 25 -1.292893 1 Li dxy 142 -1.269680 7 Li dxy - Vector 86 Occ=0.000000D+00 E= 4.821101D-01 - MO Center= -2.7D-04, 2.8D-04, 6.5D-04, r^2= 7.9D+00 + Vector 86 Occ=0.000000D+00 E= 4.817723D-01 + MO Center= -2.5D-03, 3.0D-03, 4.9D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.723912 7 Li s 94 -2.495693 6 Li s - 131 -2.167479 7 Li s 7 1.608488 1 Li px - 66 1.551998 5 Li px 95 1.474625 6 Li px - 102 1.452544 6 Li s 67 -1.435719 5 Li py - 124 1.418169 7 Li px 8 -1.379289 1 Li py + 123 3.801599 7 Li s 131 -2.205266 7 Li s + 94 -2.166679 6 Li s 7 1.612450 1 Li px + 66 1.542169 5 Li px 95 1.498011 6 Li px + 124 1.427775 7 Li px 67 -1.330045 5 Li py + 8 -1.259811 1 Li py 102 1.256694 6 Li s - Vector 87 Occ=0.000000D+00 E= 5.191029D-01 - MO Center= -1.5D-01, 1.7D-01, 4.1D-01, r^2= 8.4D+00 + Vector 87 Occ=0.000000D+00 E= 5.180763D-01 + MO Center= -1.9D-01, 2.3D-01, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.897856 7 Li s 98 -6.668142 6 Li s - 52 -5.361474 4 H s 42 3.611971 3 H s - 126 3.302708 7 Li pz 125 3.219652 7 Li py - 124 -3.200689 7 Li px 146 -3.017542 7 Li dzz - 53 2.984840 4 H s 144 -2.774627 7 Li dyy + 127 10.163174 7 Li s 98 -5.859775 6 Li s + 52 -5.505647 4 H s 126 3.377696 7 Li pz + 125 3.320778 7 Li py 124 -3.286739 7 Li px + 42 3.174332 3 H s 146 -3.055422 7 Li dzz + 53 3.022200 4 H s 69 -3.005847 5 Li s + + Vector 88 Occ=0.000000D+00 E= 5.180767D-01 + MO Center= 4.1D-01, 3.5D-02, -2.3D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.724451 5 Li s 98 -8.156547 6 Li s + 32 -4.726531 2 H s 42 4.418833 3 H s + 66 2.962042 5 Li px 67 2.838097 5 Li py + 83 -2.792419 5 Li dxx 95 -2.791151 6 Li px + 68 -2.771801 5 Li pz 112 2.670200 6 Li dxx + + Vector 89 Occ=0.000000D+00 E= 5.180772D-01 + MO Center= -2.3D-01, -2.7D-01, -3.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.375696 1 Li s 149 -5.621524 8 H s + 69 -5.108586 5 Li s 9 -3.431151 1 Li pz + 8 -3.393522 1 Li py 7 -3.369937 1 Li px + 98 -3.222764 6 Li s 29 -3.072182 1 Li dzz + 150 3.086032 8 H s 27 -2.969997 1 Li dyy + + Vector 90 Occ=0.000000D+00 E= 5.718128D-01 + MO Center= 2.4D-01, 2.8D-01, 3.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 22.693202 1 Li s 73 -11.242782 5 Li s + 102 -6.996916 6 Li s 131 -4.453512 7 Li s + 149 -3.661884 8 H s 150 -3.514807 8 H s + 68 2.379522 5 Li pz 88 2.220474 5 Li dzz + 15 2.195368 1 Li px 96 2.158848 6 Li py + + Vector 91 Occ=0.000000D+00 E= 5.718133D-01 + MO Center= -4.4D-01, -3.6D-02, 2.4D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 19.072307 5 Li s 102 -17.853214 6 Li s + 131 -4.316167 7 Li s 14 3.097070 1 Li s + 32 -3.076364 2 H s 33 -2.953051 2 H s + 42 2.879880 3 H s 43 2.763881 3 H s + 95 -2.436125 6 Li px 66 2.403132 5 Li px + + Vector 92 Occ=0.000000D+00 E= 5.718137D-01 + MO Center= 2.0D-01, -2.5D-01, -4.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 22.244577 7 Li s 102 -12.860292 6 Li s + 73 -6.542948 5 Li s 52 -3.587180 4 H s + 53 -3.443042 4 H s 14 -2.841331 1 Li s + 97 -2.426703 6 Li pz 117 2.250590 6 Li dzz + 132 2.204474 7 Li px 126 2.172720 7 Li pz + + Vector 93 Occ=0.000000D+00 E= 5.811673D-01 + MO Center= 1.9D-01, 2.1D-01, 2.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 3.490264 6 Li pz 126 -3.490311 7 Li pz + 67 -3.066101 5 Li py 125 3.066182 7 Li py + 66 2.831697 5 Li px 95 -2.831824 6 Li px + 113 -2.658556 6 Li dxy 142 2.658518 7 Li dxy + 85 2.335415 5 Li dxz 143 -2.335370 7 Li dxz + + Vector 94 Occ=0.000000D+00 E= 5.811675D-01 + MO Center= -3.3D-01, -2.6D-02, 1.8D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.816986 1 Li px 124 -3.817193 7 Li px + 28 -2.907365 1 Li dyz 145 2.907309 7 Li dyz + 8 -2.396391 1 Li py 96 2.396450 6 Li py + 67 2.152605 5 Li py 125 -2.152738 7 Li py + 26 1.825191 1 Li dxz 114 -1.825156 6 Li dxz + + Vector 95 Occ=0.000000D+00 E= 5.811676D-01 + MO Center= 1.5D-01, -1.9D-01, -3.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.614205 1 Li pz 68 -3.614277 5 Li pz + 8 -2.993136 1 Li py 96 2.993299 6 Li py + 25 -2.752754 1 Li dxy 84 2.752734 5 Li dxy + 66 -2.565286 5 Li px 95 2.565303 6 Li px + 26 2.279858 1 Li dxz 114 -2.279773 6 Li dxz + + Vector 96 Occ=0.000000D+00 E= 5.872445D-01 + MO Center= -1.2D-05, -4.5D-05, -6.4D-05, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.698119 2 H s 43 8.698200 3 H s + 53 8.698342 4 H s 150 8.697876 8 H s + 10 -5.823689 1 Li s 69 -5.823842 5 Li s + 98 -5.823891 6 Li s 127 -5.823974 7 Li s + 32 -4.378976 2 H s 42 -4.378859 3 H s + + Vector 97 Occ=0.000000D+00 E= 6.654139D-01 + MO Center= -3.7D-01, -4.4D-01, -5.9D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 33.043781 1 Li s 73 -16.175672 5 Li s + 6 -12.692167 1 Li s 102 -10.410271 6 Li s + 7 -7.098286 1 Li px 8 -6.888014 1 Li py + 9 -6.582042 1 Li pz 131 -6.457827 7 Li s + 65 6.212853 5 Li s 66 -4.194957 5 Li px + + Vector 98 Occ=0.000000D+00 E= 6.654205D-01 + MO Center= 6.9D-01, 5.6D-02, -3.8D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 27.798678 5 Li s 102 -26.025041 6 Li s + 65 -10.676622 5 Li s 94 9.995148 6 Li s + 68 -6.483525 5 Li pz 97 -6.178517 6 Li pz + 131 -6.008415 7 Li s 67 5.940357 5 Li py + 96 5.634667 6 Li py 66 4.877689 5 Li px + + Vector 99 Occ=0.000000D+00 E= 6.654253D-01 + MO Center= -3.1D-01, 3.8D-01, 6.3D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 32.411368 7 Li s 102 -18.505233 6 Li s + 123 -12.447193 7 Li s 73 -9.674504 5 Li s + 94 7.106374 6 Li s 124 -7.071954 7 Li px + 125 6.783463 7 Li py 126 6.314921 7 Li pz + 95 -4.679378 6 Li px 96 4.390594 6 Li py + + Vector 100 Occ=0.000000D+00 E= 9.485664D-01 + MO Center= -1.2D-02, -1.8D-02, -2.3D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.189494 6 Li pz 126 -1.189464 7 Li pz + 67 -1.076932 5 Li py 125 1.076897 7 Li py + 66 0.873945 5 Li px 95 -0.873899 6 Li px + 117 -0.808453 6 Li dzz 146 0.808428 7 Li dzz + 86 0.731942 5 Li dyy 144 -0.731940 7 Li dyy + + Vector 101 Occ=0.000000D+00 E= 9.485665D-01 + MO Center= 1.4D-02, 1.7D-02, -4.8D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.144889 1 Li py 96 1.144849 6 Li py + 7 1.098578 1 Li px 124 -1.098535 7 Li px + 27 -0.778166 1 Li dyy 115 0.778096 6 Li dyy + 24 0.746631 1 Li dxx 141 -0.746666 7 Li dxx + 66 -0.606880 5 Li px 95 0.607003 6 Li px + + Vector 102 Occ=0.000000D+00 E= 9.485665D-01 + MO Center= -1.5D-03, 1.0D-03, 2.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.304820 1 Li pz 68 -1.304771 5 Li pz + 29 0.886826 1 Li dzz 88 -0.886830 5 Li dzz + 66 -0.783475 5 Li px 95 0.783401 6 Li px + 7 -0.725579 1 Li px 124 0.725470 7 Li px + 8 -0.579310 1 Li py 96 0.579263 6 Li py + + Vector 103 Occ=0.000000D+00 E= 9.559251D-01 + MO Center= 6.4D-08, 2.9D-07, 5.0D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.630900 1 Li s 65 3.630837 5 Li s + 94 3.630813 6 Li s 123 3.630772 7 Li s + 24 -1.508203 1 Li dxx 27 -1.508161 1 Li dyy + 29 -1.508198 1 Li dzz 83 -1.508206 5 Li dxx + 86 -1.508193 5 Li dyy 88 -1.508177 5 Li dzz + + Vector 104 Occ=0.000000D+00 E= 9.824378D-01 + MO Center= 9.3D-02, -1.1D-01, -1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.077321 7 Li s 127 6.370768 7 Li s + 52 5.269452 4 H s 102 -4.046079 6 Li s + 98 -3.642344 6 Li s 42 -3.012674 3 H s + 123 2.119084 7 Li s 73 -2.083678 5 Li s + 69 -1.875775 5 Li s 53 -1.607862 4 H s + + Vector 105 Occ=0.000000D+00 E= 9.824387D-01 + MO Center= -2.0D-01, -1.8D-02, 1.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.079745 5 Li s 102 -5.668602 6 Li s + 69 5.472746 5 Li s 98 -5.102797 6 Li s + 32 4.526635 2 H s 42 -4.220677 3 H s + 65 1.820395 5 Li s 94 -1.697387 6 Li s + 33 -1.381219 2 H s 131 -1.327990 7 Li s + + Vector 106 Occ=0.000000D+00 E= 9.824399D-01 + MO Center= 1.1D-01, 1.3D-01, 1.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.213785 1 Li s 10 6.493719 1 Li s + 149 5.371099 8 H s 73 -3.531385 5 Li s + 69 -3.179019 5 Li s 32 -2.629487 2 H s + 102 -2.295949 6 Li s 6 2.160104 1 Li s + 98 -2.066363 6 Li s 42 -1.709140 3 H s + + Vector 107 Occ=0.000000D+00 E= 9.998335D-01 + MO Center= -7.3D-08, 1.3D-07, -4.9D-08, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.584508 1 Li dyy 86 0.584506 5 Li dyy + 115 0.584506 6 Li dyy 144 0.584517 7 Li dyy + 20 0.571006 1 Li dxz 79 -0.571009 5 Li dxz + 108 0.571007 6 Li dxz 137 -0.571006 7 Li dxz + 29 -0.510198 1 Li dzz 88 -0.510211 5 Li dzz + + Vector 108 Occ=0.000000D+00 E= 9.998335D-01 + MO Center= 5.6D-08, 1.6D-07, 5.0D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.632023 1 Li dxx 83 0.632030 5 Li dxx + 112 0.632039 6 Li dxx 141 0.632042 7 Li dxx + 22 0.617436 1 Li dyz 81 -0.617435 5 Li dyz + 110 -0.617433 6 Li dyz 139 0.617431 7 Li dyz + 28 -0.474530 1 Li dyz 87 0.474528 5 Li dyz + + Vector 109 Occ=0.000000D+00 E= 1.094237D+00 + MO Center= 5.8D-08, 2.7D-07, 3.3D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.585336 1 Li dxx 83 0.585338 5 Li dxx + 112 0.585343 6 Li dxx 141 0.585346 7 Li dxx + 7 0.529564 1 Li px 66 -0.529567 5 Li px + 95 -0.529586 6 Li px 124 0.529602 7 Li px + 22 -0.452479 1 Li dyz 81 0.452481 5 Li dyz + + Vector 110 Occ=0.000000D+00 E= 1.094237D+00 + MO Center= 9.2D-08, 1.3D-07, 3.1D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.534339 1 Li dyy 86 0.534334 5 Li dyy + 115 0.534340 6 Li dyy 144 0.534341 7 Li dyy + 8 0.483446 1 Li py 67 -0.483415 5 Li py + 96 0.483444 6 Li py 125 -0.483439 7 Li py + 29 -0.479499 1 Li dzz 88 -0.479506 5 Li dzz + + Vector 111 Occ=0.000000D+00 E= 1.111474D+00 + MO Center= -2.0D-02, 2.5D-02, 4.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.617576 7 Li s 102 -2.624101 6 Li s + 53 -1.836768 4 H s 73 -1.420501 5 Li s + 52 1.178174 4 H s 43 1.043852 3 H s + 123 0.673616 7 Li s 42 -0.669558 3 H s + 22 -0.659856 1 Li dyz 145 0.655070 7 Li dyz + + Vector 112 Occ=0.000000D+00 E= 1.111474D+00 + MO Center= 4.5D-02, 4.2D-03, -3.0D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.998021 5 Li s 102 -3.696250 6 Li s + 33 -1.590301 2 H s 43 1.470286 3 H s + 32 1.020094 2 H s 42 -0.943115 3 H s + 131 -0.807824 7 Li s 84 0.713868 5 Li dxy + 113 0.709743 6 Li dxy 19 -0.696907 1 Li dxy + + Vector 113 Occ=0.000000D+00 E= 1.111474D+00 + MO Center= -2.5D-02, -2.9D-02, -3.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.725794 1 Li s 73 -2.216875 5 Li s + 150 -1.879780 8 H s 102 -1.538844 6 Li s + 149 1.205806 8 H s 131 -0.970076 7 Li s + 33 0.881815 2 H s 6 0.689442 1 Li s + 139 -0.627182 7 Li dyz 28 0.614213 1 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.244430D+00 + MO Center= 3.3D-02, 4.1D-02, 4.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.420553 1 Li s 73 -3.329575 5 Li s + 102 -2.671069 6 Li s 149 2.272177 8 H s + 10 -2.247027 1 Li s 131 -1.419908 7 Li s + 6 -1.203534 1 Li s 32 -1.019497 2 H s + 69 1.008175 5 Li s 150 -0.968198 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.244431D+00 + MO Center= -6.2D-02, -3.7D-03, 2.9D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.257315 5 Li s 102 -5.932827 6 Li s + 32 1.915860 2 H s 69 -1.894631 5 Li s + 42 -1.816465 3 H s 98 1.796296 6 Li s + 65 -1.014848 5 Li s 94 0.962201 6 Li s + 84 -0.835157 5 Li dxy 131 -0.836582 7 Li s + + Vector 116 Occ=0.000000D+00 E= 1.244431D+00 + MO Center= 2.9D-02, -3.7D-02, -5.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 7.333215 7 Li s 102 -3.762186 6 Li s + 73 -2.498825 5 Li s 52 2.245126 4 H s + 127 -2.220187 7 Li s 123 -1.189306 7 Li s + 42 -1.151797 3 H s 98 1.138990 6 Li s + 14 -1.072206 1 Li s 53 -0.956698 4 H s + + Vector 117 Occ=0.000000D+00 E= 1.335711D+00 + MO Center= -2.8D-07, -1.6D-06, -2.4D-06, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.363685 2 H s 43 3.363683 3 H s + 53 3.363679 4 H s 150 3.363689 8 H s + 32 -2.804329 2 H s 42 -2.804324 3 H s + 52 -2.804315 4 H s 149 -2.804342 8 H s + 6 2.708217 1 Li s 65 2.708220 5 Li s + + Vector 118 Occ=0.000000D+00 E= 1.354011D+00 + MO Center= 1.2D-01, 1.3D-01, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.588489 6 Li pz 126 -1.588492 7 Li pz + 67 -1.427515 5 Li py 125 1.427518 7 Li py + 66 1.335215 5 Li px 95 -1.335220 6 Li px + 113 -1.025399 6 Li dxy 142 1.025400 7 Li dxy + 85 0.921494 5 Li dxz 143 -0.921499 7 Li dxz + + Vector 119 Occ=0.000000D+00 E= 1.354011D+00 + MO Center= -1.7D-01, -7.0D-02, 3.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.687720 1 Li px 124 -1.687726 7 Li px + 8 -1.338111 1 Li py 96 1.338119 6 Li py + 28 -1.089455 1 Li dyz 145 1.089471 7 Li dyz + 26 0.863792 1 Li dxz 114 -0.863788 6 Li dxz + 67 0.856318 5 Li py 125 -0.856325 7 Li py + + Vector 120 Occ=0.000000D+00 E= 1.354011D+00 + MO Center= 5.5D-02, -6.0D-02, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.757971 1 Li pz 68 -1.757973 5 Li pz + 8 -1.168978 1 Li py 96 1.168988 6 Li py + 25 -1.134812 1 Li dxy 84 1.134823 5 Li dxy + 66 -1.087054 5 Li px 95 1.087054 6 Li px + 19 0.884919 1 Li dxy 78 -0.884923 5 Li dxy + + Vector 121 Occ=0.000000D+00 E= 1.385273D+00 + MO Center= 1.6D-06, -1.4D-05, -9.0D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.521603 2 H py 48 0.521554 3 H py + 58 -0.521632 4 H py 155 0.521554 8 H py + 21 0.510249 1 Li dyy 80 0.510067 5 Li dyy + 109 0.510252 6 Li dyy 138 0.510249 7 Li dyy + 39 -0.455772 2 H pz 49 0.455807 3 H pz + + Vector 122 Occ=0.000000D+00 E= 1.385273D+00 + MO Center= -5.5D-06, -1.5D-06, -1.4D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.564284 2 H px 47 -0.564307 3 H px + 57 0.564291 4 H px 154 0.564253 8 H px + 18 0.551865 1 Li dxx 77 0.551881 5 Li dxx + 106 0.552026 6 Li dxx 135 0.552110 7 Li dxx + 39 -0.339072 2 H pz 49 0.339194 3 H pz + + Vector 123 Occ=0.000000D+00 E= 1.386483D+00 + MO Center= -2.3D-01, -2.7D-01, -3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.915669 1 Li s 14 -7.197626 1 Li s + 65 -5.379460 5 Li s 73 3.547125 5 Li s + 10 3.494588 1 Li s 94 -3.400713 6 Li s + 29 -2.247516 1 Li dzz 102 2.242168 6 Li s + 27 -2.159225 1 Li dyy 123 -2.135801 7 Li s + + Vector 124 Occ=0.000000D+00 E= 1.386485D+00 + MO Center= 4.3D-01, 3.4D-02, -2.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.172358 5 Li s 94 -8.597154 6 Li s + 73 -6.048061 5 Li s 102 5.668803 6 Li s + 69 2.936542 5 Li s 98 -2.752343 6 Li s + 83 -2.070434 5 Li dxx 123 -2.021699 7 Li s + 112 1.990292 6 Li dxx 86 -1.777089 5 Li dyy + + Vector 125 Occ=0.000000D+00 E= 1.386485D+00 + MO Center= -1.9D-01, 2.4D-01, 4.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.701496 7 Li s 131 -7.056324 7 Li s + 94 -6.139369 6 Li s 102 4.048279 6 Li s + 127 3.426103 7 Li s 65 -3.177293 5 Li s + 146 -2.242011 7 Li dzz 144 -2.109869 7 Li dyy + 73 2.095116 5 Li s 141 -2.029896 7 Li dxx + + Vector 126 Occ=0.000000D+00 E= 1.484957D+00 + MO Center= 1.8D-01, 2.0D-01, 2.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.027706 6 Li pz 126 -1.027701 7 Li pz + 113 -0.914123 6 Li dxy 142 0.914124 7 Li dxy + 67 -0.905670 5 Li py 125 0.905657 7 Li py + 66 0.854453 5 Li px 95 -0.854442 6 Li px + 85 0.805584 5 Li dxz 143 -0.805586 7 Li dxz + + Vector 127 Occ=0.000000D+00 E= 1.484957D+00 + MO Center= -2.9D-01, -6.0D-02, 3.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.113013 1 Li px 124 -1.112981 7 Li px + 28 -0.990001 1 Li dyz 145 0.990008 7 Li dyz + 8 -0.779232 1 Li py 96 0.779234 6 Li py + 18 -0.695469 1 Li dxx 26 0.693136 1 Li dxz + 114 -0.693136 6 Li dxz 135 0.695465 7 Li dxx + + Vector 128 Occ=0.000000D+00 E= 1.484957D+00 + MO Center= 1.1D-01, -1.4D-01, -3.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.101360 1 Li pz 68 -1.101340 5 Li pz + 25 -0.979654 1 Li dxy 84 0.979658 5 Li dxy + 8 -0.830532 1 Li py 96 0.830519 6 Li py + 26 0.738747 1 Li dxz 114 -0.738750 6 Li dxz + 66 -0.723965 5 Li px 95 0.723948 6 Li px + + Vector 129 Occ=0.000000D+00 E= 1.529424D+00 + MO Center= -1.3D-06, -5.1D-06, -7.4D-06, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.721825 1 Li s 65 13.721714 5 Li s + 94 13.721677 6 Li s 123 13.721612 7 Li s + 24 -4.639366 1 Li dxx 27 -4.639366 1 Li dyy + 29 -4.639364 1 Li dzz 83 -4.639334 5 Li dxx + 86 -4.639336 5 Li dyy 88 -4.639331 5 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.543071D+00 + MO Center= 2.4D-01, 2.8D-01, 3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 13.685738 1 Li s 6 7.360993 1 Li s + 73 -6.652168 5 Li s 102 -4.283541 6 Li s + 65 -3.578017 5 Li s 29 -2.918667 1 Li dzz + 27 -2.836117 1 Li dyy 24 -2.782662 1 Li dxx + 131 -2.750031 7 Li s 94 -2.304030 6 Li s + + Vector 131 Occ=0.000000D+00 E= 1.543071D+00 + MO Center= -4.4D-01, -3.2D-02, 2.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 11.481320 5 Li s 102 -10.820189 6 Li s + 65 6.174933 5 Li s 94 -5.819401 6 Li s + 83 -2.630993 5 Li dxx 112 2.524261 6 Li dxx + 131 -2.377443 7 Li s 86 -2.336756 5 Li dyy + 88 -2.194093 5 Li dzz 115 2.183942 6 Li dyy + + Vector 132 Occ=0.000000D+00 E= 1.543071D+00 + MO Center= 2.0D-01, -2.5D-01, -4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 13.413497 7 Li s 102 -7.595992 6 Li s + 123 7.213813 7 Li s 73 -4.128560 5 Li s + 94 -4.085081 6 Li s 146 -2.897815 7 Li dzz + 144 -2.776980 7 Li dyy 141 -2.691967 7 Li dxx + 65 -2.220304 5 Li s 53 -2.068533 4 H s + + Vector 133 Occ=0.000000D+00 E= 1.663580D+00 + MO Center= -2.5D-05, -1.1D-04, -1.6D-04, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.472421 1 Li s 65 9.468742 5 Li s + 94 9.467368 6 Li s 123 9.465007 7 Li s + 24 -3.293176 1 Li dxx 27 -3.293168 1 Li dyy + 29 -3.293167 1 Li dzz 83 -3.291269 5 Li dxx + 86 -3.291274 5 Li dyy 88 -3.291256 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 1.670570D+00 + MO Center= -4.6D-01, -5.4D-01, -7.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 18.986994 1 Li s 6 14.863641 1 Li s + 73 -9.317180 5 Li s 24 -8.090342 1 Li dxx + 27 -8.092546 1 Li dyy 29 -8.095820 1 Li dzz + 65 -7.296830 5 Li s 102 -5.964989 6 Li s + 94 -4.672573 6 Li s 88 3.987845 5 Li dzz + + Vector 135 Occ=0.000000D+00 E= 1.670571D+00 + MO Center= 8.4D-01, 6.7D-02, -4.6D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 15.965420 5 Li s 102 -14.957432 6 Li s + 65 12.498247 5 Li s 94 -11.710947 6 Li s + 83 -6.814320 5 Li dxx 86 -6.803098 5 Li dyy + 88 -6.797300 5 Li dzz 112 6.386596 6 Li dxx + 115 6.373393 6 Li dyy 117 6.367607 6 Li dzz + + Vector 136 Occ=0.000000D+00 E= 1.670572D+00 + MO Center= -3.8D-01, 4.7D-01, 7.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 18.622480 7 Li s 123 14.580116 7 Li s + 102 -10.640212 6 Li s 94 -8.328157 6 Li s + 141 -7.934256 7 Li dxx 144 -7.937307 7 Li dyy + 146 -7.942282 7 Li dzz 73 -5.549888 5 Li s + 117 4.549345 6 Li dzz 112 4.525729 6 Li dxx + + Vector 137 Occ=0.000000D+00 E= 2.913915D+00 + MO Center= 4.3D-07, 1.5D-06, 3.4D-07, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.494658 2 H s 43 2.494660 3 H s + 53 2.494660 4 H s 150 2.494657 8 H s + 10 -1.857373 1 Li s 69 -1.857385 5 Li s + 98 -1.857391 6 Li s 127 -1.857398 7 Li s + 6 1.622345 1 Li s 65 1.622341 5 Li s + + Vector 138 Occ=0.000000D+00 E= 2.958385D+00 + MO Center= 4.4D-01, 5.9D-01, 6.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.523985 1 Li s 73 -4.065365 5 Li s + 102 -3.759704 6 Li s 148 -2.563994 8 H s + 149 2.230936 8 H s 131 -1.698916 7 Li s + 150 -1.603319 8 H s 147 1.462080 8 H s + 31 1.094459 2 H s 10 1.067803 1 Li s + + Vector 139 Occ=0.000000D+00 E= 2.958385D+00 + MO Center= -8.6D-01, -1.7D-02, 1.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 7.948712 5 Li s 102 -7.801762 6 Li s + 31 -2.139862 2 H s 41 2.100290 3 H s + 32 1.861898 2 H s 42 -1.827467 3 H s + 33 -1.338108 2 H s 43 1.313364 3 H s + 30 1.220225 2 H s 40 -1.197659 3 H s + + Vector 140 Occ=0.000000D+00 E= 2.958385D+00 + MO Center= 4.2D-01, -5.7D-01, -6.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 9.495264 7 Li s 102 -4.265400 6 Li s + 73 -3.672318 5 Li s 51 -2.556158 4 H s + 52 2.224118 4 H s 53 -1.598436 4 H s + 14 -1.557545 1 Li s 50 1.457611 4 H s + 41 1.148253 3 H s 127 1.064585 7 Li s + + Vector 141 Occ=0.000000D+00 E= 4.109864D+00 + MO Center= -2.2D-01, 4.3D-01, 2.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.614341 3 H py 152 -0.614341 8 H py + 8 -0.549774 1 Li py 96 0.549773 6 Li py + 48 -0.482370 3 H py 155 0.482370 8 H py + 34 -0.466968 2 H px 44 0.466968 3 H px + 36 -0.440599 2 H pz 153 0.440599 8 H pz + + Vector 142 Occ=0.000000D+00 E= 4.109864D+00 + MO Center= -1.1D-01, -7.5D-02, -4.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.631591 3 H pz 56 -0.631591 4 H pz + 97 0.565212 6 Li pz 126 -0.565212 7 Li pz + 49 -0.495914 3 H pz 59 0.495914 4 H pz + 34 0.438787 2 H px 44 -0.438788 3 H px + 66 0.392673 5 Li px 95 -0.392669 6 Li px + + Vector 143 Occ=0.000000D+00 E= 4.109864D+00 + MO Center= 3.3D-01, -3.6D-01, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.563890 2 H py 55 -0.563891 4 H py + 54 -0.542088 4 H px 151 0.542087 8 H px + 67 0.504628 5 Li py 125 -0.504626 7 Li py + 7 0.485116 1 Li px 124 -0.485112 7 Li px + 36 0.461384 2 H pz 153 -0.461384 8 H pz + + Vector 144 Occ=0.000000D+00 E= 4.156139D+00 + MO Center= -2.0D-01, 2.6D-01, 3.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.709696 7 Li s 127 -1.493455 7 Li s + 52 -1.132451 4 H s 131 0.997891 7 Li s + 94 -0.942999 6 Li s 146 -0.866904 7 Li dzz + 98 0.823730 6 Li s 144 -0.815778 7 Li dyy + 141 -0.772661 7 Li dxx 119 -0.650242 7 Li s + + Vector 145 Occ=0.000000D+00 E= 4.156139D+00 + MO Center= 4.4D-01, 3.4D-02, -2.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.470117 5 Li s 94 -1.378155 6 Li s + 69 -1.284192 5 Li s 98 1.203855 6 Li s + 32 -0.973764 2 H s 42 0.912850 3 H s + 73 0.857993 5 Li s 83 -0.819102 5 Li dxx + 102 -0.804342 6 Li s 112 0.791004 6 Li dxx + + Vector 146 Occ=0.000000D+00 E= 4.156139D+00 + MO Center= -2.4D-01, -2.9D-01, -3.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.744583 1 Li s 10 -1.523961 1 Li s + 149 -1.155566 8 H s 14 1.018100 1 Li s + 29 -0.864972 1 Li dzz 27 -0.834506 1 Li dyy + 65 -0.811158 5 Li s 24 -0.805971 1 Li dxx + 69 0.708572 5 Li s 2 -0.663511 1 Li s + + Vector 147 Occ=0.000000D+00 E= 4.192727D+00 + MO Center= -5.9D-07, -2.1D-07, -1.4D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.538113 2 H px 44 0.538114 3 H px + 54 -0.538114 4 H px 151 -0.538113 8 H px + 37 -0.492965 2 H px 47 -0.492966 3 H px + 57 0.492966 4 H px 154 0.492965 8 H px + 7 0.392400 1 Li px 66 -0.392400 5 Li px + + Vector 148 Occ=0.000000D+00 E= 4.192727D+00 + MO Center= 1.4D-07, -1.3D-06, -4.8D-07, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.502052 2 H py 45 -0.502051 3 H py + 55 0.502052 4 H py 152 -0.502052 8 H py + 38 -0.459930 2 H py 48 0.459929 3 H py + 58 -0.459930 4 H py 155 0.459929 8 H py + 36 0.429988 2 H pz 46 -0.429988 3 H pz + + Vector 149 Occ=0.000000D+00 E= 4.371199D+00 + MO Center= 3.5D-01, -4.0D-01, -8.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 2.917295 7 Li s 52 1.971125 4 H s + 102 -1.829709 6 Li s 42 -1.236283 3 H s + 123 1.202930 7 Li s 53 -0.933793 4 H s + 94 -0.754475 6 Li s 73 -0.717635 5 Li s + 59 0.702924 4 H pz 56 -0.667344 4 H pz + + Vector 150 Occ=0.000000D+00 E= 4.371199D+00 + MO Center= -7.8D-01, -8.4D-02, 4.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 2.500708 5 Li s 102 -2.312230 6 Li s + 32 1.689652 2 H s 42 -1.562307 3 H s + 65 1.031155 5 Li s 94 -0.953439 6 Li s + 33 -0.800449 2 H s 131 -0.762292 7 Li s + 43 0.740121 3 H s 37 0.626313 2 H px + + Vector 151 Occ=0.000000D+00 E= 4.371199D+00 + MO Center= 4.3D-01, 4.9D-01, 7.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.986067 1 Li s 149 2.017603 8 H s + 73 -1.616843 5 Li s 6 1.231296 1 Li s + 32 -1.092461 2 H s 150 -0.955810 8 H s + 102 -0.829749 6 Li s 156 -0.711316 8 H pz + 155 -0.686167 8 H py 153 0.675903 8 H pz + + Vector 152 Occ=0.000000D+00 E= 4.476291D+00 + MO Center= 4.4D-08, -1.1D-07, 8.5D-08, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.299669 1 Li s 33 1.298488 2 H s + 43 1.298487 3 H s 53 1.298487 4 H s + 65 1.299672 5 Li s 94 1.299673 6 Li s + 123 1.299674 7 Li s 150 1.298487 8 H s + 32 -1.270950 2 H s 42 -1.270950 3 H s + + Vector 153 Occ=0.000000D+00 E= 4.561742D+00 + MO Center= -3.7D-07, -1.3D-06, -2.0D-06, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.949677 2 H s 43 0.949677 3 H s + 53 0.949678 4 H s 150 0.949676 8 H s + 1 0.699343 1 Li s 60 0.699341 5 Li s + 89 0.699340 6 Li s 118 0.699339 7 Li s + 2 -0.673171 1 Li s 61 -0.673169 5 Li s + + Vector 154 Occ=0.000000D+00 E= 4.622039D+00 + MO Center= -4.4D-01, -4.5D-01, -7.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.526265 1 Li s 6 -3.317923 1 Li s + 73 -2.395261 5 Li s 10 1.861031 1 Li s + 65 1.755805 5 Li s 2 -1.548305 1 Li s + 1 1.435828 1 Li s 102 -1.137293 6 Li s + 131 -0.993711 7 Li s 69 -0.984838 5 Li s + + Vector 155 Occ=0.000000D+00 E= 4.622039D+00 + MO Center= 7.7D-01, 2.9D-03, -1.8D-03, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 3.684794 5 Li s 102 -3.674204 6 Li s + 65 -2.701037 5 Li s 94 2.693269 6 Li s + 69 1.515016 5 Li s 98 -1.510661 6 Li s + 61 -1.260434 5 Li s 90 1.256811 6 Li s + 60 1.168869 5 Li s 89 -1.165509 6 Li s + + Vector 156 Occ=0.000000D+00 E= 4.622039D+00 + MO Center= -3.4D-01, 4.5D-01, 7.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.435044 7 Li s 123 -3.250933 7 Li s + 102 -2.566487 6 Li s 94 1.881259 6 Li s + 127 1.823454 7 Li s 119 -1.517042 7 Li s + 73 -1.436938 5 Li s 118 1.406835 7 Li s + 65 1.053290 5 Li s 98 -1.055202 6 Li s center of mass -------------- - x = -0.00000000 y = 0.00000000 z = 0.00000001 + x = 0.00000000 y = -0.00000000 z = 0.00000001 moments of inertia (a.u.) ------------------ - 176.840726896717 0.000005295036 0.000002086159 - 0.000005295036 176.840725130245 0.000000101269 - 0.000002086159 0.000000101269 176.840724422105 + 176.838409339836 0.000004292078 0.000002456822 + 0.000004292078 176.838405982154 0.000000390170 + 0.000002456822 0.000000390170 176.838406865845 Multipole analysis of the density --------------------------------- @@ -2438,18 +4632,26 @@ task dft frequencies numerical 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 - 2 2 0 0 -12.928462 -28.975435 -28.975435 45.022409 + 2 2 0 0 -12.940459 -28.982220 -28.982220 45.023982 2 1 1 0 0.000001 0.000002 0.000002 -0.000002 - 2 1 0 1 0.000000 0.000000 0.000000 -0.000000 - 2 0 2 0 -12.928462 -28.975436 -28.975436 45.022409 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -12.928462 -28.975436 -28.975436 45.022410 + 2 1 0 1 0.000001 0.000001 0.000001 -0.000001 + 2 0 2 0 -12.940459 -28.982221 -28.982221 45.023983 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -12.940459 -28.982221 -28.982221 45.023983 Line search: - step= 1.00 grad=-6.6D-05 hess= 2.1D-06 energy= -32.600539 mode=restrict - new step= 4.00 predicted energy= -32.600704 + step= 1.00 grad=-6.4D-05 hess=-7.6D-07 energy= -32.600565 mode=negative + new step= 2.00 predicted energy= -32.600631 + 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 @@ -2463,14 +4665,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.86659954 -0.86659956 -0.86659955 - 2 h 1.0000 -0.93863772 -0.93863776 0.93863754 - 3 h 1.0000 -0.93863779 0.93863761 -0.93863785 - 4 h 1.0000 0.93863759 -0.93863778 -0.93863779 - 5 li 3.0000 0.86659950 0.86659952 -0.86659955 - 6 li 3.0000 0.86659957 -0.86659960 0.86659958 - 7 li 3.0000 -0.86659961 0.86659960 0.86659960 - 8 h 1.0000 0.93863794 0.93863790 0.93863790 + 1 li 3.0000 -0.86800054 -0.86800062 -0.86800056 + 2 h 1.0000 -0.94120884 -0.94120887 0.94120882 + 3 h 1.0000 -0.94120890 0.94120892 -0.94120891 + 4 h 1.0000 0.94120885 -0.94120895 -0.94120893 + 5 li 3.0000 0.86800056 0.86800058 -0.86800059 + 6 li 3.0000 0.86800059 -0.86800059 0.86800060 + 7 li 3.0000 -0.86800061 0.86800060 0.86800060 + 8 h 1.0000 0.94120882 0.94120883 0.94120884 Atomic Mass ----------- @@ -2479,13 +4681,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 25.4211097026 + Effective nuclear repulsion energy (a.u.) 25.3709637117 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000004238 -0.0000003142 0.0000000075 + -0.0000001006 -0.0000002168 -0.0000000343 NWChem DFT Module @@ -2519,9 +4721,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2547,7 +4749,7 @@ 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. @@ -2559,22 +4761,22 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 9.87831E-06 - Largest S eigenvalue : 9.87831E-06 + Smallest S eigenvalue : 9.97315E-06 + Largest S eigenvalue : 9.97315E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: - 9.88D-06 9.88D-06 9.88D-06 + 9.97D-06 9.97D-06 9.97D-06 !! nbf/nmo/basis-name mismatch @@ -2602,892 +4804,1611 @@ task dft frequencies numerical Non-variational initial energy ------------------------------ - Total energy = -31.943121 - 1-e energy = -90.669105 - 2-e energy = 33.304874 - HOMO = -0.381979 - LUMO = -0.045829 + Total energy = -31.938429 + 1-e energy = -90.577696 + 2-e energy = 33.268303 + HOMO = -0.381257 + LUMO = -0.045334 - Time after variat. SCF: 41.8 - Time prior to 1st pass: 41.8 + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000130501995 + Grid integrated density: 16.000130138923 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.5668106695 -5.80D+01 7.42D-03 1.31D-01 45.1 - Grid integrated density: 16.000101126780 + d= 0,ls=0.0,diis 1 -32.5817938037 -5.80D+01 2.11D-02 1.45D-01 7.3 + Grid integrated density: 16.000098032218 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.5982748858 -3.15D-02 1.68D-03 8.09D-03 48.3 - Grid integrated density: 16.000107792351 + d= 0,ls=0.0,diis 2 -32.5888253650 -7.03D-03 2.90D-02 1.96D-01 7.6 + Grid integrated density: 16.000103073661 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -32.6005122592 -2.24D-03 5.99D-04 6.96D-04 51.6 - Grid integrated density: 16.000106478197 + d= 0,ls=0.0,diis 3 -32.5532635504 3.56D-02 2.72D-02 7.53D-02 7.9 + Grid integrated density: 16.000109666667 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -32.6006883409 -1.76D-04 1.87D-04 5.24D-06 54.8 - Grid integrated density: 16.000106792593 + d= 0,ls=0.0,diis 4 -32.5914538853 -3.82D-02 9.00D-03 1.29D-02 8.3 + Grid integrated density: 16.000106165242 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -32.6006917088 -3.37D-06 1.55D-05 1.39D-07 58.1 - Grid integrated density: 16.000106863106 + d= 0,ls=0.0,diis 5 -32.5998245486 -8.37D-03 3.86D-03 1.18D-03 8.6 + Grid integrated density: 16.000106009326 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 6 -32.6006917750 -6.62D-08 1.98D-06 5.02D-09 61.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -32.6005621727 -7.38D-04 1.61D-03 1.20D-04 8.9 + Grid integrated density: 16.000106568450 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 7 -32.6006065718 -4.44D-05 2.58D-04 7.16D-06 9.2 + Grid integrated density: 16.000106502239 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 8 -32.6006091422 -2.57D-06 3.09D-05 1.25D-07 9.5 + Grid integrated density: 16.000106515065 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 9 -32.6006092108 -6.86D-08 4.58D-06 1.18D-08 9.8 - Total DFT energy = -32.600691774964 - One electron energy = -93.123679910249 - Coulomb energy = 44.252196468665 - Exchange-Corr. energy = -9.150318035971 - Nuclear repulsion energy = 25.421109702591 + Total DFT energy = -32.600609210781 + One electron energy = -93.021169042637 + Coulomb energy = 44.196774781371 + Exchange-Corr. energy = -9.147178661257 + Nuclear repulsion energy = 25.370963711743 - Numeric. integr. density = 16.000106863106 + Numeric. integr. density = 16.000106515065 - Total iterative time = 19.6s + Total iterative time = 2.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.105943D+00 - MO Center= 4.7D-06, 9.4D-06, 1.4D-05, r^2= 2.4D+00 + Vector 1 Occ=2.000000D+00 E=-2.106473D+00 + MO Center= 1.8D-06, 1.8D-06, 2.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307502 1 Li s 60 0.307507 5 Li s - 89 0.307508 6 Li s 118 0.307510 7 Li s - 2 0.208038 1 Li s 61 0.208041 5 Li s - 90 0.208042 6 Li s 119 0.208043 7 Li s + 1 0.307526 1 Li s 60 0.307527 5 Li s + 89 0.307527 6 Li s 118 0.307527 7 Li s + 2 0.208055 1 Li s 61 0.208056 5 Li s + 90 0.208056 6 Li s 119 0.208056 7 Li s + 6 0.042473 1 Li s 65 0.042473 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.104136D+00 - MO Center= -3.0D-01, 3.6D-01, 7.8D-01, r^2= 1.6D+00 + Vector 2 Occ=2.000000D+00 E=-2.104697D+00 + MO Center= -1.0D-01, 1.1D-01, 8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.503798 7 Li s 119 0.333824 7 Li s - 89 -0.330126 6 Li s 90 -0.218746 6 Li s + 118 0.460994 7 Li s 89 -0.408728 6 Li s + 119 0.305464 7 Li s 90 -0.270832 6 Li s + 127 0.053146 7 Li s 98 -0.047120 6 Li s + 60 -0.041042 5 Li s 146 -0.035978 7 Li dzz + 141 -0.034589 7 Li dxx 144 -0.034693 7 Li dyy - Vector 3 Occ=2.000000D+00 E=-2.104136D+00 - MO Center= 7.7D-01, 1.7D-01, -1.1D-01, r^2= 1.7D+00 + Vector 3 Occ=2.000000D+00 E=-2.104697D+00 + MO Center= 6.5D-01, 4.6D-01, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.458965 5 Li s 89 -0.387222 6 Li s - 61 0.304117 5 Li s 90 -0.256579 6 Li s + 60 0.493960 5 Li s 61 0.327308 5 Li s + 89 -0.297783 6 Li s 118 -0.219477 7 Li s + 90 -0.197317 6 Li s 119 -0.145430 7 Li s + 69 0.056947 5 Li s 83 -0.038061 5 Li dxx + 86 -0.037787 5 Li dyy 88 -0.036939 5 Li dzz - Vector 4 Occ=2.000000D+00 E=-2.104136D+00 - MO Center= -4.8D-01, -5.3D-01, -6.8D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-2.104697D+00 + MO Center= -5.5D-01, -5.7D-01, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.529574 1 Li s 2 0.350904 1 Li s - 60 -0.242568 5 Li s 89 -0.164614 6 Li s - 61 -0.160729 5 Li s + 1 0.534200 1 Li s 2 0.353972 1 Li s + 60 -0.200891 5 Li s 89 -0.174083 6 Li s + 118 -0.159224 7 Li s 61 -0.133114 5 Li s + 90 -0.115351 6 Li s 119 -0.105505 7 Li s + 10 0.061586 1 Li s 24 -0.040593 1 Li dxx - Vector 5 Occ=2.000000D+00 E=-3.614314D-01 - MO Center= -2.3D-07, -2.8D-07, -1.2D-07, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-3.611306D-01 + MO Center= 1.1D-08, -9.1D-09, 1.6D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.224837 1 Li s 65 0.224836 5 Li s - 94 0.224836 6 Li s 123 0.224837 7 Li s - 32 0.165744 2 H s 42 0.165744 3 H s - 52 0.165744 4 H s 149 0.165744 8 H s + 6 0.223810 1 Li s 65 0.223810 5 Li s + 94 0.223810 6 Li s 123 0.223810 7 Li s + 32 0.165544 2 H s 42 0.165544 3 H s + 52 0.165544 4 H s 149 0.165544 8 H s + 31 0.145680 2 H s 41 0.145680 3 H s - Vector 6 Occ=2.000000D+00 E=-2.860084D-01 - MO Center= 4.4D-01, 5.0D-01, 6.9D-01, r^2= 2.9D+00 + Vector 6 Occ=2.000000D+00 E=-2.859809D-01 + MO Center= 5.1D-01, 2.9D-01, 6.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.346994 8 H s 148 0.272862 8 H s - 10 0.185679 1 Li s 32 -0.170110 2 H s - 147 0.165302 8 H s + 149 0.332620 8 H s 148 0.261253 8 H s + 10 0.182474 1 Li s 32 -0.182207 2 H s + 147 0.158184 8 H s 52 -0.147992 4 H s + 31 -0.143113 2 H s 6 -0.119272 1 Li s + 51 -0.116239 4 H s 69 -0.099960 5 Li s - Vector 7 Occ=2.000000D+00 E=-2.860084D-01 - MO Center= -7.0D-01, -2.2D-01, 1.2D-01, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-2.859809D-01 + MO Center= -2.0D-01, -7.0D-01, 1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.302325 2 H s 42 -0.242678 3 H s - 31 0.237736 2 H s 41 -0.190833 3 H s - 69 0.161773 5 Li s + 32 0.300575 2 H s 52 -0.246333 4 H s + 31 0.236084 2 H s 51 -0.193480 4 H s + 69 0.164894 5 Li s 30 0.142944 2 H s + 127 -0.135130 7 Li s 50 -0.117148 4 H s + 42 -0.108504 3 H s 65 -0.107781 5 Li s - Vector 8 Occ=2.000000D+00 E=-2.860084D-01 - MO Center= 2.5D-01, -2.8D-01, -8.0D-01, r^2= 3.1D+00 + Vector 8 Occ=2.000000D+00 E=-2.859809D-01 + MO Center= -3.1D-01, 4.2D-01, -7.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.326066 4 H s 51 0.256405 4 H s - 42 -0.233228 3 H s 41 -0.183401 3 H s - 127 0.174459 7 Li s 50 0.155333 4 H s + 42 0.335452 3 H s 41 0.263478 3 H s + 52 -0.204268 4 H s 98 0.184022 6 Li s + 51 -0.160440 4 H s 40 0.159531 3 H s + 94 -0.120288 6 Li s 127 -0.112053 7 Li s + 149 -0.103570 8 H s 50 -0.097144 4 H s - Vector 9 Occ=0.000000D+00 E=-3.707108D-02 - MO Center= -3.6D-07, -4.5D-07, -3.9D-07, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.979300D-02 + MO Center= 1.2D-06, -1.7D-08, -5.4D-07, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.335416 1 Li s 69 0.335430 5 Li s - 98 0.335427 6 Li s 127 0.335449 7 Li s - 33 -0.189520 2 H s 43 -0.189520 3 H s - 53 -0.189519 4 H s 150 -0.189520 8 H s + 10 0.450457 1 Li s 69 0.450424 5 Li s + 98 0.450457 6 Li s 127 0.450476 7 Li s + 33 -0.325992 2 H s 43 -0.325991 3 H s + 53 -0.325991 4 H s 150 -0.325991 8 H s + 14 0.089059 1 Li s 73 0.089060 5 Li s - Vector 10 Occ=0.000000D+00 E=-2.603664D-02 - MO Center= 2.8D-01, 1.6D+00, -2.6D-01, r^2= 1.9D+01 + Vector 10 Occ=0.000000D+00 E=-2.912179D-02 + MO Center= 9.1D-01, 7.3D-01, -1.4D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.305554 2 H s 72 -0.278920 5 Li pz - 70 0.274119 5 Li px 53 -0.258434 4 H s - 130 -0.247282 7 Li pz 128 0.242481 7 Li px - 71 0.217077 5 Li py 129 -0.161582 7 Li py + 33 0.391661 2 H s 71 0.378882 5 Li py + 70 0.359584 5 Li px 69 -0.340946 5 Li s + 72 -0.330870 5 Li pz 12 0.254342 1 Li py + 11 0.235046 1 Li px 150 -0.216925 8 H s + 10 0.188711 1 Li s 100 0.185261 6 Li py - Vector 11 Occ=0.000000D+00 E=-2.603664D-02 - MO Center= 5.0D-01, -1.8D-01, 1.0D+00, r^2= 2.0D+01 + Vector 11 Occ=0.000000D+00 E=-2.912178D-02 + MO Center= 1.8D-01, -1.6D+00, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.286698 3 H s 100 -0.286827 6 Li py - 129 -0.242643 7 Li py 99 0.226625 6 Li px - 53 -0.220884 4 H s 101 0.209146 6 Li pz - 71 -0.196279 5 Li py 128 0.182441 7 Li px - 12 -0.152093 1 Li py 33 -0.151843 2 H s + 101 0.353842 6 Li pz 43 0.341442 3 H s + 13 0.331682 1 Li pz 99 0.325818 6 Li px + 150 -0.310322 8 H s 11 0.303660 1 Li px + 98 -0.297147 6 Li s 10 0.270154 1 Li s + 100 -0.252510 6 Li py 12 0.211932 1 Li py - Vector 12 Occ=0.000000D+00 E=-2.603663D-02 - MO Center= -7.8D-01, -1.4D+00, -7.7D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-2.912178D-02 + MO Center= -1.1D+00, 8.7D-01, 1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.336868 8 H s 13 -0.294154 1 Li pz - 11 -0.292649 1 Li px 12 -0.262225 1 Li py - 101 -0.198512 6 Li pz 99 -0.197006 6 Li px - 43 -0.194408 3 H s 6 0.159490 1 Li s + 53 0.399216 4 H s 129 0.379730 7 Li py + 128 -0.360814 7 Li px 130 0.349397 7 Li pz + 127 -0.347503 7 Li s 100 0.223555 6 Li py + 99 -0.204638 6 Li px 12 0.196089 1 Li py + 43 -0.180037 3 H s 13 0.165756 1 Li pz - Vector 13 Occ=0.000000D+00 E=-2.102928D-03 - MO Center= 2.2D-06, -2.1D-06, -1.1D-05, r^2= 3.3D+01 + Vector 13 Occ=0.000000D+00 E=-4.540402D-03 + MO Center= 3.6D-06, -4.1D-06, 4.5D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.454202 1 Li pz 76 -0.454206 5 Li pz - 105 0.454204 6 Li pz 134 0.454198 7 Li pz - 16 0.413788 1 Li py 75 -0.413794 5 Li py - 104 0.413784 6 Li py 133 -0.413775 7 Li py - 13 -0.308586 1 Li pz 72 -0.308586 5 Li pz + 16 0.439904 1 Li py 75 -0.439902 5 Li py + 104 0.439902 6 Li py 133 -0.439902 7 Li py + 12 0.353319 1 Li py 17 -0.352705 1 Li pz + 71 -0.353376 5 Li py 76 -0.352707 5 Li pz + 100 0.353373 6 Li py 105 0.352710 6 Li pz - Vector 14 Occ=0.000000D+00 E=-2.102928D-03 - MO Center= 3.1D-06, 1.7D-06, -9.5D-06, r^2= 3.3D+01 + Vector 14 Occ=0.000000D+00 E=-4.540402D-03 + MO Center= -2.7D-06, -5.9D-07, -9.8D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.501147 1 Li px 74 -0.501147 5 Li px - 103 -0.501120 6 Li px 132 0.501119 7 Li px - 11 0.340489 1 Li px 70 -0.340492 5 Li px - 99 -0.340490 6 Li px 128 0.340499 7 Li px - 16 -0.285578 1 Li py 75 0.285582 5 Li py + 15 0.457622 1 Li px 74 -0.457613 5 Li px + 103 -0.457614 6 Li px 132 0.457605 7 Li px + 11 0.367580 1 Li px 70 -0.367600 5 Li px + 99 -0.367554 6 Li px 128 0.367578 7 Li px + 17 -0.304326 1 Li pz 76 -0.304318 5 Li pz - Vector 15 Occ=0.000000D+00 E= 1.449897D-03 - MO Center= 9.6D-01, 1.1D+00, 2.0D+00, r^2= 4.1D+01 + Vector 15 Occ=0.000000D+00 E=-5.480633D-04 + MO Center= -1.5D+00, -1.2D+00, 1.5D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.768109 1 Li s 76 0.619593 5 Li pz - 104 0.555840 6 Li py 132 0.533175 7 Li px - 17 -0.492910 1 Li pz 69 -0.451769 5 Li s - 16 -0.329345 1 Li py 15 -0.271209 1 Li px - 133 0.267303 7 Li py 72 0.246302 5 Li pz + 69 0.977544 5 Li s 17 0.558342 1 Li pz + 103 -0.557339 6 Li px 133 -0.523541 7 Li py + 10 -0.386422 1 Li s 76 -0.383659 5 Li pz + 74 0.381153 5 Li px 98 -0.381006 6 Li s + 13 0.313273 1 Li pz 99 -0.313140 6 Li px - Vector 16 Occ=0.000000D+00 E= 1.449904D-03 - MO Center= -2.0D+00, 3.0D-02, -1.7D-02, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-5.480496D-04 + MO Center= 7.1D-03, 2.2D+00, 7.0D-03, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -0.631170 6 Li s 69 0.624390 5 Li s - 74 0.574069 5 Li px 103 -0.571284 6 Li px - 16 -0.459294 1 Li py 133 -0.452968 7 Li py - 134 0.371167 7 Li pz 17 0.364814 1 Li pz - 104 0.276844 6 Li py 75 0.270519 5 Li py + 10 0.805531 1 Li s 98 -0.803095 6 Li s + 16 -0.555244 1 Li py 104 0.556018 6 Li py + 74 0.396749 5 Li px 132 0.398550 7 Li px + 76 0.396523 5 Li pz 134 0.394723 7 Li pz + 12 -0.275587 1 Li py 100 0.276245 6 Li py - Vector 17 Occ=0.000000D+00 E= 1.449913D-03 - MO Center= 1.0D+00, -1.1D+00, -2.0D+00, r^2= 4.0D+01 + Vector 17 Occ=0.000000D+00 E=-5.480418D-04 + MO Center= 1.5D+00, -1.0D+00, -1.6D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.770575 7 Li s 105 -0.619328 6 Li pz - 75 -0.558414 5 Li py 15 0.537449 1 Li px - 134 0.487999 7 Li pz 98 -0.442912 6 Li s - 133 0.331720 7 Li py 132 -0.277940 7 Li px - 16 -0.259311 1 Li py 101 -0.246177 6 Li pz + 127 0.962242 7 Li s 15 0.556648 1 Li px + 105 -0.558553 6 Li pz 75 -0.498848 5 Li py + 98 -0.424544 6 Li s 10 -0.415054 1 Li s + 134 0.399676 7 Li pz 132 -0.394915 7 Li px + 11 0.309766 1 Li px 101 -0.310157 6 Li pz - Vector 18 Occ=0.000000D+00 E= 6.990379D-03 - MO Center= 9.1D-06, -1.5D-06, -2.5D-05, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.582985D-03 + MO Center= 4.1D-06, -4.1D-06, -7.8D-06, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.639812 1 Li px 16 0.639822 1 Li py - 17 0.639815 1 Li pz 74 -0.639831 5 Li px - 75 -0.639805 5 Li py 76 0.639818 5 Li pz - 103 -0.639803 6 Li px 104 0.639811 6 Li py - 105 -0.639835 6 Li pz 132 0.639820 7 Li px + 15 0.598962 1 Li px 16 0.598880 1 Li py + 17 0.598984 1 Li pz 74 -0.598978 5 Li px + 75 -0.598947 5 Li py 76 0.598899 5 Li pz + 103 -0.598906 6 Li px 104 0.599003 6 Li py + 105 -0.598917 6 Li pz 132 0.598922 7 Li px - Vector 19 Occ=0.000000D+00 E= 1.555786D-02 - MO Center= 1.5D+00, 1.3D+00, -3.4D+00, r^2= 5.7D+01 + Vector 19 Occ=0.000000D+00 E= 1.507125D-02 + MO Center= 2.5D+00, 1.9D+00, -2.7D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 2.903955 5 Li s 10 -1.929932 1 Li s - 76 -1.097104 5 Li pz 71 -0.936816 5 Li py - 74 0.937250 5 Li px 17 0.928777 1 Li pz - 70 -0.903733 5 Li px 75 0.902093 5 Li py - 72 0.753241 5 Li pz 12 -0.721987 1 Li py + 69 3.185580 5 Li s 10 -1.385429 1 Li s + 98 -1.232965 6 Li s 76 -1.043937 5 Li pz + 74 1.027121 5 Li px 71 -0.976199 5 Li py + 75 0.952823 5 Li py 70 -0.897649 5 Li px + 72 0.879690 5 Li pz 17 0.742463 1 Li pz - Vector 20 Occ=0.000000D+00 E= 1.555790D-02 - MO Center= 3.7D-01, -3.0D+00, 1.8D-01, r^2= 6.4D+01 + Vector 20 Occ=0.000000D+00 E= 1.507127D-02 + MO Center= 2.2D-04, -3.7D+00, 2.5D-04, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.481941 6 Li s 10 2.284357 1 Li s - 104 1.016029 6 Li py 16 -0.981867 1 Li py - 101 0.915685 6 Li pz 69 0.897013 5 Li s - 13 0.872116 1 Li pz 103 -0.845090 6 Li px - 15 -0.762444 1 Li px 99 0.730898 6 Li px + 10 2.634555 1 Li s 98 -2.635099 6 Li s + 16 -1.029942 1 Li py 104 1.029975 6 Li py + 13 0.875332 1 Li pz 101 0.875411 6 Li pz + 11 0.850155 1 Li px 99 0.850240 6 Li px + 15 -0.747551 1 Li px 103 -0.747521 6 Li px - Vector 21 Occ=0.000000D+00 E= 1.555794D-02 - MO Center= -1.8D+00, 1.7D+00, 3.2D+00, r^2= 5.6D+01 + Vector 21 Occ=0.000000D+00 E= 1.507129D-02 + MO Center= -2.5D+00, 1.8D+00, 2.7D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.982418 7 Li s 98 -1.716713 6 Li s - 134 1.094556 7 Li pz 132 -0.975130 7 Li px - 129 -0.943265 7 Li py 133 0.946505 7 Li py - 128 0.916373 7 Li px 105 -0.875752 6 Li pz - 130 -0.804359 7 Li pz 10 -0.749067 1 Li s + 127 3.177683 7 Li s 98 -1.402492 6 Li s + 10 -1.253074 1 Li s 134 1.043975 7 Li pz + 132 -1.027175 7 Li px 129 -0.978953 7 Li py + 133 0.945439 7 Li py 128 0.892724 7 Li px + 130 -0.875085 7 Li pz 105 -0.746695 6 Li pz - Vector 22 Occ=0.000000D+00 E= 2.167563D-02 - MO Center= 9.1D-02, -9.1D-02, -4.2D-01, r^2= 7.8D+01 + Vector 22 Occ=0.000000D+00 E= 2.064069D-02 + MO Center= 2.4D-01, -2.5D-01, -3.4D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.276796 1 Li pz 76 -8.276834 5 Li pz - 74 -5.040978 5 Li px 103 5.040976 6 Li px - 16 -5.014311 1 Li py 104 5.014229 6 Li py - 15 -3.262520 1 Li px 132 3.262443 7 Li px - 75 -3.235769 5 Li py 133 3.235766 7 Li py + 17 7.130968 1 Li pz 76 -7.131005 5 Li pz + 16 -6.218391 1 Li py 104 6.218347 6 Li py + 74 -6.080585 5 Li px 103 6.080624 6 Li px + 75 -1.050295 5 Li py 133 1.050391 7 Li py + 15 -0.912692 1 Li px 132 0.912588 7 Li px - Vector 23 Occ=0.000000D+00 E= 2.167564D-02 - MO Center= -5.4D-02, 1.3D-01, -8.1D-03, r^2= 7.8D+01 + Vector 23 Occ=0.000000D+00 E= 2.064070D-02 + MO Center= -3.4D-01, 1.5D-01, -7.5D-02, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 6.727952 5 Li py 133 -6.727906 7 Li py - 15 6.211433 1 Li px 132 -6.211457 7 Li px - 74 -5.471091 5 Li px 103 5.471120 6 Li px - 16 -4.954631 1 Li py 104 4.954605 6 Li py - 17 -1.256849 1 Li pz 76 1.256815 5 Li pz + 15 7.481653 1 Li px 132 -7.481721 7 Li px + 75 6.041800 5 Li py 133 -6.041670 7 Li py + 16 -3.864328 1 Li py 104 3.864280 6 Li py + 17 -3.617481 1 Li pz 76 3.617373 5 Li pz + 74 -2.424330 5 Li px 103 2.424437 6 Li px - Vector 24 Occ=0.000000D+00 E= 2.167566D-02 - MO Center= -3.8D-02, -3.7D-02, 4.3D-01, r^2= 7.8D+01 + Vector 24 Occ=0.000000D+00 E= 2.064070D-02 + MO Center= 9.5D-02, 1.1D-01, 4.2D-01, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.355821 6 Li pz 134 -8.355769 7 Li pz - 15 4.567440 1 Li px 132 -4.567427 7 Li px - 16 -4.516264 1 Li py 104 4.516196 6 Li py - 74 3.839690 5 Li px 103 -3.839624 6 Li px - 75 -3.788413 5 Li py 133 3.788395 7 Li py + 105 7.882362 6 Li pz 134 -7.882312 7 Li pz + 75 -5.159250 5 Li py 133 5.159299 7 Li py + 74 4.623107 5 Li px 103 -4.623022 6 Li px + 16 -3.259339 1 Li py 104 3.259283 6 Li py + 15 2.723093 1 Li px 132 -2.723111 7 Li px - Vector 25 Occ=0.000000D+00 E= 2.499950D-02 - MO Center= -2.0D-06, -3.4D-06, -1.0D-05, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.454055D-02 + MO Center= 5.1D-06, -3.8D-06, -4.2D-07, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029536 1 Li pz 76 1.029528 5 Li pz - 105 -1.029528 6 Li pz 134 -1.029528 7 Li pz - 16 -0.932570 1 Li py 75 0.932561 5 Li py - 104 -0.932573 6 Li py 133 0.932580 7 Li py - 13 -0.461599 1 Li pz 72 -0.461587 5 Li pz + 16 1.092340 1 Li py 75 -1.092348 5 Li py + 104 1.092346 6 Li py 133 -1.092335 7 Li py + 17 -0.854974 1 Li pz 76 -0.854981 5 Li pz + 105 0.854979 6 Li pz 134 0.854976 7 Li pz + 12 -0.484758 1 Li py 71 0.484707 5 Li py - Vector 26 Occ=0.000000D+00 E= 2.499950D-02 - MO Center= -1.3D-06, -2.3D-06, 9.7D-06, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.454055D-02 + MO Center= 5.4D-07, 5.5D-06, -4.8D-06, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.132808 1 Li px 74 -1.132799 5 Li px - 103 -1.132839 6 Li px 132 1.132832 7 Li px - 16 -0.650363 1 Li py 75 0.650362 5 Li py - 104 -0.650394 6 Li py 133 0.650396 7 Li py - 11 -0.507877 1 Li px 70 0.507862 5 Li px + 15 1.124277 1 Li px 74 -1.124290 5 Li px + 103 -1.124281 6 Li px 132 1.124295 7 Li px + 17 -0.767699 1 Li pz 76 -0.767717 5 Li pz + 105 0.767702 6 Li pz 134 0.767708 7 Li pz + 11 -0.498901 1 Li px 70 0.498886 5 Li px - Vector 27 Occ=0.000000D+00 E= 2.745090D-02 - MO Center= 9.2D-07, -3.4D-06, -1.0D-05, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E= 2.546715D-02 + MO Center= 6.8D-06, 3.9D-07, -8.3D-06, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.370462 1 Li px 16 1.370281 1 Li py - 17 1.370540 1 Li pz 74 -1.370534 5 Li px - 75 -1.370442 5 Li py 76 1.370308 5 Li pz - 103 -1.370313 6 Li px 104 1.370558 6 Li py - 105 -1.370391 6 Li pz 132 1.370385 7 Li px + 15 1.362528 1 Li px 16 1.361735 1 Li py + 17 1.362411 1 Li pz 74 -1.362462 5 Li px + 75 -1.362180 5 Li py 76 1.362030 5 Li pz + 103 -1.361972 6 Li px 104 1.362718 6 Li py + 105 -1.361977 6 Li pz 132 1.361928 7 Li px - Vector 28 Occ=0.000000D+00 E= 3.654342D-02 - MO Center= -9.8D-01, 9.8D-01, -2.1D+00, r^2= 5.1D+01 + Vector 28 Occ=0.000000D+00 E= 3.464133D-02 + MO Center= -1.3D+00, -2.0D+00, 1.1D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.596731 6 Li s 127 -4.127884 7 Li s - 43 -2.656091 3 H s 53 1.662006 4 H s - 12 1.501679 1 Li py 70 -1.496559 5 Li px - 11 -1.347882 1 Li px 71 1.353021 5 Li py - 69 -1.246810 5 Li s 10 -1.221882 1 Li s + 69 5.653861 5 Li s 127 -3.022968 7 Li s + 33 -2.983819 2 H s 98 -1.815174 6 Li s + 13 1.589973 1 Li pz 53 1.595307 4 H s + 99 -1.382631 6 Li px 101 1.316936 6 Li pz + 130 1.191684 7 Li pz 129 -1.132157 7 Li py - Vector 29 Occ=0.000000D+00 E= 3.654354D-02 - MO Center= 9.2D-01, -1.0D+00, -2.2D-01, r^2= 5.5D+01 + Vector 29 Occ=0.000000D+00 E= 3.464139D-02 + MO Center= -9.9D-02, 7.2D-02, -2.3D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.536235 7 Li s 69 -3.884471 5 Li s - 10 -3.696702 1 Li s 53 -2.229446 4 H s - 98 2.045213 6 Li s 101 -1.891356 6 Li pz - 13 -1.791849 1 Li pz 72 -1.780491 5 Li pz - 130 -1.681104 7 Li pz 33 1.564254 2 H s + 98 4.772119 6 Li s 127 -4.599773 7 Li s + 43 -2.518650 3 H s 53 2.427681 4 H s + 12 1.621606 1 Li py 71 1.603750 5 Li py + 70 -1.312329 5 Li px 11 -1.294409 1 Li px + 129 1.212761 7 Li py 100 1.194877 6 Li py - Vector 30 Occ=0.000000D+00 E= 3.654362D-02 - MO Center= 5.5D-02, 5.5D-02, 2.3D+00, r^2= 5.2D+01 + Vector 30 Occ=0.000000D+00 E= 3.464147D-02 + MO Center= 1.4D+00, 1.9D+00, 1.2D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.703049 1 Li s 69 -5.571351 5 Li s - 150 -2.296924 8 H s 33 2.243810 2 H s - 100 1.505566 6 Li py 128 1.498486 7 Li px - 99 1.490531 6 Li px 129 1.497591 7 Li py - 71 1.166995 5 Li py 12 1.159015 1 Li py + 10 5.717100 1 Li s 150 -3.017793 8 H s + 98 -2.779230 6 Li s 127 -1.870471 7 Li s + 72 1.557651 5 Li pz 43 1.467063 3 H s + 128 1.391123 7 Li px 130 1.252702 7 Li pz + 100 1.202712 6 Li py 101 1.158409 6 Li pz - Vector 31 Occ=0.000000D+00 E= 5.456621D-02 - MO Center= 1.6D-01, 3.9D-01, 2.1D-01, r^2= 4.7D+01 + Vector 31 Occ=0.000000D+00 E= 5.168359D-02 + MO Center= -2.4D-01, -3.7D-01, 1.8D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 6.181220 5 Li py 133 -6.181020 7 Li py - 105 -4.924006 6 Li pz 134 4.923992 7 Li pz - 74 -4.153494 5 Li px 103 4.153452 6 Li px - 71 -3.399821 5 Li py 129 3.397074 7 Li py - 101 2.708616 6 Li pz 130 -2.708318 7 Li pz + 16 6.409337 1 Li py 104 -6.409474 6 Li py + 15 -5.427572 1 Li px 132 5.427412 7 Li px + 105 -4.550350 6 Li pz 134 4.550420 7 Li pz + 12 -3.316936 1 Li py 100 3.318164 6 Li py + 11 2.810725 1 Li px 128 -2.809169 7 Li px - Vector 32 Occ=0.000000D+00 E= 5.456621D-02 - MO Center= -3.8D-01, -6.3D-03, 1.2D-02, r^2= 4.7D+01 + Vector 32 Occ=0.000000D+00 E= 5.168359D-02 + MO Center= 5.6D-03, -3.5D-03, -4.0D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 6.305996 1 Li px 132 -6.305857 7 Li px - 105 4.118547 6 Li pz 134 -4.118518 7 Li pz - 17 -3.981881 1 Li pz 76 3.981894 5 Li pz - 11 -3.468429 1 Li px 128 3.466385 7 Li px - 16 -2.323827 1 Li py 104 2.323844 6 Li py + 17 6.775122 1 Li pz 76 -6.775050 5 Li pz + 74 -4.184354 5 Li px 103 4.184239 6 Li px + 15 -4.111371 1 Li px 132 4.111267 7 Li px + 13 -3.507287 1 Li pz 72 3.506294 5 Li pz + 16 -2.663800 1 Li py 104 2.663809 6 Li py - Vector 33 Occ=0.000000D+00 E= 5.456621D-02 - MO Center= 2.2D-01, -3.8D-01, -2.2D-01, r^2= 4.7D+01 + Vector 33 Occ=0.000000D+00 E= 5.168359D-02 + MO Center= 2.4D-01, 3.8D-01, 2.2D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.082844 1 Li py 104 -6.082763 6 Li py - 17 -4.798571 1 Li pz 76 4.798545 5 Li pz - 74 4.745776 5 Li px 103 -4.745693 6 Li px - 12 -3.345431 1 Li py 100 3.344122 6 Li py - 13 2.637756 1 Li pz 72 -2.637571 5 Li pz + 75 6.382421 5 Li py 133 -6.382383 7 Li py + 74 -5.220403 5 Li px 103 5.220376 6 Li px + 105 -5.019925 6 Li pz 134 5.019907 7 Li pz + 71 -3.304240 5 Li py 129 3.303634 7 Li py + 70 2.702339 5 Li px 99 -2.702035 6 Li px - Vector 34 Occ=0.000000D+00 E= 5.669873D-02 - MO Center= 3.1D-04, -1.4D-04, 3.3D-03, r^2= 4.1D+01 + Vector 34 Occ=0.000000D+00 E= 5.416554D-02 + MO Center= 5.1D-04, 1.6D-03, 1.0D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.025446 2 H s 43 6.021026 3 H s - 53 6.021584 4 H s 150 6.025665 8 H s - 98 -4.489931 6 Li s 127 -4.486285 7 Li s - 10 -4.460003 1 Li s 69 -4.461277 5 Li s - 11 -2.298685 1 Li px 12 -2.298870 1 Li py + 33 5.772236 2 H s 43 5.772971 3 H s + 53 5.771545 4 H s 150 5.774895 8 H s + 127 -4.346759 7 Li s 10 -4.324552 1 Li s + 69 -4.342266 5 Li s 98 -4.337307 6 Li s + 11 -2.220974 1 Li px 12 -2.220980 1 Li py - Vector 35 Occ=0.000000D+00 E= 5.805659D-02 - MO Center= 1.1D-01, -1.1D-01, 1.3D+00, r^2= 3.2D+01 + Vector 35 Occ=0.000000D+00 E= 5.541293D-02 + MO Center= -6.2D-01, 8.9D-01, 8.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 27.456257 6 Li s 127 -25.356013 7 Li s - 99 -5.791201 6 Li px 100 5.800235 6 Li py - 128 -5.424576 7 Li px 129 5.434223 7 Li py - 101 -4.871811 6 Li pz 43 4.434265 3 H s - 130 4.345974 7 Li pz 53 -4.093804 4 H s + 127 32.210565 7 Li s 69 -13.538708 5 Li s + 98 -13.344778 6 Li s 128 6.614004 7 Li px + 129 -6.287361 7 Li py 130 -6.294898 7 Li pz + 10 -5.330054 1 Li s 53 5.036890 4 H s + 70 3.399103 5 Li px 99 3.366374 6 Li px - Vector 36 Occ=0.000000D+00 E= 5.805846D-02 - MO Center= 2.0D-01, 4.1D-01, -3.3D-02, r^2= 3.3D+01 + Vector 36 Occ=0.000000D+00 E= 5.541406D-02 + MO Center= 1.3D+00, -1.2D-03, 1.2D-03, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 22.660210 5 Li s 127 -19.913715 7 Li s - 98 -16.941471 6 Li s 10 14.205823 1 Li s - 72 5.356245 5 Li pz 130 4.874646 7 Li pz - 101 4.355623 6 Li pz 70 -4.173847 5 Li px - 71 -4.060894 5 Li py 13 3.879988 1 Li pz + 69 26.703884 5 Li s 98 -26.723077 6 Li s + 71 -5.663734 5 Li py 72 5.654217 5 Li pz + 100 -5.667542 6 Li py 101 5.657687 6 Li pz + 70 -4.596884 5 Li px 99 4.601954 6 Li px + 33 4.175436 2 H s 43 -4.177391 3 H s - Vector 37 Occ=0.000000D+00 E= 5.806047D-02 - MO Center= -3.0D-01, -3.0D-01, -1.3D+00, r^2= 3.2D+01 + Vector 37 Occ=0.000000D+00 E= 5.541528D-02 + MO Center= -6.4D-01, -8.9D-01, -8.8D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 29.094763 1 Li s 69 -23.115265 5 Li s - 11 6.065433 1 Li px 12 6.074568 1 Li py - 13 5.307397 1 Li pz 70 5.021438 5 Li px - 71 5.029994 5 Li py 150 4.697938 8 H s - 72 -3.809268 5 Li pz 33 -3.733854 2 H s + 10 32.280632 1 Li s 98 -13.350073 6 Li s + 69 -13.191310 5 Li s 11 6.612777 1 Li px + 12 6.310858 1 Li py 13 6.317021 1 Li pz + 127 -5.733619 7 Li s 150 5.044948 8 H s + 99 3.352684 6 Li px 70 3.325474 5 Li px - Vector 38 Occ=0.000000D+00 E= 8.374185D-02 - MO Center= -2.6D-01, 2.6D-01, 1.2D+00, r^2= 2.7D+01 + Vector 38 Occ=0.000000D+00 E= 8.118161D-02 + MO Center= -6.6D-01, 7.9D-01, 9.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 11.639151 7 Li s 98 -9.358586 6 Li s - 53 3.977999 4 H s 43 -3.198712 3 H s - 123 2.047088 7 Li s 124 1.921883 7 Li px - 125 -1.921937 7 Li py 126 -1.781420 7 Li pz - 94 -1.646026 6 Li s 95 1.580467 6 Li px + 127 13.189490 7 Li s 98 -6.081165 6 Li s + 69 -4.425009 5 Li s 53 4.260346 4 H s + 10 -2.682676 1 Li s 123 2.253615 7 Li s + 124 2.104994 7 Li px 125 -2.073175 7 Li py + 126 -2.042907 7 Li pz 43 -1.964674 3 H s - Vector 39 Occ=0.000000D+00 E= 8.374256D-02 - MO Center= 2.5D-01, -2.6D-01, 2.8D-02, r^2= 2.9D+01 + Vector 39 Occ=0.000000D+00 E= 8.118199D-02 + MO Center= 1.2D+00, -8.4D-02, 6.3D-02, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 9.036795 6 Li s 10 -7.448201 1 Li s - 69 -7.398786 5 Li s 127 5.811511 7 Li s - 43 3.088419 3 H s 150 -2.546459 8 H s - 33 -2.529684 2 H s 53 1.986025 4 H s - 97 -1.606328 6 Li pz 94 1.589135 6 Li s + 98 -11.103718 6 Li s 69 10.460643 5 Li s + 43 -3.586857 3 H s 33 3.379179 2 H s + 94 -1.897096 6 Li s 10 1.872208 1 Li s + 97 1.835711 6 Li pz 65 1.787287 5 Li s + 96 -1.779066 6 Li py 68 1.742465 5 Li pz - Vector 40 Occ=0.000000D+00 E= 8.374323D-02 - MO Center= 4.0D-03, 4.0D-03, -1.2D+00, r^2= 2.7D+01 + Vector 40 Occ=0.000000D+00 E= 8.118223D-02 + MO Center= -5.4D-01, -7.1D-01, -1.0D+00, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.604696 1 Li s 69 -10.639268 5 Li s - 33 -3.637194 2 H s 150 3.625373 8 H s - 6 1.864663 1 Li s 65 -1.870736 5 Li s - 7 1.768693 1 Li px 8 1.768760 1 Li py - 66 1.773870 5 Li px 67 1.773948 5 Li py + 10 12.945737 1 Li s 69 -7.021129 5 Li s + 98 -4.245330 6 Li s 150 4.182344 8 H s + 33 -2.268030 2 H s 6 2.211740 1 Li s + 7 2.083312 1 Li px 8 2.036505 1 Li py + 9 1.985803 1 Li pz 127 -1.679621 7 Li s - Vector 41 Occ=0.000000D+00 E= 9.059271D-02 - MO Center= 3.4D-07, -4.8D-06, -1.2D-05, r^2= 2.5D+01 + Vector 41 Occ=0.000000D+00 E= 8.822898D-02 + MO Center= 2.3D-06, -6.0D-06, -1.2D-07, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.875682 1 Li pz 72 0.875693 5 Li pz - 101 -0.875692 6 Li pz 130 -0.875680 7 Li pz - 12 -0.781036 1 Li py 71 0.781022 5 Li py - 100 -0.781018 6 Li py 129 0.781026 7 Li py - 17 -0.557531 1 Li pz 76 -0.557533 5 Li pz + 12 0.909274 1 Li py 71 -0.909277 5 Li py + 100 0.909281 6 Li py 129 -0.909274 7 Li py + 13 -0.692076 1 Li pz 72 -0.692065 5 Li pz + 101 0.692074 6 Li pz 130 0.692074 7 Li pz + 16 -0.588413 1 Li py 75 0.588411 5 Li py - Vector 42 Occ=0.000000D+00 E= 9.059271D-02 - MO Center= 3.5D-06, 9.8D-07, -7.8D-06, r^2= 2.5D+01 + Vector 42 Occ=0.000000D+00 E= 8.822898D-02 + MO Center= -1.1D-06, 2.8D-07, -7.6D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.956510 1 Li px 70 -0.956513 5 Li px - 99 -0.956496 6 Li px 128 0.956495 7 Li px - 15 -0.608985 1 Li px 74 0.608985 5 Li px - 103 0.608987 6 Li px 132 -0.608986 7 Li px - 7 -0.584647 1 Li px 66 0.584644 5 Li px + 11 0.924552 1 Li px 70 -0.924540 5 Li px + 99 -0.924535 6 Li px 128 0.924530 7 Li px + 13 -0.650371 1 Li pz 72 -0.650378 5 Li pz + 101 0.650369 6 Li pz 130 0.650378 7 Li pz + 15 -0.598290 1 Li px 74 0.598288 5 Li px - Vector 43 Occ=0.000000D+00 E= 1.065734D-01 - MO Center= 1.0D-05, 1.4D-05, 9.8D-05, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.047237D-01 + MO Center= -1.6D-05, 3.4D-05, 5.1D-05, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.330704 1 Li s 69 4.331027 5 Li s - 98 4.332384 6 Li s 127 4.332429 7 Li s - 33 -2.578829 2 H s 43 -2.579297 3 H s - 53 -2.579317 4 H s 150 -2.578683 8 H s - 15 -1.063166 1 Li px 16 -1.063144 1 Li py + 10 5.341647 1 Li s 69 5.341915 5 Li s + 98 5.342193 6 Li s 127 5.343019 7 Li s + 33 -3.990258 2 H s 43 -3.990398 3 H s + 53 -3.990721 4 H s 150 -3.990197 8 H s + 15 -1.088016 1 Li px 16 -1.088081 1 Li py - Vector 44 Occ=0.000000D+00 E= 1.165764D-01 - MO Center= -1.9D-01, 1.9D-01, -6.6D-01, r^2= 2.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.137719D-01 + MO Center= -4.3D-01, -5.5D-01, 3.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 30.719595 6 Li s 127 -23.050011 7 Li s - 43 -7.248923 3 H s 53 5.437816 4 H s - 99 -5.341558 6 Li px 100 5.233587 6 Li py - 128 -4.733100 7 Li px 129 4.625197 7 Li py - 10 -4.342201 1 Li s 69 -3.324646 5 Li s + 69 32.257656 5 Li s 127 -15.862643 7 Li s + 98 -11.070230 6 Li s 33 -7.829992 2 H s + 72 5.404149 5 Li pz 10 -5.324091 1 Li s + 70 -4.790706 5 Li px 71 -4.278971 5 Li py + 130 4.119137 7 Li pz 53 3.850313 4 H s - Vector 45 Occ=0.000000D+00 E= 1.165787D-01 - MO Center= 3.6D-01, -1.1D-02, -3.6D-03, r^2= 2.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.137733D-01 + MO Center= -2.3D-03, 1.8D-03, -6.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -24.092873 7 Li s 10 23.771795 1 Li s - 69 13.560165 5 Li s 98 -13.250602 6 Li s - 13 5.844653 1 Li pz 130 5.871320 7 Li pz - 53 5.687764 4 H s 150 -5.604830 8 H s - 72 5.034933 5 Li pz 101 5.011753 6 Li pz + 98 26.694931 6 Li s 127 -26.611629 7 Li s + 43 -6.478597 3 H s 53 6.460414 4 H s + 100 5.294634 6 Li py 129 5.288321 7 Li py + 99 -4.581573 6 Li px 128 -4.575521 7 Li px + 12 3.460370 1 Li py 71 3.467653 5 Li py - Vector 46 Occ=0.000000D+00 E= 1.165810D-01 - MO Center= -1.8D-01, -1.8D-01, 6.7D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.137747D-01 + MO Center= 4.3D-01, 5.5D-01, 3.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 30.557797 5 Li s 10 -23.339942 1 Li s - 33 -7.208217 2 H s 150 5.506710 8 H s - 70 -5.336435 5 Li px 71 -5.226205 5 Li py - 11 -4.764322 1 Li px 12 -4.654160 1 Li py - 127 -4.129628 7 Li s 65 3.306328 5 Li s + 10 32.296911 1 Li s 98 -15.721552 6 Li s + 127 -11.071189 7 Li s 150 -7.837288 8 H s + 69 -5.509386 5 Li s 13 5.391739 1 Li pz + 11 4.797863 1 Li px 12 4.301301 1 Li py + 101 4.093084 6 Li pz 6 3.816073 1 Li s - Vector 47 Occ=0.000000D+00 E= 1.230341D-01 - MO Center= 1.3D-05, -1.6D-05, 2.6D-04, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.198925D-01 + MO Center= 4.9D-05, 1.5D-04, 9.0D-05, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.359820 2 H s 43 16.357484 3 H s - 53 16.357627 4 H s 150 16.359797 8 H s - 10 -11.703183 1 Li s 69 -11.703022 5 Li s - 98 -11.690976 6 Li s 127 -11.691333 7 Li s - 11 -3.423018 1 Li px 12 -3.423041 1 Li py + 33 16.178559 2 H s 43 16.178908 3 H s + 53 16.178178 4 H s 150 16.179835 8 H s + 10 -11.377317 1 Li s 69 -11.371349 5 Li s + 98 -11.372668 6 Li s 127 -11.368756 7 Li s + 11 -3.406314 1 Li px 12 -3.406563 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.556942D-01 - MO Center= -2.6D-01, 2.8D-01, -3.3D-01, r^2= 1.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.546661D-01 + MO Center= 1.9D-01, -3.8D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.910575 1 Li pz 72 -2.910590 5 Li pz - 71 -2.668475 5 Li py 129 2.668630 7 Li py - 11 -2.610168 1 Li px 128 2.610258 7 Li px - 17 -2.548577 1 Li pz 76 2.548581 5 Li pz - 9 -2.354659 1 Li pz 68 2.354694 5 Li pz + 12 3.069301 1 Li py 100 -3.068964 6 Li py + 16 -2.698693 1 Li py 104 2.698657 6 Li py + 13 -2.524098 1 Li pz 72 2.524433 5 Li pz + 8 -2.505353 1 Li py 96 2.505176 6 Li py + 70 2.254719 5 Li px 99 -2.255015 6 Li px - Vector 49 Occ=0.000000D+00 E= 1.556943D-01 - MO Center= 3.4D-01, -1.9D-01, -1.0D-01, r^2= 1.9D+01 + Vector 49 Occ=0.000000D+00 E= 1.546661D-01 + MO Center= -4.0D-01, 1.1D-02, -1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 3.095395 5 Li px 99 -3.095447 6 Li px - 74 -2.710418 5 Li px 103 2.710420 6 Li px - 12 2.645162 1 Li py 100 -2.645193 6 Li py - 66 -2.504198 5 Li px 95 2.504240 6 Li px - 16 -2.316178 1 Li py 104 2.316183 6 Li py + 11 3.233692 1 Li px 128 -3.233835 7 Li px + 15 -2.843428 1 Li px 132 2.843439 7 Li px + 7 -2.639633 1 Li px 124 2.639670 7 Li px + 13 -2.021644 1 Li pz 72 2.021756 5 Li pz + 101 1.912854 6 Li pz 130 -1.912696 7 Li pz - Vector 50 Occ=0.000000D+00 E= 1.556943D-01 - MO Center= -7.3D-02, -8.1D-02, 4.3D-01, r^2= 1.9D+01 + Vector 50 Occ=0.000000D+00 E= 1.546661D-01 + MO Center= 2.1D-01, 3.7D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 3.327519 6 Li pz 130 -3.327750 7 Li pz - 105 -2.913737 6 Li pz 134 2.913763 7 Li pz - 97 -2.691953 6 Li pz 126 2.692171 7 Li pz - 12 -2.047263 1 Li py 100 2.047491 6 Li py - 11 1.872947 1 Li px 128 -1.872972 7 Li px + 71 3.022598 5 Li py 129 -3.022742 7 Li py + 75 -2.657816 5 Li py 133 2.657832 7 Li py + 101 -2.575390 6 Li pz 130 2.575402 7 Li pz + 67 -2.467275 5 Li py 125 2.467430 7 Li py + 70 -2.319134 5 Li px 99 2.319235 6 Li px - Vector 51 Occ=0.000000D+00 E= 1.588520D-01 - MO Center= -1.2D-01, 1.3D-01, -5.2D-01, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 1.575949D-01 + MO Center= 1.2D-03, -5.5D-01, -1.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.019020 6 Li s 127 -4.731392 7 Li s - 94 3.180756 6 Li s 43 2.676433 3 H s - 42 -2.580803 3 H s 123 -2.500228 7 Li s - 53 -2.103822 4 H s 52 2.028699 4 H s - 95 -1.697143 6 Li px 124 -1.684802 7 Li px + 69 4.773732 5 Li s 127 -4.785608 7 Li s + 65 3.020210 5 Li s 123 -3.027807 7 Li s + 33 2.373260 2 H s 53 -2.379266 4 H s + 32 -2.284569 2 H s 52 2.290252 4 H s + 66 -1.754694 5 Li px 68 1.758734 5 Li pz - Vector 52 Occ=0.000000D+00 E= 1.588524D-01 - MO Center= 2.4D-01, -5.5D-03, -1.3D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 1.575950D-01 + MO Center= -2.7D-01, 7.5D-02, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -4.661591 7 Li s 10 4.621657 1 Li s - 69 2.882275 5 Li s 98 -2.841427 6 Li s - 123 -2.463004 7 Li s 6 2.441687 1 Li s - 9 2.303083 1 Li pz 126 2.303390 7 Li pz - 68 2.286451 5 Li pz 97 2.286132 6 Li pz + 98 4.913346 6 Li s 69 -3.143559 5 Li s + 127 -3.132654 7 Li s 94 3.108349 6 Li s + 43 2.442601 3 H s 42 -2.351315 3 H s + 96 2.275387 6 Li py 67 2.234440 5 Li py + 125 2.233973 7 Li py 8 2.193029 1 Li py - Vector 53 Occ=0.000000D+00 E= 1.588527D-01 - MO Center= -1.2D-01, -1.2D-01, 5.2D-01, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 1.575951D-01 + MO Center= 2.7D-01, 4.7D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 5.998346 5 Li s 10 -4.768881 1 Li s - 65 3.168541 5 Li s 33 2.666180 2 H s - 32 -2.571168 2 H s 6 -2.519104 1 Li s - 150 -2.119946 8 H s 149 2.044248 8 H s - 66 -1.700989 5 Li px 7 -1.689242 1 Li px + 10 5.693702 1 Li s 6 3.601746 1 Li s + 98 -3.182939 6 Li s 150 2.830247 8 H s + 149 -2.724543 8 H s 94 -2.013654 6 Li s + 7 1.663391 1 Li px 9 1.657201 1 Li pz + 95 1.605291 6 Li px 97 1.599153 6 Li pz - Vector 54 Occ=0.000000D+00 E= 1.896551D-01 - MO Center= 5.8D-01, -4.9D-01, 7.4D-01, r^2= 1.8D+01 + Vector 54 Occ=0.000000D+00 E= 1.866389D-01 + MO Center= -5.4D-01, 6.4D-01, 7.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 16.324217 6 Li s 94 -10.160713 6 Li s - 127 -7.680668 7 Li s 69 -5.240216 5 Li s - 96 -5.033883 6 Li py 95 4.836007 6 Li px - 123 4.780564 7 Li s 97 4.573234 6 Li pz - 43 3.790356 3 H s 100 3.800494 6 Li py + 127 16.885284 7 Li s 123 -10.289867 7 Li s + 98 -7.219375 6 Li s 69 -5.922441 5 Li s + 124 -5.075931 7 Li px 125 4.852822 7 Li py + 126 4.720029 7 Li pz 94 4.399422 6 Li s + 128 3.925088 7 Li px 129 -3.830814 7 Li py - Vector 55 Occ=0.000000D+00 E= 1.896561D-01 - MO Center= -9.3D-02, 8.8D-01, 6.4D-02, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 1.866395D-01 + MO Center= 9.5D-01, -7.0D-02, 5.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -13.836221 7 Li s 69 12.686835 5 Li s - 123 8.612009 7 Li s 65 -7.896827 5 Li s - 126 -4.773142 7 Li pz 68 -4.516758 5 Li pz - 124 4.257698 7 Li px 66 4.001341 5 Li px - 130 3.418782 7 Li pz 53 -3.212558 4 H s + 98 -14.262531 6 Li s 69 13.353057 5 Li s + 94 8.691334 6 Li s 65 -8.137444 5 Li s + 97 -4.712780 6 Li pz 68 -4.512004 5 Li pz + 96 4.416477 6 Li py 67 4.215686 5 Li py + 101 3.495095 6 Li pz 100 -3.369860 6 Li py - Vector 56 Occ=0.000000D+00 E= 1.896566D-01 - MO Center= -4.8D-01, -3.8D-01, -8.0D-01, r^2= 1.8D+01 + Vector 56 Occ=0.000000D+00 E= 1.866398D-01 + MO Center= -4.2D-01, -5.7D-01, -7.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 15.905997 1 Li s 6 -9.900245 1 Li s - 69 -9.217100 5 Li s 65 5.737130 5 Li s - 8 -5.057651 1 Li py 127 -4.791557 7 Li s - 7 -4.745942 1 Li px 9 -4.269223 1 Li pz - 12 3.762674 1 Li py 150 3.693193 8 H s + 10 16.496140 1 Li s 6 -10.052456 1 Li s + 69 -8.738750 5 Li s 98 -5.848628 6 Li s + 65 5.324999 5 Li s 7 -5.137873 1 Li px + 8 -4.734313 1 Li py 9 -4.438545 1 Li pz + 11 3.910204 1 Li px 12 3.739815 1 Li py - Vector 57 Occ=0.000000D+00 E= 2.543606D-01 - MO Center= 2.0D-06, -2.2D-07, -2.9D-06, r^2= 1.1D+01 + Vector 57 Occ=0.000000D+00 E= 2.527950D-01 + MO Center= 8.9D-07, -3.3D-08, -1.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.451391 2 H s 43 5.451395 3 H s - 53 5.451389 4 H s 150 5.451382 8 H s - 10 -3.856907 1 Li s 69 -3.856828 5 Li s - 98 -3.856747 6 Li s 127 -3.856831 7 Li s - 11 -0.519894 1 Li px 12 -0.519902 1 Li py + 33 5.561426 2 H s 43 5.561422 3 H s + 53 5.561422 4 H s 150 5.561419 8 H s + 10 -3.920100 1 Li s 69 -3.920000 5 Li s + 98 -3.920044 6 Li s 127 -3.920019 7 Li s + 11 -0.547334 1 Li px 12 -0.547310 1 Li py - Vector 58 Occ=0.000000D+00 E= 2.745589D-01 - MO Center= -2.5D-06, -1.7D-06, -1.5D-05, r^2= 1.1D+01 + Vector 58 Occ=0.000000D+00 E= 2.723500D-01 + MO Center= 7.8D-07, -5.2D-06, -6.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.625878 2 H s 43 8.625860 3 H s - 53 8.625856 4 H s 150 8.625867 8 H s - 10 -5.840250 1 Li s 69 -5.840192 5 Li s - 98 -5.840307 6 Li s 127 -5.840404 7 Li s - 32 -3.907783 2 H s 42 -3.907936 3 H s + 33 8.338748 2 H s 43 8.338745 3 H s + 53 8.338740 4 H s 150 8.338744 8 H s + 10 -5.629573 1 Li s 69 -5.629466 5 Li s + 98 -5.629551 6 Li s 127 -5.629596 7 Li s + 32 -3.884580 2 H s 42 -3.884609 3 H s - Vector 59 Occ=0.000000D+00 E= 2.896748D-01 - MO Center= 1.6D-05, 4.1D-06, -3.7D-06, r^2= 1.0D+01 + Vector 59 Occ=0.000000D+00 E= 2.891448D-01 + MO Center= -1.8D-05, -3.7D-06, 5.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.921682 1 Li dyz 87 -0.921738 5 Li dyz - 116 -0.921706 6 Li dyz 145 0.921733 7 Li dyz - 7 0.661119 1 Li px 66 -0.660964 5 Li px - 95 -0.660879 6 Li px 124 0.661170 7 Li px - 26 -0.565310 1 Li dxz 85 0.565396 5 Li dxz + 28 0.897835 1 Li dyz 87 -0.897765 5 Li dyz + 116 -0.898198 6 Li dyz 145 0.898163 7 Li dyz + 25 -0.653216 1 Li dxy 84 -0.653170 5 Li dxy + 113 0.653185 6 Li dxy 142 0.653346 7 Li dxy + 7 0.640070 1 Li px 66 -0.640207 5 Li px - Vector 60 Occ=0.000000D+00 E= 2.896748D-01 - MO Center= -7.9D-07, -4.4D-06, 2.3D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.891448D-01 + MO Center= -8.6D-06, 3.6D-05, 2.6D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.858591 1 Li dxy 84 0.858505 5 Li dxy - 113 -0.858563 6 Li dxy 142 -0.858579 7 Li dxy - 26 -0.737806 1 Li dxz 85 0.737853 5 Li dxz - 114 -0.737992 6 Li dxz 143 0.737936 7 Li dxz - 9 0.616006 1 Li pz 68 0.615835 5 Li pz + 26 0.895644 1 Li dxz 85 -0.895522 5 Li dxz + 114 0.895515 6 Li dxz 143 -0.895706 7 Li dxz + 25 -0.659597 1 Li dxy 84 -0.659934 5 Li dxy + 113 0.659759 6 Li dxy 142 0.659780 7 Li dxy + 8 0.639192 1 Li py 67 -0.638389 5 Li py - Vector 61 Occ=0.000000D+00 E= 2.917152D-01 - MO Center= -5.9D-02, 5.8D-02, 5.7D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 2.895859D-01 + MO Center= -2.8D-01, 3.7D-01, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 11.457051 7 Li s 94 -10.342556 6 Li s - 127 6.194471 7 Li s 98 -5.592258 6 Li s - 124 5.453164 7 Li px 125 -5.459069 7 Li py - 95 4.997621 6 Li px 96 -5.003468 6 Li py - 126 -4.762009 7 Li pz 97 4.148421 6 Li pz + 123 13.030821 7 Li s 127 6.993394 7 Li s + 124 6.082863 7 Li px 125 -5.915226 7 Li py + 126 -5.874316 7 Li pz 94 -5.525482 6 Li s + 65 -4.945731 5 Li s 95 3.003610 6 Li px + 98 -2.965596 6 Li s 52 2.889649 4 H s - Vector 62 Occ=0.000000D+00 E= 2.917173D-01 - MO Center= -2.6D-02, -1.4D-01, -3.4D-03, r^2= 1.5D+01 + Vector 62 Occ=0.000000D+00 E= 2.895867D-01 + MO Center= 5.4D-01, -7.8D-03, 7.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 8.811343 1 Li s 94 -8.452559 6 Li s - 123 -6.876543 7 Li s 65 6.517765 5 Li s - 10 4.764824 1 Li s 9 4.688647 1 Li pz - 98 -4.569899 6 Li s 97 4.541860 6 Li pz - 126 3.898178 7 Li pz 7 3.738716 1 Li px + 94 -10.817118 6 Li s 65 10.668884 5 Li s + 98 -5.805289 6 Li s 69 5.726213 5 Li s + 97 5.228816 6 Li pz 68 5.167987 5 Li pz + 96 -5.158475 6 Li py 67 -5.097562 5 Li py + 95 4.448799 6 Li px 66 -4.367296 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.917194D-01 - MO Center= 8.5D-02, 8.5D-02, -5.7D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 2.895873D-01 + MO Center= -2.5D-01, -3.6D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 11.678649 5 Li s 6 -10.056889 1 Li s - 69 6.315163 5 Li s 66 -5.541316 5 Li px - 67 -5.547189 5 Li py 10 -5.438042 1 Li s - 7 -4.878428 1 Li px 8 -4.884312 1 Li py - 68 4.888718 5 Li pz 9 -3.995810 1 Li pz + 6 12.908421 1 Li s 10 6.928135 1 Li s + 7 6.071924 1 Li px 65 -5.934887 5 Li s + 8 5.845755 1 Li py 9 5.786707 1 Li pz + 94 -5.095804 6 Li s 66 3.210534 5 Li px + 69 -3.184801 5 Li s 67 2.984421 5 Li py - Vector 64 Occ=0.000000D+00 E= 2.982466D-01 - MO Center= 3.4D-02, -3.9D-02, -3.2D-01, r^2= 9.5D+00 + Vector 64 Occ=0.000000D+00 E= 2.976652D-01 + MO Center= 1.5D-01, -2.0D-01, -2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.214899 1 Li dzz 88 -1.214896 5 Li dzz - 9 0.981488 1 Li pz 68 -0.981453 5 Li pz - 27 -0.717953 1 Li dyy 115 0.717951 6 Li dyy - 83 0.636320 5 Li dxx 112 -0.636322 6 Li dxx - 8 -0.579981 1 Li py 86 0.578574 5 Li dyy + 29 1.088953 1 Li dzz 88 -1.088940 5 Li dzz + 27 -0.979202 1 Li dyy 115 0.979210 6 Li dyy + 9 0.860812 1 Li pz 68 -0.860641 5 Li pz + 83 0.841486 5 Li dxx 112 -0.841479 6 Li dxx + 8 -0.773912 1 Li py 96 0.774018 6 Li py - Vector 65 Occ=0.000000D+00 E= 2.982466D-01 - MO Center= 2.1D-02, 8.7D-02, 2.9D-03, r^2= 9.6D+00 + Vector 65 Occ=0.000000D+00 E= 2.976652D-01 + MO Center= 4.8D-02, 3.0D-01, 3.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.972566 5 Li dyy 144 -0.972569 7 Li dyy - 83 -0.884259 5 Li dxx 112 0.884260 6 Li dxx - 24 -0.826399 1 Li dxx 141 0.826402 7 Li dxx - 67 -0.785678 5 Li py 125 0.785715 7 Li py - 27 0.738101 1 Li dyy 115 -0.738101 6 Li dyy + 86 1.187373 5 Li dyy 144 -1.187360 7 Li dyy + 67 -0.938591 5 Li py 125 0.938398 7 Li py + 83 -0.783165 5 Li dxx 112 0.783154 6 Li dxx + 24 -0.629759 1 Li dxx 141 0.629768 7 Li dxx + 66 0.619006 5 Li px 95 -0.618881 6 Li px - Vector 66 Occ=0.000000D+00 E= 2.982466D-01 - MO Center= -5.6D-02, -4.8D-02, 3.2D-01, r^2= 9.5D+00 + Vector 66 Occ=0.000000D+00 E= 2.976652D-01 + MO Center= -2.0D-01, -1.0D-01, 2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.210097 6 Li dzz 146 -1.210076 7 Li dzz - 97 -0.977701 6 Li pz 126 0.977429 7 Li pz - 24 -0.749985 1 Li dxx 141 0.749988 7 Li dxx - 27 0.657327 1 Li dyy 115 -0.657327 6 Li dyy - 7 -0.605943 1 Li px 124 0.605994 7 Li px + 117 -1.068912 6 Li dzz 146 1.068917 7 Li dzz + 24 1.031438 1 Li dxx 141 -1.031439 7 Li dxx + 97 0.844826 6 Li pz 126 -0.844925 7 Li pz + 7 0.815272 1 Li px 124 -0.815254 7 Li px + 27 -0.680274 1 Li dyy 115 0.680281 6 Li dyy - Vector 67 Occ=0.000000D+00 E= 3.485303D-01 - MO Center= 6.7D-02, 7.0D-02, 5.3D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 3.477069D-01 + MO Center= -2.7D-01, -2.4D-01, 4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 6.257377 6 Li pz 126 -6.257679 7 Li pz - 67 -3.597403 5 Li py 125 3.597623 7 Li py - 66 3.464352 5 Li px 95 -3.464541 6 Li px - 113 -3.342879 6 Li dxy 142 3.342550 7 Li dxy - 101 -3.036229 6 Li pz 130 3.036126 7 Li pz + 97 5.836854 6 Li pz 126 -5.836839 7 Li pz + 7 4.731286 1 Li px 124 -4.731532 7 Li px + 8 -4.347873 1 Li py 96 4.347708 6 Li py + 113 -3.122137 6 Li dxy 142 3.122181 7 Li dxy + 101 -2.833023 6 Li pz 130 2.832950 7 Li pz - Vector 68 Occ=0.000000D+00 E= 3.485303D-01 - MO Center= -2.8D-01, 1.5D-01, -4.3D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 3.477069D-01 + MO Center= -4.6D-02, 4.9D-01, -3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 5.451120 1 Li px 124 -5.451233 7 Li px - 67 4.868702 5 Li py 125 -4.868641 7 Li py - 8 -3.573139 1 Li py 96 3.573157 6 Li py - 66 -2.990720 5 Li px 95 2.990565 6 Li px - 28 -2.911910 1 Li dyz 145 2.911811 7 Li dyz + 67 6.151528 5 Li py 125 -6.151927 7 Li py + 7 3.923711 1 Li px 124 -3.923603 7 Li px + 66 -3.461694 5 Li px 95 3.461778 6 Li px + 85 -3.290781 5 Li dxz 143 3.290393 7 Li dxz + 71 -2.985911 5 Li py 129 2.985724 7 Li py - Vector 69 Occ=0.000000D+00 E= 3.485304D-01 - MO Center= 2.2D-01, -2.2D-01, -4.9D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 3.477069D-01 + MO Center= 3.2D-01, -2.5D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.996159 1 Li pz 68 -5.996230 5 Li pz - 8 -4.350646 1 Li py 96 4.350895 6 Li py - 66 -4.307121 5 Li px 95 4.307285 6 Li px - 25 -3.202909 1 Li dxy 84 3.202852 5 Li dxy - 13 -2.909338 1 Li pz 72 2.909287 5 Li pz + 9 5.664570 1 Li pz 68 -5.664880 5 Li pz + 66 -5.026907 5 Li px 95 5.027276 6 Li px + 8 -4.364446 1 Li py 96 4.364255 6 Li py + 25 -3.030201 1 Li dxy 84 3.029851 5 Li dxy + 13 -2.749438 1 Li pz 72 2.749417 5 Li pz - Vector 70 Occ=0.000000D+00 E= 3.591570D-01 - MO Center= 3.2D-02, -3.2D-02, 2.9D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.580542D-01 + MO Center= 4.2D-02, 2.9D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 8.999995 6 Li s 127 -8.041550 7 Li s - 94 4.664003 6 Li s 42 -4.220753 3 H s - 123 -4.167335 7 Li s 52 3.771147 4 H s - 95 -3.035576 6 Li px 96 3.000979 6 Li py - 124 -2.930304 7 Li px 125 2.895966 7 Li py + 69 8.974460 5 Li s 127 -7.785944 7 Li s + 65 4.682282 5 Li s 32 -4.185765 2 H s + 123 -4.062155 7 Li s 52 3.631334 4 H s + 68 3.074065 5 Li pz 66 -2.965932 5 Li px + 126 2.940152 7 Li pz 124 -2.829844 7 Li px - Vector 71 Occ=0.000000D+00 E= 3.591582D-01 - MO Center= -1.1D-01, -5.0D-02, -1.0D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.580545D-01 + MO Center= 1.1D-01, -4.3D-02, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.649878 1 Li s 127 -6.574621 7 Li s - 98 -5.218249 6 Li s 69 4.143643 5 Li s - 6 3.964325 1 Li s 9 3.650249 1 Li pz - 149 -3.587581 8 H s 126 3.531862 7 Li pz - 123 -3.407250 7 Li s 97 3.383894 6 Li pz + 98 8.778808 6 Li s 127 -6.296269 7 Li s + 69 -4.571761 5 Li s 94 4.580209 6 Li s + 42 -4.094436 3 H s 96 3.592221 6 Li py + 125 3.309035 7 Li py 123 -3.284908 7 Li s + 67 3.114273 5 Li py 52 2.936464 4 H s - Vector 72 Occ=0.000000D+00 E= 3.591596D-01 - MO Center= 8.1D-02, 8.2D-02, -2.7D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.580551D-01 + MO Center= -1.5D-01, -2.5D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.606448 5 Li s 10 -7.126733 1 Li s - 65 4.978409 5 Li s 32 -4.505250 2 H s - 6 -3.693420 1 Li s 149 3.342433 8 H s - 66 -3.064866 5 Li px 67 -3.032317 5 Li py - 7 -2.792686 1 Li px 8 -2.760202 1 Li py + 10 10.098943 1 Li s 98 -5.360772 6 Li s + 6 5.268923 1 Li s 149 -4.710209 8 H s + 9 3.022378 1 Li pz 7 2.963053 1 Li px + 94 -2.796808 6 Li s 150 -2.755907 8 H s + 42 2.500255 3 H s 97 2.484176 6 Li pz - Vector 73 Occ=0.000000D+00 E= 3.736749D-01 - MO Center= 1.4D-06, -3.3D-06, -5.7D-06, r^2= 9.2D+00 + Vector 73 Occ=0.000000D+00 E= 3.726372D-01 + MO Center= 3.9D-06, -1.7D-06, 2.9D-07, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.133305 1 Li dzz 88 1.133305 5 Li dzz - 117 1.133287 6 Li dzz 146 1.133258 7 Li dzz - 27 -0.998657 1 Li dyy 86 -0.998605 5 Li dyy - 115 -0.998626 6 Li dyy 144 -0.998619 7 Li dyy - 9 0.535440 1 Li pz 68 0.535436 5 Li pz + 27 1.187113 1 Li dyy 86 1.187141 5 Li dyy + 115 1.187166 6 Li dyy 144 1.187111 7 Li dyy + 29 -0.890386 1 Li dzz 88 -0.890327 5 Li dzz + 117 -0.890351 6 Li dzz 146 -0.890392 7 Li dzz + 8 0.559230 1 Li py 67 -0.559160 5 Li py - Vector 74 Occ=0.000000D+00 E= 3.736749D-01 - MO Center= 5.1D-07, 1.1D-08, -7.5D-06, r^2= 9.2D+00 + Vector 74 Occ=0.000000D+00 E= 3.726372D-01 + MO Center= -4.4D-07, -1.4D-06, -7.7D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.230845 1 Li dxx 83 1.230859 5 Li dxx - 112 1.230868 6 Li dxx 141 1.230876 7 Li dxx - 27 -0.732032 1 Li dyy 86 -0.732044 5 Li dyy - 115 -0.732059 6 Li dyy 144 -0.732073 7 Li dyy - 7 0.581430 1 Li px 66 -0.581449 5 Li px + 24 1.199441 1 Li dxx 83 1.199460 5 Li dxx + 112 1.199422 6 Li dxx 141 1.199452 7 Li dxx + 29 -0.856761 1 Li dzz 88 -0.856751 5 Li dzz + 117 -0.856710 6 Li dzz 146 -0.856703 7 Li dzz + 7 0.564979 1 Li px 66 -0.564983 5 Li px - Vector 75 Occ=0.000000D+00 E= 3.938215D-01 - MO Center= 2.9D-01, -3.0D-01, -6.7D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.928036D-01 + MO Center= 4.0D-01, -4.0D-01, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 10.196399 4 H s 127 10.014996 7 Li s - 42 -6.485710 3 H s 98 -6.370303 6 Li s - 53 -3.639442 4 H s 97 3.113000 6 Li pz - 7 -2.779235 1 Li px 67 2.793074 5 Li py - 126 -2.408569 7 Li pz 43 2.315047 3 H s + 52 10.492183 4 H s 127 10.324317 7 Li s + 42 -5.310652 3 H s 98 -5.225774 6 Li s + 53 -3.764869 4 H s 97 3.094453 6 Li pz + 7 -2.900717 1 Li px 67 2.908922 5 Li py + 32 -2.649946 2 H s 69 -2.607599 5 Li s - Vector 76 Occ=0.000000D+00 E= 3.938228D-01 - MO Center= -3.8D-01, 2.1D-01, -6.1D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 3.928044D-01 + MO Center= -4.5D-01, 3.5D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 8.498270 3 H s 98 8.347803 6 Li s - 32 -6.609799 2 H s 69 -6.493002 5 Li s - 149 -5.141652 8 H s 10 -5.050771 1 Li s - 52 3.253132 4 H s 127 3.195572 7 Li s - 43 -3.033360 3 H s 66 2.679523 5 Li px + 42 9.240953 3 H s 98 9.093695 6 Li s + 32 -6.023668 2 H s 69 -5.927679 5 Li s + 149 -5.134423 8 H s 10 -5.052690 1 Li s + 43 -3.315982 3 H s 66 2.819198 5 Li px + 8 -2.757265 1 Li py 126 2.265780 7 Li pz - Vector 77 Occ=0.000000D+00 E= 3.938237D-01 - MO Center= 8.5D-02, 8.8D-02, 7.3D-01, r^2= 1.2D+01 + Vector 77 Occ=0.000000D+00 E= 3.928048D-01 + MO Center= 5.1D-02, 5.2D-02, 7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 9.228763 8 H s 10 9.066313 1 Li s - 32 -8.196984 2 H s 69 -8.052698 5 Li s - 150 -3.294382 8 H s 68 -2.981811 5 Li pz - 33 2.926027 2 H s 9 2.785961 1 Li pz - 96 -2.448615 6 Li py 124 -2.430638 7 Li px + 149 9.000888 8 H s 10 8.857824 1 Li s + 32 -8.395308 2 H s 69 -8.261693 5 Li s + 150 -3.229929 8 H s 33 3.012598 2 H s + 68 -2.922146 5 Li pz 9 2.807133 1 Li pz + 96 -2.367374 6 Li py 124 -2.348993 7 Li px - Vector 78 Occ=0.000000D+00 E= 4.365999D-01 - MO Center= 1.1D-06, -2.2D-06, -2.6D-06, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 4.351727D-01 + MO Center= -9.5D-07, -8.3D-07, -1.8D-07, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.188054 1 Li s 65 3.188051 5 Li s - 94 3.188052 6 Li s 123 3.188038 7 Li s - 24 -1.546326 1 Li dxx 27 -1.546323 1 Li dyy - 29 -1.546320 1 Li dzz 83 -1.546323 5 Li dxx - 86 -1.546324 5 Li dyy 88 -1.546320 5 Li dzz + 6 3.207260 1 Li s 65 3.207255 5 Li s + 94 3.207258 6 Li s 123 3.207260 7 Li s + 24 -1.553915 1 Li dxx 27 -1.553917 1 Li dyy + 29 -1.553908 1 Li dzz 83 -1.553905 5 Li dxx + 86 -1.553911 5 Li dyy 88 -1.553914 5 Li dzz - Vector 79 Occ=0.000000D+00 E= 4.595148D-01 - MO Center= 2.3D-06, 3.7D-08, 4.3D-06, r^2= 9.5D+00 + Vector 79 Occ=0.000000D+00 E= 4.594721D-01 + MO Center= 3.0D-07, 1.4D-06, 1.2D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.483950 1 Li px 66 -1.483943 5 Li px - 95 -1.483962 6 Li px 124 1.483965 7 Li px - 24 1.237926 1 Li dxx 83 1.237924 5 Li dxx - 112 1.237919 6 Li dxx 141 1.237928 7 Li dxx - 8 -0.870206 1 Li py 67 0.870207 5 Li py + 7 1.442849 1 Li px 66 -1.442849 5 Li px + 95 -1.442878 6 Li px 124 1.442871 7 Li px + 24 1.204024 1 Li dxx 83 1.204033 5 Li dxx + 112 1.204035 6 Li dxx 141 1.204035 7 Li dxx + 9 -1.020723 1 Li pz 68 -1.020743 5 Li pz - Vector 80 Occ=0.000000D+00 E= 4.595148D-01 - MO Center= -1.6D-06, -2.7D-07, -3.6D-06, r^2= 9.5D+00 + Vector 80 Occ=0.000000D+00 E= 4.594721D-01 + MO Center= -7.5D-07, -7.6D-07, 1.2D-07, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.359193 1 Li pz 68 1.359183 5 Li pz - 97 -1.359159 6 Li pz 126 -1.359188 7 Li pz - 8 -1.211095 1 Li py 67 1.211104 5 Li py - 96 -1.211118 6 Li py 125 1.211102 7 Li py - 29 1.133844 1 Li dzz 88 1.133833 5 Li dzz + 8 1.422367 1 Li py 67 -1.422341 5 Li py + 96 1.422338 6 Li py 125 -1.422357 7 Li py + 27 1.186914 1 Li dyy 86 1.186924 5 Li dyy + 115 1.186917 6 Li dyy 144 1.186909 7 Li dyy + 9 -1.076744 1 Li pz 68 -1.076766 5 Li pz - Vector 81 Occ=0.000000D+00 E= 4.827285D-01 - MO Center= -1.0D-02, 1.5D-02, -9.5D-03, r^2= 7.9D+00 + Vector 81 Occ=0.000000D+00 E= 4.819396D-01 + MO Center= 5.1D-04, 4.3D-04, -6.3D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.953125 6 Li s 6 -2.047310 1 Li s - 126 -1.469995 7 Li pz 66 -1.409811 5 Li px - 68 -1.377658 5 Li pz 9 -1.328118 1 Li pz - 124 -1.317461 7 Li px 7 -1.260911 1 Li px - 97 -1.235781 6 Li pz 98 1.239461 6 Li s + 65 3.857221 5 Li s 6 -1.750951 1 Li s + 125 -1.485337 7 Li py 96 -1.389371 6 Li py + 8 -1.367776 1 Li py 95 -1.292075 6 Li px + 67 -1.271805 5 Li py 94 -1.276543 6 Li s + 124 -1.196104 7 Li px 143 1.190442 7 Li dxz - Vector 82 Occ=0.000000D+00 E= 4.827287D-01 - MO Center= 6.8D-03, 2.8D-03, 1.3D-02, r^2= 7.9D+00 + Vector 82 Occ=0.000000D+00 E= 4.819397D-01 + MO Center= -1.4D-04, -7.4D-04, -9.0D-05, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.449070 1 Li s 65 -2.508442 5 Li s - 96 1.917416 6 Li py 125 1.871818 7 Li py - 67 1.832540 5 Li py 8 1.786946 1 Li py - 123 -1.698066 7 Li s 114 -1.411939 6 Li dxz - 143 -1.311057 7 Li dxz 85 -1.224147 5 Li dxz + 6 3.347515 1 Li s 94 -2.850968 6 Li s + 68 1.767601 5 Li pz 126 1.744972 7 Li pz + 97 1.655311 6 Li pz 9 1.632670 1 Li pz + 84 -1.310527 5 Li dxy 142 -1.255019 7 Li dxy + 124 1.218719 7 Li px 66 1.196073 5 Li px - Vector 83 Occ=0.000000D+00 E= 4.827288D-01 - MO Center= 3.2D-03, -1.8D-02, -3.0D-03, r^2= 7.9D+00 + Vector 83 Occ=0.000000D+00 E= 4.819398D-01 + MO Center= -3.6D-04, 3.1D-04, 7.2D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.546160 7 Li s 65 -2.981750 5 Li s - 97 -1.571776 6 Li pz 9 -1.544412 1 Li pz - 7 1.488068 1 Li px 95 1.460730 6 Li px - 68 -1.418466 5 Li pz 126 -1.391133 7 Li pz - 66 1.325028 5 Li px 124 1.297682 7 Li px + 123 3.705270 7 Li s 94 -2.332174 6 Li s + 67 -1.593661 5 Li py 8 -1.531104 1 Li py + 96 -1.468671 6 Li py 125 -1.406126 7 Li py + 7 1.355559 1 Li px 66 1.293031 5 Li px + 85 1.240250 5 Li dxz 95 1.205514 6 Li px - Vector 84 Occ=0.000000D+00 E= 5.200853D-01 - MO Center= -1.1D-01, 1.1D-01, 4.7D-01, r^2= 8.6D+00 + Vector 84 Occ=0.000000D+00 E= 5.183694D-01 + MO Center= -2.4D-01, 2.9D-01, 3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.514083 7 Li s 98 -7.493266 6 Li s - 52 -5.236643 4 H s 42 4.124426 3 H s - 126 3.245245 7 Li pz 124 -3.108638 7 Li px - 125 3.108907 7 Li py 146 -3.004559 7 Li dzz - 53 2.862992 4 H s 97 -2.632011 6 Li pz + 127 10.293084 7 Li s 52 -5.707173 4 H s + 98 -4.928894 6 Li s 69 -3.443431 5 Li s + 126 3.438243 7 Li pz 125 3.402644 7 Li py + 124 -3.366126 7 Li px 53 3.104606 4 H s + 146 -3.093961 7 Li dzz 144 -3.009060 7 Li dyy + + Vector 85 Occ=0.000000D+00 E= 5.183696D-01 + MO Center= 4.5D-01, -3.1D-02, 2.2D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -8.667000 6 Li s 69 8.175828 5 Li s + 42 4.805546 3 H s 32 -4.533313 2 H s + 95 -2.991554 6 Li px 66 2.844988 5 Li px + 96 2.834098 6 Li py 112 2.835275 6 Li dxx + 97 -2.768847 6 Li pz 83 -2.729195 5 Li dxx + + Vector 86 Occ=0.000000D+00 E= 5.183698D-01 + MO Center= -2.1D-01, -2.6D-01, -3.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.152318 1 Li s 149 -5.629150 8 H s + 69 -5.535108 5 Li s 9 -3.407392 1 Li pz + 8 -3.350238 1 Li py 7 -3.309864 1 Li px + 98 -3.151044 6 Li s 29 -3.090149 1 Li dzz + 32 3.068973 2 H s 150 3.062216 8 H s + + Vector 87 Occ=0.000000D+00 E= 5.676480D-01 + MO Center= 2.4D-01, -2.4D-01, -3.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.863355 4 H s 53 3.184578 4 H s + 97 2.438219 6 Li pz 117 -2.268212 6 Li dzz + 7 -2.185269 1 Li px 67 2.183382 5 Li py + 24 -2.038071 1 Li dxx 86 -2.036333 5 Li dyy + 126 -2.007647 7 Li pz 42 -1.901415 3 H s + + Vector 88 Occ=0.000000D+00 E= 5.676485D-01 + MO Center= -2.5D-01, 2.3D-01, -8.1D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.424623 3 H s 43 2.822896 3 H s + 66 2.277484 5 Li px 8 -2.239537 1 Li py + 32 -2.106487 2 H s 83 -2.116268 5 Li dxx + 27 -2.081760 1 Li dyy 95 -1.988198 6 Li px + 149 -1.968920 8 H s 96 1.920068 6 Li py + + Vector 89 Occ=0.000000D+00 E= 5.676487D-01 + MO Center= 1.1D-02, 1.2D-02, 4.3D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -3.240911 8 H s 32 3.155401 2 H s + 150 -2.671487 8 H s 33 2.601011 2 H s + 68 2.475884 5 Li pz 9 -2.457119 1 Li pz + 88 2.294357 5 Li dzz 29 -2.276171 1 Li dzz + 96 1.626305 6 Li py 124 1.607964 7 Li px + + Vector 90 Occ=0.000000D+00 E= 5.818990D-01 + MO Center= 4.6D-02, 4.2D-02, 3.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 3.881073 6 Li pz 126 -3.881100 7 Li pz + 113 -2.950884 6 Li dxy 142 2.950856 7 Li dxy + 66 2.278450 5 Li px 95 -2.278547 6 Li px + 67 -2.083167 5 Li py 125 2.083121 7 Li py + 7 1.797864 1 Li px 124 -1.797869 7 Li px + + Vector 91 Occ=0.000000D+00 E= 5.818990D-01 + MO Center= -2.2D-01, 1.7D-01, -6.6D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.436234 1 Li px 124 -3.436182 7 Li px + 67 3.213241 5 Li py 125 -3.213380 7 Li py + 28 -2.612606 1 Li dyz 145 2.612631 7 Li dyz + 85 -2.443110 5 Li dxz 143 2.443166 7 Li dxz + 8 -1.753949 1 Li py 96 1.753930 6 Li py + + Vector 92 Occ=0.000000D+00 E= 5.818991D-01 + MO Center= 1.8D-01, -2.1D-01, -2.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.514051 1 Li pz 68 -3.513950 5 Li pz + 8 -3.093752 1 Li py 96 3.093873 6 Li py + 66 -2.771487 5 Li px 95 2.771367 6 Li px + 25 -2.671737 1 Li dxy 84 2.671815 5 Li dxy + 26 2.352345 1 Li dxz 114 -2.352280 6 Li dxz + + Vector 93 Occ=0.000000D+00 E= 5.877341D-01 + MO Center= 3.7D-06, -5.7D-06, -1.0D-05, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.710003 2 H s 43 8.710022 3 H s + 53 8.710053 4 H s 150 8.710002 8 H s + 10 -5.831100 1 Li s 69 -5.831026 5 Li s + 98 -5.831036 6 Li s 127 -5.830977 7 Li s + 32 -4.387308 2 H s 42 -4.387266 3 H s + + Vector 94 Occ=0.000000D+00 E= 6.566446D-01 + MO Center= -3.5D-01, 5.5D-01, 4.6D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.382437 7 Li s 124 6.326116 7 Li px + 126 -5.997839 7 Li pz 125 -5.831356 7 Li py + 65 -5.357240 5 Li s 94 -4.176952 6 Li s + 66 3.689165 5 Li px 68 -3.360607 5 Li pz + 95 3.172303 6 Li px 96 -2.677781 6 Li py + + Vector 95 Occ=0.000000D+00 E= 6.566454D-01 + MO Center= 7.1D-01, -4.6D-03, 5.4D-03, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -9.463438 6 Li s 65 9.397150 5 Li s + 96 -5.583523 6 Li py 67 -5.554563 5 Li py + 97 5.359695 6 Li pz 68 5.330633 5 Li pz + 95 4.151281 6 Li px 66 -4.103580 5 Li px + 87 -2.621339 5 Li dyz 116 2.627614 6 Li dyz + + Vector 96 Occ=0.000000D+00 E= 6.566464D-01 + MO Center= -3.6D-01, -5.5D-01, -4.7D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.417121 1 Li s 7 6.321392 1 Li px + 9 6.019778 1 Li pz 8 5.869528 1 Li py + 94 -5.228778 6 Li s 65 -4.163770 5 Li s + 95 3.612832 6 Li px 97 3.311258 6 Li pz + 66 3.146731 5 Li px 67 2.694930 5 Li py + + Vector 97 Occ=0.000000D+00 E= 9.491987D-01 + MO Center= -7.6D-03, -1.5D-02, -2.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.203822 6 Li pz 126 -1.203801 7 Li pz + 67 -1.067334 5 Li py 125 1.067341 7 Li py + 117 -0.818143 6 Li dzz 146 0.818112 7 Li dzz + 86 0.725368 5 Li dyy 144 -0.725393 7 Li dyy + 66 0.692271 5 Li px 95 -0.692241 6 Li px + + Vector 98 Occ=0.000000D+00 E= 9.491988D-01 + MO Center= 2.6D-03, 1.7D-02, -8.5D-04, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.175827 1 Li py 96 -1.175850 6 Li py + 7 -0.931480 1 Li px 124 0.931503 7 Li px + 66 0.842457 5 Li px 95 -0.842456 6 Li px + 27 0.799120 1 Li dyy 115 -0.799117 6 Li dyy + 24 -0.633043 1 Li dxx 141 0.633066 7 Li dxx + + Vector 99 Occ=0.000000D+00 E= 9.491988D-01 + MO Center= 5.0D-03, -2.4D-03, 2.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.242545 1 Li pz 68 -1.242523 5 Li pz + 7 -0.926293 1 Li px 124 0.926265 7 Li px + 29 0.844448 1 Li dzz 88 -0.844446 5 Li dzz + 66 -0.745214 5 Li px 95 0.745201 6 Li px + 24 -0.629524 1 Li dxx 141 0.629506 7 Li dxx + + Vector 100 Occ=0.000000D+00 E= 9.564185D-01 + MO Center= 1.0D-06, -4.7D-07, -1.4D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.635568 1 Li s 65 3.635567 5 Li s + 94 3.635571 6 Li s 123 3.635577 7 Li s + 24 -1.510736 1 Li dxx 27 -1.510725 1 Li dyy + 29 -1.510744 1 Li dzz 83 -1.510740 5 Li dxx + 86 -1.510742 5 Li dyy 88 -1.510731 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.826059D-01 + MO Center= 1.2D-01, -1.2D-01, -1.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 6.089644 7 Li s 52 5.367441 4 H s + 98 -3.142450 6 Li s 42 -2.769755 3 H s + 123 2.584870 7 Li s 53 -1.522542 4 H s + 10 -1.514364 1 Li s 69 -1.432891 5 Li s + 94 -1.333860 6 Li s 149 -1.334738 8 H s + + Vector 102 Occ=0.000000D+00 E= 9.826061D-01 + MO Center= -1.7D-01, 6.5D-02, -3.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.256221 6 Li s 42 4.632814 3 H s + 69 -4.125277 5 Li s 32 -3.635975 2 H s + 10 -2.300568 1 Li s 94 2.231107 6 Li s + 149 -2.027728 8 H s 65 -1.751025 5 Li s + 66 1.322881 5 Li px 43 -1.314158 3 H s + + Vector 103 Occ=0.000000D+00 E= 9.826062D-01 + MO Center= 4.7D-02, 5.5D-02, 2.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.558271 1 Li s 149 4.898990 8 H s + 69 -4.405540 5 Li s 32 -3.883034 2 H s + 6 2.359298 1 Li s 65 -1.870032 5 Li s + 68 -1.404602 5 Li pz 9 1.385901 1 Li pz + 150 -1.389678 8 H s 33 1.101476 2 H s + + Vector 104 Occ=0.000000D+00 E= 1.000159D+00 + MO Center= -1.6D-07, 1.4D-07, -9.5D-09, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.615667 1 Li dyy 86 0.615664 5 Li dyy + 115 0.615661 6 Li dyy 144 0.615668 7 Li dyy + 20 0.604507 1 Li dxz 79 -0.604509 5 Li dxz + 108 0.604509 6 Li dxz 137 -0.604508 7 Li dxz + 26 -0.464522 1 Li dxz 85 0.464533 5 Li dxz + + Vector 105 Occ=0.000000D+00 E= 1.000159D+00 + MO Center= 5.2D-08, 9.3D-09, 2.0D-07, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.609666 1 Li dxx 83 0.609664 5 Li dxx + 112 0.609669 6 Li dxx 141 0.609666 7 Li dxx + 22 0.598619 1 Li dyz 81 -0.598619 5 Li dyz + 110 -0.598618 6 Li dyz 139 0.598618 7 Li dyz + 28 -0.460001 1 Li dyz 87 0.460008 5 Li dyz + + Vector 106 Occ=0.000000D+00 E= 1.095034D+00 + MO Center= 5.8D-09, 7.8D-08, 1.8D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.558590 1 Li dxx 83 0.558589 5 Li dxx + 112 0.558593 6 Li dxx 141 0.558592 7 Li dxx + 7 0.505047 1 Li px 66 -0.505041 5 Li px + 95 -0.505050 6 Li px 124 0.505050 7 Li px + 29 -0.445010 1 Li dzz 88 -0.445012 5 Li dzz + + Vector 107 Occ=0.000000D+00 E= 1.095034D+00 + MO Center= -2.3D-08, -4.1D-08, 4.9D-08, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.579432 1 Li dyy 86 0.579428 5 Li dyy + 115 0.579427 6 Li dyy 144 0.579430 7 Li dyy + 8 0.523895 1 Li py 67 -0.523883 5 Li py + 96 0.523883 6 Li py 125 -0.523891 7 Li py + 20 -0.443956 1 Li dxz 79 0.443956 5 Li dxz + + Vector 108 Occ=0.000000D+00 E= 1.111956D+00 + MO Center= -1.4D-02, 1.1D-02, 4.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.668907 4 H s 43 -1.226820 3 H s + 52 -1.087125 4 H s 123 -0.850888 7 Li s + 42 0.799144 3 H s 127 0.775487 7 Li s + 143 0.699111 7 Li dxz 79 -0.676527 5 Li dxz + 114 0.675207 6 Li dxz 20 -0.637025 1 Li dxz + + Vector 109 Occ=0.000000D+00 E= 1.111956D+00 + MO Center= 2.3D-03, -2.5D-02, 7.2D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.346661 3 H s 150 -1.288667 8 H s + 42 -0.877219 3 H s 149 0.839433 8 H s + 25 0.828726 1 Li dxy 113 0.831865 6 Li dxy + 84 0.798244 5 Li dxy 142 0.795105 7 Li dxy + 136 -0.777815 7 Li dxy 78 -0.772633 5 Li dxy + + Vector 110 Occ=0.000000D+00 E= 1.111956D+00 + MO Center= 1.2D-02, 1.4D-02, -4.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.674761 2 H s 150 -1.233528 8 H s + 32 -1.090941 2 H s 65 -0.853880 5 Li s + 149 0.803526 8 H s 69 0.778190 5 Li s + 87 0.676671 5 Li dyz 110 -0.657339 6 Li dyz + 28 0.652819 1 Li dyz 6 0.628918 1 Li s + + Vector 111 Occ=0.000000D+00 E= 1.244796D+00 + MO Center= 2.3D-02, -2.8D-02, -5.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.558351 7 Li s 52 -2.165195 4 H s + 98 -1.593739 6 Li s 42 1.348818 3 H s + 145 0.875776 7 Li dyz 143 -0.831479 7 Li dxz + 53 0.818924 4 H s 123 0.814218 7 Li s + 142 -0.735938 7 Li dxy 69 -0.691476 5 Li s + + Vector 112 Occ=0.000000D+00 E= 1.244796D+00 + MO Center= -4.3D-02, 8.4D-03, -3.5D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.140479 6 Li s 69 -1.909578 5 Li s + 42 -1.811527 3 H s 32 1.616092 2 H s + 10 -0.947089 1 Li s 113 -0.832762 6 Li dxy + 149 0.801556 8 H s 84 -0.775555 5 Li dxy + 127 0.716170 7 Li s 43 0.685161 3 H s + + Vector 113 Occ=0.000000D+00 E= 1.244796D+00 + MO Center= 2.0D-02, 2.0D-02, 5.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.501401 1 Li s 149 -2.116958 8 H s + 69 -1.761786 5 Li s 32 1.491046 2 H s + 26 0.849940 1 Li dxz 28 0.840844 1 Li dyz + 150 0.800671 8 H s 6 0.796099 1 Li s + 25 0.697993 1 Li dxy 8 0.671374 1 Li py + + Vector 114 Occ=0.000000D+00 E= 1.335872D+00 + MO Center= -3.6D-07, -6.5D-07, -3.3D-07, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.366258 2 H s 43 3.366257 3 H s + 53 3.366257 4 H s 150 3.366258 8 H s + 32 -2.815241 2 H s 42 -2.815240 3 H s + 52 -2.815237 4 H s 149 -2.815243 8 H s + 6 2.675062 1 Li s 65 2.675033 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.354824D+00 + MO Center= 1.0D-01, 1.1D-01, 1.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.656489 6 Li pz 126 -1.656485 7 Li pz + 67 -1.350612 5 Li py 125 1.350614 7 Li py + 66 1.271168 5 Li px 95 -1.271163 6 Li px + 113 -1.067889 6 Li dxy 142 1.067892 7 Li dxy + 85 0.870709 5 Li dxz 143 -0.870707 7 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.354824D+00 + MO Center= -5.7D-02, -1.4D-01, 2.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.635513 1 Li py 96 -1.635512 6 Li py + 7 -1.348693 1 Li px 124 1.348693 7 Li px + 26 -1.054374 1 Li dxz 114 1.054369 6 Li dxz + 66 0.972837 5 Li px 95 -0.972838 6 Li px + 28 0.869464 1 Li dyz 145 -0.869463 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.354824D+00 + MO Center= -4.3D-02, 3.5D-02, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.768498 1 Li pz 68 -1.768484 5 Li pz + 7 -1.141758 1 Li px 25 -1.140097 1 Li dxy + 84 1.140109 5 Li dxy 124 1.141771 7 Li px + 67 -0.959890 5 Li py 125 0.959875 7 Li py + 19 0.890999 1 Li dxy 78 -0.891005 5 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.386190D+00 + MO Center= 9.7D-06, -6.7D-06, 2.0D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.553024 2 H py 48 0.552990 3 H py + 58 -0.553063 4 H py 155 0.553037 8 H py + 21 0.540590 1 Li dyy 80 0.540289 5 Li dyy + 109 0.540313 6 Li dyy 138 0.540531 7 Li dyy + 39 -0.393801 2 H pz 49 0.393782 3 H pz + + Vector 119 Occ=0.000000D+00 E= 1.386190D+00 + MO Center= -7.7D-06, 6.0D-06, -1.7D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.546621 2 H px 47 -0.546682 3 H px + 57 0.546615 4 H px 154 0.546618 8 H px + 18 0.534215 1 Li dxx 77 0.533974 5 Li dxx + 106 0.534343 6 Li dxx 135 0.534198 7 Li dxx + 39 -0.411208 2 H pz 49 0.411280 3 H pz + + Vector 120 Occ=0.000000D+00 E= 1.386553D+00 + MO Center= -3.1D-01, 3.1D-01, 2.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.536421 7 Li s 65 -3.883854 5 Li s + 127 3.896481 7 Li s 6 -3.725050 1 Li s + 94 -2.927564 6 Li s 141 -2.145248 7 Li dxx + 144 -2.152450 7 Li dyy 146 -2.109048 7 Li dzz + 52 -1.635768 4 H s 69 -1.436293 5 Li s + + Vector 121 Occ=0.000000D+00 E= 1.386553D+00 + MO Center= 3.0D-01, 1.3D-01, -2.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.811321 5 Li s 94 -5.169151 6 Li s + 6 -5.040485 1 Li s 69 3.628334 5 Li s + 83 -2.074847 5 Li dxx 88 -2.068956 5 Li dzz + 98 -1.911569 6 Li s 10 -1.864072 1 Li s + 86 -1.822037 5 Li dyy 32 -1.523186 2 H s + + Vector 122 Occ=0.000000D+00 E= 1.386553D+00 + MO Center= 1.2D-02, -4.5D-01, 1.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -8.724671 6 Li s 6 8.492855 1 Li s + 98 -3.226510 6 Li s 10 3.140735 1 Li s + 115 2.021964 6 Li dyy 27 -1.988968 1 Li dyy + 117 1.658332 6 Li dzz 112 1.624809 6 Li dxx + 29 -1.604344 1 Li dzz 24 -1.570832 1 Li dxx + + Vector 123 Occ=0.000000D+00 E= 1.486435D+00 + MO Center= 1.5D-01, 1.6D-01, 2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.084775 6 Li pz 126 -1.084773 7 Li pz + 113 -0.962067 6 Li dxy 142 0.962069 7 Li dxy + 67 -0.841988 5 Li py 125 0.841991 7 Li py + 66 0.816277 5 Li px 95 -0.816265 6 Li px + 85 0.746754 5 Li dxz 143 -0.746753 7 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.486435D+00 + MO Center= -2.4D-01, -4.9D-02, 2.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078740 1 Li px 124 -1.078742 7 Li px + 28 -0.956719 1 Li dyz 145 0.956719 7 Li dyz + 8 -0.811686 1 Li py 96 0.811696 6 Li py + 26 0.719876 1 Li dxz 114 -0.719875 6 Li dxz + 67 0.678501 5 Li py 125 -0.678492 7 Li py + + Vector 125 Occ=0.000000D+00 E= 1.486435D+00 + MO Center= 9.5D-02, -1.1D-01, -3.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.126887 1 Li pz 68 -1.126873 5 Li pz + 25 -0.999415 1 Li dxy 84 0.999417 5 Li dxy + 8 -0.781599 1 Li py 96 0.781606 6 Li py + 66 -0.711521 5 Li px 95 0.711511 6 Li px + 23 -0.700941 1 Li dzz 82 0.700955 5 Li dzz + + Vector 126 Occ=0.000000D+00 E= 1.530187D+00 + MO Center= -5.4D-06, 8.3D-07, 6.1D-06, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.721152 1 Li s 65 13.721059 5 Li s + 94 13.721167 6 Li s 123 13.721290 7 Li s + 24 -4.640133 1 Li dxx 27 -4.640143 1 Li dyy + 29 -4.640136 1 Li dzz 83 -4.640098 5 Li dxx + 86 -4.640101 5 Li dyy 88 -4.640110 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.539897D+00 + MO Center= 2.6D-01, -2.0D-01, -3.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 8.710598 7 Li s 94 -4.116655 6 Li s + 146 -3.220899 7 Li dzz 141 -3.163320 7 Li dxx + 6 -3.117659 1 Li s 144 -3.068739 7 Li dyy + 117 1.912126 6 Li dzz 53 -1.814391 4 H s + 24 1.569945 1 Li dxx 65 -1.476688 5 Li s + + Vector 128 Occ=0.000000D+00 E= 1.539897D+00 + MO Center= -7.9D-02, 3.7D-01, -5.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.609586 6 Li s 6 -6.445182 1 Li s + 115 -2.977984 6 Li dyy 112 -2.727445 6 Li dxx + 27 2.646254 1 Li dyy 117 -2.552688 6 Li dzz + 24 2.261484 1 Li dxx 65 -2.098285 5 Li s + 29 2.086725 1 Li dzz 43 -1.585067 3 H s + + Vector 129 Occ=0.000000D+00 E= 1.539897D+00 + MO Center= -1.8D-01, -1.7D-01, 3.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.482900 5 Li s 6 -5.223053 1 Li s + 88 -3.206684 5 Li dzz 83 -3.016332 5 Li dxx + 86 -2.982819 5 Li dyy 29 2.277972 1 Li dzz + 94 -1.920474 6 Li s 33 -1.766978 2 H s + 24 1.711874 1 Li dxx 27 1.678359 1 Li dyy + + Vector 130 Occ=0.000000D+00 E= 1.662991D+00 + MO Center= -4.4D-01, 6.0D-01, 6.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 15.287272 7 Li s 141 -7.872212 7 Li dxx + 144 -7.877319 7 Li dyy 146 -7.877916 7 Li dzz + 94 -6.480913 6 Li s 65 -6.085925 5 Li s + 119 -3.868915 7 Li s 138 -3.605428 7 Li dyy + 140 -3.615462 7 Li dzz 124 -3.514501 7 Li px + + Vector 131 Occ=0.000000D+00 E= 1.662991D+00 + MO Center= 8.7D-01, -1.0D-03, 9.5D-04, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.641819 5 Li s 94 -12.653479 6 Li s + 83 -6.525690 5 Li dxx 86 -6.506973 5 Li dyy + 88 -6.506096 5 Li dzz 112 6.532292 6 Li dxx + 115 6.513620 6 Li dyy 117 6.512747 6 Li dzz + 61 -3.199401 5 Li s 90 3.203197 6 Li s + + Vector 132 Occ=0.000000D+00 E= 1.662992D+00 + MO Center= -4.3D-01, -6.0D-01, -6.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.246670 1 Li s 24 -7.852286 1 Li dxx + 27 -7.857778 1 Li dyy 29 -7.858418 1 Li dzz + 65 -6.580580 5 Li s 94 -6.159644 6 Li s + 2 -3.860290 1 Li s 21 -3.599602 1 Li dyy + 23 -3.610290 1 Li dzz 7 -3.514064 1 Li px + + Vector 133 Occ=0.000000D+00 E= 1.663500D+00 + MO Center= -1.3D-04, -3.2D-04, -1.4D-04, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.524184 1 Li s 65 9.510769 5 Li s + 94 9.516194 6 Li s 123 9.510429 7 Li s + 24 -3.312533 1 Li dxx 27 -3.312524 1 Li dyy + 29 -3.312532 1 Li dzz 83 -3.305619 5 Li dxx + 86 -3.305629 5 Li dyy 88 -3.305606 5 Li dzz + + Vector 134 Occ=0.000000D+00 E= 2.916592D+00 + MO Center= -1.3D-07, 4.3D-07, -2.3D-06, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.492266 2 H s 43 2.492269 3 H s + 53 2.492268 4 H s 150 2.492266 8 H s + 10 -1.856637 1 Li s 69 -1.856632 5 Li s + 98 -1.856634 6 Li s 127 -1.856629 7 Li s + 6 1.624679 1 Li s 65 1.624679 5 Li s + + Vector 135 Occ=0.000000D+00 E= 2.956769D+00 + MO Center= -2.9D-01, 3.3D-01, -7.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.429047 3 H s 42 -2.103999 3 H s + 51 -1.639234 4 H s 52 1.419877 4 H s + 40 -1.388846 3 H s 43 1.379054 3 H s + 50 0.937258 4 H s 53 -0.930652 4 H s + 94 -0.653214 6 Li s 98 -0.546592 6 Li s + + Vector 136 Occ=0.000000D+00 E= 2.956769D+00 + MO Center= 2.5D-01, -3.7D-01, -5.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.993307 4 H s 52 -1.726569 4 H s + 31 -1.545407 2 H s 32 1.338605 2 H s + 148 -1.336357 8 H s 149 1.157530 8 H s + 50 -1.139705 4 H s 53 1.131669 4 H s + 41 0.888449 3 H s 30 0.883611 2 H s + + Vector 137 Occ=0.000000D+00 E= 2.956769D+00 + MO Center= 4.0D-02, 3.4D-02, 8.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.152649 8 H s 31 2.060999 2 H s + 149 1.864588 8 H s 32 -1.785202 2 H s + 147 1.230811 8 H s 150 -1.222133 8 H s + 30 -1.178408 2 H s 33 1.170101 2 H s + 6 0.578884 1 Li s 65 -0.554238 5 Li s + + Vector 138 Occ=0.000000D+00 E= 4.110130D+00 + MO Center= -2.0D-01, -1.9D-01, -4.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.619813 3 H pz 56 -0.619813 4 H pz + 97 0.552754 6 Li pz 126 -0.552755 7 Li pz + 49 -0.486814 3 H pz 59 0.486814 4 H pz + 34 0.450888 2 H px 44 -0.450888 3 H px + 35 -0.440486 2 H py 55 0.440487 4 H py + + Vector 139 Occ=0.000000D+00 E= 4.110130D+00 + MO Center= -7.7D-04, 3.6D-01, 3.4D-04, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.606121 3 H py 152 -0.606121 8 H py + 8 -0.540542 1 Li py 96 0.540544 6 Li py + 48 -0.476059 3 H py 155 0.476059 8 H py + 34 -0.419396 2 H px 44 0.419396 3 H px + 54 -0.418602 4 H px 151 0.418601 8 H px + + Vector 140 Occ=0.000000D+00 E= 4.110130D+00 + MO Center= 2.0D-01, -1.7D-01, 4.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.621191 2 H pz 153 -0.621190 8 H pz + 9 -0.553983 1 Li pz 68 0.553982 5 Li pz + 39 -0.487896 2 H pz 156 0.487895 8 H pz + 54 -0.462347 4 H px 151 0.462346 8 H px + 35 0.416358 2 H py 55 -0.416358 4 H py + + Vector 141 Occ=0.000000D+00 E= 4.156516D+00 + MO Center= -2.6D-01, 3.0D-01, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.781234 7 Li s 127 -1.574442 7 Li s + 52 -1.168569 4 H s 146 -0.861730 7 Li dzz + 144 -0.841603 7 Li dyy 141 -0.814881 7 Li dxx + 94 -0.767310 6 Li s 98 0.678229 6 Li s + 119 -0.671187 7 Li s 65 -0.610841 5 Li s + + Vector 142 Occ=0.000000D+00 E= 4.156516D+00 + MO Center= 4.4D-01, -7.0D-02, 5.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.538748 6 Li s 98 -1.360111 6 Li s + 65 -1.344946 5 Li s 69 1.188810 5 Li s + 42 -1.009488 3 H s 32 0.882345 2 H s + 112 -0.832155 6 Li dxx 83 0.774064 5 Li dxx + 115 -0.700636 6 Li dyy 117 -0.642610 6 Li dzz + + Vector 143 Occ=0.000000D+00 E= 4.156516D+00 + MO Center= -1.8D-01, -2.3D-01, -4.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.719421 1 Li s 10 -1.519814 1 Li s + 149 -1.128019 8 H s 65 -1.020227 5 Li s + 69 0.901787 5 Li s 29 -0.867784 1 Li dzz + 27 -0.802940 1 Li dyy 24 -0.760107 1 Li dxx + 32 0.669315 2 H s 88 0.658202 5 Li dzz + + Vector 144 Occ=0.000000D+00 E= 4.192779D+00 + MO Center= -5.7D-08, 1.0D-07, -2.5D-08, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.531597 2 H px 44 0.531598 3 H px + 54 -0.531597 4 H px 151 -0.531598 8 H px + 37 -0.487343 2 H px 47 -0.487343 3 H px + 57 0.487343 4 H px 154 0.487343 8 H px + 7 0.388323 1 Li px 66 -0.388322 5 Li px + + Vector 145 Occ=0.000000D+00 E= 4.192779D+00 + MO Center= 1.4D-07, -1.4D-07, 1.9D-07, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.515619 2 H py 45 -0.515618 3 H py + 55 0.515619 4 H py 152 -0.515619 8 H py + 38 -0.472695 2 H py 48 0.472694 3 H py + 58 -0.472695 4 H py 155 0.472695 8 H py + 36 0.405135 2 H pz 46 -0.405135 3 H pz + + Vector 146 Occ=0.000000D+00 E= 4.371554D+00 + MO Center= 6.1D-02, -5.8D-02, -9.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.736893 4 H s 42 1.626714 3 H s + 123 -1.117072 7 Li s 94 1.046211 6 Li s + 53 0.786507 4 H s 43 -0.736616 3 H s + 59 -0.647932 4 H pz 49 0.616834 3 H pz + 56 0.611846 4 H pz 46 -0.581717 3 H pz + + Vector 147 Occ=0.000000D+00 E= 4.371554D+00 + MO Center= 2.7D-01, 3.9D-01, 6.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.594504 8 H s 42 -1.231200 3 H s + 52 -1.061287 4 H s 6 1.025495 1 Li s + 94 -0.791839 6 Li s 150 -0.722030 8 H s + 32 0.697983 2 H s 123 -0.682560 7 Li s + 155 -0.582524 8 H py 154 -0.574558 8 H px + + Vector 148 Occ=0.000000D+00 E= 4.371554D+00 + MO Center= -3.3D-01, -3.3D-01, 8.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.940708 2 H s 149 -1.304964 8 H s + 65 1.248155 5 Li s 33 -0.878799 2 H s + 6 -0.839280 1 Li s 39 -0.699929 2 H pz + 36 0.662780 2 H pz 37 0.652953 2 H px + 38 0.654349 2 H py 34 -0.622004 2 H px + + Vector 149 Occ=0.000000D+00 E= 4.477855D+00 + MO Center= 8.1D-08, 4.5D-08, 4.3D-07, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.302919 1 Li s 33 1.297841 2 H s + 43 1.297841 3 H s 53 1.297841 4 H s + 65 1.302920 5 Li s 94 1.302921 6 Li s + 123 1.302921 7 Li s 150 1.297841 8 H s + 32 -1.272067 2 H s 42 -1.272066 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.559946D+00 + MO Center= -1.2D-07, -3.0D-07, -5.2D-07, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.958227 2 H s 43 0.958227 3 H s + 53 0.958227 4 H s 150 0.958227 8 H s + 1 0.697897 1 Li s 60 0.697897 5 Li s + 89 0.697896 6 Li s 118 0.697896 7 Li s + 2 -0.672121 1 Li s 61 -0.672121 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.621929D+00 + MO Center= -5.2D-01, 3.5D-01, 6.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.159933 7 Li s 94 -1.646002 6 Li s + 127 -1.608274 7 Li s 119 1.513082 7 Li s + 118 -1.413195 7 Li s 6 -1.235606 1 Li s + 125 -0.891035 7 Li py 98 0.837749 6 Li s + 124 0.826304 7 Li px 126 -0.798554 7 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.621929D+00 + MO Center= 7.7D-01, 3.2D-01, -2.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.018514 5 Li s 94 -2.110529 6 Li s + 69 -1.536294 5 Li s 61 1.445366 5 Li s + 60 -1.349949 5 Li s 98 1.074174 6 Li s + 90 -1.010593 6 Li s 89 0.943878 6 Li s + 68 0.865515 5 Li pz 123 -0.854440 7 Li s + + Vector 153 Occ=0.000000D+00 E= 4.621929D+00 + MO Center= -2.5D-01, -6.7D-01, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.032232 1 Li s 94 -1.886892 6 Li s + 10 -1.543280 1 Li s 2 1.451935 1 Li s + 1 -1.356084 1 Li s 65 -1.239003 5 Li s + 98 0.960343 6 Li s 90 -0.903507 6 Li s + 7 0.879420 1 Li px 89 0.843861 6 Li s center of mass -------------- - x = -0.00000003 y = -0.00000002 z = 0.00000002 + x = -0.00000000 y = -0.00000001 z = 0.00000001 moments of inertia (a.u.) ------------------ - 175.893903915786 0.000003745010 -0.000002383101 - 0.000003745010 175.893901993496 -0.000003341416 - -0.000002383101 -0.000003341416 175.893901282642 + 176.520169484082 0.000002773416 0.000001334852 + 0.000002773416 176.520164488493 -0.000000470604 + 0.000001334852 -0.000000470604 176.520166957668 Multipole analysis of the density --------------------------------- @@ -3496,18 +6417,80 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 -0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 - 2 2 0 0 -12.903642 -28.835432 -28.835432 44.767222 - 2 1 1 0 -0.000002 -0.000000 -0.000000 -0.000001 - 2 1 0 1 -0.000001 -0.000002 -0.000002 0.000003 - 2 0 2 0 -12.903642 -28.835432 -28.835432 44.767223 - 2 0 1 1 -0.000001 -0.000002 -0.000002 0.000003 - 2 0 0 2 -12.903642 -28.835433 -28.835433 44.767224 + 2 2 0 0 -12.934710 -28.937556 -28.937556 44.940403 + 2 1 1 0 0.000000 0.000001 0.000001 -0.000002 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000001 + 2 0 2 0 -12.934710 -28.937558 -28.937558 44.940406 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -12.934710 -28.937557 -28.937557 44.940405 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + 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 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -3523,28 +6506,359 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.637636 -1.637636 -1.637636 -0.002226 -0.002226 -0.002226 - 2 h -1.773768 -1.773768 1.773768 -0.000495 -0.000495 0.000495 - 3 h -1.773768 1.773768 -1.773768 -0.000495 0.000495 -0.000495 - 4 h 1.773768 -1.773768 -1.773768 0.000495 -0.000495 -0.000495 - 5 li 1.637636 1.637636 -1.637636 0.002226 0.002226 -0.002226 - 6 li 1.637636 -1.637636 1.637636 0.002226 -0.002226 0.002226 - 7 li -1.637636 1.637636 1.637636 -0.002226 0.002226 0.002226 - 8 h 1.773769 1.773768 1.773768 0.000495 0.000495 0.000495 + 1 li -1.640283 -1.640283 -1.640283 -0.002382 -0.002382 -0.002382 + 2 h -1.778627 -1.778627 1.778627 -0.000717 -0.000717 0.000717 + 3 h -1.778627 1.778627 -1.778627 -0.000717 0.000717 -0.000717 + 4 h 1.778627 -1.778627 -1.778627 0.000717 -0.000717 -0.000717 + 5 li 1.640283 1.640283 -1.640283 0.002382 0.002382 -0.002382 + 6 li 1.640283 -1.640283 1.640283 0.002382 -0.002382 0.002382 + 7 li -1.640283 1.640283 1.640283 -0.002382 0.002382 0.002382 + 8 h 1.778627 1.778627 1.778627 0.000717 0.000717 0.000717 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.55 | + | CPU | 0.00 | 0.58 | ---------------------------------------- - | WALL | 0.01 | 7.55 | + | WALL | 0.00 | 0.58 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -32.60069177 -2.2D-04 0.00223 0.00161 0.00728 0.00870 73.6 - +@ 1 -32.60060921 -1.1D-04 0.00108 0.00021 0.00338 0.00384 10.9 + 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 1.81217 0.00078 + 2 Stretch 1 3 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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 ----------------- @@ -3577,9 +6891,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3605,7 +6919,7 @@ 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. @@ -3617,901 +6931,1611 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 9.21064E-06 - Largest S eigenvalue : 9.21064E-06 + Smallest S eigenvalue : 9.12742E-06 + Largest S eigenvalue : 9.12743E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: - 9.21D-06 9.21D-06 9.21D-06 + 9.13D-06 9.13D-06 9.13D-06 Loading old vectors from job with title : - Time after variat. SCF: 72.5 - Time prior to 1st pass: 72.5 + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000116252562 + Grid integrated density: 16.000118030946 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.6009327175 -5.83D+01 4.70D-04 5.85D-04 75.9 - Grid integrated density: 16.000115165217 + d= 0,ls=0.0,diis 1 -32.6009125023 -5.84D+01 6.12D-04 9.23D-04 11.8 + Grid integrated density: 16.000116604274 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.6010230103 -9.03D-05 1.02D-04 1.54D-05 79.1 - Grid integrated density: 16.000114715917 + d= 0,ls=0.0,diis 2 -32.6010571150 -1.45D-04 1.26D-04 2.57D-05 12.1 + Grid integrated density: 16.000116002971 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -32.6010262358 -3.23D-06 1.51D-05 1.44D-06 82.4 - Grid integrated density: 16.000114734944 + d= 0,ls=0.0,diis 3 -32.6010625098 -5.39D-06 1.98D-05 2.39D-06 12.4 + Grid integrated density: 16.000116022585 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -32.6010265739 -3.38D-07 4.29D-06 2.23D-08 85.7 + d= 0,ls=0.0,diis 4 -32.6010630713 -5.61D-07 5.59D-06 3.67D-08 12.7 - Total DFT energy = -32.601026573885 - One electron energy = -93.770652913975 - Coulomb energy = 44.594337378672 - Exchange-Corr. energy = -9.168594706129 - Nuclear repulsion energy = 25.743883667547 + Total DFT energy = -32.601063071269 + One electron energy = -93.831698274679 + Coulomb energy = 44.624962630964 + Exchange-Corr. energy = -9.170032895126 + Nuclear repulsion energy = 25.775705467572 - Numeric. integr. density = 16.000114734944 + Numeric. integr. density = 16.000116022585 - Total iterative time = 13.1s + Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.103464D+00 - MO Center= 1.6D-06, 9.8D-06, 1.9D-05, r^2= 2.3D+00 + Vector 1 Occ=2.000000D+00 E=-2.103427D+00 + MO Center= -8.8D-06, -1.5D-05, -1.8D-05, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307382 1 Li s 60 0.307386 5 Li s - 89 0.307389 6 Li s 118 0.307392 7 Li s - 2 0.207832 1 Li s 61 0.207835 5 Li s - 90 0.207837 6 Li s 119 0.207839 7 Li s + 1 0.307385 1 Li s 60 0.307376 5 Li s + 89 0.307375 6 Li s 118 0.307373 7 Li s + 2 0.207798 1 Li s 61 0.207793 5 Li s + 90 0.207792 6 Li s 119 0.207790 7 Li s + 6 0.043469 1 Li s 65 0.043469 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.101421D+00 - MO Center= -3.1D-01, 3.4D-01, 7.8D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-2.101354D+00 + MO Center= -5.0D-01, -5.6D-01, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.505133 7 Li s 119 0.334591 7 Li s - 89 -0.331624 6 Li s 90 -0.219662 6 Li s + 1 0.532599 1 Li s 2 0.352748 1 Li s + 60 -0.217117 5 Li s 89 -0.176187 6 Li s + 61 -0.143800 5 Li s 118 -0.139311 7 Li s + 90 -0.116691 6 Li s 119 -0.092268 7 Li s + 10 0.065996 1 Li s 29 -0.041473 1 Li dzz - Vector 3 Occ=2.000000D+00 E=-2.101421D+00 - MO Center= 6.7D-01, 6.1D-02, -3.0D-02, r^2= 1.9D+00 + Vector 3 Occ=2.000000D+00 E=-2.101354D+00 + MO Center= 8.1D-01, 1.4D-01, -1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.424740 5 Li s 89 -0.400344 6 Li s - 61 0.281340 5 Li s 90 -0.265181 6 Li s - 118 -0.154107 7 Li s + 60 0.460886 5 Li s 89 -0.398878 6 Li s + 61 0.305252 5 Li s 90 -0.264183 6 Li s + 118 -0.093489 7 Li s 119 -0.061919 7 Li s + 69 0.057109 5 Li s 98 -0.049424 6 Li s + 83 -0.036724 5 Li dxx 86 -0.035515 5 Li dyy - Vector 4 Occ=2.000000D+00 E=-2.101421D+00 - MO Center= -3.7D-01, -4.1D-01, -7.5D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-2.101354D+00 + MO Center= -3.1D-01, 4.2D-01, 7.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.514845 1 Li s 2 0.341024 1 Li s - 60 -0.305728 5 Li s 61 -0.202509 5 Li s + 118 0.507733 7 Li s 119 0.336280 7 Li s + 89 -0.309506 6 Li s 90 -0.204990 6 Li s + 60 -0.162428 5 Li s 61 -0.107579 5 Li s + 127 0.062914 7 Li s 146 -0.039942 7 Li dzz + 144 -0.039360 7 Li dyy 141 -0.038859 7 Li dxx - Vector 5 Occ=2.000000D+00 E=-3.639323D-01 - MO Center= -7.2D-07, -8.2D-07, -4.8D-07, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-3.642338D-01 + MO Center= -1.3D-07, -1.5D-07, 4.6D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.231561 1 Li s 65 0.231562 5 Li s - 94 0.231561 6 Li s 123 0.231561 7 Li s - 32 0.168391 2 H s 42 0.168390 3 H s - 52 0.168390 4 H s 149 0.168390 8 H s + 6 0.232737 1 Li s 65 0.232737 5 Li s + 94 0.232737 6 Li s 123 0.232737 7 Li s + 32 0.169104 2 H s 42 0.169104 3 H s + 52 0.169104 4 H s 149 0.169104 8 H s + 31 0.146337 2 H s 41 0.146337 3 H s - Vector 6 Occ=2.000000D+00 E=-2.870619D-01 - MO Center= -1.0D-01, 6.5D-01, -2.1D-01, r^2= 3.3D+00 + Vector 6 Occ=2.000000D+00 E=-2.873692D-01 + MO Center= -3.6D-02, -2.5D-02, 7.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.298011 3 H s 149 -0.241204 8 H s - 41 0.234604 3 H s 148 -0.189884 8 H s - 98 0.160506 6 Li s + 32 0.288844 2 H s 149 -0.278298 8 H s + 31 0.227253 2 H s 148 -0.218956 8 H s + 69 0.159839 5 Li s 10 -0.154008 1 Li s + 30 0.138202 2 H s 147 -0.133156 8 H s + 65 -0.104022 5 Li s 6 0.100225 1 Li s - Vector 7 Occ=2.000000D+00 E=-2.870619D-01 - MO Center= -6.5D-01, -3.0D-01, 4.9D-01, r^2= 3.0D+00 + Vector 7 Occ=2.000000D+00 E=-2.873692D-01 + MO Center= 4.6D-01, -6.0D-01, -2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.334298 2 H s 31 0.263170 2 H s - 42 -0.186832 3 H s 69 0.180039 5 Li s - 30 0.159997 2 H s + 52 0.323124 4 H s 51 0.254223 4 H s + 32 -0.193017 2 H s 127 0.178819 7 Li s + 50 0.154603 4 H s 149 -0.153656 8 H s + 31 -0.151859 2 H s 148 -0.120891 8 H s + 123 -0.116369 7 Li s 69 -0.106810 5 Li s - Vector 8 Occ=2.000000D+00 E=-2.870619D-01 - MO Center= 7.5D-01, -3.6D-01, -2.8D-01, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-2.873692D-01 + MO Center= -4.2D-01, 6.2D-01, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.330992 4 H s 51 0.260568 4 H s - 149 -0.217213 8 H s 127 0.178261 7 Li s - 148 -0.170998 8 H s 50 0.158415 4 H s + 42 0.347593 3 H s 41 0.273475 3 H s + 98 0.192339 6 Li s 40 0.166311 3 H s + 149 -0.152683 8 H s 52 -0.134202 4 H s + 94 -0.125184 6 Li s 148 -0.120126 8 H s + 51 -0.105585 4 H s 10 -0.084490 1 Li s - Vector 9 Occ=0.000000D+00 E=-3.706347D-02 - MO Center= -3.7D-06, -3.7D-06, 2.1D-06, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.971593D-02 + MO Center= -3.2D-06, -2.9D-06, -2.7D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.350842 1 Li s 69 0.350846 5 Li s - 98 0.350775 6 Li s 127 0.350817 7 Li s - 33 -0.209775 2 H s 43 -0.209777 3 H s - 53 -0.209776 4 H s 150 -0.209776 8 H s + 10 0.469402 1 Li s 69 0.469418 5 Li s + 98 0.469456 6 Li s 127 0.469422 7 Li s + 33 -0.352056 2 H s 43 -0.352055 3 H s + 53 -0.352056 4 H s 150 -0.352057 8 H s + 14 0.088554 1 Li s 73 0.088553 5 Li s - Vector 10 Occ=0.000000D+00 E=-2.549973D-02 - MO Center= -7.7D-01, 5.9D-01, 1.4D+00, r^2= 1.9D+01 + Vector 10 Occ=0.000000D+00 E=-2.841227D-02 + MO Center= -1.2D+00, -1.0D+00, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.340142 4 H s 129 0.297292 7 Li py - 128 -0.278483 7 Li px 130 0.251575 7 Li pz - 100 0.213736 6 Li py 43 -0.210524 3 H s - 99 -0.194922 6 Li px + 150 0.418321 8 H s 12 -0.368796 1 Li py + 13 -0.363122 1 Li pz 11 -0.359743 1 Li px + 10 -0.348546 1 Li s 129 -0.189725 7 Li py + 130 -0.184052 7 Li pz 71 -0.181829 5 Li py + 70 -0.172779 5 Li px 101 -0.162899 6 Li pz - Vector 11 Occ=0.000000D+00 E=-2.549972D-02 - MO Center= -2.0D-01, -1.5D+00, -1.3D-01, r^2= 1.9D+01 + Vector 11 Occ=0.000000D+00 E=-2.841223D-02 + MO Center= 1.0D-02, 1.7D+00, -1.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.301388 8 H s 13 0.279998 1 Li pz - 43 0.270647 3 H s 101 0.260186 6 Li pz - 11 0.251145 1 Li px 99 0.231328 6 Li px - 12 0.201952 1 Li py 100 -0.166821 6 Li py + 33 0.342925 2 H s 53 -0.340786 4 H s + 70 0.332880 5 Li px 128 0.331431 7 Li px + 72 -0.329289 5 Li pz 130 -0.327836 7 Li pz + 69 -0.285641 5 Li s 127 0.283820 7 Li s + 71 0.232704 5 Li py 129 -0.230011 7 Li py - Vector 12 Occ=0.000000D+00 E=-2.549970D-02 - MO Center= 9.7D-01, 9.1D-01, -1.3D+00, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-2.841223D-02 + MO Center= 1.1D+00, -6.2D-01, 1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.354820 2 H s 71 0.295730 5 Li py - 70 0.291158 5 Li px 72 -0.276122 5 Li pz - 12 0.173125 1 Li py 11 0.168554 1 Li px - 150 -0.164636 8 H s + 43 0.400416 3 H s 100 -0.381764 6 Li py + 98 -0.333553 6 Li s 99 0.330818 6 Li px + 101 0.332321 6 Li pz 71 -0.241951 5 Li py + 129 -0.238433 7 Li py 33 -0.193837 2 H s + 72 0.192515 5 Li pz 53 -0.188629 4 H s - Vector 13 Occ=0.000000D+00 E=-1.679197D-03 - MO Center= 1.1D-05, 3.3D-06, -3.7D-06, r^2= 3.4D+01 + Vector 13 Occ=0.000000D+00 E=-3.963576D-03 + MO Center= 4.6D-06, 1.0D-05, 1.6D-05, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.478588 1 Li pz 76 0.478642 5 Li pz - 105 -0.478623 6 Li pz 134 -0.478610 7 Li pz - 16 -0.409502 1 Li py 75 0.409533 5 Li py - 104 -0.409521 6 Li py 133 0.409485 7 Li py - 13 0.316783 1 Li pz 72 0.316769 5 Li pz + 16 0.457830 1 Li py 75 -0.457853 5 Li py + 104 0.457895 6 Li py 133 -0.457874 7 Li py + 17 -0.361688 1 Li pz 76 -0.361727 5 Li pz + 105 0.361710 6 Li pz 134 0.361708 7 Li pz + 12 0.356103 1 Li py 71 -0.356086 5 Li py - Vector 14 Occ=0.000000D+00 E=-1.679196D-03 - MO Center= 5.9D-06, 1.5D-05, -6.9D-06, r^2= 3.4D+01 + Vector 14 Occ=0.000000D+00 E=-3.963575D-03 + MO Center= -6.0D-06, 1.4D-05, 6.3D-06, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.512757 1 Li px 74 -0.512789 5 Li px - 103 -0.512731 6 Li px 132 0.512761 7 Li px - 11 0.339355 1 Li px 70 -0.339351 5 Li px - 99 -0.339343 6 Li px 128 0.339381 7 Li px - 16 -0.316236 1 Li py 75 0.316244 5 Li py + 15 0.473141 1 Li px 74 -0.473182 5 Li px + 103 -0.473175 6 Li px 132 0.473221 7 Li px + 11 0.367996 1 Li px 70 -0.368040 5 Li px + 99 -0.368012 6 Li px 128 0.367992 7 Li px + 17 -0.319841 1 Li pz 76 -0.319886 5 Li pz - Vector 15 Occ=0.000000D+00 E= 1.656724D-03 - MO Center= -8.1D-01, 9.4D-01, -2.1D+00, r^2= 4.1D+01 + Vector 15 Occ=0.000000D+00 E=-2.554033D-04 + MO Center= 1.5D+00, 1.2D+00, 1.6D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.739619 6 Li s 134 -0.635521 7 Li pz - 16 0.551291 1 Li py 105 0.531292 6 Li pz - 74 -0.525370 5 Li px 127 -0.482027 7 Li s - 104 -0.323053 6 Li py 75 0.305455 5 Li py - 15 -0.279482 1 Li px 103 0.258920 6 Li px + 10 0.959347 1 Li s 76 0.575882 5 Li pz + 132 0.569680 7 Li px 104 0.542803 6 Li py + 17 -0.402230 1 Li pz 15 -0.387329 1 Li px + 69 -0.380904 5 Li s 127 -0.351948 7 Li s + 16 -0.322863 1 Li py 72 0.311663 5 Li pz - Vector 16 Occ=0.000000D+00 E= 1.656743D-03 - MO Center= 1.9D+00, 3.1D-01, 1.7D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.553596D-04 + MO Center= -6.2D-02, -2.2D+00, 5.7D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.648159 1 Li s 132 0.600071 7 Li px - 127 -0.578207 7 Li s 15 -0.571640 1 Li px - 104 0.498095 6 Li py 75 0.431091 5 Li py - 76 0.403225 5 Li pz 105 0.336124 6 Li pz - 16 -0.319565 1 Li py 133 -0.252569 7 Li py + 69 0.797717 5 Li s 127 -0.776338 7 Li s + 133 -0.577496 7 Li py 75 0.571004 5 Li py + 103 -0.420105 6 Li px 15 -0.404269 1 Li px + 17 0.406049 1 Li pz 105 0.390329 6 Li pz + 129 -0.282939 7 Li py 71 0.277553 5 Li py - Vector 17 Occ=0.000000D+00 E= 1.656771D-03 - MO Center= -1.1D+00, -1.3D+00, 1.9D+00, r^2= 4.0D+01 + Vector 17 Occ=0.000000D+00 E=-2.553412D-04 + MO Center= -1.4D+00, 9.4D-01, -1.6D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.766452 5 Li s 17 0.631574 1 Li pz - 133 -0.579996 7 Li py 103 -0.562522 6 Li px - 76 -0.483879 5 Li pz 10 -0.401481 1 Li s - 75 0.356406 5 Li py 74 0.313219 5 Li px - 13 0.245767 1 Li pz 104 -0.231622 6 Li py + 98 0.936414 6 Li s 134 -0.579562 7 Li pz + 74 -0.565390 5 Li px 16 0.503345 1 Li py + 127 -0.452346 7 Li s 105 0.434164 6 Li pz + 103 0.400211 6 Li px 69 -0.386370 5 Li s + 130 -0.308430 7 Li pz 70 -0.305016 5 Li px - Vector 18 Occ=0.000000D+00 E= 7.017235D-03 - MO Center= 8.7D-07, -3.2D-06, 6.0D-07, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.646951D-03 + MO Center= -3.8D-05, 2.3D-06, -1.3D-05, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.652283 1 Li px 16 0.652331 1 Li py - 17 0.652311 1 Li pz 74 -0.652306 5 Li px - 75 -0.652311 5 Li py 76 0.652306 5 Li pz - 103 -0.652308 6 Li px 104 0.652284 6 Li py - 105 -0.652326 6 Li pz 132 0.652332 7 Li px + 15 0.614736 1 Li px 16 0.614868 1 Li py + 17 0.614665 1 Li pz 33 0.611808 2 H s + 43 0.611808 3 H s 53 0.611806 4 H s + 74 -0.614698 5 Li px 75 -0.614717 5 Li py + 76 0.614845 5 Li pz 103 -0.614809 6 Li px - Vector 19 Occ=0.000000D+00 E= 1.576133D-02 - MO Center= 1.3D+00, -1.6D+00, 3.3D+00, r^2= 5.7D+01 + Vector 19 Occ=0.000000D+00 E= 1.537444D-02 + MO Center= -3.6D+00, -8.2D-01, -8.5D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 3.157120 6 Li s 127 -2.047228 7 Li s - 105 1.102084 6 Li pz 99 -0.992116 6 Li px - 104 -0.959505 6 Li py 100 0.939396 6 Li py - 134 -0.922796 7 Li pz 103 0.905146 6 Li px - 101 -0.800287 6 Li pz 10 -0.792706 1 Li s + 10 3.225371 1 Li s 127 -2.551863 7 Li s + 15 -1.076853 1 Li px 12 0.981096 1 Li py + 13 0.969014 1 Li pz 132 0.973536 7 Li px + 17 -0.859128 1 Li pz 16 -0.848824 1 Li py + 129 0.844816 7 Li py 130 0.832734 7 Li pz - Vector 20 Occ=0.000000D+00 E= 1.576135D-02 - MO Center= -3.3D+00, -6.4D-01, -3.9D-01, r^2= 6.1D+01 + Vector 20 Occ=0.000000D+00 E= 1.537452D-02 + MO Center= 1.1D-01, 2.0D+00, -3.7D-01, r^2= 6.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.834419 1 Li s 127 -2.443793 7 Li s - 15 -1.058573 1 Li px 132 0.995412 7 Li px - 13 0.970917 1 Li pz 130 0.887126 7 Li pz - 16 -0.874718 1 Li py 12 0.830399 1 Li py - 98 -0.829072 6 Li s 129 0.746576 7 Li py + 69 2.675332 5 Li s 127 -2.459195 7 Li s + 10 -1.507778 1 Li s 98 1.291508 6 Li s + 70 -0.984097 5 Li px 128 -0.940367 7 Li px + 75 0.927891 5 Li py 133 -0.894696 7 Li py + 76 -0.832063 5 Li pz 134 -0.755449 7 Li pz - Vector 21 Occ=0.000000D+00 E= 1.576139D-02 - MO Center= 2.0D+00, 2.2D+00, -2.9D+00, r^2= 5.5D+01 + Vector 21 Occ=0.000000D+00 E= 1.537460D-02 + MO Center= 3.5D+00, -1.2D+00, 1.2D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.297345 5 Li s 10 -1.581702 1 Li s - 76 -1.087870 5 Li pz 75 1.021684 5 Li py - 127 -1.000616 7 Li s 70 -0.993653 5 Li px - 74 0.989123 5 Li px 71 -0.961969 5 Li py - 72 0.897540 5 Li pz 17 0.810652 1 Li pz + 98 3.333003 6 Li s 69 -2.355522 5 Li s + 103 1.085141 6 Li px 100 0.998727 6 Li py + 101 -0.985170 6 Li pz 74 -0.935192 5 Li px + 105 0.902696 6 Li pz 104 -0.890327 6 Li py + 71 0.800910 5 Li py 72 -0.787359 5 Li pz - Vector 22 Occ=0.000000D+00 E= 2.184524D-02 - MO Center= -2.2D-01, -2.3D-01, 3.6D-01, r^2= 7.9D+01 + Vector 22 Occ=0.000000D+00 E= 2.092572D-02 + MO Center= -4.0D-01, 1.6D-01, -1.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 7.847443 6 Li pz 134 -7.847441 7 Li pz - 16 -6.557490 1 Li py 104 6.557522 6 Li py - 15 6.273368 1 Li px 132 -6.273370 7 Li px - 75 -1.574009 5 Li py 133 1.573995 7 Li py - 74 1.289897 5 Li px 103 -1.289945 6 Li px + 15 8.020123 1 Li px 132 -8.020281 7 Li px + 75 5.842494 5 Li py 133 -5.842450 7 Li py + 17 -5.133123 1 Li pz 76 5.133028 5 Li pz + 16 -2.887123 1 Li py 104 2.887029 6 Li py + 105 2.177732 6 Li pz 134 -2.177611 7 Li pz - Vector 23 Occ=0.000000D+00 E= 2.184524D-02 - MO Center= 3.5D-01, 8.5D-02, 4.4D-02, r^2= 7.9D+01 + Vector 23 Occ=0.000000D+00 E= 2.092573D-02 + MO Center= 5.6D-02, 9.5D-02, 3.7D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 8.160030 5 Li px 103 -8.159957 6 Li px - 75 -6.043240 5 Li py 133 6.043199 7 Li py - 16 4.678797 1 Li py 104 -4.678842 6 Li py - 105 3.481130 6 Li pz 134 -3.481101 7 Li pz - 15 -2.562059 1 Li px 132 2.562095 7 Li px + 105 7.979277 6 Li pz 134 -7.979274 7 Li pz + 75 -5.796356 5 Li py 133 5.796408 7 Li py + 16 -4.271492 1 Li py 104 4.271534 6 Li py + 74 3.707756 5 Li px 103 -3.707690 6 Li px + 15 2.182926 1 Li px 132 -2.182984 7 Li px - Vector 24 Occ=0.000000D+00 E= 2.184524D-02 - MO Center= -1.3D-01, 1.5D-01, -4.0D-01, r^2= 7.9D+01 + Vector 24 Occ=0.000000D+00 E= 2.092575D-02 + MO Center= 3.4D-01, -2.5D-01, -2.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.337756 1 Li pz 76 -8.337813 5 Li pz - 75 -5.923040 5 Li py 133 5.923031 7 Li py - 15 -5.306645 1 Li px 132 5.306646 7 Li px - 16 -3.031167 1 Li py 104 3.031131 6 Li py - 74 -2.414766 5 Li px 103 2.414794 6 Li px + 74 7.412311 5 Li px 103 -7.412364 6 Li px + 16 6.527795 1 Li py 104 -6.527822 6 Li py + 17 -6.203426 1 Li pz 76 6.203535 5 Li pz + 75 -1.208929 5 Li py 133 1.208929 7 Li py + 105 0.884513 6 Li pz 134 -0.884570 7 Li pz - Vector 25 Occ=0.000000D+00 E= 2.532697D-02 - MO Center= -7.9D-06, -1.0D-05, 7.3D-06, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.490967D-02 + MO Center= -8.8D-05, 3.7D-06, -6.3D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.060790 1 Li pz 76 1.060751 5 Li pz - 105 -1.060772 6 Li pz 134 -1.060769 7 Li pz - 16 -0.909320 1 Li py 75 0.909299 5 Li py - 104 -0.909319 6 Li py 133 0.909338 7 Li py - 13 -0.482600 1 Li pz 72 -0.482604 5 Li pz + 16 1.125928 1 Li py 75 -1.125696 5 Li py + 104 1.125433 6 Li py 133 -1.125671 7 Li py + 17 -0.818769 1 Li pz 76 -0.818527 5 Li pz + 105 0.818536 6 Li pz 134 0.818763 7 Li pz + 12 -0.508148 1 Li py 71 0.508238 5 Li py - Vector 26 Occ=0.000000D+00 E= 2.532697D-02 - MO Center= 6.2D-07, -6.5D-06, 2.0D-05, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.490967D-02 + MO Center= 6.1D-07, -1.6D-05, -3.2D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.137424 1 Li px 74 -1.137390 5 Li px - 103 -1.137476 6 Li px 132 1.137438 7 Li px - 16 -0.699854 1 Li py 75 0.699856 5 Li py - 104 -0.699896 6 Li py 133 0.699902 7 Li py - 11 -0.517485 1 Li px 70 0.517493 5 Li px + 15 1.122632 1 Li px 74 -1.122591 5 Li px + 103 -1.122529 6 Li px 132 1.122490 7 Li px + 17 -0.827177 1 Li pz 76 -0.827178 5 Li pz + 105 0.827223 6 Li pz 134 0.827134 7 Li pz + 11 -0.506829 1 Li px 70 0.506788 5 Li px - Vector 27 Occ=0.000000D+00 E= 2.776208D-02 - MO Center= 1.9D-05, 1.4D-05, -8.3D-06, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E= 2.590084D-02 + MO Center= 1.2D-05, 2.0D-05, 1.8D-05, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.391141 1 Li px 16 1.391375 1 Li py - 17 1.391438 1 Li pz 74 -1.391356 5 Li px - 75 -1.391393 5 Li py 76 1.391243 5 Li pz - 103 -1.391297 6 Li px 104 1.391247 6 Li py - 105 -1.391427 6 Li pz 132 1.391500 7 Li px + 15 1.388700 1 Li px 16 1.388117 1 Li py + 17 1.388185 1 Li pz 74 -1.388430 5 Li px + 75 -1.388116 5 Li py 76 1.388473 5 Li pz + 103 -1.388266 6 Li px 104 1.388550 6 Li py + 105 -1.388184 6 Li pz 132 1.387961 7 Li px - Vector 28 Occ=0.000000D+00 E= 3.662779D-02 - MO Center= -1.1D+00, 1.8D+00, -1.5D+00, r^2= 5.0D+01 + Vector 28 Occ=0.000000D+00 E= 3.478558D-02 + MO Center= 1.4D+00, 1.5D+00, 1.8D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.049408 6 Li s 10 -3.426850 1 Li s - 43 -2.720908 3 H s 127 -2.715704 7 Li s - 70 -1.622115 5 Li px 128 -1.421008 7 Li px - 11 -1.381524 1 Li px 150 1.322560 8 H s - 130 -1.259491 7 Li pz 99 -1.180454 6 Li px + 10 6.191516 1 Li s 150 -3.049006 8 H s + 69 -2.694295 5 Li s 98 -1.811869 6 Li s + 127 -1.684977 7 Li s 128 1.477371 7 Li px + 100 1.451893 6 Li py 33 1.326892 2 H s + 72 1.275021 5 Li pz 99 1.153143 6 Li px - Vector 29 Occ=0.000000D+00 E= 3.662792D-02 - MO Center= 2.3D+00, -6.8D-02, -7.8D-02, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E= 3.478575D-02 + MO Center= -1.7D+00, -1.1D+00, 5.4D-01, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -5.977526 7 Li s 10 5.794659 1 Li s - 53 2.307369 4 H s 150 -2.236777 8 H s - 71 1.588393 5 Li py 100 1.578177 6 Li py - 101 1.434135 6 Li pz 72 1.424047 5 Li pz - 12 1.283017 1 Li py 129 1.272760 7 Li py + 69 5.589306 5 Li s 98 -3.625161 6 Li s + 33 -2.753224 2 H s 127 -2.622122 7 Li s + 43 1.785615 3 H s 13 1.770754 1 Li pz + 130 1.588665 7 Li pz 101 1.495520 6 Li pz + 72 1.313443 5 Li pz 53 1.291710 4 H s - Vector 30 Occ=0.000000D+00 E= 3.662813D-02 - MO Center= -1.3D+00, -1.7D+00, 1.6D+00, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E= 3.478580D-02 + MO Center= 3.0D-01, -3.2D-01, -2.4D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.160755 5 Li s 127 -3.017717 7 Li s - 33 -2.764969 2 H s 10 -2.625884 1 Li s - 99 -1.528644 6 Li px 98 -1.517759 6 Li s - 13 1.306593 1 Li pz 11 -1.298486 1 Li px - 128 -1.276765 7 Li px 129 -1.228097 7 Li py + 127 5.389669 7 Li s 98 -4.727156 6 Li s + 53 -2.655069 4 H s 43 2.328556 3 H s + 11 1.551886 1 Li px 70 1.490387 5 Li px + 71 -1.476228 5 Li py 12 -1.414664 1 Li py + 105 1.125801 6 Li pz 99 1.100087 6 Li px - Vector 31 Occ=0.000000D+00 E= 5.506187D-02 - MO Center= -3.4D-01, -2.7D-01, 2.5D-01, r^2= 4.6D+01 + Vector 31 Occ=0.000000D+00 E= 5.233118D-02 + MO Center= 7.3D-02, -4.3D-01, -7.8D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.846827 1 Li px 132 -5.846992 7 Li px - 16 -5.292467 1 Li py 104 5.292434 6 Li py - 105 5.075203 6 Li pz 134 -5.075089 7 Li pz - 11 -3.243996 1 Li px 128 3.245771 7 Li px - 12 2.937009 1 Li py 100 -2.937120 6 Li py + 16 7.023189 1 Li py 104 -7.022907 6 Li py + 17 -4.244853 1 Li pz 76 4.245361 5 Li pz + 74 4.008256 5 Li px 103 -4.008405 6 Li px + 12 -3.685774 1 Li py 100 3.684252 6 Li py + 105 -3.014372 6 Li pz 134 3.014383 7 Li pz - Vector 32 Occ=0.000000D+00 E= 5.506189D-02 - MO Center= -8.5D-02, 1.6D-01, -3.5D-01, r^2= 4.6D+01 + Vector 32 Occ=0.000000D+00 E= 5.233119D-02 + MO Center= -1.5D-01, -6.6D-04, 3.7D-03, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.258439 1 Li pz 76 -6.258618 5 Li pz - 75 -5.021428 5 Li py 133 5.021204 7 Li py - 13 -3.470648 1 Li pz 72 3.473456 5 Li pz - 15 -3.178335 1 Li px 132 3.178367 7 Li px - 16 -3.080669 1 Li py 104 3.080505 6 Li py + 15 5.801287 1 Li px 132 -5.801335 7 Li px + 105 4.951861 6 Li pz 134 -4.951938 7 Li pz + 17 -4.908707 1 Li pz 76 4.908792 5 Li pz + 74 4.059179 5 Li px 103 -4.059385 6 Li px + 11 -3.041781 1 Li px 128 3.043224 7 Li px - Vector 33 Occ=0.000000D+00 E= 5.506190D-02 - MO Center= 4.2D-01, 1.2D-01, 1.0D-01, r^2= 4.6D+01 + Vector 33 Occ=0.000000D+00 E= 5.233120D-02 + MO Center= 7.7D-02, 4.3D-01, 7.5D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 6.547785 5 Li px 103 -6.547560 6 Li px - 75 -4.317609 5 Li py 133 4.317411 7 Li py - 105 3.911292 6 Li pz 134 -3.911220 7 Li pz - 70 -3.633863 5 Li px 99 3.630420 6 Li px - 16 2.636890 1 Li py 104 -2.637034 6 Li py + 75 7.025118 5 Li py 133 -7.025414 7 Li py + 74 -4.194187 5 Li px 103 4.194016 6 Li px + 105 -4.065031 6 Li pz 134 4.065208 7 Li pz + 71 -3.681153 5 Li py 129 3.684817 7 Li py + 15 2.960239 1 Li px 132 -2.960278 7 Li px - Vector 34 Occ=0.000000D+00 E= 5.658715D-02 - MO Center= -1.0D-03, -1.8D-03, 9.7D-04, r^2= 4.2D+01 + Vector 34 Occ=0.000000D+00 E= 5.412463D-02 + MO Center= -1.6D-04, -1.3D-03, -9.8D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.241643 2 H s 43 6.238084 3 H s - 53 6.239008 4 H s 150 6.237939 8 H s - 10 -4.614994 1 Li s 98 -4.614298 6 Li s - 69 -4.590670 5 Li s 127 -4.607927 7 Li s - 11 -2.359922 1 Li px 12 -2.359708 1 Li py + 33 6.032257 2 H s 43 6.031787 3 H s + 53 6.033324 4 H s 150 6.030376 8 H s + 10 -4.508614 1 Li s 69 -4.495966 5 Li s + 98 -4.498858 6 Li s 127 -4.488308 7 Li s + 11 -2.294600 1 Li px 12 -2.294007 1 Li py - Vector 35 Occ=0.000000D+00 E= 5.867459D-02 - MO Center= -9.1D-01, -1.0D+00, -6.2D-01, r^2= 3.1D+01 + Vector 35 Occ=0.000000D+00 E= 5.623438D-02 + MO Center= -6.7D-01, -1.0D+00, -6.9D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 33.165052 1 Li s 98 -15.497293 6 Li s - 127 -13.381755 7 Li s 13 6.779414 1 Li pz - 11 6.432721 1 Li px 12 6.352225 1 Li py - 150 5.244855 8 H s 69 -4.287695 5 Li s - 101 3.750923 6 Li pz 99 3.406845 6 Li px + 10 34.107361 1 Li s 98 -17.424276 6 Li s + 69 -8.574540 5 Li s 127 -8.112646 7 Li s + 11 6.766838 1 Li px 13 6.748148 1 Li pz + 12 6.397532 1 Li py 150 5.214975 8 H s + 99 3.959150 6 Li px 101 3.941332 6 Li pz - Vector 36 Occ=0.000000D+00 E= 5.867589D-02 - MO Center= -2.9D-02, 2.7D-02, 1.4D+00, r^2= 3.2D+01 + Vector 36 Occ=0.000000D+00 E= 5.623611D-02 + MO Center= 7.7D-01, -2.2D-01, 5.9D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -27.976916 7 Li s 98 27.423007 6 Li s - 129 5.889497 7 Li py 100 5.792095 6 Li py - 128 -5.800874 7 Li px 99 -5.707606 6 Li px - 130 4.814627 7 Li pz 101 -4.677378 6 Li pz - 53 -4.423089 4 H s 43 4.337045 3 H s + 98 29.981404 6 Li s 69 -19.704498 5 Li s + 127 -16.675736 7 Li s 100 6.480871 6 Li py + 10 6.396348 1 Li s 101 -5.572055 6 Li pz + 99 -5.451143 6 Li px 71 4.753236 5 Li py + 43 4.583957 3 H s 129 4.241006 7 Li py - Vector 37 Occ=0.000000D+00 E= 5.867808D-02 - MO Center= 9.4D-01, 9.9D-01, -7.4D-01, r^2= 3.1D+01 + Vector 37 Occ=0.000000D+00 E= 5.623695D-02 + MO Center= -9.2D-02, 1.3D+00, 9.5D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 33.674893 5 Li s 127 -13.831074 7 Li s - 98 -12.683109 6 Li s 10 -7.153527 1 Li s - 72 6.776706 5 Li pz 70 -6.567366 5 Li px - 71 -6.523861 5 Li py 33 5.322481 2 H s - 130 3.375266 7 Li pz 101 3.178112 6 Li pz + 127 -29.338183 7 Li s 69 27.254928 5 Li s + 128 -6.070709 7 Li px 130 6.037586 7 Li pz + 70 -5.720140 5 Li px 72 5.685926 5 Li pz + 129 5.021741 7 Li py 71 -4.506366 5 Li py + 53 -4.483920 4 H s 33 4.167055 2 H s - Vector 38 Occ=0.000000D+00 E= 8.425355D-02 - MO Center= -9.6D-01, -7.5D-01, -5.8D-01, r^2= 2.7D+01 + Vector 38 Occ=0.000000D+00 E= 8.187453D-02 + MO Center= -4.0D-02, -1.3D+00, -4.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.236731 1 Li s 127 -6.506902 7 Li s - 98 -4.603575 6 Li s 150 4.472103 8 H s - 6 2.443292 1 Li s 53 -2.198867 4 H s - 9 2.152821 1 Li pz 8 2.115787 1 Li py - 69 -2.125572 5 Li s 7 2.087347 1 Li px + 10 11.529334 1 Li s 98 -11.160583 6 Li s + 150 3.685367 8 H s 43 -3.567513 3 H s + 6 2.110295 1 Li s 94 -2.042786 6 Li s + 7 1.870618 1 Li px 9 1.867882 1 Li pz + 95 1.816614 6 Li px 97 1.813837 6 Li pz - Vector 39 Occ=0.000000D+00 E= 8.425401D-02 - MO Center= 1.1D-02, -1.4D-02, 1.2D+00, r^2= 2.7D+01 + Vector 39 Occ=0.000000D+00 E= 8.187483D-02 + MO Center= 7.5D-01, 2.5D-01, -6.7D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 11.010547 6 Li s 127 -10.898991 7 Li s - 43 3.720181 3 H s 53 -3.682502 4 H s - 94 2.032250 6 Li s 123 -2.011611 7 Li s - 95 -1.835284 6 Li px 124 -1.818507 7 Li px - 96 1.797100 6 Li py 125 1.780426 7 Li py + 69 12.234538 5 Li s 98 -7.455292 6 Li s + 10 -6.911267 1 Li s 33 3.911024 2 H s + 43 -2.383077 3 H s 65 2.239290 5 Li s + 150 -2.208941 8 H s 127 2.131539 7 Li s + 67 -2.020378 5 Li py 66 -1.868590 5 Li px - Vector 40 Occ=0.000000D+00 E= 8.425450D-02 - MO Center= 9.5D-01, 7.6D-01, -6.0D-01, r^2= 2.7D+01 + Vector 40 Occ=0.000000D+00 E= 8.187556D-02 + MO Center= -7.1D-01, 1.0D+00, 7.1D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 13.282779 5 Li s 98 -6.327884 6 Li s - 127 -4.617926 7 Li s 33 4.488654 2 H s - 65 2.451424 5 Li s 10 -2.337257 1 Li s - 68 2.157008 5 Li pz 43 -2.138046 3 H s - 67 -2.122959 5 Li py 66 -2.097428 5 Li px + 127 13.733612 7 Li s 69 -6.589668 5 Li s + 53 4.390952 4 H s 98 -3.610046 6 Li s + 10 -3.534553 1 Li s 123 2.513307 7 Li s + 124 2.173881 7 Li px 126 -2.172664 7 Li pz + 125 -2.125527 7 Li py 33 -2.106401 2 H s - Vector 41 Occ=0.000000D+00 E= 9.131496D-02 - MO Center= -5.1D-07, -1.2D-06, 2.0D-06, r^2= 2.4D+01 + Vector 41 Occ=0.000000D+00 E= 8.919095D-02 + MO Center= -1.6D-06, 1.3D-05, 4.5D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.891368 1 Li pz 72 0.891376 5 Li pz - 101 -0.891368 6 Li pz 130 -0.891370 7 Li pz - 12 -0.764957 1 Li py 71 0.764955 5 Li py - 100 -0.764951 6 Li py 129 0.764953 7 Li py - 17 -0.566504 1 Li pz 76 -0.566496 5 Li pz + 12 0.940494 1 Li py 71 -0.940488 5 Li py + 100 0.940474 6 Li py 129 -0.940487 7 Li py + 13 -0.608344 1 Li pz 16 -0.606585 1 Li py + 72 -0.608353 5 Li pz 75 0.606564 5 Li py + 101 0.608351 6 Li pz 104 -0.606540 6 Li py - Vector 42 Occ=0.000000D+00 E= 9.131497D-02 - MO Center= 7.3D-06, 1.7D-06, 2.2D-06, r^2= 2.4D+01 + Vector 42 Occ=0.000000D+00 E= 8.919095D-02 + MO Center= -1.1D-05, 1.4D-06, 1.5D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.956268 1 Li px 70 -0.956284 5 Li px - 99 -0.956278 6 Li px 128 0.956288 7 Li px - 15 -0.607751 1 Li px 74 0.607749 5 Li px - 103 0.607757 6 Li px 132 -0.607754 7 Li px - 7 -0.587925 1 Li px 12 -0.587620 1 Li py + 11 0.894210 1 Li px 70 -0.894223 5 Li px + 99 -0.894221 6 Li px 128 0.894234 7 Li px + 13 -0.734750 1 Li pz 72 -0.734745 5 Li pz + 101 0.734754 6 Li pz 130 0.734741 7 Li pz + 15 -0.576728 1 Li px 74 0.576724 5 Li px - Vector 43 Occ=0.000000D+00 E= 1.067980D-01 - MO Center= -1.7D-05, -7.5D-06, -5.2D-05, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.049398D-01 + MO Center= 3.0D-05, -4.2D-05, -2.5D-05, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.765598 1 Li s 69 4.765142 5 Li s - 98 4.764556 6 Li s 127 4.764674 7 Li s - 33 -3.205841 2 H s 43 -3.205484 3 H s - 53 -3.205578 4 H s 150 -3.205958 8 H s - 15 -1.087087 1 Li px 16 -1.087043 1 Li py + 10 5.719828 1 Li s 69 5.719699 5 Li s + 98 5.719936 6 Li s 127 5.718655 7 Li s + 33 -4.558733 2 H s 43 -4.558891 3 H s + 53 -4.558399 4 H s 150 -4.558738 8 H s + 15 -1.114836 1 Li px 16 -1.114822 1 Li py - Vector 44 Occ=0.000000D+00 E= 1.174971D-01 - MO Center= -3.5D-01, 5.3D-01, -4.9D-01, r^2= 2.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.149962D-01 + MO Center= 3.1D-01, 3.4D-01, 6.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 33.977255 6 Li s 10 -15.139109 1 Li s - 127 -13.395070 7 Li s 43 -8.062757 3 H s - 99 -5.655021 6 Li px 69 -5.441164 5 Li s - 101 -4.817497 6 Li pz 100 4.633846 6 Li py - 11 -4.185485 1 Li px 128 -4.049531 7 Li px + 10 32.823250 1 Li s 69 -19.656922 5 Li s + 98 -7.972131 6 Li s 150 -8.006213 8 H s + 11 5.444479 1 Li px 127 -5.189215 7 Li s + 12 5.150269 1 Li py 33 4.792274 2 H s + 70 4.432012 5 Li px 71 4.137701 5 Li py - Vector 45 Occ=0.000000D+00 E= 1.174996D-01 - MO Center= 7.2D-01, -3.6D-03, -3.9D-03, r^2= 2.5D+01 + Vector 45 Occ=0.000000D+00 E= 1.149985D-01 + MO Center= -5.9D-01, -2.9D-02, 1.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -28.271615 7 Li s 10 28.121653 1 Li s - 53 6.707417 4 H s 150 -6.673657 8 H s - 12 5.282557 1 Li py 129 5.294039 7 Li py - 13 5.042882 1 Li pz 130 5.054189 7 Li pz - 100 3.183973 6 Li py 123 -3.174068 7 Li s + 69 26.896634 5 Li s 98 -26.009525 6 Li s + 127 -9.218307 7 Li s 10 8.332568 1 Li s + 33 -6.559374 2 H s 43 6.342438 3 H s + 72 5.791934 5 Li pz 101 5.723601 6 Li pz + 130 4.432994 7 Li pz 13 4.365051 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.175024D-01 - MO Center= -3.7D-01, -5.3D-01, 4.9D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.150006D-01 + MO Center= 2.8D-01, -3.1D-01, -6.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 34.114058 5 Li s 127 -14.692249 7 Li s - 10 -13.213046 1 Li s 33 -8.091542 2 H s - 98 -6.216949 6 Li s 70 -5.598472 5 Li px - 72 4.861852 5 Li pz 71 -4.706083 5 Li py - 128 -4.084421 7 Li px 11 -3.968945 1 Li px + 127 32.462778 7 Li s 98 -20.632615 6 Li s + 53 -7.914586 4 H s 69 -7.477146 5 Li s + 128 5.466640 7 Li px 129 -5.136755 7 Li py + 43 5.032596 3 H s 99 4.557736 6 Li px + 10 -4.357003 1 Li s 100 -4.227938 6 Li py - Vector 47 Occ=0.000000D+00 E= 1.251744D-01 - MO Center= -9.4D-05, -1.7D-04, 9.5D-05, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.227452D-01 + MO Center= -2.8D-05, -1.5D-04, -1.3D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.596353 2 H s 43 16.594410 3 H s - 53 16.594932 4 H s 150 16.594245 8 H s - 10 -11.715942 1 Li s 69 -11.726775 5 Li s - 98 -11.717623 6 Li s 127 -11.719710 7 Li s - 11 -3.466393 1 Li px 12 -3.466229 1 Li py + 33 16.472937 2 H s 43 16.472777 3 H s + 53 16.473716 4 H s 150 16.471816 8 H s + 10 -11.433040 1 Li s 69 -11.438568 5 Li s + 98 -11.437195 6 Li s 127 -11.442682 7 Li s + 11 -3.461406 1 Li px 12 -3.460861 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.571265D-01 - MO Center= -3.1D-01, -2.7D-01, 2.9D-01, r^2= 1.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.564893D-01 + MO Center= -2.3D-01, -3.6D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.898737 1 Li px 128 -2.898560 7 Li px - 101 2.814444 6 Li pz 130 -2.814667 7 Li pz - 12 -2.738379 1 Li py 100 2.738361 6 Li py - 15 -2.525555 1 Li px 132 2.525536 7 Li px - 105 -2.452292 6 Li pz 134 2.452318 7 Li pz + 12 3.171368 1 Li py 100 -3.171386 6 Li py + 16 -2.770764 1 Li py 104 2.770773 6 Li py + 11 -2.691140 1 Li px 128 2.690927 7 Li px + 8 -2.643471 1 Li py 96 2.643483 6 Li py + 15 2.351125 1 Li px 132 -2.351095 7 Li px - Vector 49 Occ=0.000000D+00 E= 1.571266D-01 - MO Center= -9.8D-02, 3.9D-01, -1.5D-01, r^2= 1.9D+01 + Vector 49 Occ=0.000000D+00 E= 1.564893D-01 + MO Center= -4.8D-02, 3.7D-02, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 3.315861 5 Li py 129 -3.316121 7 Li py - 75 -2.889161 5 Li py 133 2.889184 7 Li py - 67 -2.729157 5 Li py 125 2.729203 7 Li py - 13 -2.489028 1 Li pz 72 2.488946 5 Li pz - 17 2.168615 1 Li pz 76 -2.168609 5 Li pz + 13 3.394275 1 Li pz 72 -3.394020 5 Li pz + 17 -2.965427 1 Li pz 76 2.965398 5 Li pz + 9 -2.829207 1 Li pz 68 2.829189 5 Li pz + 11 -2.095348 1 Li px 128 2.095383 7 Li px + 15 1.830681 1 Li px 132 -1.830692 7 Li px - Vector 50 Occ=0.000000D+00 E= 1.571266D-01 - MO Center= 4.0D-01, -1.1D-01, -1.4D-01, r^2= 1.9D+01 + Vector 50 Occ=0.000000D+00 E= 1.564893D-01 + MO Center= 2.8D-01, 3.3D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 3.352564 5 Li px 99 -3.352845 6 Li px - 74 -2.921158 5 Li px 103 2.921183 6 Li px - 66 -2.759437 5 Li px 95 2.759448 6 Li px - 13 -2.389663 1 Li pz 72 2.389484 5 Li pz - 17 2.081994 1 Li pz 76 -2.081978 5 Li pz + 71 -2.978068 5 Li py 129 2.977839 7 Li py + 70 2.790369 5 Li px 99 -2.790575 6 Li px + 75 2.601793 5 Li py 133 -2.601769 7 Li py + 101 2.585925 6 Li pz 130 -2.585787 7 Li pz + 67 2.482409 5 Li py 125 -2.482222 7 Li py - Vector 51 Occ=0.000000D+00 E= 1.601093D-01 - MO Center= -2.6D-01, 4.3D-01, -3.2D-01, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 1.591932D-01 + MO Center= 1.4D-01, 1.5D-01, 5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.293738 6 Li s 10 -3.639178 1 Li s - 94 3.656712 6 Li s 42 -2.971686 3 H s - 43 2.722312 3 H s 127 -2.462987 7 Li s - 6 -1.824545 1 Li s 95 -1.773209 6 Li px - 7 -1.752415 1 Li px 124 -1.745697 7 Li px + 10 6.121084 1 Li s 69 -4.668965 5 Li s + 6 3.617557 1 Li s 65 -2.759367 5 Li s + 149 -2.736292 8 H s 150 2.438651 8 H s + 32 2.087155 2 H s 7 1.916155 1 Li px + 66 1.891923 5 Li px 33 -1.860036 2 H s - Vector 52 Occ=0.000000D+00 E= 1.601096D-01 - MO Center= 5.2D-01, -4.7D-03, -6.1D-03, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 1.591934D-01 + MO Center= -4.3D-01, 1.7D-01, -8.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.059591 7 Li s 10 5.997753 1 Li s - 123 -3.037493 7 Li s 6 3.006562 1 Li s - 52 2.468503 4 H s 149 -2.443377 8 H s - 53 -2.261179 4 H s 150 2.238367 8 H s - 8 1.969307 1 Li py 125 1.969660 7 Li py + 98 5.823047 6 Li s 69 -4.471430 5 Li s + 94 3.441067 6 Li s 65 -2.642290 5 Li s + 42 -2.602804 3 H s 10 -2.363629 1 Li s + 43 2.319567 3 H s 97 -2.273600 6 Li pz + 68 -2.251041 5 Li pz 9 -2.215282 1 Li pz - Vector 53 Occ=0.000000D+00 E= 1.601099D-01 - MO Center= -2.6D-01, -4.2D-01, 3.3D-01, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 1.591939D-01 + MO Center= 3.0D-01, -3.2D-01, -4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.312677 5 Li s 65 3.665005 5 Li s - 127 -3.560428 7 Li s 32 -2.978643 2 H s - 33 2.728386 2 H s 10 -2.497898 1 Li s - 123 -1.784446 7 Li s 66 -1.760540 5 Li px - 7 -1.733029 1 Li px 124 -1.739191 7 Li px + 127 6.648066 7 Li s 123 3.927662 7 Li s + 98 -3.228873 6 Li s 52 -2.971016 4 H s + 53 2.647463 4 H s 94 -1.907730 6 Li s + 69 -1.894347 5 Li s 124 1.742546 7 Li px + 95 1.684823 6 Li px 66 1.662408 5 Li px - Vector 54 Occ=0.000000D+00 E= 1.909630D-01 - MO Center= 9.7D-02, -9.6D-01, 1.0D-01, r^2= 1.8D+01 + Vector 54 Occ=0.000000D+00 E= 1.882242D-01 + MO Center= -6.5D-01, -7.4D-01, -6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 14.605182 6 Li s 10 -13.147541 1 Li s - 94 -9.253631 6 Li s 6 8.330204 1 Li s - 95 4.770227 6 Li px 97 4.667932 6 Li pz - 7 4.445087 1 Li px 9 4.342780 1 Li pz - 99 -3.469198 6 Li px 43 3.416476 3 H s + 10 17.671378 1 Li s 6 -10.984104 1 Li s + 98 -7.094339 6 Li s 127 -5.626324 7 Li s + 9 -5.153978 1 Li pz 7 -5.087069 1 Li px + 8 -4.941875 1 Li py 69 -4.950997 5 Li s + 94 4.409530 6 Li s 13 3.996274 1 Li pz - Vector 55 Occ=0.000000D+00 E= 1.909636D-01 - MO Center= -7.0D-01, 2.5D-01, 5.1D-01, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 1.882263D-01 + MO Center= 3.5D-01, -2.1D-01, 8.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 15.577612 7 Li s 123 -9.869852 7 Li s - 10 -9.529428 1 Li s 98 -7.262953 6 Li s - 6 6.037807 1 Li s 125 5.243028 7 Li py - 94 4.601677 6 Li s 126 4.350607 7 Li pz - 124 -4.111964 7 Li px 8 3.893754 1 Li py + 98 15.887082 6 Li s 127 -11.668990 7 Li s + 94 -9.874492 6 Li s 123 7.253165 7 Li s + 69 -5.374410 5 Li s 96 -5.188147 6 Li py + 95 4.541941 6 Li px 125 -4.258550 7 Li py + 97 3.918961 6 Li pz 100 3.823746 6 Li py - Vector 56 Occ=0.000000D+00 E= 1.909665D-01 - MO Center= 6.0D-01, 7.1D-01, -6.1D-01, r^2= 1.8D+01 + Vector 56 Occ=0.000000D+00 E= 1.882267D-01 + MO Center= 3.0D-01, 9.6D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 17.007624 5 Li s 65 -10.775124 5 Li s - 127 -6.829135 7 Li s 10 -5.205925 1 Li s - 66 5.060923 5 Li px 68 -5.036228 5 Li pz - 98 -4.972218 6 Li s 67 4.865387 5 Li py - 123 4.326692 7 Li s 33 3.978231 2 H s + 69 16.146820 5 Li s 127 -12.093186 7 Li s + 65 -10.035612 5 Li s 123 7.516742 7 Li s + 68 -5.089114 5 Li pz 66 4.822811 5 Li px + 126 -4.195858 7 Li pz 67 3.959767 5 Li py + 124 3.929594 7 Li px 72 3.809738 5 Li pz - Vector 57 Occ=0.000000D+00 E= 2.564450D-01 - MO Center= -3.5D-07, -7.5D-07, 2.2D-07, r^2= 1.1D+01 + Vector 57 Occ=0.000000D+00 E= 2.554942D-01 + MO Center= -4.5D-06, 9.0D-07, 1.4D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.793504 2 H s 43 4.793507 3 H s - 53 4.793498 4 H s 150 4.793484 8 H s - 10 -3.440084 1 Li s 69 -3.440189 5 Li s - 98 -3.440040 6 Li s 127 -3.440109 7 Li s - 32 0.851442 2 H s 42 0.851489 3 H s + 33 4.728065 2 H s 43 4.728049 3 H s + 53 4.728071 4 H s 150 4.728063 8 H s + 10 -3.394782 1 Li s 69 -3.394957 5 Li s + 98 -3.394956 6 Li s 127 -3.394844 7 Li s + 32 0.871355 2 H s 42 0.871275 3 H s - Vector 58 Occ=0.000000D+00 E= 2.797824D-01 - MO Center= 9.1D-06, 8.3D-06, -4.0D-07, r^2= 1.1D+01 + Vector 58 Occ=0.000000D+00 E= 2.787893D-01 + MO Center= -5.4D-07, 9.0D-06, 2.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.361441 2 H s 43 9.361513 3 H s - 53 9.361514 4 H s 150 9.361488 8 H s - 10 -6.332377 1 Li s 69 -6.332715 5 Li s - 98 -6.332108 6 Li s 127 -6.332192 7 Li s - 32 -4.025702 2 H s 42 -4.025585 3 H s + 33 9.284741 2 H s 43 9.284751 3 H s + 53 9.284780 4 H s 150 9.284810 8 H s + 10 -6.263561 1 Li s 69 -6.264057 5 Li s + 98 -6.264034 6 Li s 127 -6.263825 7 Li s + 32 -4.035439 2 H s 42 -4.035482 3 H s - Vector 59 Occ=0.000000D+00 E= 2.915364D-01 - MO Center= -1.7D-05, -2.6D-05, -1.7D-05, r^2= 1.0D+01 + Vector 59 Occ=0.000000D+00 E= 2.906533D-01 + MO Center= -1.8D-01, -4.8D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.929814 1 Li dyz 87 -0.929543 5 Li dyz - 116 -0.929577 6 Li dyz 145 0.929338 7 Li dyz - 7 0.685738 1 Li px 66 -0.685483 5 Li px - 95 -0.685551 6 Li px 124 0.684755 7 Li px - 26 -0.573167 1 Li dxz 85 0.573020 5 Li dxz + 6 12.769363 1 Li s 94 -8.329837 6 Li s + 10 6.787906 1 Li s 7 5.848719 1 Li px + 9 5.729326 1 Li pz 8 5.467920 1 Li py + 98 -4.427561 6 Li s 95 4.028796 6 Li px + 97 3.909209 6 Li pz 65 -3.356697 5 Li s - Vector 60 Occ=0.000000D+00 E= 2.915364D-01 - MO Center= 3.4D-06, -7.2D-06, 1.4D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.906543D-01 + MO Center= 4.8D-01, 6.8D-02, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.867658 1 Li dxy 84 0.867581 5 Li dxy - 113 -0.867674 6 Li dxy 142 -0.867590 7 Li dxy - 26 -0.742398 1 Li dxz 85 0.742373 5 Li dxz - 114 -0.742477 6 Li dxz 143 0.742484 7 Li dxz - 9 0.639887 1 Li pz 68 0.639786 5 Li pz + 65 11.680783 5 Li s 94 -9.812541 6 Li s + 69 6.208732 5 Li s 67 -5.473031 5 Li py + 68 5.232998 5 Li pz 98 -5.215613 6 Li s + 66 -4.886645 5 Li px 96 -4.706925 6 Li py + 97 4.467459 6 Li pz 95 3.924439 6 Li px - Vector 61 Occ=0.000000D+00 E= 2.925180D-01 - MO Center= -2.8D-01, -4.8D-01, -2.0D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 2.906568D-01 + MO Center= -3.0D-01, 4.1D-01, 3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 12.994126 1 Li s 94 -7.878911 6 Li s - 10 6.973516 1 Li s 9 5.997926 1 Li pz - 7 5.803977 1 Li px 8 5.599313 1 Li py - 123 -4.266644 7 Li s 98 -4.228762 6 Li s - 97 3.907738 6 Li pz 95 3.714192 6 Li px + 123 13.441464 7 Li s 127 7.145296 7 Li s + 124 6.048077 7 Li px 65 -5.996432 5 Li s + 126 -5.993397 7 Li pz 125 -5.901431 7 Li py + 94 -4.241739 6 Li s 52 3.445249 4 H s + 6 -3.203270 1 Li s 69 -3.187082 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.925187D-01 - MO Center= -9.4D-02, 7.2D-02, 5.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 2.914774D-01 + MO Center= -1.9D-06, 8.3D-07, 2.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 11.854637 7 Li s 94 -10.193461 6 Li s - 127 6.362295 7 Li s 125 -5.549249 7 Li py - 98 -5.470876 6 Li s 124 5.388147 7 Li px - 126 -4.937792 7 Li pz 96 -4.870318 6 Li py - 95 4.709537 6 Li px 97 4.070721 6 Li pz + 28 -0.846643 1 Li dyz 87 0.846453 5 Li dyz + 116 0.846755 6 Li dyz 145 -0.846568 7 Li dyz + 25 0.774971 1 Li dxy 84 0.775130 5 Li dxy + 113 -0.774976 6 Li dxy 142 -0.775178 7 Li dxy + 7 -0.625632 1 Li px 66 0.625313 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.925215D-01 - MO Center= 3.8D-01, 4.1D-01, -3.4D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 2.914774D-01 + MO Center= 1.6D-07, 5.6D-05, -6.8D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 13.650001 5 Li s 69 7.325441 5 Li s - 68 6.142848 5 Li pz 66 -6.088845 5 Li px - 67 -6.047561 5 Li py 123 -5.352453 7 Li s - 94 -4.626197 6 Li s 6 -3.671202 1 Li s - 32 3.393595 2 H s 127 -2.872584 7 Li s + 26 0.936250 1 Li dxz 85 -0.936312 5 Li dxz + 114 0.936234 6 Li dxz 143 -0.936286 7 Li dxz + 8 0.692242 1 Li py 67 -0.691505 5 Li py + 96 0.692206 6 Li py 125 -0.691459 7 Li py + 25 -0.529955 1 Li dxy 84 -0.530230 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 3.006305D-01 - MO Center= -1.4D-01, -1.5D-01, 2.8D-01, r^2= 9.4D+00 + Vector 64 Occ=0.000000D+00 E= 3.006508D-01 + MO Center= 7.5D-02, -1.3D-01, -2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.161595 6 Li dzz 146 -1.161590 7 Li dzz - 97 -0.941178 6 Li pz 126 0.941010 7 Li pz - 27 0.907995 1 Li dyy 115 -0.908003 6 Li dyy - 24 -0.839444 1 Li dxx 141 0.839440 7 Li dxx - 8 0.735557 1 Li py 96 -0.735662 6 Li py + 29 1.147834 1 Li dzz 88 -1.147837 5 Li dzz + 27 -0.948179 1 Li dyy 115 0.948178 6 Li dyy + 9 0.908261 1 Li pz 68 -0.908289 5 Li pz + 8 -0.750336 1 Li py 96 0.750337 6 Li py + 83 0.623188 5 Li dxx 112 -0.623187 6 Li dxx - Vector 65 Occ=0.000000D+00 E= 3.006305D-01 - MO Center= 1.6D-01, 1.3D-01, 3.6D-02, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 3.006508D-01 + MO Center= -3.0D-01, -4.6D-02, 3.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.054894 5 Li dxx 112 -1.054890 6 Li dxx - 86 -1.004876 5 Li dyy 144 1.004867 7 Li dyy - 66 -0.854650 5 Li px 95 0.854574 6 Li px - 67 0.814214 5 Li py 125 -0.814074 7 Li py - 27 -0.637745 1 Li dyy 115 0.637754 6 Li dyy + 24 1.207233 1 Li dxx 141 -1.207234 7 Li dxx + 7 0.955277 1 Li px 124 -0.955303 7 Li px + 27 -0.783461 1 Li dyy 115 0.783460 6 Li dyy + 86 -0.634217 5 Li dyy 144 0.634217 7 Li dyy + 8 -0.619986 1 Li py 96 0.619967 6 Li py - Vector 66 Occ=0.000000D+00 E= 3.006305D-01 - MO Center= -2.7D-02, 2.5D-02, -3.2D-01, r^2= 9.5D+00 + Vector 66 Occ=0.000000D+00 E= 3.006509D-01 + MO Center= 2.3D-01, 1.8D-01, 2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.232239 1 Li dzz 88 -1.232241 5 Li dzz - 9 0.998352 1 Li pz 68 -0.998399 5 Li pz - 24 -0.689629 1 Li dxx 141 0.689626 7 Li dxx - 86 0.641908 5 Li dyy 144 -0.641914 7 Li dyy - 83 0.590320 5 Li dxx 112 -0.590321 6 Li dxx + 83 1.039324 5 Li dxx 112 -1.039322 6 Li dxx + 117 1.038697 6 Li dzz 146 -1.038698 7 Li dzz + 86 -0.913964 5 Li dyy 144 0.913961 7 Li dyy + 66 -0.822496 5 Li px 95 0.822383 6 Li px + 97 -0.821960 6 Li pz 126 0.821969 7 Li pz - Vector 67 Occ=0.000000D+00 E= 3.468605D-01 - MO Center= -2.0D-01, 2.0D-01, -4.9D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 3.455476D-01 + MO Center= -4.8D-01, -2.0D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 6.136500 1 Li pz 68 -6.136472 5 Li pz - 67 -4.326685 5 Li py 125 4.326578 7 Li py - 7 -4.264082 1 Li px 124 4.263935 7 Li px - 25 -3.236903 1 Li dxy 84 3.237001 5 Li dxy - 13 -2.992780 1 Li pz 72 2.992855 5 Li pz + 7 6.091261 1 Li px 124 -6.091264 7 Li px + 97 4.594237 6 Li pz 126 -4.594161 7 Li pz + 8 -4.227254 1 Li py 96 4.227327 6 Li py + 28 -3.205905 1 Li dyz 145 3.205947 7 Li dyz + 11 -2.976566 1 Li px 128 2.976575 7 Li px - Vector 68 Occ=0.000000D+00 E= 3.468605D-01 - MO Center= 2.1D-01, -1.9D-01, -3.9D-02, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 3.455476D-01 + MO Center= 5.1D-02, 4.6D-01, 8.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 5.251426 5 Li px 95 -5.251415 6 Li px - 8 5.162277 1 Li py 96 -5.162108 6 Li py - 67 -3.515235 5 Li py 125 3.515410 7 Li py - 7 -3.426112 1 Li px 124 3.426110 7 Li px - 87 -2.770073 5 Li dyz 116 2.769943 6 Li dyz + 67 6.183309 5 Li py 125 -6.183296 7 Li py + 97 -4.287108 6 Li pz 126 4.287053 7 Li pz + 9 -3.435560 1 Li pz 68 3.435493 5 Li pz + 85 -3.254277 5 Li dxz 143 3.254414 7 Li dxz + 71 -3.021549 5 Li py 129 3.021557 7 Li py - Vector 69 Occ=0.000000D+00 E= 3.468606D-01 - MO Center= -1.2D-02, -1.2D-02, 5.3D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 3.455477D-01 + MO Center= 4.3D-01, -2.6D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 6.376404 6 Li pz 126 -6.376590 7 Li pz - 113 -3.363613 6 Li dxy 142 3.363355 7 Li dxy - 7 3.279043 1 Li px 124 -3.278897 7 Li px - 8 -3.243077 1 Li py 96 3.242952 6 Li py - 66 3.133571 5 Li px 95 -3.133420 6 Li px + 66 5.768847 5 Li px 95 -5.768995 6 Li px + 9 -5.068292 1 Li pz 68 5.068348 5 Li pz + 8 4.552497 1 Li py 96 -4.552568 6 Li py + 87 -3.036418 5 Li dyz 116 3.036189 6 Li dyz + 70 -2.819100 5 Li px 99 2.819044 6 Li px - Vector 70 Occ=0.000000D+00 E= 3.612455D-01 - MO Center= 1.4D-01, -2.3D-01, 1.9D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.607107D-01 + MO Center= -8.6D-02, -9.9D-02, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 10.986371 6 Li s 94 5.695145 6 Li s - 10 -5.325603 1 Li s 42 -5.183646 3 H s - 127 -4.013374 7 Li s 95 -3.311997 6 Li px - 43 -2.931229 3 H s 6 -2.760656 1 Li s - 97 -2.757595 6 Li pz 7 -2.733523 1 Li px + 10 10.379712 1 Li s 69 -7.512925 5 Li s + 6 5.410550 1 Li s 149 -4.874305 8 H s + 65 -3.916209 5 Li s 32 3.528054 2 H s + 7 3.313873 1 Li px 8 3.020018 1 Li py + 66 3.016430 5 Li px 150 -2.749581 8 H s - Vector 71 Occ=0.000000D+00 E= 3.612465D-01 - MO Center= -2.9D-01, 5.6D-03, 6.6D-03, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.607115D-01 + MO Center= 2.5D-01, -8.1D-02, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -9.220094 7 Li s 10 9.031201 1 Li s - 123 -4.779455 7 Li s 6 4.681587 1 Li s - 52 4.349865 4 H s 149 -4.260721 8 H s - 125 3.271154 7 Li py 8 3.251440 1 Li py - 126 2.891757 7 Li pz 9 2.872962 1 Li pz + 98 9.709218 6 Li s 69 -7.732920 5 Li s + 94 5.060966 6 Li s 42 -4.559116 3 H s + 65 -4.030894 5 Li s 32 3.631268 2 H s + 97 -3.641225 6 Li pz 10 -3.545230 1 Li s + 68 -3.436122 5 Li pz 9 -3.000701 1 Li pz - Vector 72 Occ=0.000000D+00 E= 3.612478D-01 - MO Center= 1.5D-01, 2.3D-01, -1.9D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.607133D-01 + MO Center= -1.7D-01, 1.8D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.077419 5 Li s 65 5.742402 5 Li s - 32 -5.226167 2 H s 127 -4.980518 7 Li s - 10 -3.999466 1 Li s 66 -3.237079 5 Li px - 33 -2.955375 2 H s 68 2.791759 5 Li pz - 124 -2.614403 7 Li px 123 -2.581882 7 Li s + 127 11.123389 7 Li s 123 5.798214 7 Li s + 98 -5.319440 6 Li s 52 -5.223286 4 H s + 69 -3.252297 5 Li s 124 3.156645 7 Li px + 125 -2.992954 7 Li py 53 -2.946413 4 H s + 94 -2.772841 6 Li s 10 -2.551237 1 Li s - Vector 73 Occ=0.000000D+00 E= 3.776007D-01 - MO Center= 5.0D-06, -1.7D-06, 3.2D-06, r^2= 9.1D+00 + Vector 73 Occ=0.000000D+00 E= 3.775834D-01 + MO Center= -2.9D-06, 3.2D-06, 1.8D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.166919 1 Li dzz 88 1.166890 5 Li dzz - 117 1.166937 6 Li dzz 146 1.166925 7 Li dzz - 27 -1.002868 1 Li dyy 86 -1.002822 5 Li dyy - 115 -1.002866 6 Li dyy 144 -1.002858 7 Li dyy - 9 0.577609 1 Li pz 68 0.577542 5 Li pz + 27 1.257975 1 Li dyy 86 1.257989 5 Li dyy + 115 1.257975 6 Li dyy 144 1.258000 7 Li dyy + 29 -0.763790 1 Li dzz 88 -0.763812 5 Li dzz + 117 -0.763819 6 Li dzz 146 -0.763810 7 Li dzz + 8 0.628398 1 Li py 67 -0.628455 5 Li py - Vector 74 Occ=0.000000D+00 E= 3.776007D-01 - MO Center= 4.7D-06, 5.6D-06, 1.2D-06, r^2= 9.1D+00 + Vector 74 Occ=0.000000D+00 E= 3.775834D-01 + MO Center= -1.1D-06, 4.3D-06, -3.1D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.252693 1 Li dxx 83 1.252740 5 Li dxx - 112 1.252730 6 Li dxx 141 1.252710 7 Li dxx - 27 -0.768417 1 Li dyy 86 -0.768474 5 Li dyy - 115 -0.768430 6 Li dyy 144 -0.768451 7 Li dyy - 7 0.620054 1 Li px 66 -0.620121 5 Li px + 24 1.167296 1 Li dxx 83 1.167289 5 Li dxx + 112 1.167269 6 Li dxx 141 1.167277 7 Li dxx + 29 -1.011642 1 Li dzz 88 -1.011611 5 Li dzz + 117 -1.011605 6 Li dzz 146 -1.011587 7 Li dzz + 7 0.583153 1 Li px 66 -0.583069 5 Li px - Vector 75 Occ=0.000000D+00 E= 3.955935D-01 - MO Center= 6.0D-01, 3.4D-01, 3.5D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 3.949873D-01 + MO Center= -3.5D-01, 6.1D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 10.710252 8 H s 10 9.854880 1 Li s - 52 -5.937015 4 H s 127 -5.463010 7 Li s - 150 -3.712228 8 H s 124 -3.258550 7 Li px - 68 -3.048020 5 Li pz 96 -3.036436 6 Li py - 32 -2.482061 2 H s 42 -2.291228 3 H s + 42 10.696277 3 H s 98 9.714948 6 Li s + 149 -6.073631 8 H s 10 -5.516394 1 Li s + 43 -3.705133 3 H s 8 -3.262498 1 Li py + 66 3.068098 5 Li px 126 3.019327 7 Li pz + 32 -2.731300 2 H s 69 -2.480713 5 Li s - Vector 76 Occ=0.000000D+00 E= 3.955946D-01 - MO Center= 9.6D-02, -4.1D-01, -2.8D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 3.949881D-01 + MO Center= 7.9D-02, 4.0D-02, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 9.242744 4 H s 127 8.505306 7 Li s - 32 -6.502366 2 H s 69 -5.983693 5 Li s - 42 -5.236739 3 H s 98 -4.818953 6 Li s - 53 -3.203693 4 H s 67 2.895928 5 Li py - 97 2.818904 6 Li pz 149 2.496334 8 H s + 149 8.935181 8 H s 10 8.115858 1 Li s + 32 -8.137838 2 H s 69 -7.391656 5 Li s + 52 -3.223062 4 H s 150 -3.095140 8 H s + 127 -2.927586 7 Li s 68 -2.903406 5 Li pz + 33 2.819017 2 H s 9 2.732907 1 Li pz - Vector 77 Occ=0.000000D+00 E= 3.955953D-01 - MO Center= -7.0D-01, 6.8D-02, -7.0D-02, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.949887D-01 + MO Center= 2.8D-01, -6.5D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 9.399433 3 H s 98 8.649890 6 Li s - 32 -8.519430 2 H s 69 -7.840125 5 Li s - 43 -3.258101 3 H s 66 3.061187 5 Li px - 33 2.953074 2 H s 95 -2.876777 6 Li px - 126 2.578295 7 Li pz 8 -2.560041 1 Li py + 52 10.381810 4 H s 127 9.430561 7 Li s + 32 -6.932938 2 H s 69 -6.297507 5 Li s + 53 -3.596469 4 H s 67 3.226778 5 Li py + 7 -2.954202 1 Li px 97 2.894066 6 Li pz + 125 -2.489257 7 Li py 33 2.401623 2 H s - Vector 78 Occ=0.000000D+00 E= 4.379640D-01 - MO Center= -1.0D-05, -7.3D-06, 1.2D-05, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 4.369187D-01 + MO Center= -9.2D-06, -1.0D-05, -5.9D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.147001 1 Li s 65 3.146929 5 Li s - 94 3.147003 6 Li s 123 3.147010 7 Li s - 24 -1.531139 1 Li dxx 27 -1.531140 1 Li dyy - 29 -1.531138 1 Li dzz 83 -1.531129 5 Li dxx - 86 -1.531129 5 Li dyy 88 -1.531128 5 Li dzz + 6 3.154523 1 Li s 65 3.154452 5 Li s + 94 3.154472 6 Li s 123 3.154467 7 Li s + 24 -1.534492 1 Li dxx 27 -1.534492 1 Li dyy + 29 -1.534495 1 Li dzz 83 -1.534478 5 Li dxx + 86 -1.534476 5 Li dyy 88 -1.534480 5 Li dzz - Vector 79 Occ=0.000000D+00 E= 4.571474D-01 - MO Center= 1.5D-06, -3.9D-06, 1.8D-06, r^2= 9.5D+00 + Vector 79 Occ=0.000000D+00 E= 4.564426D-01 + MO Center= -4.7D-06, -6.2D-06, -2.3D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.530984 1 Li px 66 -1.530965 5 Li px - 95 -1.531002 6 Li px 124 1.530961 7 Li px - 24 1.278201 1 Li dxx 83 1.278189 5 Li dxx - 112 1.278191 6 Li dxx 141 1.278189 7 Li dxx - 8 -0.941126 1 Li py 67 0.941124 5 Li py + 7 1.454170 1 Li px 66 -1.454138 5 Li px + 95 -1.454165 6 Li px 124 1.454132 7 Li px + 24 1.214606 1 Li dxx 83 1.214609 5 Li dxx + 112 1.214595 6 Li dxx 141 1.214594 7 Li dxx + 9 -1.194194 1 Li pz 68 -1.194171 5 Li pz - Vector 80 Occ=0.000000D+00 E= 4.571474D-01 - MO Center= -5.6D-06, -2.2D-06, 1.3D-06, r^2= 9.5D+00 + Vector 80 Occ=0.000000D+00 E= 4.564426D-01 + MO Center= -4.6D-07, 3.3D-06, 1.5D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.427279 1 Li pz 68 1.427257 5 Li pz - 97 -1.427267 6 Li pz 126 -1.427283 7 Li pz - 8 -1.224470 1 Li py 67 1.224449 5 Li py - 96 -1.224451 6 Li py 125 1.224470 7 Li py - 29 1.191619 1 Li dzz 88 1.191605 5 Li dzz + 8 1.529011 1 Li py 67 -1.529022 5 Li py + 96 1.529014 6 Li py 125 -1.529019 7 Li py + 27 1.277129 1 Li dyy 86 1.277129 5 Li dyy + 115 1.277139 6 Li dyy 144 1.277136 7 Li dyy + 9 -0.989656 1 Li pz 68 -0.989645 5 Li pz - Vector 81 Occ=0.000000D+00 E= 4.851535D-01 - MO Center= -6.2D-02, 7.4D-02, -7.7D-02, r^2= 7.7D+00 + Vector 81 Occ=0.000000D+00 E= 4.848816D-01 + MO Center= 3.4D-02, 3.2D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.707535 6 Li s 98 2.348188 6 Li s - 123 -1.840683 7 Li s 6 -1.732416 1 Li s - 66 -1.493903 5 Li px 7 -1.337492 1 Li px - 124 -1.331574 7 Li px 8 1.286851 1 Li py - 87 1.257085 5 Li dyz 126 -1.249384 7 Li pz + 6 4.397336 1 Li s 65 -3.222942 5 Li s + 10 2.168051 1 Li s 69 -1.588959 5 Li s + 96 1.591568 6 Li py 125 1.526685 7 Li py + 124 1.502046 7 Li px 95 1.437158 6 Li px + 67 1.388265 5 Li py 8 1.323394 1 Li py - Vector 82 Occ=0.000000D+00 E= 4.851539D-01 - MO Center= 1.1D-01, -3.5D-03, -3.2D-03, r^2= 7.7D+00 + Vector 82 Occ=0.000000D+00 E= 4.848818D-01 + MO Center= -9.0D-03, -5.7D-02, 2.4D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -3.918591 7 Li s 6 3.799162 1 Li s - 127 -1.954872 7 Li s 10 1.895373 1 Li s - 68 1.593318 5 Li pz 97 1.599853 6 Li pz - 67 1.499744 5 Li py 96 1.493222 6 Li py - 9 1.397212 1 Li pz 126 1.390683 7 Li pz + 65 3.499662 5 Li s 123 -3.272572 7 Li s + 94 -2.045499 6 Li s 9 2.013243 1 Li pz + 97 2.000675 6 Li pz 126 1.932889 7 Li pz + 68 1.920334 5 Li pz 6 1.818394 1 Li s + 69 1.725512 5 Li s 127 -1.613564 7 Li s - Vector 83 Occ=0.000000D+00 E= 4.851541D-01 - MO Center= -4.6D-02, -7.1D-02, 8.0D-02, r^2= 7.7D+00 + Vector 83 Occ=0.000000D+00 E= 4.848820D-01 + MO Center= -2.5D-02, 2.5D-02, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 4.588003 5 Li s 69 2.288920 5 Li s - 6 -2.223400 1 Li s 123 -1.906547 7 Li s - 95 -1.680172 6 Li px 124 -1.551142 7 Li px - 7 -1.533884 1 Li px 66 -1.404854 5 Li px - 116 1.378995 6 Li dyz 125 -1.178683 7 Li py + 94 4.294619 6 Li s 123 -3.407490 7 Li s + 98 2.117585 6 Li s 127 -1.680216 7 Li s + 8 1.556671 1 Li py 66 -1.553599 5 Li px + 7 -1.504569 1 Li px 67 1.507665 5 Li py + 124 -1.340560 7 Li px 125 1.344162 7 Li py - Vector 84 Occ=0.000000D+00 E= 5.243277D-01 - MO Center= -4.1D-01, -3.6D-01, -2.1D-01, r^2= 8.7D+00 + Vector 84 Occ=0.000000D+00 E= 5.235717D-01 + MO Center= -3.0D-01, -4.8D-01, -3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.652140 1 Li s 149 -5.646576 8 H s - 127 -5.482805 7 Li s 98 -4.783486 6 Li s - 7 -3.644707 1 Li px 8 -3.635399 1 Li py - 9 -3.576680 1 Li pz 24 -3.140441 1 Li dxx - 27 -3.102925 1 Li dyy 150 2.959542 8 H s + 10 11.043795 1 Li s 149 -5.830347 8 H s + 98 -5.626137 6 Li s 8 -3.788891 1 Li py + 7 -3.745131 1 Li px 9 -3.750691 1 Li pz + 27 -3.260094 1 Li dyy 29 -3.113095 1 Li dzz + 24 -3.091720 1 Li dxx 150 3.005530 8 H s + + Vector 85 Occ=0.000000D+00 E= 5.235730D-01 + MO Center= 4.2D-01, -8.7D-02, 1.9D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 9.631726 6 Li s 69 -7.216076 5 Li s + 42 -5.084783 3 H s 127 -4.418379 7 Li s + 32 3.809514 2 H s 95 3.336811 6 Li px + 97 3.297513 6 Li pz 96 -3.207335 6 Li py + 112 -2.968011 6 Li dxx 117 -2.816795 6 Li dzz + + Vector 86 Occ=0.000000D+00 E= 5.235737D-01 + MO Center= -1.1D-01, 5.7D-01, 1.3D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 10.022274 7 Li s 69 -8.109275 5 Li s + 52 -5.291138 4 H s 32 4.281102 2 H s + 125 3.480628 7 Li py 124 -3.374479 7 Li px + 126 3.385892 7 Li pz 144 -3.120856 7 Li dyy + 67 -2.864805 5 Li py 146 -2.756233 7 Li dzz + + Vector 87 Occ=0.000000D+00 E= 5.668221D-01 + MO Center= -5.4D-02, 3.8D-01, -5.2D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.434408 3 H s 149 -2.988190 8 H s + 43 2.965428 3 H s 8 -2.591887 1 Li py + 150 -2.580274 8 H s 96 2.534157 6 Li py + 27 -2.335337 1 Li dyy 115 2.251813 6 Li dyy + 66 1.683899 5 Li px 126 1.650732 7 Li pz + + Vector 88 Occ=0.000000D+00 E= 5.668226D-01 + MO Center= -9.2D-02, -2.5D-02, 1.9D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.068431 2 H s 33 2.649347 2 H s + 149 -2.499866 8 H s 9 -2.258860 1 Li pz + 68 2.185316 5 Li pz 150 -2.158494 8 H s + 29 -2.041682 1 Li dzz 95 2.046888 6 Li px + 88 1.935253 5 Li dzz 66 -1.891339 5 Li px + + Vector 89 Occ=0.000000D+00 E= 5.668234D-01 + MO Center= 1.5D-01, -3.6D-01, -1.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.729570 4 H s 53 3.220076 4 H s + 67 2.557671 5 Li py 32 -2.476560 2 H s + 125 -2.395579 7 Li py 86 -2.333501 5 Li dyy + 33 -2.138208 2 H s 144 2.098938 7 Li dyy + 7 -1.952122 1 Li px 97 1.925912 6 Li pz + + Vector 90 Occ=0.000000D+00 E= 5.942405D-01 + MO Center= -2.9D-01, 7.1D-02, -1.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.844399 1 Li px 124 -3.844285 7 Li px + 9 -3.055751 1 Li pz 68 3.055870 5 Li pz + 28 -2.836366 1 Li dyz 145 2.836381 7 Li dyz + 25 2.254589 1 Li dxy 84 -2.254557 5 Li dxy + 67 1.999860 5 Li py 125 -1.999968 7 Li py + + Vector 91 Occ=0.000000D+00 E= 5.942405D-01 + MO Center= 6.4D-02, -3.3D-01, -8.3D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.998683 1 Li py 96 -3.998749 6 Li py + 26 -2.950252 1 Li dxz 114 2.950236 6 Li dxz + 9 -2.689400 1 Li pz 68 2.689313 5 Li pz + 66 2.182697 5 Li px 95 -2.182657 6 Li px + 25 1.984230 1 Li dxy 84 -1.984217 5 Li dxy + + Vector 92 Occ=0.000000D+00 E= 5.942405D-01 + MO Center= 2.2D-01, 2.6D-01, 2.1D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -3.517151 5 Li py 125 3.517319 7 Li py + 66 3.278606 5 Li px 95 -3.278454 6 Li px + 97 3.150967 6 Li pz 126 -3.150745 7 Li pz + 85 2.595082 5 Li dxz 143 -2.595019 7 Li dxz + 87 -2.418857 5 Li dyz 116 2.418920 6 Li dyz + + Vector 93 Occ=0.000000D+00 E= 5.955256D-01 + MO Center= -3.0D-06, 6.5D-06, 1.6D-06, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.864580 2 H s 43 8.864600 3 H s + 53 8.864569 4 H s 150 8.864584 8 H s + 10 -5.910190 1 Li s 69 -5.910385 5 Li s + 98 -5.910342 6 Li s 127 -5.910417 7 Li s + 32 -4.522778 2 H s 42 -4.522736 3 H s + + Vector 94 Occ=0.000000D+00 E= 6.657849D-01 + MO Center= -3.1D-01, -4.9D-01, -4.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.988684 1 Li s 7 6.220254 1 Li px + 9 5.799020 1 Li pz 8 5.663438 1 Li py + 94 -5.583852 6 Li s 65 -4.650951 5 Li s + 95 3.692081 6 Li px 66 3.324042 5 Li px + 97 3.270943 6 Li pz 67 2.767026 5 Li py + + Vector 95 Occ=0.000000D+00 E= 6.657871D-01 + MO Center= 6.4D-01, 9.2D-03, -1.0D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.048982 5 Li s 94 -9.898985 6 Li s + 67 -5.498868 5 Li py 96 -5.439709 6 Li py + 68 5.334549 5 Li pz 97 5.275238 6 Li pz + 66 -3.988291 5 Li px 95 3.885502 6 Li px + 87 -2.543728 5 Li dyz 116 2.531885 6 Li dyz + + Vector 96 Occ=0.000000D+00 E= 6.657901D-01 + MO Center= -3.4D-01, 4.8D-01, 4.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.099837 7 Li s 124 6.192062 7 Li px + 126 -5.876277 7 Li pz 125 -5.778339 7 Li py + 65 -5.206152 5 Li s 94 -4.532930 6 Li s + 66 3.471128 5 Li px 95 3.205221 6 Li px + 68 -3.155174 5 Li pz 96 -2.791592 6 Li py + + Vector 97 Occ=0.000000D+00 E= 9.599829D-01 + MO Center= 2.2D-03, 2.7D-02, -2.2D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.309450 1 Li py 96 -1.309433 6 Li py + 27 0.888838 1 Li dyy 115 -0.888808 6 Li dyy + 7 -0.711955 1 Li px 124 0.711981 7 Li px + 97 -0.705663 6 Li pz 126 0.705661 7 Li pz + 66 0.603764 5 Li px 95 -0.603762 6 Li px + + Vector 98 Occ=0.000000D+00 E= 9.599829D-01 + MO Center= 1.6D-02, -2.0D-02, 1.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.130213 5 Li py 125 -1.130203 7 Li py + 9 -1.056914 1 Li pz 68 1.056897 5 Li pz + 7 1.012638 1 Li px 124 -1.012662 7 Li px + 86 -0.767185 5 Li dyy 144 0.767150 7 Li dyy + 29 -0.717425 1 Li dzz 88 0.717388 5 Li dzz + + Vector 99 Occ=0.000000D+00 E= 9.599830D-01 + MO Center= -1.8D-02, -6.9D-03, -1.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.162163 5 Li px 95 -1.162155 6 Li px + 97 1.099412 6 Li pz 126 -1.099436 7 Li pz + 83 -0.788844 5 Li dxx 112 0.788861 6 Li dxx + 117 -0.746256 6 Li dzz 146 0.746283 7 Li dzz + 67 -0.665657 5 Li py 125 0.665650 7 Li py + + Vector 100 Occ=0.000000D+00 E= 9.645044D-01 + MO Center= -3.4D-07, 2.3D-06, 2.5D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.696157 1 Li s 65 3.696091 5 Li s + 94 3.696097 6 Li s 123 3.696090 7 Li s + 24 -1.547845 1 Li dxx 27 -1.547826 1 Li dyy + 29 -1.547829 1 Li dzz 83 -1.547843 5 Li dxx + 86 -1.547821 5 Li dyy 88 -1.547836 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.974928D-01 + MO Center= -1.6D-01, 1.2D-01, -1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.117169 6 Li s 42 5.596194 3 H s + 94 3.155896 6 Li s 69 -2.614732 5 Li s + 32 -2.392035 2 H s 127 -2.095885 7 Li s + 52 -1.917357 4 H s 43 -1.583170 3 H s + 10 -1.406605 1 Li s 65 -1.348951 5 Li s + + Vector 102 Occ=0.000000D+00 E= 9.974931D-01 + MO Center= 3.2D-02, 3.7D-02, 2.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.388620 1 Li s 149 4.929666 8 H s + 69 -4.586625 5 Li s 32 -4.195976 2 H s + 6 2.780013 1 Li s 65 -2.366284 5 Li s + 9 1.484235 1 Li pz 68 -1.485524 5 Li pz + 150 -1.394615 8 H s 33 1.187054 2 H s + + Vector 103 Occ=0.000000D+00 E= 9.974932D-01 + MO Center= 1.3D-01, -1.6D-01, -7.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.794475 7 Li s 52 5.300891 4 H s + 69 -3.177645 5 Li s 123 2.989439 7 Li s + 32 -2.907001 2 H s 10 -2.637358 1 Li s + 149 -2.412720 8 H s 65 -1.639398 5 Li s + 53 -1.499656 4 H s 6 -1.360644 1 Li s + + Vector 104 Occ=0.000000D+00 E= 1.005710D+00 + MO Center= 4.0D-07, 2.1D-07, 5.0D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.639934 1 Li dxz 79 -0.639935 5 Li dxz + 108 0.639933 6 Li dxz 137 -0.639935 7 Li dxz + 27 0.602043 1 Li dyy 86 0.602051 5 Li dyy + 115 0.602049 6 Li dyy 144 0.602050 7 Li dyy + 26 -0.491086 1 Li dxz 85 0.491087 5 Li dxz + + Vector 105 Occ=0.000000D+00 E= 1.005710D+00 + MO Center= 5.6D-07, 3.2D-07, 7.5D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.566729 1 Li dxy 78 0.566726 5 Li dxy + 107 -0.566731 6 Li dxy 136 -0.566731 7 Li dxy + 22 -0.541668 1 Li dyz 81 0.541672 5 Li dyz + 110 0.541668 6 Li dyz 139 -0.541668 7 Li dyz + 29 0.533167 1 Li dzz 88 0.533174 5 Li dzz + + Vector 106 Occ=0.000000D+00 E= 1.108695D+00 + MO Center= -2.9D-07, -3.2D-07, -6.3D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.605651 1 Li dzz 88 0.605647 5 Li dzz + 117 0.605648 6 Li dzz 146 0.605647 7 Li dzz + 9 0.543983 1 Li pz 68 0.543981 5 Li pz + 97 -0.543980 6 Li pz 126 -0.543978 7 Li pz + 24 -0.455997 1 Li dxx 83 -0.455998 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 1.108695D+00 + MO Center= 6.3D-08, -3.8D-07, 5.8D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.612941 1 Li dyy 86 0.612943 5 Li dyy + 115 0.612941 6 Li dyy 144 0.612941 7 Li dyy + 8 0.550530 1 Li py 67 -0.550538 5 Li py + 96 0.550528 6 Li py 125 -0.550529 7 Li py + 24 -0.436071 1 Li dxx 83 -0.436071 5 Li dxx + + Vector 108 Occ=0.000000D+00 E= 1.125975D+00 + MO Center= -3.2D-02, -3.2D-02, -4.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 1.806226 8 H s 149 -1.001716 8 H s + 6 -0.939046 1 Li s 33 -0.854241 2 H s + 10 0.775807 1 Li s 26 -0.623092 1 Li dxz + 28 -0.623045 1 Li dyz 108 0.603542 6 Li dxz + 139 0.603500 7 Li dyz 85 -0.564332 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 1.125975D+00 + MO Center= 3.6D-02, 2.7D-02, -1.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.610582 2 H s 43 -1.032355 3 H s + 32 -0.893211 2 H s 53 -0.845164 4 H s + 65 -0.837360 5 Li s 84 -0.821468 5 Li dxy + 113 -0.785778 6 Li dxy 142 -0.774227 7 Li dxy + 19 0.769925 1 Li dxy 25 -0.738537 1 Li dxy + + Vector 110 Occ=0.000000D+00 E= 1.125975D+00 + MO Center= -4.2D-03, 4.5D-03, 5.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.546954 4 H s 43 1.428871 3 H s + 52 0.857919 4 H s 123 0.804281 7 Li s + 42 -0.792438 3 H s 94 -0.742873 6 Li s + 145 0.683979 7 Li dyz 116 0.676692 6 Li dyz + 127 -0.664454 7 Li s 143 -0.651431 7 Li dxz + + Vector 111 Occ=0.000000D+00 E= 1.266102D+00 + MO Center= -2.4D-02, 3.5D-02, -6.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.689219 6 Li s 42 -2.305803 3 H s + 127 -1.781450 7 Li s 52 1.527452 4 H s + 43 0.928063 3 H s 10 -0.870633 1 Li s + 94 0.839630 6 Li s 116 -0.842095 6 Li dyz + 114 0.761505 6 Li dxz 149 0.746497 8 H s + + Vector 112 Occ=0.000000D+00 E= 1.266102D+00 + MO Center= 1.2D-02, -4.2D-02, -3.4D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.189722 7 Li s 69 -1.931317 5 Li s + 52 -1.877503 4 H s 32 1.655956 2 H s + 10 -1.270841 1 Li s 149 1.089633 8 H s + 98 1.012422 6 Li s 42 -0.868094 3 H s + 142 -0.786495 7 Li dxy 53 0.755679 4 H s + + Vector 113 Occ=0.000000D+00 E= 1.266102D+00 + MO Center= 1.2D-02, 7.7D-03, 7.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.449630 1 Li s 69 -2.154587 5 Li s + 149 -2.100352 8 H s 32 1.847398 2 H s + 150 0.845370 8 H s 26 0.803366 1 Li dxz + 6 0.764797 1 Li s 33 -0.743558 2 H s + 85 0.739112 5 Li dxz 28 0.708785 1 Li dyz + + Vector 114 Occ=0.000000D+00 E= 1.335879D+00 + MO Center= -5.8D-07, 2.8D-06, 2.0D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.374990 2 H s 43 3.374987 3 H s + 53 3.374984 4 H s 150 3.374991 8 H s + 32 -3.013708 2 H s 42 -3.013704 3 H s + 52 -3.013707 4 H s 149 -3.013706 8 H s + 6 1.974239 1 Li s 65 1.974297 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.368513D+00 + MO Center= -1.5D-01, -1.0D-01, 5.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.608244 1 Li px 124 -1.608240 7 Li px + 8 -1.429657 1 Li py 96 1.429656 6 Li py + 28 -1.013931 1 Li dyz 145 1.013934 7 Li dyz + 97 0.925211 6 Li pz 126 -0.925219 7 Li pz + 26 0.901339 1 Li dxz 114 -0.901336 6 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.368513D+00 + MO Center= 1.5D-02, -1.9D-02, -2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.754987 1 Li pz 68 -1.754980 5 Li pz + 25 -1.106444 1 Li dxy 84 1.106451 5 Li dxy + 8 -1.036346 1 Li py 96 1.036353 6 Li py + 19 0.900350 1 Li dxy 78 -0.900354 5 Li dxy + 67 -0.887874 5 Li py 125 0.887863 7 Li py + + Vector 117 Occ=0.000000D+00 E= 1.368513D+00 + MO Center= 1.4D-01, 1.2D-01, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.494987 6 Li pz 126 -1.494986 7 Li pz + 66 1.453716 5 Li px 95 -1.453709 6 Li px + 67 -1.365573 5 Li py 125 1.365574 7 Li py + 113 -0.942524 6 Li dxy 142 0.942524 7 Li dxy + 87 -0.916501 5 Li dyz 116 0.916505 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.401340D+00 + MO Center= 5.8D-07, 6.3D-07, 1.9D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.589676 2 H py 48 0.589681 3 H py + 58 -0.589677 4 H py 155 0.589680 8 H py + 21 0.567172 1 Li dyy 80 0.567181 5 Li dyy + 109 0.567195 6 Li dyy 138 0.567198 7 Li dyy + 8 0.338400 1 Li py 67 -0.338389 5 Li py + + Vector 119 Occ=0.000000D+00 E= 1.401340D+00 + MO Center= 1.7D-07, -1.7D-07, -3.1D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.524136 2 H pz 49 0.524149 3 H pz + 59 0.524152 4 H pz 156 -0.524134 8 H pz + 23 -0.504159 1 Li dzz 82 -0.504162 5 Li dzz + 111 -0.504130 6 Li dzz 140 -0.504150 7 Li dzz + 37 -0.497205 2 H px 47 -0.497211 3 H px + + Vector 120 Occ=0.000000D+00 E= 1.404598D+00 + MO Center= 9.2D-02, 8.0D-02, -4.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.586750 5 Li s 6 -7.851595 1 Li s + 69 3.632753 5 Li s 10 -2.975252 1 Li s + 88 -2.198026 5 Li dzz 29 1.945703 1 Li dzz + 83 -1.904891 5 Li dxx 86 -1.847201 5 Li dyy + 32 -1.591968 2 H s 24 1.492572 1 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.404598D+00 + MO Center= 9.4D-02, -2.7D-01, 3.3D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 8.628507 6 Li s 6 -7.207151 1 Li s + 65 -4.481463 5 Li s 98 3.269647 6 Li s + 123 3.060101 7 Li s 10 -2.731068 1 Li s + 115 -1.984789 6 Li dyy 112 -1.859127 6 Li dxx + 27 1.778105 1 Li dyy 69 -1.698177 5 Li s + + Vector 122 Occ=0.000000D+00 E= 1.404598D+00 + MO Center= -1.9D-01, 1.9D-01, 3.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.366317 7 Li s 94 -6.340351 6 Li s + 127 3.928203 7 Li s 98 -2.402602 6 Li s + 146 -2.277659 7 Li dzz 65 -2.211770 5 Li s + 144 -2.087320 7 Li dyy 141 -2.068990 7 Li dxx + 6 -1.814091 1 Li s 52 -1.721402 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.511171D+00 + MO Center= -2.0D-01, 1.1D-01, -2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.122484 1 Li pz 68 1.122475 5 Li pz + 7 1.066445 1 Li px 124 -1.066438 7 Li px + 25 0.949508 1 Li dxy 84 -0.949511 5 Li dxy + 28 -0.902107 1 Li dyz 145 0.902106 7 Li dyz + 67 0.742550 5 Li py 125 -0.742547 7 Li py + + Vector 124 Occ=0.000000D+00 E= 1.511171D+00 + MO Center= -4.9D-03, -3.3D-01, 4.3D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.262648 1 Li py 96 -1.262651 6 Li py + 26 -1.068079 1 Li dxz 114 1.068076 6 Li dxz + 21 -0.732292 1 Li dyy 109 0.732271 6 Li dyy + 7 -0.679207 1 Li px 124 0.679200 7 Li px + 66 0.661430 5 Li px 95 -0.661427 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.511171D+00 + MO Center= 2.1D-01, 2.1D-01, 2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.064964 6 Li pz 126 -1.064962 7 Li pz + 67 -1.021310 5 Li py 125 1.021310 7 Li py + 66 1.009302 5 Li px 95 -1.009297 6 Li px + 113 -0.900851 6 Li dxy 142 0.900850 7 Li dxy + 85 0.863926 5 Li dxz 143 -0.863926 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.543753D+00 + MO Center= -1.2D-05, -2.4D-05, -1.1D-05, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.738873 1 Li s 65 13.738220 5 Li s + 94 13.738457 6 Li s 123 13.738261 7 Li s + 24 -4.663450 1 Li dxx 27 -4.663448 1 Li dyy + 29 -4.663452 1 Li dzz 83 -4.663215 5 Li dxx + 86 -4.663222 5 Li dyy 88 -4.663204 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.554362D+00 + MO Center= 5.2D-02, 3.6D-01, 5.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.220819 1 Li s 94 -7.122918 6 Li s + 27 -3.321668 1 Li dyy 115 2.997116 6 Li dyy + 24 -2.946632 1 Li dxx 29 -2.932936 1 Li dzz + 112 2.494464 6 Li dxx 117 2.480768 6 Li dzz + 150 -1.598149 8 H s 23 -1.486822 1 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.554362D+00 + MO Center= 4.0D-02, -8.1D-03, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 6.735451 7 Li s 94 -6.118327 6 Li s + 6 -4.548171 1 Li s 65 3.932006 5 Li s + 146 -2.737929 7 Li dzz 141 -2.646707 7 Li dxx + 117 2.555468 6 Li dzz 112 2.392600 6 Li dxx + 144 -2.154058 7 Li dyy 24 2.000068 1 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.554362D+00 + MO Center= -9.2D-02, -3.5D-01, 9.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.577112 5 Li s 123 -6.587827 7 Li s + 86 -3.416631 5 Li dyy 83 -3.093185 5 Li dxx + 88 -3.090179 5 Li dzz 144 2.828540 7 Li dyy + 141 2.273988 7 Li dxx 146 2.270981 7 Li dzz + 33 -1.667472 2 H s 82 -1.508252 5 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.658770D+00 + MO Center= -1.8D-05, -9.0D-05, -6.9D-05, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.327907 1 Li s 65 10.324692 5 Li s + 94 10.325324 6 Li s 123 10.323159 7 Li s + 24 -3.597512 1 Li dxx 27 -3.597511 1 Li dyy + 29 -3.597510 1 Li dzz 83 -3.595809 5 Li dxx + 86 -3.595807 5 Li dyy 88 -3.595807 5 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.666998D+00 + MO Center= -4.2D-01, -6.8D-01, -4.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.372551 1 Li s 24 -7.694496 1 Li dxx + 27 -7.702881 1 Li dyy 29 -7.696605 1 Li dzz + 94 -7.307400 6 Li s 65 -4.078638 5 Li s + 115 3.936554 6 Li dyy 112 3.900706 6 Li dxx + 117 3.902816 6 Li dzz 2 -3.780459 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.667000D+00 + MO Center= 6.9D-01, -8.2D-02, 1.5D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.296461 6 Li s 65 -10.562217 5 Li s + 112 -6.598506 6 Li dxx 115 -6.573332 6 Li dyy + 117 -6.586007 6 Li dzz 83 5.673832 5 Li dxx + 86 5.641916 5 Li dyy 88 5.654599 5 Li dzz + 123 -4.131577 7 Li s 96 -3.289157 6 Li py + + Vector 133 Occ=0.000000D+00 E= 1.667001D+00 + MO Center= -2.7D-01, 7.6D-01, 3.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 13.718038 7 Li s 65 -9.273148 5 Li s + 141 -7.340755 7 Li dxx 144 -7.356151 7 Li dyy + 146 -7.344146 7 Li dzz 86 4.987400 5 Li dyy + 83 4.954740 5 Li dxx 88 4.958133 5 Li dzz + 119 -3.607724 7 Li s 124 -3.467180 7 Li px + + Vector 134 Occ=0.000000D+00 E= 2.962120D+00 + MO Center= 2.4D-06, -1.3D-08, -1.3D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.442450 2 H s 43 2.442463 3 H s + 53 2.442466 4 H s 150 2.442452 8 H s + 10 -1.836818 1 Li s 69 -1.836822 5 Li s + 98 -1.836829 6 Li s 127 -1.836839 7 Li s + 6 1.666994 1 Li s 65 1.666997 5 Li s + + Vector 135 Occ=0.000000D+00 E= 2.992609D+00 + MO Center= -1.0D-02, 1.1D-02, -8.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.193580 3 H s 51 -2.165515 4 H s + 42 -1.855661 3 H s 52 1.831919 4 H s + 40 -1.223150 3 H s 50 1.207501 4 H s + 43 1.159950 3 H s 53 -1.145103 4 H s + 94 -0.567225 6 Li s 123 0.559969 7 Li s + + Vector 136 Occ=0.000000D+00 E= 2.992609D+00 + MO Center= 2.5D-03, -1.9D-02, -1.4D-05, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.556991 2 H s 51 -1.561512 4 H s + 41 -1.522904 3 H s 148 1.527473 8 H s + 32 -1.317137 2 H s 52 1.320963 4 H s + 42 1.288302 3 H s 149 -1.292166 8 H s + 30 -0.868185 2 H s 50 0.870706 4 H s + + Vector 137 Occ=0.000000D+00 E= 2.992609D+00 + MO Center= 7.9D-03, 7.3D-03, 8.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -2.189505 8 H s 31 2.169672 2 H s + 149 1.852214 8 H s 32 -1.835436 2 H s + 147 1.220878 8 H s 30 -1.209819 2 H s + 150 -1.157789 8 H s 33 1.147304 2 H s + 6 0.566172 1 Li s 65 -0.561042 5 Li s + + Vector 138 Occ=0.000000D+00 E= 4.114543D+00 + MO Center= 1.1D-01, 1.0D-01, -4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.641472 3 H pz 56 -0.641472 4 H pz + 97 0.537442 6 Li pz 126 -0.537442 7 Li pz + 49 -0.506378 3 H pz 59 0.506378 4 H pz + 54 -0.396207 4 H px 151 0.396206 8 H px + 45 0.389966 3 H py 152 -0.389965 8 H py + + Vector 139 Occ=0.000000D+00 E= 4.114543D+00 + MO Center= -1.3D-01, -8.2D-02, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.515280 2 H px 44 -0.515280 3 H px + 35 -0.493538 2 H py 55 0.493538 4 H py + 66 0.431716 5 Li px 95 -0.431715 6 Li px + 45 -0.413221 3 H py 67 -0.413499 5 Li py + 125 0.413499 7 Li py 152 0.413220 8 H py + + Vector 140 Occ=0.000000D+00 E= 4.114543D+00 + MO Center= 2.1D-02, -2.2D-02, 4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.649216 2 H pz 153 -0.649217 8 H pz + 9 -0.543931 1 Li pz 68 0.543932 5 Li pz + 39 -0.512492 2 H pz 156 0.512492 8 H pz + 35 0.343889 2 H py 55 -0.343889 4 H py + 13 0.339840 1 Li pz 72 -0.339840 5 Li pz + + Vector 141 Occ=0.000000D+00 E= 4.162864D+00 + MO Center= -1.4D-01, -4.5D-01, -1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.713894 1 Li s 10 -1.404162 1 Li s + 94 -1.249479 6 Li s 149 -1.175895 8 H s + 98 1.023669 6 Li s 27 -0.995845 1 Li dyy + 24 -0.862592 1 Li dxx 29 -0.863976 1 Li dzz + 42 0.857258 3 H s 115 0.830640 6 Li dyy + + Vector 142 Occ=0.000000D+00 E= 4.162864D+00 + MO Center= 3.1D-01, 2.1D-02, -5.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.450008 5 Li s 94 -1.315650 6 Li s + 69 -1.187962 5 Li s 98 1.077886 6 Li s + 32 -0.994841 2 H s 42 0.902661 3 H s + 83 -0.876210 5 Li dxx 112 0.828415 6 Li dxx + 88 -0.794063 5 Li dzz 117 0.711252 6 Li dzz + + Vector 143 Occ=0.000000D+00 E= 4.162864D+00 + MO Center= -1.7D-01, 4.3D-01, 2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.760658 7 Li s 127 -1.442479 7 Li s + 52 -1.207980 4 H s 65 -1.138404 5 Li s + 144 -1.004105 7 Li dyy 69 0.932675 5 Li s + 146 -0.908332 7 Li dzz 141 -0.884270 7 Li dxx + 32 0.781056 2 H s 86 0.782749 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 4.192896D+00 + MO Center= -8.4D-08, 4.4D-08, 6.7D-08, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.534451 2 H px 44 0.534451 3 H px + 54 -0.534451 4 H px 151 -0.534451 8 H px + 37 -0.495530 2 H px 47 -0.495530 3 H px + 57 0.495529 4 H px 154 0.495530 8 H px + 7 0.402266 1 Li px 66 -0.402264 5 Li px + + Vector 145 Occ=0.000000D+00 E= 4.192896D+00 + MO Center= -2.1D-07, 5.0D-07, 1.5D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.512347 2 H py 45 -0.512346 3 H py + 55 0.512346 4 H py 152 -0.512347 8 H py + 38 -0.475035 2 H py 48 0.475034 3 H py + 58 -0.475034 4 H py 155 0.475035 8 H py + 36 0.413350 2 H pz 46 -0.413349 3 H pz + + Vector 146 Occ=0.000000D+00 E= 4.386474D+00 + MO Center= -7.2D-03, 6.4D-03, -9.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.723297 3 H s 52 -1.710350 4 H s + 94 1.015416 6 Li s 123 -1.007787 7 Li s + 43 -0.784055 3 H s 53 0.778167 4 H s + 49 0.652998 3 H pz 59 -0.649164 4 H pz + 46 -0.591945 3 H pz 47 0.586163 3 H px + + Vector 147 Occ=0.000000D+00 E= 4.386474D+00 + MO Center= 8.4D-02, 8.0D-02, 3.8D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -1.324064 8 H s 42 1.210405 3 H s + 52 1.216330 4 H s 32 -1.102669 2 H s + 6 -0.780178 1 Li s 94 0.713205 6 Li s + 123 0.716696 7 Li s 65 -0.649725 5 Li s + 150 0.602416 8 H s 43 -0.550704 3 H s + + Vector 148 Occ=0.000000D+00 E= 4.386474D+00 + MO Center= -7.7D-02, -8.7D-02, 9.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.791311 2 H s 149 -1.635241 8 H s + 65 1.055492 5 Li s 6 -0.963531 1 Li s + 33 -0.815001 2 H s 150 0.743994 8 H s + 39 -0.672842 2 H pz 156 0.626630 8 H pz + 36 0.610939 2 H pz 38 0.612120 2 H py + + Vector 149 Occ=0.000000D+00 E= 4.503714D+00 + MO Center= -4.7D-07, -7.3D-07, 3.8D-07, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.326662 1 Li s 65 1.326657 5 Li s + 94 1.326659 6 Li s 123 1.326657 7 Li s + 32 -1.216273 2 H s 42 -1.216271 3 H s + 52 -1.216270 4 H s 149 -1.216273 8 H s + 33 1.167661 2 H s 43 1.167659 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.528536D+00 + MO Center= 5.6D-07, 1.1D-06, 6.6D-07, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.224294 2 H s 43 1.224294 3 H s + 53 1.224293 4 H s 150 1.224294 8 H s + 10 -0.811801 1 Li s 69 -0.811794 5 Li s + 98 -0.811796 6 Li s 127 -0.811798 7 Li s + 32 -0.777660 2 H s 42 -0.777662 3 H s + + Vector 151 Occ=0.000000D+00 E= 4.645444D+00 + MO Center= -5.1D-01, -4.5D-01, -6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.437823 1 Li s 10 -1.809695 1 Li s + 65 -1.641021 5 Li s 2 1.539663 1 Li s + 1 -1.439267 1 Li s 123 -1.063278 7 Li s + 8 0.913251 1 Li py 7 0.891007 1 Li px + 69 0.863850 5 Li s 9 0.852036 1 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.645444D+00 + MO Center= 7.9D-01, -4.2D-02, 2.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.859273 6 Li s 65 2.738036 5 Li s + 98 1.505149 6 Li s 69 -1.441329 5 Li s + 90 -1.280552 6 Li s 61 1.226256 5 Li s + 89 1.197052 6 Li s 60 -1.146296 5 Li s + 97 0.830372 6 Li pz 68 0.804600 5 Li pz + + Vector 153 Occ=0.000000D+00 E= 4.645444D+00 + MO Center= -2.8D-01, 4.9D-01, 6.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.288054 7 Li s 94 -1.849775 6 Li s + 127 -1.730856 7 Li s 119 1.472586 7 Li s + 65 -1.394766 5 Li s 118 -1.376563 7 Li s + 98 0.973737 6 Li s 124 0.917857 7 Li px + 90 -0.828439 6 Li s 125 -0.826708 7 Li py center of mass -------------- - x = -0.00000013 y = -0.00000011 z = -0.00000002 + x = -0.00000008 y = -0.00000012 z = -0.00000003 moments of inertia (a.u.) ------------------ - 171.661775249591 0.000000488420 -0.000013970847 - 0.000000488420 171.661773288917 -0.000012394160 - -0.000013970847 -0.000012394160 171.661772603960 + 171.182618232557 -0.000010884194 -0.000009614075 + -0.000010884194 171.182601960522 -0.000009639737 + -0.000009614075 -0.000009639737 171.182616136533 Multipole analysis of the density --------------------------------- @@ -4520,20 +8544,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000000 0.000000 -0.000001 + 1 1 0 0 -0.000000 0.000000 0.000000 -0.000001 1 0 1 0 -0.000001 0.000000 0.000000 -0.000001 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 - 2 2 0 0 -12.815264 -28.237790 -28.237790 43.660317 - 2 1 1 0 -0.000003 -0.000003 -0.000003 0.000003 - 2 1 0 1 -0.000003 -0.000006 -0.000006 0.000010 - 2 0 2 0 -12.815263 -28.237790 -28.237790 43.660317 - 2 0 1 1 -0.000002 -0.000005 -0.000005 0.000008 - 2 0 0 2 -12.815263 -28.237790 -28.237790 43.660317 + 2 2 0 0 -12.827005 -28.188197 -28.188197 43.549390 + 2 1 1 0 0.000004 0.000001 0.000001 0.000002 + 2 1 0 1 0.000001 -0.000001 -0.000001 0.000004 + 2 0 2 0 -12.827005 -28.188202 -28.188202 43.549398 + 2 0 1 1 0.000001 -0.000002 -0.000002 0.000004 + 2 0 0 2 -12.827004 -28.188197 -28.188197 43.549390 Line search: - step= 1.00 grad=-6.6D-04 hess= 3.3D-04 energy= -32.601027 mode=accept - new step= 1.00 predicted energy= -32.601027 + step= 1.00 grad=-9.6D-04 hess= 5.1D-04 energy= -32.601063 mode=accept + new step= 1.00 predicted energy= -32.601063 + 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 @@ -4547,14 +8579,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.85641795 -0.85641794 -0.85641794 - 2 h 1.0000 -0.92529945 -0.92529951 0.92529907 - 3 h 1.0000 -0.92529962 0.92529924 -0.92529967 - 4 h 1.0000 0.92529924 -0.92529955 -0.92529952 - 5 li 3.0000 0.85641767 0.85641771 -0.85641780 - 6 li 3.0000 0.85641783 -0.85641792 0.85641785 - 7 li 3.0000 -0.85641791 0.85641786 0.85641787 - 8 h 1.0000 0.92530013 0.92530003 0.92530002 + 1 li 3.0000 -0.85510878 -0.85510901 -0.85510874 + 2 h 1.0000 -0.92473546 -0.92473547 0.92473551 + 3 h 1.0000 -0.92473567 0.92473597 -0.92473552 + 4 h 1.0000 0.92473574 -0.92473583 -0.92473565 + 5 li 3.0000 0.85510857 0.85510867 -0.85510858 + 6 li 3.0000 0.85510859 -0.85510857 0.85510868 + 7 li 3.0000 -0.85510859 0.85510858 0.85510859 + 8 h 1.0000 0.92473552 0.92473558 0.92473558 Atomic Mass ----------- @@ -4563,13 +8595,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 25.7438836675 + Effective nuclear repulsion energy (a.u.) 25.7757054676 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000014942 -0.0000012274 -0.0000003283 + -0.0000009040 -0.0000013876 -0.0000004384 NWChem DFT Module @@ -4589,7 +8621,69 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -32.601026573885 + Total DFT energy = -32.601063071269 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + 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 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -4607,28 +8701,359 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.618395 -1.618395 -1.618395 -0.000869 -0.000869 -0.000869 - 2 h -1.748562 -1.748563 1.748562 0.000696 0.000696 -0.000696 - 3 h -1.748563 1.748562 -1.748563 0.000696 -0.000696 0.000696 - 4 h 1.748562 -1.748563 -1.748563 -0.000696 0.000696 0.000696 - 5 li 1.618395 1.618395 -1.618395 0.000869 0.000869 -0.000869 - 6 li 1.618395 -1.618395 1.618395 0.000869 -0.000869 0.000869 - 7 li -1.618395 1.618395 1.618395 -0.000869 0.000869 0.000869 - 8 h 1.748564 1.748564 1.748563 -0.000696 -0.000696 -0.000696 + 1 li -1.615921 -1.615922 -1.615921 -0.000671 -0.000671 -0.000671 + 2 h -1.747497 -1.747497 1.747497 0.000744 0.000744 -0.000744 + 3 h -1.747497 1.747498 -1.747497 0.000744 -0.000744 0.000744 + 4 h 1.747497 -1.747497 -1.747497 -0.000744 0.000744 0.000744 + 5 li 1.615921 1.615921 -1.615921 0.000671 0.000671 -0.000671 + 6 li 1.615921 -1.615921 1.615921 0.000671 -0.000671 0.000671 + 7 li -1.615921 1.615921 1.615921 -0.000671 0.000671 0.000671 + 8 h 1.747497 1.747497 1.747497 -0.000744 -0.000744 -0.000744 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.57 | + | CPU | 0.00 | 0.59 | ---------------------------------------- - | WALL | 0.01 | 7.57 | + | WALL | 0.00 | 0.59 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -32.60102657 -3.3D-04 0.00087 0.00079 0.02242 0.02521 98.0 - +@ 2 -32.60106307 -4.5D-04 0.00007 0.00004 0.02793 0.03108 14.3 + 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 1.78257 -0.00006 + 2 Stretch 1 3 1.78257 -0.00006 + 3 Stretch 1 4 1.78257 -0.00006 + 4 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7 -42.88765 -0.00002 + 293 Torsion 6 1 5 7 -70.52878 0.00000 + 294 Torsion 6 1 5 8 -35.26438 0.00000 + 295 Torsion 6 1 7 8 35.26439 -0.00000 + 296 Torsion 6 2 1 7 -85.77532 -0.00005 + 297 Torsion 6 2 7 8 -4.48732 0.00006 + 298 Torsion 6 4 1 7 42.88765 0.00002 + 299 Torsion 6 4 5 7 -42.88765 -0.00002 + 300 Torsion 6 4 5 8 4.48733 -0.00006 + 301 Torsion 6 5 1 7 70.52878 -0.00000 + 302 Torsion 6 5 3 7 42.88765 0.00002 + 303 Torsion 6 5 7 8 57.78321 -0.00004 + 304 Torsion 6 5 8 7 -85.77532 -0.00005 + 305 Torsion 6 7 5 8 -57.78321 0.00004 + 306 Torsion 6 8 5 7 85.77532 0.00005 + 307 Torsion 7 1 5 8 35.26439 -0.00000 + 308 Torsion 7 1 6 8 -35.26439 0.00000 + 309 Torsion 7 2 6 8 4.48732 -0.00006 + 310 Torsion 7 3 5 8 -4.48734 0.00006 + 311 Torsion 7 5 6 8 -57.78321 0.00004 + 312 Torsion 7 6 5 8 57.78321 -0.00004 + + 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 ----------------- @@ -4661,9 +9086,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4689,7 +9114,7 @@ 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. @@ -4701,895 +9126,1608 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 9.16231E-06 - Largest S eigenvalue : 9.16232E-06 + Smallest S eigenvalue : 9.17272E-06 + Largest S eigenvalue : 9.17273E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: - 9.16D-06 9.16D-06 9.16D-06 + 9.17D-06 9.17D-06 9.17D-06 Loading old vectors from job with title : - Time after variat. SCF: 96.8 - Time prior to 1st pass: 96.8 + Time after variat. SCF: 14.8 + Time prior to 1st pass: 14.8 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000115427978 + Grid integrated density: 16.000115108754 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.6010577007 -5.83D+01 4.12D-05 2.24D-06 100.2 - Grid integrated density: 16.000115474017 + d= 0,ls=0.0,diis 1 -32.6010753581 -5.83D+01 4.84D-05 5.41D-06 15.1 + Grid integrated density: 16.000115231782 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.6010581416 -4.41D-07 6.85D-06 1.48D-07 103.4 + d= 0,ls=0.0,diis 2 -32.6010756834 -3.25D-07 1.17D-05 8.13D-08 15.4 + Grid integrated density: 16.000115255210 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -32.6010757022 -1.88D-08 1.30D-06 6.18D-09 15.7 - Total DFT energy = -32.601058141623 - One electron energy = -93.777128045756 - Coulomb energy = 44.596154026825 - Exchange-Corr. energy = -9.168515230514 - Nuclear repulsion energy = 25.748431107821 + Total DFT energy = -32.601075702191 + One electron energy = -93.772597759947 + Coulomb energy = 44.593095675036 + Exchange-Corr. energy = -9.168271934007 + Nuclear repulsion energy = 25.746698316727 - Numeric. integr. density = 16.000115474017 + Numeric. integr. density = 16.000115255210 - Total iterative time = 6.6s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.103675D+00 - MO Center= 7.2D-07, 7.7D-06, 1.7D-05, r^2= 2.3D+00 + Vector 1 Occ=2.000000D+00 E=-2.103727D+00 + MO Center= -7.1D-06, -1.2D-05, -1.6D-05, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307383 1 Li s 60 0.307386 5 Li s - 89 0.307389 6 Li s 118 0.307392 7 Li s - 2 0.207800 1 Li s 61 0.207802 5 Li s - 90 0.207805 6 Li s 119 0.207806 7 Li s + 1 0.307395 1 Li s 60 0.307388 5 Li s + 89 0.307387 6 Li s 118 0.307385 7 Li s + 2 0.207808 1 Li s 61 0.207803 5 Li s + 90 0.207803 6 Li s 119 0.207801 7 Li s + 6 0.043498 1 Li s 65 0.043497 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.101617D+00 - MO Center= -3.0D-01, 3.3D-01, 7.9D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-2.101673D+00 + MO Center= -5.0D-01, -5.5D-01, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.504030 7 Li s 89 -0.334952 6 Li s - 119 0.333838 7 Li s 90 -0.221851 6 Li s + 1 0.532066 1 Li s 2 0.352396 1 Li s + 60 -0.222856 5 Li s 89 -0.173249 6 Li s + 61 -0.147601 5 Li s 118 -0.135974 7 Li s + 90 -0.114746 6 Li s 119 -0.090058 7 Li s + 10 0.065578 1 Li s 29 -0.041412 1 Li dzz - Vector 3 Occ=2.000000D+00 E=-2.101617D+00 - MO Center= 6.4D-01, 3.0D-02, -1.3D-02, r^2= 1.9D+00 + Vector 3 Occ=2.000000D+00 E=-2.101673D+00 + MO Center= 8.0D-01, 1.5D-01, -1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.413438 5 Li s 89 -0.401628 6 Li s - 61 0.273836 5 Li s 90 -0.266013 6 Li s - 118 -0.162355 7 Li s 1 0.150553 1 Li s + 60 0.461124 5 Li s 89 -0.395593 6 Li s + 61 0.305410 5 Li s 90 -0.262007 6 Li s + 118 -0.103433 7 Li s 119 -0.068505 7 Li s + 69 0.056835 5 Li s 98 -0.048757 6 Li s + 1 0.037898 1 Li s 83 -0.036685 5 Li dxx - Vector 4 Occ=2.000000D+00 E=-2.101617D+00 - MO Center= -3.3D-01, -3.6D-01, -7.8D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-2.101673D+00 + MO Center= -3.0D-01, 4.0D-01, 7.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.508916 1 Li s 2 0.337075 1 Li s - 60 -0.322924 5 Li s 61 -0.213885 5 Li s + 118 0.506717 7 Li s 119 0.335607 7 Li s + 89 -0.315341 6 Li s 90 -0.208855 6 Li s + 60 -0.153778 5 Li s 61 -0.101850 5 Li s + 127 0.062455 7 Li s 146 -0.039843 7 Li dzz + 144 -0.039209 7 Li dyy 98 -0.038866 6 Li s - Vector 5 Occ=2.000000D+00 E=-3.639151D-01 - MO Center= -6.4D-07, -7.4D-07, -4.3D-07, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-3.639956D-01 + MO Center= -2.1D-08, -7.2D-08, 4.3D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.232130 1 Li s 65 0.232131 5 Li s - 94 0.232130 6 Li s 123 0.232130 7 Li s - 32 0.168175 2 H s 42 0.168174 3 H s - 52 0.168174 4 H s 149 0.168174 8 H s + 6 0.232281 1 Li s 65 0.232282 5 Li s + 94 0.232282 6 Li s 123 0.232282 7 Li s + 32 0.168791 2 H s 42 0.168791 3 H s + 52 0.168791 4 H s 149 0.168791 8 H s + 31 0.146314 2 H s 41 0.146314 3 H s - Vector 6 Occ=2.000000D+00 E=-2.873120D-01 - MO Center= -4.3D-01, 5.4D-01, -6.5D-01, r^2= 2.9D+00 + Vector 6 Occ=2.000000D+00 E=-2.873505D-01 + MO Center= 1.7D-02, 1.2D-02, 7.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.347075 3 H s 41 0.273730 3 H s - 98 0.188369 6 Li s 40 0.166382 3 H s - 52 -0.159310 4 H s + 149 -0.285434 8 H s 32 0.280381 2 H s + 148 -0.224676 8 H s 31 0.220699 2 H s + 10 -0.158275 1 Li s 69 0.155474 5 Li s + 147 -0.136575 8 H s 30 0.134157 2 H s + 6 0.102899 1 Li s 65 -0.101077 5 Li s - Vector 7 Occ=2.000000D+00 E=-2.873120D-01 - MO Center= -4.0D-01, -5.5D-01, 6.4D-01, r^2= 2.9D+00 + Vector 7 Occ=2.000000D+00 E=-2.873504D-01 + MO Center= 4.0D-01, -6.1D-01, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.344817 2 H s 31 0.271949 2 H s - 69 0.187134 5 Li s 30 0.165300 2 H s - 149 -0.161585 8 H s + 52 0.318045 4 H s 51 0.250346 4 H s + 32 -0.205195 2 H s 127 0.176366 7 Li s + 31 -0.161517 2 H s 50 0.152178 4 H s + 149 -0.145906 8 H s 123 -0.114656 7 Li s + 148 -0.114848 8 H s 69 -0.113783 5 Li s - Vector 8 Occ=2.000000D+00 E=-2.873120D-01 - MO Center= 8.3D-01, 1.0D-02, 8.5D-03, r^2= 3.1D+00 + Vector 8 Occ=2.000000D+00 E=-2.873504D-01 + MO Center= -4.2D-01, 6.0D-01, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -0.287822 8 H s 52 0.284651 4 H s - 148 -0.226999 8 H s 51 0.224498 4 H s - 10 -0.156201 1 Li s 127 0.154483 7 Li s + 42 0.347312 3 H s 41 0.273384 3 H s + 98 0.192574 6 Li s 40 0.166182 3 H s + 149 -0.146520 8 H s 52 -0.141542 4 H s + 94 -0.125209 6 Li s 148 -0.115332 8 H s + 51 -0.111413 4 H s 10 -0.081242 1 Li s - Vector 9 Occ=0.000000D+00 E=-3.705969D-02 - MO Center= -3.4D-06, -3.4D-06, 1.6D-06, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.971662D-02 + MO Center= -1.9D-06, -1.9D-06, -2.8D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.349736 1 Li s 69 0.349746 5 Li s - 98 0.349688 6 Li s 127 0.349712 7 Li s - 33 -0.207932 2 H s 43 -0.207933 3 H s - 53 -0.207933 4 H s 150 -0.207932 8 H s + 10 0.467537 1 Li s 69 0.467537 5 Li s + 98 0.467591 6 Li s 127 0.467560 7 Li s + 33 -0.349354 2 H s 43 -0.349352 3 H s + 53 -0.349354 4 H s 150 -0.349355 8 H s + 14 0.088592 1 Li s 73 0.088592 5 Li s - Vector 10 Occ=0.000000D+00 E=-2.551184D-02 - MO Center= -7.6D-01, 5.7D-01, 1.4D+00, r^2= 1.9D+01 + Vector 10 Occ=0.000000D+00 E=-2.846619D-02 + MO Center= -1.0D+00, -9.7D-01, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.338529 4 H s 129 0.296863 7 Li py - 128 -0.277027 7 Li px 130 0.249867 7 Li pz - 100 0.215304 6 Li py 43 -0.212095 3 H s - 99 -0.195462 6 Li px + 150 0.415026 8 H s 12 -0.370984 1 Li py + 11 -0.365669 1 Li px 13 -0.350651 1 Li pz + 10 -0.347134 1 Li s 71 -0.210483 5 Li py + 70 -0.205172 5 Li px 33 -0.178943 2 H s + 129 -0.175289 7 Li py 99 -0.157527 6 Li px - Vector 11 Occ=0.000000D+00 E=-2.551183D-02 - MO Center= -2.3D-01, -1.5D+00, -1.6D-01, r^2= 1.9D+01 + Vector 11 Occ=0.000000D+00 E=-2.846617D-02 + MO Center= 4.6D-01, 1.4D+00, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.303838 8 H s 13 0.280854 1 Li pz - 43 0.267894 3 H s 101 0.257678 6 Li pz - 11 0.253537 1 Li px 99 0.230356 6 Li px - 12 0.204940 1 Li py 100 -0.163864 6 Li py + 33 0.366634 2 H s 72 -0.366943 5 Li pz + 70 0.321110 5 Li px 130 -0.312601 7 Li pz + 69 -0.306566 5 Li s 53 -0.286713 4 H s + 71 0.272440 5 Li py 128 0.266772 7 Li px + 127 0.239693 7 Li s 101 -0.198551 6 Li pz - Vector 12 Occ=0.000000D+00 E=-2.551182D-02 - MO Center= 1.0D+00, 9.3D-01, -1.3D+00, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-2.846616D-02 + MO Center= 5.7D-01, -4.6D-01, 1.5D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.355170 2 H s 71 0.295058 5 Li py - 70 0.291068 5 Li px 72 -0.278070 5 Li pz - 12 0.168220 1 Li py 11 0.164231 1 Li px - 150 -0.158541 8 H s 65 0.150093 5 Li s + 43 0.385001 3 H s 100 -0.367216 6 Li py + 99 0.347848 6 Li px 98 -0.321929 6 Li s + 101 0.293535 6 Li pz 129 -0.292692 7 Li py + 53 -0.275376 4 H s 128 0.273330 7 Li px + 127 0.230252 7 Li s 71 -0.165420 5 Li py - Vector 13 Occ=0.000000D+00 E=-1.692705D-03 - MO Center= 1.1D-05, 2.5D-06, -5.4D-06, r^2= 3.4D+01 + Vector 13 Occ=0.000000D+00 E=-4.007674D-03 + MO Center= 2.5D-06, 8.4D-06, 1.5D-05, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.479720 1 Li pz 76 0.479770 5 Li pz - 105 -0.479752 6 Li pz 134 -0.479740 7 Li pz - 16 -0.407151 1 Li py 75 0.407182 5 Li py - 104 -0.407169 6 Li py 133 0.407135 7 Li py - 13 0.317962 1 Li pz 72 0.317954 5 Li pz + 16 0.462059 1 Li py 75 -0.462076 5 Li py + 104 0.462112 6 Li py 133 -0.462097 7 Li py + 12 0.360272 1 Li py 71 -0.360255 5 Li py + 100 0.360275 6 Li py 129 -0.360267 7 Li py + 17 -0.348514 1 Li pz 76 -0.348543 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.692704D-03 - MO Center= 5.5D-06, 1.3D-05, -7.2D-06, r^2= 3.4D+01 + Vector 14 Occ=0.000000D+00 E=-4.007673D-03 + MO Center= -4.5D-06, 1.1D-05, 3.5D-06, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.512055 1 Li px 74 -0.512084 5 Li px - 103 -0.512026 6 Li px 132 0.512053 7 Li px - 11 0.339348 1 Li px 70 -0.339358 5 Li px - 99 -0.339355 6 Li px 128 0.339384 7 Li px - 16 -0.318898 1 Li py 75 0.318907 5 Li py + 15 0.467980 1 Li px 74 -0.468011 5 Li px + 103 -0.468005 6 Li px 132 0.468040 7 Li px + 11 0.364878 1 Li px 70 -0.364912 5 Li px + 99 -0.364886 6 Li px 128 0.364866 7 Li px + 17 -0.332333 1 Li pz 76 -0.332365 5 Li pz - Vector 15 Occ=0.000000D+00 E= 1.658465D-03 - MO Center= -6.4D-01, 7.3D-01, -2.1D+00, r^2= 4.1D+01 + Vector 15 Occ=0.000000D+00 E=-2.732799D-04 + MO Center= 1.3D+00, 1.1D+00, 1.7D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 0.720613 6 Li s 134 -0.634653 7 Li pz - 105 0.554497 6 Li pz 16 0.529184 1 Li py - 127 -0.522780 7 Li s 74 -0.506614 5 Li px - 75 0.340191 5 Li py 15 -0.317561 1 Li px - 104 -0.293678 6 Li py 130 -0.248164 7 Li pz + 10 0.948020 1 Li s 76 0.586119 5 Li pz + 132 0.555361 7 Li px 104 0.523144 6 Li py + 69 -0.462368 5 Li s 17 -0.440253 1 Li pz + 15 -0.366247 1 Li px 127 -0.318401 7 Li s + 72 0.312222 5 Li pz 128 0.304835 7 Li px - Vector 16 Occ=0.000000D+00 E= 1.658480D-03 - MO Center= 1.8D+00, 5.5D-01, 2.8D-01, r^2= 4.3D+01 + Vector 16 Occ=0.000000D+00 E=-2.732539D-04 + MO Center= -3.0D-02, -2.1D+00, 2.2D-02, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.664398 1 Li s 132 0.601614 7 Li px - 15 -0.551501 1 Li px 127 -0.541087 7 Li s - 104 0.522337 6 Li py 76 0.416918 5 Li pz - 75 0.404226 5 Li py 16 -0.355480 1 Li py - 105 0.298719 6 Li pz 98 -0.253169 6 Li s + 69 0.785496 5 Li s 127 -0.776250 7 Li s + 133 -0.569544 7 Li py 75 0.566697 5 Li py + 103 -0.427679 6 Li px 15 -0.420753 1 Li px + 17 0.381735 1 Li pz 105 0.374874 6 Li pz + 129 -0.278734 7 Li py 71 0.276401 5 Li py - Vector 17 Occ=0.000000D+00 E= 1.658508D-03 - MO Center= -1.2D+00, -1.3D+00, 1.9D+00, r^2= 4.0D+01 + Vector 17 Occ=0.000000D+00 E=-2.732306D-04 + MO Center= -1.3D+00, 1.0D+00, -1.8D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.769265 5 Li s 17 0.630501 1 Li pz - 133 -0.582406 7 Li py 103 -0.570048 6 Li px - 76 -0.475824 5 Li pz 10 -0.387686 1 Li s - 75 0.356921 5 Li py 74 0.326369 5 Li px - 13 0.244768 1 Li pz 129 -0.224169 7 Li py + 98 0.943679 6 Li s 134 -0.587274 7 Li pz + 74 -0.553072 5 Li px 16 0.516870 1 Li py + 127 -0.477711 7 Li s 105 0.447255 6 Li pz + 103 0.365012 6 Li px 69 -0.317641 5 Li s + 130 -0.311704 7 Li pz 70 -0.303520 5 Li px - Vector 18 Occ=0.000000D+00 E= 7.014096D-03 - MO Center= 3.7D-06, 1.5D-06, -4.0D-07, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.642619D-03 + MO Center= -2.3D-05, 2.4D-05, -3.7D-06, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.652591 1 Li px 16 0.652646 1 Li py - 17 0.652623 1 Li pz 74 -0.652609 5 Li px - 75 -0.652634 5 Li py 76 0.652618 5 Li pz - 103 -0.652629 6 Li px 104 0.652592 6 Li py - 105 -0.652633 6 Li pz 132 0.652648 7 Li px + 15 0.613621 1 Li px 16 0.613772 1 Li py + 17 0.613587 1 Li pz 74 -0.613607 5 Li px + 75 -0.613640 5 Li py 76 0.613733 5 Li pz + 103 -0.613712 6 Li px 104 0.613545 6 Li py + 105 -0.613716 6 Li pz 132 0.613699 7 Li px - Vector 19 Occ=0.000000D+00 E= 1.575669D-02 - MO Center= 7.0D-01, -7.4D-01, 3.6D+00, r^2= 5.8D+01 + Vector 19 Occ=0.000000D+00 E= 1.535322D-02 + MO Center= -3.6D+00, 8.9D-01, 8.1D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.977355 6 Li s 127 -2.438819 7 Li s - 105 1.095353 6 Li pz 134 -1.008623 7 Li pz - 99 -0.944468 6 Li px 100 0.929601 6 Li py - 104 -0.856423 6 Li py 103 0.840988 6 Li px - 128 -0.829217 7 Li px 129 0.814335 7 Li py + 127 3.205463 7 Li s 10 -2.524150 1 Li s + 132 -1.076016 7 Li px 130 -0.985948 7 Li pz + 15 0.970979 1 Li px 129 -0.955356 7 Li py + 133 0.868304 7 Li py 13 -0.847835 1 Li pz + 134 0.840811 7 Li pz 12 -0.817240 1 Li py - Vector 20 Occ=0.000000D+00 E= 1.575672D-02 - MO Center= -2.3D+00, -9.0D-01, -3.2D-01, r^2= 6.6D+01 + Vector 20 Occ=0.000000D+00 E= 1.535326D-02 + MO Center= 4.8D-01, 1.1D+00, -2.7D+00, r^2= 6.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.694895 1 Li s 127 -2.192168 7 Li s - 98 -1.428396 6 Li s 15 -0.989872 1 Li px - 13 0.977591 1 Li pz 69 0.925640 5 Li s - 132 0.908839 7 Li px 16 -0.902932 1 Li py - 130 0.869986 7 Li pz 12 0.717042 1 Li py + 69 3.013701 5 Li s 10 -2.347942 1 Li s + 127 -1.356733 7 Li s 70 -1.025856 5 Li px + 76 -1.009347 5 Li pz 17 0.906701 1 Li pz + 75 0.908428 5 Li py 11 -0.890921 1 Li px + 71 -0.796525 5 Li py 74 0.700936 5 Li px - Vector 21 Occ=0.000000D+00 E= 1.575675D-02 - MO Center= 1.6D+00, 1.6D+00, -3.3D+00, r^2= 5.6D+01 + Vector 21 Occ=0.000000D+00 E= 1.535334D-02 + MO Center= 3.1D+00, -2.0D+00, 1.9D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.213562 5 Li s 10 -1.961564 1 Li s - 76 -1.106097 5 Li pz 70 -0.980938 5 Li px - 71 -0.967604 5 Li py 75 0.961068 5 Li py - 74 0.947323 5 Li px 17 0.904393 1 Li pz - 72 0.826425 5 Li pz 11 -0.712949 1 Li px + 98 3.487640 6 Li s 69 -1.837074 5 Li s + 103 1.078956 6 Li px 101 -1.012986 6 Li pz + 100 0.997474 6 Li py 104 -0.983004 6 Li py + 105 0.968893 6 Li pz 10 -0.894582 1 Li s + 99 -0.891902 6 Li px 74 -0.824373 5 Li px - Vector 22 Occ=0.000000D+00 E= 2.184887D-02 - MO Center= -7.5D-02, -7.1D-02, 4.2D-01, r^2= 7.9D+01 + Vector 22 Occ=0.000000D+00 E= 2.090862D-02 + MO Center= -3.2D-01, 2.8D-01, -1.7D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.556050 6 Li pz 134 -8.556023 7 Li pz - 15 5.134838 1 Li px 132 -5.134839 7 Li px - 16 -4.909455 1 Li py 104 4.909449 6 Li py - 74 3.646600 5 Li px 103 -3.646604 6 Li px - 75 -3.421161 5 Li py 133 3.421142 7 Li py + 15 7.342354 1 Li px 132 -7.342474 7 Li px + 75 6.997073 5 Li py 133 -6.997062 7 Li py + 17 -5.182810 1 Li pz 76 5.182763 5 Li pz + 16 -2.159608 1 Li py 104 2.159537 6 Li py + 74 -1.814186 5 Li px 103 1.814221 6 Li px - Vector 23 Occ=0.000000D+00 E= 2.184888D-02 - MO Center= -9.5D-02, 2.4D-01, -2.9D-02, r^2= 7.9D+01 + Vector 23 Occ=0.000000D+00 E= 2.090863D-02 + MO Center= 1.3D-02, 1.4D-02, 4.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 7.572184 5 Li py 133 -7.572164 7 Li py - 15 6.499766 1 Li px 132 -6.499785 7 Li px - 74 -5.073573 5 Li px 103 5.073490 6 Li px - 16 -4.001102 1 Li py 104 4.001161 6 Li py - 17 -2.498612 1 Li pz 76 2.498645 5 Li pz + 105 8.292509 6 Li pz 134 -8.292489 7 Li pz + 75 -4.437844 5 Li py 133 4.437902 7 Li py + 16 -4.175148 1 Li py 104 4.175157 6 Li py + 74 4.117338 5 Li px 103 -4.117272 6 Li px + 15 3.854638 1 Li px 132 -3.854717 7 Li px - Vector 24 Occ=0.000000D+00 E= 2.184889D-02 - MO Center= 1.7D-01, -1.7D-01, -3.9D-01, r^2= 7.9D+01 + Vector 24 Occ=0.000000D+00 E= 2.090864D-02 + MO Center= 3.0D-01, -2.9D-01, -2.6D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.250418 1 Li pz 76 -8.250470 5 Li pz - 74 -5.943549 5 Li px 103 5.943537 6 Li px - 16 -5.852535 1 Li py 104 5.852514 6 Li py - 15 -2.397927 1 Li px 132 2.397900 7 Li px - 75 -2.306912 5 Li py 133 2.306920 7 Li py + 74 6.975552 5 Li px 103 -6.975627 6 Li px + 16 6.841544 1 Li py 104 -6.841543 6 Li py + 17 -6.475959 1 Li pz 76 6.476084 5 Li pz + 75 -0.499628 5 Li py 133 0.499597 7 Li py + 70 0.496631 5 Li px 99 -0.497036 6 Li px - Vector 25 Occ=0.000000D+00 E= 2.530439D-02 - MO Center= -7.6D-06, -8.7D-06, 6.5D-06, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.487387D-02 + MO Center= -6.7D-05, -1.0D-07, -5.4D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.064551 1 Li pz 76 1.064515 5 Li pz - 105 -1.064533 6 Li pz 134 -1.064533 7 Li pz - 16 -0.905659 1 Li py 75 0.905638 5 Li py - 104 -0.905657 6 Li py 133 0.905676 7 Li py - 13 -0.483620 1 Li pz 72 -0.483619 5 Li pz + 16 1.132319 1 Li py 75 -1.132136 5 Li py + 104 1.131921 6 Li py 133 -1.132105 7 Li py + 17 -0.796657 1 Li pz 76 -0.796463 5 Li pz + 105 0.796473 6 Li pz 134 0.796650 7 Li pz + 12 -0.510234 1 Li py 71 0.510273 5 Li py - Vector 26 Occ=0.000000D+00 E= 2.530439D-02 - MO Center= -5.0D-07, -7.9D-06, 1.8D-05, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.487387D-02 + MO Center= -2.4D-06, -1.1D-05, -2.6D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.137483 1 Li px 74 -1.137451 5 Li px - 103 -1.137531 6 Li px 132 1.137496 7 Li px - 16 -0.706314 1 Li py 75 0.706312 5 Li py - 104 -0.706354 6 Li py 133 0.706360 7 Li py - 11 -0.516757 1 Li px 70 0.516775 5 Li px + 15 1.113577 1 Li px 74 -1.113548 5 Li px + 103 -1.113499 6 Li px 132 1.113475 7 Li px + 17 -0.847362 1 Li pz 76 -0.847368 5 Li pz + 105 0.847396 6 Li pz 134 0.847333 7 Li pz + 11 -0.501909 1 Li px 70 0.501870 5 Li px - Vector 27 Occ=0.000000D+00 E= 2.776827D-02 - MO Center= 1.6D-05, 1.1D-05, -1.1D-05, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E= 2.587578D-02 + MO Center= 4.4D-06, 1.4D-05, 7.2D-06, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.393020 1 Li px 16 1.393221 1 Li py - 17 1.393303 1 Li pz 74 -1.393205 5 Li px - 75 -1.393271 5 Li py 76 1.393099 5 Li pz - 103 -1.393176 6 Li px 104 1.393129 6 Li py - 105 -1.393250 6 Li pz 132 1.393341 7 Li px + 15 1.387278 1 Li px 16 1.386790 1 Li py + 17 1.386983 1 Li pz 74 -1.387141 5 Li px + 75 -1.386887 5 Li py 76 1.387034 5 Li pz + 103 -1.386915 6 Li px 104 1.387240 6 Li py + 105 -1.386892 6 Li pz 132 1.386750 7 Li px - Vector 28 Occ=0.000000D+00 E= 3.662846D-02 - MO Center= -6.9D-01, 8.0D-01, -2.2D+00, r^2= 5.1D+01 + Vector 28 Occ=0.000000D+00 E= 3.477685D-02 + MO Center= 1.1D+00, 1.1D+00, 2.1D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.726634 6 Li s 127 -4.785563 7 Li s - 43 -2.578534 3 H s 53 1.834397 4 H s - 70 -1.606525 5 Li px 11 -1.500147 1 Li px - 12 1.433712 1 Li py 10 -1.401996 1 Li s - 71 1.327536 5 Li py 128 -1.314988 7 Li px + 10 6.004870 1 Li s 69 -3.492100 5 Li s + 150 -2.964613 8 H s 33 1.724188 2 H s + 100 1.515941 6 Li py 128 1.510037 7 Li px + 99 1.276049 6 Li px 129 1.282066 7 Li py + 127 -1.271071 7 Li s 98 -1.241395 6 Li s - Vector 29 Occ=0.000000D+00 E= 3.662856D-02 - MO Center= 2.0D+00, 5.7D-01, 3.2D-01, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E= 3.477698D-02 + MO Center= -1.0D+00, -1.2D+00, 2.9D-01, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.235386 1 Li s 127 -5.054575 7 Li s - 150 -2.390304 8 H s 98 -2.213652 6 Li s - 53 1.937764 4 H s 72 1.795897 5 Li pz - 101 1.731237 6 Li pz 130 1.575662 7 Li pz - 13 1.510967 1 Li pz 100 1.146195 6 Li py + 69 5.132415 5 Li s 127 -3.459380 7 Li s + 98 -3.253143 6 Li s 33 -2.534487 2 H s + 13 1.826439 1 Li pz 53 1.708309 4 H s + 101 1.670565 6 Li pz 130 1.651448 7 Li pz + 43 1.606384 3 H s 10 1.580334 1 Li s - Vector 30 Occ=0.000000D+00 E= 3.662876D-02 - MO Center= -1.3D+00, -1.4D+00, 1.9D+00, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E= 3.477706D-02 + MO Center= -6.8D-02, 6.7D-02, -2.4D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.169922 5 Li s 10 -3.456423 1 Li s - 33 -2.749482 2 H s 127 -2.085010 7 Li s - 98 -1.629059 6 Li s 99 -1.501820 6 Li px - 129 -1.410581 7 Li py 150 1.325545 8 H s - 128 -1.298328 7 Li px 11 -1.223178 1 Li px + 98 5.139724 6 Li s 127 -4.995332 7 Li s + 43 -2.538236 3 H s 53 2.467031 4 H s + 12 1.501226 1 Li py 70 -1.492364 5 Li px + 71 1.487861 5 Li py 11 -1.478900 1 Li px + 134 1.107993 7 Li pz 105 -1.095953 6 Li pz - Vector 31 Occ=0.000000D+00 E= 5.506841D-02 - MO Center= -3.2D-01, -2.7D-01, 2.8D-01, r^2= 4.6D+01 + Vector 31 Occ=0.000000D+00 E= 5.228916D-02 + MO Center= 1.6D-01, -3.7D-01, -2.2D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 5.676388 1 Li px 132 -5.676447 7 Li px - 105 5.373865 6 Li pz 134 -5.373792 7 Li pz - 16 -5.271419 1 Li py 104 5.271402 6 Li py - 11 -3.150525 1 Li px 128 3.151118 7 Li px - 101 -2.982824 6 Li pz 130 2.982029 7 Li pz + 16 6.598151 1 Li py 104 -6.597947 6 Li py + 17 -5.469250 1 Li pz 76 5.469715 5 Li pz + 74 4.397978 5 Li px 103 -4.398145 6 Li px + 12 -3.459380 1 Li py 100 3.458592 6 Li py + 13 2.863757 1 Li pz 72 -2.868472 5 Li pz - Vector 32 Occ=0.000000D+00 E= 5.506843D-02 - MO Center= -1.0D-01, 3.7D-01, -1.6D-01, r^2= 4.6D+01 + Vector 32 Occ=0.000000D+00 E= 5.228916D-02 + MO Center= -4.2D-01, 5.6D-02, -7.2D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 6.324867 5 Li py 133 -6.324595 7 Li py - 17 -4.984855 1 Li pz 76 4.984957 5 Li pz - 71 -3.511233 5 Li py 129 3.507673 7 Li py - 15 3.460066 1 Li px 132 -3.460170 7 Li px - 105 -2.864980 6 Li pz 134 2.865158 7 Li pz + 15 6.978632 1 Li px 132 -6.978935 7 Li px + 17 -4.451465 1 Li pz 76 4.451462 5 Li pz + 11 -3.654842 1 Li px 128 3.658865 7 Li px + 75 3.567260 5 Li py 133 -3.567324 7 Li py + 105 3.411336 6 Li pz 134 -3.411269 7 Li pz - Vector 33 Occ=0.000000D+00 E= 5.506844D-02 - MO Center= 4.2D-01, -9.8D-02, -1.2D-01, r^2= 4.6D+01 + Vector 33 Occ=0.000000D+00 E= 5.228917D-02 + MO Center= 2.6D-01, 3.2D-01, 2.9D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 6.539940 5 Li px 103 -6.539738 6 Li px - 17 -4.422805 1 Li pz 76 4.422981 5 Li pz - 16 3.803206 1 Li py 104 -3.803263 6 Li py - 70 -3.630262 5 Li px 99 3.627173 6 Li px - 105 2.737149 6 Li pz 134 -2.737015 7 Li pz + 75 -6.012426 5 Li py 133 6.012589 7 Li py + 105 5.792023 6 Li pz 134 -5.792228 7 Li pz + 74 5.468318 5 Li px 103 -5.468299 6 Li px + 71 3.148586 5 Li py 129 -3.150987 7 Li py + 101 -3.033183 6 Li pz 130 3.036118 7 Li pz - Vector 34 Occ=0.000000D+00 E= 5.662886D-02 - MO Center= -1.1D-03, -1.2D-03, 1.4D-03, r^2= 4.1D+01 + Vector 34 Occ=0.000000D+00 E= 5.414304D-02 + MO Center= 1.2D-04, -9.6D-04, -1.1D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.227645 2 H s 43 6.224209 3 H s - 53 6.224407 4 H s 150 6.224633 8 H s - 10 -4.599124 1 Li s 98 -4.602048 6 Li s - 69 -4.579073 5 Li s 127 -4.600577 7 Li s - 11 -2.360501 1 Li px 12 -2.360308 1 Li py + 33 6.008714 2 H s 43 6.008846 3 H s + 53 6.010296 4 H s 150 6.007631 8 H s + 10 -4.491429 1 Li s 69 -4.484008 5 Li s + 98 -4.482864 6 Li s 127 -4.472941 7 Li s + 11 -2.289748 1 Li px 12 -2.289000 1 Li py - Vector 35 Occ=0.000000D+00 E= 5.865112D-02 - MO Center= -1.2D+00, -5.6D-01, -4.2D-01, r^2= 3.2D+01 + Vector 35 Occ=0.000000D+00 E= 5.616922D-02 + MO Center= -6.6D-01, -1.0D+00, -7.3D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 31.703275 1 Li s 127 -21.264071 7 Li s - 98 -9.176490 6 Li s 13 6.582365 1 Li pz - 12 6.280963 1 Li py 11 5.823070 1 Li px - 150 4.999245 8 H s 130 4.793380 7 Li pz - 129 4.494704 7 Li py 53 -3.353425 4 H s + 10 34.041985 1 Li s 98 -16.875819 6 Li s + 69 -9.779437 5 Li s 127 -7.390006 7 Li s + 11 6.790537 1 Li px 13 6.695247 1 Li pz + 12 6.414152 1 Li py 150 5.208858 8 H s + 99 3.896670 6 Li px 101 3.803084 6 Li pz - Vector 36 Occ=0.000000D+00 E= 5.865151D-02 - MO Center= 2.5D-01, -3.4D-01, 1.3D+00, r^2= 3.2D+01 + Vector 36 Occ=0.000000D+00 E= 5.617050D-02 + MO Center= 1.1D+00, -1.5D-01, 2.6D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 30.182192 6 Li s 127 -24.020819 7 Li s - 10 -7.328739 1 Li s 99 -6.356315 6 Li px - 100 6.032752 6 Li py 101 -5.400629 6 Li pz - 128 -5.299677 7 Li px 129 4.979553 7 Li py - 43 4.759702 3 H s 130 3.879142 7 Li pz + 98 29.330189 6 Li s 69 -24.591794 5 Li s + 127 -10.036082 7 Li s 100 6.309482 6 Li py + 101 -5.706171 6 Li pz 71 5.512701 5 Li py + 10 5.296842 1 Li s 99 -5.130578 6 Li px + 72 -4.905776 5 Li pz 43 4.487436 3 H s - Vector 37 Occ=0.000000D+00 E= 5.865405D-02 - MO Center= 9.7D-01, 9.1D-01, -8.6D-01, r^2= 3.1D+01 + Vector 37 Occ=0.000000D+00 E= 5.617119D-02 + MO Center= -4.0D-01, 1.2D+00, 4.7D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 33.974978 5 Li s 98 -12.729191 6 Li s - 127 -11.316431 7 Li s 10 -9.922066 1 Li s - 72 6.728886 5 Li pz 71 -6.676032 5 Li py - 70 -6.622728 5 Li px 33 5.355357 2 H s - 101 3.089279 6 Li pz 100 -3.036749 6 Li py + 127 32.249374 7 Li s 69 -22.247216 5 Li s + 98 -7.092672 6 Li s 128 6.593290 7 Li px + 130 -6.428855 7 Li pz 129 -5.832074 7 Li py + 53 4.932441 4 H s 70 4.907462 5 Li px + 72 -4.741164 5 Li pz 33 -3.404801 2 H s - Vector 38 Occ=0.000000D+00 E= 8.424522D-02 - MO Center= -1.1D+00, -5.7D-01, -4.5D-01, r^2= 2.7D+01 + Vector 38 Occ=0.000000D+00 E= 8.182471D-02 + MO Center= -3.1D-01, -1.2D+00, -3.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 12.852139 1 Li s 127 -7.932595 7 Li s - 150 4.336447 8 H s 98 -3.687368 6 Li s - 53 -2.676769 4 H s 6 2.377419 1 Li s - 9 2.102185 1 Li pz 8 2.065240 1 Li py - 7 2.001379 1 Li px 123 -1.467433 7 Li s + 10 12.621096 1 Li s 98 -9.566120 6 Li s + 150 4.034509 8 H s 43 -3.058116 3 H s + 6 2.299837 1 Li s 69 -2.118947 5 Li s + 7 2.034741 1 Li px 9 2.015767 1 Li pz + 8 1.896195 1 Li py 94 -1.743172 6 Li s - Vector 39 Occ=0.000000D+00 E= 8.424553D-02 - MO Center= 1.3D-01, -1.9D-01, 1.1D+00, r^2= 2.7D+01 + Vector 39 Occ=0.000000D+00 E= 8.182515D-02 + MO Center= 9.5D-01, 1.6D-01, -3.3D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 11.533167 6 Li s 127 -10.045706 7 Li s - 43 3.891564 3 H s 53 -3.389557 4 H s - 10 -2.768695 1 Li s 94 2.133351 6 Li s - 95 -1.922241 6 Li px 96 1.861312 6 Li py - 123 -1.858161 7 Li s 97 -1.751915 6 Li pz + 69 11.744154 5 Li s 98 -9.353424 6 Li s + 10 -4.930226 1 Li s 33 3.754637 2 H s + 43 -2.990149 3 H s 127 2.538978 7 Li s + 65 2.139916 5 Li s 67 -1.948017 5 Li py + 68 1.828107 5 Li pz 66 -1.757166 5 Li px - Vector 40 Occ=0.000000D+00 E= 8.424619D-02 - MO Center= 9.3D-01, 7.6D-01, -6.7D-01, r^2= 2.7D+01 + Vector 40 Occ=0.000000D+00 E= 8.182592D-02 + MO Center= -6.4D-01, 1.0D+00, 6.8D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 13.388270 5 Li s 98 -5.984655 6 Li s - 33 4.518421 2 H s 127 -4.310258 7 Li s - 10 -3.093815 1 Li s 65 2.476191 5 Li s - 68 2.162376 5 Li pz 67 -2.144096 5 Li py - 66 -2.118935 5 Li px 43 -2.019384 3 H s + 127 13.593638 7 Li s 69 -7.050660 5 Li s + 53 4.346639 4 H s 98 -3.622242 6 Li s + 10 -2.921363 1 Li s 123 2.476526 7 Li s + 33 -2.254026 2 H s 124 2.160504 7 Li px + 126 -2.149255 7 Li pz 125 -2.094277 7 Li py - Vector 41 Occ=0.000000D+00 E= 9.126723D-02 - MO Center= -2.9D-07, 3.3D-06, -2.1D-07, r^2= 2.4D+01 + Vector 41 Occ=0.000000D+00 E= 8.910509D-02 + MO Center= -3.0D-06, 9.2D-06, 2.4D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.894254 1 Li pz 72 0.894259 5 Li pz - 101 -0.894252 6 Li pz 130 -0.894254 7 Li pz - 12 -0.762124 1 Li py 71 0.762126 5 Li py - 100 -0.762118 6 Li py 129 0.762123 7 Li py - 17 -0.568500 1 Li pz 76 -0.568495 5 Li pz + 12 0.944231 1 Li py 71 -0.944226 5 Li py + 100 0.944216 6 Li py 129 -0.944220 7 Li py + 16 -0.609190 1 Li py 75 0.609165 5 Li py + 104 -0.609137 6 Li py 133 0.609163 7 Li py + 8 -0.589612 1 Li py 13 -0.589183 1 Li pz - Vector 42 Occ=0.000000D+00 E= 9.126723D-02 - MO Center= 4.8D-06, 6.2D-07, 9.1D-07, r^2= 2.4D+01 + Vector 42 Occ=0.000000D+00 E= 8.910510D-02 + MO Center= -9.1D-06, -3.2D-08, -2.6D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.956307 1 Li px 70 -0.956314 5 Li px - 99 -0.956308 6 Li px 128 0.956311 7 Li px - 15 -0.607946 1 Li px 74 0.607944 5 Li px - 103 0.607951 6 Li px 132 -0.607948 7 Li px - 12 -0.592581 1 Li py 71 0.592590 5 Li py + 11 0.885306 1 Li px 70 -0.885315 5 Li px + 99 -0.885312 6 Li px 128 0.885323 7 Li px + 13 -0.750134 1 Li pz 72 -0.750127 5 Li pz + 101 0.750132 6 Li pz 130 0.750125 7 Li pz + 15 -0.571162 1 Li px 74 0.571159 5 Li px - Vector 43 Occ=0.000000D+00 E= 1.068205D-01 - MO Center= -1.7D-05, 3.9D-07, -3.0D-05, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.049395D-01 + MO Center= 2.8D-05, -2.2D-05, -1.4D-05, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.716879 1 Li s 69 4.716518 5 Li s - 98 4.716158 6 Li s 127 4.716421 7 Li s - 33 -3.135184 2 H s 43 -3.134935 3 H s - 53 -3.135056 4 H s 150 -3.135262 8 H s - 15 -1.087031 1 Li px 16 -1.086995 1 Li py + 10 5.681680 1 Li s 69 5.681713 5 Li s + 98 5.681905 6 Li s 127 5.680898 7 Li s + 33 -4.501146 2 H s 43 -4.501289 3 H s + 53 -4.500897 4 H s 150 -4.501096 8 H s + 15 -1.112867 1 Li px 16 -1.112809 1 Li py - Vector 44 Occ=0.000000D+00 E= 1.174803D-01 - MO Center= -2.6D-01, 3.4D-01, -6.3D-01, r^2= 2.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.149037D-01 + MO Center= 3.2D-01, 3.6D-01, 6.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 32.948069 6 Li s 127 -20.464785 7 Li s - 10 -9.757431 1 Li s 43 -7.769455 3 H s - 99 -5.747576 6 Li px 100 5.008544 6 Li py - 53 4.825394 4 H s 128 -4.773300 7 Li px - 129 4.034140 7 Li py 11 -3.937544 1 Li px + 10 32.949693 1 Li s 69 -19.112007 5 Li s + 98 -8.229693 6 Li s 150 -8.018642 8 H s + 127 -5.602560 7 Li s 11 5.428343 1 Li px + 12 5.150565 1 Li py 33 4.648530 2 H s + 70 4.362532 5 Li px 71 4.084661 5 Li py - Vector 45 Occ=0.000000D+00 E= 1.174818D-01 - MO Center= 6.7D-01, 1.3D-01, 8.9D-02, r^2= 2.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.149064D-01 + MO Center= -5.8D-01, -6.2D-02, 3.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 29.934681 1 Li s 127 -25.641470 7 Li s - 150 -7.058637 8 H s 98 -6.849978 6 Li s - 53 6.046273 4 H s 13 5.750758 1 Li pz - 130 5.415652 7 Li pz 12 4.762216 1 Li py - 129 4.427219 7 Li py 101 3.949174 6 Li pz + 69 27.326484 5 Li s 98 -25.445039 6 Li s + 127 -9.720818 7 Li s 10 7.841740 1 Li s + 33 -6.649026 2 H s 43 6.190116 3 H s + 72 5.822454 5 Li pz 101 5.677339 6 Li pz + 130 4.466818 7 Li pz 13 4.322371 1 Li pz - Vector 46 Occ=0.000000D+00 E= 1.174857D-01 - MO Center= -4.1D-01, -4.6D-01, 5.4D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.149086D-01 + MO Center= 2.6D-01, -2.9D-01, -6.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 34.515052 5 Li s 10 -14.630475 1 Li s - 127 -11.359573 7 Li s 98 -8.534410 6 Li s - 33 -8.135020 2 H s 70 -5.424078 5 Li px - 71 -5.127201 5 Li py 72 4.783498 5 Li pz - 11 -3.873036 1 Li px 65 3.879111 5 Li s + 127 32.198270 7 Li s 98 -21.152916 6 Li s + 53 -7.831888 4 H s 69 -7.114238 5 Li s + 128 5.467377 7 Li px 43 5.147488 3 H s + 129 -5.131200 7 Li py 99 4.617408 6 Li px + 100 -4.281329 6 Li py 123 3.958999 7 Li s - Vector 47 Occ=0.000000D+00 E= 1.249445D-01 - MO Center= -1.2D-04, -1.4D-04, 1.4D-04, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.224590D-01 + MO Center= -2.8D-05, -1.3D-04, -1.6D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.600288 2 H s 43 16.598202 3 H s - 53 16.598333 4 H s 150 16.598210 8 H s - 10 -11.734796 1 Li s 69 -11.745480 5 Li s - 98 -11.735377 6 Li s 127 -11.735674 7 Li s - 11 -3.473480 1 Li px 12 -3.473537 1 Li py + 33 16.453643 2 H s 43 16.453738 3 H s + 53 16.454575 4 H s 150 16.452587 8 H s + 10 -11.433464 1 Li s 69 -11.438834 5 Li s + 98 -11.438651 6 Li s 127 -11.443668 7 Li s + 11 -3.459674 1 Li px 12 -3.459168 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.571085D-01 - MO Center= -2.7D-01, -2.7D-01, 3.2D-01, r^2= 1.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.563509D-01 + MO Center= 3.0D-01, -2.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 2.984655 6 Li pz 130 -2.984861 7 Li pz - 11 2.740181 1 Li px 128 -2.739986 7 Li px - 12 -2.725221 1 Li py 100 2.725300 6 Li py - 105 -2.600152 6 Li pz 134 2.600174 7 Li pz - 97 -2.458030 6 Li pz 126 2.458138 7 Li pz + 13 2.950210 1 Li pz 72 -2.950023 5 Li pz + 70 -2.914742 5 Li px 99 2.914792 6 Li px + 17 -2.578551 1 Li pz 76 2.578523 5 Li pz + 74 2.547603 5 Li px 103 -2.547604 6 Li px + 9 -2.455946 1 Li pz 68 2.455806 5 Li pz - Vector 49 Occ=0.000000D+00 E= 1.571086D-01 - MO Center= 2.3D-01, 3.0D-01, 1.1D-01, r^2= 1.9D+01 + Vector 49 Occ=0.000000D+00 E= 1.563510D-01 + MO Center= -2.1D-02, 4.3D-01, -1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 -3.100765 5 Li py 129 3.101011 7 Li py - 70 2.859830 5 Li px 99 -2.860095 6 Li px - 75 2.701289 5 Li py 133 -2.701312 7 Li py - 67 2.553626 5 Li py 125 -2.553741 7 Li py - 74 -2.491416 5 Li px 103 2.491440 6 Li px + 71 3.420358 5 Li py 129 -3.420138 7 Li py + 75 -2.989432 5 Li py 133 2.989408 7 Li py + 67 -2.847330 5 Li py 125 2.847100 7 Li py + 11 1.874890 1 Li px 128 -1.874716 7 Li px + 13 -1.706466 1 Li pz 70 -1.713869 5 Li px - Vector 50 Occ=0.000000D+00 E= 1.571086D-01 - MO Center= 3.9D-02, -3.7D-02, -4.3D-01, r^2= 1.9D+01 + Vector 50 Occ=0.000000D+00 E= 1.563510D-01 + MO Center= -2.8D-01, -2.2D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.453734 1 Li pz 72 -3.453546 5 Li pz - 17 -3.008602 1 Li pz 76 3.008581 5 Li pz - 9 -2.844275 1 Li pz 68 2.844062 5 Li pz - 70 -1.933541 5 Li px 99 1.933639 6 Li px - 12 -1.824273 1 Li py 100 1.824334 6 Li py + 101 3.011154 6 Li pz 130 -3.011024 7 Li pz + 11 2.810962 1 Li px 128 -2.810738 7 Li px + 105 -2.631781 6 Li pz 134 2.631773 7 Li pz + 97 -2.506644 6 Li pz 126 2.506485 7 Li pz + 12 -2.457824 1 Li py 15 -2.456811 1 Li px - Vector 51 Occ=0.000000D+00 E= 1.601435D-01 - MO Center= -1.4D-01, 1.7D-01, -5.0D-01, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 1.590908D-01 + MO Center= 1.9D-01, 2.3D-01, 5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.853479 6 Li s 127 -5.048509 7 Li s - 94 3.426775 6 Li s 42 -2.777764 3 H s - 43 2.558031 3 H s 123 -2.524207 7 Li s - 52 2.046179 4 H s 53 -1.884283 4 H s - 95 -1.865249 6 Li px 124 -1.855465 7 Li px + 10 6.312154 1 Li s 69 -4.085696 5 Li s + 6 3.745529 1 Li s 149 -2.829799 8 H s + 150 2.556836 8 H s 65 -2.424278 5 Li s + 7 1.923424 1 Li px 66 1.885162 5 Li px + 95 1.841793 6 Li px 32 1.831646 2 H s - Vector 52 Occ=0.000000D+00 E= 1.601436D-01 - MO Center= 4.5D-01, 1.7D-01, 1.0D-01, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 1.590910D-01 + MO Center= -4.9D-01, 9.7D-02, -6.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.633441 1 Li s 127 -5.006369 7 Li s - 6 3.316563 1 Li s 149 -2.688433 8 H s - 123 -2.503093 7 Li s 150 2.475755 8 H s - 98 -2.271690 6 Li s 9 2.090640 1 Li pz - 126 2.081745 7 Li pz 68 2.057744 5 Li pz + 98 5.680867 6 Li s 69 -4.880414 5 Li s + 94 3.370399 6 Li s 65 -2.895476 5 Li s + 42 -2.546461 3 H s 43 2.300687 3 H s + 32 2.187649 2 H s 97 -2.181483 6 Li pz + 68 -2.167944 5 Li pz 9 -2.111594 1 Li pz - Vector 53 Occ=0.000000D+00 E= 1.601441D-01 - MO Center= -3.1D-01, -3.4D-01, 4.0D-01, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 1.590915D-01 + MO Center= 2.9D-01, -3.3D-01, -4.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.446179 5 Li s 65 3.721930 5 Li s - 10 -3.153844 1 Li s 32 -3.017215 2 H s - 33 2.778176 2 H s 127 -2.330415 7 Li s - 98 -1.961356 6 Li s 72 1.640123 5 Li pz - 66 -1.588732 5 Li px 6 -1.576601 1 Li s + 127 6.597588 7 Li s 123 3.913201 7 Li s + 98 -3.132097 6 Li s 52 -2.956773 4 H s + 53 2.671144 4 H s 69 -2.025733 5 Li s + 94 -1.857853 6 Li s 124 1.761554 7 Li px + 95 1.701643 6 Li px 66 1.682563 5 Li px - Vector 54 Occ=0.000000D+00 E= 1.908919D-01 - MO Center= 6.1D-02, -6.4D-02, 9.6D-01, r^2= 1.8D+01 + Vector 54 Occ=0.000000D+00 E= 1.880860D-01 + MO Center= -6.0D-01, -7.2D-01, -6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 14.360041 6 Li s 127 -13.458938 7 Li s - 94 -9.124695 6 Li s 123 8.551978 7 Li s - 95 4.705127 6 Li px 96 -4.641086 6 Li py - 124 4.503982 7 Li px 125 -4.439930 7 Li py - 99 -3.412294 6 Li px 100 3.387838 6 Li py + 10 17.622288 1 Li s 6 -10.946010 1 Li s + 98 -6.798474 6 Li s 69 -6.146172 5 Li s + 7 -5.170050 1 Li px 9 -5.024352 1 Li pz + 8 -4.959505 1 Li py 127 -4.677653 7 Li s + 94 4.222878 6 Li s 11 3.999814 1 Li px - Vector 55 Occ=0.000000D+00 E= 1.908923D-01 - MO Center= -6.6D-01, -5.4D-01, -2.6D-01, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 1.880874D-01 + MO Center= 9.9D-01, -7.5D-02, 8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 15.623860 1 Li s 6 -9.927544 1 Li s - 127 -9.111068 7 Li s 98 -7.707166 6 Li s - 123 5.789540 7 Li s 9 -5.262133 1 Li pz - 94 4.897112 6 Li s 8 -4.322568 1 Li py - 7 -4.174289 1 Li px 126 -3.808734 7 Li pz + 98 -14.948723 6 Li s 69 13.779172 5 Li s + 94 9.285002 6 Li s 65 -8.558666 5 Li s + 96 4.830580 6 Li py 97 -4.612284 6 Li pz + 67 4.572779 5 Li py 68 -4.354513 5 Li pz + 100 -3.578239 6 Li py 101 3.487366 6 Li pz - Vector 56 Occ=0.000000D+00 E= 1.908946D-01 - MO Center= 6.0D-01, 6.1D-01, -7.1D-01, r^2= 1.8D+01 + Vector 56 Occ=0.000000D+00 E= 1.880878D-01 + MO Center= -3.9D-01, 8.0D-01, 5.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 17.015117 5 Li s 65 -10.811262 5 Li s - 10 -6.803406 1 Li s 127 -5.176854 7 Li s - 66 5.061817 5 Li px 67 5.046795 5 Li py - 98 -5.034680 6 Li s 68 -4.875076 5 Li pz - 6 4.322949 1 Li s 33 3.974549 2 H s + 127 16.957600 7 Li s 123 -10.533590 7 Li s + 69 -9.202043 5 Li s 98 -6.529482 6 Li s + 65 5.715754 5 Li s 124 -5.300430 7 Li px + 126 4.773894 7 Li pz 125 4.508601 7 Li py + 94 4.055883 6 Li s 128 3.984359 7 Li px - Vector 57 Occ=0.000000D+00 E= 2.562689D-01 - MO Center= 1.0D-06, 8.3D-07, 3.9D-07, r^2= 1.1D+01 + Vector 57 Occ=0.000000D+00 E= 2.552754D-01 + MO Center= -3.9D-06, 3.2D-06, 7.1D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.952012 2 H s 43 4.952013 3 H s - 53 4.952013 4 H s 150 4.951993 8 H s - 10 -3.550265 1 Li s 69 -3.550264 5 Li s - 98 -3.550173 6 Li s 127 -3.550183 7 Li s - 32 0.768824 2 H s 42 0.768851 3 H s + 33 4.825082 2 H s 43 4.825065 3 H s + 53 4.825086 4 H s 150 4.825081 8 H s + 10 -3.458261 1 Li s 69 -3.458356 5 Li s + 98 -3.458486 6 Li s 127 -3.458282 7 Li s + 32 0.802444 2 H s 42 0.802372 3 H s - Vector 58 Occ=0.000000D+00 E= 2.792580D-01 - MO Center= 8.5D-06, 6.1D-06, -4.5D-06, r^2= 1.1D+01 + Vector 58 Occ=0.000000D+00 E= 2.781221D-01 + MO Center= -1.2D-06, 8.0D-06, 3.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.273513 2 H s 43 9.273550 3 H s - 53 9.273558 4 H s 150 9.273517 8 H s - 10 -6.272768 1 Li s 69 -6.272841 5 Li s - 98 -6.272457 6 Li s 127 -6.272472 7 Li s - 32 -4.027932 2 H s 42 -4.027904 3 H s + 33 9.199401 2 H s 43 9.199396 3 H s + 53 9.199415 4 H s 150 9.199416 8 H s + 10 -6.206583 1 Li s 69 -6.206675 5 Li s + 98 -6.206766 6 Li s 127 -6.206602 7 Li s + 32 -4.026451 2 H s 42 -4.026517 3 H s - Vector 59 Occ=0.000000D+00 E= 2.915515D-01 - MO Center= -7.9D-06, -1.5D-05, -1.1D-06, r^2= 1.0D+01 + Vector 59 Occ=0.000000D+00 E= 2.906235D-01 + MO Center= -2.0D-01, -4.7D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.930746 1 Li dyz 87 -0.930584 5 Li dyz - 116 -0.930768 6 Li dyz 145 0.930619 7 Li dyz - 7 0.688637 1 Li px 66 -0.688450 5 Li px - 95 -0.688820 6 Li px 124 0.688364 7 Li px - 26 -0.569432 1 Li dxz 85 0.569352 5 Li dxz + 6 12.888769 1 Li s 94 -8.004835 6 Li s + 10 6.858052 1 Li s 7 5.899375 1 Li px + 9 5.786734 1 Li pz 8 5.542670 1 Li py + 98 -4.259428 6 Li s 95 3.898908 6 Li px + 97 3.786229 6 Li pz 65 -3.485271 5 Li s - Vector 60 Occ=0.000000D+00 E= 2.915515D-01 - MO Center= 3.5D-06, 1.9D-05, 2.2D-06, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.906252D-01 + MO Center= 4.8D-01, 4.7D-02, -7.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.865977 1 Li dxy 84 0.866140 5 Li dxy - 113 -0.866026 6 Li dxy 142 -0.866093 7 Li dxy - 26 -0.745929 1 Li dxz 85 0.745898 5 Li dxz - 114 -0.745898 6 Li dxz 143 0.745975 7 Li dxz - 9 0.640605 1 Li pz 68 0.640974 5 Li pz + 65 11.401172 5 Li s 94 -10.113369 6 Li s + 69 6.066634 5 Li s 67 -5.378218 5 Li py + 98 -5.380880 6 Li s 68 5.122547 5 Li pz + 96 -4.850624 6 Li py 66 -4.739377 5 Li px + 97 4.595284 6 Li pz 95 4.072822 6 Li px - Vector 61 Occ=0.000000D+00 E= 2.926344D-01 - MO Center= -5.0D-01, -2.4D-01, -1.8D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 2.906281D-01 + MO Center= -2.8D-01, 4.2D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 12.816524 1 Li s 123 -8.440730 7 Li s - 10 6.883143 1 Li s 9 5.928150 1 Li pz - 8 5.730608 1 Li py 7 5.472880 1 Li px - 127 -4.533748 7 Li s 126 4.144772 7 Li pz - 125 3.947083 7 Li py 94 -3.920821 6 Li s + 123 13.352876 7 Li s 127 7.105515 7 Li s + 65 -6.410347 5 Li s 124 6.036735 7 Li px + 126 -5.968098 7 Li pz 125 -5.844012 7 Li py + 94 -4.107296 6 Li s 69 -3.410749 5 Li s + 52 3.379299 4 H s 66 3.193143 5 Li px - Vector 62 Occ=0.000000D+00 E= 2.926348D-01 - MO Center= 1.0D-01, -1.3D-01, 5.3D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 2.913113D-01 + MO Center= 6.4D-06, 4.7D-06, 5.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 12.147856 6 Li s 123 -9.796336 7 Li s - 98 6.524624 6 Li s 95 -5.664563 6 Li px - 96 5.488111 6 Li py 127 -5.261303 7 Li s - 97 -5.085086 6 Li pz 124 -4.705989 7 Li px - 125 4.529974 7 Li py 126 3.858589 7 Li pz + 28 -0.841722 1 Li dyz 87 0.841836 5 Li dyz + 116 0.842050 6 Li dyz 145 -0.842147 7 Li dyz + 25 0.779809 1 Li dxy 84 0.779729 5 Li dxy + 113 -0.779914 6 Li dxy 142 -0.779755 7 Li dxy + 7 -0.620705 1 Li px 66 0.620849 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.926381D-01 - MO Center= 4.0D-01, 3.8D-01, -3.6D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 2.913113D-01 + MO Center= 9.6D-06, 1.4D-05, -1.5D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 13.710296 5 Li s 69 7.363617 5 Li s - 68 6.136558 5 Li pz 66 -6.082154 5 Li px - 67 -6.107354 5 Li py 94 -5.037048 6 Li s - 123 -4.593593 7 Li s 6 -4.079552 1 Li s - 32 3.384429 2 H s 98 -2.705180 6 Li s + 26 0.936338 1 Li dxz 85 -0.936458 5 Li dxz + 114 0.936273 6 Li dxz 143 -0.936180 7 Li dxz + 8 0.690916 1 Li py 67 -0.690938 5 Li py + 96 0.690738 6 Li py 125 -0.690376 7 Li py + 25 -0.521997 1 Li dxy 84 -0.521969 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 3.006232D-01 - MO Center= -7.1D-02, -8.0D-02, 3.1D-01, r^2= 9.4D+00 + Vector 64 Occ=0.000000D+00 E= 3.004270D-01 + MO Center= -2.3D-01, 1.7D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.217437 6 Li dzz 146 -1.217434 7 Li dzz - 97 -0.988871 6 Li pz 126 0.988725 7 Li pz - 27 0.791460 1 Li dyy 115 -0.791462 6 Li dyy - 24 -0.718790 1 Li dxx 141 0.718789 7 Li dxx - 8 0.642812 1 Li py 96 -0.642815 6 Li py + 24 1.053791 1 Li dxx 141 -1.053793 7 Li dxx + 29 -1.037712 1 Li dzz 88 1.037709 5 Li dzz + 86 -0.885293 5 Li dyy 144 0.885290 7 Li dyy + 7 0.834764 1 Li px 124 -0.834776 7 Li px + 9 -0.822024 1 Li pz 68 0.822041 5 Li pz - Vector 65 Occ=0.000000D+00 E= 3.006232D-01 - MO Center= 1.0D-01, 5.2D-02, 8.4D-03, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 3.004270D-01 + MO Center= -1.5D-02, -3.2D-01, 1.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.000585 5 Li dxx 112 -1.000575 6 Li dxx - 86 -0.931529 5 Li dyy 144 0.931524 7 Li dyy - 66 -0.812746 5 Li px 95 0.812567 6 Li px - 27 -0.789513 1 Li dyy 115 0.789520 6 Li dyy - 67 0.756582 5 Li py 125 -0.756508 7 Li py + 27 1.227143 1 Li dyy 115 -1.227142 6 Li dyy + 8 0.972131 1 Li py 96 -0.972119 6 Li py + 117 0.674103 6 Li dzz 146 -0.674104 7 Li dzz + 29 -0.615339 1 Li dzz 88 0.615341 5 Li dzz + 24 -0.611785 1 Li dxx 141 0.611790 7 Li dxx - Vector 66 Occ=0.000000D+00 E= 3.006232D-01 - MO Center= -3.1D-02, 2.8D-02, -3.2D-01, r^2= 9.5D+00 + Vector 66 Occ=0.000000D+00 E= 3.004270D-01 + MO Center= 2.5D-01, 1.5D-01, 2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.232992 1 Li dzz 88 -1.232993 5 Li dzz - 9 1.001463 1 Li pz 68 -1.001487 5 Li pz - 24 -0.703291 1 Li dxx 141 0.703294 7 Li dxx - 86 0.643333 5 Li dyy 144 -0.643336 7 Li dyy - 83 0.589646 5 Li dxx 112 -0.589650 6 Li dxx + 83 1.087385 5 Li dxx 112 -1.087380 6 Li dxx + 117 1.014240 6 Li dzz 146 -1.014238 7 Li dzz + 66 -0.861443 5 Li px 95 0.861314 6 Li px + 86 -0.850783 5 Li dyy 144 0.850782 7 Li dyy + 97 -0.803479 6 Li pz 126 0.803477 7 Li pz - Vector 67 Occ=0.000000D+00 E= 3.466151D-01 - MO Center= -2.3D-01, 2.8D-01, -4.5D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 3.456128D-01 + MO Center= 4.7D-01, 2.4D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.914360 1 Li pz 68 -5.914328 5 Li pz - 67 -4.887655 5 Li py 125 4.887595 7 Li py - 7 -4.331599 1 Li px 124 4.331475 7 Li px - 25 -3.116394 1 Li dxy 84 3.116467 5 Li dxy - 13 -2.886381 1 Li pz 72 2.886415 5 Li pz + 66 6.031375 5 Li px 95 -6.031558 6 Li px + 67 -4.552345 5 Li py 125 4.552346 7 Li py + 97 4.477963 6 Li pz 126 -4.477936 7 Li pz + 87 -3.177433 5 Li dyz 116 3.177187 6 Li dyz + 70 -2.946546 5 Li px 99 2.946492 6 Li px - Vector 68 Occ=0.000000D+00 E= 3.466152D-01 - MO Center= 4.8D-01, 8.5D-03, 5.3D-03, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 3.456131D-01 + MO Center= 5.8D-02, -2.3D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 6.225186 5 Li px 95 -6.225126 6 Li px - 67 -3.861114 5 Li py 125 3.861168 7 Li py - 8 3.775915 1 Li py 96 -3.775848 6 Li py - 87 -3.280193 5 Li dyz 116 3.280090 6 Li dyz - 70 -3.038072 5 Li px 99 3.038080 6 Li px + 9 -5.360562 1 Li pz 68 5.360537 5 Li pz + 8 5.290142 1 Li py 96 -5.290187 6 Li py + 67 3.239268 5 Li py 125 -3.239317 7 Li py + 97 -3.168900 6 Li pz 126 3.168874 7 Li pz + 25 2.823782 1 Li dxy 84 -2.823931 5 Li dxy - Vector 69 Occ=0.000000D+00 E= 3.466152D-01 - MO Center= -2.5D-01, -2.9D-01, 4.5D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 3.456133D-01 + MO Center= -5.3D-01, -1.1D-02, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.868606 6 Li pz 126 -5.868739 7 Li pz - 8 -4.897692 1 Li py 96 4.897602 6 Li py - 7 4.471503 1 Li px 124 -4.471371 7 Li px - 113 -3.092407 6 Li dxy 142 3.092210 7 Li dxy - 101 -2.864069 6 Li pz 130 2.864111 7 Li pz + 7 6.392952 1 Li px 124 -6.392959 7 Li px + 28 -3.367664 1 Li dyz 145 3.367754 7 Li dyz + 97 3.284362 6 Li pz 126 -3.284341 7 Li pz + 8 -3.237441 1 Li py 96 3.237471 6 Li py + 9 -3.155459 1 Li pz 68 3.155502 5 Li pz - Vector 70 Occ=0.000000D+00 E= 3.614563D-01 - MO Center= 9.9D-02, -1.3D-01, 2.6D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.605809D-01 + MO Center= -1.3D-01, -1.7D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 10.603149 6 Li s 127 -6.819917 7 Li s - 94 5.468049 6 Li s 42 -4.948030 3 H s - 123 -3.517086 7 Li s 95 -3.419117 6 Li px - 10 -3.241504 1 Li s 52 3.182607 4 H s - 124 -3.032085 7 Li px 43 -2.798257 3 H s + 10 10.873309 1 Li s 69 -5.927411 5 Li s + 6 5.658797 1 Li s 149 -5.086227 8 H s + 98 -3.438975 6 Li s 7 3.320544 1 Li px + 65 -3.084860 5 Li s 8 2.870966 1 Li py + 150 -2.877041 8 H s 66 2.803164 5 Li px - Vector 71 Occ=0.000000D+00 E= 3.614567D-01 - MO Center= -2.8D-01, -6.4D-02, -4.8D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.605823D-01 + MO Center= 2.9D-01, -1.8D-02, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.907335 1 Li s 127 -8.158883 7 Li s - 6 5.109182 1 Li s 149 -4.623021 8 H s - 123 -4.207446 7 Li s 52 3.807137 4 H s - 9 3.416024 1 Li pz 126 3.236669 7 Li pz - 8 2.802844 1 Li py 97 2.626443 6 Li pz + 98 -9.256865 6 Li s 69 8.796558 5 Li s + 94 -4.817520 6 Li s 65 4.577984 5 Li s + 42 4.329827 3 H s 32 -4.114721 2 H s + 97 3.413755 6 Li pz 68 3.365823 5 Li pz + 96 -2.730829 6 Li py 67 -2.682263 5 Li py - Vector 72 Occ=0.000000D+00 E= 3.614587D-01 - MO Center= 1.8D-01, 2.0D-01, -2.1D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.605841D-01 + MO Center= -1.6D-01, 1.9D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.261977 5 Li s 65 5.807831 5 Li s - 32 -5.255149 2 H s 10 -4.318240 1 Li s - 127 -3.772248 7 Li s 98 -3.171033 6 Li s - 66 -3.029482 5 Li px 33 -2.971962 2 H s - 67 -2.890253 5 Li py 68 2.763943 5 Li pz + 127 11.037194 7 Li s 123 5.744172 7 Li s + 98 -5.300209 6 Li s 52 -5.162688 4 H s + 69 -3.617960 5 Li s 124 3.233456 7 Li px + 53 -2.920182 4 H s 125 -2.883923 7 Li py + 94 -2.758443 6 Li s 95 2.632592 6 Li px - Vector 73 Occ=0.000000D+00 E= 3.777449D-01 - MO Center= 4.3D-06, -1.6D-06, 1.4D-06, r^2= 9.1D+00 + Vector 73 Occ=0.000000D+00 E= 3.772519D-01 + MO Center= -4.1D-06, 4.4D-06, 2.2D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.170650 1 Li dzz 88 1.170632 5 Li dzz - 117 1.170666 6 Li dzz 146 1.170643 7 Li dzz - 27 -0.999774 1 Li dyy 86 -0.999723 5 Li dyy - 115 -0.999760 6 Li dyy 144 -0.999757 7 Li dyy - 9 0.580979 1 Li pz 68 0.580925 5 Li pz + 27 1.257641 1 Li dyy 86 1.257665 5 Li dyy + 115 1.257639 6 Li dyy 144 1.257668 7 Li dyy + 29 -0.751299 1 Li dzz 88 -0.751327 5 Li dzz + 117 -0.751332 6 Li dzz 146 -0.751318 7 Li dzz + 8 0.626051 1 Li py 67 -0.626143 5 Li py - Vector 74 Occ=0.000000D+00 E= 3.777449D-01 - MO Center= 3.1D-06, 5.2D-06, 8.9D-07, r^2= 9.1D+00 + Vector 74 Occ=0.000000D+00 E= 3.772519D-01 + MO Center= -5.8D-07, 5.3D-06, -1.6D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.253054 1 Li dxx 83 1.253093 5 Li dxx - 112 1.253091 6 Li dxx 141 1.253090 7 Li dxx - 27 -0.774520 1 Li dyy 86 -0.774574 5 Li dyy - 115 -0.774517 6 Li dyy 144 -0.774548 7 Li dyy - 7 0.621864 1 Li px 66 -0.621894 5 Li px + 24 1.159898 1 Li dxx 83 1.159884 5 Li dxx + 112 1.159872 6 Li dxx 141 1.159871 7 Li dxx + 29 -1.018466 1 Li dzz 88 -1.018437 5 Li dzz + 117 -1.018435 6 Li dzz 146 -1.018417 7 Li dzz + 7 0.577468 1 Li px 66 -0.577366 5 Li px - Vector 75 Occ=0.000000D+00 E= 3.953570D-01 - MO Center= 6.1D-01, 3.7D-01, 3.4D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 3.947708D-01 + MO Center= -2.5D-01, 6.7D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 10.713432 8 H s 10 9.904169 1 Li s - 52 -5.887256 4 H s 127 -5.442644 7 Li s - 150 -3.726907 8 H s 124 -3.252926 7 Li px - 96 -3.062323 6 Li py 68 -3.021723 5 Li pz - 42 -2.747051 3 H s 98 -2.539547 6 Li s + 42 10.275239 3 H s 98 9.403613 6 Li s + 149 -7.136161 8 H s 10 -6.530722 1 Li s + 43 -3.573130 3 H s 8 -3.205259 1 Li py + 66 2.895086 5 Li px 126 2.859009 7 Li pz + 96 2.539568 6 Li py 150 2.481562 8 H s - Vector 76 Occ=0.000000D+00 E= 3.953580D-01 - MO Center= 6.5D-02, -1.4D-01, -5.5D-01, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 3.947717D-01 + MO Center= -1.4D-02, -5.5D-03, 4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 9.094634 4 H s 127 8.408221 7 Li s - 42 -7.739883 3 H s 98 -7.155784 6 Li s - 32 -3.657956 2 H s 69 -3.381995 5 Li s - 53 -3.163849 4 H s 97 2.927852 6 Li pz - 43 2.692629 3 H s 67 2.679972 5 Li py + 32 8.287606 2 H s 149 -8.150318 8 H s + 69 7.585069 5 Li s 10 -7.459226 1 Li s + 42 -3.708380 3 H s 52 3.571119 4 H s + 98 -3.394055 6 Li s 127 3.268427 7 Li s + 33 -2.882074 2 H s 150 2.834175 8 H s - Vector 77 Occ=0.000000D+00 E= 3.953586D-01 - MO Center= -6.7D-01, -2.3D-01, 2.1D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.947726D-01 + MO Center= 2.6D-01, -6.6D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 10.162277 2 H s 69 9.395998 5 Li s - 42 -7.316077 3 H s 98 -6.764264 6 Li s - 33 -3.535452 2 H s 95 3.190648 6 Li px - 125 2.861897 7 Li py 9 -2.804091 1 Li pz - 66 -2.594225 5 Li px 43 2.545172 3 H s + 52 10.337310 4 H s 127 9.461823 7 Li s + 32 -7.000642 2 H s 69 -6.407613 5 Li s + 53 -3.594990 4 H s 67 3.213981 5 Li py + 7 -2.917255 1 Li px 97 2.882249 6 Li pz + 125 -2.506517 7 Li py 33 2.434514 2 H s - Vector 78 Occ=0.000000D+00 E= 4.379428D-01 - MO Center= -8.5D-06, -8.2D-06, 8.7D-06, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 4.367806D-01 + MO Center= -8.1D-06, -4.0D-06, -1.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.144963 1 Li s 65 3.144895 5 Li s - 94 3.144961 6 Li s 123 3.144961 7 Li s - 24 -1.530194 1 Li dxx 27 -1.530195 1 Li dyy - 29 -1.530193 1 Li dzz 83 -1.530185 5 Li dxx - 86 -1.530184 5 Li dyy 88 -1.530184 5 Li dzz + 6 3.158624 1 Li s 65 3.158575 5 Li s + 94 3.158546 6 Li s 123 3.158561 7 Li s + 24 -1.535810 1 Li dxx 27 -1.535811 1 Li dyy + 29 -1.535814 1 Li dzz 83 -1.535807 5 Li dxx + 86 -1.535803 5 Li dyy 88 -1.535810 5 Li dzz - Vector 79 Occ=0.000000D+00 E= 4.568495D-01 - MO Center= 1.1D-06, -2.7D-06, 2.4D-06, r^2= 9.6D+00 + Vector 79 Occ=0.000000D+00 E= 4.565796D-01 + MO Center= -1.0D-06, -7.6D-06, -1.0D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.534709 1 Li px 66 -1.534693 5 Li px - 95 -1.534724 6 Li px 124 1.534693 7 Li px - 24 1.281472 1 Li dxx 83 1.281473 5 Li dxx - 112 1.281479 6 Li dxx 141 1.281482 7 Li dxx - 8 -0.951408 1 Li py 67 0.951404 5 Li py + 7 1.440987 1 Li px 66 -1.440944 5 Li px + 95 -1.440983 6 Li px 124 1.440942 7 Li px + 9 -1.208924 1 Li pz 24 1.203613 1 Li dxx + 68 -1.208922 5 Li pz 83 1.203611 5 Li dxx + 97 1.208925 6 Li pz 112 1.203606 6 Li dxx - Vector 80 Occ=0.000000D+00 E= 4.568495D-01 - MO Center= -4.0D-06, -6.1D-07, 9.4D-07, r^2= 9.6D+00 + Vector 80 Occ=0.000000D+00 E= 4.565796D-01 + MO Center= -3.4D-07, 5.1D-06, -7.7D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.435364 1 Li pz 68 1.435351 5 Li pz - 97 -1.435352 6 Li pz 126 -1.435371 7 Li pz - 8 -1.222831 1 Li py 67 1.222819 5 Li py - 96 -1.222824 6 Li py 125 1.222835 7 Li py - 29 1.198528 1 Li dzz 88 1.198521 5 Li dzz + 8 1.529918 1 Li py 67 -1.529920 5 Li py + 96 1.529900 6 Li py 125 -1.529911 7 Li py + 27 1.277907 1 Li dyy 86 1.277898 5 Li dyy + 115 1.277903 6 Li dyy 144 1.277908 7 Li dyy + 9 -0.965907 1 Li pz 68 -0.965914 5 Li pz - Vector 81 Occ=0.000000D+00 E= 4.848610D-01 - MO Center= -4.8D-02, 5.4D-02, -9.0D-02, r^2= 7.7D+00 + Vector 81 Occ=0.000000D+00 E= 4.845768D-01 + MO Center= 1.4D-02, 1.4D-02, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.605101 6 Li s 123 -2.593581 7 Li s - 98 2.259695 6 Li s 66 -1.582283 5 Li px - 7 -1.470091 1 Li px 8 1.428819 1 Li py - 124 -1.393880 7 Li px 67 1.316641 5 Li py - 87 1.303505 5 Li dyz 95 -1.281684 6 Li px + 6 4.097424 1 Li s 65 -3.572408 5 Li s + 10 1.950227 1 Li s 69 -1.700294 5 Li s + 96 1.586901 6 Li py 125 1.558141 7 Li py + 124 1.533350 7 Li px 95 1.504573 6 Li px + 67 1.380882 5 Li py 8 1.352135 1 Li py - Vector 82 Occ=0.000000D+00 E= 4.848613D-01 - MO Center= 8.9D-02, -6.3D-03, -3.4D-03, r^2= 7.7D+00 + Vector 82 Occ=0.000000D+00 E= 4.845770D-01 + MO Center= 3.5D-03, -3.2D-02, -5.6D-04, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -3.815122 7 Li s 6 3.628649 1 Li s - 97 1.877287 6 Li pz 68 1.866883 5 Li pz - 127 -1.872157 7 Li s 10 1.780734 1 Li s - 9 1.729722 1 Li pz 126 1.719330 7 Li pz - 113 -1.467334 6 Li dxy 84 -1.451267 5 Li dxy + 123 -3.162563 7 Li s 65 3.069124 5 Li s + 6 2.313347 1 Li s 94 -2.219920 6 Li s + 9 2.042708 1 Li pz 97 2.047819 6 Li pz + 68 2.001273 5 Li pz 126 1.996143 7 Li pz + 113 -1.557828 6 Li dxy 25 -1.549717 1 Li dxy - Vector 83 Occ=0.000000D+00 E= 4.848615D-01 - MO Center= -4.1D-02, -4.8D-02, 9.4D-02, r^2= 7.7D+00 + Vector 83 Occ=0.000000D+00 E= 4.845773D-01 + MO Center= -1.8D-02, 1.8D-02, -1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 4.534182 5 Li s 6 -2.805142 1 Li s - 69 2.225219 5 Li s 95 -1.615395 6 Li px - 124 -1.518953 7 Li px 125 -1.436605 7 Li py - 7 -1.425107 1 Li px 10 -1.376625 1 Li s - 96 -1.340156 6 Li py 66 -1.328660 5 Li px + 94 4.160925 6 Li s 123 -3.486967 7 Li s + 98 1.980625 6 Li s 127 -1.659875 7 Li s + 66 -1.570432 5 Li px 8 1.549151 1 Li py + 7 -1.533484 1 Li px 67 1.512216 5 Li py + 124 -1.362474 7 Li px 125 1.337849 7 Li py - Vector 84 Occ=0.000000D+00 E= 5.242232D-01 - MO Center= -1.0D-01, 8.8D-02, 5.5D-01, r^2= 8.7D+00 + Vector 84 Occ=0.000000D+00 E= 5.231519D-01 + MO Center= -2.8D-01, -4.6D-01, -3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.815299 7 Li s 98 -8.265529 6 Li s - 52 -5.173694 4 H s 42 4.356862 3 H s - 126 3.394341 7 Li pz 124 -3.309735 7 Li px - 125 3.292733 7 Li py 146 -3.057410 7 Li dzz - 97 -2.893922 6 Li pz 95 -2.770793 6 Li px + 10 10.983224 1 Li s 149 -5.806230 8 H s + 98 -5.402657 6 Li s 8 -3.756075 1 Li py + 9 -3.730392 1 Li pz 7 -3.706174 1 Li px + 69 -3.626769 5 Li s 27 -3.234816 1 Li dyy + 29 -3.138838 1 Li dzz 24 -3.048416 1 Li dxx + + Vector 85 Occ=0.000000D+00 E= 5.231528D-01 + MO Center= 5.5D-01, -2.2D-03, 2.9D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.022741 5 Li s 98 -9.063797 6 Li s + 32 -4.769887 2 H s 42 4.791504 3 H s + 66 3.152587 5 Li px 95 -3.165675 6 Li px + 68 -3.039527 5 Li pz 97 -3.053798 6 Li pz + 67 3.002773 5 Li py 96 3.017062 6 Li py + + Vector 86 Occ=0.000000D+00 E= 5.231536D-01 + MO Center= -2.7D-01, 4.6D-01, 3.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 10.936159 7 Li s 52 -5.781588 4 H s + 69 -5.524992 5 Li s 125 3.742225 7 Li py + 98 -3.708280 6 Li s 126 3.715940 7 Li pz + 124 -3.686941 7 Li px 144 -3.228860 7 Li dyy + 146 -3.130676 7 Li dzz 141 -3.022305 7 Li dxx + + Vector 87 Occ=0.000000D+00 E= 5.669126D-01 + MO Center= 2.4D-02, 3.9D-01, 2.4D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 -3.326747 8 H s 42 3.127069 3 H s + 150 -2.855340 8 H s 43 2.683897 3 H s + 96 2.585919 6 Li py 8 -2.558918 1 Li py + 115 2.326361 6 Li dyy 27 -2.288813 1 Li dyy + 68 1.595028 5 Li pz 124 1.573191 7 Li px + + Vector 88 Occ=0.000000D+00 E= 5.669132D-01 + MO Center= -2.1D-01, -5.1D-02, 1.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.304759 2 H s 33 2.836360 2 H s + 95 2.291007 6 Li px 42 -2.266992 3 H s + 9 -2.196029 1 Li pz 66 -2.150631 5 Li px + 112 -2.089768 6 Li dxx 29 -2.014132 1 Li dzz + 68 2.016833 5 Li pz 149 -1.980015 8 H s + + Vector 89 Occ=0.000000D+00 E= 5.669141D-01 + MO Center= 1.9D-01, -3.4D-01, -1.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.841925 4 H s 53 3.297170 4 H s + 67 2.509652 5 Li py 86 -2.306985 5 Li dyy + 125 -2.283620 7 Li py 32 -2.170898 2 H s + 97 2.074611 6 Li pz 7 -2.060729 1 Li px + 144 1.992723 7 Li dyy 117 -1.960614 6 Li dzz + + Vector 90 Occ=0.000000D+00 E= 5.934723D-01 + MO Center= 3.4D-01, 6.2D-02, 7.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 4.023549 5 Li px 95 -4.023437 6 Li px + 87 -2.973583 5 Li dyz 116 2.973630 6 Li dyz + 97 2.525019 6 Li pz 126 -2.524840 7 Li pz + 67 -2.269842 5 Li py 125 2.269986 7 Li py + 113 -1.866078 6 Li dxy 142 1.866102 7 Li dxy + + Vector 91 Occ=0.000000D+00 E= 5.934725D-01 + MO Center= 1.6D-03, -1.3D-01, -8.7D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.363465 1 Li py 96 -3.363405 6 Li py + 9 -2.861773 1 Li pz 68 2.861791 5 Li pz + 97 -2.789866 6 Li pz 126 2.789781 7 Li pz + 26 -2.485771 1 Li dxz 114 2.485752 6 Li dxz + 67 2.288168 5 Li py 125 -2.288200 7 Li py + + Vector 92 Occ=0.000000D+00 E= 5.934726D-01 + MO Center= -3.4D-01, 6.7D-02, -6.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.029304 1 Li px 124 -4.029052 7 Li px + 28 -2.977809 1 Li dyz 145 2.977825 7 Li dyz + 67 2.482301 5 Li py 125 -2.482518 7 Li py + 9 -2.299117 1 Li pz 68 2.299347 5 Li pz + 85 -1.834712 5 Li dxz 143 1.834652 7 Li dxz + + Vector 93 Occ=0.000000D+00 E= 5.946731D-01 + MO Center= -2.0D-06, 7.7D-06, 2.2D-06, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.857684 2 H s 43 8.857707 3 H s + 53 8.857673 4 H s 150 8.857700 8 H s + 10 -5.908593 1 Li s 69 -5.908699 5 Li s + 98 -5.908701 6 Li s 127 -5.908752 7 Li s + 32 -4.510733 2 H s 42 -4.510667 3 H s + + Vector 94 Occ=0.000000D+00 E= 6.651641D-01 + MO Center= -3.1D-01, -4.8D-01, -4.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.971585 1 Li s 7 6.232083 1 Li px + 9 5.800895 1 Li pz 8 5.704568 1 Li py + 94 -5.425180 6 Li s 65 -4.760286 5 Li s + 95 3.631597 6 Li px 66 3.367676 5 Li px + 97 3.200500 6 Li pz 67 2.839954 5 Li py + + Vector 95 Occ=0.000000D+00 E= 6.651667D-01 + MO Center= 6.5D-01, 6.1D-03, -6.6D-03, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.004638 5 Li s 94 -9.908407 6 Li s + 67 -5.476980 5 Li py 96 -5.438785 6 Li py + 68 5.358210 5 Li pz 97 5.319864 6 Li pz + 66 -3.988058 5 Li px 95 3.921931 6 Li px + 87 -2.549960 5 Li dyz 116 2.542267 6 Li dyz + + Vector 96 Occ=0.000000D+00 E= 6.651703D-01 + MO Center= -3.4D-01, 4.8D-01, 4.5D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.068282 7 Li s 124 6.205871 7 Li px + 126 -5.873660 7 Li pz 125 -5.801321 7 Li py + 65 -5.119043 5 Li s 94 -4.620469 6 Li s + 66 3.445551 5 Li px 95 3.247343 6 Li px + 68 -3.113200 5 Li pz 96 -2.842888 6 Li py + + Vector 97 Occ=0.000000D+00 E= 9.590591D-01 + MO Center= -9.7D-05, 2.7D-02, 9.5D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.313187 1 Li py 96 -1.313177 6 Li py + 27 0.891153 1 Li dyy 115 -0.891136 6 Li dyy + 9 -0.668098 1 Li pz 68 0.668114 5 Li pz + 97 -0.663508 6 Li pz 126 0.663513 7 Li pz + 66 0.649661 5 Li px 95 -0.649650 6 Li px + + Vector 98 Occ=0.000000D+00 E= 9.590591D-01 + MO Center= 1.0D-02, -2.5D-02, 9.8D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.265964 5 Li py 125 -1.265949 7 Li py + 7 0.889042 1 Li px 124 -0.889080 7 Li px + 9 -0.870427 1 Li pz 68 0.870411 5 Li pz + 86 -0.859124 5 Li dyy 144 0.859079 7 Li dyy + 24 0.603308 1 Li dxx 141 -0.603358 7 Li dxx + + Vector 99 Occ=0.000000D+00 E= 9.590591D-01 + MO Center= -1.0D-02, -1.9D-03, -9.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.070653 5 Li px 95 -1.070626 6 Li px + 97 1.068870 6 Li pz 126 -1.068866 7 Li pz + 83 -0.726567 5 Li dxx 112 0.726540 6 Li dxx + 117 -0.725361 6 Li dzz 146 0.725343 7 Li dzz + 7 0.719892 1 Li px 9 -0.721665 1 Li pz + + Vector 100 Occ=0.000000D+00 E= 9.638891D-01 + MO Center= -6.7D-08, 2.1D-06, 1.7D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.688831 1 Li s 65 3.688794 5 Li s + 94 3.688776 6 Li s 123 3.688763 7 Li s + 24 -1.543654 1 Li dxx 27 -1.543633 1 Li dyy + 29 -1.543626 1 Li dzz 83 -1.543639 5 Li dxx + 86 -1.543627 5 Li dyy 88 -1.543646 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.960470D-01 + MO Center= -1.4D-01, 1.6D-01, -1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.161287 6 Li s 42 5.605726 3 H s + 94 3.125662 6 Li s 10 -2.455952 1 Li s + 149 -2.234513 8 H s 69 -2.005708 5 Li s + 32 -1.824834 2 H s 127 -1.699666 7 Li s + 43 -1.587445 3 H s 52 -1.546385 4 H s + + Vector 102 Occ=0.000000D+00 E= 9.960474D-01 + MO Center= 9.8D-02, 5.5D-02, 1.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.621158 1 Li s 149 5.114287 8 H s + 69 -3.733438 5 Li s 32 -3.396773 2 H s + 6 2.851628 1 Li s 127 -2.283242 7 Li s + 52 -2.077334 4 H s 65 -1.893990 5 Li s + 150 -1.448265 8 H s 9 1.380851 1 Li pz + + Vector 103 Occ=0.000000D+00 E= 9.960476D-01 + MO Center= 4.5D-02, -2.2D-01, -4.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.484359 7 Li s 52 4.989747 4 H s + 69 -4.496453 5 Li s 32 -4.090976 2 H s + 123 2.782283 7 Li s 65 -2.281107 5 Li s + 67 1.477190 5 Li py 125 -1.474639 7 Li py + 53 -1.413033 4 H s 33 1.158486 2 H s + + Vector 104 Occ=0.000000D+00 E= 1.005363D+00 + MO Center= 4.4D-07, -1.1D-08, 2.9D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.639485 1 Li dxz 79 -0.639485 5 Li dxz + 108 0.639485 6 Li dxz 137 -0.639486 7 Li dxz + 27 0.604238 1 Li dyy 86 0.604241 5 Li dyy + 115 0.604241 6 Li dyy 144 0.604239 7 Li dyy + 26 -0.490660 1 Li dxz 85 0.490661 5 Li dxz + + Vector 105 Occ=0.000000D+00 E= 1.005363D+00 + MO Center= 5.1D-07, 8.8D-08, 5.2D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.562947 1 Li dxy 78 0.562945 5 Li dxy + 107 -0.562948 6 Li dxy 136 -0.562948 7 Li dxy + 22 -0.544673 1 Li dyz 81 0.544676 5 Li dyz + 110 0.544673 6 Li dyz 139 -0.544673 7 Li dyz + 29 0.531913 1 Li dzz 88 0.531917 5 Li dzz + + Vector 106 Occ=0.000000D+00 E= 1.107447D+00 + MO Center= -2.0D-07, -3.2D-07, -5.4D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.598859 1 Li dzz 88 0.598857 5 Li dzz + 117 0.598858 6 Li dzz 146 0.598856 7 Li dzz + 9 0.538483 1 Li pz 68 0.538479 5 Li pz + 97 -0.538480 6 Li pz 126 -0.538476 7 Li pz + 24 -0.467418 1 Li dxx 83 -0.467418 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 1.107447D+00 + MO Center= 1.2D-07, -2.1D-07, 4.5D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.615613 1 Li dyy 86 0.615617 5 Li dyy + 115 0.615614 6 Li dyy 144 0.615614 7 Li dyy + 8 0.553544 1 Li py 67 -0.553556 5 Li py + 96 0.553544 6 Li py 125 -0.553545 7 Li py + 24 -0.421638 1 Li dxx 83 -0.421635 5 Li dxx + + Vector 108 Occ=0.000000D+00 E= 1.125045D+00 + MO Center= -3.2D-02, -3.0D-02, -4.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 1.802114 8 H s 149 -1.011942 8 H s + 6 -0.935467 1 Li s 33 -0.867099 2 H s + 10 0.774538 1 Li s 26 -0.634519 1 Li dxz + 108 0.614756 6 Li dxz 28 -0.610825 1 Li dyz + 139 0.594104 7 Li dyz 85 -0.577584 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 1.125045D+00 + MO Center= 2.4D-02, 3.7D-02, -1.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.599355 2 H s 53 -1.083272 4 H s + 32 -0.898082 2 H s 65 -0.830242 5 Li s + 84 -0.818788 5 Li dxy 43 -0.793727 3 H s + 142 -0.787365 7 Li dxy 19 0.768428 1 Li dxy + 113 -0.769732 6 Li dxy 25 -0.738310 1 Li dxy + + Vector 110 Occ=0.000000D+00 E= 1.125045D+00 + MO Center= 7.6D-03, -7.2D-03, 5.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.583712 3 H s 53 -1.380974 4 H s + 42 -0.889298 3 H s 94 -0.822121 6 Li s + 52 0.775451 4 H s 123 0.716881 7 Li s + 98 0.680699 6 Li s 114 -0.680293 6 Li dxz + 143 -0.667949 7 Li dxz 116 0.652014 6 Li dyz + + Vector 111 Occ=0.000000D+00 E= 1.264058D+00 + MO Center= -4.2D-02, 6.8D-02, -3.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.800029 6 Li s 42 -2.397456 3 H s + 10 -1.538072 1 Li s 149 1.316933 8 H s + 43 0.963218 3 H s 94 0.867855 6 Li s + 113 -0.839221 6 Li dxy 116 -0.816638 6 Li dyz + 69 -0.746574 5 Li s 114 0.739318 6 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.264059D+00 + MO Center= 2.7D-02, -7.5D-02, -2.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.673682 7 Li s 52 -2.289234 4 H s + 69 -1.882522 5 Li s 32 1.611847 2 H s + 53 0.919734 4 H s 123 0.828718 7 Li s + 142 -0.821399 7 Li dxy 145 0.800152 7 Li dyz + 143 -0.665522 7 Li dxz 33 -0.647584 2 H s + + Vector 113 Occ=0.000000D+00 E= 1.264059D+00 + MO Center= 1.4D-02, 7.0D-03, 6.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.377327 1 Li s 69 -2.042169 5 Li s + 149 -2.035507 8 H s 32 1.748546 2 H s + 127 -0.926074 7 Li s 150 0.817799 8 H s + 26 0.812996 1 Li dxz 52 0.792918 4 H s + 6 0.736779 1 Li s 85 0.739257 5 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.335877D+00 + MO Center= -6.9D-07, 2.0D-06, 1.5D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.370374 2 H s 43 3.370372 3 H s + 53 3.370369 4 H s 150 3.370377 8 H s + 32 -2.994114 2 H s 42 -2.994112 3 H s + 52 -2.994114 4 H s 149 -2.994118 8 H s + 6 2.029598 1 Li s 65 2.029636 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.367466D+00 + MO Center= 6.1D-02, -1.9D-01, -5.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.724676 1 Li py 96 -1.724680 6 Li py + 66 1.177695 5 Li px 95 -1.177682 6 Li px + 26 -1.088100 1 Li dxz 114 1.088095 6 Li dxz + 9 -1.061368 1 Li pz 68 1.061362 5 Li pz + 20 0.883828 1 Li dxz 108 -0.883825 6 Li dxz + + Vector 116 Occ=0.000000D+00 E= 1.367466D+00 + MO Center= -1.6D-01, 8.3D-02, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.613662 1 Li px 124 -1.613663 7 Li px + 9 -1.411237 1 Li pz 68 1.411233 5 Li pz + 67 1.148177 5 Li py 125 -1.148174 7 Li py + 28 -1.018063 1 Li dyz 145 1.018062 7 Li dyz + 25 0.890349 1 Li dxy 84 -0.890352 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.367466D+00 + MO Center= 1.0D-01, 1.1D-01, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.613833 6 Li pz 126 -1.613834 7 Li pz + 67 -1.337342 5 Li py 125 1.337343 7 Li py + 66 1.290033 5 Li px 95 -1.290030 6 Li px + 113 -1.018167 6 Li dxy 142 1.018166 7 Li dxy + 85 0.843735 5 Li dxz 143 -0.843734 7 Li dxz + + Vector 118 Occ=0.000000D+00 E= 1.399800D+00 + MO Center= 5.6D-07, -1.5D-07, 1.5D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.587517 2 H py 48 0.587518 3 H py + 58 -0.587517 4 H py 155 0.587517 8 H py + 21 0.566510 1 Li dyy 80 0.566516 5 Li dyy + 109 0.566530 6 Li dyy 138 0.566527 7 Li dyy + 8 0.338190 1 Li py 67 -0.338190 5 Li py + + Vector 119 Occ=0.000000D+00 E= 1.399800D+00 + MO Center= -4.4D-07, -1.3D-07, -3.4D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.519111 2 H pz 49 0.519125 3 H pz + 59 0.519128 4 H pz 156 -0.519108 8 H pz + 23 -0.500569 1 Li dzz 37 -0.498489 2 H px + 47 -0.498496 3 H px 57 0.498492 4 H px + 82 -0.500585 5 Li dzz 111 -0.500547 6 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.403268D+00 + MO Center= -1.2D-01, -1.2D-01, -4.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.847025 1 Li s 65 -7.447105 5 Li s + 10 3.726146 1 Li s 69 -2.817966 5 Li s + 29 -2.225424 1 Li dzz 27 -1.943200 1 Li dyy + 24 -1.931833 1 Li dxx 88 1.877313 5 Li dzz + 149 -1.630459 8 H s 86 1.373873 5 Li dyy + + Vector 121 Occ=0.000000D+00 E= 1.403268D+00 + MO Center= 3.3D-01, -1.2D-01, 5.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.141286 6 Li s 65 -7.191562 5 Li s + 6 -3.987481 1 Li s 98 3.459055 6 Li s + 69 -2.721299 5 Li s 112 -2.078754 6 Li dxx + 123 2.037795 7 Li s 115 -1.931092 6 Li dyy + 83 1.795933 5 Li dxx 117 -1.653413 6 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.403269D+00 + MO Center= -2.1D-01, 2.4D-01, 3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.544710 7 Li s 94 -5.584476 6 Li s + 127 3.990152 7 Li s 65 -3.053429 5 Li s + 146 -2.272955 7 Li dzz 144 -2.156308 7 Li dyy + 98 -2.113188 6 Li s 141 -2.103462 7 Li dxx + 6 -1.906694 1 Li s 52 -1.745949 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.509466D+00 + MO Center= 1.2D-01, -1.5D-01, -2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.191562 1 Li pz 68 -1.191554 5 Li pz + 25 -1.010189 1 Li dxy 84 1.010190 5 Li dxy + 8 -0.940582 1 Li py 96 0.940579 6 Li py + 66 -0.804622 5 Li px 95 0.804612 6 Li px + 26 0.797409 1 Li dxz 114 -0.797408 6 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.509466D+00 + MO Center= -3.1D-01, -6.5D-02, 4.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.235064 1 Li px 124 -1.235051 7 Li px + 28 -1.047064 1 Li dyz 145 1.047066 7 Li dyz + 8 -0.829067 1 Li py 96 0.829068 6 Li py + 18 -0.716871 1 Li dxx 135 0.716889 7 Li dxx + 26 0.702874 1 Li dxz 114 -0.702872 6 Li dxz + + Vector 125 Occ=0.000000D+00 E= 1.509466D+00 + MO Center= 1.9D-01, 2.2D-01, 2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.089078 6 Li pz 126 -1.089075 7 Li pz + 67 -1.032518 5 Li py 125 1.032517 7 Li py + 66 0.949378 5 Li px 95 -0.949370 6 Li px + 113 -0.923299 6 Li dxy 142 0.923299 7 Li dxy + 85 0.875356 5 Li dxz 143 -0.875355 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.542799D+00 + MO Center= 6.9D-07, -1.5D-05, -2.0D-05, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.731992 1 Li s 65 13.731767 5 Li s + 94 13.731670 6 Li s 123 13.731396 7 Li s + 24 -4.659281 1 Li dxx 27 -4.659273 1 Li dyy + 29 -4.659269 1 Li dzz 83 -4.659202 5 Li dxx + 86 -4.659215 5 Li dyy 88 -4.659197 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.553318D+00 + MO Center= -2.8D-01, 2.4D-01, -1.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.255005 6 Li s 65 -4.283729 5 Li s + 112 -3.512021 6 Li dxx 115 -3.461211 6 Li dyy + 6 -3.407413 1 Li s 117 -3.354316 6 Li dzz + 83 2.047193 5 Li dxx 43 -1.805199 3 H s + 27 1.738166 1 Li dyy 90 -1.611634 6 Li s + + Vector 128 Occ=0.000000D+00 E= 1.553318D+00 + MO Center= 9.5D-02, 7.9D-02, 3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.470616 1 Li s 65 -6.596126 5 Li s + 29 -3.369474 1 Li dzz 24 -3.083283 1 Li dxx + 27 -2.999504 1 Li dyy 88 2.817154 5 Li dzz + 83 2.313580 5 Li dxx 86 2.229798 5 Li dyy + 123 -1.659981 7 Li s 150 -1.652176 8 H s + + Vector 129 Occ=0.000000D+00 E= 1.553318D+00 + MO Center= 1.8D-01, -3.1D-01, -1.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.129461 7 Li s 65 -5.165758 5 Li s + 144 -3.518903 7 Li dyy 141 -3.351377 7 Li dxx + 146 -3.317183 7 Li dzz 86 2.350948 5 Li dyy + 6 -2.276320 1 Li s 53 -1.780773 4 H s + 83 1.723844 5 Li dxx 88 1.689652 5 Li dzz + + Vector 130 Occ=0.000000D+00 E= 1.658923D+00 + MO Center= 1.8D-05, -7.2D-05, -1.0D-04, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.295092 1 Li s 65 10.293378 5 Li s + 94 10.292513 6 Li s 123 10.289800 7 Li s + 24 -3.584752 1 Li dxx 27 -3.584750 1 Li dyy + 29 -3.584749 1 Li dzz 83 -3.583868 5 Li dxx + 86 -3.583869 5 Li dyy 88 -3.583865 5 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.666662D+00 + MO Center= -3.7D-01, -6.0D-01, -5.7D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.344340 1 Li s 24 -7.656492 1 Li dxx + 27 -7.665689 1 Li dyy 29 -7.664979 1 Li dzz + 94 -6.468357 6 Li s 65 -6.106036 5 Li s + 2 -3.762886 1 Li s 7 -3.588076 1 Li px + 21 -3.519718 1 Li dyy 23 -3.509194 1 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.666663D+00 + MO Center= 8.3D-01, 7.7D-03, -7.9D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.055497 5 Li s 94 -11.942591 6 Li s + 83 -6.455176 5 Li dxx 86 -6.431530 5 Li dyy + 88 -6.432245 5 Li dzz 112 6.395018 6 Li dxx + 115 6.370930 6 Li dyy 117 6.371635 6 Li dzz + 61 -3.162310 5 Li s 77 -3.146933 5 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.666665D+00 + MO Center= -4.5D-01, 5.9D-01, 5.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.591677 7 Li s 141 -7.790723 7 Li dxx + 144 -7.795800 7 Li dyy 146 -7.795485 7 Li dzz + 65 -5.778478 5 Li s 94 -5.618153 6 Li s + 119 -3.827064 7 Li s 124 -3.580638 7 Li px + 138 -3.556537 7 Li dyy 140 -3.551881 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 2.957851D+00 + MO Center= -2.8D-07, -1.6D-06, -1.2D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.448308 2 H s 43 2.448319 3 H s + 53 2.448321 4 H s 150 2.448306 8 H s + 10 -1.840749 1 Li s 69 -1.840759 5 Li s + 98 -1.840762 6 Li s 127 -1.840774 7 Li s + 6 1.668628 1 Li s 65 1.668624 5 Li s + + Vector 135 Occ=0.000000D+00 E= 2.989741D+00 + MO Center= -5.0D-02, 5.3D-02, -8.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.239151 3 H s 51 -2.105561 4 H s + 42 -1.894603 3 H s 52 1.781569 4 H s + 40 -1.251092 3 H s 43 1.191668 3 H s + 50 1.176450 4 H s 53 -1.120568 4 H s + 94 -0.582066 6 Li s 123 0.547338 7 Li s + + Vector 136 Occ=0.000000D+00 E= 2.989741D+00 + MO Center= -9.6D-02, -1.9D-01, 1.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.787965 2 H s 51 -1.610960 4 H s + 32 -1.512842 2 H s 41 -1.441154 3 H s + 52 1.363075 4 H s 148 1.264192 8 H s + 42 1.219398 3 H s 149 -1.069664 8 H s + 30 -0.998998 2 H s 33 0.951558 2 H s + + Vector 137 Occ=0.000000D+00 E= 2.989741D+00 + MO Center= 1.5D-01, 1.3D-01, 8.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.341435 8 H s 31 -1.975726 2 H s + 149 -1.981148 8 H s 32 1.671713 2 H s + 147 -1.308242 8 H s 150 1.246104 8 H s + 30 1.103907 2 H s 33 -1.051469 2 H s + 6 -0.608650 1 Li s 65 0.513593 5 Li s + + Vector 138 Occ=0.000000D+00 E= 4.114005D+00 + MO Center= -5.5D-02, -5.3D-02, -4.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.647378 3 H pz 56 -0.647377 4 H pz + 97 0.544463 6 Li pz 126 -0.544463 7 Li pz + 49 -0.510760 3 H pz 59 0.510760 4 H pz + 34 0.364879 2 H px 44 -0.364879 3 H px + 35 -0.356340 2 H py 55 0.356340 4 H py + + Vector 139 Occ=0.000000D+00 E= 4.114005D+00 + MO Center= 1.2D-02, 9.7D-02, -1.2D-03, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.503749 3 H py 152 -0.503748 8 H py + 54 -0.462614 4 H px 151 0.462614 8 H px + 34 -0.451095 2 H px 44 0.451096 3 H px + 8 -0.423668 1 Li py 96 0.423667 6 Li py + 35 0.409961 2 H py 55 -0.409961 4 H py + + Vector 140 Occ=0.000000D+00 E= 4.114005D+00 + MO Center= 4.3D-02, -4.4D-02, 4.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.648175 2 H pz 153 -0.648176 8 H pz + 9 -0.545134 1 Li pz 68 0.545135 5 Li pz + 39 -0.511390 2 H pz 156 0.511390 8 H pz + 35 0.356161 2 H py 55 -0.356161 4 H py + 54 -0.350974 4 H px 151 0.350974 8 H px + + Vector 141 Occ=0.000000D+00 E= 4.162347D+00 + MO Center= -1.9D-01, -4.2D-01, -2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.777469 1 Li s 10 -1.468587 1 Li s + 149 -1.216404 8 H s 94 -1.075603 6 Li s + 27 -0.996792 1 Li dyy 29 -0.914737 1 Li dzz + 24 -0.889962 1 Li dxx 98 0.888687 6 Li s + 115 0.750015 6 Li dyy 2 -0.738576 1 Li s + + Vector 142 Occ=0.000000D+00 E= 4.162347D+00 + MO Center= 4.2D-01, 3.7D-02, -5.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.550193 5 Li s 94 -1.392028 6 Li s + 69 -1.280811 5 Li s 98 1.150127 6 Li s + 32 -1.060868 2 H s 42 0.952628 3 H s + 83 -0.928502 5 Li dxx 112 0.872890 6 Li dxx + 88 -0.801332 5 Li dzz 86 -0.713450 5 Li dyy + + Vector 143 Occ=0.000000D+00 E= 4.162347D+00 + MO Center= -2.3D-01, 3.8D-01, 2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.817538 7 Li s 127 -1.501704 7 Li s + 52 -1.243826 4 H s 144 -0.994913 7 Li dyy + 146 -0.952019 7 Li dzz 141 -0.917728 7 Li dxx + 65 -0.912971 5 Li s 69 0.754325 5 Li s + 119 -0.755227 7 Li s 86 0.676862 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 4.192746D+00 + MO Center= 1.4D-08, -2.3D-08, 2.1D-07, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.529353 2 H px 44 0.529353 3 H px + 54 -0.529353 4 H px 151 -0.529353 8 H px + 37 -0.490201 2 H px 47 -0.490200 3 H px + 57 0.490200 4 H px 154 0.490201 8 H px + 7 0.397994 1 Li px 66 -0.397993 5 Li px + + Vector 145 Occ=0.000000D+00 E= 4.192746D+00 + MO Center= -8.6D-09, 6.5D-07, 1.2D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.519963 2 H py 45 -0.519962 3 H py + 55 0.519962 4 H py 152 -0.519963 8 H py + 38 -0.481505 2 H py 48 0.481504 3 H py + 58 -0.481504 4 H py 155 0.481505 8 H py + 36 0.396904 2 H pz 46 -0.396903 3 H pz + + Vector 146 Occ=0.000000D+00 E= 4.385319D+00 + MO Center= -1.3D-01, 1.1D-01, -8.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.820919 3 H s 52 -1.590599 4 H s + 94 1.078535 6 Li s 123 -0.942116 7 Li s + 43 -0.828289 3 H s 53 0.723525 4 H s + 49 0.680769 3 H pz 46 -0.620449 3 H pz + 47 0.622974 3 H px 48 -0.614406 3 H py + + Vector 147 Occ=0.000000D+00 E= 4.385319D+00 + MO Center= -6.3D-02, -3.2D-01, 1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.455097 2 H s 52 -1.369751 4 H s + 42 -1.016287 3 H s 149 0.930939 8 H s + 65 0.861859 5 Li s 123 -0.811307 7 Li s + 33 -0.661887 2 H s 53 0.623065 4 H s + 94 -0.601948 6 Li s 6 0.551399 1 Li s + + Vector 148 Occ=0.000000D+00 E= 4.385319D+00 + MO Center= 1.9D-01, 2.1D-01, 8.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.884921 8 H s 32 -1.501790 2 H s + 6 1.116444 1 Li s 65 -0.889514 5 Li s + 150 -0.857403 8 H s 156 -0.698608 8 H pz + 33 0.683127 2 H s 155 -0.646645 8 H py + 153 0.637696 8 H pz 154 -0.640316 8 H px + + Vector 149 Occ=0.000000D+00 E= 4.501826D+00 + MO Center= -1.6D-07, -5.4D-07, 4.2D-07, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.330407 1 Li s 65 1.330404 5 Li s + 94 1.330405 6 Li s 123 1.330404 7 Li s + 32 -1.229942 2 H s 42 -1.229940 3 H s + 52 -1.229940 4 H s 149 -1.229942 8 H s + 33 1.195100 2 H s 43 1.195099 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.530389D+00 + MO Center= 3.4D-07, 8.7D-07, 4.6D-07, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.188720 2 H s 43 1.188720 3 H s + 53 1.188720 4 H s 150 1.188720 8 H s + 10 -0.790041 1 Li s 69 -0.790038 5 Li s + 98 -0.790038 6 Li s 127 -0.790040 7 Li s + 32 -0.745774 2 H s 42 -0.745775 3 H s + + Vector 151 Occ=0.000000D+00 E= 4.643638D+00 + MO Center= -4.9D-01, -4.4D-01, -6.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.414156 1 Li s 10 -1.793356 1 Li s + 65 -1.692496 5 Li s 2 1.537278 1 Li s + 1 -1.436383 1 Li s 123 -0.994766 7 Li s + 8 0.910270 1 Li py 7 0.892182 1 Li px + 69 0.889023 5 Li s 9 0.845069 1 Li pz + + Vector 152 Occ=0.000000D+00 E= 4.643638D+00 + MO Center= 8.0D-01, -8.3D-02, 5.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.906638 6 Li s 65 2.665463 5 Li s + 98 1.526777 6 Li s 69 -1.400090 5 Li s + 90 -1.308759 6 Li s 89 1.222862 6 Li s + 61 1.200166 5 Li s 60 -1.121396 5 Li s + 97 0.840867 6 Li pz 68 0.789384 5 Li pz + + Vector 153 Occ=0.000000D+00 E= 4.643639D+00 + MO Center= -3.1D-01, 5.2D-01, 6.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.303340 7 Li s 94 -1.747084 6 Li s + 127 -1.735144 7 Li s 119 1.487380 7 Li s + 65 -1.435265 5 Li s 118 -1.389759 7 Li s + 98 0.917691 6 Li s 124 0.920047 7 Li px + 125 -0.831303 7 Li py 126 -0.810248 7 Li pz center of mass -------------- - x = -0.00000012 y = -0.00000010 z = -0.00000002 + x = -0.00000005 y = -0.00000009 z = -0.00000002 moments of inertia (a.u.) ------------------ - 171.467880737418 0.000001543913 -0.000012274626 - 0.000001543913 171.467879028653 -0.000011090979 - -0.000012274626 -0.000011090979 171.467878410138 + 171.514245643197 -0.000008619490 -0.000006958947 + -0.000008619490 171.514231146339 -0.000006460817 + -0.000006958947 -0.000006460817 171.514243866208 Multipole analysis of the density --------------------------------- @@ -5598,20 +10736,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000000 0.000000 -0.000001 - 1 0 1 0 -0.000001 0.000000 0.000000 -0.000001 + 1 1 0 0 -0.000000 0.000000 0.000000 -0.000001 + 1 0 1 0 -0.000000 0.000000 0.000000 -0.000001 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 - 2 2 0 0 -12.834711 -28.235991 -28.235991 43.637271 - 2 1 1 0 -0.000003 -0.000002 -0.000002 0.000002 - 2 1 0 1 -0.000002 -0.000006 -0.000006 0.000009 - 2 0 2 0 -12.834711 -28.235991 -28.235991 43.637271 - 2 0 1 1 -0.000001 -0.000004 -0.000004 0.000007 - 2 0 0 2 -12.834711 -28.235991 -28.235991 43.637271 + 2 2 0 0 -12.840874 -28.242672 -28.242672 43.644470 + 2 1 1 0 0.000003 0.000001 0.000001 0.000002 + 2 1 0 1 0.000001 -0.000001 -0.000001 0.000003 + 2 0 2 0 -12.840874 -28.242676 -28.242676 43.644477 + 2 0 1 1 0.000001 -0.000001 -0.000001 0.000003 + 2 0 0 2 -12.840873 -28.242672 -28.242672 43.644470 Line search: - step= 1.00 grad=-3.4D-05 hess= 2.6D-06 energy= -32.601058 mode=restrict - new step= 4.00 predicted energy= -32.601122 + step= 1.00 grad=-1.6D-05 hess= 3.5D-06 energy= -32.601076 mode=downhill + new step= 2.29 predicted energy= -32.601082 + 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 @@ -5625,14 +10771,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.85339781 -0.85339781 -0.85339783 - 2 h 1.0000 -0.93019110 -0.93019112 0.93019094 - 3 h 1.0000 -0.93019120 0.93019105 -0.93019123 - 4 h 1.0000 0.93019105 -0.93019117 -0.93019115 - 5 li 3.0000 0.85339762 0.85339763 -0.85339775 - 6 li 3.0000 0.85339776 -0.85339784 0.85339773 - 7 li 3.0000 -0.85339783 0.85339777 0.85339775 - 8 h 1.0000 0.93019145 0.93019141 0.93019140 + 1 li 3.0000 -0.85674802 -0.85674819 -0.85674799 + 2 h 1.0000 -0.92841309 -0.92841313 0.92841316 + 3 h 1.0000 -0.92841321 0.92841346 -0.92841313 + 4 h 1.0000 0.92841326 -0.92841330 -0.92841319 + 5 li 3.0000 0.85674795 0.85674802 -0.85674796 + 6 li 3.0000 0.85674796 -0.85674792 0.85674801 + 7 li 3.0000 -0.85674792 0.85674795 0.85674794 + 8 h 1.0000 0.92841300 0.92841303 0.92841304 Atomic Mass ----------- @@ -5641,13 +10787,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 25.7620730570 + Effective nuclear repulsion energy (a.u.) 25.7094619556 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000011137 -0.0000011018 -0.0000005946 + -0.0000002270 -0.0000007078 -0.0000002468 NWChem DFT Module @@ -5681,9 +10827,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -5709,7 +10855,7 @@ 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. @@ -5721,899 +10867,1608 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 9.01859E-06 - Largest S eigenvalue : 9.01860E-06 + Smallest S eigenvalue : 9.23123E-06 + Largest S eigenvalue : 9.23124E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: - 9.02D-06 9.02D-06 9.02D-06 + 9.23D-06 9.23D-06 9.23D-06 Loading old vectors from job with title : - Time after variat. SCF: 103.6 - Time prior to 1st pass: 103.6 + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000117313828 + Grid integrated density: 16.000114169331 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.6011177005 -5.84D+01 1.26D-04 2.05D-05 106.9 - Grid integrated density: 16.000117466343 + d= 0,ls=0.0,diis 1 -32.6010804663 -5.83D+01 6.24D-05 8.85D-06 16.6 + Grid integrated density: 16.000114337426 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.6011217356 -4.04D-06 2.08D-05 1.36D-06 110.2 - Grid integrated density: 16.000117308751 + d= 0,ls=0.0,diis 2 -32.6010813129 -8.47D-07 1.38D-05 1.35D-07 16.9 + Grid integrated density: 16.000114369993 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -32.6011220579 -3.22D-07 4.26D-06 9.13D-08 113.4 + d= 0,ls=0.0,diis 3 -32.6010813445 -3.16D-08 1.62D-06 9.71D-09 17.2 - Total DFT energy = -32.601122057906 - One electron energy = -93.793617811185 - Coulomb energy = 44.598257514908 - Exchange-Corr. energy = -9.167834818592 - Nuclear repulsion energy = 25.762073056963 + Total DFT energy = -32.601081344456 + One electron energy = -93.696887455398 + Coulomb energy = 44.552342162039 + Exchange-Corr. energy = -9.165998006672 + Nuclear repulsion energy = 25.709461955575 - Numeric. integr. density = 16.000117308751 + Numeric. integr. density = 16.000114369993 - Total iterative time = 9.9s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.104373D+00 - MO Center= -2.1D-06, 1.1D-06, 7.9D-06, r^2= 2.3D+00 + Vector 1 Occ=2.000000D+00 E=-2.104105D+00 + MO Center= -4.6D-06, -8.5D-06, -1.2D-05, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307386 1 Li s 60 0.307386 5 Li s - 89 0.307389 6 Li s 118 0.307390 7 Li s - 2 0.207703 1 Li s 61 0.207703 5 Li s - 90 0.207704 6 Li s 119 0.207705 7 Li s + 1 0.307408 1 Li s 60 0.307403 5 Li s + 89 0.307401 6 Li s 118 0.307400 7 Li s + 2 0.207821 1 Li s 61 0.207818 5 Li s + 90 0.207817 6 Li s 119 0.207816 7 Li s + 6 0.043527 1 Li s 65 0.043526 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.102271D+00 - MO Center= -3.0D-01, 2.9D-01, 8.0D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-2.102075D+00 + MO Center= -4.8D-01, -5.3D-01, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 0.500913 7 Li s 89 -0.343359 6 Li s - 119 0.331706 7 Li s 90 -0.227373 6 Li s + 1 0.530420 1 Li s 2 0.351309 1 Li s + 60 -0.237449 5 Li s 89 -0.164270 6 Li s + 61 -0.157268 5 Li s 118 -0.128710 7 Li s + 90 -0.108800 6 Li s 119 -0.085248 7 Li s + 10 0.064932 1 Li s 29 -0.041285 1 Li dzz - Vector 3 Occ=2.000000D+00 E=-2.102271D+00 - MO Center= 1.9D-01, -4.1D-01, 4.8D-02, r^2= 2.1D+00 + Vector 3 Occ=2.000000D+00 E=-2.102075D+00 + MO Center= 7.7D-01, 1.7D-01, -1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.408506 6 Li s 1 -0.338184 1 Li s - 90 0.270513 6 Li s 60 -0.256025 5 Li s - 2 -0.223946 1 Li s 118 0.185698 7 Li s - 61 -0.169540 5 Li s + 60 0.460212 5 Li s 89 -0.387470 6 Li s + 61 0.304808 5 Li s 90 -0.256630 6 Li s + 118 -0.127764 7 Li s 119 -0.084621 7 Li s + 69 0.056338 5 Li s 1 0.055018 1 Li s + 98 -0.047432 6 Li s 2 0.036440 1 Li s - Vector 4 Occ=2.000000D+00 E=-2.102271D+00 - MO Center= 1.1D-01, 1.1D-01, -8.5D-01, r^2= 1.6D+00 + Vector 4 Occ=2.000000D+00 E=-2.102075D+00 + MO Center= -2.9D-01, 3.6D-01, 7.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.463692 5 Li s 1 -0.405614 1 Li s - 61 0.307058 5 Li s 2 -0.268598 1 Li s + 118 0.503062 7 Li s 119 0.333188 7 Li s + 89 -0.329912 6 Li s 90 -0.218508 6 Li s + 60 -0.133348 5 Li s 61 -0.088319 5 Li s + 127 0.061585 7 Li s 98 -0.040387 6 Li s + 1 -0.039797 1 Li s 146 -0.039563 7 Li dzz - Vector 5 Occ=2.000000D+00 E=-3.639496D-01 - MO Center= -4.1D-07, -4.8D-07, -2.8D-07, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-3.636975D-01 + MO Center= 1.2D-07, 2.8D-08, 4.0D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.233910 1 Li s 65 0.233911 5 Li s - 94 0.233910 6 Li s 123 0.233910 7 Li s - 32 0.167456 2 H s 42 0.167456 3 H s - 52 0.167456 4 H s 149 0.167455 8 H s + 6 0.231685 1 Li s 65 0.231684 5 Li s + 94 0.231685 6 Li s 123 0.231685 7 Li s + 32 0.168369 2 H s 42 0.168369 3 H s + 52 0.168369 4 H s 149 0.168369 8 H s + 31 0.146279 2 H s 41 0.146279 3 H s - Vector 6 Occ=2.000000D+00 E=-2.881400D-01 - MO Center= -5.3D-02, 5.5D-02, -8.4D-01, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-2.873280D-01 + MO Center= 1.8D-01, 1.1D-01, 7.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.294413 3 H s 52 -0.276094 4 H s - 41 0.233558 3 H s 51 -0.219025 4 H s - 98 0.163586 6 Li s 127 -0.153401 7 Li s + 149 0.304473 8 H s 32 -0.253602 2 H s + 148 0.239815 8 H s 31 -0.199746 2 H s + 10 0.169255 1 Li s 147 0.145697 8 H s + 69 -0.140981 5 Li s 30 -0.121354 2 H s + 6 -0.109933 1 Li s 65 0.091564 5 Li s - Vector 7 Occ=2.000000D+00 E=-2.881399D-01 - MO Center= -5.1D-01, -5.6D-01, 2.4D-01, r^2= 3.2D+00 + Vector 7 Occ=2.000000D+00 E=-2.873280D-01 + MO Center= 2.6D-01, -6.9D-01, -1.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.323429 2 H s 31 0.256576 2 H s - 69 0.179712 5 Li s 52 -0.177688 4 H s - 42 -0.163355 3 H s 30 0.155841 2 H s + 52 0.307610 4 H s 51 0.242285 4 H s + 32 -0.235697 2 H s 31 -0.185644 2 H s + 127 0.171015 7 Li s 50 0.147198 4 H s + 69 -0.131032 5 Li s 149 -0.115398 8 H s + 30 -0.112786 2 H s 123 -0.111065 7 Li s - Vector 8 Occ=2.000000D+00 E=-2.881399D-01 - MO Center= 5.7D-01, 5.1D-01, 6.0D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-2.873280D-01 + MO Center= -4.3D-01, 5.7D-01, -6.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.349010 8 H s 148 0.276869 8 H s - 10 0.193928 1 Li s 147 0.168167 8 H s + 42 0.347835 3 H s 41 0.273968 3 H s + 98 0.193353 6 Li s 40 0.166447 3 H s + 52 -0.149017 4 H s 149 -0.134231 8 H s + 94 -0.125591 6 Li s 51 -0.117371 4 H s + 148 -0.105725 8 H s 127 -0.082843 7 Li s - Vector 9 Occ=0.000000D+00 E=-3.705647D-02 - MO Center= -2.4D-06, -2.8D-06, -2.3D-07, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.971858D-02 + MO Center= 1.7D-07, 1.6D-06, -1.1D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.346125 1 Li s 69 0.346175 5 Li s - 98 0.346154 6 Li s 127 0.346188 7 Li s - 33 -0.202045 2 H s 43 -0.202047 3 H s - 53 -0.202046 4 H s 150 -0.202046 8 H s + 10 0.465142 1 Li s 69 0.465093 5 Li s + 98 0.465162 6 Li s 127 0.465119 7 Li s + 33 -0.345853 2 H s 43 -0.345851 3 H s + 53 -0.345853 4 H s 150 -0.345853 8 H s + 14 0.088642 1 Li s 73 0.088645 5 Li s - Vector 10 Occ=0.000000D+00 E=-2.555347D-02 - MO Center= -5.8D-01, 5.0D-01, 1.5D+00, r^2= 1.9D+01 + Vector 10 Occ=0.000000D+00 E=-2.853583D-02 + MO Center= 2.5D-01, 2.8D-01, -1.6D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.331153 4 H s 129 0.289437 7 Li py - 128 -0.279034 7 Li px 130 0.238896 7 Li pz - 43 -0.231799 3 H s 100 0.225185 6 Li py - 99 -0.214777 6 Li px + 33 0.363988 2 H s 70 0.353023 5 Li px + 71 0.340563 5 Li py 11 0.315405 1 Li px + 150 -0.308983 8 H s 69 -0.306243 5 Li s + 12 0.302949 1 Li py 72 -0.264928 5 Li pz + 10 0.260016 1 Li s 13 0.195312 1 Li pz - Vector 11 Occ=0.000000D+00 E=-2.555346D-02 - MO Center= -2.5D-01, -1.3D+00, -1.3D-01, r^2= 2.0D+01 + Vector 11 Occ=0.000000D+00 E=-2.853583D-02 + MO Center= -1.2D+00, 6.7D-01, 3.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.292329 8 H s 13 0.280508 1 Li pz - 43 0.256592 3 H s 101 0.257400 6 Li pz - 11 0.234246 1 Li px 99 0.211136 6 Li px - 12 0.197947 1 Li py 130 0.163107 7 Li pz - 100 -0.157044 6 Li py + 130 0.373098 7 Li pz 53 0.365722 4 H s + 127 -0.307610 7 Li s 129 0.307883 7 Li py + 13 0.297961 1 Li pz 128 -0.282060 7 Li px + 150 -0.255857 8 H s 72 0.237239 5 Li pz + 12 0.232748 1 Li py 10 0.215236 1 Li s - Vector 12 Occ=0.000000D+00 E=-2.555346D-02 - MO Center= 8.3D-01, 7.9D-01, -1.4D+00, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-2.853581D-02 + MO Center= 9.6D-01, -9.5D-01, 1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.347044 2 H s 71 0.293276 5 Li py - 70 0.289504 5 Li px 72 -0.263280 5 Li pz - 12 0.192340 1 Li py 150 -0.190950 8 H s - 11 0.188567 1 Li px + 43 0.411690 3 H s 99 0.368891 6 Li px + 100 -0.369584 6 Li py 98 -0.346302 6 Li s + 101 0.345600 6 Li pz 128 0.218251 7 Li px + 129 -0.218939 7 Li py 53 -0.191408 4 H s + 71 -0.164177 5 Li py 11 0.161863 1 Li px - Vector 13 Occ=0.000000D+00 E=-1.743417D-03 - MO Center= 1.0D-05, 6.4D-06, -7.4D-06, r^2= 3.3D+01 + Vector 13 Occ=0.000000D+00 E=-4.066157D-03 + MO Center= 3.2D-06, 7.9D-06, 1.7D-05, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.486336 1 Li pz 76 0.486369 5 Li pz - 105 -0.486355 6 Li pz 134 -0.486347 7 Li pz - 16 -0.393899 1 Li py 75 0.393927 5 Li py - 104 -0.393914 6 Li py 133 0.393887 7 Li py - 13 0.323552 1 Li pz 72 0.323592 5 Li pz + 16 0.468465 1 Li py 75 -0.468481 5 Li py + 104 0.468516 6 Li py 133 -0.468505 7 Li py + 12 0.366440 1 Li py 71 -0.366389 5 Li py + 100 0.366433 6 Li py 129 -0.366408 7 Li py + 17 -0.324617 1 Li pz 76 -0.324629 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.743416D-03 - MO Center= 3.5D-06, 5.6D-06, -1.0D-05, r^2= 3.3D+01 + Vector 14 Occ=0.000000D+00 E=-4.066156D-03 + MO Center= -3.2D-06, 5.5D-06, 2.2D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.508223 1 Li px 74 -0.508244 5 Li px - 103 -0.508190 6 Li px 132 0.508213 7 Li px - 11 0.338135 1 Li px 70 -0.338134 5 Li px - 99 -0.338147 6 Li px 128 0.338119 7 Li px - 16 -0.334181 1 Li py 75 0.334186 5 Li py + 15 0.457885 1 Li px 74 -0.457907 5 Li px + 103 -0.457905 6 Li px 132 0.457926 7 Li px + 11 0.358155 1 Li px 70 -0.358134 5 Li px + 99 -0.358129 6 Li px 128 0.358133 7 Li px + 17 -0.353542 1 Li pz 76 -0.353552 5 Li pz - Vector 15 Occ=0.000000D+00 E= 1.654944D-03 - MO Center= 3.0D-01, 2.3D+00, 2.9D-01, r^2= 4.1D+01 + Vector 15 Occ=0.000000D+00 E=-2.978713D-04 + MO Center= -6.6D-01, -8.3D-01, 2.0D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.674596 1 Li s 104 0.625842 6 Li py - 16 -0.591725 1 Li py 98 -0.590814 6 Li s - 132 0.477060 7 Li px 76 0.470557 5 Li pz - 74 0.396677 5 Li px 134 0.390166 7 Li pz - 100 0.245022 6 Li py 12 -0.233456 1 Li py + 69 0.899283 5 Li s 10 -0.617551 1 Li s + 17 0.592013 1 Li pz 76 -0.507484 5 Li pz + 133 -0.508978 7 Li py 103 -0.472627 6 Li px + 75 0.306902 5 Li py 13 0.304823 1 Li pz + 104 -0.305000 6 Li py 129 -0.285095 7 Li py - Vector 16 Occ=0.000000D+00 E= 1.654955D-03 - MO Center= 8.0D-01, -2.7D-01, -1.4D+00, r^2= 4.4D+01 + Vector 16 Occ=0.000000D+00 E=-2.978622D-04 + MO Center= 2.0D+00, -5.7D-01, -3.7D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.645219 7 Li s 105 -0.574386 6 Li pz - 15 0.541515 1 Li px 134 0.505410 7 Li pz - 98 -0.476639 6 Li s 132 -0.424066 7 Li px - 75 -0.390067 5 Li py 74 0.379080 5 Li px - 10 -0.357959 1 Li s 76 -0.297721 5 Li pz + 127 0.850916 7 Li s 10 -0.674914 1 Li s + 15 0.579353 1 Li px 132 -0.526576 7 Li px + 75 -0.488148 5 Li py 105 -0.421342 6 Li pz + 104 -0.360817 6 Li py 133 0.306297 7 Li py + 11 0.292949 1 Li px 76 -0.293925 5 Li pz - Vector 17 Occ=0.000000D+00 E= 1.654972D-03 - MO Center= -1.1D+00, -2.0D+00, 1.1D+00, r^2= 4.0D+01 + Vector 17 Occ=0.000000D+00 E=-2.978311D-04 + MO Center= -1.3D+00, 1.4D+00, -1.6D+00, r^2= 3.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.754670 5 Li s 133 -0.636590 7 Li py - 103 -0.564598 6 Li px 17 0.558912 1 Li pz - 75 0.504739 5 Li py 127 -0.431594 7 Li s - 74 0.326581 5 Li px 76 -0.312475 5 Li pz - 15 -0.253985 1 Li px 105 0.248260 6 Li pz + 98 0.961835 6 Li s 134 -0.577596 7 Li pz + 16 0.558870 1 Li py 74 -0.547085 5 Li px + 105 0.408154 6 Li pz 127 -0.397914 7 Li s + 104 -0.363016 6 Li py 103 0.334489 6 Li px + 130 -0.312839 7 Li pz 10 -0.309789 1 Li s - Vector 18 Occ=0.000000D+00 E= 6.993497D-03 - MO Center= 8.7D-06, 6.6D-06, -6.2D-06, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.635992D-03 + MO Center= -2.9D-05, 2.7D-05, 9.7D-06, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.653308 1 Li px 16 0.653337 1 Li py - 17 0.653275 1 Li pz 74 -0.653303 5 Li px - 75 -0.653286 5 Li py 76 0.653342 5 Li pz - 103 -0.653315 6 Li px 104 0.653279 6 Li py - 105 -0.653331 6 Li pz 132 0.653309 7 Li px + 15 0.612190 1 Li px 16 0.612311 1 Li py + 17 0.612132 1 Li pz 74 -0.612157 5 Li px + 75 -0.612182 5 Li py 76 0.612288 5 Li pz + 103 -0.612262 6 Li px 104 0.612109 6 Li py + 105 -0.612256 6 Li pz 132 0.612234 7 Li px - Vector 19 Occ=0.000000D+00 E= 1.573236D-02 - MO Center= 3.7D+00, -2.3D-01, 2.3D-01, r^2= 5.9D+01 + Vector 19 Occ=0.000000D+00 E= 1.532474D-02 + MO Center= -2.5D+00, 2.7D+00, 1.6D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -2.839471 6 Li s 69 2.665908 5 Li s - 103 -1.078664 6 Li px 74 1.050906 5 Li px - 100 -0.907123 6 Li py 101 0.907292 6 Li pz - 71 -0.870213 5 Li py 72 0.870383 5 Li pz - 104 0.785962 6 Li py 105 -0.786117 6 Li pz + 127 3.442185 7 Li s 69 -1.589001 5 Li s + 10 -1.438080 1 Li s 133 1.050485 7 Li py + 130 -1.040036 7 Li pz 132 -1.035084 7 Li px + 134 0.930389 7 Li pz 128 0.924907 7 Li px + 129 -0.907909 7 Li py 75 -0.762634 5 Li py - Vector 20 Occ=0.000000D+00 E= 1.573237D-02 - MO Center= -9.5D-03, 5.8D-01, 1.2D-01, r^2= 7.2D+01 + Vector 20 Occ=0.000000D+00 E= 1.532477D-02 + MO Center= -6.7D-02, -6.4D-02, -3.7D+00, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.127764 7 Li s 69 2.064563 5 Li s - 98 1.819372 6 Li s 10 -1.756079 1 Li s - 128 -0.880539 7 Li px 70 -0.867090 5 Li px - 99 -0.814951 6 Li px 133 -0.816012 7 Li py - 75 0.805873 5 Li py 11 -0.801473 1 Li px + 10 2.906477 1 Li s 69 -2.855495 5 Li s + 17 -1.042341 1 Li pz 76 1.034356 5 Li pz + 12 0.922924 1 Li py 71 0.912560 5 Li py + 11 0.906615 1 Li px 70 0.896226 5 Li px + 15 -0.759408 1 Li px 16 -0.745070 1 Li py - Vector 21 Occ=0.000000D+00 E= 1.573238D-02 - MO Center= -3.7D+00, -3.5D-01, -3.5D-01, r^2= 5.9D+01 + Vector 21 Occ=0.000000D+00 E= 1.532484D-02 + MO Center= 2.6D+00, -2.6D+00, 2.0D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.880348 1 Li s 127 -2.617585 7 Li s - 15 -1.084582 1 Li px 132 1.042612 7 Li px - 12 0.916513 1 Li py 13 0.914512 1 Li pz - 129 0.860629 7 Li py 130 0.858637 7 Li pz - 16 -0.801341 1 Li py 17 -0.803024 1 Li pz + 98 3.504742 6 Li s 10 -1.393972 1 Li s + 69 -1.334891 5 Li s 104 -1.046908 6 Li py + 103 1.040842 6 Li px 101 -1.019210 6 Li pz + 105 0.983370 6 Li pz 99 -0.956303 6 Li px + 100 0.949651 6 Li py 127 -0.775972 7 Li s - Vector 22 Occ=0.000000D+00 E= 2.184880D-02 - MO Center= -2.0D-01, -2.4D-01, 3.5D-01, r^2= 7.9D+01 + Vector 22 Occ=0.000000D+00 E= 2.088497D-02 + MO Center= 6.5D-02, 4.2D-01, 7.2D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 7.927303 6 Li pz 134 -7.927280 7 Li pz - 16 -6.781046 1 Li py 104 6.781011 6 Li py - 15 5.997233 1 Li px 132 -5.997206 7 Li px - 75 -1.930123 5 Li py 133 1.930076 7 Li py - 74 1.146359 5 Li px 103 -1.146334 6 Li px + 75 8.215374 5 Li py 133 -8.215441 7 Li py + 105 -4.966466 6 Li pz 134 4.966486 7 Li pz + 74 -4.578270 5 Li px 103 4.578227 6 Li px + 17 -3.637027 1 Li pz 76 3.637090 5 Li pz + 15 3.248898 1 Li px 132 -3.248903 7 Li px - Vector 23 Occ=0.000000D+00 E= 2.184880D-02 - MO Center= 4.2D-01, -5.6D-02, -4.5D-02, r^2= 7.9D+01 + Vector 23 Occ=0.000000D+00 E= 2.088498D-02 + MO Center= -3.1D-01, -8.7D-02, 1.8D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 8.596044 5 Li px 103 -8.596049 6 Li px - 16 5.261099 1 Li py 104 -5.261046 6 Li py - 17 -4.369073 1 Li pz 76 4.369162 5 Li pz - 75 -4.226944 5 Li py 133 4.226902 7 Li py - 105 3.334945 6 Li pz 134 -3.334955 7 Li pz + 15 7.565515 1 Li px 132 -7.565677 7 Li px + 105 6.553492 6 Li pz 134 -6.553373 7 Li pz + 16 -3.868380 1 Li py 104 3.868275 6 Li py + 17 -3.697296 1 Li pz 76 3.697153 5 Li pz + 74 2.685162 5 Li px 103 -2.685049 6 Li px - Vector 24 Occ=0.000000D+00 E= 2.184880D-02 - MO Center= -2.2D-01, 3.0D-01, -3.1D-01, r^2= 7.9D+01 + Vector 24 Occ=0.000000D+00 E= 2.088500D-02 + MO Center= 2.5D-01, -3.3D-01, -2.6D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 7.451058 1 Li pz 76 -7.451178 5 Li pz - 75 -7.323236 5 Li py 133 7.323271 7 Li py - 15 -6.201642 1 Li px 132 6.201547 7 Li px - 16 -1.249513 1 Li py 104 1.249401 6 Li py - 105 1.121656 6 Li pz 134 -1.121615 7 Li pz + 16 7.308429 1 Li py 104 -7.308211 6 Li py + 17 -6.451901 1 Li pz 76 6.452213 5 Li pz + 74 6.352530 5 Li px 103 -6.352791 6 Li px + 105 -0.955806 6 Li pz 134 0.955567 7 Li pz + 15 -0.856208 1 Li px 132 0.856506 7 Li px - Vector 25 Occ=0.000000D+00 E= 2.522247D-02 - MO Center= -8.0D-06, -5.9D-06, -1.5D-06, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.482656D-02 + MO Center= -2.2D-05, 9.1D-06, -2.2D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.084682 1 Li pz 76 1.084635 5 Li pz - 105 -1.084656 6 Li pz 134 -1.084656 7 Li pz - 16 -0.877625 1 Li py 75 0.877598 5 Li py - 104 -0.877603 6 Li py 133 0.877629 7 Li py - 13 -0.490629 1 Li pz 72 -0.490623 5 Li pz + 16 1.144444 1 Li py 75 -1.144386 5 Li py + 104 1.144278 6 Li py 133 -1.144342 7 Li py + 17 -0.746614 1 Li pz 76 -0.746556 5 Li pz + 105 0.746561 6 Li pz 134 0.746618 7 Li pz + 12 -0.514660 1 Li py 71 0.514728 5 Li py - Vector 26 Occ=0.000000D+00 E= 2.522247D-02 - MO Center= -1.5D-06, -1.4D-05, 5.8D-06, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.482656D-02 + MO Center= 5.7D-06, -6.5D-06, -1.5D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.132929 1 Li px 74 -1.132893 5 Li px - 103 -1.132943 6 Li px 132 1.132906 7 Li px - 16 -0.745760 1 Li py 75 0.745753 5 Li py - 104 -0.745768 6 Li py 133 0.745774 7 Li py - 11 -0.512431 1 Li px 70 0.512442 5 Li px + 15 1.091768 1 Li px 74 -1.091754 5 Li px + 103 -1.091728 6 Li px 132 1.091711 7 Li px + 17 -0.890349 1 Li pz 76 -0.890360 5 Li pz + 105 0.890367 6 Li pz 134 0.890338 7 Li pz + 11 -0.490987 1 Li px 70 0.491043 5 Li px - Vector 27 Occ=0.000000D+00 E= 2.778061D-02 - MO Center= 9.8D-06, 5.0D-06, -2.0D-05, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E= 2.584196D-02 + MO Center= 1.0D-05, 1.5D-05, 6.5D-06, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.398730 1 Li px 16 1.398843 1 Li py - 17 1.399044 1 Li pz 74 -1.398992 5 Li px - 75 -1.398943 5 Li py 76 1.398703 5 Li pz - 103 -1.398763 6 Li px 104 1.398873 6 Li py - 105 -1.398971 6 Li pz 132 1.399001 7 Li px + 15 1.385771 1 Li px 16 1.384538 1 Li py + 17 1.385696 1 Li pz 74 -1.385758 5 Li px + 75 -1.385308 5 Li py 76 1.384959 5 Li pz + 103 -1.384919 6 Li px 104 1.386147 6 Li py + 105 -1.384948 6 Li pz 132 1.384913 7 Li px - Vector 28 Occ=0.000000D+00 E= 3.661799D-02 - MO Center= 6.2D-01, 2.3D+00, 5.6D-01, r^2= 5.1D+01 + Vector 28 Occ=0.000000D+00 E= 3.476439D-02 + MO Center= -6.6D-02, -6.6D-02, 2.4D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.696867 1 Li s 98 -5.150567 6 Li s - 150 -2.514385 8 H s 43 1.933685 3 H s - 72 1.595891 5 Li pz 130 1.514501 7 Li pz - 128 1.468943 7 Li px 70 1.387776 5 Li px - 101 1.301368 6 Li pz 13 1.219974 1 Li pz + 69 -5.119972 5 Li s 10 4.979080 1 Li s + 33 2.536163 2 H s 150 -2.466351 8 H s + 99 1.495755 6 Li px 129 1.497219 7 Li py + 100 1.483975 6 Li py 128 1.482590 7 Li px + 17 1.106207 1 Li pz 76 -1.094343 5 Li pz - Vector 29 Occ=0.000000D+00 E= 3.661806D-02 - MO Center= 6.9D-01, -3.4D-01, -1.8D+00, r^2= 5.3D+01 + Vector 29 Occ=0.000000D+00 E= 3.476449D-02 + MO Center= -1.4D-01, 2.7D-01, -8.3D-03, r^2= 5.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.327626 7 Li s 98 -4.909956 6 Li s - 10 -2.660466 1 Li s 53 -2.375693 4 H s - 43 1.843520 3 H s 71 -1.841240 5 Li py - 12 -1.766753 1 Li py 100 -1.648562 6 Li py - 129 -1.574054 7 Li py 69 1.242631 5 Li s + 98 -3.876318 6 Li s 10 3.662950 1 Li s + 69 3.463467 5 Li s 127 -3.249750 7 Li s + 43 1.920354 3 H s 150 -1.814763 8 H s + 130 1.798337 7 Li pz 72 1.778369 5 Li pz + 13 1.759608 1 Li pz 101 1.739559 6 Li pz - Vector 30 Occ=0.000000D+00 E= 3.661821D-02 - MO Center= -1.3D+00, -1.9D+00, 1.2D+00, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E= 3.476460D-02 + MO Center= 2.1D-01, -2.1D-01, -2.4D+00, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.266439 5 Li s 127 -3.652850 7 Li s - 33 -2.728843 2 H s 98 -1.985582 6 Li s - 10 -1.628446 1 Li s 13 1.505716 1 Li pz - 99 -1.434537 6 Li px 53 1.371910 4 H s - 101 1.315791 6 Li pz 11 -1.244596 1 Li px + 127 -5.260451 7 Li s 98 4.817897 6 Li s + 53 2.606720 4 H s 43 -2.387353 3 H s + 11 -1.507381 1 Li px 71 1.508497 5 Li py + 12 1.466934 1 Li py 70 -1.465905 5 Li px + 105 -1.116961 6 Li pz 134 1.079717 7 Li pz - Vector 31 Occ=0.000000D+00 E= 5.507964D-02 - MO Center= -2.5D-01, -2.3D-01, 3.5D-01, r^2= 4.6D+01 + Vector 31 Occ=0.000000D+00 E= 5.223322D-02 + MO Center= -3.6D-02, -3.6D-02, 4.4D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.040041 6 Li pz 134 -6.039987 7 Li pz - 15 5.164681 1 Li px 132 -5.164629 7 Li px - 16 -4.983910 1 Li py 104 4.983834 6 Li py - 101 -3.355426 6 Li pz 130 3.354743 7 Li pz - 11 -2.868659 1 Li px 128 2.867824 7 Li px + 105 7.051086 6 Li pz 134 -7.051263 7 Li pz + 16 -3.846168 1 Li py 104 3.846269 6 Li py + 15 3.781884 1 Li px 132 -3.781984 7 Li px + 101 -3.688914 6 Li pz 130 3.691321 7 Li pz + 75 -3.269227 5 Li py 133 3.269317 7 Li py - Vector 32 Occ=0.000000D+00 E= 5.507966D-02 - MO Center= 1.5D-01, 3.3D-01, 6.9D-02, r^2= 4.6D+01 + Vector 32 Occ=0.000000D+00 E= 5.223323D-02 + MO Center= -5.9D-02, 1.3D-01, -8.7D-03, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 6.207137 5 Li py 133 -6.206915 7 Li py - 74 -5.093552 5 Li px 103 5.093410 6 Li px - 71 -3.447938 5 Li py 129 3.444950 7 Li py - 15 3.314165 1 Li px 132 -3.314340 7 Li px - 105 -2.893150 6 Li pz 134 2.893187 7 Li pz + 75 5.659749 5 Li py 133 -5.659802 7 Li py + 15 5.266259 1 Li px 132 -5.266439 7 Li px + 74 -4.592380 5 Li px 103 4.592234 6 Li px + 16 -4.198870 1 Li py 104 4.198781 6 Li py + 71 -2.961415 5 Li py 129 2.962242 7 Li py - Vector 33 Occ=0.000000D+00 E= 5.507967D-02 - MO Center= 1.0D-01, -9.4D-02, -4.2D-01, r^2= 4.6D+01 + Vector 33 Occ=0.000000D+00 E= 5.223323D-02 + MO Center= 9.4D-02, -9.1D-02, -4.3D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.609016 1 Li pz 76 -6.609094 5 Li pz - 74 -4.230276 5 Li px 103 4.229974 6 Li px - 16 -3.908117 1 Li py 104 3.908147 6 Li py - 13 -3.668071 1 Li pz 72 3.670530 5 Li pz - 15 -2.701447 1 Li px 132 2.701426 7 Li px + 17 6.981940 1 Li pz 76 -6.982030 5 Li pz + 74 -4.304381 5 Li px 103 4.304426 6 Li px + 16 -4.179548 1 Li py 104 4.179665 6 Li py + 13 -3.654691 1 Li pz 72 3.656420 5 Li pz + 15 -2.802285 1 Li px 132 2.802391 7 Li px - Vector 34 Occ=0.000000D+00 E= 5.673325D-02 - MO Center= -9.9D-04, -1.1D-03, 1.2D-03, r^2= 4.1D+01 + Vector 34 Occ=0.000000D+00 E= 5.416312D-02 + MO Center= 4.0D-04, -8.3D-04, -1.9D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.182626 2 H s 43 6.179534 3 H s - 53 6.179702 4 H s 150 6.179840 8 H s - 10 -4.561625 1 Li s 69 -4.542795 5 Li s - 98 -4.563463 6 Li s 127 -4.562155 7 Li s - 11 -2.364115 1 Li px 12 -2.364143 1 Li py + 33 5.977929 2 H s 43 5.979220 3 H s + 53 5.980847 4 H s 150 5.977340 8 H s + 10 -4.473421 1 Li s 69 -4.469478 5 Li s + 98 -4.460496 6 Li s 127 -4.449042 7 Li s + 11 -2.283706 1 Li px 12 -2.283978 1 Li py - Vector 35 Occ=0.000000D+00 E= 5.856564D-02 - MO Center= -3.5D-01, 3.3D-01, 1.3D+00, r^2= 3.2D+01 + Vector 35 Occ=0.000000D+00 E= 5.608157D-02 + MO Center= -5.4D-01, -6.8D-01, -1.1D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 30.985648 7 Li s 98 -23.941882 6 Li s - 129 -6.362706 7 Li py 128 6.294935 7 Li px - 130 -5.558245 7 Li pz 100 -5.157925 6 Li py - 99 5.092882 6 Li px 53 4.846596 4 H s - 10 -4.400202 1 Li s 101 3.824159 6 Li pz + 10 33.281745 1 Li s 69 -18.558390 5 Li s + 98 -10.339623 6 Li s 11 6.761315 1 Li px + 12 6.525171 1 Li py 13 6.200955 1 Li pz + 150 5.097475 8 H s 127 -4.386434 7 Li s + 70 4.274370 5 Li px 71 4.040040 5 Li py - Vector 36 Occ=0.000000D+00 E= 5.856686D-02 - MO Center= -2.3D-01, -8.8D-01, -8.7D-02, r^2= 3.3D+01 + Vector 36 Occ=0.000000D+00 E= 5.608298D-02 + MO Center= 1.2D+00, -8.7D-02, 6.2D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.067894 1 Li s 98 -23.450257 6 Li s - 127 -13.437505 7 Li s 69 9.821868 5 Li s - 13 6.015583 1 Li pz 101 5.395573 6 Li pz - 11 5.137448 1 Li px 12 4.760321 1 Li py - 99 4.520589 6 Li px 150 4.232931 8 H s + 98 -28.492882 6 Li s 69 26.826267 5 Li s + 101 6.092143 6 Li pz 72 5.808396 5 Li pz + 100 -5.715100 6 Li py 10 5.589095 1 Li s + 71 -5.434588 5 Li py 99 4.877880 6 Li px + 70 -4.464405 5 Li px 43 -4.361955 3 H s - Vector 37 Occ=0.000000D+00 E= 5.856841D-02 - MO Center= 5.8D-01, 5.5D-01, -1.2D+00, r^2= 3.1D+01 + Vector 37 Occ=0.000000D+00 E= 5.608501D-02 + MO Center= -6.5D-01, 7.7D-01, 1.0D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 32.653647 5 Li s 10 -20.435925 1 Li s - 98 -6.823258 6 Li s 71 -6.606178 5 Li py - 70 -6.552221 5 Li px 72 6.040191 5 Li pz - 127 -5.388133 7 Li s 33 5.105376 2 H s - 12 -4.517566 1 Li py 11 -4.463564 1 Li px + 127 33.895356 7 Li s 98 -16.274211 6 Li s + 69 -10.932006 5 Li s 128 6.797946 7 Li px + 10 -6.684091 1 Li s 129 -6.631201 7 Li py + 130 -6.420420 7 Li pz 53 5.189102 4 H s + 99 3.821341 6 Li px 100 -3.653576 6 Li py - Vector 38 Occ=0.000000D+00 E= 8.421197D-02 - MO Center= -4.7D-01, 4.0D-01, 1.1D+00, r^2= 2.7D+01 + Vector 38 Occ=0.000000D+00 E= 8.175990D-02 + MO Center= -4.3D-01, -1.1D+00, -5.3D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 12.641755 7 Li s 98 -8.562025 6 Li s - 53 4.250967 4 H s 10 -2.915559 1 Li s - 43 -2.879329 3 H s 123 2.353933 7 Li s - 125 -2.067062 7 Li py 124 2.040217 7 Li px - 126 -1.953636 7 Li pz 94 -1.594332 6 Li s + 10 13.011886 1 Li s 98 -8.516227 6 Li s + 150 4.160578 8 H s 69 -3.334784 5 Li s + 43 -2.723502 3 H s 6 2.357639 1 Li s + 7 2.094889 1 Li px 9 2.059399 1 Li pz + 8 1.974750 1 Li py 94 -1.543094 6 Li s - Vector 39 Occ=0.000000D+00 E= 8.421237D-02 - MO Center= -2.4D-01, -1.0D+00, -1.4D-01, r^2= 2.7D+01 + Vector 39 Occ=0.000000D+00 E= 8.176032D-02 + MO Center= 1.1D+00, 1.5D-01, -2.4D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 11.482800 1 Li s 98 -9.673788 6 Li s - 150 3.861406 8 H s 127 -3.726995 7 Li s - 43 -3.252806 3 H s 6 2.138056 1 Li s - 9 1.923050 1 Li pz 69 1.917476 5 Li s - 7 1.836509 1 Li px 94 -1.801164 6 Li s + 69 11.853570 5 Li s 98 -10.004757 6 Li s + 33 3.790624 2 H s 10 -3.374634 1 Li s + 43 -3.199160 3 H s 65 2.147669 5 Li s + 67 -1.950493 5 Li py 68 1.870451 5 Li pz + 94 -1.812622 6 Li s 66 -1.762265 5 Li px - Vector 40 Occ=0.000000D+00 E= 8.421312D-02 - MO Center= 7.1D-01, 6.4D-01, -9.7D-01, r^2= 2.7D+01 + Vector 40 Occ=0.000000D+00 E= 8.176124D-02 + MO Center= -6.9D-01, 9.8D-01, 7.7D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 13.311394 5 Li s 10 -6.472868 1 Li s - 33 4.477231 2 H s 98 -3.918322 6 Li s - 127 -2.920691 7 Li s 65 2.478162 5 Li s - 150 -2.176659 8 H s 67 -2.150260 5 Li py - 66 -2.134985 5 Li px 68 2.095867 5 Li pz + 127 13.676652 7 Li s 69 -6.254129 5 Li s + 53 4.374686 4 H s 98 -4.255326 6 Li s + 10 -3.168192 1 Li s 123 2.477497 7 Li s + 124 2.169709 7 Li px 126 -2.151979 7 Li pz + 125 -2.119373 7 Li py 33 -1.999740 2 H s - Vector 41 Occ=0.000000D+00 E= 9.110374D-02 - MO Center= 1.1D-06, 2.2D-06, -6.9D-06, r^2= 2.4D+01 + Vector 41 Occ=0.000000D+00 E= 8.899367D-02 + MO Center= -6.9D-06, 2.1D-05, 9.8D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.909491 1 Li pz 72 0.909484 5 Li pz - 101 -0.909485 6 Li pz 130 -0.909485 7 Li pz - 12 -0.741351 1 Li py 71 0.741360 5 Li py - 100 -0.741349 6 Li py 129 0.741346 7 Li py - 17 -0.578699 1 Li pz 76 -0.578692 5 Li pz + 12 0.946713 1 Li py 71 -0.946699 5 Li py + 100 0.946713 6 Li py 129 -0.946727 7 Li py + 16 -0.611027 1 Li py 75 0.611021 5 Li py + 104 -0.611010 6 Li py 133 0.611018 7 Li py + 8 -0.590685 1 Li py 67 0.590688 5 Li py - Vector 42 Occ=0.000000D+00 E= 9.110374D-02 - MO Center= 2.2D-06, -3.4D-06, -5.8D-07, r^2= 2.4D+01 + Vector 42 Occ=0.000000D+00 E= 8.899367D-02 + MO Center= 8.2D-06, -1.2D-06, -1.3D-08, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.953110 1 Li px 70 -0.953117 5 Li px - 99 -0.953107 6 Li px 128 0.953113 7 Li px - 12 -0.622163 1 Li py 71 0.622165 5 Li py - 100 -0.622168 6 Li py 129 0.622163 7 Li py - 15 -0.606452 1 Li px 74 0.606451 5 Li px + 11 0.877811 1 Li px 70 -0.877809 5 Li px + 99 -0.877819 6 Li px 128 0.877801 7 Li px + 13 -0.761937 1 Li pz 72 -0.761954 5 Li pz + 101 0.761941 6 Li pz 130 0.761946 7 Li pz + 15 -0.566548 1 Li px 74 0.566550 5 Li px - Vector 43 Occ=0.000000D+00 E= 1.068754D-01 - MO Center= -4.3D-06, 2.6D-05, 3.2D-05, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.049379D-01 + MO Center= 1.6D-05, -5.8D-05, -3.6D-05, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.565177 1 Li s 69 4.565353 5 Li s - 98 4.565582 6 Li s 127 4.566028 7 Li s - 33 -2.916377 2 H s 43 -2.916390 3 H s - 53 -2.916589 4 H s 150 -2.916202 8 H s - 15 -1.086827 1 Li px 16 -1.086805 1 Li py + 10 5.632615 1 Li s 69 5.631808 5 Li s + 98 5.632235 6 Li s 127 5.630814 7 Li s + 33 -4.425939 2 H s 43 -4.426204 3 H s + 53 -4.425637 4 H s 150 -4.426303 8 H s + 15 -1.110275 1 Li px 16 -1.110246 1 Li py - Vector 44 Occ=0.000000D+00 E= 1.174150D-01 - MO Center= 2.6D-01, 6.7D-01, 2.3D-01, r^2= 2.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.147818D-01 + MO Center= -1.9D-01, -1.7D-01, 7.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 32.802245 1 Li s 98 -22.761501 6 Li s - 150 -7.589578 8 H s 127 -6.826096 7 Li s - 13 5.655053 1 Li pz 11 5.277891 1 Li px - 43 5.266641 3 H s 101 4.870243 6 Li pz - 99 4.492871 6 Li px 6 3.699943 1 Li s + 69 30.856923 5 Li s 10 -23.787363 1 Li s + 33 -7.484976 2 H s 150 5.770806 8 H s + 71 -5.369593 5 Li py 70 -5.170301 5 Li px + 12 -4.824378 1 Li py 11 -4.624975 1 Li px + 98 -4.477632 6 Li s 65 3.781616 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.174170D-01 - MO Center= 1.3D-01, -6.7D-02, -5.8D-01, r^2= 2.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.147843D-01 + MO Center= -1.3D-01, 4.8D-01, -5.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 29.316678 7 Li s 98 -25.168583 6 Li s - 10 -10.720070 1 Li s 53 -6.782856 4 H s - 69 6.570363 5 Li s 129 -6.040674 7 Li py - 43 5.823811 3 H s 100 -5.716442 6 Li py - 12 -4.587084 1 Li py 71 -4.262466 5 Li py + 98 27.214732 6 Li s 10 -23.295238 1 Li s + 69 -13.228233 5 Li s 127 9.302338 7 Li s + 43 -6.599692 3 H s 101 -5.961445 6 Li pz + 13 -5.659673 1 Li pz 150 5.652832 8 H s + 72 -4.883295 5 Li pz 130 -4.579613 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.174202D-01 - MO Center= -3.9D-01, -6.0D-01, 3.5D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.147876D-01 + MO Center= 3.2D-01, -3.0D-01, -6.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 34.419926 5 Li s 127 -18.228132 7 Li s - 98 -9.315570 6 Li s 33 -7.960696 2 H s - 10 -6.884518 1 Li s 72 5.567208 5 Li pz - 70 -5.313296 5 Li px 71 -4.382331 5 Li py - 130 4.302198 7 Li pz 53 4.219724 4 H s + 127 32.639751 7 Li s 98 -19.948856 6 Li s + 53 -7.914199 4 H s 10 -7.084368 1 Li s + 69 -5.614024 5 Li s 129 -5.376182 7 Li py + 128 5.220709 7 Li px 43 4.840980 3 H s + 100 -4.397965 6 Li py 99 4.242454 6 Li px - Vector 47 Occ=0.000000D+00 E= 1.242312D-01 - MO Center= -9.9D-05, -1.2D-04, 1.1D-04, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.220868D-01 + MO Center= 6.4D-05, -1.3D-04, -2.5D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.608261 2 H s 43 16.606365 3 H s - 53 16.606460 4 H s 150 16.606549 8 H s - 10 -11.788762 1 Li s 69 -11.797004 5 Li s - 98 -11.787230 6 Li s 127 -11.787169 7 Li s - 11 -3.494874 1 Li px 12 -3.494928 1 Li py + 33 16.427908 2 H s 43 16.428566 3 H s + 53 16.430020 4 H s 150 16.427333 8 H s + 10 -11.433456 1 Li s 69 -11.437150 5 Li s + 98 -11.439535 6 Li s 127 -11.447655 7 Li s + 11 -3.457627 1 Li px 12 -3.456816 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.570366D-01 - MO Center= -2.5D-01, -2.4D-01, 3.5D-01, r^2= 1.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.561705D-01 + MO Center= 2.9D-02, 3.1D-02, 4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 3.113405 6 Li pz 130 -3.113622 7 Li pz - 105 -2.711084 6 Li pz 134 2.711108 7 Li pz - 11 2.685371 1 Li px 128 -2.685460 7 Li px - 12 -2.644451 1 Li py 100 2.644698 6 Li py - 97 -2.568310 6 Li pz 126 2.568498 7 Li pz + 101 3.412178 6 Li pz 130 -3.412051 7 Li pz + 105 -2.983926 6 Li pz 134 2.983918 7 Li pz + 97 -2.835679 6 Li pz 126 2.835548 7 Li pz + 71 -1.873590 5 Li py 129 1.873473 7 Li py + 70 1.772040 5 Li px 99 -1.772023 6 Li px - Vector 49 Occ=0.000000D+00 E= 1.570366D-01 - MO Center= 1.9D-01, 2.9D-01, 8.4D-02, r^2= 1.9D+01 + Vector 49 Occ=0.000000D+00 E= 1.561705D-01 + MO Center= -3.2D-01, 2.6D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 3.131841 5 Li py 129 -3.131981 7 Li py - 70 -2.815174 5 Li px 99 2.815327 6 Li px - 75 -2.727104 5 Li py 133 2.727114 7 Li py - 67 -2.583581 5 Li py 125 2.583592 7 Li py - 74 2.451379 5 Li px 103 -2.451392 6 Li px + 11 3.051531 1 Li px 128 -3.051373 7 Li px + 71 2.857860 5 Li py 129 -2.857745 7 Li py + 15 -2.668539 1 Li px 132 2.668519 7 Li px + 7 -2.536005 1 Li px 124 2.535767 7 Li px + 75 -2.499198 5 Li py 133 2.499188 7 Li py - Vector 50 Occ=0.000000D+00 E= 1.570366D-01 - MO Center= 5.4D-02, -5.1D-02, -4.3D-01, r^2= 1.9D+01 + Vector 50 Occ=0.000000D+00 E= 1.561705D-01 + MO Center= 2.9D-01, -2.9D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.471402 1 Li pz 72 -3.471165 5 Li pz - 17 -3.022649 1 Li pz 76 3.022623 5 Li pz - 9 -2.863661 1 Li pz 68 2.863521 5 Li pz - 70 -2.001533 5 Li px 99 2.001737 6 Li px - 12 -1.895419 1 Li py 100 1.895646 6 Li py + 13 -2.820279 1 Li pz 72 2.819978 5 Li pz + 12 2.779922 1 Li py 70 2.770330 5 Li px + 99 -2.770364 6 Li px 100 -2.779900 6 Li py + 17 2.466279 1 Li pz 76 -2.466235 5 Li pz + 16 -2.431036 1 Li py 74 -2.422704 5 Li px - Vector 51 Occ=0.000000D+00 E= 1.602247D-01 - MO Center= 2.5D-01, 4.6D-01, 2.1D-01, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 1.589558D-01 + MO Center= -2.5D-01, -2.1D-01, 4.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 7.260776 1 Li s 98 -4.381873 6 Li s - 6 3.599687 1 Li s 149 -2.896514 8 H s - 150 2.709414 8 H s 94 -2.172332 6 Li s - 127 -2.046196 7 Li s 9 1.820349 1 Li pz - 97 1.806392 6 Li pz 126 1.794683 7 Li pz + 69 6.287433 5 Li s 10 -3.911133 1 Li s + 65 3.750308 5 Li s 32 -2.829458 2 H s + 33 2.601273 2 H s 6 -2.332870 1 Li s + 67 -1.912556 5 Li py 8 -1.870384 1 Li py + 96 -1.830925 6 Li py 125 -1.788754 7 Li py - Vector 52 Occ=0.000000D+00 E= 1.602250D-01 - MO Center= 6.1D-02, -4.0D-02, -4.8D-01, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 1.589560D-01 + MO Center= -7.4D-02, 4.9D-01, -4.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.355752 7 Li s 98 -5.748153 6 Li s - 123 3.150539 7 Li s 94 -2.849461 6 Li s - 52 -2.535156 4 H s 53 2.371292 4 H s - 42 2.292807 3 H s 43 -2.144648 3 H s - 96 -2.059246 6 Li py 125 -2.062251 7 Li py + 98 5.550648 6 Li s 10 -4.941287 1 Li s + 94 3.310401 6 Li s 6 -2.947105 1 Li s + 42 -2.497542 3 H s 43 2.295959 3 H s + 149 2.223439 8 H s 97 -2.161019 6 Li pz + 9 -2.150072 1 Li pz 68 -2.088784 5 Li pz - Vector 53 Occ=0.000000D+00 E= 1.602254D-01 - MO Center= -3.1D-01, -4.2D-01, 2.7D-01, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 1.589565D-01 + MO Center= 3.3D-01, -2.9D-01, -4.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.484545 5 Li s 65 3.709183 5 Li s - 127 -3.610185 7 Li s 32 -2.984888 2 H s - 33 2.791691 2 H s 98 -2.316691 6 Li s - 123 -1.789250 7 Li s 71 -1.691126 5 Li py - 68 1.681956 5 Li pz 97 1.656598 6 Li pz + 127 6.514264 7 Li s 123 3.883923 7 Li s + 98 -3.154683 6 Li s 52 -2.930491 4 H s + 53 2.693728 4 H s 10 -1.979885 1 Li s + 94 -1.881063 6 Li s 125 -1.764129 7 Li py + 96 -1.704465 6 Li py 8 -1.683554 1 Li py - Vector 54 Occ=0.000000D+00 E= 1.906529D-01 - MO Center= 6.4D-02, -6.7D-02, 9.5D-01, r^2= 1.8D+01 + Vector 54 Occ=0.000000D+00 E= 1.879034D-01 + MO Center= -2.2D-01, -2.2D-01, -9.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 14.394532 6 Li s 127 -13.441186 7 Li s - 94 -9.228973 6 Li s 123 8.617557 7 Li s - 95 4.730695 6 Li px 96 -4.667014 6 Li py - 124 4.517562 7 Li px 125 -4.453836 7 Li py - 99 -3.412397 6 Li px 100 3.388310 6 Li py + 10 15.792987 1 Li s 69 -12.604042 5 Li s + 6 -9.801827 1 Li s 65 7.822886 5 Li s + 7 -4.906083 1 Li px 8 -4.890620 1 Li py + 66 -4.202957 5 Li px 67 -4.187528 5 Li py + 9 -3.800480 1 Li pz 11 3.700289 1 Li px - Vector 55 Occ=0.000000D+00 E= 1.906533D-01 - MO Center= -6.5D-01, -5.3D-01, -2.4D-01, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 1.879041D-01 + MO Center= 3.0D-01, 1.4D-01, -2.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 15.527187 1 Li s 6 -9.954597 1 Li s - 127 -9.224972 7 Li s 98 -7.759736 6 Li s - 123 5.914556 7 Li s 9 -5.278151 1 Li pz - 94 4.974552 6 Li s 8 -4.297254 1 Li py - 7 -4.141156 1 Li px 126 -3.869653 7 Li pz + 69 12.280568 5 Li s 98 -10.804449 6 Li s + 127 -9.245075 7 Li s 10 7.768883 1 Li s + 65 -7.621732 5 Li s 94 6.705534 6 Li s + 123 5.738240 7 Li s 6 -4.822030 1 Li s + 68 -4.707205 5 Li pz 97 -4.381697 6 Li pz - Vector 56 Occ=0.000000D+00 E= 1.906550D-01 - MO Center= 5.9D-01, 5.9D-01, -7.1D-01, r^2= 1.8D+01 + Vector 56 Occ=0.000000D+00 E= 1.879047D-01 + MO Center= -7.7D-02, 7.7D-02, 1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 17.006301 5 Li s 65 -10.903232 5 Li s - 10 -7.050390 1 Li s 66 5.090174 5 Li px - 67 5.072590 5 Li py 127 -5.060415 7 Li s - 98 -4.895470 6 Li s 68 -4.860925 5 Li pz - 6 4.519859 1 Li s 33 3.956686 2 H s + 127 -14.907611 7 Li s 98 13.802629 6 Li s + 123 9.252654 7 Li s 94 -8.566452 6 Li s + 124 4.723421 7 Li px 125 -4.714288 7 Li py + 95 4.479626 6 Li px 96 -4.470494 6 Li py + 128 -3.531289 7 Li px 129 3.527448 7 Li py - Vector 57 Occ=0.000000D+00 E= 2.555804D-01 - MO Center= 3.0D-06, 2.4D-06, -2.8D-06, r^2= 1.1D+01 + Vector 57 Occ=0.000000D+00 E= 2.549754D-01 + MO Center= -1.5D-06, 3.7D-06, 5.6D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.464143 2 H s 43 5.464144 3 H s - 53 5.464139 4 H s 150 5.464140 8 H s - 10 -3.906024 1 Li s 69 -3.905929 5 Li s - 98 -3.906002 6 Li s 127 -3.906022 7 Li s - 6 -0.517913 1 Li s 65 -0.517998 5 Li s + 33 4.958015 2 H s 43 4.957990 3 H s + 53 4.958002 4 H s 150 4.957990 8 H s + 10 -3.545552 1 Li s 69 -3.545461 5 Li s + 98 -3.545645 6 Li s 127 -3.545556 7 Li s + 32 0.710254 2 H s 42 0.710161 3 H s - Vector 58 Occ=0.000000D+00 E= 2.777574D-01 - MO Center= 4.6D-06, 1.3D-06, -1.2D-05, r^2= 1.1D+01 + Vector 58 Occ=0.000000D+00 E= 2.772726D-01 + MO Center= -1.1D-06, 1.1D-05, 8.8D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.966627 2 H s 43 8.966648 3 H s - 53 8.966652 4 H s 150 8.966645 8 H s - 10 -6.062566 1 Li s 69 -6.062746 5 Li s - 98 -6.062586 6 Li s 127 -6.062639 7 Li s - 32 -4.027354 2 H s 42 -4.027413 3 H s + 33 9.082621 2 H s 43 9.082580 3 H s + 53 9.082639 4 H s 150 9.082578 8 H s + 10 -6.128234 1 Li s 69 -6.128009 5 Li s + 98 -6.128366 6 Li s 127 -6.127974 7 Li s + 32 -4.014161 2 H s 42 -4.014290 3 H s - Vector 59 Occ=0.000000D+00 E= 2.915775D-01 - MO Center= 6.5D-06, 5.2D-06, -5.0D-06, r^2= 1.0D+01 + Vector 59 Occ=0.000000D+00 E= 2.905799D-01 + MO Center= -2.0D-01, -4.3D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.928146 1 Li dyz 87 -0.928177 5 Li dyz - 116 -0.928121 6 Li dyz 145 0.928138 7 Li dyz - 7 0.693974 1 Li px 66 -0.693952 5 Li px - 95 -0.693798 6 Li px 124 0.693933 7 Li px - 26 -0.591193 1 Li dxz 85 0.591222 5 Li dxz + 6 12.931603 1 Li s 94 -7.354923 6 Li s + 10 6.889407 1 Li s 7 5.958819 1 Li px + 9 5.755320 1 Li pz 8 5.602062 1 Li py + 65 -4.612515 5 Li s 98 -3.918670 6 Li s + 95 3.677195 6 Li px 97 3.473465 6 Li pz - Vector 60 Occ=0.000000D+00 E= 2.915775D-01 - MO Center= 2.6D-06, 1.4D-05, -1.2D-06, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.905807D-01 + MO Center= 5.2D-01, 5.2D-02, -6.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.877165 1 Li dxy 84 0.877259 5 Li dxy - 113 -0.877169 6 Li dxy 142 -0.877254 7 Li dxy - 26 -0.730381 1 Li dxz 85 0.730388 5 Li dxz - 114 -0.730369 6 Li dxz 143 0.730395 7 Li dxz - 9 0.655731 1 Li pz 68 0.655929 5 Li pz + 65 11.550127 5 Li s 94 -10.338881 6 Li s + 69 6.154002 5 Li s 98 -5.508113 6 Li s + 67 -5.398918 5 Li py 68 5.273863 5 Li pz + 96 -4.903056 6 Li py 66 -4.793423 5 Li px + 97 4.778710 6 Li pz 95 4.162575 6 Li px - Vector 61 Occ=0.000000D+00 E= 2.929515D-01 - MO Center= -1.5D-01, 1.3D-01, 5.4D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 2.905837D-01 + MO Center= -3.1D-01, 3.8D-01, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 12.465795 7 Li s 94 -9.640508 6 Li s - 127 6.706933 7 Li s 125 -5.745995 7 Li py - 124 5.618095 7 Li px 98 -5.187343 6 Li s - 126 -5.205880 7 Li pz 96 -4.603289 6 Li py - 95 4.474984 6 Li px 97 3.736218 6 Li pz + 123 13.470345 7 Li s 127 7.177796 7 Li s + 124 6.065959 7 Li px 126 -6.003289 7 Li pz + 125 -5.968074 7 Li py 65 -5.287944 5 Li s + 94 -4.653746 6 Li s 6 -3.528646 1 Li s + 52 3.353612 4 H s 69 -2.816898 5 Li s - Vector 62 Occ=0.000000D+00 E= 2.929520D-01 - MO Center= -2.2D-01, -4.9D-01, -1.4D-01, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 2.910953D-01 + MO Center= 1.4D-05, 1.1D-06, 5.3D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 12.586885 1 Li s 94 -8.824617 6 Li s - 10 6.772471 1 Li s 9 5.849081 1 Li pz - 7 5.572518 1 Li px 8 5.309206 1 Li py - 98 -4.747605 6 Li s 97 4.326775 6 Li pz - 123 -4.268179 7 Li s 95 4.051064 6 Li px + 28 -0.837254 1 Li dyz 87 0.837201 5 Li dyz + 116 0.837588 6 Li dyz 145 -0.837503 7 Li dyz + 25 0.783760 1 Li dxy 84 0.783913 5 Li dxy + 113 -0.783920 6 Li dxy 142 -0.783879 7 Li dxy + 7 -0.616316 1 Li px 66 0.615961 5 Li px - Vector 63 Occ=0.000000D+00 E= 2.929559D-01 - MO Center= 3.7D-01, 3.6D-01, -4.0D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 2.910953D-01 + MO Center= 1.3D-05, 4.5D-05, 7.0D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 13.810559 5 Li s 69 7.430971 5 Li s - 66 -6.124916 5 Li px 67 -6.143504 5 Li py - 68 6.088748 5 Li pz 6 -5.128788 1 Li s - 94 -4.502113 6 Li s 123 -4.179577 7 Li s - 32 3.335863 2 H s 10 -2.759268 1 Li s + 26 0.935921 1 Li dxz 85 -0.936101 5 Li dxz + 114 0.936100 6 Li dxz 143 -0.936005 7 Li dxz + 8 0.689221 1 Li py 67 -0.688887 5 Li py + 96 0.689585 6 Li py 125 -0.688679 7 Li py + 25 -0.514306 1 Li dxy 84 -0.514411 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 3.005753D-01 - MO Center= 1.4D-01, -1.4D-01, -2.9D-01, r^2= 9.4D+00 + Vector 64 Occ=0.000000D+00 E= 3.001359D-01 + MO Center= -2.1D-01, 1.9D-01, -2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.179073 1 Li dzz 88 -1.179072 5 Li dzz - 9 0.964266 1 Li pz 68 -0.964319 5 Li pz - 83 0.871720 5 Li dxx 112 -0.871712 6 Li dxx - 27 -0.862003 1 Li dyy 115 0.861998 6 Li dyy - 66 -0.713039 5 Li px 95 0.712966 6 Li px + 29 -1.066330 1 Li dzz 88 1.066334 5 Li dzz + 24 0.987625 1 Li dxx 141 -0.987625 7 Li dxx + 86 -0.939276 5 Li dyy 144 0.939274 7 Li dyy + 9 -0.845744 1 Li pz 68 0.845849 5 Li pz + 7 0.783409 1 Li px 124 -0.783404 7 Li px - Vector 65 Occ=0.000000D+00 E= 3.005753D-01 - MO Center= 9.6D-02, 2.9D-01, 6.8D-02, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 3.001360D-01 + MO Center= -1.8D-02, -3.2D-01, 1.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 1.203860 5 Li dyy 144 -1.203861 7 Li dyy - 67 -0.984667 5 Li py 125 0.984698 7 Li py - 83 -0.866916 5 Li dxx 112 0.866923 6 Li dxx - 66 0.709011 5 Li px 95 -0.709071 6 Li px - 117 -0.661357 6 Li dzz 146 0.661355 7 Li dzz + 27 1.226167 1 Li dyy 115 -1.226166 6 Li dyy + 8 0.972632 1 Li py 96 -0.972607 6 Li py + 24 -0.677841 1 Li dxx 141 0.677844 7 Li dxx + 83 -0.612001 5 Li dxx 112 0.611995 6 Li dxx + 117 0.614158 6 Li dzz 146 -0.614161 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 3.005753D-01 - MO Center= -2.3D-01, -1.6D-01, 2.2D-01, r^2= 9.4D+00 + Vector 66 Occ=0.000000D+00 E= 3.001360D-01 + MO Center= 2.3D-01, 1.3D-01, 2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.072061 1 Li dxx 141 -1.072051 7 Li dxx - 117 -1.051996 6 Li dzz 146 1.051989 7 Li dzz - 7 0.876930 1 Li px 124 -0.876766 7 Li px - 27 -0.871104 1 Li dyy 115 0.871097 6 Li dyy - 97 0.860610 6 Li pz 126 -0.860446 7 Li pz + 83 1.057829 5 Li dxx 112 -1.057824 6 Li dxx + 117 1.063100 6 Li dzz 146 -1.063096 7 Li dzz + 97 -0.843301 6 Li pz 66 -0.839091 5 Li px + 126 0.843252 7 Li pz 95 0.838983 6 Li px + 86 -0.789543 5 Li dyy 144 0.789543 7 Li dyy - Vector 67 Occ=0.000000D+00 E= 3.458660D-01 - MO Center= -2.7D-01, -2.3D-01, 4.6D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 3.456964D-01 + MO Center= 1.9D-01, 2.0D-01, 4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.968536 6 Li pz 126 -5.968657 7 Li pz - 7 4.788995 1 Li px 124 -4.789124 7 Li px - 8 -4.408430 1 Li py 96 4.408544 6 Li py - 113 -3.134990 6 Li dxy 142 3.134764 7 Li dxy - 101 -2.918708 6 Li pz 130 2.918723 7 Li pz + 97 6.138094 6 Li pz 126 -6.138000 7 Li pz + 67 -4.443374 5 Li py 125 4.443369 7 Li py + 66 4.147877 5 Li px 95 -4.147970 6 Li px + 113 -3.237027 6 Li dxy 142 3.237173 7 Li dxy + 101 -2.997434 6 Li pz 130 2.997493 7 Li pz - Vector 68 Occ=0.000000D+00 E= 3.458661D-01 - MO Center= 5.6D-03, 4.6D-01, 3.2D-03, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 3.456966D-01 + MO Center= -3.4D-01, -5.0D-02, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 6.174135 5 Li py 125 -6.174155 7 Li py - 66 -3.960163 5 Li px 95 3.960053 6 Li px - 7 3.905299 1 Li px 124 -3.905394 7 Li px - 85 -3.242819 5 Li dxz 143 3.242771 7 Li dxz - 71 -3.019258 5 Li py 129 3.019230 7 Li py + 7 5.773117 1 Li px 124 -5.772970 7 Li px + 8 -4.467538 1 Li py 96 4.467538 6 Li py + 67 4.015021 5 Li py 125 -4.015028 7 Li py + 28 -3.044503 1 Li dyz 145 3.044718 7 Li dyz + 11 -2.819155 1 Li px 128 2.819286 7 Li px - Vector 69 Occ=0.000000D+00 E= 3.458662D-01 - MO Center= 2.6D-01, -2.2D-01, -4.6D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 3.456967D-01 + MO Center= 1.5D-01, -1.5D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.994551 1 Li pz 68 -5.994630 5 Li pz - 66 -4.781795 5 Li px 95 4.781843 6 Li px - 8 -4.322723 1 Li py 96 4.322834 6 Li py - 25 -3.148361 1 Li dxy 84 3.148481 5 Li dxy - 13 -2.931452 1 Li pz 72 2.931427 5 Li pz + 9 6.243550 1 Li pz 68 -6.243252 5 Li pz + 8 -4.105201 1 Li py 96 4.105188 6 Li py + 66 -4.027999 5 Li px 95 4.028072 6 Li px + 25 -3.292495 1 Li dxy 84 3.292850 5 Li dxy + 13 -3.048887 1 Li pz 72 3.048926 5 Li pz - Vector 70 Occ=0.000000D+00 E= 3.620770D-01 - MO Center= -1.2D-01, -2.8D-01, -1.0D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.604142D-01 + MO Center= 6.2D-02, 5.6D-02, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.750926 1 Li s 98 -7.195302 6 Li s - 6 5.456709 1 Li s 149 -4.847989 8 H s - 94 -3.652089 6 Li s 9 3.338427 1 Li pz - 42 3.244622 3 H s 97 2.972541 6 Li pz - 7 2.903474 1 Li px 127 -2.749260 7 Li s + 69 9.887105 5 Li s 10 -8.107921 1 Li s + 65 5.135105 5 Li s 32 -4.601484 2 H s + 6 -4.211091 1 Li s 149 3.773303 8 H s + 67 -3.231630 5 Li py 8 -3.044121 1 Li py + 66 -3.041230 5 Li px 7 -2.852793 1 Li px - Vector 71 Occ=0.000000D+00 E= 3.620778D-01 - MO Center= -7.0D-02, 4.5D-02, 2.8D-01, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.604152D-01 + MO Center= 1.1D-01, -2.2D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 9.979012 7 Li s 98 -8.175649 6 Li s - 123 5.064847 7 Li s 52 -4.499409 4 H s - 94 -4.149505 6 Li s 42 3.686329 3 H s - 125 -3.499779 7 Li py 96 -3.313412 6 Li py - 10 -2.841982 1 Li s 8 -2.764228 1 Li py + 98 9.696953 6 Li s 10 -7.012844 1 Li s + 94 5.036241 6 Li s 42 -4.512571 3 H s + 69 -4.392629 5 Li s 97 -3.675951 6 Li pz + 6 -3.642196 1 Li s 9 -3.391859 1 Li pz + 149 3.263455 8 H s 68 -3.115976 5 Li pz - Vector 72 Occ=0.000000D+00 E= 3.620801D-01 - MO Center= 1.9D-01, 2.4D-01, -1.8D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.604173D-01 + MO Center= -1.8D-01, 1.7D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.400450 5 Li s 65 5.786446 5 Li s - 32 -5.140559 2 H s 127 -4.954347 7 Li s - 98 -3.614620 6 Li s 68 3.096980 5 Li pz - 33 -2.911479 2 H s 66 -2.921497 5 Li px - 10 -2.830986 1 Li s 67 -2.621402 5 Li py + 127 10.997121 7 Li s 123 5.711598 7 Li s + 98 -5.324491 6 Li s 52 -5.117819 4 H s + 125 -3.102700 7 Li py 10 -3.024279 1 Li s + 124 3.015703 7 Li px 53 -2.905058 4 H s + 94 -2.765455 6 Li s 69 -2.647760 5 Li s - Vector 73 Occ=0.000000D+00 E= 3.781240D-01 - MO Center= 4.6D-06, -7.8D-07, -4.9D-06, r^2= 9.0D+00 + Vector 73 Occ=0.000000D+00 E= 3.768242D-01 + MO Center= -3.9D-06, 6.5D-06, 2.0D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.190145 1 Li dzz 88 1.190165 5 Li dzz - 117 1.190144 6 Li dzz 146 1.190101 7 Li dzz - 27 -0.974516 1 Li dyy 86 -0.974454 5 Li dyy - 115 -0.974450 6 Li dyy 144 -0.974489 7 Li dyy - 9 0.595178 1 Li pz 68 0.595143 5 Li pz + 27 1.257770 1 Li dyy 86 1.257801 5 Li dyy + 115 1.257759 6 Li dyy 144 1.257814 7 Li dyy + 29 -0.728463 1 Li dzz 88 -0.728512 5 Li dzz + 117 -0.728502 6 Li dzz 146 -0.728497 7 Li dzz + 8 0.623313 1 Li py 67 -0.623459 5 Li py - Vector 74 Occ=0.000000D+00 E= 3.781240D-01 - MO Center= -3.7D-07, -2.4D-06, -4.5D-06, r^2= 9.0D+00 + Vector 74 Occ=0.000000D+00 E= 3.768242D-01 + MO Center= 1.1D-06, 5.2D-06, -2.5D-07, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.249750 1 Li dxx 83 1.249729 5 Li dxx - 112 1.249750 6 Li dxx 141 1.249738 7 Li dxx - 27 -0.811644 1 Li dyy 86 -0.811617 5 Li dyy - 115 -0.811661 6 Li dyy 144 -0.811636 7 Li dyy - 7 0.624900 1 Li px 66 -0.624880 5 Li px + 24 1.146789 1 Li dxx 83 1.146783 5 Li dxx + 112 1.146789 6 Li dxx 141 1.146756 7 Li dxx + 29 -1.031778 1 Li dzz 88 -1.031778 5 Li dzz + 117 -1.031775 6 Li dzz 146 -1.031752 7 Li dzz + 7 0.568374 1 Li px 66 -0.568352 5 Li px - Vector 75 Occ=0.000000D+00 E= 3.945882D-01 - MO Center= 3.3D-01, -3.1D-01, -6.5D-01, r^2= 1.3D+01 + Vector 75 Occ=0.000000D+00 E= 3.944807D-01 + MO Center= 9.3D-02, 7.1D-01, 9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 10.557946 4 H s 127 9.899622 7 Li s - 42 -6.390753 3 H s 98 -5.992343 6 Li s - 53 -3.711026 4 H s 97 3.230654 6 Li pz - 7 -2.985228 1 Li px 67 2.958504 5 Li py - 126 -2.357355 7 Li pz 149 -2.306094 8 H s + 149 9.511639 8 H s 10 8.790132 1 Li s + 42 -8.335784 3 H s 98 -7.703546 6 Li s + 150 -3.324002 8 H s 96 -3.065515 6 Li py + 43 2.913151 3 H s 8 2.818893 1 Li py + 68 -2.605292 5 Li pz 124 -2.595949 7 Li px - Vector 76 Occ=0.000000D+00 E= 3.945895D-01 - MO Center= -1.5D-01, 4.8D-01, -5.8D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 3.944817D-01 + MO Center= -2.7D-01, -1.7D-02, 8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 8.840437 3 H s 98 8.289934 6 Li s - 149 -7.411237 8 H s 10 -6.949797 1 Li s - 32 -4.388054 2 H s 69 -4.115010 5 Li s - 43 -3.107409 3 H s 52 2.958836 4 H s - 8 -2.828823 1 Li py 127 2.774617 7 Li s + 32 7.818101 2 H s 69 7.225588 5 Li s + 42 -7.038349 3 H s 98 -6.505030 6 Li s + 149 -5.374412 8 H s 10 -4.967025 1 Li s + 52 4.594690 4 H s 127 4.246807 7 Li s + 33 -2.732341 2 H s 95 2.530931 6 Li px - Vector 77 Occ=0.000000D+00 E= 3.945904D-01 - MO Center= -1.8D-01, -1.7D-01, 7.1D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.944829D-01 + MO Center= 1.8D-01, -7.0D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 9.904292 2 H s 69 9.288551 5 Li s - 149 -7.782789 8 H s 10 -7.298734 1 Li s - 33 -3.481613 2 H s 9 -3.137973 1 Li pz - 95 2.751603 6 Li px 150 2.735770 8 H s - 125 2.716820 7 Li py 68 2.693501 5 Li pz + 52 9.955791 4 H s 127 9.202517 7 Li s + 32 -7.676238 2 H s 69 -7.095151 5 Li s + 53 -3.479580 4 H s 67 3.145676 5 Li py + 7 -2.749203 1 Li px 97 2.757901 6 Li pz + 33 2.682717 2 H s 125 -2.667719 7 Li py - Vector 78 Occ=0.000000D+00 E= 4.378452D-01 - MO Center= -6.2D-06, -3.1D-06, 3.2D-06, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 4.366018D-01 + MO Center= 1.6D-06, 5.1D-06, -5.1D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.137957 1 Li s 65 3.137922 5 Li s - 94 3.137951 6 Li s 123 3.137963 7 Li s - 24 -1.527127 1 Li dxx 27 -1.527125 1 Li dyy - 29 -1.527123 1 Li dzz 83 -1.527120 5 Li dxx - 86 -1.527120 5 Li dyy 88 -1.527120 5 Li dzz + 6 3.163665 1 Li s 65 3.163682 5 Li s + 94 3.163648 6 Li s 123 3.163661 7 Li s + 24 -1.537483 1 Li dxx 27 -1.537485 1 Li dyy + 29 -1.537494 1 Li dzz 83 -1.537500 5 Li dxx + 86 -1.537493 5 Li dyy 88 -1.537495 5 Li dzz - Vector 79 Occ=0.000000D+00 E= 4.559152D-01 - MO Center= 1.5D-06, -2.9D-06, 4.4D-06, r^2= 9.6D+00 + Vector 79 Occ=0.000000D+00 E= 4.567546D-01 + MO Center= -2.3D-06, -5.0D-06, 4.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.540540 1 Li px 66 -1.540534 5 Li px - 95 -1.540559 6 Li px 124 1.540554 7 Li px - 24 1.286972 1 Li dxx 83 1.286962 5 Li dxx - 112 1.286973 6 Li dxx 141 1.286958 7 Li dxx - 8 -1.006796 1 Li py 67 1.006797 5 Li py + 7 1.417277 1 Li px 66 -1.417281 5 Li px + 95 -1.417290 6 Li px 124 1.417272 7 Li px + 9 -1.236647 1 Li pz 68 -1.236611 5 Li pz + 97 1.236635 6 Li pz 126 1.236620 7 Li pz + 24 1.183834 1 Li dxx 83 1.183839 5 Li dxx - Vector 80 Occ=0.000000D+00 E= 4.559152D-01 - MO Center= -3.6D-06, 6.0D-07, -8.1D-07, r^2= 9.6D+00 + Vector 80 Occ=0.000000D+00 E= 4.567546D-01 + MO Center= 1.5D-06, 3.7D-06, -2.0D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.470732 1 Li pz 68 1.470711 5 Li pz - 97 -1.470693 6 Li pz 126 -1.470719 7 Li pz - 29 1.228621 1 Li dzz 88 1.228633 5 Li dzz - 117 1.228636 6 Li dzz 146 1.228622 7 Li dzz - 8 -1.197590 1 Li py 67 1.197574 5 Li py + 8 1.532229 1 Li py 67 -1.532260 5 Li py + 96 1.532222 6 Li py 125 -1.532226 7 Li py + 27 1.279858 1 Li dyy 86 1.279851 5 Li dyy + 115 1.279853 6 Li dyy 144 1.279852 7 Li dyy + 9 -0.922573 1 Li pz 68 -0.922554 5 Li pz - Vector 81 Occ=0.000000D+00 E= 4.839509D-01 - MO Center= 4.9D-02, 8.0D-02, 5.3D-02, r^2= 7.8D+00 + Vector 81 Occ=0.000000D+00 E= 4.841834D-01 + MO Center= -5.2D-02, -6.3D-02, 6.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.706977 1 Li s 94 -2.445322 6 Li s - 10 2.200275 1 Li s 124 1.573993 7 Li px - 68 1.483236 5 Li pz 66 1.438301 5 Li px - 95 1.367242 6 Li px 126 1.347518 7 Li pz - 145 -1.274259 7 Li dyz 65 -1.261084 5 Li s + 65 4.621442 5 Li s 69 2.094683 5 Li s + 6 -1.772579 1 Li s 123 -1.729044 7 Li s + 95 -1.498467 6 Li px 7 -1.341115 1 Li px + 124 -1.343491 7 Li px 125 -1.281510 7 Li py + 9 1.266002 1 Li pz 116 1.248420 6 Li dyz - Vector 82 Occ=0.000000D+00 E= 4.839513D-01 - MO Center= -7.5D-02, 1.2D-02, -2.4D-02, r^2= 7.8D+00 + Vector 82 Occ=0.000000D+00 E= 4.841837D-01 + MO Center= 9.1D-02, -4.2D-03, -4.4D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.057231 6 Li s 65 -3.280278 5 Li s - 8 1.962967 1 Li py 125 1.916360 7 Li py - 98 1.896782 6 Li s 67 1.818787 5 Li py - 96 1.772190 6 Li py 123 -1.654239 7 Li s - 69 -1.533582 5 Li s 26 -1.509892 1 Li dxz + 123 -3.876738 7 Li s 6 3.699551 1 Li s + 127 -1.757426 7 Li s 10 1.677003 1 Li s + 67 1.588257 5 Li py 96 1.578601 6 Li py + 97 1.531746 6 Li pz 68 1.522098 5 Li pz + 8 1.386510 1 Li py 125 1.376844 7 Li py - Vector 83 Occ=0.000000D+00 E= 4.839516D-01 - MO Center= 2.6D-02, -9.2D-02, -2.9D-02, r^2= 7.8D+00 + Vector 83 Occ=0.000000D+00 E= 4.841839D-01 + MO Center= -3.9D-02, 6.7D-02, -6.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 4.394100 7 Li s 65 -3.270347 5 Li s - 127 2.054426 7 Li s 7 1.674250 1 Li px - 95 1.606840 6 Li px 69 -1.529100 5 Li s - 97 -1.523859 6 Li pz 9 -1.456455 1 Li pz - 66 1.457264 5 Li px 124 1.389864 7 Li px + 94 4.502860 6 Li s 6 -2.174670 1 Li s + 98 2.041188 6 Li s 123 -1.881329 7 Li s + 66 -1.689454 5 Li px 124 -1.562792 7 Li px + 7 -1.546845 1 Li px 95 -1.420196 6 Li px + 87 1.370475 5 Li dyz 126 -1.178572 7 Li pz - Vector 84 Occ=0.000000D+00 E= 5.238429D-01 - MO Center= -1.4D-01, 1.2D-01, 5.3D-01, r^2= 8.7D+00 + Vector 84 Occ=0.000000D+00 E= 5.226092D-01 + MO Center= -2.7D-01, -3.6D-01, -4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.119171 7 Li s 98 -7.840356 6 Li s - 52 -5.246087 4 H s 42 4.064745 3 H s - 126 3.471990 7 Li pz 124 -3.414305 7 Li px - 125 3.401583 7 Li py 146 -3.090975 7 Li dzz - 53 2.868438 4 H s 141 -2.783839 7 Li dxx + 10 10.902204 1 Li s 149 -5.774418 8 H s + 69 -5.170837 5 Li s 98 -4.028597 6 Li s + 8 -3.696927 1 Li py 9 -3.714067 1 Li pz + 7 -3.662051 1 Li px 29 -3.204657 1 Li dzz + 27 -3.142925 1 Li dyy 24 -3.017259 1 Li dxx + + Vector 85 Occ=0.000000D+00 E= 5.226097D-01 + MO Center= 5.5D-01, 6.2D-03, -5.1D-03, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.077421 5 Li s 98 -8.986219 6 Li s + 32 -4.807943 2 H s 42 4.759589 3 H s + 66 3.162651 5 Li px 95 -3.133555 6 Li px + 67 3.041834 5 Li py 68 -3.015288 5 Li pz + 96 3.010000 6 Li py 97 -2.983451 6 Li pz + + Vector 86 Occ=0.000000D+00 E= 5.226102D-01 + MO Center= -2.8D-01, 3.5D-01, 4.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 10.943909 7 Li s 52 -5.796684 4 H s + 98 -5.153869 6 Li s 69 -3.795036 5 Li s + 126 3.727843 7 Li pz 125 3.707474 7 Li py + 124 -3.680471 7 Li px 146 -3.214975 7 Li dzz + 144 -3.141557 7 Li dyy 53 3.038993 4 H s + + Vector 87 Occ=0.000000D+00 E= 5.670498D-01 + MO Center= 6.7D-02, 3.9D-01, 7.0D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 3.492791 8 H s 150 2.973561 8 H s + 42 -2.923994 3 H s 96 -2.593735 6 Li py + 8 2.512432 1 Li py 43 -2.489352 3 H s + 115 -2.351158 6 Li dyy 27 2.243513 1 Li dyy + 68 -1.755953 5 Li pz 124 -1.708487 7 Li px + + Vector 88 Occ=0.000000D+00 E= 5.670504D-01 + MO Center= -2.3D-01, -3.1D-02, 9.6D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.154523 2 H s 33 2.685599 2 H s + 42 -2.561486 3 H s 95 2.316636 6 Li px + 66 -2.231862 5 Li px 43 -2.180535 3 H s + 112 -2.102542 6 Li dxx 9 -2.052298 1 Li pz + 83 1.990291 5 Li dxx 29 -1.889237 1 Li dzz + + Vector 89 Occ=0.000000D+00 E= 5.670512D-01 + MO Center= 1.6D-01, -3.5D-01, -1.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.782257 4 H s 53 3.219819 4 H s + 67 2.548546 5 Li py 32 -2.369284 2 H s + 86 -2.336036 5 Li dyy 125 -2.346557 7 Li py + 144 2.068604 7 Li dyy 33 -2.016852 2 H s + 97 2.023923 6 Li pz 7 -1.987651 1 Li px + + Vector 90 Occ=0.000000D+00 E= 5.924857D-01 + MO Center= 1.8D-01, 9.6D-02, 2.7D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 3.712506 6 Li pz 126 -3.712514 7 Li pz + 66 3.260845 5 Li px 95 -3.260899 6 Li px + 113 -2.749845 6 Li dxy 142 2.749821 7 Li dxy + 87 -2.415269 5 Li dyz 116 2.415271 6 Li dyz + 67 -2.163753 5 Li py 125 2.163715 7 Li py + + Vector 91 Occ=0.000000D+00 E= 5.924857D-01 + MO Center= 3.1D-02, -3.4D-01, -2.5D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.021161 1 Li py 96 -4.021104 6 Li py + 26 -2.978395 1 Li dxz 114 2.978403 6 Li dxz + 66 2.412184 5 Li px 95 -2.412275 6 Li px + 7 -2.088910 1 Li px 124 2.088939 7 Li px + 9 -1.932150 1 Li pz 68 1.932177 5 Li pz + + Vector 92 Occ=0.000000D+00 E= 5.924858D-01 + MO Center= -2.1D-01, 2.5D-01, -2.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -3.393192 1 Li pz 67 3.396756 5 Li py + 68 3.393662 5 Li pz 125 -3.397252 7 Li py + 7 3.113088 1 Li px 124 -3.112549 7 Li px + 25 2.513508 1 Li dxy 84 -2.513390 5 Li dxy + 85 -2.516197 5 Li dxz 143 2.516073 7 Li dxz + + Vector 93 Occ=0.000000D+00 E= 5.935742D-01 + MO Center= -2.5D-06, 1.2D-05, 6.0D-06, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.848112 2 H s 43 8.848140 3 H s + 53 8.848091 4 H s 150 8.848145 8 H s + 10 -5.905934 1 Li s 69 -5.906020 5 Li s + 98 -5.906084 6 Li s 127 -5.906152 7 Li s + 32 -4.495199 2 H s 42 -4.495090 3 H s + + Vector 94 Occ=0.000000D+00 E= 6.643754D-01 + MO Center= -1.5D-01, -1.7D-01, -6.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.959324 1 Li s 65 -8.564818 5 Li s + 7 5.899139 1 Li px 8 5.699028 1 Li py + 66 4.940296 5 Li px 9 4.734965 1 Li pz + 67 4.739968 5 Li py 68 -3.084280 5 Li pz + 25 2.609541 1 Li dxy 84 -2.415926 5 Li dxy + + Vector 95 Occ=0.000000D+00 E= 6.643764D-01 + MO Center= 5.4D-01, -2.4D-01, 1.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.853582 6 Li s 65 -7.799768 5 Li s + 97 -6.075841 6 Li pz 96 5.311829 6 Li py + 68 -4.853004 5 Li pz 95 -4.787823 6 Li px + 6 -4.172089 1 Li s 67 4.088734 5 Li py + 9 -3.399886 1 Li pz 66 2.682658 5 Li px + + Vector 96 Occ=0.000000D+00 E= 6.643800D-01 + MO Center= -3.9D-01, 4.1D-01, 5.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.102592 7 Li s 124 6.128026 7 Li px + 125 -6.058901 7 Li py 126 -5.850157 7 Li pz + 94 -5.157330 6 Li s 65 -3.711703 5 Li s + 95 3.346414 6 Li px 96 -3.277393 6 Li py + 6 -3.233468 1 Li s 66 2.767542 5 Li px + + Vector 97 Occ=0.000000D+00 E= 9.578731D-01 + MO Center= -8.6D-04, 2.8D-02, 9.1D-04, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.314556 1 Li py 96 -1.314546 6 Li py + 27 0.891792 1 Li dyy 115 -0.891771 6 Li dyy + 9 -0.697573 1 Li pz 68 0.697601 5 Li pz + 66 0.659015 5 Li px 95 -0.659007 6 Li px + 97 -0.655516 6 Li pz 126 0.655529 7 Li pz + + Vector 98 Occ=0.000000D+00 E= 9.578731D-01 + MO Center= -2.0D-04, -2.8D-02, -1.8D-04, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.314863 5 Li py 125 -1.314864 7 Li py + 86 -0.892006 5 Li dyy 144 0.891993 7 Li dyy + 66 -0.681120 5 Li px 95 0.681113 6 Li px + 7 0.672186 1 Li px 124 -0.672211 7 Li px + 97 -0.642659 6 Li pz 126 0.642687 7 Li pz + + Vector 99 Occ=0.000000D+00 E= 9.578732D-01 + MO Center= 1.1D-03, 1.4D-05, -7.3D-04, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.947590 1 Li px 124 -0.947583 7 Li px + 97 0.942161 6 Li pz 126 -0.942148 7 Li pz + 9 -0.917664 1 Li pz 68 0.917676 5 Li pz + 66 0.912242 5 Li px 95 -0.912235 6 Li px + 24 0.642840 1 Li dxx 141 -0.642836 7 Li dxx + + Vector 100 Occ=0.000000D+00 E= 9.630932D-01 + MO Center= -7.9D-07, 1.5D-06, 1.4D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.679310 1 Li s 65 3.679305 5 Li s + 94 3.679287 6 Li s 123 3.679283 7 Li s + 24 -1.538273 1 Li dxx 27 -1.538259 1 Li dyy + 29 -1.538263 1 Li dzz 83 -1.538270 5 Li dxx + 86 -1.538263 5 Li dyy 88 -1.538264 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.941915D-01 + MO Center= -6.3D-02, 2.1D-01, -6.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.673409 6 Li s 42 5.125880 3 H s + 10 -4.245694 1 Li s 149 -3.835965 8 H s + 94 2.816003 6 Li s 6 -2.107352 1 Li s + 8 -1.457200 1 Li py 43 -1.453341 3 H s + 96 1.451628 6 Li py 150 1.087614 8 H s + + Vector 102 Occ=0.000000D+00 E= 9.941918D-01 + MO Center= 4.3D-03, 1.2D-03, 1.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.456220 1 Li s 69 -4.383877 5 Li s + 149 4.026183 8 H s 32 -3.960763 2 H s + 127 -2.503929 7 Li s 98 2.431496 6 Li s + 52 -2.262240 4 H s 6 2.211883 1 Li s + 42 2.196820 3 H s 65 -2.175915 5 Li s + + Vector 103 Occ=0.000000D+00 E= 9.941922D-01 + MO Center= 5.8D-02, -2.1D-01, -5.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 5.640228 7 Li s 52 5.095757 4 H s + 69 -4.306452 5 Li s 32 -3.890818 2 H s + 123 2.799538 7 Li s 65 -2.137551 5 Li s + 67 1.461029 5 Li py 125 -1.455844 7 Li py + 53 -1.444822 4 H s 33 1.103135 2 H s + + Vector 104 Occ=0.000000D+00 E= 1.004921D+00 + MO Center= 5.3D-07, -2.3D-07, -1.4D-08, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.638810 1 Li dxz 79 -0.638808 5 Li dxz + 108 0.638809 6 Li dxz 137 -0.638810 7 Li dxz + 27 0.607034 1 Li dyy 86 0.607035 5 Li dyy + 115 0.607035 6 Li dyy 144 0.607029 7 Li dyy + 26 -0.490046 1 Li dxz 85 0.490041 5 Li dxz + + Vector 105 Occ=0.000000D+00 E= 1.004921D+00 + MO Center= 2.1D-07, -4.5D-08, 3.3D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.556708 1 Li dxy 78 0.556709 5 Li dxy + 107 -0.556710 6 Li dxy 136 -0.556711 7 Li dxy + 22 -0.549742 1 Li dyz 81 0.549741 5 Li dyz + 110 0.549741 6 Li dyz 139 -0.549740 7 Li dyz + 29 0.529016 1 Li dzz 88 0.529012 5 Li dzz + + Vector 106 Occ=0.000000D+00 E= 1.105841D+00 + MO Center= -1.3D-07, -1.1D-07, -4.4D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.585432 1 Li dzz 88 0.585430 5 Li dzz + 117 0.585431 6 Li dzz 146 0.585430 7 Li dzz + 9 0.527184 1 Li pz 68 0.527179 5 Li pz + 97 -0.527182 6 Li pz 126 -0.527178 7 Li pz + 24 -0.488545 1 Li dxx 83 -0.488546 5 Li dxx + + Vector 107 Occ=0.000000D+00 E= 1.105841D+00 + MO Center= 8.6D-08, -2.3D-07, 3.9D-07, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.620059 1 Li dyy 86 0.620062 5 Li dyy + 115 0.620061 6 Li dyy 144 0.620060 7 Li dyy + 8 0.558360 1 Li py 67 -0.558373 5 Li py + 96 0.558362 6 Li py 125 -0.558364 7 Li py + 20 -0.416941 1 Li dxz 38 -0.416115 2 H py + + Vector 108 Occ=0.000000D+00 E= 1.123854D+00 + MO Center= -3.7D-02, -3.3D-02, -3.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 1.818183 8 H s 149 -1.037181 8 H s + 6 -0.941888 1 Li s 10 0.782226 1 Li s + 33 -0.675989 2 H s 53 -0.656352 4 H s + 26 -0.620378 1 Li dxz 108 0.604791 6 Li dxz + 28 -0.554909 1 Li dyz 85 -0.552065 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 1.123854D+00 + MO Center= -1.9D-03, 5.4D-02, 2.0D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.514627 4 H s 33 1.460607 2 H s + 52 0.864019 4 H s 32 -0.833207 2 H s + 123 0.784649 7 Li s 65 -0.756658 5 Li s + 87 0.665751 5 Li dyz 145 0.668981 7 Li dyz + 84 -0.651501 5 Li dxy 127 -0.651573 7 Li s + + Vector 110 Occ=0.000000D+00 E= 1.123854D+00 + MO Center= 3.9D-02, -2.2D-02, 3.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.756142 3 H s 42 -1.001790 3 H s + 94 -0.909758 6 Li s 33 -0.855501 2 H s + 53 -0.772888 4 H s 98 0.755547 6 Li s + 114 -0.730353 6 Li dxz 20 0.698446 1 Li dxz + 85 -0.676485 5 Li dxz 143 -0.671543 7 Li dxz + + Vector 111 Occ=0.000000D+00 E= 1.261437D+00 + MO Center= -5.7D-02, 5.3D-02, -3.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.785797 6 Li s 42 -2.380672 3 H s + 69 -1.282370 5 Li s 10 -1.152321 1 Li s + 32 1.095873 2 H s 149 0.984731 8 H s + 43 0.954176 3 H s 113 -0.861970 6 Li dxy + 94 0.854477 6 Li s 114 0.782643 6 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.261437D+00 + MO Center= -1.7D-02, -3.8D-02, 5.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.549042 5 Li s 32 -2.178327 2 H s + 10 -1.633740 1 Li s 149 1.396165 8 H s + 127 -1.254760 7 Li s 52 1.072239 4 H s + 33 0.873074 2 H s 87 -0.854129 5 Li dyz + 65 0.781845 5 Li s 85 -0.696291 5 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.261437D+00 + MO Center= 7.5D-02, -1.5D-02, -1.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.538661 7 Li s 52 -2.169426 4 H s + 10 -2.035999 1 Li s 149 1.739888 8 H s + 53 0.869498 4 H s 143 -0.818496 7 Li dxz + 123 0.778684 7 Li s 142 -0.766080 7 Li dxy + 26 -0.706463 1 Li dxz 150 -0.697350 8 H s + + Vector 114 Occ=0.000000D+00 E= 1.335819D+00 + MO Center= 7.2D-07, 2.0D-06, 1.9D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.364146 2 H s 43 3.364142 3 H s + 53 3.364142 4 H s 150 3.364147 8 H s + 32 -2.969303 2 H s 42 -2.969299 3 H s + 52 -2.969303 4 H s 149 -2.969297 8 H s + 6 2.098654 1 Li s 65 2.098707 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.366120D+00 + MO Center= -1.1D-01, -1.6D-01, 7.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.621632 1 Li py 96 -1.621627 6 Li py + 7 -1.415851 1 Li px 124 1.415853 7 Li px + 97 -1.059505 6 Li pz 126 1.059505 7 Li pz + 26 -1.024004 1 Li dxz 114 1.024005 6 Li dxz + 28 0.894069 1 Li dyz 145 -0.894066 7 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.366120D+00 + MO Center= -4.6D-02, 4.8D-02, -2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.741397 1 Li pz 68 -1.741401 5 Li pz + 25 -1.099642 1 Li dxy 67 -1.102947 5 Li py + 84 1.099635 5 Li dxy 125 1.102950 7 Li py + 7 -1.053629 1 Li px 124 1.053621 7 Li px + 19 0.891142 1 Li dxy 78 -0.891139 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.366120D+00 + MO Center= 1.6D-01, 1.1D-01, 1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.548386 5 Li px 95 -1.548382 6 Li px + 97 1.412838 6 Li pz 126 -1.412837 7 Li pz + 67 -1.333265 5 Li py 125 1.333264 7 Li py + 87 -0.977753 5 Li dyz 116 0.977755 6 Li dyz + 113 -0.892160 6 Li dxy 142 0.892159 7 Li dxy + + Vector 118 Occ=0.000000D+00 E= 1.397822D+00 + MO Center= -4.3D-07, 1.2D-06, 1.9D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.584710 2 H py 48 0.584715 3 H py + 58 -0.584707 4 H py 155 0.584713 8 H py + 21 0.565612 1 Li dyy 80 0.565639 5 Li dyy + 109 0.565642 6 Li dyy 138 0.565631 7 Li dyy + 8 0.337905 1 Li py 67 -0.337886 5 Li py + + Vector 119 Occ=0.000000D+00 E= 1.397822D+00 + MO Center= 1.6D-06, 1.0D-06, -1.9D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.511153 2 H pz 49 0.511166 3 H pz + 59 0.511167 4 H pz 156 -0.511156 8 H pz + 37 -0.501584 2 H px 47 -0.501586 3 H px + 57 0.501595 4 H px 154 0.501592 8 H px + 23 -0.494496 1 Li dzz 82 -0.494479 5 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.401560D+00 + MO Center= 3.0D-01, 1.8D-01, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.416574 5 Li s 6 -4.985928 1 Li s + 94 -4.530949 6 Li s 69 3.934608 5 Li s + 88 -2.215990 5 Li dzz 83 -2.195034 5 Li dxx + 86 -2.027764 5 Li dyy 10 -1.883261 1 Li s + 32 -1.718383 2 H s 98 -1.711444 6 Li s + + Vector 121 Occ=0.000000D+00 E= 1.401560D+00 + MO Center= 2.4D-03, -4.4D-01, 2.3D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -8.812572 6 Li s 6 8.766062 1 Li s + 98 -3.328718 6 Li s 10 3.311156 1 Li s + 27 -2.077527 1 Li dyy 115 2.084251 6 Li dyy + 112 1.696002 6 Li dxx 24 -1.684987 1 Li dxx + 117 1.667052 6 Li dzz 29 -1.656037 1 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.401561D+00 + MO Center= -3.0D-01, 2.6D-01, 3.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.730149 7 Li s 94 -4.223390 6 Li s + 127 4.053081 7 Li s 6 -3.784788 1 Li s + 65 -2.721850 5 Li s 146 -2.240666 7 Li dzz + 141 -2.220462 7 Li dxx 144 -2.171500 7 Li dyy + 52 -1.770094 4 H s 98 -1.595306 6 Li s + + Vector 123 Occ=0.000000D+00 E= 1.507276D+00 + MO Center= 1.5D-01, -2.3D-01, -2.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.093483 1 Li pz 68 1.093502 5 Li pz + 8 1.070175 1 Li py 96 -1.070161 6 Li py + 25 0.929706 1 Li dxy 84 -0.929700 5 Li dxy + 26 -0.909860 1 Li dxz 114 0.909864 6 Li dxz + 66 0.834065 5 Li px 95 -0.834068 6 Li px + + Vector 124 Occ=0.000000D+00 E= 1.507276D+00 + MO Center= -3.3D-01, -6.7D-03, 6.5D-03, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.256811 1 Li px 124 -1.256812 7 Li px + 28 -1.068555 1 Li dyz 145 1.068552 7 Li dyz + 18 -0.730292 1 Li dxx 135 0.730293 7 Li dxx + 8 -0.648532 1 Li py 96 0.648527 6 Li py + 22 0.645228 1 Li dyz 139 -0.645227 7 Li dyz + + Vector 125 Occ=0.000000D+00 E= 1.507276D+00 + MO Center= 1.9D-01, 2.3D-01, 2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.060263 5 Li py 97 -1.059813 6 Li pz + 125 -1.060259 7 Li py 126 1.059814 7 Li pz + 66 -0.940330 5 Li px 95 0.940327 6 Li px + 85 -0.901447 5 Li dxz 113 0.901064 6 Li dxy + 142 -0.901063 7 Li dxy 143 0.901448 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.541582D+00 + MO Center= 3.3D-06, -4.5D-06, -1.0D-05, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.724937 1 Li s 65 13.724889 5 Li s + 94 13.724804 6 Li s 123 13.724669 7 Li s + 24 -4.654583 1 Li dxx 27 -4.654575 1 Li dyy + 29 -4.654586 1 Li dzz 83 -4.654562 5 Li dxx + 86 -4.654563 5 Li dyy 88 -4.654546 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.551963D+00 + MO Center= -5.1D-02, 3.7D-01, -4.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 8.125489 6 Li s 6 -7.092622 1 Li s + 115 -3.264339 6 Li dyy 27 2.961247 1 Li dyy + 112 -2.895214 6 Li dxx 117 -2.872938 6 Li dzz + 24 2.472685 1 Li dxx 29 2.450412 1 Li dzz + 43 -1.591525 3 H s 111 -1.472179 6 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.551963D+00 + MO Center= -7.4D-02, -1.9D-02, 1.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 7.093979 5 Li s 6 -5.968717 1 Li s + 94 -4.458203 6 Li s 123 3.333175 7 Li s + 88 -2.837017 5 Li dzz 83 -2.749676 5 Li dxx + 29 2.506808 1 Li dzz 24 2.289346 1 Li dxx + 86 -2.299148 5 Li dyy 112 1.976219 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.551963D+00 + MO Center= 1.3D-01, -3.5D-01, -1.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 8.745683 7 Li s 65 -6.072418 5 Li s + 144 -3.423212 7 Li dyy 141 -3.149009 7 Li dxx + 146 -3.149719 7 Li dzz 86 2.638750 5 Li dyy + 83 2.055405 5 Li dxx 88 2.056113 5 Li dzz + 53 -1.713026 4 H s 119 -1.518063 7 Li s + + Vector 130 Occ=0.000000D+00 E= 1.659102D+00 + MO Center= 2.7D-05, -3.2D-05, -7.7D-05, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.249929 1 Li s 65 10.249808 5 Li s + 94 10.248422 6 Li s 123 10.246633 7 Li s + 24 -3.567198 1 Li dxx 27 -3.567193 1 Li dyy + 29 -3.567193 1 Li dzz 83 -3.567118 5 Li dxx + 86 -3.567118 5 Li dyy 88 -3.567115 5 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.666228D+00 + MO Center= -3.2D-01, -4.2D-01, -7.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.125337 1 Li s 65 -8.358395 5 Li s + 24 -7.513166 1 Li dxx 27 -7.519491 1 Li dyy + 29 -7.527133 1 Li dzz 88 4.472035 5 Li dzz + 94 -4.486464 6 Li s 83 4.435306 5 Li dxx + 86 4.441625 5 Li dyy 2 -3.692782 1 Li s + + Vector 132 Occ=0.000000D+00 E= 1.666229D+00 + MO Center= 7.9D-01, -1.2D-01, 8.6D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.630566 6 Li s 65 -11.151956 5 Li s + 112 -6.737674 6 Li dxx 115 -6.720587 6 Li dyy + 117 -6.713648 6 Li dzz 83 5.954662 5 Li dxx + 86 5.931746 5 Li dyy 88 5.924814 5 Li dzz + 90 -3.301753 6 Li s 97 3.266594 6 Li pz + + Vector 133 Occ=0.000000D+00 E= 1.666230D+00 + MO Center= -4.7D-01, 5.4D-01, 6.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.687661 7 Li s 141 -7.816389 7 Li dxx + 144 -7.819078 7 Li dyy 146 -7.821666 7 Li dzz + 94 -6.222204 6 Li s 65 -4.911010 5 Li s + 119 -3.839409 7 Li s 140 -3.580286 7 Li dzz + 6 -3.548982 1 Li s 124 -3.563168 7 Li px + + Vector 134 Occ=0.000000D+00 E= 2.952383D+00 + MO Center= -2.6D-06, -2.9D-06, -1.1D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.455560 2 H s 43 2.455568 3 H s + 53 2.455569 4 H s 150 2.455555 8 H s + 10 -1.845606 1 Li s 69 -1.845613 5 Li s + 98 -1.845619 6 Li s 127 -1.845632 7 Li s + 6 1.670751 1 Li s 65 1.670747 5 Li s + + Vector 135 Occ=0.000000D+00 E= 2.986049D+00 + MO Center= -7.1D-02, 7.5D-02, -8.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.258271 3 H s 51 -2.069443 4 H s + 42 -1.911210 3 H s 52 1.751402 4 H s + 40 -1.265026 3 H s 43 1.211643 3 H s + 50 1.159250 4 H s 53 -1.110328 4 H s + 94 -0.591059 6 Li s 123 0.541634 7 Li s + + Vector 136 Occ=0.000000D+00 E= 2.986049D+00 + MO Center= -2.5D-01, -3.7D-01, 5.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.056587 2 H s 32 -1.740521 2 H s + 51 -1.588783 4 H s 41 -1.361575 3 H s + 52 1.344612 4 H s 30 -1.152048 2 H s + 42 1.152323 3 H s 33 1.103441 2 H s + 50 0.889996 4 H s 148 0.893804 8 H s + + Vector 137 Occ=0.000000D+00 E= 2.986050D+00 + MO Center= 3.2D-01, 2.9D-01, 7.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.496670 8 H s 149 -2.112970 8 H s + 31 -1.680454 2 H s 32 1.422195 2 H s + 147 -1.398571 8 H s 150 1.339557 8 H s + 30 0.941348 2 H s 33 -0.901616 2 H s + 6 -0.653447 1 Li s 51 -0.498054 4 H s + + Vector 138 Occ=0.000000D+00 E= 4.113300D+00 + MO Center= -2.1D-01, -2.0D-01, -4.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.615845 3 H pz 56 -0.615845 4 H pz + 97 0.520487 6 Li pz 126 -0.520487 7 Li pz + 49 -0.485542 3 H pz 59 0.485542 4 H pz + 34 0.460098 2 H px 44 -0.460098 3 H px + 35 -0.446707 2 H py 55 0.446707 4 H py + + Vector 139 Occ=0.000000D+00 E= 4.113300D+00 + MO Center= 1.4D-01, 2.6D-01, -4.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.566298 3 H py 152 -0.566297 8 H py + 54 -0.506672 4 H px 151 0.506673 8 H px + 8 -0.478613 1 Li py 96 0.478612 6 Li py + 48 -0.446478 3 H py 155 0.446478 8 H py + 7 0.428219 1 Li px 124 -0.428220 7 Li px + + Vector 140 Occ=0.000000D+00 E= 4.113300D+00 + MO Center= 6.4D-02, -6.2D-02, 4.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.646559 2 H pz 153 -0.646559 8 H pz + 9 -0.546445 1 Li pz 68 0.546446 5 Li pz + 39 -0.509757 2 H pz 156 0.509757 8 H pz + 54 -0.369389 4 H px 151 0.369389 8 H px + 35 0.363139 2 H py 55 -0.363139 4 H py + + Vector 141 Occ=0.000000D+00 E= 4.161650D+00 + MO Center= -1.5D-01, -4.4D-01, -1.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.726335 1 Li s 10 -1.441815 1 Li s + 94 -1.185876 6 Li s 149 -1.177480 8 H s + 98 0.990430 6 Li s 27 -0.977365 1 Li dyy + 29 -0.869074 1 Li dzz 24 -0.846948 1 Li dxx + 42 0.808847 3 H s 115 0.790227 6 Li dyy + + Vector 142 Occ=0.000000D+00 E= 4.161650D+00 + MO Center= 4.0D-01, 5.8D-02, -1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.573872 5 Li s 69 -1.314484 5 Li s + 94 -1.304127 6 Li s 98 1.089194 6 Li s + 32 -1.073489 2 H s 83 -0.920115 5 Li dxx + 42 0.889504 3 H s 112 0.826714 6 Li dxx + 88 -0.820874 5 Li dzz 86 -0.714530 5 Li dyy + + Vector 143 Occ=0.000000D+00 E= 4.161650D+00 + MO Center= -2.4D-01, 3.8D-01, 2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.816955 7 Li s 127 -1.517517 7 Li s + 52 -1.239291 4 H s 144 -0.983084 7 Li dyy + 146 -0.937756 7 Li dzz 141 -0.913943 7 Li dxx + 65 -0.898369 5 Li s 69 0.750314 5 Li s + 119 -0.747636 7 Li s 86 0.665012 5 Li dyy + + Vector 144 Occ=0.000000D+00 E= 4.192526D+00 + MO Center= 3.1D-07, 8.3D-08, 3.6D-07, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.518663 2 H px 44 0.518663 3 H px + 54 -0.518663 4 H px 151 -0.518664 8 H px + 37 -0.479543 2 H px 47 -0.479542 3 H px + 57 0.479542 4 H px 154 0.479543 8 H px + 36 0.399624 2 H pz 46 -0.399624 3 H pz + + Vector 145 Occ=0.000000D+00 E= 4.192526D+00 + MO Center= 1.6D-07, 1.0D-06, 9.9D-07, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.530174 2 H py 45 -0.530174 3 H py + 55 0.530173 4 H py 152 -0.530174 8 H py + 38 -0.490185 2 H py 48 0.490184 3 H py + 58 -0.490184 4 H py 155 0.490185 8 H py + 8 0.398051 1 Li py 67 -0.398052 5 Li py + + Vector 146 Occ=0.000000D+00 E= 4.383832D+00 + MO Center= -9.3D-02, 8.3D-02, -9.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.789703 3 H s 52 -1.623134 4 H s + 94 1.066899 6 Li s 123 -0.967602 7 Li s + 43 -0.813787 3 H s 53 0.738049 4 H s + 49 0.671298 3 H pz 59 -0.622382 4 H pz + 46 -0.613718 3 H pz 47 0.609397 3 H px + + Vector 147 Occ=0.000000D+00 E= 4.383832D+00 + MO Center= -1.7D-01, -3.7D-01, 3.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.547564 2 H s 52 -1.313488 4 H s + 42 -1.044425 3 H s 65 0.922554 5 Li s + 149 0.810347 8 H s 123 -0.783012 7 Li s + 33 -0.703685 2 H s 94 -0.622615 6 Li s + 53 0.597251 4 H s 38 0.576630 2 H py + + Vector 148 Occ=0.000000D+00 E= 4.383832D+00 + MO Center= 2.6D-01, 2.8D-01, 8.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.934956 8 H s 32 -1.405623 2 H s + 6 1.153489 1 Li s 150 -0.879835 8 H s + 65 -0.837937 5 Li s 156 -0.710870 8 H pz + 155 -0.664815 8 H py 154 -0.659496 8 H px + 153 0.652132 8 H pz 33 0.639146 2 H s + + Vector 149 Occ=0.000000D+00 E= 4.499345D+00 + MO Center= 2.5D-07, -2.0D-07, 4.6D-07, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.331817 1 Li s 65 1.331814 5 Li s + 94 1.331815 6 Li s 123 1.331813 7 Li s + 32 -1.241239 2 H s 42 -1.241238 3 H s + 52 -1.241238 4 H s 149 -1.241241 8 H s + 33 1.220598 2 H s 43 1.220597 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.532779D+00 + MO Center= 9.4D-08, 4.8D-07, 3.2D-07, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.150913 2 H s 43 1.150913 3 H s + 53 1.150913 4 H s 150 1.150913 8 H s + 10 -0.766928 1 Li s 69 -0.766926 5 Li s + 98 -0.766927 6 Li s 127 -0.766930 7 Li s + 32 -0.713400 2 H s 42 -0.713401 3 H s + + Vector 151 Occ=0.000000D+00 E= 4.641331D+00 + MO Center= -4.2D-01, -3.5D-01, -7.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.316232 1 Li s 65 -1.960359 5 Li s + 10 -1.736882 1 Li s 2 1.503426 1 Li s + 1 -1.403966 1 Li s 69 1.026737 5 Li s + 8 0.905105 1 Li py 123 -0.901640 7 Li s + 61 -0.888735 5 Li s 7 0.874855 1 Li px + + Vector 152 Occ=0.000000D+00 E= 4.641331D+00 + MO Center= 7.0D-01, -8.2D-02, 4.3D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.794126 6 Li s 65 2.576290 5 Li s + 98 1.463430 6 Li s 69 -1.349335 5 Li s + 90 -1.266726 6 Li s 89 1.182926 6 Li s + 61 1.167970 5 Li s 60 -1.090703 5 Li s + 6 0.943051 1 Li s 97 0.837516 6 Li pz + + Vector 153 Occ=0.000000D+00 E= 4.641331D+00 + MO Center= -2.8D-01, 4.3D-01, 7.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.248983 7 Li s 94 -1.970102 6 Li s + 127 -1.701653 7 Li s 119 1.472937 7 Li s + 118 -1.375494 7 Li s 65 -1.189326 5 Li s + 98 1.031842 6 Li s 124 0.910787 7 Li px + 90 -0.893152 6 Li s 89 0.834065 6 Li s center of mass -------------- - x = -0.00000010 y = -0.00000009 z = -0.00000004 + x = -0.00000001 y = -0.00000006 z = -0.00000001 moments of inertia (a.u.) ------------------ - 170.888085034218 0.000004718441 -0.000007179093 - 0.000004718441 170.888084075157 -0.000007176716 - -0.000007179093 -0.000007176716 170.888083654519 + 171.941318552482 -0.000005698741 -0.000003527002 + -0.000005698741 171.941306348624 -0.000002348447 + -0.000003527002 -0.000002348447 171.941317187342 Multipole analysis of the density --------------------------------- @@ -6622,18 +12477,80 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000001 0.000000 0.000000 -0.000001 - 1 0 1 0 -0.000001 0.000000 0.000000 -0.000001 - 1 0 0 1 -0.000000 0.000000 0.000000 -0.000001 + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 -0.000001 + 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 - 2 2 0 0 -12.890520 -28.229601 -28.229601 43.568682 - 2 1 1 0 -0.000002 -0.000000 -0.000000 -0.000001 - 2 1 0 1 -0.000001 -0.000003 -0.000003 0.000005 - 2 0 2 0 -12.890519 -28.229601 -28.229601 43.568682 - 2 0 1 1 -0.000001 -0.000003 -0.000003 0.000005 - 2 0 0 2 -12.890519 -28.229601 -28.229601 43.568683 + 2 2 0 0 -12.858813 -28.312904 -28.312904 43.766995 + 2 1 1 0 0.000003 0.000001 0.000001 0.000001 + 2 1 0 1 0.000001 0.000000 0.000000 0.000001 + 2 0 2 0 -12.858813 -28.312908 -28.312908 43.767002 + 2 0 1 1 0.000001 0.000000 0.000000 0.000000 + 2 0 0 2 -12.858812 -28.312904 -28.312904 43.766996 + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + 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 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + NWChem DFT Gradient Module -------------------------- @@ -6649,28 +12566,359 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.612688 -1.612688 -1.612688 -0.000426 -0.000426 -0.000426 - 2 h -1.757806 -1.757806 1.757806 0.000226 0.000226 -0.000226 - 3 h -1.757806 1.757806 -1.757807 0.000226 -0.000226 0.000226 - 4 h 1.757806 -1.757806 -1.757806 -0.000226 0.000226 0.000226 - 5 li 1.612688 1.612688 -1.612688 0.000426 0.000426 -0.000426 - 6 li 1.612688 -1.612688 1.612688 0.000426 -0.000426 0.000426 - 7 li -1.612688 1.612688 1.612688 -0.000426 0.000426 0.000426 - 8 h 1.757807 1.757807 1.757807 -0.000226 -0.000226 -0.000226 + 1 li -1.619019 -1.619019 -1.619019 -0.000906 -0.000906 -0.000906 + 2 h -1.754446 -1.754446 1.754446 0.000394 0.000395 -0.000394 + 3 h -1.754447 1.754447 -1.754446 0.000394 -0.000394 0.000395 + 4 h 1.754447 -1.754447 -1.754447 -0.000394 0.000394 0.000394 + 5 li 1.619019 1.619019 -1.619019 0.000906 0.000906 -0.000906 + 6 li 1.619019 -1.619019 1.619019 0.000906 -0.000906 0.000906 + 7 li -1.619019 1.619019 1.619019 -0.000906 0.000906 0.000906 + 8 h 1.754446 1.754446 1.754446 -0.000395 -0.000394 -0.000395 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.57 | + | CPU | 0.00 | 0.59 | ---------------------------------------- - | WALL | 0.01 | 7.57 | + | WALL | 0.00 | 0.59 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -32.60112206 -9.5D-05 0.00043 0.00034 0.00768 0.00924 125.8 - ok +@ 3 -32.60108134 -1.8D-05 0.00019 0.00004 0.00538 0.00695 18.3 + 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 1.78804 0.00010 + 2 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Torsion 5 1 2 7 42.83569 0.00002 + 267 Torsion 5 1 3 7 -85.67139 -0.00004 + 268 Torsion 5 1 4 6 85.67139 0.00004 + 269 Torsion 5 1 6 7 70.52877 -0.00000 + 270 Torsion 5 1 6 8 35.26439 -0.00000 + 271 Torsion 5 1 7 6 -70.52878 -0.00000 + 272 Torsion 5 1 7 8 -35.26439 -0.00000 + 273 Torsion 5 3 1 6 42.83570 0.00002 + 274 Torsion 5 3 1 7 85.67139 0.00004 + 275 Torsion 5 3 7 6 -42.83569 -0.00002 + 276 Torsion 5 3 7 8 4.60518 -0.00004 + 277 Torsion 5 4 1 6 -85.67139 -0.00004 + 278 Torsion 5 4 1 7 -42.83569 -0.00002 + 279 Torsion 5 4 6 7 42.83569 0.00002 + 280 Torsion 5 4 6 8 -4.60517 0.00004 + 281 Torsion 5 6 1 7 -70.52877 0.00000 + 282 Torsion 5 6 2 7 -42.83570 -0.00002 + 283 Torsion 5 6 7 8 -57.85984 0.00003 + 284 Torsion 5 6 8 7 85.67140 0.00004 + 285 Torsion 5 7 1 6 70.52878 0.00000 + 286 Torsion 5 7 2 6 42.83570 0.00002 + 287 Torsion 5 7 6 8 57.85984 -0.00003 + 288 Torsion 5 7 8 6 -85.67140 -0.00004 + 289 Torsion 5 8 6 7 -85.67140 -0.00004 + 290 Torsion 5 8 7 6 85.67140 0.00004 + 291 Torsion 6 1 2 7 85.67139 0.00004 + 292 Torsion 6 1 3 7 -42.83569 -0.00002 + 293 Torsion 6 1 5 7 -70.52878 0.00000 + 294 Torsion 6 1 5 8 -35.26439 0.00000 + 295 Torsion 6 1 7 8 35.26439 0.00000 + 296 Torsion 6 2 1 7 -85.67139 -0.00004 + 297 Torsion 6 2 7 8 -4.60517 0.00004 + 298 Torsion 6 4 1 7 42.83569 0.00002 + 299 Torsion 6 4 5 7 -42.83569 -0.00002 + 300 Torsion 6 4 5 8 4.60517 -0.00004 + 301 Torsion 6 5 1 7 70.52878 -0.00000 + 302 Torsion 6 5 3 7 42.83569 0.00002 + 303 Torsion 6 5 7 8 57.85984 -0.00003 + 304 Torsion 6 5 8 7 -85.67140 -0.00004 + 305 Torsion 6 7 5 8 -57.85984 0.00003 + 306 Torsion 6 8 5 7 85.67140 0.00004 + 307 Torsion 7 1 5 8 35.26439 -0.00000 + 308 Torsion 7 1 6 8 -35.26439 0.00000 + 309 Torsion 7 2 6 8 4.60517 -0.00004 + 310 Torsion 7 3 5 8 -4.60518 0.00004 + 311 Torsion 7 5 6 8 -57.85984 0.00003 + 312 Torsion 7 6 5 8 57.85984 -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 ----------------- @@ -6703,9 +12951,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -6731,7 +12979,7 @@ 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. @@ -6743,898 +12991,1605 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83414E-06 - Largest S eigenvalue : 8.83414E-06 + Smallest S eigenvalue : 9.18072E-06 + Largest S eigenvalue : 9.18072E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with eigenvalues: - 8.83D-06 8.83D-06 8.83D-06 + 9.18D-06 9.18D-06 9.18D-06 Loading old vectors from job with title : - Time after variat. SCF: 124.6 - Time prior to 1st pass: 124.6 + Time after variat. SCF: 18.8 + Time prior to 1st pass: 18.8 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000119573064 + Grid integrated density: 16.000115136863 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.6011370115 -5.84D+01 1.28D-04 2.27D-05 127.9 - Grid integrated density: 16.000119605424 + d= 0,ls=0.0,diis 1 -32.6011001037 -5.83D+01 3.13D-05 1.59D-06 19.2 + Grid integrated density: 16.000115140646 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.6011415323 -4.52D-06 2.43D-05 1.62D-06 131.2 - Grid integrated density: 16.000119425256 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -32.6011419066 -3.74D-07 4.58D-06 1.03D-07 134.5 + d= 0,ls=0.0,diis 2 -32.6011004153 -3.12D-07 6.28D-06 1.19D-07 19.5 - Total DFT energy = -32.601141906618 - One electron energy = -93.864813482506 - Coulomb energy = 44.630346300080 - Exchange-Corr. energy = -9.168893255764 - Nuclear repulsion energy = 25.802218531572 + Total DFT energy = -32.601100415338 + One electron energy = -93.719432508689 + Coulomb energy = 44.563237958264 + Exchange-Corr. energy = -9.166460625831 + Nuclear repulsion energy = 25.721554760918 - Numeric. integr. density = 16.000119425256 + Numeric. integr. density = 16.000115140646 - Total iterative time = 9.9s + Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.104822D+00 - MO Center= -4.0D-06, -3.8D-06, 1.0D-06, r^2= 2.3D+00 + Vector 1 Occ=2.000000D+00 E=-2.104180D+00 + MO Center= -3.7D-06, -5.6D-06, -9.3D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307380 1 Li s 60 0.307377 5 Li s - 89 0.307379 6 Li s 118 0.307379 7 Li s - 2 0.207590 1 Li s 61 0.207588 5 Li s - 90 0.207589 6 Li s 119 0.207589 7 Li s + 1 0.307403 1 Li s 60 0.307400 5 Li s + 89 0.307398 6 Li s 118 0.307398 7 Li s + 2 0.207792 1 Li s 61 0.207790 5 Li s + 90 0.207789 6 Li s 119 0.207789 7 Li s + 6 0.043727 1 Li s 65 0.043727 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.102654D+00 - MO Center= -6.4D-01, -5.5D-01, -3.6D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-2.102133D+00 + MO Center= -4.7D-01, -5.0D-01, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.518869 1 Li s 2 0.343523 1 Li s - 118 -0.254703 7 Li s 89 -0.210487 6 Li s - 119 -0.168629 7 Li s + 1 0.528689 1 Li s 2 0.350144 1 Li s + 60 -0.250902 5 Li s 61 -0.166170 5 Li s + 89 -0.149625 6 Li s 118 -0.128169 7 Li s + 90 -0.099095 6 Li s 119 -0.084884 7 Li s + 10 0.064836 1 Li s 29 -0.041244 1 Li dzz - Vector 3 Occ=2.000000D+00 E=-2.102654D+00 - MO Center= 3.0D-02, -3.3D-02, 8.5D-01, r^2= 1.6D+00 + Vector 3 Occ=2.000000D+00 E=-2.102133D+00 + MO Center= 6.9D-01, 2.5D-01, -1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.444104 6 Li s 118 -0.427885 7 Li s - 90 0.294024 6 Li s 119 -0.283286 7 Li s + 60 0.463522 5 Li s 89 -0.358274 6 Li s + 61 0.306985 5 Li s 90 -0.237280 6 Li s + 118 -0.180156 7 Li s 119 -0.119315 7 Li s + 1 0.074905 1 Li s 69 0.056844 5 Li s + 2 0.049609 1 Li s 98 -0.043936 6 Li s - Vector 4 Occ=2.000000D+00 E=-2.102654D+00 - MO Center= 6.1D-01, 5.8D-01, -4.8D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-2.102133D+00 + MO Center= -2.1D-01, 2.5D-01, 8.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.531911 5 Li s 61 0.352158 5 Li s - 89 -0.210787 6 Li s 118 -0.194948 7 Li s + 118 0.486906 7 Li s 89 -0.367713 6 Li s + 119 0.322472 7 Li s 90 -0.243531 6 Li s + 60 -0.090306 5 Li s 61 -0.059809 5 Li s + 127 0.059712 7 Li s 98 -0.045094 6 Li s + 146 -0.038518 7 Li dzz 144 -0.037435 7 Li dyy - Vector 5 Occ=2.000000D+00 E=-3.641676D-01 - MO Center= -2.0D-07, -2.5D-07, -1.4D-07, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-3.637625D-01 + MO Center= 3.1D-07, 1.7D-07, 3.9D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.236176 1 Li s 65 0.236177 5 Li s - 94 0.236176 6 Li s 123 0.236176 7 Li s - 32 0.167014 2 H s 42 0.167014 3 H s - 52 0.167014 4 H s 149 0.167014 8 H s + 6 0.232247 1 Li s 65 0.232248 5 Li s + 94 0.232248 6 Li s 123 0.232248 7 Li s + 32 0.168278 2 H s 42 0.168278 3 H s + 52 0.168278 4 H s 149 0.168278 8 H s + 31 0.146312 2 H s 41 0.146311 3 H s - Vector 6 Occ=2.000000D+00 E=-2.889734D-01 - MO Center= 1.8D-01, -2.0D-01, -8.2D-01, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-2.875264D-01 + MO Center= 4.0D-01, 2.5D-01, 7.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.311910 4 H s 42 -0.248539 3 H s - 51 0.248807 4 H s 41 -0.198256 3 H s - 127 0.177202 7 Li s 50 0.151073 4 H s + 149 0.327434 8 H s 148 0.258232 8 H s + 32 -0.207991 2 H s 10 0.182970 1 Li s + 31 -0.164033 2 H s 147 0.156882 8 H s + 52 -0.120424 4 H s 6 -0.118631 1 Li s + 69 -0.116215 5 Li s 30 -0.099654 2 H s - Vector 7 Occ=2.000000D+00 E=-2.889734D-01 - MO Center= -6.4D-01, -3.0D-01, 1.5D-01, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-2.875264D-01 + MO Center= 1.7D-02, -7.4D-01, -1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.304213 2 H s 31 0.242667 2 H s - 42 -0.222799 3 H s 41 -0.177724 3 H s - 69 0.172846 5 Li s + 52 -0.280966 4 H s 32 0.276149 2 H s + 51 -0.221585 4 H s 31 0.217786 2 H s + 127 -0.157013 7 Li s 69 0.154305 5 Li s + 50 -0.134617 4 H s 30 0.132310 2 H s + 123 0.101795 7 Li s 65 -0.100050 5 Li s - Vector 8 Occ=2.000000D+00 E=-2.889734D-01 - MO Center= 4.7D-01, 5.0D-01, 6.7D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-2.875264D-01 + MO Center= -4.2D-01, 4.9D-01, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.344135 8 H s 148 0.274512 8 H s - 10 0.195529 1 Li s 147 0.166681 8 H s - 32 -0.162643 2 H s + 42 0.345224 3 H s 41 0.272263 3 H s + 98 0.192902 6 Li s 52 -0.174036 4 H s + 40 0.165405 3 H s 51 -0.137254 4 H s + 94 -0.125077 6 Li s 149 -0.106275 8 H s + 127 -0.097257 7 Li s 148 -0.083814 8 H s - Vector 9 Occ=0.000000D+00 E=-3.705085D-02 - MO Center= -1.4D-06, -2.0D-06, -1.3D-06, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.971057D-02 + MO Center= -9.1D-07, 7.6D-07, 6.8D-07, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.344114 1 Li s 69 0.344132 5 Li s - 98 0.344114 6 Li s 127 0.344154 7 Li s - 33 -0.198147 2 H s 43 -0.198147 3 H s - 53 -0.198146 4 H s 150 -0.198147 8 H s + 10 0.464591 1 Li s 69 0.464617 5 Li s + 98 0.464616 6 Li s 127 0.464571 7 Li s + 33 -0.344897 2 H s 43 -0.344897 3 H s + 53 -0.344899 4 H s 150 -0.344898 8 H s + 14 0.088631 1 Li s 73 0.088629 5 Li s - Vector 10 Occ=0.000000D+00 E=-2.554618D-02 - MO Center= -1.3D+00, -9.1D-01, -7.4D-01, r^2= 1.8D+01 + Vector 10 Occ=0.000000D+00 E=-2.852404D-02 + MO Center= -1.7D+00, -2.5D-02, -2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.346065 8 H s 13 -0.296306 1 Li pz - 12 -0.282028 1 Li py 11 -0.263198 1 Li px - 130 -0.192474 7 Li pz 53 -0.185102 4 H s - 129 -0.178195 7 Li py + 150 -0.341745 8 H s 53 0.336758 4 H s + 13 0.334373 1 Li pz 12 0.330481 1 Li py + 130 0.330951 7 Li pz 129 0.327062 7 Li py + 10 0.288221 1 Li s 127 -0.283899 7 Li s + 11 0.235197 1 Li px 128 -0.228871 7 Li px - Vector 11 Occ=0.000000D+00 E=-2.554618D-02 - MO Center= 2.2D-02, -3.2D-02, 1.5D+00, r^2= 1.9D+01 + Vector 11 Occ=0.000000D+00 E=-2.852403D-02 + MO Center= 1.9D-01, 7.6D-01, -7.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.288279 3 H s 53 -0.283429 4 H s - 99 0.269567 6 Li px 128 0.266440 7 Li px - 100 -0.244291 6 Li py 129 -0.241159 7 Li py - 101 0.187173 6 Li pz 130 -0.181633 7 Li pz + 70 0.364706 5 Li px 33 0.341386 2 H s + 69 -0.287926 5 Li s 11 0.284756 1 Li px + 128 0.286158 7 Li px 71 0.266903 5 Li py + 72 -0.267501 5 Li pz 53 -0.226537 4 H s + 150 -0.224498 8 H s 99 0.206218 6 Li px - Vector 12 Occ=0.000000D+00 E=-2.554618D-02 - MO Center= 1.3D+00, 9.5D-01, -7.9D-01, r^2= 1.8D+01 + Vector 12 Occ=0.000000D+00 E=-2.852402D-02 + MO Center= 1.5D+00, -7.4D-01, 7.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.348482 2 H s 72 -0.295866 5 Li pz - 71 0.284242 5 Li py 70 0.267288 5 Li px - 101 -0.185447 6 Li pz 43 -0.177317 3 H s - 100 0.173821 6 Li py + 43 0.400756 3 H s 100 -0.369042 6 Li py + 101 0.364682 6 Li pz 98 -0.337941 6 Li s + 99 0.321743 6 Li px 71 -0.257028 5 Li py + 72 0.252675 5 Li pz 33 -0.236991 2 H s + 69 0.199856 5 Li s 129 -0.156061 7 Li py - Vector 13 Occ=0.000000D+00 E=-1.755587D-03 - MO Center= 1.1D-05, 6.0D-06, -1.4D-05, r^2= 3.3D+01 + Vector 13 Occ=0.000000D+00 E=-4.059351D-03 + MO Center= 6.7D-06, 1.5D-06, 1.5D-05, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.511574 1 Li pz 76 0.511592 5 Li pz - 105 -0.511582 6 Li pz 134 -0.511578 7 Li pz - 13 0.340574 1 Li pz 72 0.340643 5 Li pz - 101 -0.340665 6 Li pz 130 -0.340625 7 Li pz - 16 -0.322965 1 Li py 75 0.322987 5 Li py + 16 0.477939 1 Li py 75 -0.477946 5 Li py + 104 0.477983 6 Li py 133 -0.477976 7 Li py + 12 0.373727 1 Li py 71 -0.373730 5 Li py + 100 0.373738 6 Li py 129 -0.373715 7 Li py + 17 -0.280160 1 Li pz 76 -0.280163 5 Li pz - Vector 14 Occ=0.000000D+00 E=-1.755587D-03 - MO Center= -1.6D-06, -7.9D-08, -1.4D-05, r^2= 3.3D+01 + Vector 14 Occ=0.000000D+00 E=-4.059350D-03 + MO Center= -1.4D-05, 3.5D-06, 5.8D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.481843 1 Li px 74 -0.481855 5 Li px - 103 -0.481802 6 Li px 132 0.481818 7 Li px - 16 -0.404272 1 Li py 75 0.404279 5 Li py - 104 -0.404242 6 Li py 133 0.404230 7 Li py - 11 0.320817 1 Li px 70 -0.320821 5 Li px + 15 0.437697 1 Li px 74 -0.437699 5 Li px + 103 -0.437702 6 Li px 132 0.437709 7 Li px + 17 -0.390152 1 Li pz 76 -0.390147 5 Li pz + 105 0.390140 6 Li pz 134 0.390164 7 Li pz + 11 0.342205 1 Li px 70 -0.342276 5 Li px - Vector 15 Occ=0.000000D+00 E= 1.667124D-03 - MO Center= 2.8D-01, 2.3D+00, 2.9D-01, r^2= 4.1D+01 + Vector 15 Occ=0.000000D+00 E=-2.862682D-04 + MO Center= 2.1D+00, -4.4D-01, -4.1D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.668573 1 Li s 104 0.628031 6 Li py - 16 -0.595343 1 Li py 98 -0.588901 6 Li s - 76 0.474822 5 Li pz 132 0.473038 7 Li px - 74 0.395790 5 Li px 134 0.397597 7 Li pz - 100 0.244620 6 Li py 12 -0.233960 1 Li py + 127 0.858005 7 Li s 10 -0.702167 1 Li s + 15 0.589970 1 Li px 132 -0.543212 7 Li px + 75 -0.462116 5 Li py 105 -0.452059 6 Li pz + 104 -0.349211 6 Li py 76 -0.339102 5 Li pz + 11 0.296647 1 Li px 71 -0.266027 5 Li py - Vector 16 Occ=0.000000D+00 E= 1.667133D-03 - MO Center= -5.9D-01, -2.5D-03, 1.9D-02, r^2= 4.6D+01 + Vector 16 Occ=0.000000D+00 E=-2.862530D-04 + MO Center= -2.3D-01, -6.1D-01, 1.4D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.502822 5 Li s 98 -0.498713 6 Li s - 74 0.486314 5 Li px 103 -0.487869 6 Li px - 17 0.456331 1 Li pz 134 0.452633 7 Li pz - 76 -0.408502 5 Li pz 105 -0.404808 6 Li pz - 10 -0.386361 1 Li s 127 0.382263 7 Li s + 69 0.794097 5 Li s 10 -0.626159 1 Li s + 17 0.541259 1 Li pz 133 -0.493955 7 Li py + 76 -0.490697 5 Li pz 127 -0.404034 7 Li s + 75 0.376528 5 Li py 104 -0.371891 6 Li py + 103 -0.357794 6 Li px 13 0.273463 1 Li pz - Vector 17 Occ=0.000000D+00 E= 1.667142D-03 - MO Center= 3.0D-01, -2.3D+00, -3.1D-01, r^2= 4.1D+01 + Vector 17 Occ=0.000000D+00 E=-2.862301D-04 + MO Center= -1.9D+00, 1.0D+00, -1.0D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.670582 7 Li s 75 -0.628846 5 Li py - 133 0.593892 7 Li py 69 -0.586017 5 Li s - 15 0.475747 1 Li px 105 -0.476935 6 Li pz - 17 -0.394387 1 Li pz 103 0.393143 6 Li px - 71 -0.244777 5 Li py 129 0.233555 7 Li py + 98 0.934162 6 Li s 74 -0.594555 5 Li px + 69 -0.538650 5 Li s 16 0.525577 1 Li py + 134 -0.518354 7 Li pz 103 0.475568 6 Li px + 70 -0.311599 5 Li px 104 -0.309147 6 Li py + 12 0.295110 1 Li py 130 -0.293347 7 Li pz - Vector 18 Occ=0.000000D+00 E= 6.949869D-03 - MO Center= 5.4D-06, 2.8D-06, -1.4D-05, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.634206D-03 + MO Center= -3.2D-05, 8.1D-06, 1.8D-06, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.656319 1 Li px 16 0.656338 1 Li py - 17 0.656245 1 Li pz 74 -0.656284 5 Li px - 75 -0.656267 5 Li py 76 0.656356 5 Li pz - 103 -0.656319 6 Li px 104 0.656264 6 Li py - 105 -0.656319 6 Li pz 132 0.656284 7 Li px + 15 0.612763 1 Li px 16 0.612808 1 Li py + 17 0.612813 1 Li pz 74 -0.612797 5 Li px + 75 -0.612806 5 Li py 76 0.612777 5 Li pz + 103 -0.612790 6 Li px 104 0.612780 6 Li py + 105 -0.612808 6 Li pz 132 0.612825 7 Li px - Vector 19 Occ=0.000000D+00 E= 1.568307D-02 - MO Center= -1.3D-01, -1.3D-01, -3.7D+00, r^2= 5.9D+01 + Vector 19 Occ=0.000000D+00 E= 1.532669D-02 + MO Center= -3.2D+00, 1.7D+00, 1.7D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.842187 1 Li s 69 -2.742657 5 Li s - 17 -1.077412 1 Li pz 76 1.061644 5 Li pz - 11 0.906340 1 Li px 12 0.904403 1 Li py - 70 0.885270 5 Li px 71 0.883332 5 Li py - 15 -0.773399 1 Li px 16 -0.775379 1 Li py + 127 3.421502 7 Li s 10 -2.002974 1 Li s + 132 -1.084694 7 Li px 130 -1.004868 7 Li pz + 129 -0.991896 7 Li py 133 0.958352 7 Li py + 134 0.946499 7 Li pz 15 0.865137 1 Li px + 128 0.853059 7 Li px 69 -0.766945 5 Li s - Vector 20 Occ=0.000000D+00 E= 1.568310D-02 - MO Center= 1.3D+00, -1.1D+00, 2.0D-01, r^2= 7.0D+01 + Vector 20 Occ=0.000000D+00 E= 1.532676D-02 + MO Center= -3.8D-01, -1.1D+00, -2.3D+00, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.570291 6 Li s 69 -1.990766 5 Li s - 10 -1.849659 1 Li s 127 1.269969 7 Li s - 101 -0.962330 6 Li pz 103 0.919279 6 Li px - 104 -0.903491 6 Li py 72 -0.839933 5 Li pz - 74 -0.827884 5 Li px 13 -0.810066 1 Li pz + 10 2.903329 1 Li s 69 -2.262532 5 Li s + 98 -1.540083 6 Li s 11 1.015824 1 Li px + 17 -0.978365 1 Li pz 16 -0.904391 1 Li py + 127 0.899338 7 Li s 70 0.885893 5 Li px + 76 0.879188 5 Li pz 12 0.741796 1 Li py - Vector 21 Occ=0.000000D+00 E= 1.568314D-02 - MO Center= -1.2D+00, 1.2D+00, 3.5D+00, r^2= 5.7D+01 + Vector 21 Occ=0.000000D+00 E= 1.532681D-02 + MO Center= 3.6D+00, -6.6D-01, 6.3D-01, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.175865 7 Li s 98 -2.256580 6 Li s - 134 1.113435 7 Li pz 105 -0.968388 6 Li pz - 128 0.968434 7 Li px 129 -0.966719 7 Li py - 132 -0.909663 7 Li px 133 0.911635 7 Li py - 99 0.774188 6 Li px 100 -0.772504 6 Li py + 98 3.122462 6 Li s 69 -2.615213 5 Li s + 103 1.070894 6 Li px 74 -0.992337 5 Li px + 101 -0.963419 6 Li pz 100 0.947339 6 Li py + 72 -0.860558 5 Li pz 71 0.844466 5 Li py + 104 -0.836306 6 Li py 105 0.821444 6 Li pz - Vector 22 Occ=0.000000D+00 E= 2.183757D-02 - MO Center= 8.2D-02, -7.9D-02, -4.2D-01, r^2= 7.9D+01 + Vector 22 Occ=0.000000D+00 E= 2.089370D-02 + MO Center= -4.3D-01, 3.7D-03, -3.5D-03, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.661427 1 Li pz 76 -8.661605 5 Li pz - 74 -5.252179 5 Li px 103 5.252240 6 Li px - 16 -5.078915 1 Li py 104 5.078753 6 Li py - 15 -3.582633 1 Li px 132 3.582478 7 Li px - 75 -3.409263 5 Li py 133 3.409325 7 Li py + 15 8.295807 1 Li px 132 -8.296043 7 Li px + 17 -4.199052 1 Li pz 76 4.198836 5 Li pz + 75 4.166004 5 Li py 133 -4.165839 7 Li py + 105 4.130068 6 Li pz 134 -4.129936 7 Li pz + 16 -4.096932 1 Li py 104 4.096761 6 Li py - Vector 23 Occ=0.000000D+00 E= 2.183758D-02 - MO Center= 4.1D-02, 2.0D-01, 1.0D-02, r^2= 7.9D+01 + Vector 23 Occ=0.000000D+00 E= 2.089371D-02 + MO Center= 8.0D-02, 2.3D-01, 2.4D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 7.489665 5 Li py 133 -7.489683 7 Li py - 74 -6.298892 5 Li px 103 6.298881 6 Li px - 15 5.680646 1 Li px 132 -5.680605 7 Li px - 16 -4.489831 1 Li py 104 4.489849 6 Li py - 105 -1.809108 6 Li pz 134 1.809086 7 Li pz + 75 7.066343 5 Li py 105 -7.096302 6 Li pz + 133 -7.066564 7 Li py 134 7.096148 7 Li pz + 74 -3.576661 5 Li px 103 3.576485 6 Li px + 16 3.519675 1 Li py 104 -3.519549 6 Li py + 17 -3.489743 1 Li pz 76 3.489925 5 Li pz - Vector 24 Occ=0.000000D+00 E= 2.183759D-02 - MO Center= -1.2D-01, -1.2D-01, 4.1D-01, r^2= 7.9D+01 + Vector 24 Occ=0.000000D+00 E= 2.089373D-02 + MO Center= 3.5D-01, -2.4D-01, -2.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.552302 6 Li pz 134 -8.552275 7 Li pz - 15 5.598305 1 Li px 132 -5.598247 7 Li px - 16 -5.521980 1 Li py 104 5.521935 6 Li py - 74 3.030472 5 Li px 103 -3.030424 6 Li px - 75 -2.954089 5 Li py 133 2.954032 7 Li py + 74 7.485290 5 Li px 103 -7.485581 6 Li px + 16 6.297212 1 Li py 104 -6.296944 6 Li py + 17 -6.246060 1 Li pz 76 6.246314 5 Li pz + 75 -1.239464 5 Li py 133 1.239156 7 Li py + 105 1.188239 6 Li pz 134 -1.188571 7 Li pz - Vector 25 Occ=0.000000D+00 E= 2.516787D-02 - MO Center= 5.0D-06, 8.6D-07, -1.1D-05, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.482005D-02 + MO Center= -1.5D-06, 5.8D-06, -1.2D-05, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.142897 1 Li pz 76 1.142877 5 Li pz - 105 -1.142888 6 Li pz 134 -1.142874 7 Li pz - 16 -0.718852 1 Li py 75 0.718844 5 Li py - 104 -0.718844 6 Li py 133 0.718860 7 Li py - 13 -0.515709 1 Li pz 72 -0.515635 5 Li pz + 16 1.158928 1 Li py 75 -1.158926 5 Li py + 104 1.158882 6 Li py 133 -1.158888 7 Li py + 17 -0.662863 1 Li pz 76 -0.662860 5 Li pz + 105 0.662861 6 Li pz 134 0.662869 7 Li pz + 12 -0.520964 1 Li py 71 0.520970 5 Li py - Vector 26 Occ=0.000000D+00 E= 2.516787D-02 - MO Center= -6.8D-06, -1.5D-05, 1.3D-05, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.482005D-02 + MO Center= -5.8D-06, -4.0D-07, 5.6D-06, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.074867 1 Li px 74 -1.074844 5 Li px - 103 -1.074900 6 Li px 132 1.074880 7 Li px - 16 -0.904647 1 Li py 75 0.904639 5 Li py - 104 -0.904678 6 Li py 133 0.904678 7 Li py - 11 -0.484947 1 Li px 70 0.484948 5 Li px + 15 1.051805 1 Li px 74 -1.051803 5 Li px + 103 -1.051793 6 Li px 132 1.051795 7 Li px + 17 -0.955478 1 Li pz 76 -0.955489 5 Li pz + 105 0.955499 6 Li pz 134 0.955475 7 Li pz + 11 -0.472847 1 Li px 70 0.472792 5 Li px - Vector 27 Occ=0.000000D+00 E= 2.780912D-02 - MO Center= 7.5D-06, 3.0D-06, -1.2D-05, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E= 2.585958D-02 + MO Center= -4.5D-07, 5.6D-06, 1.4D-05, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.405380 1 Li px 16 1.405457 1 Li py - 17 1.405685 1 Li pz 74 -1.405611 5 Li px - 75 -1.405599 5 Li py 76 1.405322 5 Li pz - 103 -1.405398 6 Li px 104 1.405533 6 Li py - 105 -1.405572 6 Li pz 132 1.405627 7 Li px + 15 1.387714 1 Li px 16 1.386154 1 Li py + 17 1.388022 1 Li pz 74 -1.387915 5 Li px + 75 -1.387393 5 Li py 76 1.386574 5 Li pz + 103 -1.386691 6 Li px 104 1.388450 6 Li py + 105 -1.386758 6 Li pz 132 1.386879 7 Li px - Vector 28 Occ=0.000000D+00 E= 3.661027D-02 - MO Center= -1.1D+00, 1.4D+00, -1.9D+00, r^2= 5.0D+01 + Vector 28 Occ=0.000000D+00 E= 3.477056D-02 + MO Center= 5.2D-01, 5.4D-01, 2.3D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.363676 6 Li s 127 -3.739691 7 Li s - 43 -2.702126 3 H s 10 -2.467742 1 Li s - 70 -1.599196 5 Li px 11 -1.417491 1 Li px - 53 1.372173 4 H s 128 -1.353637 7 Li px - 12 1.339279 1 Li py 99 -1.171990 6 Li px + 10 5.588295 1 Li s 69 -4.435109 5 Li s + 150 -2.750872 8 H s 33 2.183111 2 H s + 128 1.543704 7 Li px 100 1.508320 6 Li py + 99 1.436618 6 Li px 129 1.401344 7 Li py + 76 -1.135001 5 Li pz 70 1.086760 5 Li px - Vector 29 Occ=0.000000D+00 E= 3.661036D-02 - MO Center= 2.3D+00, 4.1D-02, 3.1D-02, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E= 3.477063D-02 + MO Center= -1.2D+00, 1.6D-01, -4.2D-02, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.137869 1 Li s 127 -6.044099 7 Li s - 150 -2.252509 8 H s 53 2.218060 4 H s - 72 1.681369 5 Li pz 101 1.676552 6 Li pz - 13 1.413126 1 Li pz 130 1.418037 7 Li pz - 71 1.343442 5 Li py 100 1.348061 6 Li py + 98 -4.523001 6 Li s 69 4.279391 5 Li s + 10 2.648317 1 Li s 127 -2.404437 7 Li s + 43 2.226780 3 H s 33 -2.106920 2 H s + 130 1.812478 7 Li pz 13 1.789863 1 Li pz + 72 1.638398 5 Li pz 101 1.615679 6 Li pz - Vector 30 Occ=0.000000D+00 E= 3.661046D-02 - MO Center= -1.2D+00, -1.4D+00, 1.9D+00, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E= 3.477071D-02 + MO Center= 6.8D-01, -7.0D-01, -2.3D+00, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.398027 5 Li s 10 -3.598532 1 Li s - 33 -2.715430 2 H s 127 -2.490655 7 Li s - 99 -1.577703 6 Li px 128 -1.387039 7 Li px - 129 -1.343590 7 Li py 11 -1.331552 1 Li px - 150 1.320838 8 H s 98 -1.309170 6 Li s + 127 5.713662 7 Li s 98 -4.215402 6 Li s + 53 -2.813338 4 H s 43 2.075702 3 H s + 11 1.545573 1 Li px 71 -1.511302 5 Li py + 70 1.406554 5 Li px 12 -1.372203 1 Li py + 105 1.139334 6 Li pz 99 1.092675 6 Li px - Vector 31 Occ=0.000000D+00 E= 5.512400D-02 - MO Center= -1.8D-01, -1.6D-01, 4.0D-01, r^2= 4.6D+01 + Vector 31 Occ=0.000000D+00 E= 5.225442D-02 + MO Center= -4.1D-01, 1.5D-01, -1.5D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.428765 6 Li pz 134 -6.428704 7 Li pz - 15 4.783969 1 Li px 132 -4.783783 7 Li px - 16 -4.454744 1 Li py 104 4.454549 6 Li py - 101 -3.579709 6 Li pz 130 3.578948 7 Li pz - 11 -2.663011 1 Li px 128 2.660243 7 Li px + 15 6.861942 1 Li px 132 -6.862075 7 Li px + 17 -4.666317 1 Li pz 76 4.666271 5 Li pz + 75 4.616934 5 Li py 133 -4.617037 7 Li py + 11 -3.591830 1 Li px 128 3.594499 7 Li px + 13 2.445649 1 Li pz 72 -2.444227 5 Li pz - Vector 32 Occ=0.000000D+00 E= 5.512401D-02 - MO Center= -1.7D-02, 3.4D-01, -8.1D-03, r^2= 4.6D+01 + Vector 32 Occ=0.000000D+00 E= 5.225443D-02 + MO Center= -2.6D-02, -1.4D-01, 1.5D-01, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 6.367123 5 Li py 133 -6.366929 7 Li py - 15 4.383470 1 Li px 132 -4.383519 7 Li px - 74 -4.179702 5 Li px 103 4.179737 6 Li px - 71 -3.544172 5 Li py 129 3.541825 7 Li py - 11 -2.440196 1 Li px 128 2.440475 7 Li px + 105 -5.749774 6 Li pz 134 5.750098 7 Li pz + 16 5.665296 1 Li py 104 -5.665764 6 Li py + 75 4.038714 5 Li py 133 -4.038707 7 Li py + 17 -3.954278 1 Li pz 76 3.954132 5 Li pz + 101 3.008997 6 Li pz 130 -3.011306 7 Li pz - Vector 33 Occ=0.000000D+00 E= 5.512402D-02 - MO Center= 2.0D-01, -1.8D-01, -3.9D-01, r^2= 4.6D+01 + Vector 33 Occ=0.000000D+00 E= 5.225444D-02 + MO Center= 4.4D-01, -6.2D-03, -6.1D-03, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.362961 1 Li pz 76 -6.363050 5 Li pz - 74 -4.900842 5 Li px 103 4.900539 6 Li px - 16 -4.551627 1 Li py 104 4.551543 6 Li py - 13 -3.538153 1 Li pz 72 3.540400 5 Li pz - 70 2.728886 5 Li px 99 -2.725544 6 Li px + 74 7.072035 5 Li px 103 -7.071893 6 Li px + 70 -3.704603 5 Li px 99 3.703924 6 Li px + 16 3.619531 1 Li py 104 -3.619695 6 Li py + 17 -3.551649 1 Li pz 76 3.551381 5 Li pz + 75 -3.520282 5 Li py 133 3.520393 7 Li py - Vector 34 Occ=0.000000D+00 E= 5.682153D-02 - MO Center= -5.5D-04, -6.7D-04, 1.9D-03, r^2= 4.1D+01 + Vector 34 Occ=0.000000D+00 E= 5.418486D-02 + MO Center= 1.0D-03, -4.1D-04, -1.8D-03, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.156521 2 H s 43 6.153186 3 H s - 53 6.153301 4 H s 150 6.154925 8 H s - 10 -4.528356 1 Li s 98 -4.540333 6 Li s - 69 -4.517416 5 Li s 127 -4.539407 7 Li s - 11 -2.370457 1 Li px 12 -2.370426 1 Li py + 33 5.973384 2 H s 43 5.975159 3 H s + 53 5.977047 4 H s 150 5.974175 8 H s + 10 -4.463597 1 Li s 69 -4.469250 5 Li s + 98 -4.456983 6 Li s 127 -4.443715 7 Li s + 11 -2.284459 1 Li px 12 -2.286311 1 Li py - Vector 35 Occ=0.000000D+00 E= 5.853658D-02 - MO Center= -4.5D-01, 4.1D-01, 1.3D+00, r^2= 3.1D+01 + Vector 35 Occ=0.000000D+00 E= 5.608323D-02 + MO Center= 6.1D-01, 5.0D-01, -1.1D+00, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 31.978891 7 Li s 98 -22.800251 6 Li s - 129 -6.517742 7 Li py 128 6.424624 7 Li px - 10 -5.824326 1 Li s 130 -5.786345 7 Li pz - 53 4.955069 4 H s 100 -4.955234 6 Li py - 99 4.862585 6 Li px 43 -3.532216 3 H s + 69 33.017142 5 Li s 10 -19.937532 1 Li s + 98 -9.081548 6 Li s 71 -6.714543 5 Li py + 70 -6.513410 5 Li px 72 6.085018 5 Li pz + 33 5.044559 2 H s 12 -4.507954 1 Li py + 11 -4.307592 1 Li px 127 -4.000844 7 Li s - Vector 36 Occ=0.000000D+00 E= 5.853794D-02 - MO Center= -1.7D-01, -9.9D-01, -7.7D-02, r^2= 3.2D+01 + Vector 36 Occ=0.000000D+00 E= 5.608468D-02 + MO Center= 1.3D-01, -1.1D+00, 8.6D-02, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 27.540162 1 Li s 98 -24.754294 6 Li s - 127 -11.697372 7 Li s 69 8.916318 5 Li s - 13 6.056721 1 Li pz 101 5.579821 6 Li pz - 11 5.281657 1 Li px 12 4.792492 1 Li py - 99 4.808244 6 Li px 150 4.265228 8 H s + 98 -28.681784 6 Li s 10 26.190983 1 Li s + 69 7.338906 5 Li s 101 6.161723 6 Li pz + 13 5.739434 1 Li pz 99 5.679901 6 Li px + 11 5.260626 1 Li px 100 -4.937079 6 Li py + 127 -4.851142 7 Li s 43 -4.380286 3 H s - Vector 37 Occ=0.000000D+00 E= 5.853964D-02 - MO Center= 6.3D-01, 5.8D-01, -1.2D+00, r^2= 3.1D+01 + Vector 37 Occ=0.000000D+00 E= 5.608686D-02 + MO Center= -7.4D-01, 6.4D-01, 1.0D+00, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 33.164590 5 Li s 10 -19.956582 1 Li s - 98 -7.617271 6 Li s 71 -6.679531 5 Li py - 70 -6.603540 5 Li px 72 6.142323 5 Li pz - 127 -5.585891 7 Li s 33 5.137085 2 H s - 12 -4.430239 1 Li py 11 -4.354142 1 Li px + 127 33.910496 7 Li s 98 -16.863554 6 Li s + 10 -10.295514 1 Li s 129 -6.792263 7 Li py + 69 -6.746256 5 Li s 128 6.652097 7 Li px + 130 -6.394131 7 Li pz 53 5.178555 4 H s + 100 -3.914198 6 Li py 99 3.775509 6 Li px - Vector 38 Occ=0.000000D+00 E= 8.421500D-02 - MO Center= -3.7D-01, 3.5D-01, 1.1D+00, r^2= 2.7D+01 + Vector 38 Occ=0.000000D+00 E= 8.177330D-02 + MO Center= 9.6D-01, 5.4D-01, -8.0D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 12.477621 7 Li s 98 -9.107889 6 Li s - 53 4.176976 4 H s 43 -3.049219 3 H s - 123 2.344906 7 Li s 10 -2.040381 1 Li s - 125 -2.033273 7 Li py 124 2.022336 7 Li px - 126 -1.913485 7 Li pz 94 -1.711710 6 Li s + 69 13.412774 5 Li s 98 -6.675434 6 Li s + 10 -5.332944 1 Li s 33 4.284030 2 H s + 65 2.436431 5 Li s 67 -2.154645 5 Li py + 43 -2.132550 3 H s 68 2.090512 5 Li pz + 66 -2.068574 5 Li px 150 -1.703702 8 H s - Vector 39 Occ=0.000000D+00 E= 8.421572D-02 - MO Center= -9.6D-02, -7.9D-01, -3.5D-02, r^2= 2.8D+01 + Vector 39 Occ=0.000000D+00 E= 8.177373D-02 + MO Center= -5.0D-02, -1.2D+00, -5.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.374364 1 Li s 98 -9.711760 6 Li s - 127 -4.936856 7 Li s 69 4.273259 5 Li s - 150 3.473792 8 H s 43 -3.251066 3 H s - 6 1.949451 1 Li s 94 -1.824859 6 Li s - 9 1.773174 1 Li pz 97 1.674187 6 Li pz + 10 11.507176 1 Li s 98 -11.025085 6 Li s + 150 3.675902 8 H s 43 -3.521861 3 H s + 6 2.090118 1 Li s 94 -2.002554 6 Li s + 7 1.874454 1 Li px 9 1.853812 1 Li pz + 95 1.804014 6 Li px 97 1.783466 6 Li pz - Vector 40 Occ=0.000000D+00 E= 8.421653D-02 - MO Center= 4.7D-01, 4.4D-01, -1.1D+00, r^2= 2.7D+01 + Vector 40 Occ=0.000000D+00 E= 8.177472D-02 + MO Center= -9.0D-01, 7.1D-01, 8.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.782497 5 Li s 10 -8.463899 1 Li s - 33 4.280595 2 H s 150 -2.833888 8 H s - 98 -2.483677 6 Li s 65 2.401554 5 Li s - 66 -2.065238 5 Li px 67 -2.075201 5 Li py - 68 1.973297 5 Li pz 127 -1.835530 7 Li s + 127 13.748895 7 Li s 10 -5.505181 1 Li s + 98 -5.004434 6 Li s 53 4.393177 4 H s + 69 -3.240649 5 Li s 123 2.496861 7 Li s + 125 -2.178818 7 Li py 124 2.141886 7 Li px + 126 -2.150061 7 Li pz 150 -1.758295 8 H s - Vector 41 Occ=0.000000D+00 E= 9.101403D-02 - MO Center= 3.3D-06, 3.1D-06, -1.3D-05, r^2= 2.4D+01 + Vector 41 Occ=0.000000D+00 E= 8.898331D-02 + MO Center= -2.5D-06, 1.0D-05, 1.1D-05, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.953932 1 Li pz 72 0.953940 5 Li pz - 101 -0.953933 6 Li pz 130 -0.953931 7 Li pz - 12 -0.631113 1 Li py 71 0.631110 5 Li py - 100 -0.631095 6 Li py 129 0.631104 7 Li py - 17 -0.607312 1 Li pz 76 -0.607308 5 Li pz + 12 0.952840 1 Li py 71 -0.952841 5 Li py + 100 0.952863 6 Li py 129 -0.952862 7 Li py + 16 -0.615062 1 Li py 75 0.615064 5 Li py + 104 -0.615063 6 Li py 133 0.615062 7 Li py + 8 -0.594530 1 Li py 67 0.594536 5 Li py - Vector 42 Occ=0.000000D+00 E= 9.101403D-02 - MO Center= 8.5D-07, -3.8D-06, 2.5D-07, r^2= 2.4D+01 + Vector 42 Occ=0.000000D+00 E= 8.898331D-02 + MO Center= -3.4D-06, 7.4D-08, 6.7D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.915124 1 Li px 70 -0.915122 5 Li px - 99 -0.915124 6 Li px 128 0.915122 7 Li px - 12 -0.737137 1 Li py 71 0.737140 5 Li py - 100 -0.737141 6 Li py 129 0.737139 7 Li py - 15 -0.582601 1 Li px 74 0.582601 5 Li px + 11 0.852748 1 Li px 70 -0.852758 5 Li px + 99 -0.852760 6 Li px 128 0.852756 7 Li px + 13 -0.797637 1 Li pz 72 -0.797629 5 Li pz + 101 0.797631 6 Li pz 130 0.797633 7 Li pz + 15 -0.550452 1 Li px 74 0.550452 5 Li px - Vector 43 Occ=0.000000D+00 E= 1.069388D-01 - MO Center= -2.2D-05, 2.4D-05, 9.8D-05, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.049679D-01 + MO Center= 7.3D-05, -3.9D-05, -1.0D-04, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.449165 1 Li s 69 4.449127 5 Li s - 98 4.450407 6 Li s 127 4.451104 7 Li s - 33 -2.749876 2 H s 43 -2.750276 3 H s - 53 -2.750567 4 H s 150 -2.749857 8 H s - 15 -1.088519 1 Li px 16 -1.088502 1 Li py + 10 5.614869 1 Li s 69 5.615581 5 Li s + 98 5.614544 6 Li s 127 5.612525 7 Li s + 33 -4.400460 2 H s 43 -4.400078 3 H s + 53 -4.399253 4 H s 150 -4.400137 8 H s + 15 -1.110898 1 Li px 16 -1.110919 1 Li py - Vector 44 Occ=0.000000D+00 E= 1.174334D-01 - MO Center= -2.7D-01, 3.3D-01, -6.3D-01, r^2= 2.6D+01 + Vector 44 Occ=0.000000D+00 E= 1.148005D-01 + MO Center= -2.7D-01, -2.4D-01, 6.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 34.070590 6 Li s 127 -21.037766 7 Li s - 10 -9.045580 1 Li s 43 -7.750025 3 H s - 99 -5.787363 6 Li px 100 5.261922 6 Li py - 53 4.784341 4 H s 128 -4.767934 7 Li px - 129 4.242609 7 Li py 101 -4.017047 6 Li pz + 69 31.955628 5 Li s 10 -21.890292 1 Li s + 33 -7.720996 2 H s 98 -6.731767 6 Li s + 71 -5.487837 5 Li py 150 5.286967 8 H s + 70 -5.128668 5 Li px 12 -4.710988 1 Li py + 11 -4.351685 1 Li px 65 3.921832 5 Li s - Vector 45 Occ=0.000000D+00 E= 1.174355D-01 - MO Center= 6.4D-01, 8.4D-02, 5.2D-02, r^2= 2.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.148021D-01 + MO Center= -1.1D-01, 5.8D-01, -5.7D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 29.752531 1 Li s 127 -26.890926 7 Li s - 98 -8.094952 6 Li s 150 -6.764552 8 H s - 53 6.118226 4 H s 13 5.957584 1 Li pz - 130 5.734619 7 Li pz 69 5.226592 5 Li s - 12 4.574740 1 Li py 129 4.351744 7 Li py + 98 28.170052 6 Li s 10 -24.716223 1 Li s + 69 -10.285051 5 Li s 43 -6.803767 3 H s + 127 6.827492 7 Li s 150 5.971696 8 H s + 101 -5.868553 6 Li pz 13 -5.602664 1 Li pz + 72 -4.489234 5 Li pz 130 -4.222142 7 Li pz - Vector 46 Occ=0.000000D+00 E= 1.174387D-01 - MO Center= -3.6D-01, -4.1D-01, 5.8D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.148045D-01 + MO Center= 3.8D-01, -3.5D-01, -6.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 35.108926 5 Li s 10 -17.574426 1 Li s - 127 -10.499773 7 Li s 33 -7.981502 2 H s - 98 -7.043630 6 Li s 70 -5.658795 5 Li px - 71 -5.300038 5 Li py 72 4.565616 5 Li pz - 11 -4.288654 1 Li px 65 3.982031 5 Li s + 127 33.315339 7 Li s 98 -18.132171 6 Li s + 10 -8.808024 1 Li s 53 -8.044756 4 H s + 69 -6.381853 5 Li s 129 -5.414011 7 Li py + 128 5.157849 7 Li px 43 4.381994 3 H s + 100 -4.243506 6 Li py 130 -4.173290 7 Li pz - Vector 47 Occ=0.000000D+00 E= 1.237527D-01 - MO Center= -7.1D-05, -8.7D-05, 2.2D-04, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.219868D-01 + MO Center= 1.4D-04, -4.8D-05, -2.1D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.635080 2 H s 43 16.632466 3 H s - 53 16.632457 4 H s 150 16.633787 8 H s - 10 -11.844159 1 Li s 69 -11.850813 5 Li s - 98 -11.836957 6 Li s 127 -11.836237 7 Li s - 11 -3.518789 1 Li px 12 -3.518887 1 Li py + 33 16.437310 2 H s 43 16.438439 3 H s + 53 16.439827 4 H s 150 16.437976 8 H s + 10 -11.450040 1 Li s 69 -11.446230 5 Li s + 98 -11.452048 6 Li s 127 -11.460011 7 Li s + 11 -3.464415 1 Li px 12 -3.463682 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.570917D-01 - MO Center= -2.3D-01, 3.6D-01, -2.0D-01, r^2= 1.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.561952D-01 + MO Center= -3.9D-01, 1.8D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 3.237921 5 Li py 129 -3.238041 7 Li py - 75 -2.816810 5 Li py 133 2.816819 7 Li py - 11 2.690123 1 Li px 67 -2.678589 5 Li py - 125 2.678764 7 Li py 128 -2.690328 7 Li px - 13 -2.459917 1 Li pz 72 2.459711 5 Li pz + 11 3.263753 1 Li px 128 -3.263452 7 Li px + 15 -2.853408 1 Li px 132 2.853373 7 Li px + 7 -2.714591 1 Li px 124 2.714368 7 Li px + 13 -2.391480 1 Li pz 72 2.391693 5 Li pz + 71 2.343150 5 Li py 129 -2.343189 7 Li py - Vector 49 Occ=0.000000D+00 E= 1.570917D-01 - MO Center= 2.0D-02, 1.2D-02, 3.8D-01, r^2= 1.9D+01 + Vector 49 Occ=0.000000D+00 E= 1.561952D-01 + MO Center= -3.7D-02, -2.2D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 3.409319 6 Li pz 130 -3.409569 7 Li pz - 105 -2.965952 6 Li pz 134 2.965978 7 Li pz - 97 -2.820393 6 Li pz 126 2.820638 7 Li pz - 70 2.200767 5 Li px 99 -2.201064 6 Li px - 11 2.064031 1 Li px 128 -2.064255 7 Li px + 12 2.955980 1 Li py 100 -2.955698 6 Li py + 101 -2.684725 6 Li pz 130 2.684604 7 Li pz + 16 -2.584305 1 Li py 104 2.584281 6 Li py + 8 -2.458569 1 Li py 96 2.458404 6 Li py + 105 2.347216 6 Li pz 134 -2.347208 7 Li pz - Vector 50 Occ=0.000000D+00 E= 1.570917D-01 - MO Center= 2.1D-01, -3.8D-01, -1.8D-01, r^2= 1.9D+01 + Vector 50 Occ=0.000000D+00 E= 1.561952D-01 + MO Center= 4.3D-01, 4.8D-02, 4.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.294150 1 Li py 100 -3.294431 6 Li py - 16 -2.865785 1 Li py 104 2.865816 6 Li py - 8 -2.725193 1 Li py 96 2.725326 6 Li py - 70 2.629801 5 Li px 99 -2.629806 6 Li px - 13 -2.362779 1 Li pz 72 2.362576 5 Li pz + 70 3.414641 5 Li px 99 -3.414737 6 Li px + 74 -2.985454 5 Li px 103 2.985462 6 Li px + 66 -2.840107 5 Li px 95 2.840161 6 Li px + 101 1.918603 6 Li pz 130 -1.918532 7 Li pz + 71 -1.882148 5 Li py 129 1.882085 7 Li py - Vector 51 Occ=0.000000D+00 E= 1.604060D-01 - MO Center= -1.1D-01, 1.1D-01, -5.1D-01, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 1.590118D-01 + MO Center= -3.8D-01, -2.5D-01, 3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 6.931646 6 Li s 127 -5.594583 7 Li s - 94 3.393753 6 Li s 123 -2.739116 7 Li s - 42 -2.713605 3 H s 43 2.548103 3 H s - 52 2.190153 4 H s 53 -2.056544 4 H s - 95 -1.781003 6 Li px 101 -1.786725 6 Li pz + 69 6.499910 5 Li s 65 3.861957 5 Li s + 32 -2.909095 2 H s 10 -2.852782 1 Li s + 98 -2.806032 6 Li s 33 2.674150 2 H s + 67 -1.919962 5 Li py 8 -1.856332 1 Li py + 96 -1.855463 6 Li py 125 -1.791829 7 Li py - Vector 52 Occ=0.000000D+00 E= 1.604064D-01 - MO Center= 3.3D-01, 1.2D-01, 4.3D-02, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 1.590121D-01 + MO Center= -9.5D-04, 5.5D-01, -6.9D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.239191 1 Li s 127 -5.138105 7 Li s - 98 -3.232970 6 Li s 6 3.054164 1 Li s - 123 -2.515252 7 Li s 149 -2.442154 8 H s - 9 2.302428 1 Li pz 126 2.298114 7 Li pz - 68 2.286193 5 Li pz 97 2.290500 6 Li pz + 10 5.426438 1 Li s 98 -5.434600 6 Li s + 6 3.223598 1 Li s 94 -3.228509 6 Li s + 42 2.431987 3 H s 149 -2.428373 8 H s + 43 -2.235405 3 H s 150 2.232078 8 H s + 9 1.837405 1 Li pz 97 1.837307 6 Li pz - Vector 53 Occ=0.000000D+00 E= 1.604068D-01 - MO Center= -2.2D-01, -2.3D-01, 4.6D-01, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 1.590125D-01 + MO Center= 3.9D-01, -3.0D-01, -3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.448719 5 Li s 10 -4.539431 1 Li s - 65 3.645257 5 Li s 32 -2.915079 2 H s - 33 2.736910 2 H s 6 -2.221413 1 Li s - 72 1.770425 5 Li pz 149 1.776632 8 H s - 66 -1.698078 5 Li px 7 -1.686292 1 Li px + 127 6.599081 7 Li s 123 3.919137 7 Li s + 52 -2.952509 4 H s 53 2.713512 4 H s + 98 -2.613241 6 Li s 10 -2.579287 1 Li s + 125 -1.772417 7 Li py 8 -1.702065 1 Li py + 96 -1.702952 6 Li py 67 -1.632606 5 Li py - Vector 54 Occ=0.000000D+00 E= 1.905477D-01 - MO Center= -2.5D-01, 2.3D-01, 9.2D-01, r^2= 1.8D+01 + Vector 54 Occ=0.000000D+00 E= 1.878854D-01 + MO Center= -2.8D-02, -2.8D-02, -1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 15.544149 7 Li s 98 -11.926344 6 Li s - 123 -10.065727 7 Li s 94 7.723101 6 Li s - 125 5.005485 7 Li py 124 -4.895545 7 Li px - 96 4.195619 6 Li py 95 -4.085663 6 Li px - 126 3.867181 7 Li pz 129 -3.629490 7 Li py + 10 14.589820 1 Li s 69 -14.192813 5 Li s + 6 -9.076123 1 Li s 65 8.828458 5 Li s + 7 -4.655788 1 Li px 8 -4.652755 1 Li py + 66 -4.567969 5 Li px 67 -4.564952 5 Li py + 11 3.465942 1 Li px 12 3.464632 1 Li py - Vector 55 Occ=0.000000D+00 E= 1.905482D-01 - MO Center= -1.9D-01, -6.5D-01, -7.6D-02, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 1.878862D-01 + MO Center= 3.6D-03, 5.2D-02, -9.9D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 13.849592 1 Li s 98 -11.702789 6 Li s - 6 -8.969095 1 Li s 94 7.578134 6 Li s - 127 -6.543159 7 Li s 9 -5.054400 1 Li pz - 97 -4.573531 6 Li pz 69 4.395993 5 Li s - 123 4.237298 7 Li s 7 -3.883119 1 Li px + 69 10.455643 5 Li s 127 -10.418985 7 Li s + 10 9.893806 1 Li s 98 -9.930345 6 Li s + 65 -6.504173 5 Li s 123 6.481604 7 Li s + 6 -6.154379 1 Li s 94 6.176966 6 Li s + 68 -4.337148 5 Li pz 126 -4.329135 7 Li pz - Vector 56 Occ=0.000000D+00 E= 1.905489D-01 - MO Center= 4.4D-01, 4.2D-01, -8.4D-01, r^2= 1.8D+01 + Vector 56 Occ=0.000000D+00 E= 1.878870D-01 + MO Center= 2.4D-02, -2.4D-02, 1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 16.496967 5 Li s 65 -10.683628 5 Li s - 10 -9.795942 1 Li s 6 6.343551 1 Li s - 67 5.143068 5 Li py 66 5.059296 5 Li px - 68 -4.411094 5 Li pz 33 3.826814 2 H s - 71 -3.788502 5 Li py 70 -3.757115 5 Li px + 98 14.565006 6 Li s 127 -14.218735 7 Li s + 94 -9.060123 6 Li s 123 8.845094 7 Li s + 95 4.646661 6 Li px 96 -4.650643 6 Li py + 124 4.570429 7 Li px 125 -4.574409 7 Li py + 99 -3.459560 6 Li px 100 3.461241 6 Li py - Vector 57 Occ=0.000000D+00 E= 2.549792D-01 - MO Center= 1.7D-06, 4.2D-07, -4.9D-06, r^2= 1.1D+01 + Vector 57 Occ=0.000000D+00 E= 2.548927D-01 + MO Center= -3.2D-06, 1.4D-06, 7.2D-07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.893057 2 H s 43 5.893049 3 H s - 53 5.893040 4 H s 150 5.893056 8 H s - 10 -4.207499 1 Li s 69 -4.207492 5 Li s - 98 -4.207521 6 Li s 127 -4.207553 7 Li s - 11 -0.608842 1 Li px 12 -0.608848 1 Li py + 33 5.052877 2 H s 43 5.052876 3 H s + 53 5.052889 4 H s 150 5.052888 8 H s + 10 -3.612304 1 Li s 69 -3.612338 5 Li s + 98 -3.612442 6 Li s 127 -3.612375 7 Li s + 32 0.665389 2 H s 42 0.665411 3 H s - Vector 58 Occ=0.000000D+00 E= 2.769560D-01 - MO Center= 5.1D-06, 6.3D-07, -1.2D-05, r^2= 1.1D+01 + Vector 58 Occ=0.000000D+00 E= 2.770788D-01 + MO Center= -9.2D-06, 3.3D-06, 1.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.708303 2 H s 43 8.708260 3 H s - 53 8.708255 4 H s 150 8.708291 8 H s - 10 -5.883420 1 Li s 69 -5.883386 5 Li s - 98 -5.883617 6 Li s 127 -5.883732 7 Li s - 32 -4.025753 2 H s 42 -4.025949 3 H s + 33 9.036350 2 H s 43 9.036360 3 H s + 53 9.036434 4 H s 150 9.036396 8 H s + 10 -6.096225 1 Li s 69 -6.096538 5 Li s + 98 -6.096540 6 Li s 127 -6.096059 7 Li s + 32 -4.018081 2 H s 42 -4.017991 3 H s - Vector 59 Occ=0.000000D+00 E= 2.917542D-01 - MO Center= 7.9D-06, 2.6D-05, -4.0D-08, r^2= 1.0D+01 + Vector 59 Occ=0.000000D+00 E= 2.906766D-01 + MO Center= 3.9D-01, 2.3D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.921836 1 Li dyz 87 -0.922054 5 Li dyz - 116 -0.921899 6 Li dyz 145 0.922102 7 Li dyz - 7 0.697664 1 Li px 66 -0.698002 5 Li px - 95 -0.697648 6 Li px 124 0.698205 7 Li px - 26 -0.626293 1 Li dxz 85 0.626361 5 Li dxz + 65 13.152044 5 Li s 69 7.008768 5 Li s + 94 -6.298720 6 Li s 67 -6.027437 5 Li py + 68 5.798611 5 Li pz 66 -5.753114 5 Li px + 6 -5.485998 1 Li s 98 -3.356730 6 Li s + 32 3.269047 2 H s 96 -3.227973 6 Li py - Vector 60 Occ=0.000000D+00 E= 2.917542D-01 - MO Center= -7.6D-06, -1.4D-05, 2.0D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.906778D-01 + MO Center= -1.4D-02, -5.3D-01, -1.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.894049 1 Li dxy 84 0.893725 5 Li dxy - 113 -0.893848 6 Li dxy 142 -0.893966 7 Li dxy - 26 -0.702840 1 Li dxz 85 0.703044 5 Li dxz - 114 -0.703190 6 Li dxz 143 0.702952 7 Li dxz - 9 0.677151 1 Li pz 68 0.676445 5 Li pz + 6 11.198187 1 Li s 94 -10.903381 6 Li s + 10 5.968149 1 Li s 98 -5.810762 6 Li s + 7 5.209871 1 Li px 9 5.167049 1 Li pz + 95 5.088950 6 Li px 97 5.047247 6 Li pz + 8 4.590627 1 Li py 96 -4.437345 6 Li py - Vector 61 Occ=0.000000D+00 E= 2.933087D-01 - MO Center= -1.0D-01, 9.9D-02, 5.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 2.906805D-01 + MO Center= -3.8D-01, 3.0D-01, 3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 12.313334 7 Li s 94 -10.263431 6 Li s - 127 6.632816 7 Li s 125 -5.610267 7 Li py - 124 5.580257 7 Li px 98 -5.529080 6 Li s - 126 -5.064347 7 Li pz 96 -4.786779 6 Li py - 95 4.756635 6 Li px 97 4.005321 6 Li pz + 123 13.473462 7 Li s 127 7.181672 7 Li s + 125 -6.074907 7 Li py 124 5.958416 7 Li px + 126 -5.975179 7 Li pz 6 -5.288060 1 Li s + 94 -4.990406 6 Li s 52 3.349235 4 H s + 65 -3.195025 5 Li s 10 -2.817790 1 Li s - Vector 62 Occ=0.000000D+00 E= 2.933110D-01 - MO Center= -1.4D-01, -3.3D-01, -4.6D-02, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 2.911526D-01 + MO Center= -1.1D-04, 6.0D-06, 9.9D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 11.117692 1 Li s 94 -9.040448 6 Li s - 123 -6.122967 7 Li s 10 5.989959 1 Li s - 9 5.337589 1 Li pz 98 -4.869608 6 Li s - 7 4.753091 1 Li px 8 4.585692 1 Li py - 97 4.502794 6 Li pz 65 4.045716 5 Li s + 28 -0.827296 1 Li dyz 87 0.827929 5 Li dyz + 116 0.827794 6 Li dyz 145 -0.828665 7 Li dyz + 25 0.796583 1 Li dxy 84 0.795180 5 Li dxy + 113 -0.796053 6 Li dxy 142 -0.795941 7 Li dxy + 66 0.612413 5 Li px 7 -0.609152 1 Li px - Vector 63 Occ=0.000000D+00 E= 2.933140D-01 - MO Center= 2.4D-01, 2.3D-01, -5.1D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 2.911526D-01 + MO Center= 2.7D-05, -2.1D-06, 5.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 13.320679 5 Li s 6 -8.314692 1 Li s - 69 7.176912 5 Li s 66 -5.961005 5 Li px - 67 -5.984401 5 Li py 68 5.639009 5 Li pz - 10 -4.478959 1 Li s 8 -3.973375 1 Li py - 7 -3.950041 1 Li px 32 3.183067 2 H s + 26 0.937385 1 Li dxz 85 -0.937680 5 Li dxz + 114 0.937690 6 Li dxz 143 -0.937390 7 Li dxz + 8 0.692032 1 Li py 67 -0.692657 5 Li py + 96 0.692672 6 Li py 125 -0.692105 7 Li py + 25 -0.496616 1 Li dxy 84 -0.496309 5 Li dxy - Vector 64 Occ=0.000000D+00 E= 3.007352D-01 - MO Center= 1.7D-01, -1.9D-01, -2.6D-01, r^2= 9.4D+00 + Vector 64 Occ=0.000000D+00 E= 3.001927D-01 + MO Center= -2.4D-01, 2.2D-01, -1.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.113303 1 Li dzz 88 -1.113301 5 Li dzz - 27 -0.990365 1 Li dyy 115 0.990366 6 Li dyy - 9 0.915842 1 Li pz 68 -0.915908 5 Li pz - 83 0.915891 5 Li dxx 112 -0.915886 6 Li dxx - 8 -0.814814 1 Li py 96 0.814764 6 Li py + 24 1.058240 1 Li dxx 141 -1.058240 7 Li dxx + 86 -1.036213 5 Li dyy 144 1.036212 7 Li dyy + 29 -0.882371 1 Li dzz 88 0.882372 5 Li dzz + 7 0.840698 1 Li px 124 -0.840745 7 Li px + 67 0.823223 5 Li py 125 -0.823194 7 Li py - Vector 65 Occ=0.000000D+00 E= 3.007352D-01 - MO Center= -3.0D-01, 3.6D-02, -2.4D-02, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 3.001927D-01 + MO Center= -6.3D-02, -2.6D-01, 1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.222089 1 Li dxx 141 -1.222089 7 Li dxx - 7 1.005435 1 Li px 124 -1.005397 7 Li px - 86 -0.792323 5 Li dyy 144 0.792325 7 Li dyy - 27 -0.671889 1 Li dyy 115 0.671888 6 Li dyy - 67 0.651796 5 Li py 125 -0.651846 7 Li py + 27 1.147076 1 Li dyy 115 -1.147074 6 Li dyy + 117 0.939302 6 Li dzz 146 -0.939299 7 Li dzz + 8 0.911292 1 Li py 96 -0.911282 6 Li py + 97 -0.746242 6 Li pz 126 0.746201 7 Li pz + 24 -0.581521 1 Li dxx 141 0.581523 7 Li dxx - Vector 66 Occ=0.000000D+00 E= 3.007352D-01 - MO Center= 1.3D-01, 1.6D-01, 2.8D-01, r^2= 9.4D+00 + Vector 66 Occ=0.000000D+00 E= 3.001927D-01 + MO Center= 3.0D-01, 3.1D-02, 4.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.170107 6 Li dzz 146 -1.170101 7 Li dzz - 97 -0.962734 6 Li pz 126 0.962563 7 Li pz - 86 -0.944796 5 Li dyy 144 0.944796 7 Li dyy - 83 0.813553 5 Li dxx 112 -0.813557 6 Li dxx - 67 0.777319 5 Li py 125 -0.777312 7 Li py + 83 1.202827 5 Li dxx 112 -1.202825 6 Li dxx + 66 -0.955598 5 Li px 95 0.955556 6 Li px + 117 0.794274 6 Li dzz 146 -0.794272 7 Li dzz + 29 0.644361 1 Li dzz 88 -0.644361 5 Li dzz + 97 -0.631028 6 Li pz 126 0.631019 7 Li pz - Vector 67 Occ=0.000000D+00 E= 3.450770D-01 - MO Center= 1.1D-01, 5.2D-01, 1.1D-01, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 3.454838D-01 + MO Center= -3.2D-01, 2.6D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 6.352490 5 Li py 125 -6.352601 7 Li py - 97 -3.941661 6 Li pz 126 3.941708 7 Li pz - 66 -3.754712 5 Li px 95 3.754693 6 Li px - 85 -3.322849 5 Li dxz 143 3.322725 7 Li dxz - 71 -3.113676 5 Li py 129 3.113578 7 Li py + 9 5.721199 1 Li pz 68 -5.721373 5 Li pz + 7 -5.135057 1 Li px 124 5.134883 7 Li px + 67 -4.523300 5 Li py 125 4.523210 7 Li py + 25 -3.014244 1 Li dxy 84 3.014027 5 Li dxy + 13 -2.795548 1 Li pz 72 2.795604 5 Li pz - Vector 68 Occ=0.000000D+00 E= 3.450770D-01 - MO Center= -3.3D-01, -4.2D-02, 1.2D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 3.454839D-01 + MO Center= -1.0D-02, -5.1D-01, 8.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 5.758235 1 Li px 124 -5.758379 7 Li px - 97 4.798350 6 Li pz 126 -4.798438 7 Li pz - 9 -3.705347 1 Li pz 68 3.705255 5 Li pz - 28 -3.012096 1 Li dyz 145 3.011863 7 Li dyz - 11 -2.822362 1 Li px 128 2.822349 7 Li px + 8 6.347821 1 Li py 96 -6.347868 6 Li py + 7 -3.601989 1 Li px 124 3.601885 7 Li px + 66 3.491379 5 Li px 95 -3.491514 6 Li px + 26 -3.344161 1 Li dxz 114 3.344170 6 Li dxz + 12 -3.101751 1 Li py 100 3.101703 6 Li py - Vector 69 Occ=0.000000D+00 E= 3.450771D-01 - MO Center= 2.2D-01, -4.8D-01, -2.3D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 3.454840D-01 + MO Center= 3.3D-01, 2.5D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 6.086239 1 Li py 96 -6.086314 6 Li py - 9 -4.562313 1 Li pz 68 4.562321 5 Li pz - 66 4.433704 5 Li px 95 -4.433688 6 Li px - 26 -3.183613 1 Li dxz 114 3.183422 6 Li dxz - 12 -2.983069 1 Li py 100 2.983152 6 Li py + 97 5.685483 6 Li pz 126 -5.685370 7 Li pz + 66 5.218390 5 Li px 95 -5.218344 6 Li px + 67 -4.454429 5 Li py 125 4.454328 7 Li py + 113 -2.995050 6 Li dxy 142 2.995206 7 Li dxy + 101 -2.778015 6 Li pz 130 2.778077 7 Li pz - Vector 70 Occ=0.000000D+00 E= 3.628318D-01 - MO Center= 5.6D-02, -5.9D-02, 3.1D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.606132D-01 + MO Center= 2.0D-01, 1.3D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 10.364534 6 Li s 127 -8.619148 7 Li s - 94 5.179990 6 Li s 42 -4.522646 3 H s - 123 -4.307632 7 Li s 52 3.760876 4 H s - 95 -3.188107 6 Li px 96 3.067032 6 Li py - 124 -3.007839 7 Li px 125 2.887176 7 Li py + 69 10.892491 5 Li s 65 5.637774 5 Li s + 10 -5.338720 1 Li s 32 -5.032152 2 H s + 98 -4.315426 6 Li s 67 -3.376934 5 Li py + 33 -2.854817 2 H s 8 -2.790654 1 Li py + 6 -2.763083 1 Li s 96 -2.682311 6 Li py - Vector 71 Occ=0.000000D+00 E= 3.628331D-01 - MO Center= -2.1D-01, -9.6D-02, -3.6D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.606141D-01 + MO Center= 1.2D-02, -3.1D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.715954 1 Li s 127 -7.501038 7 Li s - 98 -4.998665 6 Li s 6 4.855831 1 Li s - 149 -4.239561 8 H s 123 -3.748914 7 Li s - 9 3.712793 1 Li pz 126 3.484393 7 Li pz - 52 3.273063 4 H s 97 3.226663 6 Li pz + 98 -9.293036 6 Li s 10 8.965496 1 Li s + 94 -4.809882 6 Li s 6 4.640433 1 Li s + 42 4.293135 3 H s 149 -4.141950 8 H s + 97 3.204442 6 Li pz 9 3.170490 1 Li pz + 95 2.969929 6 Li px 7 2.934693 1 Li px - Vector 72 Occ=0.000000D+00 E= 3.628351D-01 - MO Center= 1.5D-01, 1.6D-01, -2.8D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.606158D-01 + MO Center= -2.1D-01, 1.7D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.378265 5 Li s 10 -6.467741 1 Li s - 65 5.686774 5 Li s 32 -4.965049 2 H s - 6 -3.232729 1 Li s 66 -3.150097 5 Li px - 67 -3.068190 5 Li py 33 -2.814378 2 H s - 149 2.822509 8 H s 7 -2.643515 1 Li px + 127 11.128570 7 Li s 123 5.760023 7 Li s + 52 -5.141297 4 H s 98 -4.527983 6 Li s + 10 -4.074555 1 Li s 125 -3.159774 7 Li py + 53 -2.916488 4 H s 124 2.802356 7 Li px + 126 -2.697769 7 Li pz 69 -2.525443 5 Li s - Vector 73 Occ=0.000000D+00 E= 3.788326D-01 - MO Center= 5.7D-06, 2.9D-08, -5.2D-06, r^2= 9.0D+00 + Vector 73 Occ=0.000000D+00 E= 3.770281D-01 + MO Center= -2.5D-06, 1.8D-06, 3.8D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.246469 1 Li dzz 88 1.246499 5 Li dzz - 117 1.246476 6 Li dzz 146 1.246437 7 Li dzz - 27 -0.849208 1 Li dyy 86 -0.849157 5 Li dyy - 115 -0.849148 6 Li dyy 144 -0.849195 7 Li dyy - 9 0.629990 1 Li pz 68 0.629979 5 Li pz + 27 1.263322 1 Li dyy 86 1.263343 5 Li dyy + 115 1.263323 6 Li dyy 144 1.263327 7 Li dyy + 29 -0.680561 1 Li dzz 88 -0.680579 5 Li dzz + 117 -0.680579 6 Li dzz 146 -0.680576 7 Li dzz + 8 0.627988 1 Li py 67 -0.628069 5 Li py - Vector 74 Occ=0.000000D+00 E= 3.788326D-01 - MO Center= -7.6D-07, -3.1D-06, -5.6D-06, r^2= 9.0D+00 + Vector 74 Occ=0.000000D+00 E= 3.770281D-01 + MO Center= -6.5D-06, 2.7D-06, 2.6D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.209924 1 Li dxx 83 1.209912 5 Li dxx - 112 1.209929 6 Li dxx 141 1.209926 7 Li dxx - 27 -0.949028 1 Li dyy 86 -0.949008 5 Li dyy - 115 -0.949047 6 Li dyy 144 -0.949027 7 Li dyy - 7 0.611454 1 Li px 66 -0.611448 5 Li px + 24 1.122324 1 Li dxx 83 1.122300 5 Li dxx + 112 1.122293 6 Li dxx 141 1.122335 7 Li dxx + 29 -1.065846 1 Li dzz 88 -1.065816 5 Li dzz + 117 -1.065851 6 Li dzz 146 -1.065834 7 Li dzz + 7 0.557964 1 Li px 66 -0.557862 5 Li px - Vector 75 Occ=0.000000D+00 E= 3.940056D-01 - MO Center= 3.9D-01, -3.6D-01, -6.4D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.943604D-01 + MO Center= -6.7D-01, -2.2D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 10.730858 4 H s 127 10.133155 7 Li s - 42 -5.843282 3 H s 98 -5.517827 6 Li s - 53 -3.796338 4 H s 97 3.238318 6 Li pz - 7 -3.063022 1 Li px 67 3.015629 5 Li py - 149 -2.848982 8 H s 10 -2.690435 1 Li s + 32 10.207660 2 H s 69 9.446598 5 Li s + 42 -7.097753 3 H s 98 -6.568651 6 Li s + 33 -3.572902 2 H s 95 3.177497 6 Li px + 9 -2.897231 1 Li pz 125 2.797169 7 Li py + 66 -2.523525 5 Li px 43 2.484486 3 H s - Vector 76 Occ=0.000000D+00 E= 3.940067D-01 - MO Center= -1.1D-01, 6.1D-01, -5.7D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 3.943609D-01 + MO Center= 1.1D-01, 6.3D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 9.062867 3 H s 98 8.558893 6 Li s - 149 -8.002505 8 H s 10 -7.557767 1 Li s - 32 -3.252769 2 H s 43 -3.206343 3 H s - 69 -3.071937 5 Li s 8 -2.914544 1 Li py - 150 2.831370 8 H s 96 2.690408 6 Li py + 149 9.581884 8 H s 10 8.868034 1 Li s + 42 -7.666389 3 H s 98 -7.095235 6 Li s + 150 -3.354034 8 H s 96 -3.042518 6 Li py + 32 -3.006685 2 H s 69 -2.782539 5 Li s + 68 -2.764924 5 Li pz 43 2.683458 3 H s - Vector 77 Occ=0.000000D+00 E= 3.940076D-01 - MO Center= -2.8D-01, -2.5D-01, 6.9D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.943623D-01 + MO Center= 5.5D-01, -4.1D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 10.316580 2 H s 69 9.744220 5 Li s - 149 -7.000979 8 H s 10 -6.612332 1 Li s - 33 -3.650236 2 H s 9 -3.194285 1 Li pz - 95 2.913954 6 Li px 125 2.849051 7 Li py - 68 2.493609 5 Li pz 150 2.476994 8 H s + 52 10.904363 4 H s 127 10.093411 7 Li s + 149 -4.802773 8 H s 10 -4.445352 1 Li s + 53 -3.817238 4 H s 42 -3.385416 3 H s + 7 -3.228746 1 Li px 97 3.144267 6 Li pz + 98 -3.133569 6 Li s 67 3.104415 5 Li py - Vector 78 Occ=0.000000D+00 E= 4.378712D-01 - MO Center= -4.2D-06, -2.3D-06, 4.2D-07, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 4.366243D-01 + MO Center= -8.6D-06, 4.6D-07, -2.2D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.126111 1 Li s 65 3.126085 5 Li s - 94 3.126104 6 Li s 123 3.126113 7 Li s - 24 -1.522422 1 Li dxx 27 -1.522423 1 Li dyy - 29 -1.522420 1 Li dzz 83 -1.522419 5 Li dxx - 86 -1.522420 5 Li dyy 88 -1.522419 5 Li dzz + 6 3.160947 1 Li s 65 3.160921 5 Li s + 94 3.160908 6 Li s 123 3.160938 7 Li s + 24 -1.536400 1 Li dxx 27 -1.536399 1 Li dyy + 29 -1.536402 1 Li dzz 83 -1.536396 5 Li dxx + 86 -1.536389 5 Li dyy 88 -1.536393 5 Li dzz - Vector 79 Occ=0.000000D+00 E= 4.548235D-01 - MO Center= 3.7D-07, -6.1D-07, 4.3D-06, r^2= 9.6D+00 + Vector 79 Occ=0.000000D+00 E= 4.564830D-01 + MO Center= -3.0D-06, -2.2D-06, 6.6D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.490797 1 Li px 66 -1.490808 5 Li px - 95 -1.490816 6 Li px 124 1.490818 7 Li px - 24 1.245965 1 Li dxx 83 1.245969 5 Li dxx - 112 1.245968 6 Li dxx 141 1.245969 7 Li dxx - 8 -1.208080 1 Li py 67 1.208077 5 Li py + 7 1.381093 1 Li px 66 -1.381068 5 Li px + 95 -1.381078 6 Li px 124 1.381075 7 Li px + 9 -1.295518 1 Li pz 68 -1.295528 5 Li pz + 97 1.295536 6 Li pz 126 1.295525 7 Li pz + 24 1.153712 1 Li dxx 83 1.153707 5 Li dxx - Vector 80 Occ=0.000000D+00 E= 4.548235D-01 - MO Center= -1.1D-06, 5.5D-07, -4.5D-06, r^2= 9.6D+00 + Vector 80 Occ=0.000000D+00 E= 4.564830D-01 + MO Center= 2.6D-06, 2.2D-06, -1.7D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.558227 1 Li pz 68 1.558210 5 Li pz - 97 -1.558190 6 Li pz 126 -1.558210 7 Li pz - 29 1.302303 1 Li dzz 88 1.302301 5 Li dzz - 117 1.302300 6 Li dzz 146 1.302288 7 Li dzz - 8 -1.023945 1 Li py 67 1.023946 5 Li py + 8 1.545343 1 Li py 67 -1.545353 5 Li py + 96 1.545330 6 Li py 125 -1.545329 7 Li py + 27 1.290928 1 Li dyy 86 1.290924 5 Li dyy + 115 1.290922 6 Li dyy 144 1.290925 7 Li dyy + 9 -0.846749 1 Li pz 68 -0.846760 5 Li pz - Vector 81 Occ=0.000000D+00 E= 4.833039D-01 - MO Center= -5.4D-02, 7.1D-02, -6.5D-02, r^2= 7.8D+00 + Vector 81 Occ=0.000000D+00 E= 4.840501D-01 + MO Center= -1.4D-02, -1.3D-02, 9.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.880458 6 Li s 98 2.244787 6 Li s - 6 -2.020076 1 Li s 123 -1.740090 7 Li s - 66 -1.609526 5 Li px 124 -1.425555 7 Li px - 7 -1.407547 1 Li px 126 -1.395939 7 Li pz - 8 1.299473 1 Li py 87 1.280870 5 Li dyz + 65 4.075568 5 Li s 6 -3.515264 1 Li s + 69 1.844247 5 Li s 10 -1.590626 1 Li s + 125 -1.582159 7 Li py 95 -1.563282 6 Li px + 96 -1.551030 6 Li py 124 -1.532153 7 Li px + 8 -1.372881 1 Li py 7 -1.351043 1 Li px - Vector 82 Occ=0.000000D+00 E= 4.833041D-01 - MO Center= 9.5D-02, 5.0D-03, 5.9D-03, r^2= 7.8D+00 + Vector 82 Occ=0.000000D+00 E= 4.840502D-01 + MO Center= 5.2D-02, -2.9D-02, -9.2D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.107724 1 Li s 123 -3.881892 7 Li s - 10 1.889522 1 Li s 127 -1.785657 7 Li s - 96 1.753661 6 Li py 67 1.739122 5 Li py - 68 1.527677 5 Li pz 97 1.513149 6 Li pz - 125 1.517820 7 Li py 8 1.503292 1 Li py + 123 3.793264 7 Li s 6 -2.899482 1 Li s + 65 -2.168894 5 Li s 97 -2.008627 6 Li pz + 68 -1.959002 5 Li pz 9 -1.918399 1 Li pz + 126 -1.868762 7 Li pz 127 1.716565 7 Li s + 113 1.544099 6 Li dxy 84 1.465479 5 Li dxy - Vector 83 Occ=0.000000D+00 E= 4.833043D-01 - MO Center= -4.1D-02, -7.6D-02, 5.9D-02, r^2= 7.8D+00 + Vector 83 Occ=0.000000D+00 E= 4.840503D-01 + MO Center= -3.8D-02, 4.2D-02, -8.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 4.763203 5 Li s 123 -2.457682 7 Li s - 69 2.191181 5 Li s 6 -1.784142 1 Li s - 95 -1.767937 6 Li px 7 -1.619637 1 Li px - 124 -1.576356 7 Li px 66 -1.428050 5 Li px - 116 1.384526 6 Li dyz 9 1.332848 1 Li pz + 94 4.486016 6 Li s 123 -2.718715 7 Li s + 98 2.030033 6 Li s 66 -1.582255 5 Li px + 7 -1.484115 1 Li px 8 1.471791 1 Li py + 124 -1.390856 7 Li px 67 1.373661 5 Li py + 87 1.292108 5 Li dyz 95 -1.292728 6 Li px - Vector 84 Occ=0.000000D+00 E= 5.238454D-01 - MO Center= -2.3D-01, 2.0D-01, 4.9D-01, r^2= 8.7D+00 + Vector 84 Occ=0.000000D+00 E= 5.226505D-01 + MO Center= -1.3D-01, -1.3D-01, -5.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.678040 7 Li s 98 -6.880085 6 Li s - 52 -5.437287 4 H s 126 3.643605 7 Li pz - 124 -3.616039 7 Li px 125 3.608554 7 Li py - 42 3.503369 3 H s 146 -3.165513 7 Li dzz - 53 3.049048 4 H s 141 -2.951414 7 Li dxx + 10 10.054228 1 Li s 69 -7.863345 5 Li s + 149 -5.300760 8 H s 32 4.145559 2 H s + 9 -3.469047 1 Li pz 7 -3.371088 1 Li px + 8 -3.375169 1 Li py 29 -3.115422 1 Li dzz + 150 2.795110 8 H s 27 -2.760981 1 Li dyy + + Vector 85 Occ=0.000000D+00 E= 5.226510D-01 + MO Center= 2.2D-01, 4.9D-02, -9.9D-03, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.852777 5 Li s 98 -7.275355 6 Li s + 127 -5.318493 7 Li s 10 4.741121 1 Li s + 32 -4.140087 2 H s 42 3.835557 3 H s + 52 2.804064 4 H s 66 2.725502 5 Li px + 67 2.697763 5 Li py 68 -2.555253 5 Li pz + + Vector 86 Occ=0.000000D+00 E= 5.226515D-01 + MO Center= -8.5D-02, 8.6D-02, 5.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 9.737660 7 Li s 98 -8.339962 6 Li s + 52 -5.133896 4 H s 42 4.396917 3 H s + 126 3.370083 7 Li pz 124 -3.261480 7 Li px + 125 3.262206 7 Li py 146 -3.056082 7 Li dzz + 97 -2.923028 6 Li pz 95 -2.774844 6 Li px + + Vector 87 Occ=0.000000D+00 E= 5.672494D-01 + MO Center= -2.2D-01, -1.5D-01, 3.1D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.798386 2 H s 33 3.215349 2 H s + 9 -2.477647 1 Li pz 29 -2.278501 1 Li dzz + 68 2.241268 5 Li pz 95 2.252116 6 Li px + 149 -2.124038 8 H s 112 -2.096684 6 Li dxx + 88 1.964147 5 Li dzz 66 -1.918625 5 Li px + + Vector 88 Occ=0.000000D+00 E= 5.672496D-01 + MO Center= -4.1D-02, 3.8D-01, -3.5D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.385689 3 H s 149 -3.066111 8 H s + 43 2.865995 3 H s 8 -2.592904 1 Li py + 150 -2.595553 8 H s 96 2.547786 6 Li py + 27 -2.340929 1 Li dyy 115 2.280927 6 Li dyy + 66 1.728011 5 Li px 83 -1.643580 5 Li dxx + + Vector 89 Occ=0.000000D+00 E= 5.672506D-01 + MO Center= 2.6D-01, -2.4D-01, -2.8D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.965570 4 H s 53 3.356904 4 H s + 97 2.353516 6 Li pz 7 -2.309359 1 Li px + 67 2.216373 5 Li py 117 -2.190777 6 Li dzz + 24 -2.155171 1 Li dxx 86 -2.080202 5 Li dyy + 126 -2.006342 7 Li pz 124 1.943175 7 Li px + + Vector 90 Occ=0.000000D+00 E= 5.930854D-01 + MO Center= 1.4D-01, -1.2D-01, -3.2D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.896947 1 Li pz 68 -3.890936 5 Li pz + 66 -2.902270 5 Li px 95 2.896219 6 Li px + 25 -2.878690 1 Li dxy 84 2.879819 5 Li dxy + 8 -2.599210 1 Li py 96 2.605253 6 Li py + 87 2.143214 5 Li dyz 116 -2.144311 6 Li dyz + + Vector 91 Occ=0.000000D+00 E= 5.930855D-01 + MO Center= -1.8D-01, 7.2D-02, -2.1D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.538066 1 Li px 124 -3.540214 7 Li px + 67 3.055667 5 Li py 125 -3.053458 7 Li py + 28 -2.617127 1 Li dyz 145 2.616706 7 Li dyz + 8 -2.442750 1 Li py 96 2.440562 6 Li py + 85 -2.258412 5 Li dxz 143 2.258805 7 Li dxz + + Vector 92 Occ=0.000000D+00 E= 5.930855D-01 + MO Center= 4.2D-02, 5.1D-02, 3.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 4.027765 6 Li pz 126 -4.027152 7 Li pz + 113 -2.977956 6 Li dxy 142 2.978038 7 Li dxy + 67 -2.494422 5 Li py 125 2.494993 7 Li py + 66 2.075821 5 Li px 95 -2.075230 6 Li px + 8 -1.952284 1 Li py 96 1.951684 6 Li py + + Vector 93 Occ=0.000000D+00 E= 5.931897D-01 + MO Center= -1.3D-05, 4.9D-06, -4.2D-07, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.857253 2 H s 43 8.857234 3 H s + 53 8.857176 4 H s 150 8.857226 8 H s + 10 -5.913511 1 Li s 69 -5.913506 5 Li s + 98 -5.913627 6 Li s 127 -5.913680 7 Li s + 32 -4.493862 2 H s 42 -4.493885 3 H s + + Vector 94 Occ=0.000000D+00 E= 6.647803D-01 + MO Center= 3.4D-01, 2.6D-01, -5.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 11.722585 5 Li s 6 -6.806578 1 Li s + 67 -6.184141 5 Li py 66 -5.836200 5 Li px + 68 5.383044 5 Li pz 8 -4.224052 1 Li py + 7 -3.875959 1 Li px 94 -3.664671 6 Li s + 96 -2.971254 6 Li py 84 2.570360 5 Li dxy + + Vector 95 Occ=0.000000D+00 E= 6.647818D-01 + MO Center= 7.6D-02, -6.2D-01, 5.5D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.322048 6 Li s 6 -9.316239 1 Li s + 97 -5.757516 6 Li pz 9 -5.356611 1 Li pz + 95 -5.305855 6 Li px 7 -4.904746 1 Li px + 96 4.260728 6 Li py 8 -3.569607 1 Li py + 114 2.555588 6 Li dxz 26 -2.474939 1 Li dxz + + Vector 96 Occ=0.000000D+00 E= 6.647849D-01 + MO Center= -4.2D-01, 3.6D-01, 5.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 12.098398 7 Li s 125 -6.177507 7 Li py + 124 5.992978 7 Li px 126 -5.790917 7 Li pz + 94 -5.393331 6 Li s 6 -3.992330 1 Li s + 96 -3.504038 6 Li py 95 3.319443 6 Li px + 8 -2.945369 1 Li py 65 -2.712651 5 Li s + + Vector 97 Occ=0.000000D+00 E= 9.578891D-01 + MO Center= -8.1D-03, 2.7D-02, 7.3D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.289229 1 Li py 96 -1.289205 6 Li py + 27 0.874010 1 Li dyy 115 -0.873961 6 Li dyy + 66 0.862649 5 Li px 95 -0.862661 6 Li px + 9 -0.798133 1 Li pz 68 0.798150 5 Li pz + 83 -0.584793 5 Li dxx 112 0.584833 6 Li dxx + + Vector 98 Occ=0.000000D+00 E= 9.578891D-01 + MO Center= -4.8D-03, -2.7D-02, -5.6D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.301961 5 Li py 125 -1.301974 7 Li py + 86 -0.882627 5 Li dyy 144 0.882635 7 Li dyy + 97 -0.823815 6 Li pz 126 0.823810 7 Li pz + 66 -0.723335 5 Li px 95 0.723320 6 Li px + 9 -0.578646 1 Li pz 68 0.578647 5 Li pz + + Vector 99 Occ=0.000000D+00 E= 9.578891D-01 + MO Center= 1.3D-02, 4.4D-04, -1.8D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.124930 1 Li px 124 -1.124944 7 Li px + 97 0.935220 6 Li pz 126 -0.935238 7 Li pz + 9 -0.873747 1 Li pz 68 0.873730 5 Li pz + 24 0.762616 1 Li dxx 141 -0.762623 7 Li dxx + 66 0.684024 5 Li px 95 -0.684039 6 Li px + + Vector 100 Occ=0.000000D+00 E= 9.631967D-01 + MO Center= -1.3D-06, 6.5D-07, 2.0D-06, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.673224 1 Li s 65 3.673224 5 Li s + 94 3.673204 6 Li s 123 3.673199 7 Li s + 24 -1.535906 1 Li dxx 27 -1.535884 1 Li dyy + 29 -1.535906 1 Li dzz 83 -1.535905 5 Li dxx + 86 -1.535901 5 Li dyy 88 -1.535886 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.938721D-01 + MO Center= -2.2D-01, -2.9D-02, 3.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.401060 5 Li s 32 4.858489 2 H s + 98 -4.700329 6 Li s 42 -4.228131 3 H s + 65 2.673759 5 Li s 94 -2.326865 6 Li s + 66 -1.475655 5 Li px 95 1.478134 6 Li px + 33 -1.378975 2 H s 43 1.200085 3 H s + + Vector 102 Occ=0.000000D+00 E= 9.938724D-01 + MO Center= 2.4D-02, 1.3D-01, 7.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.125513 1 Li s 149 4.610563 8 H s + 98 -3.908052 6 Li s 42 -3.515414 3 H s + 69 -2.775986 5 Li s 6 2.537327 1 Li s + 32 -2.497134 2 H s 94 -1.934653 6 Li s + 127 1.558585 7 Li s 52 1.401997 4 H s + + Vector 103 Occ=0.000000D+00 E= 9.938728D-01 + MO Center= 1.9D-01, -1.1D-01, -1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 6.027315 7 Li s 52 5.421639 4 H s + 10 -3.475466 1 Li s 149 -3.126300 8 H s + 123 2.983761 7 Li s 6 -1.720539 1 Li s + 53 -1.538859 4 H s 7 -1.393834 1 Li px + 124 1.384880 7 Li px 69 -1.371432 5 Li s + + Vector 104 Occ=0.000000D+00 E= 1.005243D+00 + MO Center= 4.6D-07, 6.0D-08, 8.8D-08, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.640169 1 Li dxz 79 -0.640168 5 Li dxz + 108 0.640168 6 Li dxz 137 -0.640169 7 Li dxz + 27 0.605816 1 Li dyy 86 0.605819 5 Li dyy + 115 0.605817 6 Li dyy 144 0.605816 7 Li dyy + 26 -0.490884 1 Li dxz 85 0.490883 5 Li dxz + + Vector 105 Occ=0.000000D+00 E= 1.005243D+00 + MO Center= 6.2D-07, 3.6D-10, 7.9D-08, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.554781 1 Li dxy 22 -0.554022 1 Li dyz + 78 0.554779 5 Li dxy 81 0.554025 5 Li dyz + 107 -0.554780 6 Li dxy 110 0.554024 6 Li dyz + 136 -0.554781 7 Li dxy 139 -0.554023 7 Li dyz + 24 -0.524292 1 Li dxx 29 0.525008 1 Li dzz + + Vector 106 Occ=0.000000D+00 E= 1.105715D+00 + MO Center= -7.0D-08, 1.3D-07, -3.5D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.569393 1 Li dzz 88 -0.569395 5 Li dzz + 117 -0.569394 6 Li dzz 146 -0.569393 7 Li dzz + 24 0.520830 1 Li dxx 83 0.520827 5 Li dxx + 112 0.520828 6 Li dxx 141 0.520829 7 Li dxx + 9 -0.513567 1 Li pz 68 -0.513572 5 Li pz + + Vector 107 Occ=0.000000D+00 E= 1.105715D+00 + MO Center= 1.1D-07, -2.9D-07, 1.5D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.629440 1 Li dyy 86 0.629441 5 Li dyy + 115 0.629440 6 Li dyy 144 0.629439 7 Li dyy + 8 0.567729 1 Li py 67 -0.567734 5 Li py + 96 0.567726 6 Li py 125 -0.567728 7 Li py + 38 -0.421872 2 H py 48 0.421872 3 H py + + Vector 108 Occ=0.000000D+00 E= 1.124480D+00 + MO Center= -3.3D-02, -3.2D-02, -4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 1.805107 8 H s 149 -1.025678 8 H s + 6 -0.934697 1 Li s 33 -0.818733 2 H s + 10 0.765686 1 Li s 26 -0.619023 1 Li dxz + 28 -0.605614 1 Li dyz 108 0.603394 6 Li dxz + 139 0.591696 7 Li dyz 85 -0.560207 5 Li dxz + + Vector 109 Occ=0.000000D+00 E= 1.124480D+00 + MO Center= 3.1D-02, 3.3D-02, -1.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.625169 2 H s 53 -0.952212 4 H s + 32 -0.923436 2 H s 43 -0.902819 3 H s + 65 -0.841534 5 Li s 84 -0.810514 5 Li dxy + 142 -0.770387 7 Li dxy 19 0.764117 1 Li dxy + 113 -0.767439 6 Li dxy 25 -0.727314 1 Li dxy + + Vector 110 Occ=0.000000D+00 E= 1.124480D+00 + MO Center= 1.6D-03, -1.6D-03, 5.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.506784 3 H s 53 -1.464397 4 H s + 42 -0.856170 3 H s 52 0.832079 4 H s + 94 -0.780245 6 Li s 123 0.758278 7 Li s + 114 -0.659881 6 Li dxz 116 0.662800 6 Li dyz + 143 -0.657354 7 Li dxz 145 0.660272 7 Li dyz + + Vector 111 Occ=0.000000D+00 E= 1.261018D+00 + MO Center= -7.6D-02, 2.4D-02, -2.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.619161 6 Li s 42 -2.234053 3 H s + 69 -1.936126 5 Li s 32 1.651445 2 H s + 43 0.901131 3 H s 113 -0.819806 6 Li dxy + 114 0.798943 6 Li dxz 94 0.782576 6 Li s + 33 -0.666125 2 H s 84 -0.667951 5 Li dxy + + Vector 112 Occ=0.000000D+00 E= 1.261018D+00 + MO Center= -1.3D-03, -3.8D-02, 5.2D-03, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.058467 5 Li s 127 -1.947564 7 Li s + 32 -1.755804 2 H s 52 1.661159 4 H s + 10 -1.244480 1 Li s 98 1.133546 6 Li s + 149 1.061485 8 H s 42 -0.966855 3 H s + 87 -0.775886 5 Li dyz 145 -0.751220 7 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.261018D+00 + MO Center= 7.8D-02, 1.4D-02, 1.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.529861 1 Li s 149 -2.157848 8 H s + 127 -2.073416 7 Li s 52 1.768494 4 H s + 150 0.870392 8 H s 26 0.809271 1 Li dxz + 25 0.774540 1 Li dxy 6 0.755852 1 Li s + 53 -0.713340 4 H s 143 0.707790 7 Li dxz + + Vector 114 Occ=0.000000D+00 E= 1.335325D+00 + MO Center= 1.9D-07, 4.1D-07, 2.1D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.352042 2 H s 43 3.352039 3 H s + 53 3.352039 4 H s 150 3.352044 8 H s + 32 -2.966906 2 H s 42 -2.966910 3 H s + 52 -2.966913 4 H s 149 -2.966911 8 H s + 6 2.064591 1 Li s 65 2.064592 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.366366D+00 + MO Center= 7.3D-02, -1.6D-01, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.601615 1 Li py 96 -1.601603 6 Li py + 9 -1.433185 1 Li pz 68 1.433195 5 Li pz + 66 1.076193 5 Li px 95 -1.076201 6 Li px + 26 -1.008906 1 Li dxz 114 1.008914 6 Li dxz + 25 0.902821 1 Li dxy 84 -0.902816 5 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.366366D+00 + MO Center= -1.9D-01, 5.7D-02, -4.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.724634 1 Li px 124 -1.724635 7 Li px + 67 1.169717 5 Li py 125 -1.169711 7 Li py + 28 -1.086414 1 Li dyz 145 1.086407 7 Li dyz + 9 -1.018124 1 Li pz 68 1.018116 5 Li pz + 22 0.883726 1 Li dyz 139 -0.883724 7 Li dyz + + Vector 117 Occ=0.000000D+00 E= 1.366366D+00 + MO Center= 1.2D-01, 1.0D-01, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.587650 6 Li pz 126 -1.587649 7 Li pz + 66 1.386889 5 Li px 95 -1.386887 6 Li px + 67 -1.268442 5 Li py 125 1.268444 7 Li py + 113 -1.000115 6 Li dxy 142 1.000115 7 Li dxy + 87 -0.873647 5 Li dyz 116 0.873649 6 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.397327D+00 + MO Center= 1.3D-07, -2.9D-07, 1.4D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.583518 2 H py 48 0.583517 3 H py + 58 -0.583517 4 H py 155 0.583516 8 H py + 21 0.565871 1 Li dyy 80 0.565878 5 Li dyy + 109 0.565892 6 Li dyy 138 0.565880 7 Li dyy + 8 0.337927 1 Li py 67 -0.337932 5 Li py + + Vector 119 Occ=0.000000D+00 E= 1.397327D+00 + MO Center= -7.4D-07, 1.4D-06, 6.1D-08, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.504284 2 H px 39 -0.506398 2 H pz + 47 -0.504287 3 H px 49 0.506400 3 H pz + 57 0.504280 4 H px 59 0.506400 4 H pz + 154 0.504282 8 H px 156 -0.506396 8 H pz + 18 0.489048 1 Li dxx 23 -0.491084 1 Li dzz + + Vector 120 Occ=0.000000D+00 E= 1.401990D+00 + MO Center= 3.9D-01, 1.6D-01, -2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.214094 5 Li s 94 -6.477760 6 Li s + 69 3.864987 5 Li s 6 -2.825582 1 Li s + 98 -2.451161 6 Li s 83 -2.247106 5 Li dxx + 88 -2.078602 5 Li dzz 86 -1.990256 5 Li dyy + 112 1.706826 6 Li dxx 32 -1.694374 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.401990D+00 + MO Center= -3.6D-02, -3.9D-01, -5.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.039306 1 Li s 94 -8.062104 6 Li s + 10 3.420474 1 Li s 98 -3.050698 6 Li s + 65 -2.478500 5 Li s 27 -2.096125 1 Li dyy + 115 1.954818 6 Li dyy 29 -1.838503 1 Li dzz + 24 -1.654887 1 Li dxx 117 1.607034 6 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.401990D+00 + MO Center= -3.5D-01, 2.4D-01, 2.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.641704 7 Li s 6 -5.160894 1 Li s + 127 4.026848 7 Li s 94 -3.060809 6 Li s + 65 -2.419933 5 Li s 141 -2.267910 7 Li dxx + 146 -2.171018 7 Li dzz 144 -2.141450 7 Li dyy + 10 -1.952876 1 Li s 52 -1.765276 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.508164D+00 + MO Center= 1.6D-01, -1.5D-01, -2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.185113 1 Li pz 68 -1.185115 5 Li pz + 25 -1.004229 1 Li dxy 84 1.004224 5 Li dxy + 66 -0.922644 5 Li px 95 0.922652 6 Li px + 8 -0.899010 1 Li py 96 0.898994 6 Li py + 87 0.781816 5 Li dyz 116 -0.781811 6 Li dyz + + Vector 124 Occ=0.000000D+00 E= 1.508164D+00 + MO Center= -2.4D-01, 5.8D-02, -2.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.171347 1 Li px 124 -1.171357 7 Li px + 28 -0.992567 1 Li dyz 145 0.992563 7 Li dyz + 67 0.905795 5 Li py 125 -0.905795 7 Li py + 85 -0.767538 5 Li dxz 143 0.767541 7 Li dxz + 8 -0.735807 1 Li py 96 0.735796 6 Li py + + Vector 125 Occ=0.000000D+00 E= 1.508164D+00 + MO Center= 7.9D-02, 9.5D-02, 3.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.239587 6 Li pz 126 -1.239582 7 Li pz + 113 -1.050377 6 Li dxy 142 1.050379 7 Li dxy + 67 -0.847521 5 Li py 125 0.847520 7 Li py + 66 0.731607 5 Li px 95 -0.731604 6 Li px + 85 0.718158 5 Li dxz 143 -0.718156 7 Li dxz + + Vector 126 Occ=0.000000D+00 E= 1.542172D+00 + MO Center= 2.0D-06, -3.7D-06, -1.6D-05, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.719154 1 Li s 65 13.719150 5 Li s + 94 13.718910 6 Li s 123 13.718777 7 Li s + 24 -4.652058 1 Li dxx 27 -4.652040 1 Li dyy + 29 -4.652037 1 Li dzz 83 -4.652048 5 Li dxx + 86 -4.652051 5 Li dyy 88 -4.652039 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.552322D+00 + MO Center= -2.5D-01, -1.6D-01, 2.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 9.120288 5 Li s 6 -4.293983 1 Li s + 94 -3.929467 6 Li s 88 -3.451313 5 Li dzz + 83 -3.430314 5 Li dxx 86 -3.255624 5 Li dyy + 29 2.033904 1 Li dzz 112 1.905845 6 Li dxx + 33 -1.774368 2 H s 80 -1.607869 5 Li dyy + + Vector 128 Occ=0.000000D+00 E= 1.552322D+00 + MO Center= -8.7D-04, 3.7D-01, -8.2D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.663194 1 Li s 94 -7.681026 6 Li s + 27 -3.134572 1 Li dyy 115 3.139819 6 Li dyy + 24 -2.706803 1 Li dxx 112 2.714084 6 Li dxx + 29 -2.676309 1 Li dzz 117 2.683588 6 Li dzz + 43 1.494401 3 H s 150 -1.490884 8 H s + + Vector 129 Occ=0.000000D+00 E= 1.552323D+00 + MO Center= 2.5D-01, -2.1D-01, -2.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.355690 7 Li s 94 -3.736144 6 Li s + 146 -3.501890 7 Li dzz 141 -3.479730 7 Li dxx + 144 -3.417264 7 Li dyy 6 -3.351526 1 Li s + 65 -2.267236 5 Li s 117 1.851487 6 Li dzz + 53 -1.820239 4 H s 24 1.716372 1 Li dxx + + Vector 130 Occ=0.000000D+00 E= 1.658111D+00 + MO Center= 1.8D-05, -1.7D-05, -7.3D-05, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.324013 1 Li s 65 10.324052 5 Li s + 94 10.322389 6 Li s 123 10.321278 7 Li s + 24 -3.591026 1 Li dxx 27 -3.591022 1 Li dyy + 29 -3.591025 1 Li dzz 83 -3.591033 5 Li dxx + 86 -3.591033 5 Li dyy 88 -3.591030 5 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.666234D+00 + MO Center= -1.2D-02, -1.3D-02, -8.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.125328 1 Li s 65 -11.944060 5 Li s + 24 -6.459438 1 Li dxx 27 -6.459552 1 Li dyy + 29 -6.483520 1 Li dzz 83 6.362485 5 Li dxx + 86 6.362599 5 Li dyy 88 6.387300 5 Li dzz + 2 -3.175663 1 Li s 23 -3.156605 1 Li dzz + + Vector 132 Occ=0.000000D+00 E= 1.666235D+00 + MO Center= 4.0D-01, -3.7D-01, 1.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 12.188452 6 Li s 65 -8.099252 5 Li s + 6 -7.839017 1 Li s 112 -6.509152 6 Li dxx + 115 -6.508627 6 Li dyy 117 -6.485126 6 Li dzz + 83 4.339487 5 Li dxx 86 4.322393 5 Li dyy + 88 4.298897 5 Li dzz 24 4.183758 1 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.666236D+00 + MO Center= -3.9D-01, 3.9D-01, 7.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 14.255180 7 Li s 94 -8.289496 6 Li s + 141 -7.599804 7 Li dxx 144 -7.599878 7 Li dyy + 146 -7.610600 7 Li dzz 117 4.445000 6 Li dzz + 112 4.410029 6 Li dxx 115 4.410106 6 Li dyy + 119 -3.733291 7 Li s 140 -3.545502 7 Li dzz + + Vector 134 Occ=0.000000D+00 E= 2.951768D+00 + MO Center= -6.2D-06, -4.8D-06, -1.0D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.457223 2 H s 43 2.457229 3 H s + 53 2.457228 4 H s 150 2.457213 8 H s + 10 -1.848898 1 Li s 69 -1.848899 5 Li s + 98 -1.848907 6 Li s 127 -1.848919 7 Li s + 6 1.681112 1 Li s 65 1.681111 5 Li s + + Vector 135 Occ=0.000000D+00 E= 2.986521D+00 + MO Center= -1.7D-01, 1.7D-01, -8.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.369613 3 H s 42 -1.997051 3 H s + 51 -1.923903 4 H s 52 1.621416 4 H s + 40 -1.326734 3 H s 43 1.271253 3 H s + 50 1.077183 4 H s 53 -1.032139 4 H s + 94 -0.622637 6 Li s 123 0.505514 7 Li s + + Vector 136 Occ=0.000000D+00 E= 2.986521D+00 + MO Center= -3.1D-01, -6.1D-01, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.303944 2 H s 32 -1.941706 2 H s + 51 -1.666746 4 H s 52 1.404691 4 H s + 30 -1.289966 2 H s 33 1.236030 2 H s + 41 -1.069847 3 H s 50 0.933202 4 H s + 42 0.901640 3 H s 53 -0.894171 4 H s + + Vector 137 Occ=0.000000D+00 E= 2.986521D+00 + MO Center= 4.9D-01, 4.4D-01, 6.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.615391 8 H s 149 -2.204186 8 H s + 147 -1.464343 8 H s 150 1.403119 8 H s + 31 -1.299956 2 H s 32 1.095571 2 H s + 51 -0.764207 4 H s 30 0.727838 2 H s + 33 -0.697392 2 H s 6 -0.687200 1 Li s + + Vector 138 Occ=0.000000D+00 E= 4.112986D+00 + MO Center= -2.9D-01, -2.7D-01, -3.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.571431 3 H pz 56 -0.571431 4 H pz + 34 0.514673 2 H px 44 -0.514673 3 H px + 35 -0.491906 2 H py 55 0.491906 4 H py + 97 0.481184 6 Li pz 126 -0.481184 7 Li pz + 49 -0.450415 3 H pz 59 0.450415 4 H pz + + Vector 139 Occ=0.000000D+00 E= 4.112986D+00 + MO Center= 1.6D-01, 3.9D-01, -8.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.611725 3 H py 152 -0.611725 8 H py + 8 -0.515115 1 Li py 96 0.515114 6 Li py + 48 -0.482176 3 H py 54 -0.483832 4 H px + 151 0.483832 8 H px 155 0.482175 8 H py + 7 0.407419 1 Li px 124 -0.407420 7 Li px + + Vector 140 Occ=0.000000D+00 E= 4.112986D+00 + MO Center= 1.3D-01, -1.2D-01, 4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.636282 2 H pz 153 -0.636281 8 H pz + 9 -0.535793 1 Li pz 68 0.535792 5 Li pz + 39 -0.501532 2 H pz 156 0.501531 8 H pz + 54 -0.425806 4 H px 151 0.425806 8 H px + 35 0.384788 2 H py 55 -0.384788 4 H py + + Vector 141 Occ=0.000000D+00 E= 4.161586D+00 + MO Center= 2.0D-01, 1.6D-01, -4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.736282 5 Li s 69 -1.455970 5 Li s + 32 -1.187410 2 H s 6 -1.141888 1 Li s + 88 -0.979549 5 Li dzz 10 0.957542 1 Li s + 83 -0.888861 5 Li dxx 86 -0.849311 5 Li dyy + 149 0.780916 8 H s 29 0.773064 1 Li dzz + + Vector 142 Occ=0.000000D+00 E= 4.161586D+00 + MO Center= 9.5D-02, -4.2D-01, 6.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.588553 6 Li s 6 -1.333052 1 Li s + 98 -1.332094 6 Li s 10 1.117843 1 Li s + 42 -1.086381 3 H s 115 -0.933911 6 Li dyy + 149 0.911651 8 H s 27 0.845152 1 Li dyy + 112 -0.818442 6 Li dxx 117 -0.734137 6 Li dzz + + Vector 143 Occ=0.000000D+00 E= 4.161586D+00 + MO Center= -2.9D-01, 2.6D-01, 3.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.829356 7 Li s 127 -1.534037 7 Li s + 52 -1.251065 4 H s 146 -0.982659 7 Li dzz + 141 -0.949257 7 Li dxx 144 -0.931503 7 Li dyy + 94 -0.825321 6 Li s 119 -0.754063 7 Li s + 98 0.692083 6 Li s 117 0.633868 6 Li dzz + + Vector 144 Occ=0.000000D+00 E= 4.192141D+00 + MO Center= 3.7D-07, 2.8D-07, 8.7D-07, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.494718 2 H px 44 0.494718 3 H px + 54 -0.494718 4 H px 151 -0.494719 8 H px + 37 -0.457120 2 H px 47 -0.457119 3 H px + 57 0.457119 4 H px 154 0.457120 8 H px + 36 0.441869 2 H pz 46 -0.441868 3 H pz + + Vector 145 Occ=0.000000D+00 E= 4.192141D+00 + MO Center= 5.2D-07, 7.9D-07, 7.4D-07, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.540738 2 H py 45 -0.540738 3 H py + 55 0.540738 4 H py 152 -0.540739 8 H py + 38 -0.499642 2 H py 48 0.499642 3 H py + 58 -0.499642 4 H py 155 0.499643 8 H py + 8 0.407190 1 Li py 67 -0.407191 5 Li py + + Vector 146 Occ=0.000000D+00 E= 4.384067D+00 + MO Center= -2.9D-01, 2.3D-01, -8.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.919612 3 H s 52 -1.410860 4 H s + 94 1.137005 6 Li s 43 -0.872650 3 H s + 123 -0.835667 7 Li s 49 0.706235 3 H pz + 47 0.664923 3 H px 46 -0.647137 3 H pz + 48 -0.649007 3 H py 53 0.641374 4 H s + + Vector 147 Occ=0.000000D+00 E= 4.384067D+00 + MO Center= -2.4D-01, -7.6D-01, 1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.818339 2 H s 52 -1.446873 4 H s + 65 1.077019 5 Li s 123 -0.856997 7 Li s + 33 -0.826610 2 H s 38 0.673681 2 H py + 53 0.657746 4 H s 37 0.639144 2 H px + 42 -0.636201 3 H s 35 -0.616586 2 H py + + Vector 148 Occ=0.000000D+00 E= 4.384067D+00 + MO Center= 5.3D-01, 5.3D-01, 7.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.081182 8 H s 6 1.232705 1 Li s + 32 -0.951311 2 H s 150 -0.946101 8 H s + 156 -0.741040 8 H pz 154 -0.724687 8 H px + 155 -0.724472 8 H py 153 0.682807 8 H pz + 151 0.670330 8 H px 152 0.670166 8 H py + + Vector 149 Occ=0.000000D+00 E= 4.499818D+00 + MO Center= 6.1D-07, 1.4D-07, 6.1D-07, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.327929 1 Li s 65 1.327930 5 Li s + 94 1.327930 6 Li s 123 1.327928 7 Li s + 32 -1.228658 2 H s 42 -1.228657 3 H s + 52 -1.228658 4 H s 149 -1.228660 8 H s + 33 1.205315 2 H s 43 1.205314 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.531104D+00 + MO Center= -1.8D-07, 9.7D-08, 9.8D-08, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.168781 2 H s 43 1.168781 3 H s + 53 1.168781 4 H s 150 1.168782 8 H s + 10 -0.779442 1 Li s 69 -0.779440 5 Li s + 98 -0.779440 6 Li s 127 -0.779444 7 Li s + 32 -0.730024 2 H s 42 -0.730024 3 H s + + Vector 151 Occ=0.000000D+00 E= 4.641879D+00 + MO Center= -3.4D-01, -2.8D-01, -7.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.245856 1 Li s 65 -2.162688 5 Li s + 10 -1.700798 1 Li s 2 1.469465 1 Li s + 1 -1.371477 1 Li s 69 1.133236 5 Li s + 61 -0.979093 5 Li s 60 0.913804 5 Li s + 8 0.897414 1 Li py 7 0.863089 1 Li px + + Vector 152 Occ=0.000000D+00 E= 4.641879D+00 + MO Center= 5.6D-01, -2.3D-02, 8.8D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -2.602331 6 Li s 65 2.543866 5 Li s + 98 1.363605 6 Li s 69 -1.332964 5 Li s + 6 1.187425 1 Li s 90 -1.178128 6 Li s + 61 1.151659 5 Li s 123 -1.128960 7 Li s + 89 1.099567 6 Li s 60 -1.074864 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.641879D+00 + MO Center= -2.2D-01, 3.1D-01, 7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.168488 7 Li s 94 -2.256278 6 Li s + 127 -1.660256 7 Li s 119 1.434437 7 Li s + 118 -1.338785 7 Li s 98 1.182270 6 Li s + 90 -1.021462 6 Li s 89 0.953348 6 Li s + 65 -0.893006 5 Li s 124 0.893770 7 Li px center of mass -------------- - x = -0.00000007 y = -0.00000008 z = -0.00000006 + x = 0.00000003 y = -0.00000002 z = 0.00000000 moments of inertia (a.u.) ------------------ - 170.000892117004 0.000007061448 -0.000003129295 - 0.000007061448 170.000891862464 -0.000004032423 - -0.000003129295 -0.000004032423 170.000891668856 + 171.694339460985 -0.000003326781 0.000000192609 + -0.000003326781 171.694329021670 0.000002560023 + 0.000000192609 0.000002560023 171.694338828555 Multipole analysis of the density --------------------------------- @@ -7643,20 +14598,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 -0.000001 - 1 0 1 0 -0.000000 0.000000 0.000000 -0.000001 - 1 0 0 1 -0.000000 0.000000 0.000000 -0.000001 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 - 2 2 0 0 -12.935752 -28.174742 -28.174742 43.413732 - 2 1 1 0 -0.000001 0.000001 0.000001 -0.000003 - 2 1 0 1 -0.000000 -0.000001 -0.000001 0.000002 - 2 0 2 0 -12.935752 -28.174742 -28.174742 43.413732 - 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000002 - 2 0 0 2 -12.935752 -28.174742 -28.174742 43.413732 + 2 2 0 0 -12.869490 -28.295254 -28.295254 43.721019 + 2 1 1 0 0.000002 0.000001 0.000001 -0.000000 + 2 1 0 1 0.000001 0.000001 0.000001 -0.000001 + 2 0 2 0 -12.869490 -28.295257 -28.295257 43.721024 + 2 0 1 1 0.000001 0.000002 0.000002 -0.000002 + 2 0 0 2 -12.869490 -28.295254 -28.295254 43.721019 Line search: - step= 1.00 grad=-4.0D-05 hess= 2.0D-05 energy= -32.601142 mode=accept - new step= 1.00 predicted energy= -32.601142 + step= 1.00 grad=-2.0D-05 hess= 1.2D-06 energy= -32.601100 mode=restrict + new step= 4.00 predicted energy= -32.601143 + 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 @@ -7670,14 +14633,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.85043975 -0.85043976 -0.85043979 - 2 h 1.0000 -0.93248480 -0.93248481 0.93248480 - 3 h 1.0000 -0.93248487 0.93248486 -0.93248488 - 4 h 1.0000 0.93248486 -0.93248486 -0.93248485 - 5 li 3.0000 0.85043962 0.85043961 -0.85043974 - 6 li 3.0000 0.85043974 -0.85043980 0.85043968 - 7 li 3.0000 -0.85043980 0.85043973 0.85043970 - 8 h 1.0000 0.93248494 0.93248495 0.93248494 + 1 li 3.0000 -0.85358831 -0.85358838 -0.85358827 + 2 h 1.0000 -0.93022195 -0.93022206 0.93022208 + 3 h 1.0000 -0.93022183 0.93022210 -0.93022193 + 4 h 1.0000 0.93022190 -0.93022175 -0.93022176 + 5 li 3.0000 0.85358859 0.85358860 -0.85358858 + 6 li 3.0000 0.85358856 -0.85358843 0.85358852 + 7 li 3.0000 -0.85358839 0.85358853 0.85358845 + 8 h 1.0000 0.93022137 0.93022132 0.93022137 Atomic Mass ----------- @@ -7686,13 +14649,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 25.8022185316 + Effective nuclear repulsion energy (a.u.) 25.7578976219 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000008483 -0.0000009878 -0.0000007544 + 0.0000015488 0.0000010371 0.0000002163 NWChem DFT Module @@ -7701,64 +14664,6 @@ 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 = -32.601141906618 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607098 -1.607098 -1.607098 0.000012 0.000012 0.000012 - 2 h -1.762141 -1.762141 1.762141 0.000002 0.000002 -0.000002 - 3 h -1.762141 1.762141 -1.762141 0.000002 -0.000002 0.000002 - 4 h 1.762141 -1.762141 -1.762141 -0.000002 0.000002 0.000002 - 5 li 1.607098 1.607098 -1.607098 -0.000012 -0.000012 0.000012 - 6 li 1.607098 -1.607098 1.607098 -0.000012 0.000012 -0.000012 - 7 li -1.607098 1.607098 1.607098 0.000012 -0.000012 -0.000012 - 8 h 1.762141 1.762141 1.762141 -0.000002 -0.000002 -0.000002 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 7.57 | - ---------------------------------------- - | WALL | 0.01 | 7.58 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -32.60114191 -2.0D-05 0.00001 0.00001 0.00500 0.00559 146.9 - ok ok - - - NWChem DFT Module - ----------------- - - - - Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -7784,9 +14689,9 @@ 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-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -7812,7 +14717,7 @@ 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. @@ -7824,17 +14729,2141 @@ task dft frequencies numerical Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 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-08 WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83947E-06 - Largest S eigenvalue : 8.83947E-06 + Smallest S eigenvalue : 9.03056E-06 + Largest S eigenvalue : 9.03057E-06 + + + !! The overlap matrix has 3 vectors deemed linearly dependent with + eigenvalues: + 9.03D-06 9.03D-06 9.03D-06 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 20.0 + Time prior to 1st pass: 20.0 + + Grid_pts file = /scratch/metagga_dat.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 33775025 + + Grid integrated density: 16.000117275909 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 6.75 6750796 + Stack Space remaining (MW): 13.11 13106180 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -32.6011395708 -5.84D+01 9.57D-05 1.45D-05 20.4 + Grid integrated density: 16.000117276807 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -32.6011424445 -2.87D-06 1.92D-05 1.07D-06 20.7 + Grid integrated density: 16.000117137371 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -32.6011426877 -2.43D-07 3.41D-06 6.42D-08 21.0 + + + Total DFT energy = -32.601142687687 + One electron energy = -93.784643874383 + Coulomb energy = 44.593103525500 + Exchange-Corr. energy = -9.167499960663 + Nuclear repulsion energy = 25.757897621860 + + Numeric. integr. density = 16.000117137371 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.104449D+00 + MO Center= 1.2D-06, 3.4D-06, -2.2D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.307390 1 Li s 60 0.307391 5 Li s + 89 0.307389 6 Li s 118 0.307390 7 Li s + 2 0.207704 1 Li s 61 0.207705 5 Li s + 90 0.207704 6 Li s 119 0.207704 7 Li s + 6 0.044386 1 Li s 65 0.044387 5 Li s + + Vector 2 Occ=2.000000D+00 E=-2.102350D+00 + MO Center= 4.9D-01, 6.6D-01, -5.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.530878 5 Li s 61 0.351537 5 Li s + 118 -0.235678 7 Li s 1 -0.160523 1 Li s + 119 -0.156062 7 Li s 89 -0.134679 6 Li s + 2 -0.106295 1 Li s 90 -0.089182 6 Li s + 69 0.065447 5 Li s 86 -0.041474 5 Li dyy + + Vector 3 Occ=2.000000D+00 E=-2.102350D+00 + MO Center= -6.8D-01, 1.7D-01, 3.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.473896 7 Li s 1 -0.342000 1 Li s + 119 0.313805 7 Li s 2 -0.226466 1 Li s + 89 -0.190532 6 Li s 90 -0.126166 6 Li s + 60 0.058634 5 Li s 127 0.058423 7 Li s + 10 -0.042163 1 Li s 61 0.038826 5 Li s + + Vector 4 Occ=2.000000D+00 E=-2.102350D+00 + MO Center= 1.9D-01, -8.2D-01, 2.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.481166 6 Li s 1 -0.378457 1 Li s + 90 0.318619 6 Li s 2 -0.250607 1 Li s + 118 -0.076416 7 Li s 98 0.059318 6 Li s + 119 -0.050601 7 Li s 10 -0.046658 1 Li s + 115 -0.038244 6 Li dyy 117 -0.037047 6 Li dzz + + Vector 5 Occ=2.000000D+00 E=-3.639931D-01 + MO Center= 9.0D-07, 5.9D-07, 4.0D-07, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.234020 1 Li s 65 0.234019 5 Li s + 94 0.234019 6 Li s 123 0.234020 7 Li s + 32 0.168021 2 H s 42 0.168022 3 H s + 52 0.168022 4 H s 149 0.168022 8 H s + 31 0.146424 2 H s 41 0.146424 3 H s + + Vector 6 Occ=2.000000D+00 E=-2.881702D-01 + MO Center= 6.3D-01, 5.1D-01, 5.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 0.349161 8 H s 148 0.276483 8 H s + 10 0.198254 1 Li s 147 0.167940 8 H s + 52 -0.144142 4 H s 6 -0.127825 1 Li s + 51 -0.114139 4 H s 32 -0.106258 2 H s + 42 -0.098760 3 H s 31 -0.084141 2 H s + + Vector 7 Occ=2.000000D+00 E=-2.881702D-01 + MO Center= -6.8D-01, 3.0D-01, -4.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.333296 3 H s 41 0.263921 3 H s + 32 -0.190720 2 H s 98 0.189230 6 Li s + 40 0.160309 3 H s 31 -0.151021 2 H s + 52 -0.126562 4 H s 94 -0.122018 6 Li s + 69 -0.108279 5 Li s 51 -0.100218 4 H s + + Vector 8 Occ=2.000000D+00 E=-2.881702D-01 + MO Center= 4.9D-02, -8.2D-01, -6.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.293268 4 H s 32 0.274110 2 H s + 51 -0.232224 4 H s 31 0.217054 2 H s + 127 -0.166511 7 Li s 69 0.155626 5 Li s + 50 -0.141057 4 H s 30 0.131842 2 H s + 123 0.107364 7 Li s 65 -0.100351 5 Li s + + Vector 9 Occ=0.000000D+00 E=-3.968968D-02 + MO Center= 3.6D-06, 3.0D-06, 2.1D-06, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.462754 1 Li s 69 0.462794 5 Li s + 98 0.462772 6 Li s 127 0.462765 7 Li s + 33 -0.341574 2 H s 43 -0.341574 3 H s + 53 -0.341575 4 H s 150 -0.341576 8 H s + 14 0.088594 1 Li s 73 0.088592 5 Li s + + Vector 10 Occ=0.000000D+00 E=-2.849171D-02 + MO Center= 7.0D-01, 1.5D+00, -7.3D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.398066 2 H s 70 0.367241 5 Li px + 72 -0.363507 5 Li pz 69 -0.336251 5 Li s + 71 0.317017 5 Li py 128 0.261633 7 Li px + 130 -0.257903 7 Li pz 53 -0.243568 4 H s + 127 0.205720 7 Li s 11 0.152322 1 Li px + + Vector 11 Occ=0.000000D+00 E=-2.849170D-02 + MO Center= -1.1D-01, 4.7D-02, 1.2D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.349004 7 Li py 100 0.337327 6 Li py + 53 0.323712 4 H s 43 -0.306624 3 H s + 128 -0.276790 7 Li px 127 -0.273369 7 Li s + 99 -0.265118 6 Li px 98 0.258993 6 Li s + 130 0.226237 7 Li pz 12 0.218463 1 Li py + + Vector 12 Occ=0.000000D+00 E=-2.849170D-02 + MO Center= -5.9D-01, -1.5D+00, -4.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 -0.384352 8 H s 13 0.367816 1 Li pz + 11 0.348104 1 Li px 10 0.324598 1 Li s + 12 0.295745 1 Li py 101 0.290182 6 Li pz + 43 0.270769 3 H s 99 0.270474 6 Li px + 98 -0.228777 6 Li s 130 0.167078 7 Li pz + + Vector 13 Occ=0.000000D+00 E=-4.039085D-03 + MO Center= -1.3D-05, -8.6D-06, -1.1D-06, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.457347 1 Li py 75 -0.457324 5 Li py + 104 0.457326 6 Li py 133 -0.457344 7 Li py + 15 -0.359258 1 Li px 74 0.359250 5 Li px + 103 0.359248 6 Li px 132 -0.359247 7 Li px + 12 0.357044 1 Li py 71 -0.357060 5 Li py + + Vector 14 Occ=0.000000D+00 E=-4.039085D-03 + MO Center= -1.2D-05, -3.1D-06, -4.2D-06, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.471495 1 Li pz 76 0.471418 5 Li pz + 105 -0.471448 6 Li pz 134 -0.471463 7 Li pz + 13 0.368044 1 Li pz 72 0.368083 5 Li pz + 101 -0.368058 6 Li pz 130 -0.368074 7 Li pz + 15 -0.320688 1 Li px 74 0.320662 5 Li px + + Vector 15 Occ=0.000000D+00 E=-2.525364D-04 + MO Center= 5.1D-01, 4.8D-01, 2.1D+00, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.862658 1 Li s 69 -0.683006 5 Li s + 76 0.594343 5 Li pz 17 -0.539931 1 Li pz + 132 0.471852 7 Li px 104 0.461321 6 Li py + 103 0.340147 6 Li px 133 0.329610 7 Li py + 72 0.298273 5 Li pz 128 0.267833 7 Li px + + Vector 16 Occ=0.000000D+00 E=-2.525331D-04 + MO Center= 4.4D-01, -1.4D+00, -1.6D-01, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.764079 7 Li s 69 -0.645986 5 Li s + 75 -0.535378 5 Li py 133 0.499660 7 Li py + 15 0.480254 1 Li px 103 0.393728 6 Li px + 10 -0.390302 1 Li s 132 -0.366842 7 Li px + 105 -0.337592 6 Li pz 74 -0.280312 5 Li px + + Vector 17 Occ=0.000000D+00 E=-2.525284D-04 + MO Center= -9.5D-01, 9.0D-01, -2.0D+00, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.917666 6 Li s 134 -0.598533 7 Li pz + 127 -0.569161 7 Li s 74 -0.517153 5 Li px + 16 0.509851 1 Li py 105 0.492810 6 Li pz + 130 -0.308939 7 Li pz 103 0.296859 6 Li px + 70 -0.288769 5 Li px 12 0.286911 1 Li py + + Vector 18 Occ=0.000000D+00 E= 6.597890D-03 + MO Center= -1.0D-05, 3.6D-07, -1.7D-06, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.615988 1 Li px 16 0.615964 1 Li py + 17 0.615788 1 Li pz 74 -0.615842 5 Li px + 75 -0.615859 5 Li py 76 0.616037 5 Li pz + 103 -0.615985 6 Li px 104 0.615863 6 Li py + 105 -0.615891 6 Li pz 132 0.615836 7 Li px + + Vector 19 Occ=0.000000D+00 E= 1.528485D-02 + MO Center= -2.5D+00, -2.3D+00, -2.6D+00, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.574724 1 Li s 69 -1.333642 5 Li s + 127 -1.219194 7 Li s 17 -1.047513 1 Li pz + 15 -1.036037 1 Li px 98 -1.021702 6 Li s + 16 -1.016118 1 Li py 12 1.006360 1 Li py + 11 0.984354 1 Li px 13 0.971624 1 Li pz + + Vector 20 Occ=0.000000D+00 E= 1.528492D-02 + MO Center= 5.1D-01, 3.6D+00, -4.2D-01, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.083318 5 Li s 127 -2.711105 7 Li s + 75 1.062805 5 Li py 133 -1.005743 7 Li py + 72 0.976616 5 Li pz 70 -0.914499 5 Li px + 130 0.901454 7 Li pz 128 -0.839329 7 Li px + 74 0.833923 5 Li px 76 -0.777374 5 Li pz + + Vector 21 Occ=0.000000D+00 E= 1.528493D-02 + MO Center= 2.0D+00, -1.3D+00, 3.0D+00, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.398967 6 Li s 127 -1.993660 7 Li s + 69 -1.235605 5 Li s 105 1.070227 6 Li pz + 100 1.046302 6 Li py 103 0.993299 6 Li px + 99 -0.927477 6 Li px 104 -0.884106 6 Li py + 134 -0.854855 7 Li pz 101 -0.843005 6 Li pz + + Vector 22 Occ=0.000000D+00 E= 2.089420D-02 + MO Center= -4.3D-01, 2.3D-02, -2.3D-02, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.349618 1 Li px 132 -8.349644 7 Li px + 75 4.411638 5 Li py 133 -4.411610 7 Li py + 17 -4.384214 1 Li pz 76 4.384081 5 Li pz + 16 -3.965536 1 Li py 104 3.965409 6 Li py + 105 3.937942 6 Li pz 134 -3.937870 7 Li pz + + Vector 23 Occ=0.000000D+00 E= 2.089421D-02 + MO Center= 4.9D-02, -2.1D-01, -1.7D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 7.115768 1 Li py 104 -7.115536 6 Li py + 17 -6.828152 1 Li pz 76 6.828305 5 Li pz + 105 -4.279371 6 Li pz 134 4.279221 7 Li pz + 75 3.991817 5 Li py 133 -3.991985 7 Li py + 74 2.836237 5 Li px 103 -2.836445 6 Li px + + Vector 24 Occ=0.000000D+00 E= 2.089422D-02 + MO Center= 3.8D-01, 1.9D-01, 2.0D-01, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.859364 5 Li px 103 -7.859428 6 Li px + 105 5.999683 6 Li pz 134 -5.999741 7 Li pz + 75 -5.866714 5 Li py 133 5.866724 7 Li py + 17 -1.992709 1 Li pz 76 1.992700 5 Li pz + 16 1.859817 1 Li py 104 -1.859744 6 Li py + + Vector 25 Occ=0.000000D+00 E= 2.478835D-02 + MO Center= 3.1D-06, -7.3D-06, 1.4D-07, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.118790 1 Li py 75 -1.118836 5 Li py + 104 1.118840 6 Li py 133 -1.118791 7 Li py + 15 -0.843013 1 Li px 74 0.842988 5 Li px + 103 0.843014 6 Li px 132 -0.843000 7 Li px + 12 -0.502212 1 Li py 71 0.502223 5 Li py + + Vector 26 Occ=0.000000D+00 E= 2.478836D-02 + MO Center= 3.5D-05, 4.4D-05, -2.7D-06, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.132532 1 Li pz 76 1.132782 5 Li pz + 105 -1.132668 6 Li pz 134 -1.132644 7 Li pz + 15 -0.805132 1 Li px 74 0.805238 5 Li px + 103 0.805136 6 Li px 132 -0.805243 7 Li px + 13 -0.508470 1 Li pz 72 -0.508424 5 Li pz + + Vector 27 Occ=0.000000D+00 E= 2.590628D-02 + MO Center= -1.9D-05, -1.6D-05, 4.1D-07, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.393138 1 Li px 16 1.392236 1 Li py + 17 1.392873 1 Li pz 74 -1.392870 5 Li px + 75 -1.392732 5 Li py 76 1.392601 5 Li pz + 103 -1.392603 6 Li px 104 1.393239 6 Li py + 105 -1.392366 6 Li pz 132 1.392350 7 Li px + + Vector 28 Occ=0.000000D+00 E= 3.477817D-02 + MO Center= -2.1D+00, 1.1D+00, -9.7D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.058593 6 Li s 69 -3.708283 5 Li s + 43 -2.924763 3 H s 33 1.789965 2 H s + 130 -1.575167 7 Li pz 12 1.469001 1 Li py + 10 -1.440642 1 Li s 13 -1.363480 1 Li pz + 129 1.257298 7 Li py 72 -1.159370 5 Li pz + + Vector 29 Occ=0.000000D+00 E= 3.477825D-02 + MO Center= -2.0D-02, -4.0D-02, 1.9D+00, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.930394 5 Li s 10 4.861200 1 Li s + 33 2.380457 2 H s 150 -2.346900 8 H s + 99 1.751823 6 Li px 128 1.745502 7 Li px + 127 1.678411 7 Li s 98 -1.609453 6 Li s + 11 1.458975 1 Li px 70 1.452745 5 Li px + + Vector 30 Occ=0.000000D+00 E= 3.477833D-02 + MO Center= 2.1D+00, -1.0D+00, -9.3D-01, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 6.029463 7 Li s 10 -3.781296 1 Li s + 53 -2.911544 4 H s 150 1.826068 8 H s + 101 -1.578998 6 Li pz 71 -1.469293 5 Li py + 69 -1.398457 5 Li s 72 -1.376519 5 Li pz + 100 -1.266757 6 Li py 13 -1.161762 1 Li pz + + Vector 31 Occ=0.000000D+00 E= 5.231211D-02 + MO Center= -1.8D-01, 4.0D-01, -1.5D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 6.777590 5 Li py 133 -6.777759 7 Li py + 15 5.127333 1 Li px 132 -5.127120 7 Li px + 17 -4.463100 1 Li pz 76 4.463096 5 Li pz + 71 -3.558158 5 Li py 129 3.560447 7 Li py + 11 -2.692498 1 Li px 128 2.689594 7 Li px + + Vector 32 Occ=0.000000D+00 E= 5.231211D-02 + MO Center= -4.2D-02, -2.2D-02, 3.6D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 6.779103 6 Li pz 134 -6.779308 7 Li pz + 15 4.687733 1 Li px 132 -4.687547 7 Li px + 74 4.148324 5 Li px 103 -4.148260 6 Li px + 101 -3.558666 6 Li pz 130 3.561083 7 Li pz + 16 -2.630883 1 Li py 104 2.630904 6 Li py + + Vector 33 Occ=0.000000D+00 E= 5.231212D-02 + MO Center= 2.2D-01, -3.7D-01, -2.1D-01, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 6.555151 1 Li py 104 -6.555020 6 Li py + 74 5.269653 5 Li px 103 -5.269671 6 Li px + 17 -5.116900 1 Li pz 76 5.116786 5 Li pz + 12 -3.442214 1 Li py 100 3.439534 6 Li py + 70 -2.767186 5 Li px 99 2.768236 6 Li px + + Vector 34 Occ=0.000000D+00 E= 5.425135D-02 + MO Center= 2.1D-03, -8.2D-04, -2.4D-04, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.961072 2 H s 43 5.960357 3 H s + 53 5.964113 4 H s 150 5.962782 8 H s + 10 -4.437974 1 Li s 69 -4.449881 5 Li s + 98 -4.455003 6 Li s 127 -4.428777 7 Li s + 11 -2.289583 1 Li px 12 -2.291181 1 Li py + + Vector 35 Occ=0.000000D+00 E= 5.609109D-02 + MO Center= 1.3D+00, 3.0D-02, -3.0D-02, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 28.696598 5 Li s 98 -28.032601 6 Li s + 71 -5.945804 5 Li py 72 5.938249 5 Li pz + 100 -5.834003 6 Li py 101 5.826062 6 Li pz + 70 -4.852813 5 Li px 99 4.688748 6 Li px + 33 4.350993 2 H s 43 -4.251221 3 H s + + Vector 36 Occ=0.000000D+00 E= 5.609276D-02 + MO Center= -1.6D-01, -6.2D-01, -5.6D-01, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 28.713704 1 Li s 98 -19.260087 6 Li s + 69 -18.313423 5 Li s 127 8.865153 7 Li s + 11 6.305970 1 Li px 13 5.239753 1 Li pz + 12 5.202602 1 Li py 99 4.715078 6 Li px + 70 4.556041 5 Li px 150 4.352233 8 H s + + Vector 37 Occ=0.000000D+00 E= 5.609539D-02 + MO Center= -1.1D+00, 5.9D-01, 5.9D-01, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 33.591229 7 Li s 10 -19.554120 1 Li s + 98 -7.090075 6 Li s 69 -6.942556 5 Li s + 129 -6.697445 7 Li py 130 -6.691590 7 Li pz + 128 6.204051 7 Li px 53 5.092611 4 H s + 12 -4.334733 1 Li py 13 -4.329487 1 Li pz + + Vector 38 Occ=0.000000D+00 E= 8.180715D-02 + MO Center= 1.2D+00, 5.1D-02, -5.1D-02, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.556648 5 Li s 98 -11.094264 6 Li s + 33 3.679668 2 H s 43 -3.532400 3 H s + 65 2.114351 5 Li s 94 -2.029797 6 Li s + 67 -1.867652 5 Li py 68 1.868641 5 Li pz + 96 -1.800286 6 Li py 97 1.801257 6 Li pz + + Vector 39 Occ=0.000000D+00 E= 8.180782D-02 + MO Center= -3.6D-02, 2.5D-01, 3.5D-01, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 9.831958 7 Li s 98 -8.217668 6 Li s + 69 -7.562478 5 Li s 10 5.946850 1 Li s + 53 3.131459 4 H s 43 -2.616203 3 H s + 33 -2.407697 2 H s 150 1.894157 8 H s + 123 1.798617 7 Li s 124 1.689240 7 Li px + + Vector 40 Occ=0.000000D+00 E= 8.180855D-02 + MO Center= -1.2D+00, -3.0D-01, -3.0D-01, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.535930 1 Li s 127 -9.789187 7 Li s + 150 3.992524 8 H s 53 -3.117479 4 H s + 6 2.292923 1 Li s 8 2.007265 1 Li py + 9 2.008147 1 Li pz 7 1.870767 1 Li px + 123 -1.790516 7 Li s 125 1.607161 7 Li py + + Vector 41 Occ=0.000000D+00 E= 8.895157D-02 + MO Center= -1.2D-05, -4.6D-06, 1.2D-06, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.931838 1 Li py 71 -0.931823 5 Li py + 100 0.931825 6 Li py 129 -0.931838 7 Li py + 11 -0.652644 1 Li px 70 0.652643 5 Li px + 99 0.652640 6 Li px 128 -0.652646 7 Li px + 16 -0.601633 1 Li py 75 0.601634 5 Li py + + Vector 42 Occ=0.000000D+00 E= 8.895157D-02 + MO Center= -8.3D-06, 2.8D-06, -1.7D-06, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.914801 1 Li pz 72 0.914793 5 Li pz + 101 -0.914788 6 Li pz 130 -0.914804 7 Li pz + 11 -0.699183 1 Li px 70 0.699180 5 Li px + 99 0.699189 6 Li px 128 -0.699177 7 Li px + 17 -0.590636 1 Li pz 76 -0.590635 5 Li pz + + Vector 43 Occ=0.000000D+00 E= 1.050562D-01 + MO Center= 1.1D-04, -8.9D-06, 1.6D-05, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.556244 1 Li s 69 5.558115 5 Li s + 98 5.558507 6 Li s 127 5.556523 7 Li s + 33 -4.315686 2 H s 43 -4.315811 3 H s + 53 -4.315057 4 H s 150 -4.314993 8 H s + 15 -1.112584 1 Li px 16 -1.112640 1 Li py + + Vector 44 Occ=0.000000D+00 E= 1.148585D-01 + MO Center= -6.8D-01, 2.6D-01, -2.5D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 32.417060 6 Li s 69 -22.111844 5 Li s + 43 -7.734009 3 H s 10 -5.747141 1 Li s + 101 -5.428875 6 Li pz 100 5.303552 6 Li py + 33 5.273841 2 H s 72 -4.633486 5 Li pz + 127 -4.555038 7 Li s 71 4.508212 5 Li py + + Vector 45 Occ=0.000000D+00 E= 1.148611D-01 + MO Center= -2.7D-02, -8.4D-02, 4.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.259767 5 Li s 10 -23.819188 1 Li s + 127 -14.135539 7 Li s 98 11.703421 6 Li s + 33 -6.266540 2 H s 70 -6.015376 5 Li px + 11 -5.826122 1 Li px 150 5.678746 8 H s + 128 -5.079075 7 Li px 99 -4.892554 6 Li px + + Vector 46 Occ=0.000000D+00 E= 1.148634D-01 + MO Center= 7.0D-01, -1.8D-01, -1.7D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 31.219876 7 Li s 10 -24.390499 1 Li s + 53 -7.445067 4 H s 150 5.818523 8 H s + 130 -5.402100 7 Li pz 129 -5.258563 7 Li py + 13 -4.875623 1 Li pz 12 -4.732159 1 Li py + 69 -4.099540 5 Li s 123 3.846093 7 Li s + + Vector 47 Occ=0.000000D+00 E= 1.216872D-01 + MO Center= 2.8D-04, -7.7D-05, -3.4D-05, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 16.467655 2 H s 43 16.467390 3 H s + 53 16.469851 4 H s 150 16.469221 8 H s + 10 -11.494970 1 Li s 69 -11.486358 5 Li s + 98 -11.485231 6 Li s 127 -11.497936 7 Li s + 11 -3.484291 1 Li px 12 -3.483090 1 Li py + + Vector 48 Occ=0.000000D+00 E= 1.562711D-01 + MO Center= -3.2D-01, 2.9D-01, -1.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.026182 1 Li px 128 -3.026421 7 Li px + 71 2.903325 5 Li py 129 -2.903174 7 Li py + 15 -2.643605 1 Li px 132 2.643632 7 Li px + 75 -2.536129 5 Li py 133 2.536111 7 Li py + 7 -2.523044 1 Li px 124 2.523238 7 Li px + + Vector 49 Occ=0.000000D+00 E= 1.562711D-01 + MO Center= 1.1D-02, 1.2D-02, 4.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 3.447953 6 Li pz 130 -3.447852 7 Li pz + 105 -3.011905 6 Li pz 134 3.011896 7 Li pz + 97 -2.874678 6 Li pz 126 2.874603 7 Li pz + 71 -1.825551 5 Li py 129 1.825656 7 Li py + 12 -1.734814 1 Li py 100 1.734865 6 Li py + + Vector 50 Occ=0.000000D+00 E= 1.562711D-01 + MO Center= 3.1D-01, -3.0D-01, -2.4D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.936444 5 Li px 99 -2.936182 6 Li px + 12 2.895713 1 Li py 100 -2.896026 6 Li py + 13 -2.557851 1 Li pz 72 2.557797 5 Li pz + 74 -2.565005 5 Li px 103 2.564971 6 Li px + 16 -2.529663 1 Li py 104 2.529701 6 Li py + + Vector 51 Occ=0.000000D+00 E= 1.591816D-01 + MO Center= -5.0D-01, 2.0D-01, -2.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.406978 6 Li s 69 -4.247099 5 Li s + 94 3.758566 6 Li s 42 -2.819309 3 H s + 43 2.590627 3 H s 65 -2.491367 5 Li s + 32 1.868842 2 H s 96 1.835206 6 Li py + 67 1.799814 5 Li py 125 1.751184 7 Li py + + Vector 52 Occ=0.000000D+00 E= 1.591820D-01 + MO Center= -1.1D-02, -3.7D-01, 2.8D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.182202 5 Li s 127 -4.966358 7 Li s + 65 3.039569 5 Li s 123 -2.912692 7 Li s + 66 -2.375219 5 Li px 124 -2.371626 7 Li px + 10 -2.341206 1 Li s 7 -2.328807 1 Li px + 95 -2.325204 6 Li px 32 -2.280060 2 H s + + Vector 53 Occ=0.000000D+00 E= 1.591823D-01 + MO Center= 5.1D-01, 1.7D-01, 1.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.315079 1 Li s 127 -4.456506 7 Li s + 6 3.703010 1 Li s 149 -2.777998 8 H s + 123 -2.613298 7 Li s 150 2.552351 8 H s + 52 1.960430 4 H s 8 1.848558 1 Li py + 125 1.818042 7 Li py 53 -1.801298 4 H s + + Vector 54 Occ=0.000000D+00 E= 1.878401D-01 + MO Center= 1.0D+00, 7.0D-02, -7.0D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.933596 5 Li s 98 -13.918745 6 Li s + 65 -9.353411 5 Li s 94 8.717927 6 Li s + 67 4.745074 5 Li py 68 -4.733471 5 Li pz + 96 4.521235 6 Li py 97 -4.509633 6 Li pz + 71 -3.527271 5 Li py 72 3.522468 5 Li pz + + Vector 55 Occ=0.000000D+00 E= 1.878407D-01 + MO Center= -2.9D-02, -3.1D-01, -1.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.588065 1 Li s 98 -10.757353 6 Li s + 69 -9.323530 5 Li s 6 -7.884973 1 Li s + 127 7.492543 7 Li s 94 6.737430 6 Li s + 65 5.840064 5 Li s 7 -4.788371 1 Li px + 123 -4.692538 7 Li s 95 -4.384190 6 Li px + + Vector 56 Occ=0.000000D+00 E= 1.878414D-01 + MO Center= -9.7D-01, 2.4D-01, 2.5D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 16.019516 7 Li s 10 -12.414978 1 Li s + 123 -10.033392 7 Li s 6 7.776290 1 Li s + 125 4.964834 7 Li py 126 4.950887 7 Li pz + 8 4.169827 1 Li py 9 4.155889 1 Li pz + 124 -3.894872 7 Li px 129 -3.732102 7 Li py + + Vector 57 Occ=0.000000D+00 E= 2.545900D-01 + MO Center= -2.3D-06, -2.0D-06, -2.5D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.349535 2 H s 43 5.349536 3 H s + 53 5.349534 4 H s 150 5.349563 8 H s + 10 -3.821045 1 Li s 69 -3.821080 5 Li s + 98 -3.821096 6 Li s 127 -3.821206 7 Li s + 6 -0.543526 1 Li s 65 -0.543829 5 Li s + + Vector 58 Occ=0.000000D+00 E= 2.765246D-01 + MO Center= -1.3D-05, 3.6D-06, 3.2D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.884240 2 H s 43 8.884230 3 H s + 53 8.884264 4 H s 150 8.884283 8 H s + 10 -5.991067 1 Li s 69 -5.991391 5 Li s + 98 -5.991393 6 Li s 127 -5.991364 7 Li s + 32 -4.026832 2 H s 42 -4.026843 3 H s + + Vector 59 Occ=0.000000D+00 E= 2.909672D-01 + MO Center= 5.3D-01, -3.0D-02, 3.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -11.441772 6 Li s 65 10.807282 5 Li s + 98 -6.101349 6 Li s 69 5.762824 5 Li s + 96 -5.266958 6 Li py 97 5.257669 6 Li pz + 67 -5.008743 5 Li py 68 5.000037 5 Li pz + 95 4.685295 6 Li px 66 -4.357703 5 Li px + + Vector 60 Occ=0.000000D+00 E= 2.909688D-01 + MO Center= -5.2D-02, 2.5D-01, 2.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.964783 7 Li s 65 -7.918883 5 Li s + 94 -7.016100 6 Li s 127 5.847604 7 Li s + 124 5.278137 7 Li px 126 -4.673736 7 Li pz + 125 -4.623859 7 Li py 69 -4.222761 5 Li s + 66 4.039971 5 Li px 6 3.970196 1 Li s + + Vector 61 Occ=0.000000D+00 E= 2.909710D-01 + MO Center= -4.8D-01, -2.2D-01, -2.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.043127 1 Li s 123 -8.096681 7 Li s + 10 6.955977 1 Li s 8 5.885882 1 Li py + 9 5.879051 1 Li pz 7 5.573542 1 Li px + 127 -4.317879 7 Li s 125 3.875764 7 Li py + 126 3.868548 7 Li pz 149 3.225763 8 H s + + Vector 62 Occ=0.000000D+00 E= 2.913252D-01 + MO Center= -7.6D-05, -1.2D-05, -8.0D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.868445 1 Li dxy 84 0.867569 5 Li dxy + 113 -0.867961 6 Li dxy 142 -0.868037 7 Li dxy + 28 -0.745467 1 Li dyz 87 0.745777 5 Li dyz + 116 0.745341 6 Li dyz 145 -0.745836 7 Li dyz + 9 0.647990 1 Li pz 68 0.646134 5 Li pz + + Vector 63 Occ=0.000000D+00 E= 2.913252D-01 + MO Center= -8.7D-05, -5.4D-05, -5.2D-05, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.932386 1 Li dxz 85 -0.931576 5 Li dxz + 114 0.930902 6 Li dxz 143 -0.931605 7 Li dxz + 8 0.695693 1 Li py 67 -0.694878 5 Li py + 96 0.692630 6 Li py 125 -0.694951 7 Li py + 28 -0.571659 1 Li dyz 87 0.571235 5 Li dyz + + Vector 64 Occ=0.000000D+00 E= 3.003621D-01 + MO Center= 2.0D-01, 2.6D-01, 1.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 1.114522 5 Li dyy 144 -1.114520 7 Li dyy + 83 -0.999653 5 Li dxx 112 0.999659 6 Li dxx + 67 -0.889321 5 Li py 125 0.889291 7 Li py + 117 -0.826171 6 Li dzz 146 0.826167 7 Li dzz + 66 0.797546 5 Li px 95 -0.797662 6 Li px + + Vector 65 Occ=0.000000D+00 E= 3.003621D-01 + MO Center= 3.5D-02, -3.1D-02, -3.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.229645 1 Li dzz 88 -1.229644 5 Li dzz + 9 0.981107 1 Li pz 68 -0.981168 5 Li pz + 83 0.713988 5 Li dxx 112 -0.713985 6 Li dxx + 27 -0.639896 1 Li dyy 115 0.639900 6 Li dyy + 24 -0.589747 1 Li dxx 141 0.589756 7 Li dxx + + Vector 66 Occ=0.000000D+00 E= 3.003621D-01 + MO Center= -2.3D-01, -2.3D-01, 1.8D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.046082 1 Li dxx 27 -1.041949 1 Li dyy + 115 1.041945 6 Li dyy 141 -1.046085 7 Li dxx + 117 -0.914975 6 Li dzz 146 0.914972 7 Li dzz + 7 0.834660 1 Li px 8 -0.831374 1 Li py + 96 0.831335 6 Li py 124 -0.834656 7 Li px + + Vector 67 Occ=0.000000D+00 E= 3.448606D-01 + MO Center= -5.2D-01, -8.8D-02, 8.6D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 6.366808 1 Li px 124 -6.366802 7 Li px + 8 -3.761543 1 Li py 96 3.761658 6 Li py + 97 3.668478 6 Li pz 126 -3.668403 7 Li pz + 28 -3.343142 1 Li dyz 145 3.343002 7 Li dyz + 11 -3.116555 1 Li px 128 3.116532 7 Li px + + Vector 68 Occ=0.000000D+00 E= 3.448607D-01 + MO Center= 3.4D-02, 2.7D-01, 1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 5.562955 5 Li py 125 -5.563021 7 Li py + 97 -4.865753 6 Li pz 126 4.865835 7 Li pz + 9 -3.793665 1 Li pz 68 3.793715 5 Li pz + 8 3.096490 1 Li py 96 -3.096515 6 Li py + 85 -2.921086 5 Li dxz 143 2.921069 7 Li dxz + + Vector 69 Occ=0.000000D+00 E= 3.448607D-01 + MO Center= 4.9D-01, -1.9D-01, -2.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 6.162062 5 Li px 95 -6.161969 6 Li px + 9 -4.464361 1 Li pz 68 4.464464 5 Li pz + 8 4.167899 1 Li py 96 -4.168037 6 Li py + 87 -3.235568 5 Li dyz 116 3.235779 6 Li dyz + 70 -3.016341 5 Li px 99 3.016274 6 Li px + + Vector 70 Occ=0.000000D+00 E= 3.612129D-01 + MO Center= 3.1D-01, -6.8D-02, 7.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 10.232387 6 Li s 69 -8.135592 5 Li s + 94 5.239956 6 Li s 42 -4.620781 3 H s + 65 -4.166195 5 Li s 32 3.673822 2 H s + 96 3.194664 6 Li py 97 -3.099605 6 Li pz + 67 2.973710 5 Li py 68 -2.878351 5 Li pz + + Vector 71 Occ=0.000000D+00 E= 3.612142D-01 + MO Center= -1.2D-02, 1.8D-01, 4.0D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 8.642976 7 Li s 69 -7.763662 5 Li s + 98 -4.788508 6 Li s 123 4.425984 7 Li s + 65 -3.975770 5 Li s 10 3.909753 1 Li s + 52 -3.902950 4 H s 124 3.737971 7 Li px + 66 3.645199 5 Li px 32 3.505912 2 H s + + Vector 72 Occ=0.000000D+00 E= 3.612157D-01 + MO Center= -2.9D-01, -1.1D-01, -1.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.673151 1 Li s 127 -7.321928 7 Li s + 6 5.465854 1 Li s 149 -4.819931 8 H s + 123 -3.749590 7 Li s 52 3.306591 4 H s + 8 3.191451 1 Li py 9 3.112380 1 Li pz + 125 2.837816 7 Li py 126 2.759100 7 Li pz + + Vector 73 Occ=0.000000D+00 E= 3.776221D-01 + MO Center= -8.3D-06, -4.3D-06, -7.8D-08, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.246780 1 Li dyy 86 1.246749 5 Li dyy + 115 1.246761 6 Li dyy 144 1.246744 7 Li dyy + 24 -0.828650 1 Li dxx 83 -0.828604 5 Li dxx + 112 -0.828619 6 Li dxx 141 -0.828656 7 Li dxx + 8 0.625262 1 Li py 67 -0.625244 5 Li py + + Vector 74 Occ=0.000000D+00 E= 3.776221D-01 + MO Center= -1.8D-06, 7.0D-07, 3.2D-07, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.198198 1 Li dzz 88 1.198247 5 Li dzz + 117 1.198218 6 Li dzz 146 1.198248 7 Li dzz + 24 -0.961231 1 Li dxx 83 -0.961199 5 Li dxx + 112 -0.961245 6 Li dxx 141 -0.961211 7 Li dxx + 9 0.600861 1 Li pz 68 0.600928 5 Li pz + + Vector 75 Occ=0.000000D+00 E= 3.939819D-01 + MO Center= -7.0D-01, -2.3D-01, 2.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 10.168035 2 H s 69 9.448805 5 Li s + 42 -7.339498 3 H s 98 -6.820362 6 Li s + 33 -3.574873 2 H s 95 3.176275 6 Li px + 125 2.840553 7 Li py 9 -2.820663 1 Li pz + 43 2.580459 3 H s 66 -2.576817 5 Li px + + Vector 76 Occ=0.000000D+00 E= 3.939828D-01 + MO Center= -1.4D-02, 4.8D-02, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 8.089787 3 H s 52 -7.659210 4 H s + 98 7.518070 6 Li s 127 -7.118206 7 Li s + 149 -4.522914 8 H s 10 -4.203406 1 Li s + 32 4.092276 2 H s 69 3.803202 5 Li s + 43 -2.844202 3 H s 53 2.693032 4 H s + + Vector 77 Occ=0.000000D+00 E= 3.939836D-01 + MO Center= 7.1D-01, 1.8D-01, 1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 9.948752 8 H s 10 9.246650 1 Li s + 52 -7.733482 4 H s 127 -7.187769 7 Li s + 150 -3.498063 8 H s 124 -3.140023 7 Li px + 96 -2.764313 6 Li py 68 -2.742580 5 Li pz + 53 2.719123 4 H s 7 2.670594 1 Li px + + Vector 78 Occ=0.000000D+00 E= 4.366875D-01 + MO Center= 8.8D-07, 3.9D-06, -5.5D-06, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.152037 1 Li s 65 3.152060 5 Li s + 94 3.152027 6 Li s 123 3.152034 7 Li s + 24 -1.532839 1 Li dxx 27 -1.532838 1 Li dyy + 29 -1.532842 1 Li dzz 83 -1.532845 5 Li dxx + 86 -1.532841 5 Li dyy 88 -1.532843 5 Li dzz + + Vector 79 Occ=0.000000D+00 E= 4.556487D-01 + MO Center= 1.5D-06, 3.5D-06, -2.4D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.493287 1 Li pz 68 1.493307 5 Li pz + 97 -1.493302 6 Li pz 126 -1.493293 7 Li pz + 29 1.247868 1 Li dzz 88 1.247887 5 Li dzz + 117 1.247868 6 Li dzz 146 1.247877 7 Li dzz + 7 -1.144905 1 Li px 66 1.144904 5 Li px + + Vector 80 Occ=0.000000D+00 E= 4.556487D-01 + MO Center= 6.9D-07, -2.8D-06, 1.6D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.523155 1 Li py 67 -1.523166 5 Li py + 96 1.523183 6 Li py 125 -1.523157 7 Li py + 27 1.272831 1 Li dyy 86 1.272836 5 Li dyy + 115 1.272835 6 Li dyy 144 1.272836 7 Li dyy + 7 -1.063305 1 Li px 66 1.063304 5 Li px + + Vector 81 Occ=0.000000D+00 E= 4.836318D-01 + MO Center= -6.2D-02, 4.7D-02, -7.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.698472 6 Li s 98 2.117733 6 Li s + 123 -2.104838 7 Li s 65 -1.766553 5 Li s + 8 1.634109 1 Li py 67 1.480977 5 Li py + 125 1.461002 7 Li py 26 -1.320355 1 Li dxz + 66 -1.304879 5 Li px 96 1.307868 6 Li py + + Vector 82 Occ=0.000000D+00 E= 4.836320D-01 + MO Center= 8.1D-04, -9.3D-02, -7.0D-04, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -3.899937 7 Li s 65 3.868627 5 Li s + 127 -1.757964 7 Li s 69 1.743878 5 Li s + 9 1.680648 1 Li pz 97 1.682516 6 Li pz + 7 -1.500448 1 Li px 95 -1.498612 6 Li px + 68 1.468514 5 Li pz 126 1.466655 7 Li pz + + Vector 83 Occ=0.000000D+00 E= 4.836321D-01 + MO Center= 6.1D-02, 4.6D-02, 7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.687600 1 Li s 65 -2.155546 5 Li s + 10 2.113099 1 Li s 123 -1.758848 7 Li s + 96 1.648546 6 Li py 125 1.499033 7 Li py + 67 1.475628 5 Li py 8 1.326112 1 Li py + 114 -1.329637 6 Li dxz 124 1.303136 7 Li px + + Vector 84 Occ=0.000000D+00 E= 5.227492D-01 + MO Center= 5.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 10.476456 5 Li s 98 -7.204261 6 Li s + 32 -5.447029 2 H s 42 3.745753 3 H s + 66 3.594144 5 Li px 67 3.533296 5 Li py + 68 -3.525401 5 Li pz 83 -3.171928 5 Li dxx + 33 2.924205 2 H s 86 -2.900391 5 Li dyy + + Vector 85 Occ=0.000000D+00 E= 5.227496D-01 + MO Center= -1.6D-03, 4.1D-03, 3.8D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -8.397022 7 Li s 98 8.346459 6 Li s + 52 4.365849 4 H s 42 -4.339594 3 H s + 69 3.703904 5 Li s 10 -3.653309 1 Li s + 126 -2.910669 7 Li pz 97 2.894320 6 Li pz + 125 -2.856641 7 Li py 96 -2.839130 6 Li py + + Vector 86 Occ=0.000000D+00 E= 5.227501D-01 + MO Center= -5.2D-01, -2.0D-01, -1.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.506823 1 Li s 127 -7.142528 7 Li s + 149 -5.463004 8 H s 52 3.713713 4 H s + 7 -3.603724 1 Li px 8 -3.543523 1 Li py + 9 -3.536916 1 Li pz 24 -3.176889 1 Li dxx + 150 2.932907 8 H s 27 -2.908080 1 Li dyy + + Vector 87 Occ=0.000000D+00 E= 5.678320D-01 + MO Center= -3.5D-01, -1.7D-01, 1.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.834261 2 H s 33 3.190032 2 H s + 95 2.586614 6 Li px 42 -2.387851 3 H s + 66 -2.390277 5 Li px 112 -2.364256 6 Li dxx + 83 2.099318 5 Li dxx 125 2.073159 7 Li py + 9 -1.994517 1 Li pz 43 -1.986684 3 H s + + Vector 88 Occ=0.000000D+00 E= 5.678326D-01 + MO Center= -1.3D-02, 3.0D-02, -2.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.143515 3 H s 52 -2.945262 4 H s + 43 2.615182 3 H s 53 -2.450435 4 H s + 126 2.448565 7 Li pz 97 -2.421656 6 Li pz + 146 -2.202089 7 Li dzz 117 2.165785 6 Li dzz + 8 -1.903497 1 Li py 27 -1.763645 1 Li dyy + + Vector 89 Occ=0.000000D+00 E= 5.678331D-01 + MO Center= 3.6D-01, 1.4D-01, 1.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 3.747464 8 H s 150 3.117667 8 H s + 124 -2.614239 7 Li px 52 -2.593413 4 H s + 7 2.457611 1 Li px 141 -2.380029 7 Li dxx + 24 2.168640 1 Li dxx 53 -2.157550 4 H s + 96 -1.993659 6 Li py 68 -1.895637 5 Li pz + + Vector 90 Occ=0.000000D+00 E= 5.920033D-01 + MO Center= -1.2D-05, 4.0D-07, 1.7D-06, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.885049 2 H s 43 8.885043 3 H s + 53 8.885007 4 H s 150 8.885018 8 H s + 10 -5.936567 1 Li s 69 -5.936517 5 Li s + 98 -5.936513 6 Li s 127 -5.936689 7 Li s + 32 -4.490547 2 H s 42 -4.490555 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.948669D-01 + MO Center= 3.1D-01, 1.2D-01, 1.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 3.884867 5 Li px 95 -3.884651 6 Li px + 97 3.061318 6 Li pz 126 -3.061132 7 Li pz + 87 -2.857761 5 Li dyz 116 2.857765 6 Li dyz + 67 -2.515774 5 Li py 125 2.515916 7 Li py + 113 -2.251978 6 Li dxy 142 2.251989 7 Li dxy + + Vector 92 Occ=0.000000D+00 E= 5.948669D-01 + MO Center= 3.1D-02, -1.6D-01, -1.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.440751 1 Li py 96 -3.440950 6 Li py + 9 -3.315609 1 Li pz 68 3.315415 5 Li pz + 26 -2.531229 1 Li dxz 114 2.531204 6 Li dxz + 25 2.439013 1 Li dxy 84 -2.439023 5 Li dxy + 97 -2.217868 6 Li pz 126 2.218016 7 Li pz + + Vector 93 Occ=0.000000D+00 E= 5.948669D-01 + MO Center= -3.4D-01, 3.8D-02, -3.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.062855 1 Li px 124 -4.062984 7 Li px + 28 -2.988850 1 Li dyz 145 2.988879 7 Li dyz + 67 2.472391 5 Li py 125 -2.472273 7 Li py + 8 -2.074413 1 Li py 96 2.074362 6 Li py + 9 -1.988552 1 Li pz 68 1.988471 5 Li pz + + Vector 94 Occ=0.000000D+00 E= 6.659709D-01 + MO Center= 6.5D-01, -7.5D-02, 7.8D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.636030 6 Li s 65 -9.449077 5 Li s + 96 5.650912 6 Li py 97 -5.603684 6 Li pz + 67 5.183797 5 Li py 68 -5.136578 5 Li pz + 95 -4.356071 6 Li px 66 3.548194 5 Li px + 116 -2.582239 6 Li dyz 87 2.489363 5 Li dyz + + Vector 95 Occ=0.000000D+00 E= 6.659729D-01 + MO Center= -6.2D-02, 3.5D-01, 2.1D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 9.950552 7 Li s 65 -7.573395 5 Li s + 94 -5.877835 6 Li s 124 5.846842 7 Li px + 66 4.911331 5 Li px 126 -4.500547 7 Li pz + 95 4.244289 6 Li px 125 -4.257184 7 Li py + 68 -3.565098 5 Li pz 6 3.500774 1 Li s + + Vector 96 Occ=0.000000D+00 E= 6.659757D-01 + MO Center= -5.9D-01, -2.8D-01, -2.8D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.829928 1 Li s 123 -7.265988 7 Li s + 8 6.042484 1 Li py 9 6.009920 1 Li pz + 7 5.310682 1 Li px 125 4.246376 7 Li py + 126 4.213908 7 Li pz 28 2.589520 1 Li dyz + 65 -2.395138 5 Li s 67 2.329500 5 Li py + + Vector 97 Occ=0.000000D+00 E= 9.579139D-01 + MO Center= -2.0D-02, -2.1D-02, -1.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.139483 5 Li py 125 1.139502 7 Li py + 66 1.107942 5 Li px 95 -1.107955 6 Li px + 97 0.957612 6 Li pz 126 -0.957609 7 Li pz + 86 0.770885 5 Li dyy 144 -0.770906 7 Li dyy + 83 -0.749560 5 Li dxx 112 0.749551 6 Li dxx + + Vector 98 Occ=0.000000D+00 E= 9.579139D-01 + MO Center= -8.2D-03, 1.5D-02, 2.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.203229 1 Li pz 68 -1.203213 5 Li pz + 8 -1.075539 1 Li py 96 1.075543 6 Li py + 29 0.814026 1 Li dzz 88 -0.813995 5 Li dzz + 27 -0.727621 1 Li dyy 115 0.727645 6 Li dyy + 66 -0.717772 5 Li px 95 0.717765 6 Li px + + Vector 99 Occ=0.000000D+00 E= 9.579140D-01 + MO Center= 2.8D-02, 5.8D-03, -6.7D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.304005 1 Li px 124 -1.304028 7 Li px + 24 0.882175 1 Li dxx 141 -0.882232 7 Li dxx + 97 0.839549 6 Li pz 126 -0.839519 7 Li pz + 8 -0.755307 1 Li py 96 0.755258 6 Li py + 117 -0.567997 6 Li dzz 146 0.567936 7 Li dzz + + Vector 100 Occ=0.000000D+00 E= 9.634515D-01 + MO Center= -1.9D-06, -8.6D-07, 2.7D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.654089 1 Li s 65 3.654142 5 Li s + 94 3.654131 6 Li s 123 3.654117 7 Li s + 24 -1.528585 1 Li dxx 27 -1.528563 1 Li dyy + 29 -1.528547 1 Li dzz 83 -1.528550 5 Li dxx + 86 -1.528557 5 Li dyy 88 -1.528579 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.928718D-01 + MO Center= -2.2D-01, -2.6D-02, 2.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.433419 5 Li s 32 4.823156 2 H s + 98 -4.823528 6 Li s 42 -4.281745 3 H s + 65 2.668930 5 Li s 94 -2.369343 6 Li s + 66 -1.486179 5 Li px 95 1.487576 6 Li px + 33 -1.373408 2 H s 43 1.219248 3 H s + + Vector 102 Occ=0.000000D+00 E= 9.928722D-01 + MO Center= 1.4D-02, -5.5D-02, -1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 4.857863 7 Li s 52 4.312147 4 H s + 98 -3.908183 6 Li s 42 -3.469217 3 H s + 69 -3.087594 5 Li s 32 -2.740758 2 H s + 123 2.386193 7 Li s 10 2.138002 1 Li s + 94 -1.919750 6 Li s 149 1.897841 8 H s + + Vector 103 Occ=0.000000D+00 E= 9.928726D-01 + MO Center= 2.0D-01, 8.1D-02, 7.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.920802 1 Li s 149 5.255683 8 H s + 127 -4.006797 7 Li s 52 -3.556659 4 H s + 6 2.908378 1 Li s 123 -1.968165 7 Li s + 150 -1.496581 8 H s 7 1.436932 1 Li px + 124 -1.441293 7 Li px 98 -1.091514 6 Li s + + Vector 104 Occ=0.000000D+00 E= 1.006173D+00 + MO Center= 1.7D-07, 1.7D-07, 3.5D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.642440 1 Li dxz 79 -0.642439 5 Li dxz + 108 0.642438 6 Li dxz 137 -0.642439 7 Li dxz + 27 0.600281 1 Li dyy 86 0.600282 5 Li dyy + 115 0.600285 6 Li dyy 144 0.600283 7 Li dyy + 26 -0.492007 1 Li dxz 85 0.492007 5 Li dxz + + Vector 105 Occ=0.000000D+00 E= 1.006173D+00 + MO Center= 5.2D-07, -1.8D-07, -1.3D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.579634 1 Li dyz 81 0.579635 5 Li dyz + 110 0.579636 6 Li dyz 139 -0.579635 7 Li dyz + 24 -0.541599 1 Li dxx 83 -0.541601 5 Li dxx + 112 -0.541600 6 Li dxx 141 -0.541597 7 Li dxx + 19 0.533102 1 Li dxy 78 0.533103 5 Li dxy + + Vector 106 Occ=0.000000D+00 E= 1.105314D+00 + MO Center= -8.0D-07, 4.6D-07, 4.5D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.637802 1 Li dxx 83 0.637802 5 Li dxx + 112 0.637800 6 Li dxx 141 0.637807 7 Li dxx + 7 0.578036 1 Li px 66 -0.578042 5 Li px + 95 -0.578032 6 Li px 124 0.578044 7 Li px + 37 -0.425760 2 H px 47 -0.425759 3 H px + + Vector 107 Occ=0.000000D+00 E= 1.105314D+00 + MO Center= 1.1D-06, -2.3D-07, -4.0D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.591684 1 Li dzz 88 0.591683 5 Li dzz + 117 0.591683 6 Li dzz 146 0.591681 7 Li dzz + 9 0.536244 1 Li pz 68 0.536237 5 Li pz + 97 -0.536244 6 Li pz 126 -0.536237 7 Li pz + 27 -0.513023 1 Li dyy 86 -0.513024 5 Li dyy + + Vector 108 Occ=0.000000D+00 E= 1.126343D+00 + MO Center= 2.9D-02, 4.4D-02, -3.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.782899 2 H s 32 -1.001202 2 H s + 65 -0.920763 5 Li s 53 -0.821457 4 H s + 69 0.724575 5 Li s 87 0.674883 5 Li dyz + 110 -0.652379 6 Li dyz 150 -0.651655 8 H s + 145 0.618177 7 Li dyz 28 0.608161 1 Li dyz + + Vector 109 Occ=0.000000D+00 E= 1.126344D+00 + MO Center= -5.7D-02, -3.1D-03, -3.4D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 -1.518220 8 H s 53 1.434662 4 H s + 149 0.852575 8 H s 52 -0.805649 4 H s + 6 0.784086 1 Li s 123 -0.740929 7 Li s + 26 0.684149 1 Li dxz 143 0.679221 7 Li dxz + 108 -0.651259 6 Li dxz 79 -0.644036 5 Li dxz + + Vector 110 Occ=0.000000D+00 E= 1.126344D+00 + MO Center= 2.9D-02, -4.1D-02, 4.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.784445 3 H s 42 -1.002072 3 H s + 94 -0.921571 6 Li s 53 -0.739990 4 H s + 150 -0.742307 8 H s 98 0.725215 6 Li s + 116 0.678521 6 Li dyz 81 -0.655617 5 Li dyz + 28 0.617059 1 Li dyz 145 0.616923 7 Li dyz + + Vector 111 Occ=0.000000D+00 E= 1.259686D+00 + MO Center= -8.4D-02, -1.1D-02, 1.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.471168 5 Li s 98 -2.177468 6 Li s + 32 -2.095078 2 H s 42 1.846063 3 H s + 33 0.860734 2 H s 84 0.788195 5 Li dxy + 85 -0.775091 5 Li dxz 43 -0.758426 3 H s + 113 0.723376 6 Li dxy 114 -0.710271 6 Li dxz + + Vector 112 Occ=0.000000D+00 E= 1.259686D+00 + MO Center= 1.0D-02, -2.9D-02, -5.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.366693 7 Li s 52 -2.006457 4 H s + 98 -1.751668 6 Li s 42 1.485088 3 H s + 69 -1.317693 5 Li s 32 1.117133 2 H s + 145 0.834315 7 Li dyz 53 0.824313 4 H s + 10 0.702696 1 Li s 116 0.698596 6 Li dyz + + Vector 113 Occ=0.000000D+00 E= 1.259687D+00 + MO Center= 7.4D-02, 4.0D-02, 4.0D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.770239 1 Li s 149 -2.348588 8 H s + 127 -1.590272 7 Li s 52 1.348225 4 H s + 150 0.964873 8 H s 25 0.834424 1 Li dxy + 26 0.831558 1 Li dxz 6 0.765355 1 Li s + 28 0.731308 1 Li dyz 8 0.612926 1 Li py + + Vector 114 Occ=0.000000D+00 E= 1.333781D+00 + MO Center= -6.6D-07, 8.1D-08, -3.3D-07, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.314377 2 H s 43 3.314378 3 H s + 53 3.314379 4 H s 150 3.314381 8 H s + 32 -2.959944 2 H s 42 -2.959946 3 H s + 52 -2.959953 4 H s 149 -2.959957 8 H s + 6 1.958208 1 Li s 65 1.958157 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.367087D+00 + MO Center= 1.3D-01, 1.5D-01, 1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.517869 5 Li py 125 1.517872 7 Li py + 66 1.398288 5 Li px 95 -1.398293 6 Li px + 97 1.342376 6 Li pz 126 -1.342378 7 Li pz + 85 0.949203 5 Li dxz 143 -0.949203 7 Li dxz + 87 -0.874425 5 Li dyz 116 0.874422 6 Li dyz + + Vector 116 Occ=0.000000D+00 E= 1.367087D+00 + MO Center= 3.5D-03, -3.0D-03, -2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.742174 1 Li pz 68 -1.742162 5 Li pz + 25 -1.089470 1 Li dxy 84 1.089473 5 Li dxy + 66 -0.954677 5 Li px 95 0.954670 6 Li px + 7 -0.925706 1 Li px 124 0.925710 7 Li px + 19 0.896474 1 Li dxy 78 -0.896475 5 Li dxy + + Vector 117 Occ=0.000000D+00 E= 1.367087D+00 + MO Center= -1.3D-01, -1.5D-01, 8.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.544329 1 Li py 96 1.544315 6 Li py + 7 1.472052 1 Li px 124 -1.472051 7 Li px + 97 1.110676 6 Li pz 126 -1.110671 7 Li pz + 26 0.965745 1 Li dxz 114 -0.965752 6 Li dxz + 28 -0.920558 1 Li dyz 145 0.920554 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.395839D+00 + MO Center= 2.9D-06, -1.0D-06, 4.8D-07, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.577308 2 H py 48 0.577302 3 H py + 58 -0.577309 4 H py 155 0.577302 8 H py + 21 0.564091 1 Li dyy 80 0.564097 5 Li dyy + 109 0.564119 6 Li dyy 138 0.564094 7 Li dyy + 8 0.336432 1 Li py 67 -0.336461 5 Li py + + Vector 119 Occ=0.000000D+00 E= 1.395839D+00 + MO Center= -7.3D-07, 2.8D-06, 1.1D-06, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.526159 2 H px 47 -0.526159 3 H px + 57 0.526150 4 H px 154 0.526152 8 H px + 18 0.514123 1 Li dxx 77 0.514115 5 Li dxx + 106 0.514112 6 Li dxx 135 0.514129 7 Li dxx + 39 -0.473766 2 H pz 49 0.473768 3 H pz + + Vector 120 Occ=0.000000D+00 E= 1.403217D+00 + MO Center= 3.8D-01, -1.8D-01, 2.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.395713 6 Li s 65 -6.191765 5 Li s + 98 3.953508 6 Li s 123 -2.820292 7 Li s + 69 -2.354720 5 Li s 112 -2.271228 6 Li dxx + 117 -2.114916 6 Li dzz 115 -2.048310 6 Li dyy + 42 -1.752210 3 H s 83 1.663749 5 Li dxx + + Vector 121 Occ=0.000000D+00 E= 1.403218D+00 + MO Center= 1.9D-02, 3.5D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.658694 5 Li s 123 -8.049339 7 Li s + 69 3.292946 5 Li s 6 -3.161999 1 Li s + 127 -3.061196 7 Li s 94 2.552587 6 Li s + 86 -2.025812 5 Li dyy 144 1.937766 7 Li dyy + 88 -1.799221 5 Li dzz 146 1.654675 7 Li dzz + + Vector 122 Occ=0.000000D+00 E= 1.403218D+00 + MO Center= -4.0D-01, -1.7D-01, -1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.261450 1 Li s 123 -6.668104 7 Li s + 10 3.902482 1 Li s 127 -2.535919 7 Li s + 24 -2.267683 1 Li dxx 29 -2.050068 1 Li dzz + 27 -2.033599 1 Li dyy 65 -1.974237 5 Li s + 141 1.748438 7 Li dxx 149 -1.729567 8 H s + + Vector 123 Occ=0.000000D+00 E= 1.510772D+00 + MO Center= 2.6D-01, 2.1D-01, 1.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.144604 5 Li px 95 -1.144605 6 Li px + 67 -1.043983 5 Li py 125 1.043987 7 Li py + 97 0.966078 6 Li pz 126 -0.966072 7 Li pz + 87 -0.960421 5 Li dyz 116 0.960423 6 Li dyz + 85 0.875993 5 Li dxz 143 -0.875989 7 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.510772D+00 + MO Center= 7.8D-03, -9.9D-03, -3.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.290582 1 Li pz 68 -1.290586 5 Li pz + 25 -1.082912 1 Li dxy 84 1.082911 5 Li dxy + 8 -0.740945 1 Li py 96 0.740940 6 Li py + 23 -0.723061 1 Li dzz 82 0.723053 5 Li dzz + 67 -0.706105 5 Li py 125 0.706102 7 Li py + + Vector 125 Occ=0.000000D+00 E= 1.510772D+00 + MO Center= -2.6D-01, -2.0D-01, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.175804 1 Li px 124 -1.175805 7 Li px + 8 -1.053489 1 Li py 96 1.053480 6 Li py + 28 -0.986603 1 Li dyz 145 0.986602 7 Li dyz + 26 0.883963 1 Li dxz 114 -0.883965 6 Li dxz + 97 0.856107 6 Li pz 126 -0.856103 7 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.543979D+00 + MO Center= 1.9D-05, 1.1D-05, 2.6D-07, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.694625 1 Li s 65 13.695272 5 Li s + 94 13.695069 6 Li s 123 13.694892 7 Li s + 24 -4.642024 1 Li dxx 27 -4.642010 1 Li dyy + 29 -4.642009 1 Li dzz 83 -4.642242 5 Li dxx + 86 -4.642250 5 Li dyy 88 -4.642261 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.553354D+00 + MO Center= -3.6D-01, -6.5D-02, 6.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.401513 5 Li s 94 -7.003113 6 Li s + 83 -3.351176 5 Li dxx 86 -2.996371 5 Li dyy + 88 -2.987473 5 Li dzz 112 2.939525 6 Li dxx + 115 2.425292 6 Li dyy 117 2.416392 6 Li dzz + 33 -1.602435 2 H s 82 -1.498043 5 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.553354D+00 + MO Center= 5.4D-02, -1.3D-01, -2.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 8.120193 7 Li s 94 -5.913630 6 Li s + 65 -4.041954 5 Li s 146 -3.190258 7 Li dzz + 144 -3.083587 7 Li dyy 141 -2.748568 7 Li dxx + 117 2.540665 6 Li dzz 115 2.182535 6 Li dyy + 86 1.883010 5 Li dyy 112 1.847520 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.553355D+00 + MO Center= 3.0D-01, 2.0D-01, 1.8D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.311887 1 Li s 123 -4.891004 7 Li s + 24 -3.550713 1 Li dxx 27 -3.416674 1 Li dyy + 29 -3.379131 1 Li dzz 94 -2.539147 6 Li s + 141 2.249260 7 Li dxx 65 -1.880410 5 Li s + 150 -1.776153 8 H s 2 -1.617259 1 Li s + + Vector 130 Occ=0.000000D+00 E= 1.654940D+00 + MO Center= 6.2D-05, 1.8D-05, 1.4D-05, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.553209 1 Li s 65 10.555581 5 Li s + 94 10.555470 6 Li s 123 10.554142 7 Li s + 24 -3.664247 1 Li dxx 27 -3.664245 1 Li dyy + 29 -3.664246 1 Li dzz 83 -3.665478 5 Li dxx + 86 -3.665481 5 Li dyy 88 -3.665482 5 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.666226D+00 + MO Center= 8.2D-01, 7.8D-02, -7.7D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.479828 5 Li s 94 -11.356199 6 Li s + 83 -6.710919 5 Li dxx 86 -6.687538 5 Li dyy + 88 -6.686930 5 Li dzz 112 6.111329 6 Li dxx + 115 6.083026 6 Li dyy 117 6.082416 6 Li dzz + 61 -3.286615 5 Li s 77 -3.239724 5 Li dxx + + Vector 132 Occ=0.000000D+00 E= 1.666226D+00 + MO Center= -7.4D-02, 2.7D-01, 4.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.686182 7 Li s 94 -8.817020 6 Li s + 65 -7.219095 5 Li s 141 -6.251064 7 Li dxx + 144 -6.276457 7 Li dyy 146 -6.279962 7 Li dzz + 115 4.733404 6 Li dyy 117 4.749490 6 Li dzz + 112 4.708020 6 Li dxx 6 4.353912 1 Li s + + Vector 133 Occ=0.000000D+00 E= 1.666228D+00 + MO Center= -7.5D-01, -3.4D-01, -3.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.961624 1 Li s 123 -8.774121 7 Li s + 24 -7.499008 1 Li dxx 27 -7.485691 1 Li dyy + 29 -7.485200 1 Li dzz 141 4.731480 7 Li dxx + 144 4.695411 7 Li dyy 146 4.694919 7 Li dzz + 2 -3.676670 1 Li s 18 -3.509720 1 Li dxx + + Vector 134 Occ=0.000000D+00 E= 2.949913D+00 + MO Center= -1.6D-05, -1.1D-05, -7.8D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.462393 2 H s 43 2.462391 3 H s + 53 2.462386 4 H s 150 2.462370 8 H s + 10 -1.859036 1 Li s 69 -1.859038 5 Li s + 98 -1.859036 6 Li s 127 -1.859048 7 Li s + 6 1.712812 1 Li s 65 1.712804 5 Li s + + Vector 135 Occ=0.000000D+00 E= 2.987893D+00 + MO Center= -8.2D-01, -1.9D-01, 1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.378715 2 H s 32 -1.979505 2 H s + 41 -1.909468 3 H s 42 1.589009 3 H s + 30 -1.329828 2 H s 33 1.275820 2 H s + 40 1.067494 3 H s 43 -1.024146 3 H s + 65 -0.632204 5 Li s 94 0.507483 6 Li s + + Vector 136 Occ=0.000000D+00 E= 2.987893D+00 + MO Center= 1.8D-01, -3.3D-01, -6.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.379866 4 H s 52 -1.980462 4 H s + 41 -1.673745 3 H s 42 1.392848 3 H s + 50 -1.330471 4 H s 53 1.276445 4 H s + 31 -0.960511 2 H s 40 0.935712 3 H s + 43 -0.897707 3 H s 32 0.799313 2 H s + + Vector 137 Occ=0.000000D+00 E= 2.987894D+00 + MO Center= 6.4D-01, 5.2D-01, 5.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.648657 8 H s 149 -2.204144 8 H s + 147 -1.480739 8 H s 150 1.420620 8 H s + 51 -1.134382 4 H s 52 0.944006 4 H s + 41 -0.801150 3 H s 31 -0.713056 2 H s + 6 -0.703918 1 Li s 42 0.666698 3 H s + + Vector 138 Occ=0.000000D+00 E= 4.112027D+00 + MO Center= -3.5D-01, -3.0D-01, -2.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.558288 2 H px 44 -0.558287 3 H px + 35 -0.516076 2 H py 55 0.516076 4 H py + 46 0.511016 3 H pz 56 -0.511015 4 H pz + 66 0.464864 5 Li px 95 -0.464866 6 Li px + 37 -0.439745 2 H px 47 0.439744 3 H px + + Vector 139 Occ=0.000000D+00 E= 4.112028D+00 + MO Center= -9.7D-02, 1.6D-01, 4.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.617939 2 H pz 153 -0.617938 8 H pz + 9 -0.514535 1 Li pz 68 0.514534 5 Li pz + 39 -0.486730 2 H pz 156 0.486729 8 H pz + 45 -0.476269 3 H py 152 0.476268 8 H py + 8 0.396572 1 Li py 96 -0.396570 6 Li py + + Vector 140 Occ=0.000000D+00 E= 4.112028D+00 + MO Center= 4.5D-01, 1.4D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.633643 4 H px 151 -0.633642 8 H px + 7 -0.527611 1 Li px 124 0.527610 7 Li px + 57 -0.499100 4 H px 154 0.499098 8 H px + 45 -0.438786 3 H py 152 0.438785 8 H py + 46 -0.370700 3 H pz 56 0.370700 4 H pz + + Vector 141 Occ=0.000000D+00 E= 4.161374D+00 + MO Center= 4.4D-01, 1.8D-01, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.737661 5 Li s 69 -1.474874 5 Li s + 32 -1.197674 2 H s 94 -1.155091 6 Li s + 83 -0.991434 5 Li dxx 98 0.980402 6 Li s + 86 -0.878391 5 Li dyy 88 -0.876360 5 Li dzz + 42 0.796138 3 H s 112 0.787104 6 Li dxx + + Vector 142 Occ=0.000000D+00 E= 4.161374D+00 + MO Center= 2.2D-02, -6.9D-02, 2.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.416736 6 Li s 123 -1.252463 7 Li s + 98 -1.202487 6 Li s 127 1.063056 7 Li s + 42 -0.976480 3 H s 52 0.863253 4 H s + 117 -0.849356 6 Li dzz 146 0.791738 7 Li dzz + 115 -0.785067 6 Li dyy 6 -0.765592 1 Li s + + Vector 143 Occ=0.000000D+00 E= 4.161374D+00 + MO Center= -4.6D-01, -1.1D-01, -1.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.651083 1 Li s 10 -1.401401 1 Li s + 123 -1.317034 7 Li s 149 -1.138004 8 H s + 127 1.117873 7 Li s 24 -0.971022 1 Li dxx + 52 0.907762 4 H s 141 0.853857 7 Li dxx + 27 -0.827013 1 Li dyy 29 -0.811331 1 Li dzz + + Vector 144 Occ=0.000000D+00 E= 4.190960D+00 + MO Center= 1.5D-06, 1.1D-06, 1.3D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.531643 2 H pz 46 -0.531643 3 H pz + 56 -0.531643 4 H pz 153 0.531645 8 H pz + 39 -0.490325 2 H pz 49 0.490325 3 H pz + 59 0.490325 4 H pz 156 -0.490327 8 H pz + 9 -0.403914 1 Li pz 68 -0.403913 5 Li pz + + Vector 145 Occ=0.000000D+00 E= 4.190960D+00 + MO Center= 1.6D-06, 7.4D-07, 4.5D-07, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.515997 2 H py 45 -0.515997 3 H py + 55 0.515998 4 H py 152 -0.515998 8 H py + 38 -0.475895 2 H py 48 0.475895 3 H py + 58 -0.475895 4 H py 155 0.475896 8 H py + 34 -0.404836 2 H px 44 -0.404836 3 H px + + Vector 146 Occ=0.000000D+00 E= 4.384657D+00 + MO Center= -8.6D-01, -2.7D-01, 2.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.918712 2 H s 42 -1.434304 3 H s + 65 1.114603 5 Li s 33 -0.871520 2 H s + 94 -0.833205 6 Li s 37 0.707755 2 H px + 38 0.663306 2 H py 39 -0.651319 2 H pz + 43 0.651491 3 H s 34 -0.646483 2 H px + + Vector 147 Occ=0.000000D+00 E= 4.384657D+00 + MO Center= 2.0D-01, -3.2D-01, -7.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.891032 4 H s 42 -1.375024 3 H s + 123 1.098524 7 Li s 53 -0.858947 4 H s + 94 -0.798768 6 Li s 59 0.695912 4 H pz + 58 0.664933 4 H py 32 -0.642915 2 H s + 56 -0.635916 4 H pz 57 -0.632359 4 H px + + Vector 148 Occ=0.000000D+00 E= 4.384658D+00 + MO Center= 6.6D-01, 5.9D-01, 5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.096637 8 H s 6 1.217965 1 Li s + 150 -0.952338 8 H s 52 -0.835921 4 H s + 154 -0.742438 8 H px 155 -0.736205 8 H py + 156 -0.731275 8 H pz 42 -0.688610 3 H s + 151 0.682929 8 H px 152 0.678195 8 H py + + Vector 149 Occ=0.000000D+00 E= 4.501073D+00 + MO Center= 1.8D-06, 1.2D-06, 7.4D-07, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.307646 1 Li s 65 1.307652 5 Li s + 94 1.307650 6 Li s 123 1.307649 7 Li s + 32 -1.180171 2 H s 42 -1.180172 3 H s + 52 -1.180173 4 H s 149 -1.180177 8 H s + 33 1.143289 2 H s 43 1.143289 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.526183D+00 + MO Center= -1.2D-06, -8.3D-07, -2.6D-07, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.234756 2 H s 43 1.234756 3 H s + 53 1.234757 4 H s 150 1.234758 8 H s + 10 -0.824712 1 Li s 69 -0.824715 5 Li s + 98 -0.824712 6 Li s 127 -0.824715 7 Li s + 32 -0.792964 2 H s 42 -0.792964 3 H s + + Vector 151 Occ=0.000000D+00 E= 4.643508D+00 + MO Center= 5.8D-01, 3.7D-01, -6.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.386994 5 Li s 69 -1.777080 5 Li s + 6 -1.555813 1 Li s 61 1.526950 5 Li s + 94 -1.447314 6 Li s 60 -1.422692 5 Li s + 67 -0.933732 5 Li py 66 -0.861395 5 Li px + 68 0.854016 5 Li pz 10 0.816300 1 Li s + + Vector 152 Occ=0.000000D+00 E= 4.643508D+00 + MO Center= -5.5D-01, 4.7D-01, 6.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.452555 7 Li s 127 -1.811479 7 Li s + 119 1.556507 7 Li s 94 -1.477013 6 Li s + 118 -1.450230 7 Li s 6 -1.189358 1 Li s + 125 -0.924947 7 Li py 124 0.897523 7 Li px + 126 -0.877956 7 Li pz 65 -0.786184 5 Li s + + Vector 153 Occ=0.000000D+00 E= 4.643508D+00 + MO Center= -2.4D-02, -8.4D-01, -2.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.875004 1 Li s 94 -2.797227 6 Li s + 10 -1.508444 1 Li s 98 1.467645 6 Li s + 2 1.296131 1 Li s 90 -1.261067 6 Li s + 1 -1.207632 1 Li s 89 1.174963 6 Li s + 9 0.821870 1 Li pz 7 0.802343 1 Li px + + + center of mass + -------------- + x = 0.00000015 y = 0.00000011 z = 0.00000003 + + moments of inertia (a.u.) + ------------------ + 170.954973484937 0.000003761432 0.000011322666 + 0.000003761432 170.954968325203 0.000017254206 + 0.000011322666 0.000017254206 170.954975039178 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 0.000001 -0.000000 -0.000000 0.000002 + 1 0 1 0 0.000001 -0.000000 -0.000000 0.000001 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.899367 -28.241406 -28.241406 43.583445 + 2 1 1 0 0.000001 0.000002 0.000002 -0.000003 + 2 1 0 1 0.000001 0.000004 0.000004 -0.000007 + 2 0 2 0 -12.899367 -28.241407 -28.241407 43.583448 + 2 0 1 1 0.000002 0.000006 0.000006 -0.000011 + 2 0 0 2 -12.899367 -28.241406 -28.241406 43.583444 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + 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 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.613048 -1.613048 -1.613048 -0.000446 -0.000446 -0.000446 + 2 h -1.757865 -1.757865 1.757865 0.000212 0.000212 -0.000212 + 3 h -1.757864 1.757865 -1.757865 0.000212 -0.000212 0.000212 + 4 h 1.757865 -1.757864 -1.757864 -0.000212 0.000212 0.000212 + 5 li 1.613049 1.613049 -1.613049 0.000446 0.000446 -0.000446 + 6 li 1.613048 -1.613048 1.613048 0.000446 -0.000446 0.000446 + 7 li -1.613048 1.613048 1.613048 -0.000446 0.000446 0.000446 + 8 h 1.757864 1.757863 1.757863 -0.000212 -0.000212 -0.000212 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.59 | + ---------------------------------------- + | WALL | 0.00 | 0.59 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -32.60114269 -6.1D-05 0.00009 0.00002 0.00487 0.00598 22.1 + 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 1.78710 0.00004 + 2 Stretch 1 3 1.78710 0.00004 + 3 Stretch 1 4 1.78710 0.00004 + 4 Stretch 1 5 2.41431 0.00009 + 5 Stretch 1 6 2.41431 0.00009 + 6 Stretch 1 7 2.41431 0.00009 + 7 Stretch 2 6 1.78710 0.00004 + 8 Stretch 2 7 1.78710 0.00004 + 9 Stretch 3 5 1.78710 0.00004 + 10 Stretch 3 7 1.78710 0.00004 + 11 Stretch 4 5 1.78710 0.00004 + 12 Stretch 4 6 1.78710 0.00004 + 13 Stretch 5 6 2.41431 0.00009 + 14 Stretch 5 7 2.41431 0.00009 + 15 Stretch 5 8 1.78710 0.00004 + 16 Stretch 6 7 2.41431 0.00009 + 17 Stretch 6 8 1.78710 0.00004 + 18 Stretch 7 8 1.78710 0.00004 + 19 Bend 1 2 6 84.98342 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5 8 -58.06945 0.00001 + 306 Torsion 6 8 5 7 85.38777 0.00002 + 307 Torsion 7 1 5 8 35.26439 0.00000 + 308 Torsion 7 1 6 8 -35.26439 0.00000 + 309 Torsion 7 2 6 8 4.92890 -0.00002 + 310 Torsion 7 3 5 8 -4.92890 0.00002 + 311 Torsion 7 5 6 8 -58.06946 0.00001 + 312 Torsion 7 6 5 8 58.06946 -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 + ----------------- + + + + + 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: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + 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 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83926E-06 + Largest S eigenvalue : 8.83928E-06 !! The overlap matrix has 3 vectors deemed linearly dependent with @@ -7846,874 +16875,1586 @@ task dft frequencies numerical - Time after variat. SCF: 145.6 - Time prior to 1st pass: 145.6 + Time after variat. SCF: 22.6 + Time prior to 1st pass: 22.6 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.gridpts.0 + Grid_pts file = /scratch/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 = 3 Max. recs in file = 33775025 - Grid integrated density: 16.000119331995 + Grid integrated density: 16.000119538642 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.88 12882468 + Heap Space remaining (MW): 6.75 6750796 Stack Space remaining (MW): 13.11 13106180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -32.6011419401 -5.84D+01 2.52D-06 2.47D-08 149.0 - Grid integrated density: 16.000119327666 + d= 0,ls=0.0,diis 1 -32.6011586625 -5.84D+01 1.30D-04 2.41D-05 22.9 + Grid integrated density: 16.000119557812 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -32.6011419440 -3.87D-09 6.27D-07 1.82D-09 152.2 + d= 0,ls=0.0,diis 2 -32.6011634666 -4.80D-06 2.46D-05 1.73D-06 23.2 + Grid integrated density: 16.000119373122 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -32.6011638634 -3.97D-07 4.48D-06 1.09D-07 23.5 - Total DFT energy = -32.601141944013 - One electron energy = -93.861358753526 - Coulomb energy = 44.628895264181 - Exchange-Corr. energy = -9.168879358784 - Nuclear repulsion energy = 25.800200904115 + Total DFT energy = -32.601163863382 + One electron energy = -93.862555811696 + Coulomb energy = 44.628699836814 + Exchange-Corr. energy = -9.168738303130 + Nuclear repulsion energy = 25.801430414630 - Numeric. integr. density = 16.000119327666 + Numeric. integr. density = 16.000119373122 - Total iterative time = 6.6s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.104836D+00 - MO Center= -3.5D-06, -3.3D-06, 1.1D-06, r^2= 2.3D+00 + Vector 1 Occ=2.000000D+00 E=-2.104868D+00 + MO Center= 7.4D-06, 1.4D-05, 7.1D-06, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.307380 1 Li s 60 0.307378 5 Li s - 89 0.307380 6 Li s 118 0.307380 7 Li s - 2 0.207592 1 Li s 61 0.207591 5 Li s - 90 0.207592 6 Li s 119 0.207592 7 Li s + 1 0.307374 1 Li s 60 0.307382 5 Li s + 89 0.307379 6 Li s 118 0.307382 7 Li s + 2 0.207584 1 Li s 61 0.207589 5 Li s + 90 0.207587 6 Li s 119 0.207589 7 Li s + 6 0.045283 1 Li s 65 0.045284 5 Li s - Vector 2 Occ=2.000000D+00 E=-2.102670D+00 - MO Center= -6.6D-01, -5.2D-01, -3.5D-01, r^2= 1.5D+00 + Vector 2 Occ=2.000000D+00 E=-2.102701D+00 + MO Center= 6.6D-02, 8.5D-01, -6.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.516213 1 Li s 2 0.341765 1 Li s - 118 -0.269699 7 Li s 89 -0.199702 6 Li s - 119 -0.178557 7 Li s + 60 0.452594 5 Li s 118 -0.419242 7 Li s + 61 0.299634 5 Li s 119 -0.277554 7 Li s + 69 0.056125 5 Li s 127 -0.051990 7 Li s + 86 -0.036370 5 Li dyy 83 -0.034780 5 Li dxx + 88 -0.034715 5 Li dzz 144 0.033948 7 Li dyy - Vector 3 Occ=2.000000D+00 E=-2.102670D+00 - MO Center= 5.1D-02, -5.9D-02, 8.4D-01, r^2= 1.6D+00 + Vector 3 Occ=2.000000D+00 E=-2.102701D+00 + MO Center= 4.4D-01, -1.9D-01, 5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.449212 6 Li s 118 -0.420985 7 Li s - 90 0.297406 6 Li s 119 -0.278718 7 Li s + 89 0.478354 6 Li s 90 0.316689 6 Li s + 118 -0.295780 7 Li s 60 -0.246709 5 Li s + 119 -0.195817 7 Li s 61 -0.163330 5 Li s + 1 0.064140 1 Li s 98 0.059320 6 Li s + 2 0.042463 1 Li s 117 -0.037846 6 Li dzz - Vector 4 Occ=2.000000D+00 E=-2.102670D+00 - MO Center= 6.1D-01, 5.8D-01, -4.9D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-2.102701D+00 + MO Center= -5.1D-01, -6.6D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.532451 5 Li s 61 0.352515 5 Li s - 89 -0.210457 6 Li s 118 -0.189732 7 Li s + 1 0.530829 1 Li s 2 0.351429 1 Li s + 89 -0.237773 6 Li s 90 -0.157414 6 Li s + 118 -0.150715 7 Li s 60 -0.142330 5 Li s + 119 -0.099779 7 Li s 61 -0.094228 5 Li s + 10 0.065825 1 Li s 27 -0.041633 1 Li dyy - Vector 5 Occ=2.000000D+00 E=-3.641526D-01 - MO Center= -1.7D-07, -2.2D-07, -1.3D-07, r^2= 3.1D+00 + Vector 5 Occ=2.000000D+00 E=-3.642363D-01 + MO Center= 1.6D-06, 1.1D-06, 3.7D-07, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.236141 1 Li s 65 0.236141 5 Li s - 94 0.236140 6 Li s 123 0.236140 7 Li s - 32 0.167012 2 H s 42 0.167012 3 H s - 52 0.167012 4 H s 149 0.167012 8 H s + 6 0.236347 1 Li s 65 0.236347 5 Li s + 94 0.236346 6 Li s 123 0.236347 7 Li s + 32 0.167607 2 H s 42 0.167607 3 H s + 52 0.167608 4 H s 149 0.167608 8 H s + 31 0.146569 2 H s 41 0.146569 3 H s - Vector 6 Occ=2.000000D+00 E=-2.889616D-01 - MO Center= 1.8D-01, -2.0D-01, -8.2D-01, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-2.890156D-01 + MO Center= 5.1D-01, 6.6D-01, 3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.312897 4 H s 51 0.249581 4 H s - 42 -0.247061 3 H s 41 -0.197067 3 H s - 127 0.177710 7 Li s 50 0.151538 4 H s + 149 0.335806 8 H s 148 0.267392 8 H s + 10 0.194893 1 Li s 42 -0.176742 3 H s + 147 0.162372 8 H s 41 -0.140734 3 H s + 52 -0.131296 4 H s 6 -0.124725 1 Li s + 51 -0.104547 4 H s 98 -0.102578 6 Li s - Vector 7 Occ=2.000000D+00 E=-2.889616D-01 - MO Center= -6.4D-01, -2.8D-01, 1.4D-01, r^2= 3.3D+00 + Vector 7 Occ=2.000000D+00 E=-2.890155D-01 + MO Center= 8.8D-03, -7.0D-03, -8.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.301197 2 H s 31 0.240248 2 H s - 42 -0.225679 3 H s 41 -0.180012 3 H s - 69 0.171083 5 Li s + 52 -0.284020 4 H s 42 0.281345 3 H s + 51 -0.226156 4 H s 41 0.224027 3 H s + 127 -0.164854 7 Li s 98 0.163294 6 Li s + 50 -0.137332 4 H s 40 0.136039 3 H s + 123 0.105488 7 Li s 94 -0.104495 6 Li s - Vector 8 Occ=2.000000D+00 E=-2.889616D-01 - MO Center= 4.5D-01, 4.8D-01, 6.8D-01, r^2= 2.9D+00 + Vector 8 Occ=2.000000D+00 E=-2.890155D-01 + MO Center= -5.2D-01, -6.5D-01, 4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 0.343207 8 H s 148 0.273758 8 H s - 10 0.194943 1 Li s 32 -0.167983 2 H s - 147 0.166217 8 H s + 32 0.346023 2 H s 31 0.275528 2 H s + 69 0.200822 5 Li s 30 0.167312 2 H s + 52 -0.153636 4 H s 65 -0.128518 5 Li s + 51 -0.122336 4 H s 42 -0.105437 3 H s + 127 -0.089173 7 Li s 149 -0.086950 8 H s - Vector 9 Occ=0.000000D+00 E=-3.704963D-02 - MO Center= -1.1D-06, -1.6D-06, -1.4D-06, r^2= 2.0D+01 + Vector 9 Occ=0.000000D+00 E=-3.965939D-02 + MO Center= 9.6D-06, 8.1D-06, 4.7D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.344036 1 Li s 69 0.344047 5 Li s - 98 0.344038 6 Li s 127 0.344073 7 Li s - 33 -0.198033 2 H s 43 -0.198033 3 H s - 53 -0.198033 4 H s 150 -0.198033 8 H s + 10 0.459962 1 Li s 69 0.459958 5 Li s + 98 0.459936 6 Li s 127 0.459923 7 Li s + 33 -0.336654 2 H s 43 -0.336655 3 H s + 53 -0.336656 4 H s 150 -0.336655 8 H s + 14 0.088514 1 Li s 73 0.088515 5 Li s - Vector 10 Occ=0.000000D+00 E=-2.554804D-02 - MO Center= -1.4D+00, -8.4D-01, -7.6D-01, r^2= 1.8D+01 + Vector 10 Occ=0.000000D+00 E=-2.845614D-02 + MO Center= -5.8D-01, 9.6D-01, 1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.345926 8 H s 13 -0.293300 1 Li pz - 12 -0.286505 1 Li py 11 -0.261641 1 Li px - 130 -0.193459 7 Li pz 53 -0.191200 4 H s - 129 -0.186661 7 Li py + 53 0.392783 4 H s 128 -0.379989 7 Li px + 127 -0.334123 7 Li s 129 0.335483 7 Li py + 130 0.319649 7 Li pz 99 -0.260503 6 Li px + 70 -0.223235 5 Li px 43 -0.218238 3 H s + 100 0.215991 6 Li py 98 0.185641 6 Li s - Vector 11 Occ=0.000000D+00 E=-2.554804D-02 - MO Center= -1.3D-01, 2.7D-01, 1.3D+00, r^2= 2.0D+01 + Vector 11 Occ=0.000000D+00 E=-2.845614D-02 + MO Center= 1.6D+00, 1.8D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.292590 4 H s 128 -0.279837 7 Li px - 43 -0.254982 3 H s 99 -0.255572 6 Li px - 129 0.233734 7 Li py 100 0.209474 6 Li py - 130 0.198142 7 Li pz 70 -0.163067 5 Li px - 101 -0.155211 6 Li pz + 33 0.354581 2 H s 72 -0.344411 5 Li pz + 71 0.337164 5 Li py 43 -0.319690 3 H s + 101 -0.320529 6 Li pz 100 0.313281 6 Li py + 69 -0.301667 5 Li s 98 0.271981 6 Li s + 70 0.252879 5 Li px 99 -0.208705 6 Li px - Vector 12 Occ=0.000000D+00 E=-2.554804D-02 - MO Center= 1.5D+00, 5.8D-01, -5.2D-01, r^2= 1.9D+01 + Vector 12 Occ=0.000000D+00 E=-2.845610D-02 + MO Center= -1.1D+00, -1.1D+00, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.331513 2 H s 72 -0.287359 5 Li pz - 71 0.280014 5 Li py 70 0.239005 5 Li px - 43 -0.230488 3 H s 101 -0.222167 6 Li pz - 100 0.214820 6 Li py + 150 0.414114 8 H s 11 -0.366604 1 Li px + 13 -0.363742 1 Li pz 12 -0.360972 1 Li py + 10 -0.352222 1 Li s 99 -0.184214 6 Li px + 101 -0.181351 6 Li pz 70 -0.177694 5 Li px + 71 -0.172061 5 Li py 130 -0.168093 7 Li pz - Vector 13 Occ=0.000000D+00 E=-1.757446D-03 - MO Center= 9.7D-06, 6.0D-06, -1.3D-05, r^2= 3.3D+01 + Vector 13 Occ=0.000000D+00 E=-4.018069D-03 + MO Center= -1.0D-05, -1.3D-05, -7.3D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.509387 1 Li pz 76 0.509404 5 Li pz - 105 -0.509396 6 Li pz 134 -0.509391 7 Li pz - 13 0.339147 1 Li pz 72 0.339209 5 Li pz - 101 -0.339228 6 Li pz 130 -0.339191 7 Li pz - 16 -0.333005 1 Li py 75 0.333026 5 Li py + 15 0.438223 1 Li px 74 -0.438190 5 Li px + 103 -0.438195 6 Li px 132 0.438164 7 Li px + 16 -0.394596 1 Li py 75 0.394568 5 Li py + 104 -0.394540 6 Li py 133 0.394567 7 Li py + 11 0.341798 1 Li px 70 -0.341804 5 Li px - Vector 14 Occ=0.000000D+00 E=-1.757446D-03 - MO Center= -3.2D-07, 7.0D-08, -1.3D-05, r^2= 3.3D+01 + Vector 14 Occ=0.000000D+00 E=-4.018068D-03 + MO Center= -1.2D-05, 1.4D-06, 4.6D-06, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.486375 1 Li px 74 -0.486388 5 Li px - 103 -0.486337 6 Li px 132 0.486352 7 Li px - 16 -0.395950 1 Li py 75 0.395956 5 Li py - 104 -0.395921 6 Li py 133 0.395910 7 Li py - 11 0.323863 1 Li px 70 -0.323859 5 Li px + 17 0.480835 1 Li pz 76 0.480753 5 Li pz + 105 -0.480783 6 Li pz 134 -0.480809 7 Li pz + 13 0.375032 1 Li pz 72 0.375052 5 Li pz + 101 -0.375015 6 Li pz 130 -0.375017 7 Li pz + 16 -0.278205 1 Li py 75 0.278152 5 Li py - Vector 15 Occ=0.000000D+00 E= 1.666087D-03 - MO Center= 4.1D-01, 2.2D+00, 4.3D-01, r^2= 4.1D+01 + Vector 15 Occ=0.000000D+00 E=-2.061174D-04 + MO Center= 4.3D-01, -4.7D-01, -2.1D+00, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.684189 1 Li s 104 0.632745 6 Li py - 16 -0.584550 1 Li py 98 -0.566913 6 Li s - 76 0.493130 5 Li pz 132 0.487065 7 Li px - 134 0.379291 7 Li pz 74 0.373206 5 Li px - 100 0.245970 6 Li py 17 -0.239922 1 Li pz + 127 0.849163 7 Li s 98 -0.688211 6 Li s + 105 -0.595585 6 Li pz 134 0.546314 7 Li pz + 75 -0.469996 5 Li py 15 0.456011 1 Li px + 16 -0.350627 1 Li py 74 0.336494 5 Li px + 101 -0.296249 6 Li pz 71 -0.263470 5 Li py - Vector 16 Occ=0.000000D+00 E= 1.666094D-03 - MO Center= -1.1D+00, -8.4D-02, 3.1D-01, r^2= 4.5D+01 + Vector 16 Occ=0.000000D+00 E=-2.061015D-04 + MO Center= -1.6D+00, -7.3D-01, 3.2D-01, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.577075 5 Li s 103 -0.543345 6 Li px - 74 0.517069 5 Li px 98 -0.512990 6 Li s - 17 0.496783 1 Li pz 134 0.434692 7 Li pz - 76 -0.402145 5 Li pz 10 -0.347027 1 Li s - 105 -0.340057 6 Li pz 132 -0.319752 7 Li px + 69 0.814837 5 Li s 98 -0.610741 6 Li s + 103 -0.560872 6 Li px 133 -0.509911 7 Li py + 74 0.498264 5 Li px 17 0.389946 1 Li pz + 75 0.375723 5 Li py 127 -0.377152 7 Li s + 16 -0.358199 1 Li py 99 -0.281527 6 Li px - Vector 17 Occ=0.000000D+00 E= 1.666102D-03 - MO Center= 7.2D-01, -2.2D+00, -7.4D-01, r^2= 4.1D+01 + Vector 17 Occ=0.000000D+00 E=-2.060695D-04 + MO Center= 1.1D+00, 1.2D+00, 1.8D+00, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.717301 7 Li s 75 -0.639930 5 Li py - 133 0.554345 7 Li py 105 -0.528486 6 Li pz - 15 0.523561 1 Li px 69 -0.509832 5 Li s - 17 -0.326356 1 Li pz 103 0.321380 6 Li px - 134 0.279312 7 Li pz 132 -0.267147 7 Li px + 10 0.935270 1 Li s 76 0.595448 5 Li pz + 104 0.544374 6 Li py 132 0.536532 7 Li px + 69 -0.479616 5 Li s 17 -0.455806 1 Li pz + 16 -0.333058 1 Li py 15 -0.314183 1 Li px + 72 0.310519 5 Li pz 100 0.297193 6 Li py - Vector 18 Occ=0.000000D+00 E= 6.950578D-03 - MO Center= 7.1D-06, 6.1D-06, -1.7D-05, r^2= 7.5D+01 + Vector 18 Occ=0.000000D+00 E= 6.585148D-03 + MO Center= 1.6D-05, 2.8D-05, 4.0D-05, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.656245 1 Li px 16 0.656269 1 Li py - 17 0.656177 1 Li pz 74 -0.656213 5 Li px - 75 -0.656199 5 Li py 76 0.656284 5 Li pz - 103 -0.656249 6 Li px 104 0.656192 6 Li py - 105 -0.656250 6 Li pz 132 0.656217 7 Li px + 15 0.618251 1 Li px 16 0.618104 1 Li py + 17 0.618238 1 Li pz 74 -0.618225 5 Li px + 75 -0.618221 5 Li py 76 0.618165 5 Li pz + 103 -0.618182 6 Li px 104 0.618299 6 Li py + 105 -0.618131 6 Li pz 132 0.618151 7 Li px - Vector 19 Occ=0.000000D+00 E= 1.568312D-02 - MO Center= 9.5D-01, 8.9D-01, -3.6D+00, r^2= 5.8D+01 + Vector 19 Occ=0.000000D+00 E= 1.528579D-02 + MO Center= -1.3D+00, 1.5D+00, 3.4D+00, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 3.098685 5 Li s 10 -2.390904 1 Li s - 76 -1.107669 5 Li pz 17 0.996045 1 Li pz - 71 -0.965264 5 Li py 70 -0.943893 5 Li px - 74 0.889229 5 Li px 75 0.867216 5 Li py - 12 -0.815735 1 Li py 11 -0.794367 1 Li px + 127 3.411596 7 Li s 98 -2.274438 6 Li s + 134 1.091234 7 Li pz 128 1.019585 7 Li px + 129 -0.976468 7 Li py 133 0.938756 7 Li py + 105 -0.919186 6 Li pz 132 -0.899364 7 Li px + 130 -0.809324 7 Li pz 99 0.791756 6 Li px - Vector 20 Occ=0.000000D+00 E= 1.568315D-02 - MO Center= 7.3D-01, -2.5D+00, 2.9D-01, r^2= 6.6D+01 + Vector 20 Occ=0.000000D+00 E= 1.528585D-02 + MO Center= 3.0D+00, 5.3D-01, -2.8D-01, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 2.753004 6 Li s 10 -2.332361 1 Li s - 69 -1.323787 5 Li s 104 -1.007740 6 Li py - 101 -0.981087 6 Li pz 16 0.941306 1 Li py - 127 0.903035 7 Li s 13 -0.892186 1 Li pz - 103 0.893921 6 Li px 99 -0.737856 6 Li px + 69 2.995938 5 Li s 98 -2.653816 6 Li s + 74 1.025016 5 Li px 127 -1.024149 7 Li s + 72 1.007124 5 Li pz 103 -0.973201 6 Li px + 101 0.938577 6 Li pz 75 0.859926 5 Li py + 71 -0.818416 5 Li py 100 -0.749837 6 Li py - Vector 21 Occ=0.000000D+00 E= 1.568318D-02 - MO Center= -1.7D+00, 1.6D+00, 3.3D+00, r^2= 5.6D+01 + Vector 21 Occ=0.000000D+00 E= 1.528594D-02 + MO Center= -1.8D+00, -2.0D+00, -3.1D+00, r^2= 5.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.287387 7 Li s 98 -1.976564 6 Li s - 134 1.112481 7 Li pz 129 -0.990385 7 Li py - 128 0.973977 7 Li px 132 -0.971710 7 Li px - 133 0.954928 7 Li py 105 -0.905566 6 Li pz - 130 -0.837892 7 Li pz 10 -0.730669 1 Li s + 10 3.541688 1 Li s 69 -1.894766 5 Li s + 17 -1.086342 1 Li pz 11 1.026149 1 Li px + 12 0.994514 1 Li py 16 -0.991973 1 Li py + 15 -0.963145 1 Li px 98 -0.966477 6 Li s + 13 0.891823 1 Li pz 76 0.837082 5 Li pz - Vector 22 Occ=0.000000D+00 E= 2.183677D-02 - MO Center= 6.6D-02, -6.3D-02, -4.2D-01, r^2= 7.9D+01 + Vector 22 Occ=0.000000D+00 E= 2.092557D-02 + MO Center= -3.7D-01, -1.8D-01, 2.1D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 8.688569 1 Li pz 76 -8.688734 5 Li pz - 74 -5.107485 5 Li px 103 5.107540 6 Li px - 16 -4.905934 1 Li py 104 4.905785 6 Li py - 15 -3.782746 1 Li px 132 3.782601 7 Li px - 75 -3.581100 5 Li py 133 3.581157 7 Li py + 15 7.883707 1 Li px 132 -7.883805 7 Li px + 105 6.318528 6 Li pz 134 -6.318379 7 Li pz + 16 -5.681672 1 Li py 104 5.681418 6 Li py + 17 -2.202283 1 Li pz 76 2.202069 5 Li pz + 75 1.565425 5 Li py 133 -1.565220 7 Li py - Vector 23 Occ=0.000000D+00 E= 2.183678D-02 - MO Center= 1.1D-01, 2.3D-01, 3.4D-02, r^2= 7.9D+01 + Vector 23 Occ=0.000000D+00 E= 2.092558D-02 + MO Center= 1.2D-02, 3.8D-01, 2.0D-02, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 7.648321 5 Li py 133 -7.648332 7 Li py - 74 -6.694467 5 Li px 103 6.694452 6 Li px - 15 5.016600 1 Li px 132 -5.016567 7 Li px - 16 -4.062699 1 Li py 104 4.062719 6 Li py - 105 -2.631795 6 Li pz 134 2.631772 7 Li pz + 75 8.182611 5 Li py 133 -8.182568 7 Li py + 105 -5.259949 6 Li pz 134 5.260156 7 Li pz + 17 -4.927865 1 Li pz 76 4.927702 5 Li pz + 74 -3.254661 5 Li px 103 3.254789 6 Li px + 15 2.922528 1 Li px 132 -2.922609 7 Li px - Vector 24 Occ=0.000000D+00 E= 2.183680D-02 - MO Center= -1.8D-01, -1.7D-01, 3.9D-01, r^2= 7.9D+01 + Vector 24 Occ=0.000000D+00 E= 2.092559D-02 + MO Center= 3.6D-01, -2.0D-01, -2.3D-01, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 8.333246 6 Li pz 134 -8.333224 7 Li pz - 15 6.077477 1 Li px 132 -6.077418 7 Li px - 16 -5.986450 1 Li py 104 5.986411 6 Li py - 74 2.346937 5 Li px 103 -2.346896 6 Li px - 75 -2.255865 5 Li py 133 2.255809 7 Li py + 74 7.748126 5 Li px 103 -7.747917 6 Li px + 17 -6.473011 1 Li pz 76 6.472664 5 Li pz + 16 5.893126 1 Li py 104 -5.893275 6 Li py + 105 1.854996 6 Li pz 134 -1.854676 7 Li pz + 75 -1.275027 5 Li py 133 1.275224 7 Li py - Vector 25 Occ=0.000000D+00 E= 2.516631D-02 - MO Center= 4.0D-06, 9.5D-07, -1.1D-05, r^2= 6.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.474902D-02 + MO Center= 1.6D-05, 1.9D-05, 1.0D-04, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.137581 1 Li pz 76 1.137560 5 Li pz - 105 -1.137572 6 Li pz 134 -1.137559 7 Li pz - 16 -0.743848 1 Li py 75 0.743838 5 Li py - 104 -0.743838 6 Li py 133 0.743855 7 Li py - 13 -0.513297 1 Li pz 72 -0.513224 5 Li pz + 15 1.067562 1 Li px 74 -1.067674 5 Li px + 103 -1.067820 6 Li px 132 1.067936 7 Li px + 16 -0.946919 1 Li py 75 0.947090 5 Li py + 104 -0.947355 6 Li py 133 0.947176 7 Li py + 11 -0.478150 1 Li px 70 0.478142 5 Li px - Vector 26 Occ=0.000000D+00 E= 2.516631D-02 - MO Center= -5.8D-06, -1.4D-05, 1.3D-05, r^2= 6.1D+01 + Vector 26 Occ=0.000000D+00 E= 2.474902D-02 + MO Center= 1.5D-04, 9.2D-05, 3.2D-06, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.086227 1 Li px 74 -1.086205 5 Li px - 103 -1.086261 6 Li px 132 1.086243 7 Li px - 16 -0.884077 1 Li py 75 0.884070 5 Li py - 104 -0.884109 6 Li py 133 0.884109 7 Li py - 11 -0.490063 1 Li px 70 0.490064 5 Li px + 17 1.162964 1 Li pz 76 1.163622 5 Li pz + 105 -1.163356 6 Li pz 134 -1.163232 7 Li pz + 16 -0.685851 1 Li py 75 0.686248 5 Li py + 104 -0.686345 6 Li py 133 0.685957 7 Li py + 13 -0.520960 1 Li pz 72 -0.520848 5 Li pz - Vector 27 Occ=0.000000D+00 E= 2.780849D-02 - MO Center= 6.7D-06, 2.4D-06, -1.2D-05, r^2= 6.0D+01 + Vector 27 Occ=0.000000D+00 E= 2.597820D-02 + MO Center= -2.3D-05, -1.5D-05, -1.3D-05, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.405173 1 Li px 16 1.405248 1 Li py - 17 1.405463 1 Li pz 74 -1.405389 5 Li px - 75 -1.405384 5 Li py 76 1.405122 5 Li pz - 103 -1.405194 6 Li px 104 1.405318 6 Li py - 105 -1.405355 6 Li pz 132 1.405412 7 Li px + 15 1.401285 1 Li px 16 1.400688 1 Li py + 17 1.399557 1 Li pz 74 -1.399915 5 Li px + 75 -1.400117 5 Li py 76 1.401471 5 Li pz + 103 -1.401085 6 Li px 104 1.400338 6 Li py + 105 -1.400099 6 Li pz 132 1.399745 7 Li px - Vector 28 Occ=0.000000D+00 E= 3.660897D-02 - MO Center= -1.1D+00, 1.4D+00, -1.9D+00, r^2= 5.0D+01 + Vector 28 Occ=0.000000D+00 E= 3.479814D-02 + MO Center= -2.2D+00, -9.5D-01, 8.1D-01, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.374252 6 Li s 127 -3.757630 7 Li s - 43 -2.707066 3 H s 10 -2.324110 1 Li s - 70 -1.575351 5 Li px 11 -1.393865 1 Li px - 53 1.379321 4 H s 12 1.370845 1 Li py - 128 -1.321828 7 Li px 69 -1.292297 5 Li s + 69 6.083687 5 Li s 98 -4.050968 6 Li s + 33 -2.862267 2 H s 43 1.905816 3 H s + 13 1.608396 1 Li pz 129 -1.457222 7 Li py + 130 1.432574 7 Li pz 127 -1.396846 7 Li s + 12 -1.281360 1 Li py 101 1.203027 6 Li pz - Vector 29 Occ=0.000000D+00 E= 3.660907D-02 - MO Center= 2.2D+00, -6.0D-02, -4.2D-02, r^2= 5.2D+01 + Vector 29 Occ=0.000000D+00 E= 3.479821D-02 + MO Center= 2.1D-01, -3.8D-01, -2.0D+00, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -6.114956 7 Li s 10 5.979391 1 Li s - 53 2.245025 4 H s 150 -2.195301 8 H s - 72 1.715680 5 Li pz 101 1.722379 6 Li pz - 13 1.473682 1 Li pz 130 1.467078 7 Li pz - 71 1.288377 5 Li py 100 1.281510 6 Li py + 127 5.398722 7 Li s 98 -4.714171 6 Li s + 53 -2.540207 4 H s 43 2.218307 3 H s + 69 -1.784755 5 Li s 11 1.758074 1 Li px + 70 1.698809 5 Li px 99 1.445386 6 Li px + 128 1.386092 7 Li px 71 -1.184878 5 Li py - Vector 30 Occ=0.000000D+00 E= 3.660916D-02 - MO Center= -1.1D+00, -1.3D+00, 2.0D+00, r^2= 5.0D+01 + Vector 30 Occ=0.000000D+00 E= 3.479831D-02 + MO Center= 2.0D+00, 1.3D+00, 1.2D+00, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.322972 5 Li s 10 -3.937764 1 Li s - 33 -2.688984 2 H s 127 -2.270815 7 Li s - 99 -1.598148 6 Li px 150 1.445981 8 H s - 128 -1.428126 7 Li px 129 -1.369019 7 Li py - 11 -1.344506 1 Li px 100 -1.199022 6 Li py + 10 6.340492 1 Li s 127 -3.274831 7 Li s + 150 -2.983723 8 H s 98 -1.786565 6 Li s + 72 1.554072 5 Li pz 53 1.541087 4 H s + 100 1.453288 6 Li py 101 1.288789 6 Li pz + 69 -1.279185 5 Li s 71 1.187994 5 Li py - Vector 31 Occ=0.000000D+00 E= 5.512108D-02 - MO Center= -2.6D-01, -2.1D-01, 3.5D-01, r^2= 4.6D+01 + Vector 31 Occ=0.000000D+00 E= 5.239518D-02 + MO Center= -4.4D-01, -2.2D-02, 2.1D-02, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 6.070853 6 Li pz 134 -6.070791 7 Li pz - 15 5.383281 1 Li px 132 -5.383098 7 Li px - 16 -4.699456 1 Li py 104 4.699337 6 Li py - 101 -3.379997 6 Li pz 130 3.379196 7 Li pz - 11 -2.996664 1 Li px 128 2.993978 7 Li px + 15 7.123885 1 Li px 132 -7.123594 7 Li px + 16 -3.795105 1 Li py 104 3.795206 6 Li py + 11 -3.748348 1 Li px 128 3.745980 7 Li px + 105 3.674470 6 Li pz 134 -3.674742 7 Li pz + 75 3.449242 5 Li py 133 -3.449561 7 Li py - Vector 32 Occ=0.000000D+00 E= 5.512109D-02 - MO Center= -1.4D-02, 4.2D-01, -1.0D-02, r^2= 4.6D+01 + Vector 32 Occ=0.000000D+00 E= 5.239519D-02 + MO Center= 4.4D-02, -1.6D-01, -2.1D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 6.681348 5 Li py 133 -6.681106 7 Li py - 15 3.855516 1 Li px 132 -3.855566 7 Li px - 71 -3.719067 5 Li py 129 3.716086 7 Li py - 74 -3.669751 5 Li px 103 3.669790 6 Li px - 17 -3.011314 1 Li pz 76 3.011335 5 Li pz + 17 -6.047326 1 Li pz 76 6.047430 5 Li pz + 16 5.776934 1 Li py 104 -5.777060 6 Li py + 75 3.768191 5 Li py 133 -3.768369 7 Li py + 105 -3.497975 6 Li pz 134 3.497998 7 Li pz + 13 3.182056 1 Li pz 72 -3.182983 5 Li pz - Vector 33 Occ=0.000000D+00 E= 5.512109D-02 - MO Center= 2.7D-01, -2.1D-01, -3.4D-01, r^2= 4.6D+01 + Vector 33 Occ=0.000000D+00 E= 5.239520D-02 + MO Center= 3.9D-01, 1.9D-01, 1.9D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 5.985842 1 Li pz 76 -5.985913 5 Li pz - 74 -5.479266 5 Li px 103 5.478967 6 Li px - 16 -4.751088 1 Li py 104 4.751079 6 Li py - 13 -3.328573 1 Li pz 72 3.330561 5 Li pz - 70 3.050324 5 Li px 99 -3.047040 6 Li px + 74 6.753930 5 Li px 103 -6.754114 6 Li px + 105 5.008286 6 Li pz 134 -5.008416 7 Li pz + 75 -4.972402 5 Li py 133 4.972534 7 Li py + 70 -3.553504 5 Li px 99 3.555702 6 Li px + 101 -2.632876 6 Li pz 130 2.634318 7 Li pz - Vector 34 Occ=0.000000D+00 E= 5.682000D-02 - MO Center= -2.0D-04, -6.8D-04, 2.1D-03, r^2= 4.1D+01 + Vector 34 Occ=0.000000D+00 E= 5.434694D-02 + MO Center= 1.6D-03, 6.2D-04, -4.1D-04, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.155632 2 H s 43 6.152028 3 H s - 53 6.152628 4 H s 150 6.154482 8 H s - 10 -4.525701 1 Li s 98 -4.542499 6 Li s - 69 -4.517764 5 Li s 127 -4.538252 7 Li s - 11 -2.369464 1 Li px 12 -2.369687 1 Li py + 33 5.937076 2 H s 43 5.938431 3 H s + 53 5.939648 4 H s 150 5.939865 8 H s + 10 -4.410350 1 Li s 69 -4.429951 5 Li s + 98 -4.420473 6 Li s 127 -4.411751 7 Li s + 11 -2.297104 1 Li px 12 -2.298556 1 Li py - Vector 35 Occ=0.000000D+00 E= 5.853322D-02 - MO Center= -4.7D-02, 4.7D-02, 1.4D+00, r^2= 3.2D+01 + Vector 35 Occ=0.000000D+00 E= 5.609083D-02 + MO Center= 1.1D+00, 6.2D-01, -6.0D-01, r^2= 3.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -28.636723 7 Li s 98 27.677921 6 Li s - 128 -5.929206 7 Li px 129 5.934657 7 Li py - 99 -5.766149 6 Li px 100 5.770791 6 Li py - 130 4.910131 7 Li pz 101 -4.674822 6 Li pz - 53 -4.437492 4 H s 43 4.289732 3 H s + 69 34.043551 5 Li s 98 -19.250731 6 Li s + 127 -8.002308 7 Li s 10 -6.794515 1 Li s + 72 6.770251 5 Li pz 71 -6.724257 5 Li py + 70 -6.283542 5 Li px 33 5.113902 2 H s + 101 4.292840 6 Li pz 100 -4.244438 6 Li py - Vector 36 Occ=0.000000D+00 E= 5.853474D-02 - MO Center= -3.1D-01, -4.0D-01, -5.0D-02, r^2= 3.3D+01 + Vector 36 Occ=0.000000D+00 E= 5.609237D-02 + MO Center= 1.4D-01, -3.7D-01, 8.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 24.887883 1 Li s 98 -20.225037 6 Li s - 127 -18.868464 7 Li s 69 14.211955 5 Li s - 13 5.704926 1 Li pz 101 4.908561 6 Li pz - 130 4.677985 7 Li pz 11 4.462736 1 Li px - 12 4.412099 1 Li py 72 3.885248 5 Li pz + 98 29.083084 6 Li s 127 -22.600256 7 Li s + 10 -14.688126 1 Li s 69 8.201604 5 Li s + 99 -6.330765 6 Li px 100 5.437432 6 Li py + 128 -5.246332 7 Li px 101 -5.128210 6 Li pz + 43 4.369074 3 H s 129 4.350182 7 Li py - Vector 37 Occ=0.000000D+00 E= 5.853644D-02 - MO Center= 3.6D-01, 3.6D-01, -1.3D+00, r^2= 3.1D+01 + Vector 37 Occ=0.000000D+00 E= 5.609334D-02 + MO Center= -1.2D+00, -2.5D-01, -2.3D-01, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 31.427379 5 Li s 10 -23.877226 1 Li s - 70 -6.385144 5 Li px 71 -6.389592 5 Li py - 72 5.635121 5 Li pz 11 -5.098824 1 Li px - 12 -5.103717 1 Li py 33 4.869598 2 H s - 98 -3.835080 6 Li s 13 -3.782923 1 Li pz + 10 31.109774 1 Li s 127 -25.590843 7 Li s + 13 6.356876 1 Li pz 12 6.287737 1 Li py + 11 5.430746 1 Li px 130 5.432100 7 Li pz + 129 5.362063 7 Li py 150 4.671844 8 H s + 128 -4.074157 7 Li px 53 -3.843825 4 H s - Vector 38 Occ=0.000000D+00 E= 8.421239D-02 - MO Center= -3.2D-01, 3.0D-01, 1.2D+00, r^2= 2.7D+01 + Vector 38 Occ=0.000000D+00 E= 8.185562D-02 + MO Center= 9.9D-01, 6.3D-01, -7.5D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 12.300985 7 Li s 98 -9.425088 6 Li s - 53 4.118891 4 H s 43 -3.156096 3 H s - 123 2.310906 7 Li s 124 1.998317 7 Li px - 125 -2.007021 7 Li py 126 -1.879617 7 Li pz - 94 -1.770695 6 Li s 10 -1.720897 1 Li s + 69 13.708311 5 Li s 98 -6.676180 6 Li s + 10 -4.362319 1 Li s 33 4.348185 2 H s + 127 -2.669086 7 Li s 65 2.530727 5 Li s + 67 -2.170965 5 Li py 68 2.143370 5 Li pz + 43 -2.118081 3 H s 66 -2.105702 5 Li px - Vector 39 Occ=0.000000D+00 E= 8.421307D-02 - MO Center= -1.2D-01, -7.2D-01, -3.9D-02, r^2= 2.8D+01 + Vector 39 Occ=0.000000D+00 E= 8.185626D-02 + MO Center= 6.1D-02, -1.2D+00, 8.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 10.267926 1 Li s 98 -9.451209 6 Li s - 127 -5.376608 7 Li s 69 4.558865 5 Li s - 150 3.438987 8 H s 43 -3.164543 3 H s - 6 1.928788 1 Li s 53 -1.800220 4 H s - 94 -1.775291 6 Li s 9 1.760204 1 Li pz + 98 -11.520714 6 Li s 10 10.831547 1 Li s + 43 -3.654858 3 H s 150 3.436474 8 H s + 127 2.387792 7 Li s 94 -2.126614 6 Li s + 6 1.999426 1 Li s 95 1.888489 6 Li px + 97 1.822017 6 Li pz 7 1.788435 1 Li px - Vector 40 Occ=0.000000D+00 E= 8.421383D-02 - MO Center= 4.4D-01, 4.2D-01, -1.1D+00, r^2= 2.7D+01 + Vector 40 Occ=0.000000D+00 E= 8.185671D-02 + MO Center= -1.1D+00, 5.3D-01, 6.6D-01, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 12.696646 5 Li s 10 -8.656689 1 Li s - 33 4.252769 2 H s 150 -2.899130 8 H s - 65 2.384625 5 Li s 98 -2.276810 6 Li s - 66 -2.054441 5 Li px 67 -2.062332 5 Li py - 68 1.956312 5 Li pz 127 -1.763684 7 Li s + 127 13.459110 7 Li s 10 -7.590903 1 Li s + 53 4.270512 4 H s 98 -4.084460 6 Li s + 123 2.484229 7 Li s 150 -2.408305 8 H s + 125 -2.144779 7 Li py 126 -2.107363 7 Li pz + 124 2.050326 7 Li px 69 -1.784325 5 Li s - Vector 41 Occ=0.000000D+00 E= 9.101151D-02 - MO Center= 3.7D-06, 8.2D-07, -1.3D-05, r^2= 2.4D+01 + Vector 41 Occ=0.000000D+00 E= 8.889485D-02 + MO Center= -8.9D-06, -5.7D-06, 3.3D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.948831 1 Li pz 72 0.948845 5 Li pz - 101 -0.948839 6 Li pz 130 -0.948832 7 Li pz - 12 -0.650367 1 Li py 71 0.650355 5 Li py - 100 -0.650341 6 Li py 129 0.650353 7 Li py - 17 -0.604061 1 Li pz 76 -0.604059 5 Li pz + 11 0.885631 1 Li px 70 -0.885613 5 Li px + 99 -0.885638 6 Li px 128 0.885628 7 Li px + 12 -0.761873 1 Li py 71 0.761870 5 Li py + 100 -0.761875 6 Li py 129 0.761865 7 Li py + 15 -0.572058 1 Li px 74 0.572066 5 Li px - Vector 42 Occ=0.000000D+00 E= 9.101151D-02 - MO Center= -1.3D-06, -2.9D-06, -1.1D-07, r^2= 2.4D+01 + Vector 42 Occ=0.000000D+00 E= 8.889485D-02 + MO Center= 2.9D-06, 1.2D-05, 6.0D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.923294 1 Li px 70 -0.923291 5 Li px - 99 -0.923294 6 Li px 128 0.923294 7 Li px - 12 -0.720140 1 Li py 71 0.720140 5 Li py - 100 -0.720140 6 Li py 129 0.720141 7 Li py - 15 -0.587797 1 Li px 74 0.587797 5 Li px + 13 0.951178 1 Li pz 72 0.951195 5 Li pz + 101 -0.951166 6 Li pz 130 -0.951196 7 Li pz + 17 -0.614393 1 Li pz 76 -0.614442 5 Li pz + 105 0.614421 6 Li pz 134 0.614415 7 Li pz + 9 -0.593546 1 Li pz 68 -0.593539 5 Li pz - Vector 43 Occ=0.000000D+00 E= 1.069362D-01 - MO Center= -1.4D-05, 1.8D-05, 9.3D-05, r^2= 3.4D+01 + Vector 43 Occ=0.000000D+00 E= 1.051731D-01 + MO Center= 5.7D-05, 9.5D-06, -4.8D-05, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 4.448353 1 Li s 69 4.448352 5 Li s - 98 4.449615 6 Li s 127 4.450109 7 Li s - 33 -2.748701 2 H s 43 -2.749103 3 H s - 53 -2.749313 4 H s 150 -2.748665 8 H s - 15 -1.088383 1 Li px 16 -1.088376 1 Li py + 10 5.464334 1 Li s 69 5.465519 5 Li s + 98 5.464504 6 Li s 127 5.463633 7 Li s + 33 -4.178570 2 H s 43 -4.178199 3 H s + 53 -4.177890 4 H s 150 -4.178212 8 H s + 15 -1.114599 1 Li px 16 -1.114725 1 Li py - Vector 44 Occ=0.000000D+00 E= 1.174277D-01 - MO Center= -3.1D-01, 3.6D-01, -6.2D-01, r^2= 2.5D+01 + Vector 44 Occ=0.000000D+00 E= 1.149182D-01 + MO Center= -6.7D-01, -2.7D-01, 2.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 34.513889 6 Li s 127 -19.765574 7 Li s - 10 -9.539948 1 Li s 43 -7.852965 3 H s - 99 -5.741988 6 Li px 100 5.291764 6 Li py - 69 -5.203863 5 Li s 128 -4.588158 7 Li px - 53 4.495338 4 H s 101 -4.230158 6 Li pz + 69 33.034331 5 Li s 98 -22.227573 6 Li s + 33 -7.744456 2 H s 127 -5.840344 7 Li s + 72 5.480467 5 Li pz 71 -5.388681 5 Li py + 43 5.208199 3 H s 10 -4.961279 1 Li s + 101 4.645934 6 Li pz 100 -4.554157 6 Li py - Vector 45 Occ=0.000000D+00 E= 1.174303D-01 - MO Center= 6.4D-01, 1.3D-02, 7.9D-03, r^2= 2.6D+01 + Vector 45 Occ=0.000000D+00 E= 1.149206D-01 + MO Center= -4.0D-02, 1.4D-01, -3.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 28.540049 1 Li s 127 -28.085386 7 Li s - 98 -7.182806 6 Li s 69 6.720847 5 Li s - 150 -6.489882 8 H s 53 6.391244 4 H s - 13 5.892598 1 Li pz 130 5.857887 7 Li pz - 12 4.449156 1 Li py 129 4.414424 7 Li py + 98 27.013065 6 Li s 127 -22.960134 7 Li s + 10 -15.791535 1 Li s 69 11.744919 5 Li s + 43 -6.332916 3 H s 99 -6.131537 6 Li px + 128 -5.818029 7 Li px 53 5.379115 4 H s + 11 -5.264786 1 Li px 70 -4.953252 5 Li px - Vector 46 Occ=0.000000D+00 E= 1.174331D-01 - MO Center= -3.2D-01, -3.8D-01, 6.1D-01, r^2= 2.5D+01 + Vector 46 Occ=0.000000D+00 E= 1.149226D-01 + MO Center= 7.1D-01, 1.3D-01, 1.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 34.680737 5 Li s 10 -19.222749 1 Li s - 127 -9.780161 7 Li s 33 -7.886091 2 H s - 70 -5.722379 5 Li px 98 -5.685486 6 Li s - 71 -5.297280 5 Li py 11 -4.514397 1 Li px - 150 4.374574 8 H s 72 4.316936 5 Li pz + 10 30.969485 1 Li s 127 -25.919807 7 Li s + 150 -7.257626 8 H s 53 6.074750 4 H s + 13 5.415705 1 Li pz 12 5.303970 1 Li py + 130 5.026169 7 Li pz 129 4.914439 7 Li py + 6 3.833070 1 Li s 9 3.343909 1 Li pz - Vector 47 Occ=0.000000D+00 E= 1.237502D-01 - MO Center= -3.6D-05, -8.9D-05, 2.3D-04, r^2= 2.4D+01 + Vector 47 Occ=0.000000D+00 E= 1.212275D-01 + MO Center= 2.3D-04, 8.5D-05, -4.8D-05, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.633741 2 H s 43 16.631039 3 H s - 53 16.631343 4 H s 150 16.632706 8 H s - 10 -11.844354 1 Li s 69 -11.849698 5 Li s - 98 -11.835380 6 Li s 127 -11.836338 7 Li s - 11 -3.518509 1 Li px 12 -3.518435 1 Li py + 33 16.504841 2 H s 43 16.505808 3 H s + 53 16.506841 4 H s 150 16.506981 8 H s + 10 -11.549935 1 Li s 69 -11.539416 5 Li s + 98 -11.544618 6 Li s 127 -11.550012 7 Li s + 11 -3.509657 1 Li px 12 -3.509129 1 Li py - Vector 48 Occ=0.000000D+00 E= 1.570845D-01 - MO Center= -1.5D-01, 1.8D-01, -3.9D-01, r^2= 1.9D+01 + Vector 48 Occ=0.000000D+00 E= 1.563489D-01 + MO Center= -4.3D-01, 1.2D-02, -1.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 3.357620 1 Li pz 72 -3.357327 5 Li pz - 17 -2.920888 1 Li pz 76 2.920857 5 Li pz - 9 -2.777244 1 Li pz 68 2.777168 5 Li pz - 71 -2.548918 5 Li py 129 2.549010 7 Li py - 75 2.217489 5 Li py 133 -2.217495 7 Li py + 11 3.481490 1 Li px 128 -3.481669 7 Li px + 15 -3.038591 1 Li px 132 3.038608 7 Li px + 7 -2.910923 1 Li px 124 2.910963 7 Li px + 71 1.811739 5 Li py 129 -1.811534 7 Li py + 13 -1.763990 1 Li pz 72 1.763961 5 Li pz - Vector 49 Occ=0.000000D+00 E= 1.570846D-01 - MO Center= 3.9D-01, 8.8D-02, 5.7D-02, r^2= 1.9D+01 + Vector 49 Occ=0.000000D+00 E= 1.563489D-01 + MO Center= 6.4D-02, 2.0D-01, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 3.409576 5 Li px 99 -3.409727 6 Li px - 74 -2.966249 5 Li px 103 2.966266 6 Li px - 66 -2.820294 5 Li px 95 2.820440 6 Li px - 71 -2.380020 5 Li py 129 2.380074 7 Li py - 75 2.070535 5 Li py 133 -2.070540 7 Li py + 101 -2.983669 6 Li pz 130 2.983574 7 Li pz + 71 2.903946 5 Li py 129 -2.903819 7 Li py + 105 2.604022 6 Li pz 134 -2.604012 7 Li pz + 75 -2.534424 5 Li py 133 2.534410 7 Li py + 97 2.494630 6 Li pz 126 -2.494570 7 Li pz - Vector 50 Occ=0.000000D+00 E= 1.570846D-01 - MO Center= -2.4D-01, -2.7D-01, 3.3D-01, r^2= 1.9D+01 + Vector 50 Occ=0.000000D+00 E= 1.563489D-01 + MO Center= 3.7D-01, -2.2D-01, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 3.089111 6 Li pz 130 -3.089296 7 Li pz - 12 -2.806640 1 Li py 100 2.806834 6 Li py - 105 -2.687454 6 Li pz 134 2.687473 7 Li pz - 11 2.644597 1 Li px 128 -2.644738 7 Li px - 97 -2.555205 6 Li pz 126 2.555366 7 Li pz + 70 3.211018 5 Li px 99 -3.210817 6 Li px + 74 -2.802405 5 Li px 103 2.802395 6 Li px + 66 -2.684681 5 Li px 95 2.684583 6 Li px + 13 -2.567976 1 Li pz 72 2.567922 5 Li pz + 12 2.549578 1 Li py 100 -2.549725 6 Li py - Vector 51 Occ=0.000000D+00 E= 1.603977D-01 - MO Center= -1.4D-01, 1.5D-01, -5.0D-01, r^2= 1.8D+01 + Vector 51 Occ=0.000000D+00 E= 1.593926D-01 + MO Center= -4.8D-01, -2.4D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 7.104986 6 Li s 127 -5.287590 7 Li s - 94 3.479871 6 Li s 42 -2.782739 3 H s - 43 2.614449 3 H s 123 -2.589739 7 Li s - 52 2.070887 4 H s 53 -1.945531 4 H s - 101 -1.786548 6 Li pz 95 -1.773175 6 Li px + 69 6.721560 5 Li s 98 -3.972747 6 Li s + 65 3.879533 5 Li s 32 -2.893087 2 H s + 33 2.664726 2 H s 94 -2.292886 6 Li s + 67 -1.801991 5 Li py 96 -1.760700 6 Li py + 8 -1.724569 1 Li py 42 1.709840 3 H s - Vector 52 Occ=0.000000D+00 E= 1.603981D-01 - MO Center= 3.4D-01, 6.3D-02, 2.4D-02, r^2= 1.8D+01 + Vector 52 Occ=0.000000D+00 E= 1.593929D-01 + MO Center= -3.8D-02, 3.9D-01, -8.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 6.052784 1 Li s 127 -5.468623 7 Li s - 6 2.964001 1 Li s 98 -2.889020 6 Li s - 123 -2.677954 7 Li s 149 -2.370225 8 H s - 9 2.299366 1 Li pz 69 2.305524 5 Li s - 126 2.297087 7 Li pz 68 2.284407 5 Li pz + 98 5.626752 6 Li s 10 -4.908239 1 Li s + 94 3.246865 6 Li s 6 -2.832272 1 Li s + 127 -2.461775 7 Li s 42 -2.421530 3 H s + 7 -2.330002 1 Li px 95 -2.340876 6 Li px + 66 -2.282230 5 Li px 124 -2.293113 7 Li px - Vector 53 Occ=0.000000D+00 E= 1.603985D-01 - MO Center= -2.0D-01, -2.1D-01, 4.7D-01, r^2= 1.8D+01 + Vector 53 Occ=0.000000D+00 E= 1.593932D-01 + MO Center= 5.1D-01, -1.5D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 7.373789 5 Li s 10 -4.719056 1 Li s - 65 3.609969 5 Li s 32 -2.887090 2 H s - 33 2.712092 2 H s 6 -2.310211 1 Li s - 149 1.847779 8 H s 72 1.776101 5 Li pz - 150 -1.736040 8 H s 66 -1.725199 5 Li px + 127 6.420656 7 Li s 10 -4.695446 1 Li s + 123 3.704508 7 Li s 52 -2.762798 4 H s + 6 -2.709224 1 Li s 53 2.544376 4 H s + 149 2.020424 8 H s 125 -1.867626 7 Li py + 150 -1.860772 8 H s 8 -1.841639 1 Li py - Vector 54 Occ=0.000000D+00 E= 1.905432D-01 - MO Center= 2.5D-01, -2.6D-01, 9.1D-01, r^2= 1.8D+01 + Vector 54 Occ=0.000000D+00 E= 1.877530D-01 + MO Center= 5.9D-01, 7.9D-01, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 15.604099 6 Li s 127 -11.832169 7 Li s - 94 -10.102565 6 Li s 123 7.660394 7 Li s - 95 4.994905 6 Li px 96 -4.929343 6 Li py - 124 4.150474 7 Li px 125 -4.084904 7 Li py - 97 3.897149 6 Li pz 43 3.619262 3 H s + 69 17.527702 5 Li s 65 -11.080703 5 Li s + 127 -8.436545 7 Li s 123 5.333694 7 Li s + 68 -5.244890 5 Li pz 98 -5.226342 6 Li s + 66 5.107737 5 Li px 67 4.784490 5 Li py + 72 3.988918 5 Li pz 70 -3.933005 5 Li px - Vector 55 Occ=0.000000D+00 E= 1.905438D-01 - MO Center= -5.3D-01, -3.8D-02, -1.1D-02, r^2= 1.9D+01 + Vector 55 Occ=0.000000D+00 E= 1.877538D-01 + MO Center= -1.9D-01, 1.1D-01, 8.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 12.533401 1 Li s 127 -12.123366 7 Li s - 6 -8.114924 1 Li s 123 7.849056 7 Li s - 98 -6.786397 6 Li s 69 6.376046 5 Li s - 9 -4.830774 1 Li pz 126 -4.738856 7 Li pz - 94 4.393665 6 Li s 65 -4.127808 5 Li s + 127 15.109429 7 Li s 98 -12.821086 6 Li s + 123 -9.552501 7 Li s 94 8.105434 6 Li s + 125 5.099952 7 Li py 10 -4.702255 1 Li s + 96 4.594652 6 Li py 124 -4.383485 7 Li px + 95 -3.878221 6 Li px 129 -3.674715 7 Li py - Vector 56 Occ=0.000000D+00 E= 1.905444D-01 - MO Center= 2.8D-01, 2.9D-01, -9.0D-01, r^2= 1.8D+01 + Vector 56 Occ=0.000000D+00 E= 1.877543D-01 + MO Center= -4.0D-01, -9.1D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 15.808391 5 Li s 10 -11.453366 1 Li s - 65 -10.235521 5 Li s 6 7.415210 1 Li s - 66 5.030404 5 Li px 67 4.967281 5 Li py - 7 4.055213 1 Li px 8 3.992094 1 Li py - 68 -4.005680 5 Li pz 33 3.667034 2 H s + 10 16.686388 1 Li s 98 -11.125652 6 Li s + 6 -10.548853 1 Li s 94 7.033467 6 Li s + 9 -5.206158 1 Li pz 7 -4.961035 1 Li px + 8 -4.243346 1 Li py 97 -3.978664 6 Li pz + 127 -3.997712 7 Li s 13 3.884435 1 Li pz - Vector 57 Occ=0.000000D+00 E= 2.549775D-01 - MO Center= 2.0D-06, 6.5D-07, -4.3D-06, r^2= 1.1D+01 + Vector 57 Occ=0.000000D+00 E= 2.540338D-01 + MO Center= -2.9D-06, 1.1D-06, 3.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.889890 2 H s 43 5.889884 3 H s - 53 5.889878 4 H s 150 5.889887 8 H s - 10 -4.205117 1 Li s 69 -4.205082 5 Li s - 98 -4.205087 6 Li s 127 -4.205134 7 Li s - 11 -0.608189 1 Li px 12 -0.608197 1 Li py + 33 5.771791 2 H s 43 5.771805 3 H s + 53 5.771815 4 H s 150 5.771819 8 H s + 10 -4.117490 1 Li s 69 -4.117450 5 Li s + 98 -4.117416 6 Li s 127 -4.117323 7 Li s + 11 -0.582812 1 Li px 12 -0.582822 1 Li py - Vector 58 Occ=0.000000D+00 E= 2.769448D-01 - MO Center= 2.6D-06, 1.4D-06, -1.3D-05, r^2= 1.1D+01 + Vector 58 Occ=0.000000D+00 E= 2.757620D-01 + MO Center= -5.4D-06, -1.6D-06, 5.3D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.708431 2 H s 43 8.708388 3 H s - 53 8.708392 4 H s 150 8.708416 8 H s - 10 -5.883645 1 Li s 69 -5.883569 5 Li s - 98 -5.883775 6 Li s 127 -5.883866 7 Li s - 32 -4.025163 2 H s 42 -4.025368 3 H s + 33 8.636391 2 H s 43 8.636396 3 H s + 53 8.636418 4 H s 150 8.636391 8 H s + 10 -5.819640 1 Li s 69 -5.819578 5 Li s + 98 -5.819526 6 Li s 127 -5.819411 7 Li s + 32 -4.028096 2 H s 42 -4.028020 3 H s - Vector 59 Occ=0.000000D+00 E= 2.917425D-01 - MO Center= 4.5D-06, 2.4D-05, 1.4D-06, r^2= 1.0D+01 + Vector 59 Occ=0.000000D+00 E= 2.913575D-01 + MO Center= 4.0D-01, 2.9D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.931242 1 Li dyz 87 -0.931458 5 Li dyz - 116 -0.931311 6 Li dyz 145 0.931519 7 Li dyz - 7 0.704536 1 Li px 66 -0.704930 5 Li px - 95 -0.704596 6 Li px 124 0.705102 7 Li px - 26 -0.584703 1 Li dxz 85 0.584751 5 Li dxz + 65 13.628340 5 Li s 69 7.276193 5 Li s + 67 -6.083906 5 Li py 68 5.987407 5 Li pz + 94 -5.992462 6 Li s 66 -5.917421 5 Li px + 6 -4.702820 1 Li s 32 3.338210 2 H s + 98 -3.199754 6 Li s 96 -3.001679 6 Li py - Vector 60 Occ=0.000000D+00 E= 2.917425D-01 - MO Center= -4.3D-06, -1.9D-05, 2.1D-05, r^2= 1.0D+01 + Vector 60 Occ=0.000000D+00 E= 2.913598D-01 + MO Center= 2.9D-02, -5.2D-01, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.875451 1 Li dxy 84 0.875146 5 Li dxy - 113 -0.875299 6 Li dxy 142 -0.875341 7 Li dxy - 26 -0.737749 1 Li dxz 85 0.737901 5 Li dxz - 114 -0.738058 6 Li dxz 143 0.737863 7 Li dxz - 9 0.662870 1 Li pz 68 0.662207 5 Li pz + 94 -11.491851 6 Li s 6 10.797740 1 Li s + 98 -6.135818 6 Li s 10 5.765296 1 Li s + 95 5.317433 6 Li px 97 5.174409 6 Li pz + 7 5.037685 1 Li px 9 4.894025 1 Li pz + 96 -4.676777 6 Li py 8 4.320652 1 Li py - Vector 61 Occ=0.000000D+00 E= 2.932989D-01 - MO Center= -8.0D-02, 7.7D-02, 5.6D-01, r^2= 1.4D+01 + Vector 61 Occ=0.000000D+00 E= 2.913611D-01 + MO Center= -4.3D-01, 2.3D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 12.109326 7 Li s 94 -10.542165 6 Li s - 127 6.522994 7 Li s 98 -5.679062 6 Li s - 124 5.505480 7 Li px 125 -5.527799 7 Li py - 126 -4.955206 7 Li pz 95 4.875753 6 Li px - 96 -4.898183 6 Li py 97 4.145296 6 Li pz + 123 13.337822 7 Li s 6 -7.110688 1 Li s + 127 7.122149 7 Li s 125 -6.022510 7 Li py + 126 -5.859140 7 Li pz 124 5.723436 7 Li px + 94 -4.614827 6 Li s 10 -3.796723 1 Li s + 8 -3.509266 1 Li py 9 -3.345583 1 Li pz - Vector 62 Occ=0.000000D+00 E= 2.933009D-01 - MO Center= -1.6D-01, -3.1D-01, -4.7D-02, r^2= 1.4D+01 + Vector 62 Occ=0.000000D+00 E= 2.915230D-01 + MO Center= -1.7D-07, 2.3D-06, 7.6D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 11.078416 1 Li s 94 -8.743514 6 Li s - 123 -6.513842 7 Li s 10 5.968733 1 Li s - 9 5.328607 1 Li pz 7 4.713313 1 Li px - 98 -4.709694 6 Li s 8 4.585280 1 Li py - 97 4.390227 6 Li pz 65 4.178934 5 Li s + 25 0.915266 1 Li dxy 84 0.915316 5 Li dxy + 113 -0.915302 6 Li dxy 142 -0.915277 7 Li dxy + 9 0.691071 1 Li pz 68 0.691164 5 Li pz + 97 -0.691094 6 Li pz 126 -0.691061 7 Li pz + 26 -0.648868 1 Li dxz 85 0.648836 5 Li dxz - Vector 63 Occ=0.000000D+00 E= 2.933036D-01 - MO Center= 2.4D-01, 2.3D-01, -5.2D-01, r^2= 1.4D+01 + Vector 63 Occ=0.000000D+00 E= 2.915230D-01 + MO Center= -1.1D-04, -1.6D-04, 1.4D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 13.285052 5 Li s 6 -8.403361 1 Li s - 69 7.157621 5 Li s 66 -5.952417 5 Li px - 67 -5.969824 5 Li py 68 5.618361 5 Li pz - 10 -4.526704 1 Li s 7 -3.991202 1 Li px - 8 -4.008562 1 Li py 32 3.173395 2 H s + 28 0.903533 1 Li dyz 87 -0.902243 5 Li dyz + 116 -0.903770 6 Li dyz 145 0.902702 7 Li dyz + 7 0.681920 1 Li px 26 -0.682856 1 Li dxz + 66 -0.681058 5 Li px 85 0.682040 5 Li dxz + 95 -0.684258 6 Li px 114 -0.681893 6 Li dxz - Vector 64 Occ=0.000000D+00 E= 3.007204D-01 - MO Center= 1.6D-01, -1.9D-01, -2.6D-01, r^2= 9.4D+00 + Vector 64 Occ=0.000000D+00 E= 3.005490D-01 + MO Center= 2.2D-01, 2.3D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.130957 1 Li dzz 88 -1.130954 5 Li dzz - 27 -0.983964 1 Li dyy 115 0.983966 6 Li dyy - 9 0.930375 1 Li pz 68 -0.930419 5 Li pz - 83 0.881044 5 Li dxx 112 -0.881038 6 Li dxx - 8 -0.809529 1 Li py 96 0.809497 6 Li py + 86 -1.047729 5 Li dyy 144 1.047730 7 Li dyy + 83 1.011679 5 Li dxx 112 -1.011678 6 Li dxx + 117 0.975541 6 Li dzz 146 -0.975537 7 Li dzz + 67 0.840530 5 Li py 125 -0.840552 7 Li py + 66 -0.811605 5 Li px 95 0.811618 6 Li px - Vector 65 Occ=0.000000D+00 E= 3.007204D-01 - MO Center= -3.0D-01, 5.4D-03, -3.7D-03, r^2= 9.5D+00 + Vector 65 Occ=0.000000D+00 E= 3.005491D-01 + MO Center= -3.1D-01, 3.5D-02, -4.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.229446 1 Li dxx 141 -1.229446 7 Li dxx - 7 1.011486 1 Li px 124 -1.011450 7 Li px - 86 -0.732514 5 Li dyy 144 0.732515 7 Li dyy - 27 -0.714590 1 Li dyy 115 0.714589 6 Li dyy - 67 0.602590 5 Li py 125 -0.602631 7 Li py + 24 1.224858 1 Li dxx 141 -1.224861 7 Li dxx + 7 0.982627 1 Li px 124 -0.982656 7 Li px + 29 -0.774446 1 Li dzz 88 0.774446 5 Li dzz + 9 -0.621293 1 Li pz 68 0.621318 5 Li pz + 117 -0.616681 6 Li dzz 146 0.616677 7 Li dzz - Vector 66 Occ=0.000000D+00 E= 3.007205D-01 - MO Center= 1.5D-01, 1.8D-01, 2.7D-01, r^2= 9.4D+00 + Vector 66 Occ=0.000000D+00 E= 3.005491D-01 + MO Center= 9.6D-02, -2.7D-01, -1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 1.140858 6 Li dzz 146 -1.140851 7 Li dzz - 86 -0.979821 5 Li dyy 144 0.979820 7 Li dyy - 97 -0.938668 6 Li pz 126 0.938485 7 Li pz - 83 0.857572 5 Li dxx 112 -0.857576 6 Li dxx - 67 0.806128 5 Li py 125 -0.806131 7 Li py + 27 1.155935 1 Li dyy 115 -1.155936 6 Li dyy + 29 -0.969178 1 Li dzz 88 0.969179 5 Li dzz + 8 0.927329 1 Li py 96 -0.927356 6 Li py + 9 -0.777524 1 Li pz 68 0.777534 5 Li pz + 83 -0.699440 5 Li dxx 112 0.699441 6 Li dxx - Vector 67 Occ=0.000000D+00 E= 3.450918D-01 - MO Center= 4.5D-02, 5.3D-01, 4.4D-02, r^2= 1.5D+01 + Vector 67 Occ=0.000000D+00 E= 3.440583D-01 + MO Center= -5.2D-01, -1.0D-01, 9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 6.413050 5 Li py 125 -6.413152 7 Li py - 66 -3.524593 5 Li px 95 3.524562 6 Li px - 97 -3.430317 6 Li pz 126 3.430350 7 Li pz - 85 -3.354907 5 Li dxz 143 3.354797 7 Li dxz - 71 -3.143207 5 Li py 129 3.143101 7 Li py + 7 6.375638 1 Li px 124 -6.375622 7 Li px + 8 -3.920535 1 Li py 96 3.920546 6 Li py + 97 3.647209 6 Li pz 126 -3.647199 7 Li pz + 28 -3.333415 1 Li dyz 145 3.333403 7 Li dyz + 11 -3.128224 1 Li px 128 3.128270 7 Li px - Vector 68 Occ=0.000000D+00 E= 3.450918D-01 - MO Center= 2.3D-01, -8.2D-02, -3.1D-01, r^2= 1.5D+01 + Vector 68 Occ=0.000000D+00 E= 3.440584D-01 + MO Center= 8.1D-02, -1.9D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 5.630627 1 Li pz 68 -5.630551 5 Li pz - 66 -5.241487 5 Li px 95 5.241590 6 Li px - 7 -3.080724 1 Li px 124 3.080846 7 Li px - 25 -2.945324 1 Li dxy 84 2.945569 5 Li dxy - 13 -2.759673 1 Li pz 72 2.759608 5 Li pz + 9 5.869403 1 Li pz 68 -5.869398 5 Li pz + 8 -4.989322 1 Li py 96 4.989302 6 Li py + 67 -3.200434 5 Li py 125 3.200418 7 Li py + 25 -3.068758 1 Li dxy 84 3.068778 5 Li dxy + 13 -2.879877 1 Li pz 72 2.879838 5 Li pz - Vector 69 Occ=0.000000D+00 E= 3.450919D-01 - MO Center= -2.8D-01, -4.5D-01, 2.7D-01, r^2= 1.5D+01 + Vector 69 Occ=0.000000D+00 E= 3.440586D-01 + MO Center= 4.3D-01, 2.9D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 5.896828 1 Li py 96 -5.896886 6 Li py - 7 -4.784889 1 Li px 124 4.784958 7 Li px - 97 -4.719140 6 Li pz 126 4.719203 7 Li pz - 26 -3.084824 1 Li dxz 114 3.084667 6 Li dxz - 12 -2.890115 1 Li py 100 2.890169 6 Li py + 66 5.851149 5 Li px 95 -5.851102 6 Li px + 67 -4.873080 5 Li py 125 4.873073 7 Li py + 97 4.769453 6 Li pz 126 -4.769445 7 Li pz + 87 -3.059164 5 Li dyz 116 3.059286 6 Li dyz + 70 -2.870947 5 Li px 99 2.870857 6 Li px - Vector 70 Occ=0.000000D+00 E= 3.628109D-01 - MO Center= 7.9D-02, -8.6D-02, 3.1D-01, r^2= 1.1D+01 + Vector 70 Occ=0.000000D+00 E= 3.620011D-01 + MO Center= 2.9D-01, 1.4D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 10.658748 6 Li s 127 -8.127457 7 Li s - 94 5.328360 6 Li s 42 -4.653184 3 H s - 123 -4.062880 7 Li s 52 3.547929 4 H s - 95 -3.221941 6 Li px 96 3.054079 6 Li py - 124 -2.960529 7 Li px 125 2.793008 7 Li py + 69 11.183395 5 Li s 98 -6.826476 6 Li s + 65 5.640133 5 Li s 32 -4.887386 2 H s + 94 -3.442698 6 Li s 67 -3.164835 5 Li py + 68 3.114905 5 Li pz 42 2.983245 3 H s + 33 -2.771901 2 H s 96 -2.705535 6 Li py - Vector 71 Occ=0.000000D+00 E= 3.628122D-01 - MO Center= -2.2D-01, -6.9D-02, -2.9D-02, r^2= 1.1D+01 + Vector 71 Occ=0.000000D+00 E= 3.620026D-01 + MO Center= 3.2D-02, -1.8D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 9.593534 1 Li s 127 -8.005048 7 Li s - 6 4.795799 1 Li s 98 -4.385860 6 Li s - 149 -4.188045 8 H s 123 -4.001808 7 Li s - 9 3.678402 1 Li pz 126 3.514581 7 Li pz - 52 3.494578 4 H s 97 3.141477 6 Li pz + 98 9.423945 6 Li s 10 -7.129125 1 Li s + 127 -5.559676 7 Li s 94 4.752937 6 Li s + 42 -4.118641 3 H s 95 -3.756548 6 Li px + 6 -3.595388 1 Li s 7 -3.514299 1 Li px + 124 -3.348800 7 Li px 69 3.264525 5 Li s - Vector 72 Occ=0.000000D+00 E= 3.628140D-01 - MO Center= 1.5D-01, 1.5D-01, -2.8D-01, r^2= 1.1D+01 + Vector 72 Occ=0.000000D+00 E= 3.620037D-01 + MO Center= -3.2D-01, 3.7D-02, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 11.348991 5 Li s 10 -6.528669 1 Li s - 65 5.673507 5 Li s 32 -4.954533 2 H s - 6 -3.263950 1 Li s 66 -3.171976 5 Li px - 67 -3.050007 5 Li py 149 2.850375 8 H s - 33 -2.808602 2 H s 127 -2.691547 7 Li s + 127 10.036975 7 Li s 10 -8.934337 1 Li s + 123 5.062035 7 Li s 6 -4.505881 1 Li s + 52 -4.386491 4 H s 149 3.904486 8 H s + 125 -3.155385 7 Li py 126 -3.091957 7 Li pz + 8 -3.039029 1 Li py 9 -2.975762 1 Li pz - Vector 73 Occ=0.000000D+00 E= 3.788011D-01 - MO Center= 5.2D-06, 2.4D-07, -5.4D-06, r^2= 9.0D+00 + Vector 73 Occ=0.000000D+00 E= 3.783797D-01 + MO Center= -9.6D-07, -2.8D-06, 3.6D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.237733 1 Li dzz 88 1.237763 5 Li dzz - 117 1.237740 6 Li dzz 146 1.237698 7 Li dzz - 27 -0.877654 1 Li dyy 86 -0.877602 5 Li dyy - 115 -0.877594 6 Li dyy 144 -0.877640 7 Li dyy - 9 0.625352 1 Li pz 68 0.625340 5 Li pz + 24 1.189762 1 Li dxx 83 1.189758 5 Li dxx + 112 1.189751 6 Li dxx 141 1.189753 7 Li dxx + 27 -0.991123 1 Li dyy 86 -0.991112 5 Li dyy + 115 -0.991111 6 Li dyy 144 -0.991099 7 Li dyy + 7 0.603347 1 Li px 66 -0.603361 5 Li px - Vector 74 Occ=0.000000D+00 E= 3.788011D-01 - MO Center= -2.4D-07, -2.8D-06, -5.3D-06, r^2= 9.0D+00 + Vector 74 Occ=0.000000D+00 E= 3.783797D-01 + MO Center= -3.0D-06, 4.1D-06, 4.6D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.221300 1 Li dxx 83 1.221294 5 Li dxx - 112 1.221308 6 Li dxx 141 1.221303 7 Li dxx - 27 -0.922514 1 Li dyy 86 -0.922500 5 Li dyy - 115 -0.922535 6 Li dyy 144 -0.922516 7 Li dyy - 7 0.616981 1 Li px 66 -0.616985 5 Li px + 29 1.259106 1 Li dzz 88 1.259116 5 Li dzz + 117 1.259133 6 Li dzz 146 1.259142 7 Li dzz + 27 -0.801566 1 Li dyy 86 -0.801607 5 Li dyy + 115 -0.801595 6 Li dyy 144 -0.801607 7 Li dyy + 9 0.638456 1 Li pz 68 0.638495 5 Li pz - Vector 75 Occ=0.000000D+00 E= 3.940032D-01 - MO Center= 3.9D-01, -3.6D-01, -6.3D-01, r^2= 1.2D+01 + Vector 75 Occ=0.000000D+00 E= 3.934222D-01 + MO Center= -5.0D-01, -3.8D-01, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 10.737140 4 H s 127 10.141602 7 Li s - 42 -5.819264 3 H s 98 -5.496456 6 Li s - 53 -3.798776 4 H s 97 3.238475 6 Li pz - 7 -3.063429 1 Li px 67 3.019626 5 Li py - 149 -2.832970 8 H s 10 -2.675997 1 Li s + 32 10.860783 2 H s 69 10.159890 5 Li s + 149 -4.872264 8 H s 10 -4.557863 1 Li s + 42 -4.049858 3 H s 33 -3.842562 2 H s + 98 -3.788546 6 Li s 9 -3.215730 1 Li pz + 95 3.169073 6 Li px 125 3.049348 7 Li py - Vector 76 Occ=0.000000D+00 E= 3.940044D-01 - MO Center= -1.3D-01, 6.0D-01, -6.5D-02, r^2= 1.3D+01 + Vector 76 Occ=0.000000D+00 E= 3.934230D-01 + MO Center= 5.3D-03, 7.4D-01, 4.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 9.106763 3 H s 98 8.602432 6 Li s - 149 -7.878942 8 H s 10 -7.442851 1 Li s - 32 -3.420423 2 H s 43 -3.222039 3 H s - 69 -3.231078 5 Li s 8 -2.919275 1 Li py - 150 2.787800 8 H s 66 2.657825 5 Li px + 149 9.004381 8 H s 42 -8.944621 3 H s + 10 8.424047 1 Li s 98 -8.368014 6 Li s + 150 -3.185917 8 H s 43 3.164775 3 H s + 8 2.931457 1 Li py 96 -2.944201 6 Li py + 124 -2.473753 7 Li px 66 -2.454252 5 Li px - Vector 77 Occ=0.000000D+00 E= 3.940052D-01 - MO Center= -2.7D-01, -2.4D-01, 7.0D-01, r^2= 1.3D+01 + Vector 77 Occ=0.000000D+00 E= 3.934237D-01 + MO Center= 4.9D-01, -3.7D-01, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 10.251266 2 H s 69 9.684817 5 Li s - 149 -7.143756 8 H s 10 -6.748824 1 Li s - 33 -3.627303 2 H s 9 -3.185029 1 Li pz - 95 2.888420 6 Li px 125 2.826281 7 Li py - 68 2.528722 5 Li pz 150 2.527642 8 H s + 52 10.826242 4 H s 127 10.129128 7 Li s + 42 -4.998122 3 H s 98 -4.676244 6 Li s + 149 -4.070732 8 H s 53 -3.830680 4 H s + 10 -3.808603 1 Li s 97 3.213525 6 Li pz + 7 -3.160873 1 Li px 67 3.029771 5 Li py - Vector 78 Occ=0.000000D+00 E= 4.378621D-01 - MO Center= -3.9D-06, -2.1D-06, 6.6D-07, r^2= 1.2D+01 + Vector 78 Occ=0.000000D+00 E= 4.367460D-01 + MO Center= 2.4D-06, 1.5D-06, 1.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.126497 1 Li s 65 3.126473 5 Li s - 94 3.126493 6 Li s 123 3.126500 7 Li s - 24 -1.522573 1 Li dxx 27 -1.522574 1 Li dyy - 29 -1.522570 1 Li dzz 83 -1.522571 5 Li dxx - 86 -1.522570 5 Li dyy 88 -1.522571 5 Li dzz + 6 3.139687 1 Li s 65 3.139700 5 Li s + 94 3.139741 6 Li s 123 3.139740 7 Li s + 24 -1.527929 1 Li dxx 27 -1.527932 1 Li dyy + 29 -1.527929 1 Li dzz 83 -1.527933 5 Li dxx + 86 -1.527930 5 Li dyy 88 -1.527934 5 Li dzz - Vector 79 Occ=0.000000D+00 E= 4.548475D-01 - MO Center= 1.7D-06, 1.2D-07, 3.7D-06, r^2= 9.6D+00 + Vector 79 Occ=0.000000D+00 E= 4.545316D-01 + MO Center= 3.8D-06, 2.3D-06, 4.5D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.507126 1 Li px 66 -1.507139 5 Li px - 95 -1.507140 6 Li px 124 1.507147 7 Li px - 24 1.259608 1 Li dxx 83 1.259613 5 Li dxx - 112 1.259608 6 Li dxx 141 1.259612 7 Li dxx - 8 -1.173249 1 Li py 67 1.173248 5 Li py + 9 1.567886 1 Li pz 68 1.567904 5 Li pz + 97 -1.567911 6 Li pz 126 -1.567890 7 Li pz + 29 1.310756 1 Li dzz 88 1.310758 5 Li dzz + 117 1.310758 6 Li dzz 146 1.310754 7 Li dzz + 8 -0.967343 1 Li py 67 0.967359 5 Li py - Vector 80 Occ=0.000000D+00 E= 4.548475D-01 - MO Center= -1.3D-06, -5.8D-07, -4.4D-06, r^2= 9.6D+00 + Vector 80 Occ=0.000000D+00 E= 4.545316D-01 + MO Center= -2.3D-06, 4.9D-07, -2.7D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.547548 1 Li pz 68 1.547523 5 Li pz - 97 -1.547509 6 Li pz 126 -1.547529 7 Li pz - 29 1.293373 1 Li dzz 88 1.293367 5 Li dzz - 117 1.293371 6 Li dzz 146 1.293354 7 Li dzz - 8 -1.062907 1 Li py 67 1.062914 5 Li py + 7 1.463726 1 Li px 66 -1.463741 5 Li px + 95 -1.463715 6 Li px 124 1.463727 7 Li px + 8 -1.251957 1 Li py 67 1.251947 5 Li py + 96 -1.251953 6 Li py 125 1.251947 7 Li py + 24 1.223670 1 Li dxx 83 1.223676 5 Li dxx - Vector 81 Occ=0.000000D+00 E= 4.833000D-01 - MO Center= -5.5D-02, 7.3D-02, -6.1D-02, r^2= 7.8D+00 + Vector 81 Occ=0.000000D+00 E= 4.830071D-01 + MO Center= -8.1D-02, -4.7D-02, 3.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.877595 6 Li s 98 2.240477 6 Li s - 6 -2.092869 1 Li s 66 -1.580573 5 Li px - 123 -1.581333 7 Li s 126 -1.450210 7 Li pz - 124 -1.401616 7 Li px 7 -1.368739 1 Li px - 8 1.273806 1 Li py 68 -1.271263 5 Li pz + 65 4.651945 5 Li s 94 -2.807394 6 Li s + 69 2.071864 5 Li s 9 1.778970 1 Li pz + 126 1.661732 7 Li pz 97 1.577492 6 Li pz + 123 -1.481975 7 Li s 68 1.460276 5 Li pz + 25 -1.393408 1 Li dxy 125 -1.391870 7 Li py - Vector 82 Occ=0.000000D+00 E= 4.833003D-01 - MO Center= 8.9D-02, 1.3D-02, 1.8D-02, r^2= 7.8D+00 + Vector 82 Occ=0.000000D+00 E= 4.830072D-01 + MO Center= 1.1D-02, -1.5D-02, -9.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.242953 1 Li s 123 -3.583485 7 Li s - 10 1.949166 1 Li s 96 1.873152 6 Li py - 67 1.830765 5 Li py 125 1.668434 7 Li py - 127 -1.646218 7 Li s 8 1.626056 1 Li py - 114 -1.436755 6 Li dxz 85 -1.383024 5 Li dxz + 123 4.203614 7 Li s 94 -3.657440 6 Li s + 127 1.872299 7 Li s 7 1.824081 1 Li px + 66 1.789392 5 Li px 98 -1.629050 6 Li s + 95 1.610611 6 Li px 124 1.575900 7 Li px + 67 -1.428667 5 Li py 28 -1.406929 1 Li dyz - Vector 83 Occ=0.000000D+00 E= 4.833004D-01 - MO Center= -3.4D-02, -8.5D-02, 4.3D-02, r^2= 7.8D+00 + Vector 83 Occ=0.000000D+00 E= 4.830074D-01 + MO Center= 7.0D-02, 6.2D-02, 5.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 4.639426 5 Li s 123 -2.957743 7 Li s - 69 2.131418 5 Li s 95 -1.768813 6 Li px - 7 -1.660724 1 Li px 124 -1.554664 7 Li px - 9 1.447501 1 Li pz 66 -1.446572 5 Li px - 116 1.380566 6 Li dyz 127 -1.358740 7 Li s + 6 4.864880 1 Li s 10 2.166897 1 Li s + 123 -2.005274 7 Li s 94 -1.621459 6 Li s + 68 1.563337 5 Li pz 96 1.430799 6 Li py + 97 1.381596 6 Li pz 126 1.357201 7 Li pz + 124 1.298077 7 Li px 67 1.249056 5 Li py - Vector 84 Occ=0.000000D+00 E= 5.238234D-01 - MO Center= -1.4D-01, 1.3D-01, 5.3D-01, r^2= 8.7D+00 + Vector 84 Occ=0.000000D+00 E= 5.228004D-01 + MO Center= 4.9D-01, 2.6D-01, -2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 10.220458 7 Li s 98 -7.861136 6 Li s - 52 -5.206448 4 H s 42 4.004604 3 H s - 126 3.495362 7 Li pz 124 -3.454472 7 Li px - 125 3.451221 7 Li py 146 -3.092791 7 Li dzz - 53 2.919082 4 H s 141 -2.778830 7 Li dxx + 69 10.839376 5 Li s 98 -6.452568 6 Li s + 32 -5.533531 2 H s 66 3.701782 5 Li px + 67 3.671182 5 Li py 68 -3.661713 5 Li pz + 42 3.294076 3 H s 83 -3.204134 5 Li dxx + 33 3.046069 2 H s 86 -3.020251 5 Li dyy + + Vector 85 Occ=0.000000D+00 E= 5.228009D-01 + MO Center= -6.5D-03, 1.2D-02, 4.7D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -8.933583 7 Li s 98 8.776309 6 Li s + 52 4.560770 4 H s 42 -4.480402 3 H s + 126 -3.079754 7 Li pz 97 3.028057 6 Li pz + 125 -3.028366 7 Li py 96 -2.974066 6 Li py + 124 2.986788 7 Li px 95 2.932508 6 Li px + + Vector 86 Occ=0.000000D+00 E= 5.228014D-01 + MO Center= -4.8D-01, -2.8D-01, -2.4D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.887015 1 Li s 127 -6.292469 7 Li s + 149 -5.557932 8 H s 7 -3.716556 1 Li px + 8 -3.688380 1 Li py 9 -3.678443 1 Li pz + 24 -3.208842 1 Li dxx 52 3.212406 4 H s + 150 3.059558 8 H s 27 -3.039534 1 Li dyy + + Vector 87 Occ=0.000000D+00 E= 5.686531D-01 + MO Center= -2.1D-01, -1.5D-01, 3.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.919176 2 H s 33 3.184418 2 H s + 9 -2.568795 1 Li pz 29 -2.350431 1 Li dzz + 68 2.344025 5 Li pz 95 2.266107 6 Li px + 149 -2.191564 8 H s 112 -2.107213 6 Li dxx + 88 2.043560 5 Li dzz 125 1.976799 7 Li py + + Vector 88 Occ=0.000000D+00 E= 5.686534D-01 + MO Center= -3.7D-02, 3.6D-01, -2.8D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.425288 3 H s 149 -3.138445 8 H s + 43 2.783209 3 H s 8 -2.657165 1 Li py + 96 2.619840 6 Li py 150 -2.549919 8 H s + 27 -2.385321 1 Li dyy 115 2.334366 6 Li dyy + 66 1.798854 5 Li px 83 -1.695708 5 Li dxx + + Vector 89 Occ=0.000000D+00 E= 5.686539D-01 + MO Center= 2.4D-01, -2.1D-01, -2.8D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 4.029536 4 H s 53 3.274052 4 H s + 97 2.476399 6 Li pz 7 -2.342160 1 Li px + 117 -2.284241 6 Li dzz 24 -2.176375 1 Li dxx + 67 2.184906 5 Li py 126 -2.181721 7 Li pz + 86 -2.050042 5 Li dyy 124 1.995631 7 Li px + + Vector 90 Occ=0.000000D+00 E= 5.902376D-01 + MO Center= -2.9D-06, 9.6D-07, 1.0D-05, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.918660 2 H s 43 8.918629 3 H s + 53 8.918621 4 H s 150 8.918675 8 H s + 10 -5.965420 1 Li s 69 -5.965340 5 Li s + 98 -5.965383 6 Li s 127 -5.965400 7 Li s + 32 -4.483243 2 H s 42 -4.483330 3 H s + + Vector 91 Occ=0.000000D+00 E= 5.971345D-01 + MO Center= 2.2D-01, -1.5D-01, -2.7D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.694377 1 Li pz 68 -3.694296 5 Li pz + 66 -3.437671 5 Li px 95 3.437567 6 Li px + 8 -2.704196 1 Li py 25 -2.699971 1 Li dxy + 84 2.699983 5 Li dxy 96 2.704269 6 Li py + 87 2.512364 5 Li dyz 116 -2.512362 6 Li dyz + + Vector 92 Occ=0.000000D+00 E= 5.971345D-01 + MO Center= 6.0D-02, 3.4D-01, 6.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 4.102155 5 Li py 125 -4.102152 7 Li py + 85 -2.998055 5 Li dxz 143 2.998022 7 Li dxz + 97 -2.555702 6 Li pz 126 2.555642 7 Li pz + 66 -2.315576 5 Li px 95 2.315519 6 Li px + 113 1.867825 6 Li dxy 142 -1.867806 7 Li dxy + + Vector 93 Occ=0.000000D+00 E= 5.971346D-01 + MO Center= -2.8D-01, -1.9D-01, 2.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.716043 1 Li px 124 -3.716093 7 Li px + 97 3.179931 6 Li pz 126 -3.179857 7 Li pz + 8 -3.132209 1 Li py 96 3.132162 6 Li py + 28 -2.715880 1 Li dyz 145 2.715877 7 Li dyz + 113 -2.324006 6 Li dxy 142 2.323992 7 Li dxy + + Vector 94 Occ=0.000000D+00 E= 6.674874D-01 + MO Center= 5.3D-01, 3.4D-01, -3.6D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 12.321510 5 Li s 94 -6.189103 6 Li s + 67 -6.124163 5 Li py 68 6.055607 5 Li pz + 66 -5.644587 5 Li px 96 -3.750107 6 Li py + 97 3.681425 6 Li pz 6 -3.306879 1 Li s + 123 -2.825565 7 Li s 8 -2.634248 1 Li py + + Vector 95 Occ=0.000000D+00 E= 6.674902D-01 + MO Center= 1.0D-01, -4.7D-01, 2.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 10.785629 6 Li s 6 -7.976604 1 Li s + 95 -6.018957 6 Li px 97 -5.007574 6 Li pz + 7 -4.931364 1 Li px 123 -4.950677 7 Li s + 96 4.576136 6 Li py 9 -3.920081 1 Li pz + 124 -3.759933 7 Li px 8 -2.687514 1 Li py + + Vector 96 Occ=0.000000D+00 E= 6.674915D-01 + MO Center= -6.3D-01, 1.2D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 11.148887 7 Li s 6 -9.068017 1 Li s + 125 -5.818459 7 Li py 126 -5.696787 7 Li pz + 8 -5.012813 1 Li py 9 -4.891171 1 Li pz + 124 4.612918 7 Li px 7 -3.213889 1 Li px + 145 2.585031 7 Li dyz 28 -2.427220 1 Li dyz + + Vector 97 Occ=0.000000D+00 E= 9.577784D-01 + MO Center= -2.2D-02, -2.0D-02, -1.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.153894 5 Li px 95 -1.153902 6 Li px + 67 -1.095273 5 Li py 125 1.095287 7 Li py + 97 0.980923 6 Li pz 126 -0.980928 7 Li pz + 83 -0.778535 5 Li dxx 112 0.778538 6 Li dxx + 86 0.738983 5 Li dyy 144 -0.738993 7 Li dyy + + Vector 98 Occ=0.000000D+00 E= 9.577786D-01 + MO Center= 4.9D-04, -5.4D-04, 3.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.328706 1 Li pz 68 -1.328690 5 Li pz + 29 0.896490 1 Li dzz 88 -0.896461 5 Li dzz + 67 -0.708062 5 Li py 125 0.708056 7 Li py + 8 -0.685345 1 Li py 96 0.685370 6 Li py + 7 -0.643328 1 Li px 124 0.643351 7 Li px + + Vector 99 Occ=0.000000D+00 E= 9.577786D-01 + MO Center= 2.2D-02, 2.0D-02, -1.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.158836 1 Li px 124 -1.158854 7 Li px + 8 -1.127062 1 Li py 96 1.127044 6 Li py + 97 0.896372 6 Li pz 126 -0.896360 7 Li pz + 24 0.781860 1 Li dxx 141 -0.781892 7 Li dxx + 27 -0.760442 1 Li dyy 115 0.760409 6 Li dyy + + Vector 100 Occ=0.000000D+00 E= 9.636625D-01 + MO Center= -1.3D-07, 6.7D-07, 6.4D-07, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.625056 1 Li s 65 3.625128 5 Li s + 94 3.625125 6 Li s 123 3.625112 7 Li s + 24 -1.517294 1 Li dxx 27 -1.517276 1 Li dyy + 29 -1.517271 1 Li dzz 83 -1.517281 5 Li dxx + 86 -1.517280 5 Li dyy 88 -1.517290 5 Li dzz + + Vector 101 Occ=0.000000D+00 E= 9.912655D-01 + MO Center= -1.7D-01, -1.2D-01, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.328484 5 Li s 32 5.511509 2 H s + 65 3.065506 5 Li s 98 -3.042420 6 Li s + 42 -2.649642 3 H s 10 -1.905057 1 Li s + 149 -1.659144 8 H s 33 -1.576799 2 H s + 94 -1.473731 6 Li s 127 -1.381049 7 Li s + + Vector 102 Occ=0.000000D+00 E= 9.912660D-01 + MO Center= -1.8D-02, 2.0D-01, -2.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.380675 6 Li s 10 -4.824365 1 Li s + 42 4.686000 3 H s 149 -4.201539 8 H s + 94 2.606391 6 Li s 6 -2.336951 1 Li s + 8 -1.460577 1 Li py 96 1.460113 6 Li py + 127 -1.387886 7 Li s 43 -1.340638 3 H s + + Vector 103 Occ=0.000000D+00 E= 9.912663D-01 + MO Center= 1.9D-01, -8.2D-02, -1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 6.107422 7 Li s 52 5.318861 4 H s + 10 -3.772134 1 Li s 149 -3.285134 8 H s + 123 2.958440 7 Li s 6 -1.827254 1 Li s + 98 -1.710273 6 Li s 53 -1.521714 4 H s + 42 -1.489462 3 H s 7 -1.414747 1 Li px + + Vector 104 Occ=0.000000D+00 E= 1.007388D+00 + MO Center= 1.1D-07, -6.3D-07, -2.2D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.632377 1 Li dxy 78 0.632379 5 Li dxy + 107 -0.632377 6 Li dxy 136 -0.632378 7 Li dxy + 29 0.580957 1 Li dzz 88 0.580951 5 Li dzz + 117 0.580950 6 Li dzz 146 0.580948 7 Li dzz + 25 -0.483479 1 Li dxy 84 -0.483479 5 Li dxy + + Vector 105 Occ=0.000000D+00 E= 1.007388D+00 + MO Center= 2.6D-07, 1.7D-07, -4.9D-07, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.621231 1 Li dxz 79 -0.621232 5 Li dxz + 108 0.621233 6 Li dxz 137 -0.621232 7 Li dxz + 27 0.570717 1 Li dyy 86 0.570711 5 Li dyy + 115 0.570711 6 Li dyy 144 0.570710 7 Li dyy + 22 -0.474078 1 Li dyz 26 -0.474957 1 Li dxz + + Vector 106 Occ=0.000000D+00 E= 1.104522D+00 + MO Center= -8.6D-07, -8.0D-08, 9.3D-08, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.574843 1 Li dxx 83 0.574841 5 Li dxx + 112 0.574838 6 Li dxx 141 0.574845 7 Li dxx + 27 -0.564538 1 Li dyy 86 -0.564539 5 Li dyy + 115 -0.564541 6 Li dyy 144 -0.564535 7 Li dyy + 7 0.524440 1 Li px 66 -0.524439 5 Li px + + Vector 107 Occ=0.000000D+00 E= 1.104522D+00 + MO Center= 9.5D-07, 4.1D-07, -1.7D-07, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.657821 1 Li dzz 88 0.657824 5 Li dzz + 117 0.657823 6 Li dzz 146 0.657820 7 Li dzz + 9 0.600142 1 Li pz 68 0.600139 5 Li pz + 97 -0.600149 6 Li pz 126 -0.600142 7 Li pz + 39 0.436768 2 H pz 49 -0.436767 3 H pz + + Vector 108 Occ=0.000000D+00 E= 1.128739D+00 + MO Center= -2.8D-02, 4.8D-02, 3.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.754726 4 H s 52 -0.971552 4 H s + 123 -0.903056 7 Li s 33 -0.880998 2 H s + 145 -0.692634 7 Li dyz 22 0.668529 1 Li dyz + 127 0.670367 7 Li s 87 -0.641923 5 Li dyz + 43 -0.636029 3 H s 116 -0.627706 6 Li dyz + + Vector 109 Occ=0.000000D+00 E= 1.128739D+00 + MO Center= 6.1D-02, -5.6D-03, 6.2D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.534986 3 H s 33 -1.392713 2 H s + 42 -0.849885 3 H s 94 -0.789964 6 Li s + 32 0.771111 2 H s 65 0.716747 5 Li s + 114 -0.687073 6 Li dxz 85 -0.678814 5 Li dxz + 20 0.656065 1 Li dxz 137 0.643907 7 Li dxz + + Vector 110 Occ=0.000000D+00 E= 1.128739D+00 + MO Center= -3.3D-02, -4.3D-02, -4.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 1.783451 8 H s 149 -0.987458 8 H s + 6 -0.917844 1 Li s 33 -0.722028 2 H s + 43 -0.690263 3 H s 10 0.681409 1 Li s + 28 -0.653501 1 Li dyz 139 0.635174 7 Li dyz + 87 -0.591900 5 Li dyz 116 -0.590057 6 Li dyz + + Vector 111 Occ=0.000000D+00 E= 1.257465D+00 + MO Center= -7.9D-02, -4.3D-02, 3.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.760363 5 Li s 32 -2.319694 2 H s + 98 -1.624925 6 Li s 42 1.365485 3 H s + 33 0.975690 2 H s 84 0.844435 5 Li dxy + 85 -0.822460 5 Li dxz 87 -0.722977 5 Li dyz + 65 0.678472 5 Li s 127 -0.672890 7 Li s + + Vector 112 Occ=0.000000D+00 E= 1.257465D+00 + MO Center= 1.7D-03, -3.0D-03, -7.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -2.284155 7 Li s 98 2.221780 6 Li s + 52 1.919440 4 H s 42 -1.867072 3 H s + 53 -0.807321 4 H s 145 -0.800377 7 Li dyz + 43 0.785312 3 H s 116 -0.786733 6 Li dyz + 143 0.670583 7 Li dxz 114 0.656938 6 Li dxz + + Vector 113 Occ=0.000000D+00 E= 1.257465D+00 + MO Center= 7.8D-02, 4.6D-02, 3.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.762817 1 Li s 149 -2.321733 8 H s + 127 -1.589086 7 Li s 52 1.335381 4 H s + 150 0.976530 8 H s 25 0.853087 1 Li dxy + 26 0.811379 1 Li dxz 98 -0.786428 6 Li s + 28 0.727507 1 Li dyz 6 0.679049 1 Li s + + Vector 114 Occ=0.000000D+00 E= 1.331635D+00 + MO Center= 4.2D-07, 9.3D-07, 2.9D-07, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.258747 2 H s 43 3.258747 3 H s + 53 3.258750 4 H s 150 3.258756 8 H s + 32 -2.947074 2 H s 42 -2.947073 3 H s + 52 -2.947079 4 H s 149 -2.947088 8 H s + 6 1.814692 1 Li s 65 1.814671 5 Li s + + Vector 115 Occ=0.000000D+00 E= 1.367826D+00 + MO Center= 1.2D-01, 1.4D-01, 1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.460954 5 Li py 125 1.460966 7 Li py + 66 1.384129 5 Li px 95 -1.384126 6 Li px + 97 1.381530 6 Li pz 126 -1.381528 7 Li pz + 85 0.904737 5 Li dxz 143 -0.904734 7 Li dxz + 87 -0.857151 5 Li dyz 113 -0.855547 6 Li dxy + + Vector 116 Occ=0.000000D+00 E= 1.367826D+00 + MO Center= -2.2D-02, 1.8D-02, -1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.712926 1 Li pz 68 -1.712909 5 Li pz + 25 -1.060763 1 Li dxy 84 1.060766 5 Li dxy + 7 -1.039574 1 Li px 124 1.039579 7 Li px + 19 0.886798 1 Li dxy 78 -0.886799 5 Li dxy + 66 -0.862436 5 Li px 95 0.862427 6 Li px + + Vector 117 Occ=0.000000D+00 E= 1.367826D+00 + MO Center= -1.0D-01, -1.6D-01, 6.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.591275 1 Li py 96 -1.591263 6 Li py + 7 -1.377860 1 Li px 124 1.377859 7 Li px + 97 -1.020363 6 Li pz 126 1.020361 7 Li pz + 26 -0.985432 1 Li dxz 114 0.985433 6 Li dxz + 28 0.853276 1 Li dyz 145 -0.853272 7 Li dyz + + Vector 118 Occ=0.000000D+00 E= 1.393617D+00 + MO Center= 3.9D-06, 2.7D-06, -2.1D-08, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.563143 2 H pz 49 -0.563147 3 H pz + 59 -0.563148 4 H pz 156 0.563147 8 H pz + 23 0.556424 1 Li dzz 82 0.556443 5 Li dzz + 111 0.556435 6 Li dzz 140 0.556426 7 Li dzz + 37 0.377145 2 H px 47 0.377147 3 H px + + Vector 119 Occ=0.000000D+00 E= 1.393617D+00 + MO Center= 3.4D-06, 4.6D-07, 7.2D-07, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.542878 2 H py 48 0.542871 3 H py + 58 -0.542881 4 H py 155 0.542875 8 H py + 21 0.536401 1 Li dyy 80 0.536406 5 Li dyy + 109 0.536418 6 Li dyy 138 0.536389 7 Li dyy + 37 0.432525 2 H px 47 0.432526 3 H px + + Vector 120 Occ=0.000000D+00 E= 1.404607D+00 + MO Center= 3.4D-01, 2.3D-01, -2.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 10.749426 5 Li s 94 -5.011831 6 Li s + 69 4.114146 5 Li s 6 -3.420964 1 Li s + 123 -2.316698 7 Li s 83 -2.286708 5 Li dxx + 88 -2.212481 5 Li dzz 86 -2.160966 5 Li dyy + 98 -1.918191 6 Li s 32 -1.849305 2 H s + + Vector 121 Occ=0.000000D+00 E= 1.404608D+00 + MO Center= 6.5D-02, -3.7D-01, 1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 9.431582 6 Li s 6 -7.537995 1 Li s + 98 3.609784 6 Li s 123 -3.201927 7 Li s + 10 -2.885062 1 Li s 115 -2.152884 6 Li dyy + 117 -1.950588 6 Li dzz 27 1.879599 1 Li dyy + 112 -1.740163 6 Li dxx 42 -1.622572 3 H s + + Vector 122 Occ=0.000000D+00 E= 1.404608D+00 + MO Center= -4.1D-01, 1.4D-01, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.133466 7 Li s 6 -7.055503 1 Li s + 127 3.878459 7 Li s 10 -2.700421 1 Li s + 141 -2.264420 7 Li dxx 94 -2.057237 6 Li s + 146 -2.031230 7 Li dzz 144 -1.982868 7 Li dyy + 24 1.820196 1 Li dxx 52 -1.743313 4 H s + + Vector 123 Occ=0.000000D+00 E= 1.514040D+00 + MO Center= 2.4D-01, 2.2D-01, 2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.137119 5 Li px 95 -1.137122 6 Li px + 67 -1.100552 5 Li py 125 1.100555 7 Li py + 97 1.042352 6 Li pz 126 -1.042350 7 Li pz + 87 -0.942414 5 Li dyz 116 0.942414 6 Li dyz + 85 0.912107 5 Li dxz 143 -0.912106 7 Li dxz + + Vector 124 Occ=0.000000D+00 E= 1.514040D+00 + MO Center= 2.9D-02, -3.5D-02, -3.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.333850 1 Li pz 68 -1.333844 5 Li pz + 25 -1.105452 1 Li dxy 84 1.105453 5 Li dxy + 8 -0.792344 1 Li py 96 0.792346 6 Li py + 23 -0.721684 1 Li dzz 82 0.721697 5 Li dzz + 66 -0.671190 5 Li px 95 0.671192 6 Li px + + Vector 125 Occ=0.000000D+00 E= 1.514040D+00 + MO Center= -2.7D-01, -1.9D-01, 1.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.227036 1 Li px 124 -1.227043 7 Li px + 8 -1.079558 1 Li py 96 1.079550 6 Li py + 28 -1.016939 1 Li dyz 145 1.016934 7 Li dyz + 26 0.894702 1 Li dxz 114 -0.894705 6 Li dxz + 97 0.837291 6 Li pz 126 -0.837285 7 Li pz + + Vector 126 Occ=0.000000D+00 E= 1.546302D+00 + MO Center= 1.4D-05, 6.2D-06, 1.3D-05, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.645002 1 Li s 65 13.645485 5 Li s + 94 13.645588 6 Li s 123 13.645435 7 Li s + 24 -4.622630 1 Li dxx 27 -4.622620 1 Li dyy + 29 -4.622622 1 Li dzz 83 -4.622791 5 Li dxx + 86 -4.622792 5 Li dyy 88 -4.622815 5 Li dzz + + Vector 127 Occ=0.000000D+00 E= 1.554529D+00 + MO Center= -3.4D-01, -8.8D-02, 8.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.726496 5 Li s 94 -6.791719 6 Li s + 83 -3.446928 5 Li dxx 86 -3.135688 5 Li dyy + 88 -3.104316 5 Li dzz 112 2.875828 6 Li dxx + 115 2.347381 6 Li dyy 117 2.316005 6 Li dzz + 33 -1.620479 2 H s 82 -1.551825 5 Li dzz + + Vector 128 Occ=0.000000D+00 E= 1.554529D+00 + MO Center= 2.0D-02, -5.6D-02, -2.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 7.562971 7 Li s 94 -6.623629 6 Li s + 65 -3.845265 5 Li s 146 -3.028754 7 Li dzz + 6 2.906751 1 Li s 144 -2.872800 7 Li dyy + 117 2.751461 6 Li dzz 115 2.490099 6 Li dyy + 141 -2.493796 7 Li dxx 112 2.111097 6 Li dxx + + Vector 129 Occ=0.000000D+00 E= 1.554529D+00 + MO Center= 3.2D-01, 1.4D-01, 1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.182323 1 Li s 123 -5.871496 7 Li s + 24 -3.555443 1 Li dxx 27 -3.326688 1 Li dyy + 29 -3.310791 1 Li dzz 141 2.578125 7 Li dxx + 144 1.977771 7 Li dyy 146 1.961877 7 Li dzz + 94 -1.796205 6 Li s 150 -1.705175 8 H s + + Vector 130 Occ=0.000000D+00 E= 1.650406D+00 + MO Center= 3.6D-05, 8.7D-06, 1.3D-05, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.880842 1 Li s 65 10.882088 5 Li s + 94 10.882184 6 Li s 123 10.881385 7 Li s + 24 -3.769073 1 Li dxx 27 -3.769072 1 Li dyy + 29 -3.769069 1 Li dzz 83 -3.769718 5 Li dxx + 86 -3.769717 5 Li dyy 88 -3.769718 5 Li dzz + + Vector 131 Occ=0.000000D+00 E= 1.666130D+00 + MO Center= 8.2D-01, -2.1D-02, 2.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -11.978760 6 Li s 65 11.677479 5 Li s + 112 6.493194 6 Li dxx 115 6.465174 6 Li dyy + 117 6.465366 6 Li dzz 83 -6.331269 5 Li dxx + 86 -6.301789 5 Li dyy 88 -6.301984 5 Li dzz + 90 3.177159 6 Li s 96 3.139054 6 Li py + + Vector 132 Occ=0.000000D+00 E= 1.666131D+00 + MO Center= -2.8D-02, 2.3D-01, 1.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 10.398755 7 Li s 65 -8.437103 5 Li s + 94 -8.003251 6 Li s 6 6.044028 1 Li s + 144 -5.632513 7 Li dyy 146 -5.631463 7 Li dzz + 141 -5.597432 7 Li dxx 86 4.578777 5 Li dyy + 88 4.568229 5 Li dzz 83 4.534202 5 Li dxx + + Vector 133 Occ=0.000000D+00 E= 1.666132D+00 + MO Center= -7.9D-01, -2.1D-01, -2.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.168189 1 Li s 123 -10.087544 7 Li s + 24 -7.131221 1 Li dxx 27 -7.110515 1 Li dyy + 29 -7.110514 1 Li dzz 141 5.476224 7 Li dxx + 144 5.440598 7 Li dyy 146 5.440598 7 Li dzz + 2 -3.492540 1 Li s 8 -3.378302 1 Li py + + Vector 134 Occ=0.000000D+00 E= 2.946622D+00 + MO Center= -2.6D-05, -1.7D-05, -6.1D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.470632 2 H s 43 2.470623 3 H s + 53 2.470615 4 H s 150 2.470593 8 H s + 10 -1.873949 1 Li s 69 -1.873958 5 Li s + 98 -1.873959 6 Li s 127 -1.873963 7 Li s + 6 1.757316 1 Li s 65 1.757296 5 Li s + + Vector 135 Occ=0.000000D+00 E= 2.989156D+00 + MO Center= -7.3D-01, -4.3D-01, 3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.574666 2 H s 32 -2.105633 2 H s + 41 -1.484492 3 H s 30 -1.437024 2 H s + 33 1.382205 2 H s 42 1.214057 3 H s + 40 0.828554 3 H s 43 -0.796967 3 H s + 51 -0.722437 4 H s 65 -0.695110 5 Li s + + Vector 136 Occ=0.000000D+00 E= 2.989156D+00 + MO Center= 5.5D-02, -8.1D-02, -7.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -2.223249 4 H s 41 2.044609 3 H s + 52 1.818234 4 H s 42 -1.672139 3 H s + 50 1.240884 4 H s 53 -1.193567 4 H s + 40 -1.141178 3 H s 43 1.097644 3 H s + 123 0.600202 7 Li s 94 -0.552004 6 Li s + + Vector 137 Occ=0.000000D+00 E= 2.989157D+00 + MO Center= 6.8D-01, 5.1D-01, 4.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.621780 8 H s 149 -2.144168 8 H s + 147 -1.463319 8 H s 150 1.407530 8 H s + 51 -1.285542 4 H s 52 1.051356 4 H s + 41 -0.856256 3 H s 50 0.717512 4 H s + 6 -0.707781 1 Li s 42 0.700273 3 H s + + Vector 138 Occ=0.000000D+00 E= 4.110673D+00 + MO Center= -3.7D-01, -3.0D-01, -2.7D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.567397 2 H px 44 -0.567396 3 H px + 35 -0.521267 2 H py 55 0.521266 4 H py + 46 0.489959 3 H pz 56 -0.489958 4 H pz + 66 0.465401 5 Li px 95 -0.465402 6 Li px + 37 -0.446457 2 H px 47 0.446457 3 H px + + Vector 139 Occ=0.000000D+00 E= 4.110673D+00 + MO Center= -3.6D-02, 4.9D-02, 4.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.640740 2 H pz 153 -0.640737 8 H pz + 9 -0.525561 1 Li pz 68 0.525559 5 Li pz + 39 -0.504168 2 H pz 156 0.504166 8 H pz + 45 -0.397308 3 H py 152 0.397307 8 H py + 35 0.339237 2 H py 55 -0.339236 4 H py + + Vector 140 Occ=0.000000D+00 E= 4.110673D+00 + MO Center= 4.0D-01, 2.5D-01, -1.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.600977 4 H px 151 -0.600975 8 H px + 45 -0.507505 3 H py 152 0.507503 8 H py + 7 -0.492946 1 Li px 124 0.492944 7 Li px + 57 -0.472880 4 H px 154 0.472879 8 H px + 8 0.416276 1 Li py 46 -0.414937 3 H pz + + Vector 141 Occ=0.000000D+00 E= 4.160999D+00 + MO Center= 4.3D-01, 1.5D-01, -1.9D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.721079 5 Li s 69 -1.487493 5 Li s + 32 -1.197558 2 H s 94 -1.144912 6 Li s + 83 -0.993209 5 Li dxx 98 0.989524 6 Li s + 88 -0.901191 5 Li dzz 86 -0.856014 5 Li dyy + 42 0.796650 3 H s 112 0.789045 6 Li dxx + + Vector 142 Occ=0.000000D+00 E= 4.160999D+00 + MO Center= 2.9D-02, -2.8D-01, 8.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.433251 6 Li s 98 -1.238739 6 Li s + 6 -1.224168 1 Li s 10 1.058024 1 Li s + 42 -0.997287 3 H s 115 -0.863321 6 Li dyy + 149 0.851798 8 H s 117 -0.804346 6 Li dzz + 27 0.789231 1 Li dyy 123 -0.783258 7 Li s + + Vector 143 Occ=0.000000D+00 E= 4.160999D+00 + MO Center= -4.6D-01, 1.2D-01, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.656577 7 Li s 127 -1.431762 7 Li s + 6 -1.290183 1 Li s 52 -1.152683 4 H s + 10 1.115087 1 Li s 141 -0.981159 7 Li dxx + 149 0.897736 8 H s 24 0.851327 1 Li dxx + 144 -0.846465 7 Li dyy 146 -0.819720 7 Li dzz + + Vector 144 Occ=0.000000D+00 E= 4.189334D+00 + MO Center= 2.6D-06, 1.7D-06, 1.0D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.540127 2 H pz 46 -0.540127 3 H pz + 56 -0.540128 4 H pz 153 0.540129 8 H pz + 39 -0.496755 2 H pz 49 0.496756 3 H pz + 59 0.496756 4 H pz 156 -0.496758 8 H pz + 9 -0.415190 1 Li pz 68 -0.415189 5 Li pz + + Vector 145 Occ=0.000000D+00 E= 4.189334D+00 + MO Center= 3.5D-06, 1.8D-06, 6.2D-07, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.495096 2 H px 44 0.495097 3 H px + 54 -0.495098 4 H px 151 -0.495099 8 H px + 37 -0.455340 2 H px 47 -0.455341 3 H px + 57 0.455342 4 H px 154 0.455344 8 H px + 35 -0.440430 2 H py 45 0.440431 3 H py + + Vector 146 Occ=0.000000D+00 E= 4.385215D+00 + MO Center= -8.2D-01, -3.9D-01, 3.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.993309 2 H s 42 -1.285513 3 H s + 65 1.128396 5 Li s 33 -0.903979 2 H s + 37 0.727493 2 H px 94 -0.727721 6 Li s + 38 0.694870 2 H py 39 -0.681951 2 H pz + 34 -0.663624 2 H px 35 -0.638933 2 H py + + Vector 147 Occ=0.000000D+00 E= 4.385215D+00 + MO Center= 6.7D-02, -1.2D-01, -7.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.747586 4 H s 42 -1.569286 3 H s + 123 0.989297 7 Li s 94 -0.888361 6 Li s + 53 -0.792542 4 H s 43 0.711682 3 H s + 59 0.656365 4 H pz 58 0.612823 4 H py + 49 -0.603595 3 H pz 56 -0.595857 4 H pz + + Vector 148 Occ=0.000000D+00 E= 4.385215D+00 + MO Center= 7.5D-01, 5.1D-01, 4.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.068374 8 H s 6 1.170893 1 Li s + 52 -1.063394 4 H s 150 -0.938020 8 H s + 154 -0.743541 8 H px 155 -0.722941 8 H py + 156 -0.717079 8 H pz 151 0.680024 8 H px + 152 0.664434 8 H py 153 0.659997 8 H pz + + Vector 149 Occ=0.000000D+00 E= 4.502050D+00 + MO Center= 3.0D-06, 2.5D-06, 8.1D-07, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242821 1 Li s 65 1.242832 5 Li s + 94 1.242829 6 Li s 123 1.242828 7 Li s + 32 -1.072497 2 H s 42 -1.072500 3 H s + 52 -1.072502 4 H s 149 -1.072507 8 H s + 33 0.999734 2 H s 43 0.999735 3 H s + + Vector 150 Occ=0.000000D+00 E= 4.520401D+00 + MO Center= -2.3D-06, -1.9D-06, -7.6D-07, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.358141 2 H s 43 1.358142 3 H s + 53 1.358142 4 H s 150 1.358144 8 H s + 32 -0.916883 2 H s 42 -0.916882 3 H s + 52 -0.916882 4 H s 149 -0.916881 8 H s + 10 -0.907342 1 Li s 69 -0.907349 5 Li s + + Vector 151 Occ=0.000000D+00 E= 4.645418D+00 + MO Center= 2.6D-01, 8.0D-01, -2.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 3.225156 5 Li s 123 -2.357555 7 Li s + 69 -1.693922 5 Li s 61 1.447244 5 Li s + 60 -1.345157 5 Li s 127 1.238236 7 Li s + 119 -1.057919 7 Li s 118 0.983295 7 Li s + 68 0.900111 5 Li pz 66 -0.877538 5 Li px + + Vector 152 Occ=0.000000D+00 E= 4.645418D+00 + MO Center= 2.6D-01, -1.5D-01, 7.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 3.081683 6 Li s 123 -2.347838 7 Li s + 98 -1.618563 6 Li s 90 1.382861 6 Li s + 89 -1.285316 6 Li s 127 1.233128 7 Li s + 65 -1.112604 5 Li s 119 -1.053559 7 Li s + 118 0.979242 7 Li s 96 0.903581 6 Li py + + Vector 153 Occ=0.000000D+00 E= 4.645418D+00 + MO Center= -5.3D-01, -6.5D-01, -4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.475210 1 Li s 10 -1.825256 1 Li s + 2 1.559450 1 Li s 94 -1.561298 6 Li s + 1 -1.449448 1 Li s 123 -1.105637 7 Li s + 9 0.934411 1 Li pz 7 0.914058 1 Li px + 8 0.882870 1 Li py 98 0.820025 6 Li s center of mass -------------- - x = -0.00000006 y = -0.00000007 z = -0.00000005 + x = 0.00000031 y = 0.00000026 z = 0.00000007 moments of inertia (a.u.) ------------------ - 170.031829271842 0.000006714050 -0.000002897310 - 0.000006714050 170.031829026300 -0.000003808521 - -0.000002897310 -0.000003808521 170.031828869329 + 170.023662555111 0.000013463155 0.000026180877 + 0.000013463155 170.023664685132 0.000036830967 + 0.000026180877 0.000036830967 170.023666975683 Multipole analysis of the density --------------------------------- @@ -8722,20 +18463,28 @@ task dft frequencies numerical - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 -0.000001 - 1 0 1 0 -0.000000 0.000000 0.000000 -0.000001 - 1 0 0 1 -0.000000 0.000000 0.000000 -0.000001 + 1 1 0 0 0.000002 -0.000000 -0.000000 0.000003 + 1 0 1 0 0.000002 -0.000000 -0.000000 0.000003 + 1 0 0 1 0.000001 0.000000 0.000000 0.000001 - 2 2 0 0 -12.935424 -28.178090 -28.178090 43.420757 - 2 1 1 0 -0.000001 0.000001 0.000001 -0.000003 - 2 1 0 1 -0.000000 -0.000001 -0.000001 0.000002 - 2 0 2 0 -12.935424 -28.178090 -28.178090 43.420757 - 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000002 - 2 0 0 2 -12.935424 -28.178090 -28.178090 43.420757 + 2 2 0 0 -12.943498 -28.180276 -28.180276 43.417054 + 2 1 1 0 -0.000000 0.000003 0.000003 -0.000007 + 2 1 0 1 0.000001 0.000008 0.000008 -0.000015 + 2 0 2 0 -12.943498 -28.180276 -28.180276 43.417053 + 2 0 1 1 0.000002 0.000012 0.000012 -0.000022 + 2 0 0 2 -12.943499 -28.180276 -28.180276 43.417053 Line search: - step= 1.00 grad=-2.6D-08 hess=-1.2D-08 energy= -32.601142 mode=accept - new step= 1.00 predicted energy= -32.601142 + step= 1.00 grad=-4.1D-05 hess= 2.0D-05 energy= -32.601164 mode=accept + new step= 1.00 predicted energy= -32.601164 + 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 @@ -8749,14 +18498,14 @@ task dft frequencies numerical No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 -0.85052622 -0.85052622 -0.85052625 - 2 h 1.0000 -0.93251192 -0.93251193 0.93251191 - 3 h 1.0000 -0.93251198 0.93251197 -0.93251199 - 4 h 1.0000 0.93251197 -0.93251197 -0.93251196 - 5 li 3.0000 0.85052610 0.85052609 -0.85052621 - 6 li 3.0000 0.85052621 -0.85052627 0.85052616 - 7 li 3.0000 -0.85052626 0.85052621 0.85052618 - 8 h 1.0000 0.93251205 0.93251205 0.93251204 + 1 li 3.0000 -0.85052225 -0.85052222 -0.85052219 + 2 h 1.0000 -0.93238322 -0.93238338 0.93238340 + 3 h 1.0000 -0.93238287 0.93238313 -0.93238312 + 4 h 1.0000 0.93238295 -0.93238263 -0.93238277 + 5 li 3.0000 0.85052286 0.85052282 -0.85052284 + 6 li 3.0000 0.85052280 -0.85052260 0.85052267 + 7 li 3.0000 -0.85052252 0.85052274 0.85052260 + 8 h 1.0000 0.93238219 0.93238206 0.93238213 Atomic Mass ----------- @@ -8765,13 +18514,13 @@ task dft frequencies numerical h 1.007825 - Effective nuclear repulsion energy (a.u.) 25.8002009041 + Effective nuclear repulsion energy (a.u.) 25.8014304146 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000007683 -0.0000008970 -0.0000007074 + 0.0000032464 0.0000026692 0.0000006256 NWChem DFT Module @@ -8791,7 +18540,69 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -32.601141944013 + Total DFT energy = -32.601163863382 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + 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 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06 Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + li 1.45 49 22.0 434 + h 0.35 45 17.0 434 + Grid pruning is: on + Number of quadrature shells: 376 + 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 *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 @@ -8809,29 +18620,352 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000000 -0.000000 -0.000000 - 2 h -1.762192 -1.762192 1.762192 -0.000000 -0.000000 0.000000 - 3 h -1.762192 1.762192 -1.762192 -0.000000 0.000000 -0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 -0.000000 -0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 -0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 -0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 -0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 0.000007 0.000007 0.000007 + 2 h -1.761949 -1.761949 1.761949 0.000000 0.000000 -0.000000 + 3 h -1.761948 1.761949 -1.761949 0.000000 -0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 -0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 -0.000007 -0.000007 0.000007 + 6 li 1.607255 -1.607255 1.607255 -0.000007 0.000007 -0.000007 + 7 li -1.607255 1.607255 1.607255 0.000007 -0.000007 -0.000007 + 8 h 1.761947 1.761947 1.761947 -0.000000 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.57 | + | CPU | 0.00 | 0.59 | ---------------------------------------- - | WALL | 0.01 | 7.57 | + | WALL | 0.00 | 0.59 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -32.60114194 -3.7D-08 0.00000 0.00000 0.00012 0.00016 164.7 - ok ok ok ok +@ 5 -32.60116386 -2.1D-05 0.00000 0.00000 0.00502 0.00582 25.1 + 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 1.78666 -0.00000 + 2 Stretch 1 3 1.78666 -0.00000 + 3 Stretch 1 4 1.78666 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-------- -------- -------- -------- -------- -------- -@ 5 -32.60114194 -3.7D-08 0.00000 0.00000 0.00012 0.00016 164.7 - ok ok ok ok +@ 5 -32.60116386 -2.1D-05 0.00000 0.00000 0.00502 0.00582 25.1 + 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 1.78666 -0.00000 + 2 Stretch 1 3 1.78666 -0.00000 + 3 Stretch 1 4 1.78666 -0.00000 + 4 Stretch 1 5 2.40564 -0.00000 + 5 Stretch 1 6 2.40564 -0.00000 + 6 Stretch 1 7 2.40564 -0.00000 + 7 Stretch 2 6 1.78666 -0.00000 + 8 Stretch 2 7 1.78666 -0.00000 + 9 Stretch 3 5 1.78666 -0.00000 + 10 Stretch 3 7 1.78666 -0.00000 + 11 Stretch 4 5 1.78666 -0.00000 + 12 Stretch 4 6 1.78666 -0.00000 + 13 Stretch 5 6 2.40564 -0.00000 + 14 Stretch 5 7 2.40564 -0.00000 + 15 Stretch 5 8 1.78666 -0.00000 + 16 Stretch 6 7 2.40564 -0.00000 + 17 Stretch 6 8 1.78666 -0.00000 + 18 Stretch 7 8 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6 7 -35.26439 0.00000 + 217 Torsion 3 5 6 8 -93.55243 -0.38892 + 218 Torsion 3 5 7 6 128.81686 0.38897 + 219 Torsion 3 5 7 8 -172.89511 0.77789 + 220 Torsion 3 5 8 6 90.36161 0.07776 + 221 Torsion 3 5 8 7 5.26864 0.60299 + 222 Torsion 3 7 1 4 93.55247 0.38897 + 223 Torsion 3 7 1 5 58.28808 0.38896 + 224 Torsion 3 7 1 6 128.81686 0.38897 + 225 Torsion 3 7 2 6 90.36158 0.07773 + 226 Torsion 3 7 5 4 -93.55247 -0.38897 + 227 Torsion 3 7 5 6 -128.81686 -0.38897 + 228 Torsion 3 7 5 8 172.89511 -0.77789 + 229 Torsion 3 7 6 4 0.00000 0.00000 + 230 Torsion 3 7 6 5 35.26439 -0.00000 + 231 Torsion 3 7 6 8 93.55243 0.38893 + 232 Torsion 3 7 8 5 -5.26864 -0.60299 + 233 Torsion 3 7 8 6 -90.36161 -0.07776 + 234 Torsion 4 1 2 6 5.26869 0.60303 + 235 Torsion 4 1 2 7 90.36159 0.07773 + 236 Torsion 4 1 3 5 -5.26868 -0.60302 + 237 Torsion 4 1 3 7 -90.36160 -0.07774 + 238 Torsion 4 1 5 6 -58.28807 -0.38896 + 239 Torsion 4 1 5 7 -128.81685 -0.38896 + 240 Torsion 4 1 5 8 -93.55246 -0.38896 + 241 Torsion 4 1 6 5 58.28806 0.38895 + 242 Torsion 4 1 6 7 128.81685 0.38896 + 243 Torsion 4 1 6 8 93.55246 0.38896 + 244 Torsion 4 1 7 5 35.26439 0.00000 + 245 Torsion 4 1 7 6 -35.26440 -0.00000 + 246 Torsion 4 1 7 8 0.00000 0.00000 + 247 Torsion 4 5 1 6 58.28807 0.38896 + 248 Torsion 4 5 1 7 128.81685 0.38896 + 249 Torsion 4 5 3 7 90.36157 0.07772 + 250 Torsion 4 5 6 7 -128.81685 -0.38896 + 251 Torsion 4 5 6 8 172.89512 -0.77789 + 252 Torsion 4 5 7 6 35.26439 -0.00001 + 253 Torsion 4 5 7 8 93.55242 0.38892 + 254 Torsion 4 5 8 6 -5.26864 -0.60299 + 255 Torsion 4 5 8 7 -90.36160 -0.07775 + 256 Torsion 4 6 1 5 -58.28806 -0.38895 + 257 Torsion 4 6 1 7 -128.81685 -0.38896 + 258 Torsion 4 6 2 7 -90.36157 -0.07771 + 259 Torsion 4 6 5 7 128.81685 0.38896 + 260 Torsion 4 6 5 8 -172.89512 0.77789 + 261 Torsion 4 6 7 5 -35.26439 0.00000 + 262 Torsion 4 6 7 8 -93.55243 -0.38893 + 263 Torsion 4 6 8 5 5.26864 0.60299 + 264 Torsion 4 6 8 7 90.36160 0.07775 + 265 Torsion 5 1 2 6 -42.54644 0.26265 + 266 Torsion 5 1 2 7 42.54645 -0.26265 + 267 Torsion 5 1 3 7 -85.09292 0.52528 + 268 Torsion 5 1 4 6 85.09294 -0.52526 + 269 Torsion 5 1 6 7 70.52879 0.00001 + 270 Torsion 5 1 6 8 35.26440 0.00001 + 271 Torsion 5 1 7 6 -70.52879 -0.00001 + 272 Torsion 5 1 7 8 -35.26440 -0.00001 + 273 Torsion 5 3 1 6 42.54646 -0.26264 + 274 Torsion 5 3 1 7 85.09292 -0.52528 + 275 Torsion 5 3 7 6 -42.54646 0.26264 + 276 Torsion 5 3 7 8 5.26864 0.60299 + 277 Torsion 5 4 1 6 -85.09294 0.52526 + 278 Torsion 5 4 1 7 -42.54647 0.26263 + 279 Torsion 5 4 6 7 42.54646 -0.26264 + 280 Torsion 5 4 6 8 -5.26864 -0.60298 + 281 Torsion 5 6 1 7 -70.52879 -0.00001 + 282 Torsion 5 6 2 7 -42.54645 0.26266 + 283 Torsion 5 6 7 8 -58.28804 -0.38893 + 284 Torsion 5 6 8 7 85.09296 -0.52524 + 285 Torsion 5 7 1 6 70.52879 0.00001 + 286 Torsion 5 7 2 6 42.54645 -0.26265 + 287 Torsion 5 7 6 8 58.28804 0.38893 + 288 Torsion 5 7 8 6 -85.09297 0.52523 + 289 Torsion 5 8 6 7 -85.09296 0.52524 + 290 Torsion 5 8 7 6 85.09297 -0.52523 + 291 Torsion 6 1 2 7 85.09289 -0.52530 + 292 Torsion 6 1 3 7 -42.54646 0.26264 + 293 Torsion 6 1 5 7 -70.52879 -0.00000 + 294 Torsion 6 1 5 8 -35.26439 -0.00000 + 295 Torsion 6 1 7 8 35.26439 -0.00000 + 296 Torsion 6 2 1 7 -85.09289 0.52530 + 297 Torsion 6 2 7 8 -5.26866 -0.60301 + 298 Torsion 6 4 1 7 42.54647 -0.26263 + 299 Torsion 6 4 5 7 -42.54646 0.26264 + 300 Torsion 6 4 5 8 5.26864 0.60298 + 301 Torsion 6 5 1 7 70.52879 0.00000 + 302 Torsion 6 5 3 7 42.54645 -0.26265 + 303 Torsion 6 5 7 8 58.28803 0.38892 + 304 Torsion 6 5 8 7 -85.09297 0.52523 + 305 Torsion 6 7 5 8 -58.28803 -0.38892 + 306 Torsion 6 8 5 7 85.09297 -0.52523 + 307 Torsion 7 1 5 8 35.26439 0.00000 + 308 Torsion 7 1 6 8 -35.26439 0.00000 + 309 Torsion 7 2 6 8 5.26866 0.60301 + 310 Torsion 7 3 5 8 -5.26864 -0.60299 + 311 Torsion 7 5 6 8 -58.28804 -0.38893 + 312 Torsion 7 6 5 8 58.28804 0.38893 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 5 li | 1 li | 4.54602 | 2.40565 - 6 li | 1 li | 4.54602 | 2.40565 - 6 li | 5 li | 4.54602 | 2.40565 - 7 li | 1 li | 4.54602 | 2.40565 - 7 li | 5 li | 4.54602 | 2.40565 - 7 li | 6 li | 4.54602 | 2.40565 + 5 li | 1 li | 4.54600 | 2.40564 + 6 li | 1 li | 4.54600 | 2.40564 + 6 li | 5 li | 4.54600 | 2.40564 + 7 li | 1 li | 4.54600 | 2.40564 + 7 li | 5 li | 4.54600 | 2.40564 + 7 li | 6 li | 4.54600 | 2.40564 ------------------------------------------------------------------------------ number of included internuclear distances: 6 ============================================================================== @@ -8897,18 +19679,18 @@ task dft frequencies numerical ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 li | 5 li | 6 li | 60.00 - 1 li | 5 li | 7 li | 60.00 + 5 li | 1 li | 6 li | 60.00 + 5 li | 1 li | 7 li | 60.00 6 li | 1 li | 7 li | 60.00 - 1 li | 5 li | 6 li | 60.00 - 1 li | 5 li | 7 li | 60.00 - 6 li | 5 li | 7 li | 60.00 - 6 li | 5 li | 1 li | 60.00 + 5 li | 1 li | 6 li | 60.00 + 5 li | 1 li | 7 li | 60.00 + 5 li | 7 li | 6 li | 60.00 + 6 li | 1 li | 5 li | 60.00 6 li | 1 li | 7 li | 60.00 - 6 li | 5 li | 7 li | 60.00 - 7 li | 5 li | 1 li | 60.00 + 6 li | 7 li | 5 li | 60.00 + 7 li | 1 li | 5 li | 60.00 7 li | 1 li | 6 li | 60.00 - 7 li | 5 li | 6 li | 60.00 + 5 li | 7 li | 6 li | 60.00 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== @@ -8916,7 +19698,7 @@ task dft frequencies numerical - Task times cpu: 163.3s wall: 163.6s + Task times cpu: 22.3s wall: 24.2s NWChem Input Module @@ -8953,11 +19735,11 @@ task dft frequencies numerical The DFT is already converged - Total DFT energy = -32.601141944013 + Total DFT energy = -32.601163863382 Saving state for dft with suffix hess - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs + /scratch/metagga_dat.movecs initial hessian @@ -8965,7 +19747,7 @@ task dft frequencies numerical zero matrix - atom: 1 xyz: 1(+) wall time: 164.7 date: Mon Feb 2 22:00:58 2015 + atom: 1 xyz: 1(+) wall time: 25.1 date: Mon Sep 11 18:51:05 2017 NWChem DFT Module @@ -8977,22 +19759,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 + Smallest S eigenvalue : 8.76483E-06 + Largest S eigenvalue : 8.86215E-06 - Time after variat. SCF: 163.4 - Time prior to 1st pass: 163.4 + Time after variat. SCF: 25.2 + Time prior to 1st pass: 25.2 - Total DFT energy = -32.601139861571 - One electron energy = -93.878946054763 - Coulomb energy = 44.637889152833 - Exchange-Corr. energy = -9.169335474471 - Nuclear repulsion energy = 25.809252514830 + Total DFT energy = -32.601161755345 + One electron energy = -93.880631307447 + Coulomb energy = 44.638268377661 + Exchange-Corr. energy = -9.169281729988 + Nuclear repulsion energy = 25.810482904429 - Numeric. integr. density = 16.000119591901 + Numeric. integr. density = 16.000119616483 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9001,16 +19783,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.597261 -1.607262 -1.607262 0.000412 0.000044 0.000044 - 2 h -1.762192 -1.762192 1.762192 0.000000 0.000000 0.000000 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.597254 -1.607254 -1.607254 0.000420 0.000052 0.000052 + 2 h -1.761949 -1.761949 1.761949 0.000000 0.000000 0.000000 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 1 xyz: 1(-) wall time: 179.5 date: Mon Feb 2 22:01:13 2015 + atom: 1 xyz: 1(-) wall time: 26.6 date: Mon Sep 11 18:51:06 2017 NWChem DFT Module @@ -9022,22 +19804,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 + Smallest S eigenvalue : 8.81664E-06 + Largest S eigenvalue : 8.91439E-06 - Time after variat. SCF: 178.2 - Time prior to 1st pass: 178.2 + Time after variat. SCF: 26.7 + Time prior to 1st pass: 26.7 - Total DFT energy = -32.601139885720 - One electron energy = -93.843845418361 - Coulomb energy = 44.619999365774 - Exchange-Corr. energy = -9.168443126726 - Nuclear repulsion energy = 25.791149293592 + Total DFT energy = -32.601161883169 + One electron energy = -93.845522130273 + Coulomb energy = 44.620370699535 + Exchange-Corr. energy = -9.168388377461 + Nuclear repulsion energy = 25.792377925030 - Numeric. integr. density = 16.000118861155 + Numeric. integr. density = 16.000118883100 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9046,16 +19828,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.617261 -1.607262 -1.607262 -0.000402 -0.000046 -0.000046 - 2 h -1.762192 -1.762192 1.762192 0.000000 0.000000 0.000000 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.617254 -1.607254 -1.607254 -0.000395 -0.000039 -0.000039 + 2 h -1.761949 -1.761949 1.761949 0.000000 0.000000 0.000000 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(+) wall time: 194.3 date: Mon Feb 2 22:01:27 2015 + atom: 1 xyz: 2(+) wall time: 28.0 date: Mon Sep 11 18:51:08 2017 NWChem DFT Module @@ -9067,22 +19849,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 + Smallest S eigenvalue : 8.76483E-06 + Largest S eigenvalue : 8.86215E-06 - Time after variat. SCF: 193.0 - Time prior to 1st pass: 193.0 + Time after variat. SCF: 28.2 + Time prior to 1st pass: 28.2 - Total DFT energy = -32.601139861582 - One electron energy = -93.878946053079 - Coulomb energy = 44.637889150968 - Exchange-Corr. energy = -9.169335474228 - Nuclear repulsion energy = 25.809252514757 + Total DFT energy = -32.601161755364 + One electron energy = -93.880631307734 + Coulomb energy = 44.638268378712 + Exchange-Corr. energy = -9.169281730114 + Nuclear repulsion energy = 25.810482903772 - Numeric. integr. density = 16.000119591901 + Numeric. integr. density = 16.000119616479 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9091,16 +19873,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.597262 -1.607262 0.000044 0.000412 0.000044 - 2 h -1.762192 -1.762192 1.762192 0.000000 0.000000 0.000000 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.597254 -1.607254 0.000052 0.000420 0.000052 + 2 h -1.761949 -1.761949 1.761949 0.000000 0.000000 0.000000 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(-) wall time: 209.0 date: Mon Feb 2 22:01:42 2015 + atom: 1 xyz: 2(-) wall time: 29.5 date: Mon Sep 11 18:51:09 2017 NWChem DFT Module @@ -9112,22 +19894,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 + Smallest S eigenvalue : 8.81664E-06 + Largest S eigenvalue : 8.91439E-06 - Time after variat. SCF: 207.7 - Time prior to 1st pass: 207.7 + Time after variat. SCF: 29.6 + Time prior to 1st pass: 29.6 - Total DFT energy = -32.601139885709 - One electron energy = -93.843845420042 - Coulomb energy = 44.619999367638 - Exchange-Corr. energy = -9.168443126969 - Nuclear repulsion energy = 25.791149293664 + Total DFT energy = -32.601161883136 + One electron energy = -93.845522129956 + Coulomb energy = 44.620370698481 + Exchange-Corr. energy = -9.168388377341 + Nuclear repulsion energy = 25.792377925679 - Numeric. integr. density = 16.000118861155 + Numeric. integr. density = 16.000118883105 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9136,16 +19918,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.617262 -1.607262 -0.000046 -0.000402 -0.000046 - 2 h -1.762192 -1.762192 1.762192 0.000000 0.000000 0.000000 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.617254 -1.607254 -0.000039 -0.000395 -0.000039 + 2 h -1.761949 -1.761949 1.761949 0.000000 0.000000 0.000000 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(+) wall time: 223.8 date: Mon Feb 2 22:01:57 2015 + atom: 1 xyz: 3(+) wall time: 31.0 date: Mon Sep 11 18:51:11 2017 NWChem DFT Module @@ -9157,22 +19939,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 + Smallest S eigenvalue : 8.76483E-06 + Largest S eigenvalue : 8.86215E-06 - Time after variat. SCF: 222.5 - Time prior to 1st pass: 222.5 + Time after variat. SCF: 31.1 + Time prior to 1st pass: 31.1 - Total DFT energy = -32.601139861587 - One electron energy = -93.878946053481 - Coulomb energy = 44.637889151579 - Exchange-Corr. energy = -9.169335474332 - Nuclear repulsion energy = 25.809252514647 + Total DFT energy = -32.601161755463 + One electron energy = -93.880631308861 + Coulomb energy = 44.638268381323 + Exchange-Corr. energy = -9.169281730498 + Nuclear repulsion energy = 25.810482902573 - Numeric. integr. density = 16.000119591903 + Numeric. integr. density = 16.000119616474 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9181,16 +19963,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.597262 0.000044 0.000044 0.000412 - 2 h -1.762192 -1.762192 1.762192 0.000000 0.000000 0.000000 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.597254 0.000052 0.000052 0.000420 + 2 h -1.761949 -1.761949 1.761949 0.000000 0.000000 0.000000 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(-) wall time: 238.6 date: Mon Feb 2 22:02:12 2015 + atom: 1 xyz: 3(-) wall time: 32.4 date: Mon Sep 11 18:51:12 2017 NWChem DFT Module @@ -9202,22 +19984,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 + Smallest S eigenvalue : 8.81665E-06 + Largest S eigenvalue : 8.91439E-06 - Time after variat. SCF: 237.2 - Time prior to 1st pass: 237.2 + Time after variat. SCF: 32.5 + Time prior to 1st pass: 32.5 - Total DFT energy = -32.601139885690 - One electron energy = -93.843845419637 - Coulomb energy = 44.619999367045 - Exchange-Corr. energy = -9.168443126871 - Nuclear repulsion energy = 25.791149293773 + Total DFT energy = -32.601161883058 + One electron energy = -93.845522128809 + Coulomb energy = 44.620370695835 + Exchange-Corr. energy = -9.168388376950 + Nuclear repulsion energy = 25.792377926866 - Numeric. integr. density = 16.000118861153 + Numeric. integr. density = 16.000118883110 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9226,16 +20008,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.617262 -0.000046 -0.000046 -0.000402 - 2 h -1.762192 -1.762192 1.762192 0.000000 0.000000 0.000000 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.617254 -0.000039 -0.000039 -0.000395 + 2 h -1.761949 -1.761949 1.761949 0.000000 0.000000 0.000000 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(+) wall time: 253.4 date: Mon Feb 2 22:02:27 2015 + atom: 2 xyz: 1(+) wall time: 33.9 date: Mon Sep 11 18:51:14 2017 NWChem DFT Module @@ -9247,22 +20029,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 + Smallest S eigenvalue : 8.83925E-06 + Largest S eigenvalue : 8.83950E-06 - Time after variat. SCF: 252.0 - Time prior to 1st pass: 252.0 + Time after variat. SCF: 34.0 + Time prior to 1st pass: 34.0 - Total DFT energy = -32.601140265767 - One electron energy = -93.869865172745 - Coulomb energy = 44.633778993600 - Exchange-Corr. energy = -9.169200033316 - Nuclear repulsion energy = 25.804145946694 + Total DFT energy = -32.601162103788 + One electron energy = -93.871545415546 + Coulomb energy = 44.634153099730 + Exchange-Corr. energy = -9.169145605672 + Nuclear repulsion energy = 25.805375817700 - Numeric. integr. density = 16.000119333925 + Numeric. integr. density = 16.000119356544 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9271,16 +20053,376 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000065 0.000009 -0.000014 - 2 h -1.752192 -1.762192 1.762192 0.000336 0.000030 -0.000030 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 -0.000058 0.000016 -0.000007 + 2 h -1.751949 -1.761949 1.761949 0.000337 0.000031 -0.000031 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(-) wall time: 268.9 date: Mon Feb 2 22:02:42 2015 + atom: 2 xyz: 1(-) wall time: 35.4 date: Mon Sep 11 18:51:15 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83905E-06 + Largest S eigenvalue : 8.83929E-06 + + Time after variat. SCF: 35.5 + Time prior to 1st pass: 35.5 + + + Total DFT energy = -32.601162341870 + One electron energy = -93.854607831253 + Coulomb energy = 44.624483417167 + Exchange-Corr. energy = -9.168522939568 + Nuclear repulsion energy = 25.797485011784 + + Numeric. integr. density = 16.000119209747 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000072 -0.000003 0.000020 + 2 h -1.771949 -1.761949 1.761949 -0.000327 -0.000030 0.000030 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(+) wall time: 36.9 date: Mon Sep 11 18:51:17 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83925E-06 + Largest S eigenvalue : 8.83950E-06 + + Time after variat. SCF: 37.0 + Time prior to 1st pass: 37.0 + + + Total DFT energy = -32.601162103884 + One electron energy = -93.871545416657 + Coulomb energy = 44.634153100756 + Exchange-Corr. energy = -9.169145605800 + Nuclear repulsion energy = 25.805375817817 + + Numeric. integr. density = 16.000119356546 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000016 -0.000058 -0.000007 + 2 h -1.761949 -1.751949 1.761949 0.000031 0.000337 -0.000031 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 2 xyz: 2(-) wall time: 38.5 date: Mon Sep 11 18:51:18 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83905E-06 + Largest S eigenvalue : 8.83929E-06 + + Time after variat. SCF: 38.6 + Time prior to 1st pass: 38.6 + + + Total DFT energy = -32.601162341775 + One electron energy = -93.854607830135 + Coulomb energy = 44.624483416137 + Exchange-Corr. energy = -9.168522939440 + Nuclear repulsion energy = 25.797485011663 + + Numeric. integr. density = 16.000119209746 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000003 0.000072 0.000020 + 2 h -1.761949 -1.771949 1.761949 -0.000030 -0.000327 0.000030 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(+) wall time: 40.0 date: Mon Sep 11 18:51:20 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83905E-06 + Largest S eigenvalue : 8.83928E-06 + + Time after variat. SCF: 40.1 + Time prior to 1st pass: 40.1 + + + Total DFT energy = -32.601162341929 + One electron energy = -93.854607830215 + Coulomb energy = 44.624483416521 + Exchange-Corr. energy = -9.168522939332 + Nuclear repulsion energy = 25.797485011097 + + Numeric. integr. density = 16.000119209780 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000030 0.000030 -0.000179 + 2 h -1.761949 -1.761949 1.771949 -0.000030 -0.000030 0.000327 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 2 xyz: 3(-) wall time: 41.5 date: Mon Sep 11 18:51:21 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83924E-06 + Largest S eigenvalue : 8.83950E-06 + + Time after variat. SCF: 41.6 + Time prior to 1st pass: 41.6 + + + Total DFT energy = -32.601162103722 + One electron energy = -93.871545416669 + Coulomb energy = 44.634153100461 + Exchange-Corr. energy = -9.169145605914 + Nuclear repulsion energy = 25.805375818400 + + Numeric. integr. density = 16.000119356509 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000017 -0.000017 0.000202 + 2 h -1.761949 -1.761949 1.751949 0.000031 0.000031 -0.000337 + 3 h -1.761948 1.761949 -1.761949 0.000000 0.000000 0.000000 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(+) wall time: 43.0 date: Mon Sep 11 18:51:23 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83925E-06 + Largest S eigenvalue : 8.83949E-06 + + Time after variat. SCF: 43.1 + Time prior to 1st pass: 43.1 + + + Total DFT energy = -32.601162103562 + One electron energy = -93.871545415797 + Coulomb energy = 44.634153099766 + Exchange-Corr. energy = -9.169145605726 + Nuclear repulsion energy = 25.805375818194 + + Numeric. integr. density = 16.000119356544 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000058 -0.000007 0.000016 + 2 h -1.761949 -1.761949 1.761949 0.000037 -0.000010 0.000010 + 3 h -1.751948 1.761949 -1.761949 0.000337 -0.000031 0.000031 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 3 xyz: 1(-) wall time: 44.6 date: Mon Sep 11 18:51:24 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83905E-06 + Largest S eigenvalue : 8.83929E-06 + + Time after variat. SCF: 44.7 + Time prior to 1st pass: 44.7 + + + Total DFT energy = -32.601162342089 + One electron energy = -93.854607831033 + Coulomb energy = 44.624483417167 + Exchange-Corr. energy = -9.168522939514 + Nuclear repulsion energy = 25.797485011290 + + Numeric. integr. density = 16.000119209747 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000072 0.000020 -0.000003 + 2 h -1.761949 -1.761949 1.761949 -0.000037 0.000010 -0.000010 + 3 h -1.771948 1.761949 -1.761949 -0.000327 0.000030 -0.000030 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(+) wall time: 46.2 date: Mon Sep 11 18:51:26 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83904E-06 + Largest S eigenvalue : 8.83928E-06 + + Time after variat. SCF: 46.3 + Time prior to 1st pass: 46.3 + + + Total DFT energy = -32.601162342143 + One electron energy = -93.854607830098 + Coulomb energy = 44.624483416194 + Exchange-Corr. energy = -9.168522939255 + Nuclear repulsion energy = 25.797485011016 + + Numeric. integr. density = 16.000119209782 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000030 -0.000179 0.000030 + 2 h -1.761949 -1.761949 1.761949 0.000010 -0.000020 0.000038 + 3 h -1.761948 1.771949 -1.761949 -0.000030 0.000327 -0.000030 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 3 xyz: 2(-) wall time: 47.7 date: Mon Sep 11 18:51:27 2017 NWChem DFT Module @@ -9295,19 +20437,19 @@ task dft frequencies numerical Smallest S eigenvalue : 8.83924E-06 Largest S eigenvalue : 8.83949E-06 - Time after variat. SCF: 267.5 - Time prior to 1st pass: 267.5 + Time after variat. SCF: 47.8 + Time prior to 1st pass: 47.8 - Total DFT energy = -32.601140288762 - One electron energy = -93.852930211495 - Coulomb energy = 44.624111741816 - Exchange-Corr. energy = -9.168577680847 - Nuclear repulsion energy = 25.796255861764 + Total DFT energy = -32.601162103502 + One electron energy = -93.871545416773 + Coulomb energy = 44.634153100778 + Exchange-Corr. energy = -9.169145605984 + Nuclear repulsion energy = 25.805375818477 - Numeric. integr. density = 16.000119185919 + Numeric. integr. density = 16.000119356508 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9316,16 +20458,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000064 -0.000010 0.000012 - 2 h -1.772192 -1.762192 1.762192 -0.000328 -0.000031 0.000031 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 -0.000017 0.000202 -0.000017 + 2 h -1.761949 -1.761949 1.761949 -0.000009 0.000020 -0.000039 + 3 h -1.761948 1.751949 -1.761949 0.000031 -0.000337 0.000031 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(+) wall time: 284.5 date: Mon Feb 2 22:02:58 2015 + atom: 3 xyz: 3(+) wall time: 49.3 date: Mon Sep 11 18:51:29 2017 NWChem DFT Module @@ -9337,22 +20479,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 + Smallest S eigenvalue : 8.83925E-06 + Largest S eigenvalue : 8.83949E-06 - Time after variat. SCF: 283.1 - Time prior to 1st pass: 283.1 + Time after variat. SCF: 49.4 + Time prior to 1st pass: 49.4 - Total DFT energy = -32.601140265768 - One electron energy = -93.869865172442 - Coulomb energy = 44.633778993281 - Exchange-Corr. energy = -9.169200033282 - Nuclear repulsion energy = 25.804145946675 + Total DFT energy = -32.601162103634 + One electron energy = -93.871545417810 + Coulomb energy = 44.634153101704 + Exchange-Corr. energy = -9.169145606019 + Nuclear repulsion energy = 25.805375818492 - Numeric. integr. density = 16.000119333925 + Numeric. integr. density = 16.000119356543 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9361,16 +20503,106 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000009 -0.000065 -0.000014 - 2 h -1.762192 -1.752192 1.762192 0.000030 0.000336 -0.000030 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 0.000016 -0.000007 -0.000058 + 2 h -1.761949 -1.761949 1.761949 -0.000009 0.000039 -0.000020 + 3 h -1.761948 1.761949 -1.751949 0.000031 -0.000031 0.000337 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(-) wall time: 300.0 date: Mon Feb 2 22:03:13 2015 + atom: 3 xyz: 3(-) wall time: 50.8 date: Mon Sep 11 18:51:31 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83905E-06 + Largest S eigenvalue : 8.83929E-06 + + Time after variat. SCF: 51.0 + Time prior to 1st pass: 51.0 + + + Total DFT energy = -32.601162342016 + One electron energy = -93.854607828996 + Coulomb energy = 44.624483415201 + Exchange-Corr. energy = -9.168522939214 + Nuclear repulsion energy = 25.797485010992 + + Numeric. integr. density = 16.000119209748 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000003 0.000020 0.000072 + 2 h -1.761949 -1.761949 1.761949 0.000010 -0.000038 0.000020 + 3 h -1.761948 1.761949 -1.771949 -0.000030 0.000030 -0.000327 + 4 h 1.761948 -1.761948 -1.761948 0.000000 0.000000 0.000000 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(+) wall time: 52.4 date: Mon Sep 11 18:51:32 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83904E-06 + Largest S eigenvalue : 8.83928E-06 + + Time after variat. SCF: 52.5 + Time prior to 1st pass: 52.5 + + + Total DFT energy = -32.601162342270 + One electron energy = -93.854607829648 + Coulomb energy = 44.624483415839 + Exchange-Corr. energy = -9.168522939202 + Nuclear repulsion energy = 25.797485010740 + + Numeric. integr. density = 16.000119209780 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000179 0.000030 0.000030 + 2 h -1.761949 -1.761949 1.761949 -0.000020 0.000010 0.000038 + 3 h -1.761948 1.761949 -1.761949 -0.000020 0.000038 0.000010 + 4 h 1.771948 -1.761948 -1.761948 0.000327 -0.000030 -0.000030 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 4 xyz: 1(-) wall time: 54.0 date: Mon Sep 11 18:51:34 2017 NWChem DFT Module @@ -9385,19 +20617,19 @@ task dft frequencies numerical Smallest S eigenvalue : 8.83924E-06 Largest S eigenvalue : 8.83949E-06 - Time after variat. SCF: 298.6 - Time prior to 1st pass: 298.6 + Time after variat. SCF: 54.1 + Time prior to 1st pass: 54.1 - Total DFT energy = -32.601140288761 - One electron energy = -93.852930211791 - Coulomb energy = 44.624111742127 - Exchange-Corr. energy = -9.168577680881 - Nuclear repulsion energy = 25.796255861784 + Total DFT energy = -32.601162103372 + One electron energy = -93.871545417202 + Coulomb energy = 44.634153101111 + Exchange-Corr. energy = -9.169145606031 + Nuclear repulsion energy = 25.805375818750 - Numeric. integr. density = 16.000119185919 + Numeric. integr. density = 16.000119356509 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9406,16 +20638,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000010 0.000064 0.000012 - 2 h -1.762192 -1.772192 1.762192 -0.000031 -0.000328 0.000031 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 0.000202 -0.000017 -0.000017 + 2 h -1.761949 -1.761949 1.761949 0.000020 -0.000009 -0.000039 + 3 h -1.761948 1.761949 -1.761949 0.000020 -0.000039 -0.000009 + 4 h 1.751948 -1.761948 -1.761948 -0.000337 0.000031 0.000031 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(+) wall time: 315.6 date: Mon Feb 2 22:03:29 2015 + atom: 4 xyz: 2(+) wall time: 55.6 date: Mon Sep 11 18:51:35 2017 NWChem DFT Module @@ -9427,22 +20659,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 + Smallest S eigenvalue : 8.83925E-06 Largest S eigenvalue : 8.83949E-06 - Time after variat. SCF: 314.1 - Time prior to 1st pass: 314.1 + Time after variat. SCF: 55.7 + Time prior to 1st pass: 55.7 - Total DFT energy = -32.601140288735 - One electron energy = -93.852930210479 - Coulomb energy = 44.624111740850 - Exchange-Corr. energy = -9.168577680743 - Nuclear repulsion energy = 25.796255861636 + Total DFT energy = -32.601162103383 + One electron energy = -93.871545416466 + Coulomb energy = 44.634153100257 + Exchange-Corr. energy = -9.169145605842 + Nuclear repulsion energy = 25.805375818668 - Numeric. integr. density = 16.000119185930 + Numeric. integr. density = 16.000119356543 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9451,16 +20683,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000023 0.000023 -0.000186 - 2 h -1.762192 -1.762192 1.772192 -0.000031 -0.000031 0.000328 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 -0.000007 -0.000058 0.000016 + 2 h -1.761949 -1.761949 1.761949 -0.000010 0.000037 0.000010 + 3 h -1.761948 1.761949 -1.761949 0.000039 -0.000020 -0.000009 + 4 h 1.761948 -1.751948 -1.761948 -0.000031 0.000337 0.000031 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(-) wall time: 331.2 date: Mon Feb 2 22:03:44 2015 + atom: 4 xyz: 2(-) wall time: 57.2 date: Mon Sep 11 18:51:37 2017 NWChem DFT Module @@ -9472,22 +20704,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 + Smallest S eigenvalue : 8.83904E-06 + Largest S eigenvalue : 8.83929E-06 - Time after variat. SCF: 329.7 - Time prior to 1st pass: 329.7 + Time after variat. SCF: 57.3 + Time prior to 1st pass: 57.3 - Total DFT energy = -32.601140265794 - One electron energy = -93.869865173752 - Coulomb energy = 44.633778994556 - Exchange-Corr. energy = -9.169200033420 - Nuclear repulsion energy = 25.804145946822 + Total DFT energy = -32.601162342263 + One electron energy = -93.854607830356 + Coulomb energy = 44.624483416667 + Exchange-Corr. energy = -9.168522939391 + Nuclear repulsion energy = 25.797485010818 - Numeric. integr. density = 16.000119333913 + Numeric. integr. density = 16.000119209748 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9496,16 +20728,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000024 -0.000024 0.000194 - 2 h -1.762192 -1.762192 1.752192 0.000030 0.000030 -0.000336 - 3 h -1.762192 1.762192 -1.762192 0.000000 0.000000 0.000000 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 0.000020 0.000072 -0.000003 + 2 h -1.761949 -1.761949 1.761949 0.000010 -0.000037 -0.000010 + 3 h -1.761948 1.761949 -1.761949 -0.000038 0.000020 0.000010 + 4 h 1.761948 -1.771948 -1.761948 0.000030 -0.000327 -0.000030 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(+) wall time: 346.7 date: Mon Feb 2 22:04:00 2015 + atom: 4 xyz: 3(+) wall time: 58.8 date: Mon Sep 11 18:51:38 2017 NWChem DFT Module @@ -9517,22 +20749,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 + Smallest S eigenvalue : 8.83925E-06 + Largest S eigenvalue : 8.83949E-06 - Time after variat. SCF: 345.2 - Time prior to 1st pass: 345.2 + Time after variat. SCF: 58.9 + Time prior to 1st pass: 58.9 - Total DFT energy = -32.601140265778 - One electron energy = -93.869865173153 - Coulomb energy = 44.633778993873 - Exchange-Corr. energy = -9.169200033368 - Nuclear repulsion energy = 25.804145946870 + Total DFT energy = -32.601162103401 + One electron energy = -93.871545417283 + Coulomb energy = 44.634153101079 + Exchange-Corr. energy = -9.169145605950 + Nuclear repulsion energy = 25.805375818754 - Numeric. integr. density = 16.000119333923 + Numeric. integr. density = 16.000119356542 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9541,16 +20773,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000065 -0.000014 0.000009 - 2 h -1.762192 -1.762192 1.762192 0.000037 -0.000010 0.000010 - 3 h -1.752192 1.762192 -1.762192 0.000336 -0.000030 0.000030 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 -0.000007 0.000016 -0.000058 + 2 h -1.761949 -1.761949 1.761949 0.000039 -0.000009 -0.000020 + 3 h -1.761948 1.761949 -1.761949 -0.000010 0.000010 0.000037 + 4 h 1.761948 -1.761948 -1.751948 -0.000031 0.000031 0.000337 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(-) wall time: 362.9 date: Mon Feb 2 22:04:16 2015 + atom: 4 xyz: 3(-) wall time: 60.4 date: Mon Sep 11 18:51:40 2017 NWChem DFT Module @@ -9562,22 +20794,922 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 + Smallest S eigenvalue : 8.83904E-06 + Largest S eigenvalue : 8.83929E-06 + + Time after variat. SCF: 60.5 + Time prior to 1st pass: 60.5 + + + Total DFT energy = -32.601162342245 + One electron energy = -93.854607829535 + Coulomb energy = 44.624483415840 + Exchange-Corr. energy = -9.168522939282 + Nuclear repulsion energy = 25.797485010732 + + Numeric. integr. density = 16.000119209749 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000020 -0.000003 0.000072 + 2 h -1.761949 -1.761949 1.761949 -0.000038 0.000010 0.000020 + 3 h -1.761948 1.761949 -1.761949 0.000010 -0.000010 -0.000037 + 4 h 1.761948 -1.761948 -1.771948 0.000030 -0.000030 -0.000327 + 5 li 1.607255 1.607255 -1.607255 0.000000 0.000000 0.000000 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(+) wall time: 62.0 date: Mon Sep 11 18:51:42 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81664E-06 + Largest S eigenvalue : 8.91441E-06 + + Time after variat. SCF: 62.1 + Time prior to 1st pass: 62.1 + + + Total DFT energy = -32.601161882667 + One electron energy = -93.845522126406 + Coulomb energy = 44.620370694728 + Exchange-Corr. energy = -9.168388376778 + Nuclear repulsion energy = 25.792377925789 + + Numeric. integr. density = 16.000118883045 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000047 -0.000068 0.000017 + 2 h -1.761949 -1.761949 1.761949 -0.000007 0.000011 -0.000011 + 3 h -1.761948 1.761949 -1.761949 -0.000185 -0.000014 0.000014 + 4 h 1.761948 -1.761948 -1.761948 -0.000066 0.000025 -0.000008 + 5 li 1.617255 1.607255 -1.607255 0.000395 0.000039 -0.000039 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 5 xyz: 1(-) wall time: 63.6 date: Mon Sep 11 18:51:43 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76485E-06 + Largest S eigenvalue : 8.86214E-06 + + Time after variat. SCF: 63.7 + Time prior to 1st pass: 63.7 + + + Total DFT energy = -32.601161755859 + One electron energy = -93.880631311259 + Coulomb energy = 44.638268382425 + Exchange-Corr. energy = -9.169281730672 + Nuclear repulsion energy = 25.810482903648 + + Numeric. integr. density = 16.000119616540 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000061 0.000081 -0.000004 + 2 h -1.761949 -1.761949 1.761949 0.000008 -0.000010 0.000010 + 3 h -1.761948 1.761949 -1.761949 0.000196 0.000013 -0.000013 + 4 h 1.761948 -1.761948 -1.761948 0.000065 -0.000024 0.000009 + 5 li 1.597255 1.607255 -1.607255 -0.000419 -0.000052 0.000052 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(+) wall time: 65.3 date: Mon Sep 11 18:51:45 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81664E-06 + Largest S eigenvalue : 8.91441E-06 + + Time after variat. SCF: 65.4 + Time prior to 1st pass: 65.4 + + + Total DFT energy = -32.601161882748 + One electron energy = -93.845522127843 + Coulomb energy = 44.620370696781 + Exchange-Corr. energy = -9.168388376962 + Nuclear repulsion energy = 25.792377925276 + + Numeric. integr. density = 16.000118883043 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000068 -0.000047 0.000017 + 2 h -1.761949 -1.761949 1.761949 0.000011 -0.000007 -0.000011 + 3 h -1.761948 1.761949 -1.761949 0.000025 -0.000066 -0.000008 + 4 h 1.761948 -1.761948 -1.761948 -0.000014 -0.000185 0.000014 + 5 li 1.607255 1.617255 -1.607255 0.000039 0.000395 -0.000039 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(-) wall time: 67.0 date: Mon Sep 11 18:51:47 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76485E-06 + Largest S eigenvalue : 8.86214E-06 + + Time after variat. SCF: 67.1 + Time prior to 1st pass: 67.1 + + + Total DFT energy = -32.601161755765 + One electron energy = -93.880631309847 + Coulomb energy = 44.638268380403 + Exchange-Corr. energy = -9.169281730491 + Nuclear repulsion energy = 25.810482904171 + + Numeric. integr. density = 16.000119616542 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000081 0.000061 -0.000004 + 2 h -1.761949 -1.761949 1.761949 -0.000010 0.000008 0.000010 + 3 h -1.761948 1.761949 -1.761949 -0.000024 0.000065 0.000009 + 4 h 1.761948 -1.761948 -1.761948 0.000013 0.000196 -0.000013 + 5 li 1.607255 1.597255 -1.607255 -0.000052 -0.000419 0.000052 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(+) wall time: 68.6 date: Mon Sep 11 18:51:48 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76485E-06 + Largest S eigenvalue : 8.86213E-06 + + Time after variat. SCF: 68.7 + Time prior to 1st pass: 68.7 + + + Total DFT energy = -32.601161755585 + One electron energy = -93.880631312132 + Coulomb energy = 44.638268382230 + Exchange-Corr. energy = -9.169281730794 + Nuclear repulsion energy = 25.810482905111 + + Numeric. integr. density = 16.000119616546 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000003 -0.000003 0.000037 + 2 h -1.761949 -1.761949 1.761949 -0.000010 -0.000010 -0.000008 + 3 h -1.761948 1.761949 -1.761949 -0.000024 -0.000009 -0.000065 + 4 h 1.761948 -1.761948 -1.761948 -0.000009 -0.000024 -0.000065 + 5 li 1.607255 1.607255 -1.597255 -0.000052 -0.000052 0.000420 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(-) wall time: 70.3 date: Mon Sep 11 18:51:50 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81663E-06 + Largest S eigenvalue : 8.91441E-06 + + Time after variat. SCF: 70.4 + Time prior to 1st pass: 70.4 + + + Total DFT energy = -32.601161882927 + One electron energy = -93.845522125615 + Coulomb energy = 44.620370694986 + Exchange-Corr. energy = -9.168388376652 + Nuclear repulsion energy = 25.792377924354 + + Numeric. integr. density = 16.000118883038 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000016 0.000016 -0.000023 + 2 h -1.761949 -1.761949 1.761949 0.000011 0.000011 0.000007 + 3 h -1.761948 1.761949 -1.761949 0.000025 0.000008 0.000066 + 4 h 1.761948 -1.761948 -1.761948 0.000008 0.000025 0.000066 + 5 li 1.607255 1.607255 -1.617255 0.000039 0.000039 -0.000395 + 6 li 1.607255 -1.607255 1.607255 0.000000 0.000000 0.000000 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(+) wall time: 72.0 date: Mon Sep 11 18:51:52 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81665E-06 + Largest S eigenvalue : 8.91440E-06 + + Time after variat. SCF: 72.1 + Time prior to 1st pass: 72.1 + + + Total DFT energy = -32.601161882624 + One electron energy = -93.845522125984 + Coulomb energy = 44.620370694053 + Exchange-Corr. energy = -9.168388376858 + Nuclear repulsion energy = 25.792377926165 + + Numeric. integr. density = 16.000118883060 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000047 0.000017 -0.000068 + 2 h -1.761949 -1.761949 1.761949 -0.000185 0.000014 -0.000014 + 3 h -1.761948 1.761949 -1.761949 -0.000007 -0.000011 0.000011 + 4 h 1.761948 -1.761948 -1.761948 -0.000066 -0.000008 0.000025 + 5 li 1.607255 1.607255 -1.607255 0.000023 -0.000016 0.000016 + 6 li 1.617255 -1.607255 1.607255 0.000395 -0.000039 0.000039 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 6 xyz: 1(-) wall time: 73.7 date: Mon Sep 11 18:51:53 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76484E-06 + Largest S eigenvalue : 8.86215E-06 + + Time after variat. SCF: 73.8 + Time prior to 1st pass: 73.8 + + + Total DFT energy = -32.601161755913 + One electron energy = -93.880631311641 + Coulomb energy = 44.638268383057 + Exchange-Corr. energy = -9.169281730591 + Nuclear repulsion energy = 25.810482903262 + + Numeric. integr. density = 16.000119616527 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000061 -0.000004 0.000081 + 2 h -1.761949 -1.761949 1.761949 0.000196 -0.000013 0.000013 + 3 h -1.761948 1.761949 -1.761949 0.000008 0.000010 -0.000010 + 4 h 1.761948 -1.761948 -1.761948 0.000065 0.000009 -0.000024 + 5 li 1.607255 1.607255 -1.607255 -0.000037 0.000003 -0.000003 + 6 li 1.597255 -1.607255 1.607255 -0.000419 0.000052 -0.000052 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(+) wall time: 75.3 date: Mon Sep 11 18:51:55 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76485E-06 + Largest S eigenvalue : 8.86213E-06 + + Time after variat. SCF: 75.4 + Time prior to 1st pass: 75.4 + + + Total DFT energy = -32.601161755398 + One electron energy = -93.880631315798 + Coulomb energy = 44.638268386958 + Exchange-Corr. energy = -9.169281731564 + Nuclear repulsion energy = 25.810482905006 + + Numeric. integr. density = 16.000119616531 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000003 0.000037 -0.000003 + 2 h -1.761949 -1.761949 1.761949 -0.000024 -0.000065 -0.000009 + 3 h -1.761948 1.761949 -1.761949 -0.000010 -0.000008 -0.000010 + 4 h 1.761948 -1.761948 -1.761948 -0.000009 -0.000065 -0.000024 + 5 li 1.607255 1.607255 -1.607255 0.000004 -0.000061 0.000081 + 6 li 1.607255 -1.597255 1.607255 -0.000052 0.000420 -0.000052 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 6 xyz: 2(-) wall time: 77.0 date: Mon Sep 11 18:51:57 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81663E-06 + Largest S eigenvalue : 8.91441E-06 + + Time after variat. SCF: 77.2 + Time prior to 1st pass: 77.2 + + + Total DFT energy = -32.601161883119 + One electron energy = -93.845522121995 + Coulomb energy = 44.620370690289 + Exchange-Corr. energy = -9.168388375881 + Nuclear repulsion energy = 25.792377924468 + + Numeric. integr. density = 16.000118883054 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000016 -0.000023 0.000016 + 2 h -1.761949 -1.761949 1.761949 0.000025 0.000066 0.000008 + 3 h -1.761948 1.761949 -1.761949 0.000011 0.000007 0.000011 + 4 h 1.761948 -1.761948 -1.761948 0.000008 0.000066 0.000025 + 5 li 1.607255 1.607255 -1.607255 -0.000017 0.000047 -0.000068 + 6 li 1.607255 -1.617255 1.607255 0.000039 -0.000395 0.000039 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(+) wall time: 78.7 date: Mon Sep 11 18:51:58 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81664E-06 + Largest S eigenvalue : 8.91440E-06 + + Time after variat. SCF: 78.8 + Time prior to 1st pass: 78.8 + + + Total DFT energy = -32.601161882861 + One electron energy = -93.845522125024 + Coulomb energy = 44.620370693196 + Exchange-Corr. energy = -9.168388376516 + Nuclear repulsion energy = 25.792377925482 + + Numeric. integr. density = 16.000118883056 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000068 0.000017 -0.000047 + 2 h -1.761949 -1.761949 1.761949 0.000025 -0.000008 -0.000066 + 3 h -1.761948 1.761949 -1.761949 0.000011 -0.000011 -0.000007 + 4 h 1.761948 -1.761948 -1.761948 -0.000014 0.000014 -0.000185 + 5 li 1.607255 1.607255 -1.607255 -0.000017 0.000068 -0.000047 + 6 li 1.607255 -1.607255 1.617255 0.000039 -0.000039 0.000395 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 6 xyz: 3(-) wall time: 80.4 date: Mon Sep 11 18:52:00 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76484E-06 + Largest S eigenvalue : 8.86214E-06 + + Time after variat. SCF: 80.5 + Time prior to 1st pass: 80.5 + + + Total DFT energy = -32.601161755672 + One electron energy = -93.880631312677 + Coulomb energy = 44.638268383970 + Exchange-Corr. energy = -9.169281730931 + Nuclear repulsion energy = 25.810482903966 + + Numeric. integr. density = 16.000119616529 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000081 -0.000004 0.000061 + 2 h -1.761949 -1.761949 1.761949 -0.000024 0.000009 0.000065 + 3 h -1.761948 1.761949 -1.761949 -0.000010 0.000010 0.000008 + 4 h 1.761948 -1.761948 -1.761948 0.000013 -0.000013 0.000196 + 5 li 1.607255 1.607255 -1.607255 0.000004 -0.000081 0.000061 + 6 li 1.607255 -1.607255 1.597255 -0.000052 0.000052 -0.000419 + 7 li -1.607255 1.607255 1.607255 0.000000 0.000000 0.000000 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(+) wall time: 82.1 date: Mon Sep 11 18:52:02 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76484E-06 + Largest S eigenvalue : 8.86213E-06 + + Time after variat. SCF: 82.2 + Time prior to 1st pass: 82.2 + + + Total DFT energy = -32.601161755375 + One electron energy = -93.880631317692 + Coulomb energy = 44.638268389406 + Exchange-Corr. energy = -9.169281731880 + Nuclear repulsion energy = 25.810482904791 + + Numeric. integr. density = 16.000119616529 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000037 -0.000003 -0.000003 + 2 h -1.761949 -1.761949 1.761949 -0.000065 -0.000024 -0.000009 + 3 h -1.761948 1.761949 -1.761949 -0.000065 -0.000009 -0.000024 + 4 h 1.761948 -1.761948 -1.761948 -0.000008 -0.000010 -0.000010 + 5 li 1.607255 1.607255 -1.607255 -0.000061 0.000004 0.000081 + 6 li 1.607255 -1.607255 1.607255 -0.000061 0.000081 0.000004 + 7 li -1.597255 1.607255 1.607255 0.000420 -0.000052 -0.000052 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 7 xyz: 1(-) wall time: 83.8 date: Mon Sep 11 18:52:03 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81663E-06 + Largest S eigenvalue : 8.91440E-06 + + Time after variat. SCF: 83.9 + Time prior to 1st pass: 83.9 + + + Total DFT energy = -32.601161883130 + One electron energy = -93.845522120113 + Coulomb energy = 44.620370687867 + Exchange-Corr. energy = -9.168388375570 + Nuclear repulsion energy = 25.792377924686 + + Numeric. integr. density = 16.000118883056 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000023 0.000016 0.000016 + 2 h -1.761949 -1.761949 1.761949 0.000066 0.000025 0.000008 + 3 h -1.761948 1.761949 -1.761949 0.000066 0.000008 0.000025 + 4 h 1.761948 -1.761948 -1.761948 0.000007 0.000011 0.000011 + 5 li 1.607255 1.607255 -1.607255 0.000047 -0.000017 -0.000068 + 6 li 1.607255 -1.607255 1.607255 0.000047 -0.000068 -0.000017 + 7 li -1.617255 1.607255 1.607255 -0.000395 0.000039 0.000039 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(+) wall time: 85.5 date: Mon Sep 11 18:52:05 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81665E-06 + Largest S eigenvalue : 8.91440E-06 + + Time after variat. SCF: 85.6 + Time prior to 1st pass: 85.6 + + + Total DFT energy = -32.601161882623 + One electron energy = -93.845522122974 + Coulomb energy = 44.620370690615 + Exchange-Corr. energy = -9.168388376432 + Nuclear repulsion energy = 25.792377926167 + + Numeric. integr. density = 16.000118883060 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000017 -0.000047 -0.000068 + 2 h -1.761949 -1.761949 1.761949 0.000014 -0.000185 -0.000014 + 3 h -1.761948 1.761949 -1.761949 -0.000008 -0.000066 0.000025 + 4 h 1.761948 -1.761948 -1.761948 -0.000011 -0.000007 0.000011 + 5 li 1.607255 1.607255 -1.607255 -0.000016 0.000023 0.000016 + 6 li 1.607255 -1.607255 1.607255 0.000068 -0.000047 -0.000017 + 7 li -1.607255 1.617255 1.607255 -0.000039 0.000395 0.000039 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 7 xyz: 2(-) wall time: 87.2 date: Mon Sep 11 18:52:07 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76484E-06 + Largest S eigenvalue : 8.86215E-06 + + Time after variat. SCF: 87.3 + Time prior to 1st pass: 87.3 + + + Total DFT energy = -32.601161755909 + One electron energy = -93.880631314674 + Coulomb energy = 44.638268386528 + Exchange-Corr. energy = -9.169281731024 + Nuclear repulsion energy = 25.810482903261 + + Numeric. integr. density = 16.000119616527 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000004 0.000061 0.000081 + 2 h -1.761949 -1.761949 1.761949 -0.000013 0.000196 0.000013 + 3 h -1.761948 1.761949 -1.761949 0.000009 0.000065 -0.000024 + 4 h 1.761948 -1.761948 -1.761948 0.000010 0.000008 -0.000010 + 5 li 1.607255 1.607255 -1.607255 0.000003 -0.000037 -0.000003 + 6 li 1.607255 -1.607255 1.607255 -0.000081 0.000061 0.000004 + 7 li -1.607255 1.597255 1.607255 0.000052 -0.000419 -0.000052 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(+) wall time: 88.8 date: Mon Sep 11 18:52:09 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.81664E-06 + Largest S eigenvalue : 8.91440E-06 + + Time after variat. SCF: 88.9 + Time prior to 1st pass: 88.9 + + + Total DFT energy = -32.601161882819 + One electron energy = -93.845522126137 + Coulomb energy = 44.620370693800 + Exchange-Corr. energy = -9.168388376678 + Nuclear repulsion energy = 25.792377926196 + + Numeric. integr. density = 16.000118883060 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 0.000017 -0.000068 -0.000047 + 2 h -1.761949 -1.761949 1.761949 -0.000008 0.000025 -0.000066 + 3 h -1.761948 1.761949 -1.761949 0.000014 -0.000014 -0.000185 + 4 h 1.761948 -1.761948 -1.761948 -0.000011 0.000011 -0.000007 + 5 li 1.607255 1.607255 -1.607255 0.000068 -0.000017 -0.000047 + 6 li 1.607255 -1.607255 1.607255 -0.000016 0.000016 0.000023 + 7 li -1.607255 1.607255 1.617255 -0.000039 0.000039 0.000395 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 7 xyz: 3(-) wall time: 90.5 date: Mon Sep 11 18:52:10 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.76484E-06 + Largest S eigenvalue : 8.86215E-06 + + Time after variat. SCF: 90.6 + Time prior to 1st pass: 90.6 + + + Total DFT energy = -32.601161755704 + One electron energy = -93.880631311548 + Coulomb energy = 44.638268383372 + Exchange-Corr. energy = -9.169281730775 + Nuclear repulsion energy = 25.810482903247 + + Numeric. integr. density = 16.000119616527 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000004 0.000081 0.000061 + 2 h -1.761949 -1.761949 1.761949 0.000009 -0.000025 0.000065 + 3 h -1.761948 1.761949 -1.761949 -0.000013 0.000013 0.000196 + 4 h 1.761948 -1.761948 -1.761948 0.000010 -0.000010 0.000008 + 5 li 1.607255 1.607255 -1.607255 -0.000081 0.000004 0.000061 + 6 li 1.607255 -1.607255 1.607255 0.000003 -0.000003 -0.000037 + 7 li -1.607255 1.607255 1.597255 0.000052 -0.000052 -0.000419 + 8 h 1.761947 1.761947 1.761947 0.000000 0.000000 0.000000 + + atom: 8 xyz: 1(+) wall time: 92.2 date: Mon Sep 11 18:52:12 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83903E-06 + Largest S eigenvalue : 8.83929E-06 + + Time after variat. SCF: 92.3 + Time prior to 1st pass: 92.3 + + + Total DFT energy = -32.601162342706 + One electron energy = -93.854607830556 + Coulomb energy = 44.624483417047 + Exchange-Corr. energy = -9.168522939262 + Nuclear repulsion energy = 25.797485010065 + + Numeric. integr. density = 16.000119209770 + + Total iterative time = 0.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li -1.607254 -1.607254 -1.607254 -0.000003 0.000015 0.000015 + 2 h -1.761949 -1.761949 1.761949 -0.000020 -0.000038 -0.000010 + 3 h -1.761948 1.761949 -1.761949 -0.000020 -0.000010 -0.000038 + 4 h 1.761948 -1.761948 -1.761948 0.000037 0.000010 0.000010 + 5 li 1.607255 1.607255 -1.607255 -0.000072 0.000003 0.000020 + 6 li 1.607255 -1.607255 1.607255 -0.000072 0.000020 0.000003 + 7 li -1.607255 1.607255 1.607255 -0.000179 -0.000030 -0.000030 + 8 h 1.771947 1.761947 1.761947 0.000327 0.000030 0.000030 + + atom: 8 xyz: 1(-) wall time: 93.9 date: Mon Sep 11 18:52:14 2017 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + + WARNING : Found 3 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 8.83925E-06 Largest S eigenvalue : 8.83948E-06 - Time after variat. SCF: 361.4 - Time prior to 1st pass: 361.4 + Time after variat. SCF: 94.0 + Time prior to 1st pass: 94.0 - Total DFT energy = -32.601140288748 - One electron energy = -93.852930211085 - Coulomb energy = 44.624111741539 - Exchange-Corr. energy = -9.168577680792 - Nuclear repulsion energy = 25.796255861590 + Total DFT energy = -32.601162102928 + One electron energy = -93.871545416298 + Coulomb energy = 44.634153099911 + Exchange-Corr. energy = -9.169145605966 + Nuclear repulsion energy = 25.805375819425 - Numeric. integr. density = 16.000119185921 + Numeric. integr. density = 16.000119356521 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9586,16 +21718,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000064 0.000012 -0.000010 - 2 h -1.762192 -1.762192 1.762192 -0.000037 0.000009 -0.000009 - 3 h -1.772192 1.762192 -1.762192 -0.000328 0.000031 -0.000031 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 0.000016 -0.000002 -0.000002 + 2 h -1.761949 -1.761949 1.761949 0.000020 0.000039 0.000009 + 3 h -1.761948 1.761949 -1.761949 0.000020 0.000009 0.000039 + 4 h 1.761948 -1.761948 -1.761948 -0.000037 -0.000010 -0.000010 + 5 li 1.607255 1.607255 -1.607255 0.000058 -0.000016 -0.000007 + 6 li 1.607255 -1.607255 1.607255 0.000058 -0.000007 -0.000016 + 7 li -1.607255 1.607255 1.607255 0.000202 0.000017 0.000017 + 8 h 1.751947 1.761947 1.761947 -0.000337 -0.000031 -0.000031 - atom: 3 xyz: 2(+) wall time: 379.1 date: Mon Feb 2 22:04:32 2015 + atom: 8 xyz: 2(+) wall time: 95.6 date: Mon Sep 11 18:52:15 2017 NWChem DFT Module @@ -9607,22 +21739,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 - Largest S eigenvalue : 8.83949E-06 + Smallest S eigenvalue : 8.83903E-06 + Largest S eigenvalue : 8.83929E-06 - Time after variat. SCF: 377.5 - Time prior to 1st pass: 377.5 + Time after variat. SCF: 95.7 + Time prior to 1st pass: 95.7 - Total DFT energy = -32.601140288702 - One electron energy = -93.852930211479 - Coulomb energy = 44.624111742066 - Exchange-Corr. energy = -9.168577680897 - Nuclear repulsion energy = 25.796255861608 + Total DFT energy = -32.601162342780 + One electron energy = -93.854607831516 + Coulomb energy = 44.624483417989 + Exchange-Corr. energy = -9.168522939406 + Nuclear repulsion energy = 25.797485010154 - Numeric. integr. density = 16.000119185928 + Numeric. integr. density = 16.000119209771 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9631,16 +21763,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000023 -0.000186 0.000023 - 2 h -1.762192 -1.762192 1.762192 0.000009 -0.000020 0.000039 - 3 h -1.762192 1.772192 -1.762192 -0.000031 0.000328 -0.000031 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 0.000015 -0.000003 0.000015 + 2 h -1.761949 -1.761949 1.761949 -0.000038 -0.000020 -0.000010 + 3 h -1.761948 1.761949 -1.761949 0.000010 0.000037 0.000010 + 4 h 1.761948 -1.761948 -1.761948 -0.000010 -0.000020 -0.000038 + 5 li 1.607255 1.607255 -1.607255 0.000003 -0.000072 0.000020 + 6 li 1.607255 -1.607255 1.607255 -0.000030 -0.000179 -0.000030 + 7 li -1.607255 1.607255 1.607255 0.000020 -0.000072 0.000003 + 8 h 1.761947 1.771947 1.761947 0.000030 0.000327 0.000030 - atom: 3 xyz: 2(-) wall time: 395.2 date: Mon Feb 2 22:04:48 2015 + atom: 8 xyz: 2(-) wall time: 97.3 date: Mon Sep 11 18:52:17 2017 NWChem DFT Module @@ -9652,292 +21784,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 - - Time after variat. SCF: 393.7 - Time prior to 1st pass: 393.7 - - - Total DFT energy = -32.601140265825 - One electron energy = -93.869865172748 - Coulomb energy = 44.633778993336 - Exchange-Corr. energy = -9.169200033262 - Nuclear repulsion energy = 25.804145946849 - - Numeric. integr. density = 16.000119333915 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000024 0.000194 -0.000024 - 2 h -1.762192 -1.762192 1.762192 -0.000010 0.000020 -0.000038 - 3 h -1.762192 1.752192 -1.762192 0.000030 -0.000336 0.000030 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(+) wall time: 411.4 date: Mon Feb 2 22:05:05 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 - - Time after variat. SCF: 409.9 - Time prior to 1st pass: 409.9 - - - Total DFT energy = -32.601140265802 - One electron energy = -93.869865171427 - Coulomb energy = 44.633778992024 - Exchange-Corr. energy = -9.169200033107 - Nuclear repulsion energy = 25.804145946708 - - Numeric. integr. density = 16.000119333927 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000009 -0.000014 -0.000065 - 2 h -1.762192 -1.762192 1.762192 -0.000010 0.000038 -0.000020 - 3 h -1.762192 1.762192 -1.752192 0.000030 -0.000030 0.000336 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 3 xyz: 3(-) wall time: 427.6 date: Mon Feb 2 22:05:21 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 - Largest S eigenvalue : 8.83949E-06 - - Time after variat. SCF: 426.0 - Time prior to 1st pass: 426.0 - - - Total DFT energy = -32.601140288725 - One electron energy = -93.852930212802 - Coulomb energy = 44.624111743380 - Exchange-Corr. energy = -9.168577681052 - Nuclear repulsion energy = 25.796255861750 - - Numeric. integr. density = 16.000119185917 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000010 0.000012 0.000064 - 2 h -1.762192 -1.762192 1.762192 0.000009 -0.000039 0.000020 - 3 h -1.762192 1.762192 -1.772192 -0.000031 0.000031 -0.000328 - 4 h 1.762192 -1.762192 -1.762192 0.000000 0.000000 0.000000 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 4 xyz: 1(+) wall time: 443.8 date: Mon Feb 2 22:05:37 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 - Largest S eigenvalue : 8.83949E-06 - - Time after variat. SCF: 442.2 - Time prior to 1st pass: 442.2 - - - Total DFT energy = -32.601140288712 - One electron energy = -93.852930211603 - Coulomb energy = 44.624111742252 - Exchange-Corr. energy = -9.168577680924 - Nuclear repulsion energy = 25.796255861564 - - Numeric. integr. density = 16.000119185927 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000186 0.000023 0.000023 - 2 h -1.762192 -1.762192 1.762192 -0.000020 0.000009 0.000039 - 3 h -1.762192 1.762192 -1.762192 -0.000020 0.000039 0.000009 - 4 h 1.772192 -1.762192 -1.762192 0.000328 -0.000031 -0.000031 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 4 xyz: 1(-) wall time: 460.4 date: Mon Feb 2 22:05:54 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 - - Time after variat. SCF: 458.8 - Time prior to 1st pass: 458.8 - - - Total DFT energy = -32.601140265815 - One electron energy = -93.869865172624 - Coulomb energy = 44.633778993152 - Exchange-Corr. energy = -9.169200033236 - Nuclear repulsion energy = 25.804145946893 - - Numeric. integr. density = 16.000119333915 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000194 -0.000024 -0.000024 - 2 h -1.762192 -1.762192 1.762192 0.000020 -0.000010 -0.000038 - 3 h -1.762192 1.762192 -1.762192 0.000020 -0.000038 -0.000010 - 4 h 1.752192 -1.762192 -1.762192 -0.000336 0.000030 0.000030 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 4 xyz: 2(+) wall time: 477.1 date: Mon Feb 2 22:06:10 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 - - Time after variat. SCF: 475.4 - Time prior to 1st pass: 475.4 - - - Total DFT energy = -32.601140265767 - One electron energy = -93.869865172976 - Coulomb energy = 44.633778993646 - Exchange-Corr. energy = -9.169200033339 - Nuclear repulsion energy = 25.804145946901 - - Numeric. integr. density = 16.000119333923 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000014 -0.000065 0.000009 - 2 h -1.762192 -1.762192 1.762192 -0.000010 0.000037 0.000010 - 3 h -1.762192 1.762192 -1.762192 0.000038 -0.000020 -0.000010 - 4 h 1.762192 -1.752192 -1.762192 -0.000030 0.000336 0.000030 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 4 xyz: 2(-) wall time: 493.7 date: Mon Feb 2 22:06:27 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 + Smallest S eigenvalue : 8.83926E-06 Largest S eigenvalue : 8.83948E-06 - Time after variat. SCF: 492.0 - Time prior to 1st pass: 492.0 + Time after variat. SCF: 97.4 + Time prior to 1st pass: 97.4 - Total DFT energy = -32.601140288758 - One electron energy = -93.852930211264 - Coulomb energy = 44.624111741768 - Exchange-Corr. energy = -9.168577680822 - Nuclear repulsion energy = 25.796255861559 + Total DFT energy = -32.601162102854 + One electron energy = -93.871545415339 + Coulomb energy = 44.634153098968 + Exchange-Corr. energy = -9.169145605821 + Nuclear repulsion energy = 25.805375819338 - Numeric. integr. density = 16.000119185921 + Numeric. integr. density = 16.000119356520 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9946,16 +21808,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000012 0.000064 -0.000010 - 2 h -1.762192 -1.762192 1.762192 0.000009 -0.000037 -0.000009 - 3 h -1.762192 1.762192 -1.762192 -0.000039 0.000020 0.000009 - 4 h 1.762192 -1.772192 -1.762192 0.000031 -0.000328 -0.000031 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 -0.000002 0.000016 -0.000002 + 2 h -1.761949 -1.761949 1.761949 0.000039 0.000020 0.000009 + 3 h -1.761948 1.761949 -1.761949 -0.000010 -0.000037 -0.000010 + 4 h 1.761948 -1.761948 -1.761948 0.000009 0.000020 0.000039 + 5 li 1.607255 1.607255 -1.607255 -0.000016 0.000058 -0.000007 + 6 li 1.607255 -1.607255 1.607255 0.000017 0.000202 0.000017 + 7 li -1.607255 1.607255 1.607255 -0.000007 0.000058 -0.000016 + 8 h 1.761947 1.751947 1.761947 -0.000031 -0.000337 -0.000031 - atom: 4 xyz: 3(+) wall time: 510.4 date: Mon Feb 2 22:06:44 2015 + atom: 8 xyz: 3(+) wall time: 98.9 date: Mon Sep 11 18:52:19 2017 NWChem DFT Module @@ -9967,22 +21829,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 + Smallest S eigenvalue : 8.83903E-06 + Largest S eigenvalue : 8.83929E-06 - Time after variat. SCF: 508.7 - Time prior to 1st pass: 508.7 + Time after variat. SCF: 99.0 + Time prior to 1st pass: 99.0 - Total DFT energy = -32.601140265777 - One electron energy = -93.869865171545 - Coulomb energy = 44.633778992113 - Exchange-Corr. energy = -9.169200033131 - Nuclear repulsion energy = 25.804145946786 + Total DFT energy = -32.601162342647 + One electron energy = -93.854607831638 + Coulomb energy = 44.624483418407 + Exchange-Corr. energy = -9.168522939585 + Nuclear repulsion energy = 25.797485010168 - Numeric. integr. density = 16.000119333926 + Numeric. integr. density = 16.000119209759 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -9991,16 +21853,16 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000014 0.000009 -0.000065 - 2 h -1.762192 -1.762192 1.762192 0.000038 -0.000010 -0.000020 - 3 h -1.762192 1.762192 -1.762192 -0.000010 0.000010 0.000037 - 4 h 1.762192 -1.762192 -1.752192 -0.000030 0.000030 0.000336 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 + 1 li -1.607254 -1.607254 -1.607254 0.000015 0.000015 -0.000003 + 2 h -1.761949 -1.761949 1.761949 0.000010 0.000010 0.000037 + 3 h -1.761948 1.761949 -1.761949 -0.000038 -0.000010 -0.000020 + 4 h 1.761948 -1.761948 -1.761948 -0.000010 -0.000038 -0.000020 + 5 li 1.607255 1.607255 -1.607255 -0.000030 -0.000030 -0.000179 + 6 li 1.607255 -1.607255 1.607255 0.000003 0.000020 -0.000072 + 7 li -1.607255 1.607255 1.607255 0.000020 0.000003 -0.000072 + 8 h 1.761947 1.761947 1.771947 0.000030 0.000030 0.000327 - atom: 4 xyz: 3(-) wall time: 527.0 date: Mon Feb 2 22:07:00 2015 + atom: 8 xyz: 3(-) wall time: 100.6 date: Mon Sep 11 18:52:20 2017 NWChem DFT Module @@ -10012,1057 +21874,22 @@ task dft frequencies numerical WARNING : Found 3 linear dependencies S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 - Largest S eigenvalue : 8.83949E-06 - - Time after variat. SCF: 525.3 - Time prior to 1st pass: 525.3 - - - Total DFT energy = -32.601140288750 - One electron energy = -93.852930212688 - Coulomb energy = 44.624111743296 - Exchange-Corr. energy = -9.168577681030 - Nuclear repulsion energy = 25.796255861673 - - Numeric. integr. density = 16.000119185918 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000012 -0.000010 0.000064 - 2 h -1.762192 -1.762192 1.762192 -0.000039 0.000009 0.000020 - 3 h -1.762192 1.762192 -1.762192 0.000009 -0.000009 -0.000037 - 4 h 1.762192 -1.762192 -1.772192 0.000031 -0.000031 -0.000328 - 5 li 1.607261 1.607261 -1.607261 0.000000 0.000000 0.000000 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(+) wall time: 543.6 date: Mon Feb 2 22:07:17 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 541.9 - Time prior to 1st pass: 541.9 - - - Total DFT energy = -32.601139885793 - One electron energy = -93.843845418209 - Coulomb energy = 44.619999365351 - Exchange-Corr. energy = -9.168443126645 - Nuclear repulsion energy = 25.791149293710 - - Numeric. integr. density = 16.000118861154 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000054 -0.000075 0.000010 - 2 h -1.762192 -1.762192 1.762192 -0.000008 0.000010 -0.000010 - 3 h -1.762192 1.762192 -1.762192 -0.000185 -0.000013 0.000013 - 4 h 1.762192 -1.762192 -1.762192 -0.000065 0.000024 -0.000009 - 5 li 1.617261 1.607261 -1.607261 0.000402 0.000046 -0.000046 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(-) wall time: 561.1 date: Mon Feb 2 22:07:34 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 559.4 - Time prior to 1st pass: 559.4 - - - Total DFT energy = -32.601139861495 - One electron energy = -93.878946054936 - Coulomb energy = 44.637889153282 - Exchange-Corr. energy = -9.169335474554 - Nuclear repulsion energy = 25.809252514713 - - Numeric. integr. density = 16.000119591902 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000054 0.000074 -0.000011 - 2 h -1.762192 -1.762192 1.762192 0.000008 -0.000010 0.000010 - 3 h -1.762192 1.762192 -1.762192 0.000194 0.000014 -0.000014 - 4 h 1.762192 -1.762192 -1.762192 0.000066 -0.000025 0.000009 - 5 li 1.597261 1.607261 -1.607261 -0.000412 -0.000044 0.000044 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(+) wall time: 578.6 date: Mon Feb 2 22:07:52 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 576.9 - Time prior to 1st pass: 576.9 - - - Total DFT energy = -32.601139885810 - One electron energy = -93.843845416676 - Coulomb energy = 44.619999363645 - Exchange-Corr. energy = -9.168443126419 - Nuclear repulsion energy = 25.791149293640 - - Numeric. integr. density = 16.000118861154 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000075 -0.000054 0.000010 - 2 h -1.762192 -1.762192 1.762192 0.000010 -0.000008 -0.000010 - 3 h -1.762192 1.762192 -1.762192 0.000024 -0.000065 -0.000009 - 4 h 1.762192 -1.762192 -1.762192 -0.000013 -0.000185 0.000013 - 5 li 1.607261 1.617261 -1.607261 0.000046 0.000402 -0.000046 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(-) wall time: 596.1 date: Mon Feb 2 22:08:09 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86235E-06 - - Time after variat. SCF: 594.4 - Time prior to 1st pass: 594.4 - - - Total DFT energy = -32.601139861482 - One electron energy = -93.878946056477 - Coulomb energy = 44.637889154990 - Exchange-Corr. energy = -9.169335474779 - Nuclear repulsion energy = 25.809252514784 - - Numeric. integr. density = 16.000119591901 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000074 0.000054 -0.000011 - 2 h -1.762192 -1.762192 1.762192 -0.000010 0.000008 0.000010 - 3 h -1.762192 1.762192 -1.762192 -0.000025 0.000066 0.000009 - 4 h 1.762192 -1.762192 -1.762192 0.000014 0.000194 -0.000014 - 5 li 1.607261 1.597261 -1.607261 -0.000044 -0.000412 0.000044 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(+) wall time: 613.6 date: Mon Feb 2 22:08:27 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 611.9 - Time prior to 1st pass: 611.9 - - - Total DFT energy = -32.601139861596 - One electron energy = -93.878946052471 - Coulomb energy = 44.637889150406 - Exchange-Corr. energy = -9.169335474094 - Nuclear repulsion energy = 25.809252514564 - - Numeric. integr. density = 16.000119591894 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000010 -0.000010 0.000029 - 2 h -1.762192 -1.762192 1.762192 -0.000010 -0.000010 -0.000008 - 3 h -1.762192 1.762192 -1.762192 -0.000025 -0.000009 -0.000066 - 4 h 1.762192 -1.762192 -1.762192 -0.000009 -0.000025 -0.000066 - 5 li 1.607261 1.607261 -1.597261 -0.000044 -0.000044 0.000412 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 5 xyz: 3(-) wall time: 631.2 date: Mon Feb 2 22:08:44 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 629.3 - Time prior to 1st pass: 629.3 - - - Total DFT energy = -32.601139885702 - One electron energy = -93.843845420629 - Coulomb energy = 44.619999368175 - Exchange-Corr. energy = -9.168443127099 - Nuclear repulsion energy = 25.791149293851 - - Numeric. integr. density = 16.000118861162 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000009 0.000009 -0.000031 - 2 h -1.762192 -1.762192 1.762192 0.000010 0.000010 0.000008 - 3 h -1.762192 1.762192 -1.762192 0.000024 0.000009 0.000065 - 4 h 1.762192 -1.762192 -1.762192 0.000009 0.000024 0.000065 - 5 li 1.607261 1.607261 -1.617261 0.000046 0.000046 -0.000402 - 6 li 1.607261 -1.607262 1.607261 0.000000 0.000000 0.000000 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(+) wall time: 648.7 date: Mon Feb 2 22:09:02 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 646.8 - Time prior to 1st pass: 646.8 - - - Total DFT energy = -32.601139885715 - One electron energy = -93.843845423853 - Coulomb energy = 44.619999371802 - Exchange-Corr. energy = -9.168443127510 - Nuclear repulsion energy = 25.791149293845 - - Numeric. integr. density = 16.000118861144 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000054 0.000010 -0.000075 - 2 h -1.762192 -1.762192 1.762192 -0.000185 0.000013 -0.000013 - 3 h -1.762192 1.762192 -1.762192 -0.000008 -0.000010 0.000010 - 4 h 1.762192 -1.762192 -1.762192 -0.000065 -0.000009 0.000024 - 5 li 1.607261 1.607261 -1.607261 0.000031 -0.000009 0.000009 - 6 li 1.617261 -1.607262 1.607261 0.000402 -0.000046 0.000046 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 6 xyz: 1(-) wall time: 666.4 date: Mon Feb 2 22:09:20 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 664.6 - Time prior to 1st pass: 664.6 - - - Total DFT energy = -32.601139861575 - One electron energy = -93.878946049262 - Coulomb energy = 44.637889146798 - Exchange-Corr. energy = -9.169335473688 - Nuclear repulsion energy = 25.809252514577 - - Numeric. integr. density = 16.000119591913 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000054 -0.000011 0.000074 - 2 h -1.762192 -1.762192 1.762192 0.000194 -0.000014 0.000014 - 3 h -1.762192 1.762192 -1.762192 0.000008 0.000010 -0.000010 - 4 h 1.762192 -1.762192 -1.762192 0.000066 0.000009 -0.000025 - 5 li 1.607261 1.607261 -1.607261 -0.000029 0.000010 -0.000010 - 6 li 1.597261 -1.607262 1.607261 -0.000412 0.000044 -0.000044 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(+) wall time: 684.2 date: Mon Feb 2 22:09:37 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 682.3 - Time prior to 1st pass: 682.3 - - - Total DFT energy = -32.601139861660 - One electron energy = -93.878946050414 - Coulomb energy = 44.637889148209 - Exchange-Corr. energy = -9.169335473812 - Nuclear repulsion energy = 25.809252514357 - - Numeric. integr. density = 16.000119591902 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000010 0.000029 -0.000010 - 2 h -1.762192 -1.762192 1.762192 -0.000025 -0.000066 -0.000009 - 3 h -1.762192 1.762192 -1.762192 -0.000010 -0.000008 -0.000010 - 4 h 1.762192 -1.762192 -1.762192 -0.000009 -0.000066 -0.000025 - 5 li 1.607261 1.607261 -1.607261 0.000011 -0.000054 0.000074 - 6 li 1.607261 -1.597262 1.607261 -0.000044 0.000412 -0.000044 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 6 xyz: 2(-) wall time: 701.9 date: Mon Feb 2 22:09:55 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 700.1 - Time prior to 1st pass: 700.1 - - - Total DFT energy = -32.601139885633 - One electron energy = -93.843845422679 - Coulomb energy = 44.619999370373 - Exchange-Corr. energy = -9.168443127385 - Nuclear repulsion energy = 25.791149294058 - - Numeric. integr. density = 16.000118861155 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000009 -0.000031 0.000009 - 2 h -1.762192 -1.762192 1.762192 0.000024 0.000065 0.000009 - 3 h -1.762192 1.762192 -1.762192 0.000010 0.000008 0.000010 - 4 h 1.762192 -1.762192 -1.762192 0.000009 0.000065 0.000024 - 5 li 1.607261 1.607261 -1.607261 -0.000010 0.000054 -0.000075 - 6 li 1.607261 -1.617262 1.607261 0.000046 -0.000402 0.000046 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(+) wall time: 719.7 date: Mon Feb 2 22:10:13 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 717.8 - Time prior to 1st pass: 717.8 - - - Total DFT energy = -32.601139885747 - One electron energy = -93.843845420048 - Coulomb energy = 44.619999367445 - Exchange-Corr. energy = -9.168443126893 - Nuclear repulsion energy = 25.791149293749 - - Numeric. integr. density = 16.000118861147 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000075 0.000010 -0.000054 - 2 h -1.762192 -1.762192 1.762192 0.000024 -0.000009 -0.000065 - 3 h -1.762192 1.762192 -1.762192 0.000010 -0.000010 -0.000008 - 4 h 1.762192 -1.762192 -1.762192 -0.000013 0.000013 -0.000185 - 5 li 1.607261 1.607261 -1.607261 -0.000010 0.000075 -0.000054 - 6 li 1.607261 -1.607262 1.617261 0.000046 -0.000046 0.000402 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 6 xyz: 3(-) wall time: 737.4 date: Mon Feb 2 22:10:31 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 735.5 - Time prior to 1st pass: 735.5 - - - Total DFT energy = -32.601139861540 - One electron energy = -93.878946053058 - Coulomb energy = 44.637889151143 - Exchange-Corr. energy = -9.169335474301 - Nuclear repulsion energy = 25.809252514677 - - Numeric. integr. density = 16.000119591910 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000074 -0.000011 0.000054 - 2 h -1.762192 -1.762192 1.762192 -0.000025 0.000009 0.000066 - 3 h -1.762192 1.762192 -1.762192 -0.000010 0.000010 0.000008 - 4 h 1.762192 -1.762192 -1.762192 0.000014 -0.000014 0.000194 - 5 li 1.607261 1.607261 -1.607261 0.000011 -0.000074 0.000054 - 6 li 1.607261 -1.607262 1.597261 -0.000044 0.000044 -0.000412 - 7 li -1.607262 1.607261 1.607261 0.000000 0.000000 0.000000 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(+) wall time: 755.2 date: Mon Feb 2 22:10:48 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 753.2 - Time prior to 1st pass: 753.2 - - - Total DFT energy = -32.601139861656 - One electron energy = -93.878946048278 - Coulomb energy = 44.637889145818 - Exchange-Corr. energy = -9.169335473510 - Nuclear repulsion energy = 25.809252514314 - - Numeric. integr. density = 16.000119591903 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000029 -0.000010 -0.000010 - 2 h -1.762192 -1.762192 1.762192 -0.000066 -0.000025 -0.000009 - 3 h -1.762192 1.762192 -1.762192 -0.000066 -0.000009 -0.000025 - 4 h 1.762192 -1.762192 -1.762192 -0.000008 -0.000010 -0.000010 - 5 li 1.607261 1.607261 -1.607261 -0.000054 0.000011 0.000074 - 6 li 1.607261 -1.607262 1.607261 -0.000054 0.000074 0.000011 - 7 li -1.597262 1.607261 1.607261 0.000412 -0.000044 -0.000044 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 7 xyz: 1(-) wall time: 772.9 date: Mon Feb 2 22:11:06 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 771.0 - Time prior to 1st pass: 771.0 - - - Total DFT energy = -32.601139885637 - One electron energy = -93.843845424817 - Coulomb energy = 44.619999372763 - Exchange-Corr. energy = -9.168443127685 - Nuclear repulsion energy = 25.791149294102 - - Numeric. integr. density = 16.000118861155 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000031 0.000009 0.000009 - 2 h -1.762192 -1.762192 1.762192 0.000065 0.000024 0.000009 - 3 h -1.762192 1.762192 -1.762192 0.000065 0.000009 0.000024 - 4 h 1.762192 -1.762192 -1.762192 0.000008 0.000010 0.000010 - 5 li 1.607261 1.607261 -1.607261 0.000054 -0.000010 -0.000075 - 6 li 1.607261 -1.607262 1.607261 0.000054 -0.000075 -0.000010 - 7 li -1.617262 1.607261 1.607261 -0.000402 0.000046 0.000046 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 7 xyz: 2(+) wall time: 790.7 date: Mon Feb 2 22:11:24 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 788.7 - Time prior to 1st pass: 788.7 - - - Total DFT energy = -32.601139885707 - One electron energy = -93.843845425841 - Coulomb energy = 44.619999374038 - Exchange-Corr. energy = -9.168443127798 - Nuclear repulsion energy = 25.791149293895 - - Numeric. integr. density = 16.000118861145 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000010 -0.000054 -0.000075 - 2 h -1.762192 -1.762192 1.762192 0.000013 -0.000185 -0.000013 - 3 h -1.762192 1.762192 -1.762192 -0.000009 -0.000065 0.000024 - 4 h 1.762192 -1.762192 -1.762192 -0.000010 -0.000008 0.000010 - 5 li 1.607261 1.607261 -1.607261 -0.000009 0.000031 0.000009 - 6 li 1.607261 -1.607262 1.607261 0.000075 -0.000054 -0.000010 - 7 li -1.607262 1.617261 1.607261 -0.000046 0.000402 0.000046 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 7 xyz: 2(-) wall time: 808.5 date: Mon Feb 2 22:11:42 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 806.5 - Time prior to 1st pass: 806.5 - - - Total DFT energy = -32.601139861578 - One electron energy = -93.878946047273 - Coulomb energy = 44.637889144568 - Exchange-Corr. energy = -9.169335473401 - Nuclear repulsion energy = 25.809252514528 - - Numeric. integr. density = 16.000119591913 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000011 0.000054 0.000074 - 2 h -1.762192 -1.762192 1.762192 -0.000014 0.000194 0.000014 - 3 h -1.762192 1.762192 -1.762192 0.000009 0.000066 -0.000025 - 4 h 1.762192 -1.762192 -1.762192 0.000010 0.000008 -0.000010 - 5 li 1.607261 1.607261 -1.607261 0.000010 -0.000029 -0.000010 - 6 li 1.607261 -1.607262 1.607261 -0.000074 0.000054 0.000011 - 7 li -1.607262 1.597261 1.607261 0.000044 -0.000412 -0.000044 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(+) wall time: 826.3 date: Mon Feb 2 22:11:59 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.81684E-06 - Largest S eigenvalue : 8.91460E-06 - - Time after variat. SCF: 824.3 - Time prior to 1st pass: 824.3 - - - Total DFT energy = -32.601139885724 - One electron energy = -93.843845424761 - Coulomb energy = 44.619999372924 - Exchange-Corr. energy = -9.168443127697 - Nuclear repulsion energy = 25.791149293810 - - Numeric. integr. density = 16.000118861147 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000010 -0.000075 -0.000054 - 2 h -1.762192 -1.762192 1.762192 -0.000009 0.000024 -0.000065 - 3 h -1.762192 1.762192 -1.762192 0.000013 -0.000013 -0.000185 - 4 h 1.762192 -1.762192 -1.762192 -0.000010 0.000010 -0.000008 - 5 li 1.607261 1.607261 -1.607261 0.000075 -0.000010 -0.000054 - 6 li 1.607261 -1.607262 1.607261 -0.000009 0.000009 0.000031 - 7 li -1.607262 1.607261 1.617261 -0.000046 0.000046 0.000402 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 7 xyz: 3(-) wall time: 844.1 date: Mon Feb 2 22:12:17 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.76504E-06 - Largest S eigenvalue : 8.86234E-06 - - Time after variat. SCF: 842.0 - Time prior to 1st pass: 842.0 - - - Total DFT energy = -32.601139861568 - One electron energy = -93.878946048348 - Coulomb energy = 44.637889145663 - Exchange-Corr. energy = -9.169335473496 - Nuclear repulsion energy = 25.809252514614 - - Numeric. integr. density = 16.000119591911 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000011 0.000074 0.000054 - 2 h -1.762192 -1.762192 1.762192 0.000009 -0.000025 0.000066 - 3 h -1.762192 1.762192 -1.762192 -0.000014 0.000014 0.000194 - 4 h 1.762192 -1.762192 -1.762192 0.000010 -0.000010 0.000008 - 5 li 1.607261 1.607261 -1.607261 -0.000074 0.000011 0.000054 - 6 li 1.607261 -1.607262 1.607261 0.000010 -0.000010 -0.000029 - 7 li -1.607262 1.607261 1.597261 0.000044 -0.000044 -0.000412 - 8 h 1.762192 1.762192 1.762192 0.000000 0.000000 0.000000 - - atom: 8 xyz: 1(+) wall time: 861.8 date: Mon Feb 2 22:12:35 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 - Largest S eigenvalue : 8.83949E-06 - - Time after variat. SCF: 859.8 - Time prior to 1st pass: 859.8 - - - Total DFT energy = -32.601140288645 - One electron energy = -93.852930212103 - Coulomb energy = 44.624111742500 - Exchange-Corr. energy = -9.168577680973 - Nuclear repulsion energy = 25.796255861931 - - Numeric. integr. density = 16.000119185926 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000010 0.000008 0.000008 - 2 h -1.762192 -1.762192 1.762192 -0.000020 -0.000039 -0.000009 - 3 h -1.762192 1.762192 -1.762192 -0.000020 -0.000009 -0.000039 - 4 h 1.762192 -1.762192 -1.762192 0.000037 0.000009 0.000009 - 5 li 1.607261 1.607261 -1.607261 -0.000064 0.000010 0.000012 - 6 li 1.607261 -1.607262 1.607261 -0.000064 0.000012 0.000010 - 7 li -1.607262 1.607261 1.607261 -0.000186 -0.000023 -0.000023 - 8 h 1.772192 1.762192 1.762192 0.000328 0.000031 0.000031 - - atom: 8 xyz: 1(-) wall time: 879.6 date: Mon Feb 2 22:12:53 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 - - Time after variat. SCF: 877.5 - Time prior to 1st pass: 877.5 - - - Total DFT energy = -32.601140265884 - One electron energy = -93.869865172129 - Coulomb energy = 44.633778992907 - Exchange-Corr. energy = -9.169200033189 - Nuclear repulsion energy = 25.804145946527 - - Numeric. integr. density = 16.000119333919 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000009 -0.000009 -0.000009 - 2 h -1.762192 -1.762192 1.762192 0.000020 0.000038 0.000010 - 3 h -1.762192 1.762192 -1.762192 0.000020 0.000010 0.000038 - 4 h 1.762192 -1.762192 -1.762192 -0.000037 -0.000010 -0.000010 - 5 li 1.607261 1.607261 -1.607261 0.000065 -0.000009 -0.000014 - 6 li 1.607261 -1.607262 1.607261 0.000065 -0.000014 -0.000009 - 7 li -1.607262 1.607261 1.607261 0.000194 0.000024 0.000024 - 8 h 1.752192 1.762192 1.762192 -0.000336 -0.000030 -0.000030 - - atom: 8 xyz: 2(+) wall time: 897.4 date: Mon Feb 2 22:13:11 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 - Largest S eigenvalue : 8.83949E-06 - - Time after variat. SCF: 895.3 - Time prior to 1st pass: 895.3 - - - Total DFT energy = -32.601140288641 - One electron energy = -93.852930211795 - Coulomb energy = 44.624111742171 - Exchange-Corr. energy = -9.168577680942 - Nuclear repulsion energy = 25.796255861925 - - Numeric. integr. density = 16.000119185926 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000008 -0.000010 0.000008 - 2 h -1.762192 -1.762192 1.762192 -0.000039 -0.000020 -0.000009 - 3 h -1.762192 1.762192 -1.762192 0.000009 0.000037 0.000009 - 4 h 1.762192 -1.762192 -1.762192 -0.000009 -0.000020 -0.000039 - 5 li 1.607261 1.607261 -1.607261 0.000010 -0.000064 0.000012 - 6 li 1.607261 -1.607262 1.607261 -0.000023 -0.000186 -0.000023 - 7 li -1.607262 1.607261 1.607261 0.000012 -0.000064 0.000010 - 8 h 1.762192 1.772192 1.762192 0.000031 0.000328 0.000031 - - atom: 8 xyz: 2(-) wall time: 915.1 date: Mon Feb 2 22:13:28 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 - - Time after variat. SCF: 913.0 - Time prior to 1st pass: 913.0 - - - Total DFT energy = -32.601140265888 - One electron energy = -93.869865172436 - Coulomb energy = 44.633778993235 - Exchange-Corr. energy = -9.169200033220 - Nuclear repulsion energy = 25.804145946533 - - Numeric. integr. density = 16.000119333919 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000009 0.000009 -0.000009 - 2 h -1.762192 -1.762192 1.762192 0.000038 0.000020 0.000010 - 3 h -1.762192 1.762192 -1.762192 -0.000010 -0.000037 -0.000010 - 4 h 1.762192 -1.762192 -1.762192 0.000010 0.000020 0.000038 - 5 li 1.607261 1.607261 -1.607261 -0.000009 0.000065 -0.000014 - 6 li 1.607261 -1.607262 1.607261 0.000024 0.000194 0.000024 - 7 li -1.607262 1.607261 1.607261 -0.000014 0.000065 -0.000009 - 8 h 1.762192 1.752192 1.762192 -0.000030 -0.000336 -0.000030 - - atom: 8 xyz: 3(+) wall time: 932.9 date: Mon Feb 2 22:13:46 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83924E-06 + Smallest S eigenvalue : 8.83926E-06 Largest S eigenvalue : 8.83948E-06 - Time after variat. SCF: 930.8 - Time prior to 1st pass: 930.8 + Time after variat. SCF: 100.7 + Time prior to 1st pass: 100.7 - Total DFT energy = -32.601140288660 - One electron energy = -93.852930210467 - Coulomb energy = 44.624111740670 - Exchange-Corr. energy = -9.168577680722 - Nuclear repulsion energy = 25.796255861859 + Total DFT energy = -32.601162102990 + One electron energy = -93.871545415188 + Coulomb energy = 44.634153098525 + Exchange-Corr. energy = -9.169145605641 + Nuclear repulsion energy = 25.805375819313 - Numeric. integr. density = 16.000119185929 + Numeric. integr. density = 16.000119356532 - Total iterative time = 6.6s + Total iterative time = 0.6s @@ -11071,140 +21898,95 @@ task dft frequencies numerical atom coordinates gradient x y z x y z - 1 li -1.607261 -1.607262 -1.607262 0.000008 0.000008 -0.000010 - 2 h -1.762192 -1.762192 1.762192 0.000009 0.000009 0.000037 - 3 h -1.762192 1.762192 -1.762192 -0.000039 -0.000009 -0.000020 - 4 h 1.762192 -1.762192 -1.762192 -0.000009 -0.000039 -0.000020 - 5 li 1.607261 1.607261 -1.607261 -0.000023 -0.000023 -0.000186 - 6 li 1.607261 -1.607262 1.607261 0.000010 0.000012 -0.000064 - 7 li -1.607262 1.607261 1.607261 0.000012 0.000010 -0.000064 - 8 h 1.762192 1.762192 1.772192 0.000031 0.000031 0.000328 - - atom: 8 xyz: 3(-) wall time: 950.7 date: Mon Feb 2 22:14:04 2015 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - - WARNING : Found 3 linear dependencies - S eigenvalue threshold: 1.00000E-05 - Smallest S eigenvalue : 8.83945E-06 - Largest S eigenvalue : 8.83969E-06 - - Time after variat. SCF: 948.5 - Time prior to 1st pass: 948.5 - - - Total DFT energy = -32.601140265868 - One electron energy = -93.869865173771 - Coulomb energy = 44.633778994743 - Exchange-Corr. energy = -9.169200033440 - Nuclear repulsion energy = 25.804145946601 - - Numeric. integr. density = 16.000119333915 - - Total iterative time = 6.6s - - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li -1.607261 -1.607262 -1.607262 -0.000009 -0.000009 0.000009 - 2 h -1.762192 -1.762192 1.762192 -0.000010 -0.000010 -0.000037 - 3 h -1.762192 1.762192 -1.762192 0.000038 0.000010 0.000020 - 4 h 1.762192 -1.762192 -1.762192 0.000010 0.000038 0.000020 - 5 li 1.607261 1.607261 -1.607261 0.000024 0.000024 0.000194 - 6 li 1.607261 -1.607262 1.607261 -0.000009 -0.000014 0.000065 - 7 li -1.607262 1.607261 1.607261 -0.000014 -0.000009 0.000065 - 8 h 1.762192 1.762192 1.752192 -0.000030 -0.000030 -0.000336 + 1 li -1.607254 -1.607254 -1.607254 -0.000002 -0.000002 0.000016 + 2 h -1.761949 -1.761949 1.761949 -0.000010 -0.000010 -0.000037 + 3 h -1.761948 1.761949 -1.761949 0.000039 0.000009 0.000020 + 4 h 1.761948 -1.761948 -1.761948 0.000009 0.000039 0.000020 + 5 li 1.607255 1.607255 -1.607255 0.000017 0.000017 0.000202 + 6 li 1.607255 -1.607255 1.607255 -0.000016 -0.000007 0.000058 + 7 li -1.607255 1.607255 1.607255 -0.000007 -0.000016 0.000058 + 8 h 1.761947 1.761947 1.751947 -0.000031 -0.000031 -0.000337 finite difference hessian delta = 1.000000000000000E-002 - 1 2 3 4 5 6 7 8 - 1 0.04069392 0.00451986 0.00451986 -0.00649206 0.00093415 0.00236539 -0.00649206 0.00236539 - 2 0.00451986 0.04069393 0.00451986 0.00093415 -0.00649206 0.00236540 -0.00132097 -0.01899751 - 3 0.00451986 0.00451986 0.04069393 -0.00132098 -0.00132097 -0.01899751 0.00093415 0.00236539 - 4 -0.00649206 0.00093415 -0.00132098 0.03320647 0.00306753 -0.00306753 0.00369069 0.00096130 - 5 0.00093415 -0.00649206 -0.00132097 0.00306753 0.03320647 -0.00306753 -0.00098067 -0.00199876 - 6 0.00236539 0.00236540 -0.01899751 -0.00306753 -0.00306753 0.03320647 0.00098068 0.00382562 - 7 -0.00649206 -0.00132097 0.00093415 0.00369069 -0.00098067 0.00098068 0.03320648 -0.00306753 - 8 0.00236539 -0.01899751 0.00236539 0.00096130 -0.00199876 0.00382562 -0.00306753 0.03320646 - 9 0.00093415 -0.00132097 -0.00649206 -0.00096130 0.00382562 -0.00199876 0.00306753 -0.00306753 - 10 -0.01899751 0.00236538 0.00236539 -0.00199876 0.00096130 0.00382562 -0.00199875 0.00382561 - 11 -0.00132098 -0.00649206 0.00093415 -0.00098067 0.00369069 0.00098067 0.00382561 -0.00199875 - 12 -0.00132097 0.00093416 -0.00649205 0.00382562 -0.00096130 -0.00199876 -0.00098067 0.00098067 - 13 -0.00539196 -0.00745359 0.00106307 -0.00080225 0.00101766 -0.00101767 -0.01897108 -0.00134130 - 14 -0.00745358 -0.00539196 0.00106307 0.00101768 -0.00080225 -0.00101769 0.00246636 -0.00657160 - 15 -0.00097408 -0.00097408 0.00300649 -0.00101766 -0.00101766 -0.00080224 -0.00246636 -0.00088000 - 16 -0.00539196 0.00106307 -0.00745359 -0.01897108 0.00134130 -0.00134130 -0.00080224 -0.00101766 - 17 -0.00097406 0.00300652 -0.00097406 -0.00246636 -0.00657160 -0.00088000 -0.00101766 -0.00080225 - 18 -0.00745358 0.00106307 -0.00539196 0.00246636 -0.00088000 -0.00657160 0.00101771 -0.00101771 - 19 0.00300652 -0.00097405 -0.00097405 -0.00657160 -0.00246636 -0.00088000 -0.00657160 -0.00088000 - 20 0.00106306 -0.00539196 -0.00745359 0.00134132 -0.01897108 -0.00134132 -0.00088000 -0.00657160 - 21 0.00106306 -0.00745358 -0.00539196 -0.00088000 0.00246636 -0.00657160 0.00134134 -0.00134134 - 22 -0.00091801 0.00084897 0.00084897 -0.00199876 -0.00382562 -0.00096130 -0.00199875 -0.00096130 - 23 0.00084898 -0.00091801 0.00084898 -0.00382562 -0.00199876 -0.00096130 0.00098067 0.00369070 - 24 0.00084899 0.00084900 -0.00091801 0.00098067 0.00098067 0.00369069 -0.00382562 -0.00096130 + 1 2 3 4 5 6 7 8 + 1 0.0407 0.0045 0.0045 -0.0065 0.0009 0.0024 -0.0065 0.0024 + 2 0.0045 0.0407 0.0045 0.0009 -0.0065 0.0024 -0.0013 -0.0190 + 3 0.0045 0.0045 0.0407 -0.0013 -0.0013 -0.0190 0.0009 0.0024 + 4 -0.0065 0.0009 -0.0013 0.0332 0.0031 -0.0031 0.0037 0.0010 + 5 0.0009 -0.0065 -0.0013 0.0031 0.0332 -0.0031 -0.0010 -0.0020 + 6 0.0024 0.0024 -0.0190 -0.0031 -0.0031 0.0332 0.0010 0.0038 + 7 -0.0065 -0.0013 0.0009 0.0037 -0.0010 0.0010 0.0332 -0.0031 + 8 0.0024 -0.0190 0.0024 0.0010 -0.0020 0.0038 -0.0031 0.0332 + 9 0.0009 -0.0013 -0.0065 -0.0010 0.0038 -0.0020 0.0031 -0.0031 + 10 -0.0190 0.0024 0.0024 -0.0020 0.0010 0.0038 -0.0020 0.0038 + 11 -0.0013 -0.0065 0.0009 -0.0010 0.0037 0.0010 0.0038 -0.0020 + 12 -0.0013 0.0009 -0.0065 0.0038 -0.0010 -0.0020 -0.0010 0.0010 + 13 -0.0054 -0.0075 0.0011 -0.0008 0.0010 -0.0010 -0.0190 -0.0013 + 14 -0.0075 -0.0054 0.0011 0.0010 -0.0008 -0.0010 0.0025 -0.0066 + 15 -0.0010 -0.0010 0.0030 -0.0010 -0.0010 -0.0008 -0.0025 -0.0009 + 16 -0.0054 0.0011 -0.0075 -0.0190 0.0013 -0.0013 -0.0008 -0.0010 + 17 -0.0010 0.0030 -0.0010 -0.0025 -0.0066 -0.0009 -0.0010 -0.0008 + 18 -0.0075 0.0011 -0.0054 0.0025 -0.0009 -0.0066 0.0010 -0.0010 + 19 0.0030 -0.0010 -0.0010 -0.0066 -0.0025 -0.0009 -0.0066 -0.0009 + 20 0.0011 -0.0054 -0.0075 0.0013 -0.0190 -0.0013 -0.0009 -0.0066 + 21 0.0011 -0.0075 -0.0054 -0.0009 0.0025 -0.0066 0.0013 -0.0013 + 22 -0.0009 0.0009 0.0009 -0.0020 -0.0038 -0.0010 -0.0020 -0.0010 + 23 0.0009 -0.0009 0.0009 -0.0038 -0.0020 -0.0010 0.0010 0.0037 + 24 0.0009 0.0009 -0.0009 0.0010 0.0010 0.0037 -0.0038 -0.0010 - 9 10 11 12 13 14 15 16 - 1 0.00093415 -0.01899751 -0.00132098 -0.00132097 -0.00539196 -0.00745358 -0.00097408 -0.00539196 - 2 -0.00132097 0.00236538 -0.00649206 0.00093416 -0.00745359 -0.00539196 -0.00097408 0.00106307 - 3 -0.00649206 0.00236539 0.00093415 -0.00649205 0.00106307 0.00106307 0.00300649 -0.00745359 - 4 -0.00096130 -0.00199876 -0.00098067 0.00382562 -0.00080225 0.00101768 -0.00101766 -0.01897108 - 5 0.00382562 0.00096130 0.00369069 -0.00096130 0.00101766 -0.00080225 -0.00101766 0.00134130 - 6 -0.00199876 0.00382562 0.00098067 -0.00199876 -0.00101767 -0.00101769 -0.00080224 -0.00134130 - 7 0.00306753 -0.00199875 0.00382561 -0.00098067 -0.01897108 0.00246636 -0.00246636 -0.00080224 - 8 -0.00306753 0.00382561 -0.00199875 0.00098067 -0.00134130 -0.00657160 -0.00088000 -0.00101766 - 9 0.03320647 0.00096131 -0.00096130 0.00369069 0.00134130 -0.00088000 -0.00657160 0.00101766 - 10 0.00096131 0.03320646 -0.00306753 -0.00306753 -0.00657160 -0.00134132 -0.00088000 -0.00657160 - 11 -0.00096130 -0.00306753 0.03320648 0.00306753 0.00246636 -0.01897109 -0.00246636 -0.00088000 - 12 0.00369069 -0.00306753 0.00306753 0.03320647 -0.00088000 0.00134132 -0.00657160 0.00246636 - 13 0.00134130 -0.00657160 0.00246636 -0.00088000 0.04069394 0.00451985 -0.00451985 0.00300651 - 14 -0.00088000 -0.00134132 -0.01897109 0.00134132 0.00451985 0.04069394 -0.00451986 -0.00097406 - 15 -0.00657160 -0.00088000 -0.00246636 -0.00657160 -0.00451985 -0.00451986 0.04069392 0.00097406 - 16 0.00101766 -0.00657160 -0.00088000 0.00246636 0.00300651 -0.00097406 0.00097406 0.04069394 - 17 -0.00101766 -0.00088000 -0.00657160 -0.00246636 0.00106307 -0.00539196 0.00745359 -0.00451986 - 18 -0.00080225 -0.00134134 0.00134134 -0.01897108 -0.00106307 0.00745358 -0.00539196 0.00451986 - 19 -0.00246636 -0.00080225 -0.00101769 -0.00101768 -0.00539196 0.00106307 0.00745359 -0.00539197 - 20 0.00246636 -0.00101768 -0.00080224 0.00101768 -0.00097406 0.00300651 0.00097406 0.00745359 - 21 -0.01897107 -0.00101770 0.00101770 -0.00080225 0.00745358 -0.00106306 -0.00539197 -0.00097404 - 22 -0.00382561 0.00369069 0.00098067 0.00098067 -0.00649206 0.00093415 0.00132097 -0.00649207 - 23 0.00098067 -0.00096130 -0.00199876 -0.00382562 0.00093415 -0.00649206 0.00132097 -0.00236540 - 24 -0.00199875 -0.00096130 -0.00382562 -0.00199876 -0.00236541 -0.00236541 -0.01899750 0.00093414 + 9 10 11 12 13 14 15 16 + 1 0.0009 -0.0190 -0.0013 -0.0013 -0.0054 -0.0075 -0.0010 -0.0054 + 2 -0.0013 0.0024 -0.0065 0.0009 -0.0075 -0.0054 -0.0010 0.0011 + 3 -0.0065 0.0024 0.0009 -0.0065 0.0011 0.0011 0.0030 -0.0075 + 4 -0.0010 -0.0020 -0.0010 0.0038 -0.0008 0.0010 -0.0010 -0.0190 + 5 0.0038 0.0010 0.0037 -0.0010 0.0010 -0.0008 -0.0010 0.0013 + 6 -0.0020 0.0038 0.0010 -0.0020 -0.0010 -0.0010 -0.0008 -0.0013 + 7 0.0031 -0.0020 0.0038 -0.0010 -0.0190 0.0025 -0.0025 -0.0008 + 8 -0.0031 0.0038 -0.0020 0.0010 -0.0013 -0.0066 -0.0009 -0.0010 + 9 0.0332 0.0010 -0.0010 0.0037 0.0013 -0.0009 -0.0066 0.0010 + 10 0.0010 0.0332 -0.0031 -0.0031 -0.0066 -0.0013 -0.0009 -0.0066 + 11 -0.0010 -0.0031 0.0332 0.0031 0.0025 -0.0190 -0.0025 -0.0009 + 12 0.0037 -0.0031 0.0031 0.0332 -0.0009 0.0013 -0.0066 0.0025 + 13 0.0013 -0.0066 0.0025 -0.0009 0.0407 0.0045 -0.0045 0.0030 + 14 -0.0009 -0.0013 -0.0190 0.0013 0.0045 0.0407 -0.0045 -0.0010 + 15 -0.0066 -0.0009 -0.0025 -0.0066 -0.0045 -0.0045 0.0407 0.0010 + 16 0.0010 -0.0066 -0.0009 0.0025 0.0030 -0.0010 0.0010 0.0407 + 17 -0.0010 -0.0009 -0.0066 -0.0025 0.0011 -0.0054 0.0075 -0.0045 + 18 -0.0008 -0.0013 0.0013 -0.0190 -0.0011 0.0075 -0.0054 0.0045 + 19 -0.0025 -0.0008 -0.0010 -0.0010 -0.0054 0.0011 0.0075 -0.0054 + 20 0.0025 -0.0010 -0.0008 0.0010 -0.0010 0.0030 0.0010 0.0075 + 21 -0.0190 -0.0010 0.0010 -0.0008 0.0075 -0.0011 -0.0054 -0.0010 + 22 -0.0038 0.0037 0.0010 0.0010 -0.0065 0.0009 0.0013 -0.0065 + 23 0.0010 -0.0010 -0.0020 -0.0038 0.0009 -0.0065 0.0013 -0.0024 + 24 -0.0020 -0.0010 -0.0038 -0.0020 -0.0024 -0.0024 -0.0190 0.0009 - 17 18 19 20 21 22 23 24 - 1 -0.00097406 -0.00745358 0.00300652 0.00106306 0.00106306 -0.00091801 0.00084898 0.00084899 - 2 0.00300652 0.00106307 -0.00097405 -0.00539196 -0.00745358 0.00084897 -0.00091801 0.00084900 - 3 -0.00097406 -0.00539196 -0.00097405 -0.00745359 -0.00539196 0.00084897 0.00084898 -0.00091801 - 4 -0.00246636 0.00246636 -0.00657160 0.00134132 -0.00088000 -0.00199876 -0.00382562 0.00098067 - 5 -0.00657160 -0.00088000 -0.00246636 -0.01897108 0.00246636 -0.00382562 -0.00199876 0.00098067 - 6 -0.00088000 -0.00657160 -0.00088000 -0.00134132 -0.00657160 -0.00096130 -0.00096130 0.00369069 - 7 -0.00101766 0.00101771 -0.00657160 -0.00088000 0.00134134 -0.00199875 0.00098067 -0.00382562 - 8 -0.00080225 -0.00101771 -0.00088000 -0.00657160 -0.00134134 -0.00096130 0.00369070 -0.00096130 - 9 -0.00101766 -0.00080225 -0.00246636 0.00246636 -0.01897107 -0.00382561 0.00098067 -0.00199875 - 10 -0.00088000 -0.00134134 -0.00080225 -0.00101768 -0.00101770 0.00369069 -0.00096130 -0.00096130 - 11 -0.00657160 0.00134134 -0.00101769 -0.00080224 0.00101770 0.00098067 -0.00199876 -0.00382562 - 12 -0.00246636 -0.01897108 -0.00101768 0.00101768 -0.00080225 0.00098067 -0.00382562 -0.00199876 - 13 0.00106307 -0.00106307 -0.00539196 -0.00097406 0.00745358 -0.00649206 0.00093415 -0.00236541 - 14 -0.00539196 0.00745358 0.00106307 0.00300651 -0.00106306 0.00093415 -0.00649206 -0.00236541 - 15 0.00745359 -0.00539196 0.00745359 0.00097406 -0.00539197 0.00132097 0.00132097 -0.01899750 - 16 -0.00451986 0.00451986 -0.00539197 0.00745359 -0.00097404 -0.00649207 -0.00236540 0.00093414 - 17 0.04069390 -0.00451986 0.00745359 -0.00539197 0.00097404 0.00132098 -0.01899749 0.00132098 - 18 -0.00451986 0.04069393 0.00106306 -0.00106307 0.00300653 0.00093415 -0.00236539 -0.00649207 - 19 0.00745359 0.00106306 0.04069390 -0.00451987 -0.00451987 -0.01899749 0.00132098 0.00132098 - 20 -0.00539197 -0.00106307 -0.00451987 0.04069394 0.00451987 -0.00236539 -0.00649206 0.00093415 - 21 0.00097404 0.00300653 -0.00451987 0.00451987 0.04069392 -0.00236539 0.00093415 -0.00649206 - 22 0.00132098 0.00093415 -0.01899749 -0.00236539 -0.00236539 0.03320645 0.00306753 0.00306753 - 23 -0.01899749 -0.00236539 0.00132098 -0.00649206 0.00093415 0.00306753 0.03320645 0.00306753 - 24 0.00132098 -0.00649207 0.00132098 0.00093415 -0.00649206 0.00306753 0.00306753 0.03320646 + 17 18 19 20 21 22 23 24 + 1 -0.0010 -0.0075 0.0030 0.0011 0.0011 -0.0009 0.0009 0.0009 + 2 0.0030 0.0011 -0.0010 -0.0054 -0.0075 0.0009 -0.0009 0.0009 + 3 -0.0010 -0.0054 -0.0010 -0.0075 -0.0054 0.0009 0.0009 -0.0009 + 4 -0.0025 0.0025 -0.0066 0.0013 -0.0009 -0.0020 -0.0038 0.0010 + 5 -0.0066 -0.0009 -0.0025 -0.0190 0.0025 -0.0038 -0.0020 0.0010 + 6 -0.0009 -0.0066 -0.0009 -0.0013 -0.0066 -0.0010 -0.0010 0.0037 + 7 -0.0010 0.0010 -0.0066 -0.0009 0.0013 -0.0020 0.0010 -0.0038 + 8 -0.0008 -0.0010 -0.0009 -0.0066 -0.0013 -0.0010 0.0037 -0.0010 + 9 -0.0010 -0.0008 -0.0025 0.0025 -0.0190 -0.0038 0.0010 -0.0020 + 10 -0.0009 -0.0013 -0.0008 -0.0010 -0.0010 0.0037 -0.0010 -0.0010 + 11 -0.0066 0.0013 -0.0010 -0.0008 0.0010 0.0010 -0.0020 -0.0038 + 12 -0.0025 -0.0190 -0.0010 0.0010 -0.0008 0.0010 -0.0038 -0.0020 + 13 0.0011 -0.0011 -0.0054 -0.0010 0.0075 -0.0065 0.0009 -0.0024 + 14 -0.0054 0.0075 0.0011 0.0030 -0.0011 0.0009 -0.0065 -0.0024 + 15 0.0075 -0.0054 0.0075 0.0010 -0.0054 0.0013 0.0013 -0.0190 + 16 -0.0045 0.0045 -0.0054 0.0075 -0.0010 -0.0065 -0.0024 0.0009 + 17 0.0407 -0.0045 0.0075 -0.0054 0.0010 0.0013 -0.0190 0.0013 + 18 -0.0045 0.0407 0.0011 -0.0011 0.0030 0.0009 -0.0024 -0.0065 + 19 0.0075 0.0011 0.0407 -0.0045 -0.0045 -0.0190 0.0013 0.0013 + 20 -0.0054 -0.0011 -0.0045 0.0407 0.0045 -0.0024 -0.0065 0.0009 + 21 0.0010 0.0030 -0.0045 0.0045 0.0407 -0.0024 0.0009 -0.0065 + 22 0.0013 0.0009 -0.0190 -0.0024 -0.0024 0.0332 0.0031 0.0031 + 23 -0.0190 -0.0024 0.0013 -0.0065 0.0009 0.0031 0.0332 0.0031 + 24 0.0013 -0.0065 0.0013 0.0009 -0.0065 0.0031 0.0031 0.0332 finite difference derivative dipole; delta = 1.000000000000000E-002 @@ -11212,92 +21994,91 @@ task dft frequencies numerical X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.5762 [ 2.7676] - d_dipole_x/ = 0.0537 [ 0.2579] - d_dipole_x/ = 0.0537 [ 0.2579] - d_dipole_x/ = -0.5767 [ -2.7700] - d_dipole_x/ = -0.0327 [ -0.1569] - d_dipole_x/ = 0.0327 [ 0.1569] - d_dipole_x/ = -0.5767 [ -2.7700] - d_dipole_x/ = 0.0327 [ 0.1569] - d_dipole_x/ = -0.0327 [ -0.1569] - d_dipole_x/ = -0.5767 [ -2.7700] - d_dipole_x/ = 0.0327 [ 0.1569] - d_dipole_x/ = 0.0327 [ 0.1569] - d_dipole_x/ = 0.5762 [ 2.7676] - d_dipole_x/ = 0.0537 [ 0.2579] - d_dipole_x/ = -0.0537 [ -0.2579] - d_dipole_x/ = 0.5762 [ 2.7676] - d_dipole_x/ = -0.0537 [ -0.2579] - d_dipole_x/ = 0.0537 [ 0.2579] - d_dipole_x/ = 0.5762 [ 2.7676] - d_dipole_x/ = -0.0537 [ -0.2579] - d_dipole_x/ = -0.0537 [ -0.2579] - d_dipole_x/ = -0.5767 [ -2.7700] - d_dipole_x/ = -0.0327 [ -0.1569] - d_dipole_x/ = -0.0327 [ -0.1569] + d_dipole_x/ = 0.5763 [ 2.7679] + d_dipole_x/ = 0.0539 [ 0.2591] + d_dipole_x/ = 0.0539 [ 0.2591] + d_dipole_x/ = -0.5769 [ -2.7709] + d_dipole_x/ = -0.0329 [ -0.1578] + d_dipole_x/ = 0.0329 [ 0.1578] + d_dipole_x/ = -0.5769 [ -2.7709] + d_dipole_x/ = 0.0329 [ 0.1578] + d_dipole_x/ = -0.0329 [ -0.1578] + d_dipole_x/ = -0.5769 [ -2.7709] + d_dipole_x/ = 0.0329 [ 0.1578] + d_dipole_x/ = 0.0329 [ 0.1578] + d_dipole_x/ = 0.5763 [ 2.7679] + d_dipole_x/ = 0.0539 [ 0.2591] + d_dipole_x/ = -0.0539 [ -0.2591] + d_dipole_x/ = 0.5763 [ 2.7679] + d_dipole_x/ = -0.0539 [ -0.2591] + d_dipole_x/ = 0.0539 [ 0.2591] + d_dipole_x/ = 0.5763 [ 2.7679] + d_dipole_x/ = -0.0539 [ -0.2591] + d_dipole_x/ = -0.0539 [ -0.2591] + d_dipole_x/ = -0.5769 [ -2.7709] + d_dipole_x/ = -0.0329 [ -0.1578] + d_dipole_x/ = -0.0329 [ -0.1578] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0537 [ 0.2579] - d_dipole_y/ = 0.5762 [ 2.7676] - d_dipole_y/ = 0.0537 [ 0.2579] - d_dipole_y/ = -0.0327 [ -0.1569] - d_dipole_y/ = -0.5767 [ -2.7700] - d_dipole_y/ = 0.0327 [ 0.1569] - d_dipole_y/ = 0.0327 [ 0.1569] - d_dipole_y/ = -0.5767 [ -2.7700] - d_dipole_y/ = 0.0327 [ 0.1569] - d_dipole_y/ = 0.0327 [ 0.1569] - d_dipole_y/ = -0.5767 [ -2.7700] - d_dipole_y/ = -0.0327 [ -0.1569] - d_dipole_y/ = 0.0537 [ 0.2579] - d_dipole_y/ = 0.5762 [ 2.7676] - d_dipole_y/ = -0.0537 [ -0.2579] - d_dipole_y/ = -0.0537 [ -0.2579] - d_dipole_y/ = 0.5762 [ 2.7676] - d_dipole_y/ = -0.0537 [ -0.2579] - d_dipole_y/ = -0.0537 [ -0.2579] - d_dipole_y/ = 0.5762 [ 2.7676] - d_dipole_y/ = 0.0537 [ 0.2579] - d_dipole_y/ = -0.0327 [ -0.1569] - d_dipole_y/ = -0.5767 [ -2.7700] - d_dipole_y/ = -0.0327 [ -0.1569] + d_dipole_y/ = 0.0539 [ 0.2591] + d_dipole_y/ = 0.5763 [ 2.7679] + d_dipole_y/ = 0.0539 [ 0.2591] + d_dipole_y/ = -0.0329 [ -0.1578] + d_dipole_y/ = -0.5769 [ -2.7709] + d_dipole_y/ = 0.0329 [ 0.1578] + d_dipole_y/ = 0.0329 [ 0.1578] + d_dipole_y/ = -0.5769 [ -2.7709] + d_dipole_y/ = 0.0329 [ 0.1578] + d_dipole_y/ = 0.0329 [ 0.1578] + d_dipole_y/ = -0.5769 [ -2.7709] + d_dipole_y/ = -0.0329 [ -0.1578] + d_dipole_y/ = 0.0539 [ 0.2591] + d_dipole_y/ = 0.5763 [ 2.7679] + d_dipole_y/ = -0.0539 [ -0.2591] + d_dipole_y/ = -0.0539 [ -0.2591] + d_dipole_y/ = 0.5763 [ 2.7679] + d_dipole_y/ = -0.0539 [ -0.2591] + d_dipole_y/ = -0.0539 [ -0.2591] + d_dipole_y/ = 0.5763 [ 2.7679] + d_dipole_y/ = 0.0539 [ 0.2591] + d_dipole_y/ = -0.0329 [ -0.1578] + d_dipole_y/ = -0.5769 [ -2.7709] + d_dipole_y/ = -0.0329 [ -0.1578] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0537 [ 0.2579] - d_dipole_z/ = 0.0537 [ 0.2579] - d_dipole_z/ = 0.5762 [ 2.7676] - d_dipole_z/ = 0.0327 [ 0.1569] - d_dipole_z/ = 0.0327 [ 0.1569] - d_dipole_z/ = -0.5767 [ -2.7700] - d_dipole_z/ = -0.0327 [ -0.1569] - d_dipole_z/ = 0.0327 [ 0.1569] - d_dipole_z/ = -0.5767 [ -2.7700] - d_dipole_z/ = 0.0327 [ 0.1569] - d_dipole_z/ = -0.0327 [ -0.1569] - d_dipole_z/ = -0.5767 [ -2.7700] - d_dipole_z/ = -0.0537 [ -0.2579] - d_dipole_z/ = -0.0537 [ -0.2579] - d_dipole_z/ = 0.5762 [ 2.7676] - d_dipole_z/ = 0.0537 [ 0.2579] - d_dipole_z/ = -0.0537 [ -0.2579] - d_dipole_z/ = 0.5762 [ 2.7676] - d_dipole_z/ = -0.0537 [ -0.2579] - d_dipole_z/ = 0.0537 [ 0.2579] - d_dipole_z/ = 0.5762 [ 2.7676] - d_dipole_z/ = -0.0327 [ -0.1569] - d_dipole_z/ = -0.0327 [ -0.1569] - d_dipole_z/ = -0.5767 [ -2.7700] + d_dipole_z/ = 0.0539 [ 0.2591] + d_dipole_z/ = 0.0539 [ 0.2591] + d_dipole_z/ = 0.5763 [ 2.7679] + d_dipole_z/ = 0.0329 [ 0.1578] + d_dipole_z/ = 0.0329 [ 0.1578] + d_dipole_z/ = -0.5769 [ -2.7709] + d_dipole_z/ = -0.0329 [ -0.1578] + d_dipole_z/ = 0.0329 [ 0.1578] + d_dipole_z/ = -0.5769 [ -2.7709] + d_dipole_z/ = 0.0329 [ 0.1578] + d_dipole_z/ = -0.0329 [ -0.1578] + d_dipole_z/ = -0.5769 [ -2.7709] + d_dipole_z/ = -0.0539 [ -0.2591] + d_dipole_z/ = -0.0539 [ -0.2591] + d_dipole_z/ = 0.5763 [ 2.7679] + d_dipole_z/ = 0.0539 [ 0.2591] + d_dipole_z/ = -0.0539 [ -0.2591] + d_dipole_z/ = 0.5763 [ 2.7679] + d_dipole_z/ = -0.0539 [ -0.2591] + d_dipole_z/ = 0.0539 [ 0.2591] + d_dipole_z/ = 0.5763 [ 2.7679] + d_dipole_z/ = -0.0329 [ -0.1578] + d_dipole_z/ = -0.0329 [ -0.1578] + d_dipole_z/ = -0.5769 [ -2.7709] - 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:/scratch/metagga_dat.hess + stpr_wrt_fd_dipole: overwrite of existing file/scratch/metagga_dat.fd_ddipole + triangle hessian written to /scratch/metagga_dat.hess + derivative dipole written to /scratch/metagga_dat.fd_ddipole Deleting state for dft with suffix hess - /home/d3y133/nwchem-dev/nwchem-trunk-nonwad/QA/scratchdir/metagga_dat.movecs + /scratch/metagga_dat.movecs @@ -11314,14 +22095,14 @@ task dft frequencies numerical ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 -1.6072615D+00 -1.6072615D+00 -1.6072616D+00 7.0160000D+00 - H 2 -1.7621920D+00 -1.7621920D+00 1.7621920D+00 1.0078250D+00 - H 3 -1.7621921D+00 1.7621921D+00 -1.7621921D+00 1.0078250D+00 - H 4 1.7621921D+00 -1.7621921D+00 -1.7621921D+00 1.0078250D+00 - Li 5 1.6072613D+00 1.6072613D+00 -1.6072615D+00 7.0160000D+00 - Li 6 1.6072615D+00 -1.6072616D+00 1.6072614D+00 7.0160000D+00 - Li 7 -1.6072616D+00 1.6072615D+00 1.6072614D+00 7.0160000D+00 - H 8 1.7621922D+00 1.7621923D+00 1.7621922D+00 1.0078250D+00 + Li 1 -1.6072540D+00 -1.6072539D+00 -1.6072539D+00 7.0160000D+00 + H 2 -1.7619488D+00 -1.7619491D+00 1.7619491D+00 1.0078250D+00 + H 3 -1.7619481D+00 1.7619486D+00 -1.7619486D+00 1.0078250D+00 + H 4 1.7619483D+00 -1.7619477D+00 -1.7619479D+00 1.0078250D+00 + Li 5 1.6072552D+00 1.6072551D+00 -1.6072551D+00 7.0160000D+00 + Li 6 1.6072550D+00 -1.6072547D+00 1.6072548D+00 7.0160000D+00 + Li 7 -1.6072545D+00 1.6072549D+00 1.6072547D+00 7.0160000D+00 + H 8 1.7619468D+00 1.7619466D+00 1.7619467D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -11334,56 +22115,56 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 5.80016D+00 - 2 6.44222D-01 5.80016D+00 - 3 6.44222D-01 6.44221D-01 5.80016D+00 - 4 -2.44143D+00 3.51302D-01 -4.96772D-01 3.29486D+01 - 5 3.51302D-01 -2.44143D+00 -4.96772D-01 3.04371D+00 3.29486D+01 - 6 8.89541D-01 8.89542D-01 -7.14430D+00 -3.04371D+00 -3.04371D+00 3.29486D+01 - 7 -2.44143D+00 -4.96772D-01 3.51301D-01 3.66204D+00 -9.73060D-01 9.73061D-01 3.29487D+01 - 8 8.89541D-01 -7.14429D+00 8.89542D-01 9.53833D-01 -1.98324D+00 3.79592D+00 -3.04371D+00 3.29486D+01 - 9 3.51303D-01 -4.96771D-01 -2.44143D+00 -9.53834D-01 3.79592D+00 -1.98324D+00 3.04371D+00 -3.04371D+00 3.29486D+01 - 10 -7.14429D+00 8.89538D-01 8.89538D-01 -1.98324D+00 9.53833D-01 3.79592D+00 -1.98323D+00 3.79591D+00 9.53841D-01 3.29486D+01 - 11 -4.96773D-01 -2.44143D+00 3.51302D-01 -9.73061D-01 3.66204D+00 9.73060D-01 3.79591D+00 -1.98323D+00 -9.53840D-01 -3.04371D+00 - 12 -4.96772D-01 3.51303D-01 -2.44143D+00 3.79592D+00 -9.53833D-01 -1.98324D+00 -9.73061D-01 9.73061D-01 3.66204D+00 -3.04371D+00 - 13 -7.68523D-01 -1.06237D+00 1.51521D-01 -3.01696D-01 3.82708D-01 -3.82708D-01 -7.13436D+00 -5.04415D-01 5.04415D-01 -2.47135D+00 - 14 -1.06237D+00 -7.68524D-01 1.51521D-01 3.82715D-01 -3.01696D-01 -3.82717D-01 9.27513D-01 -2.47135D+00 -3.30939D-01 -5.04422D-01 - 15 -1.38837D-01 -1.38837D-01 4.28520D-01 -3.82708D-01 -3.82708D-01 -3.01696D-01 -9.27512D-01 -3.30938D-01 -2.47135D+00 -3.30938D-01 - 16 -7.68523D-01 1.51520D-01 -1.06237D+00 -7.13435D+00 5.04415D-01 -5.04415D-01 -3.01696D-01 -3.82708D-01 3.82707D-01 -2.47135D+00 - 17 -1.38834D-01 4.28523D-01 -1.38834D-01 -9.27512D-01 -2.47135D+00 -3.30938D-01 -3.82708D-01 -3.01696D-01 -3.82708D-01 -3.30939D-01 - 18 -1.06237D+00 1.51521D-01 -7.68524D-01 9.27512D-01 -3.30938D-01 -2.47135D+00 3.82723D-01 -3.82723D-01 -3.01696D-01 -5.04430D-01 - 19 4.28524D-01 -1.38833D-01 -1.38833D-01 -2.47135D+00 -9.27511D-01 -3.30938D-01 -2.47135D+00 -3.30939D-01 -9.27511D-01 -3.01696D-01 - 20 1.51520D-01 -7.68524D-01 -1.06237D+00 5.04423D-01 -7.13435D+00 -5.04423D-01 -3.30938D-01 -2.47135D+00 9.27512D-01 -3.82714D-01 - 21 1.51520D-01 -1.06237D+00 -7.68524D-01 -3.30938D-01 9.27512D-01 -2.47135D+00 5.04430D-01 -5.04430D-01 -7.13435D+00 -3.82723D-01 - 22 -3.45233D-01 3.19269D-01 3.19269D-01 -1.98324D+00 -3.79592D+00 -9.53833D-01 -1.98324D+00 -9.53840D-01 -3.79591D+00 3.66204D+00 - 23 3.19271D-01 -3.45233D-01 3.19272D-01 -3.79592D+00 -1.98324D+00 -9.53833D-01 9.73058D-01 3.66204D+00 9.73060D-01 -9.53833D-01 - 24 3.19277D-01 3.19278D-01 -3.45232D-01 9.73059D-01 9.73059D-01 3.66204D+00 -3.79591D+00 -9.53840D-01 -1.98323D+00 -9.53834D-01 + 1 5.80172D+00 + 2 6.43153D-01 5.80171D+00 + 3 6.43147D-01 6.43144D-01 5.80170D+00 + 4 -2.44323D+00 3.51437D-01 -4.97079D-01 3.29459D+01 + 5 3.51424D-01 -2.44323D+00 -4.97085D-01 3.03664D+00 3.29461D+01 + 6 8.93835D-01 8.93869D-01 -7.15149D+00 -3.03657D+00 -3.03661D+00 3.29462D+01 + 7 -2.44324D+00 -4.97111D-01 3.51444D-01 3.64722D+00 -9.71565D-01 9.71566D-01 3.29462D+01 + 8 8.93764D-01 -7.15148D+00 8.93902D-01 9.48320D-01 -1.96547D+00 3.79106D+00 -3.03649D+00 3.29461D+01 + 9 3.51445D-01 -4.97094D-01 -2.44322D+00 -9.48411D-01 3.79124D+00 -1.96539D+00 3.03662D+00 -3.03653D+00 3.29459D+01 + 10 -7.15146D+00 8.93841D-01 8.93873D-01 -1.96545D+00 9.48333D-01 3.79106D+00 -1.96536D+00 3.79109D+00 9.48419D-01 3.29459D+01 + 11 -4.97239D-01 -2.44324D+00 3.51329D-01 -9.71532D-01 3.64729D+00 9.71474D-01 3.79104D+00 -1.96544D+00 -9.48328D-01 -3.03644D+00 + 12 -4.96897D-01 3.51422D-01 -2.44323D+00 3.79130D+00 -9.48376D-01 -1.96541D+00 -9.71430D-01 9.71440D-01 3.64723D+00 -3.03675D+00 + 13 -7.65966D-01 -1.06230D+00 1.52866D-01 -2.94876D-01 3.86383D-01 -3.86375D-01 -7.15407D+00 -4.97734D-01 4.97712D-01 -2.46965D+00 + 14 -1.06230D+00 -7.65971D-01 1.52869D-01 3.86375D-01 -2.94898D-01 -3.86356D-01 9.24138D-01 -2.46965D+00 -3.23491D-01 -4.97723D-01 + 15 -1.41281D-01 -1.41280D-01 4.25529D-01 -3.86920D-01 -3.86931D-01 -2.94877D-01 -9.23643D-01 -3.23995D-01 -2.46956D+00 -3.24027D-01 + 16 -7.65966D-01 1.52865D-01 -1.06230D+00 -7.15405D+00 4.97709D-01 -4.97733D-01 -2.94876D-01 -3.86376D-01 3.86384D-01 -2.46965D+00 + 17 -1.41221D-01 4.25591D-01 -1.41226D-01 -9.23644D-01 -2.46957D+00 -3.24000D-01 -3.86918D-01 -2.94889D-01 -3.86932D-01 -3.24023D-01 + 18 -1.06230D+00 1.52863D-01 -7.65977D-01 9.24144D-01 -3.23486D-01 -2.46965D+00 3.86370D-01 -3.86368D-01 -2.94899D-01 -4.97731D-01 + 19 4.25595D-01 -1.41216D-01 -1.41224D-01 -2.46957D+00 -9.23621D-01 -3.24009D-01 -2.46955D+00 -3.24019D-01 -9.23617D-01 -2.94927D-01 + 20 1.52870D-01 -7.65954D-01 -1.06228D+00 4.98249D-01 -7.15395D+00 -4.98256D-01 -3.23488D-01 -2.46966D+00 9.24141D-01 -3.86902D-01 + 21 1.52863D-01 -1.06230D+00 -7.65977D-01 -3.23488D-01 9.24143D-01 -2.46965D+00 4.98258D-01 -4.98258D-01 -7.15398D+00 -3.86912D-01 + 22 -3.41362D-01 3.22509D-01 3.22507D-01 -1.96538D+00 -3.79133D+00 -9.48414D-01 -1.96531D+00 -9.48476D-01 -3.79130D+00 3.64700D+00 + 23 3.22513D-01 -3.41362D-01 3.22509D-01 -3.79144D+00 -1.96545D+00 -9.48358D-01 9.71578D-01 3.64715D+00 9.71583D-01 -9.48388D-01 + 24 3.22527D-01 3.22525D-01 -3.41356D-01 9.71631D-01 9.71597D-01 3.64716D+00 -3.79104D+00 -9.48712D-01 -1.96546D+00 -9.48783D-01 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 3.29487D+01 - 12 3.04371D+00 3.29487D+01 - 13 9.27513D-01 -3.30939D-01 5.80016D+00 - 14 -7.13436D+00 5.04422D-01 6.44221D-01 5.80016D+00 - 15 -9.27512D-01 -2.47135D+00 -6.44221D-01 -6.44221D-01 5.80016D+00 - 16 -3.30938D-01 9.27511D-01 4.28522D-01 -1.38835D-01 1.38835D-01 5.80016D+00 - 17 -2.47135D+00 -9.27511D-01 1.51520D-01 -7.68523D-01 1.06237D+00 -6.44222D-01 5.80016D+00 - 18 5.04430D-01 -7.13435D+00 -1.51521D-01 1.06237D+00 -7.68524D-01 6.44222D-01 -6.44222D-01 5.80016D+00 - 19 -3.82716D-01 -3.82714D-01 -7.68524D-01 1.51520D-01 1.06237D+00 -7.68524D-01 1.06237D+00 1.51519D-01 5.80016D+00 - 20 -3.01696D-01 3.82715D-01 -1.38834D-01 4.28522D-01 1.38834D-01 1.06237D+00 -7.68524D-01 -1.51520D-01 -6.44223D-01 5.80016D+00 - 21 3.82723D-01 -3.01697D-01 1.06237D+00 -1.51520D-01 -7.68524D-01 -1.38832D-01 1.38832D-01 4.28525D-01 -6.44223D-01 6.44223D-01 - 22 9.73059D-01 9.73060D-01 -2.44143D+00 3.51302D-01 4.96770D-01 -2.44144D+00 4.96774D-01 3.51300D-01 -7.14429D+00 -8.89539D-01 - 23 -1.98324D+00 -3.79592D+00 3.51301D-01 -2.44143D+00 4.96770D-01 -8.89542D-01 -7.14429D+00 -8.89541D-01 4.96774D-01 -2.44144D+00 - 24 -3.79592D+00 -1.98324D+00 -8.89549D-01 -8.89548D-01 -7.14429D+00 3.51298D-01 4.96775D-01 -2.44144D+00 4.96775D-01 3.51300D-01 + 11 3.29460D+01 + 12 3.03675D+00 3.29464D+01 + 13 9.24135D-01 -3.23494D-01 5.80172D+00 + 14 -7.15410D+00 4.97725D-01 6.43155D-01 5.80174D+00 + 15 -9.23600D-01 -2.46955D+00 -6.43138D-01 -6.43151D-01 5.80171D+00 + 16 -3.23494D-01 9.24134D-01 4.25457D-01 -1.41355D-01 1.41353D-01 5.80171D+00 + 17 -2.46955D+00 -9.23610D-01 1.52851D-01 -7.66008D-01 1.06231D+00 -6.43137D-01 5.80172D+00 + 18 4.97732D-01 -7.15410D+00 -1.52856D-01 1.06231D+00 -7.66006D-01 6.43155D-01 -6.43151D-01 5.80174D+00 + 19 -3.86896D-01 -3.86903D-01 -7.65994D-01 1.52851D-01 1.06229D+00 -7.65998D-01 1.06230D+00 1.52855D-01 5.80171D+00 + 20 -2.94925D-01 3.86907D-01 -1.41352D-01 4.25460D-01 1.41351D-01 1.06230D+00 -7.66000D-01 -1.52862D-01 -6.43148D-01 5.80167D+00 + 21 3.86913D-01 -2.94918D-01 1.06231D+00 -1.52856D-01 -7.66006D-01 -1.41350D-01 1.41351D-01 4.25461D-01 -6.43145D-01 6.43147D-01 + 22 9.71673D-01 9.71646D-01 -2.44325D+00 3.51416D-01 4.96883D-01 -2.44327D+00 4.97118D-01 3.51414D-01 -7.15157D+00 -8.93839D-01 + 23 -1.96540D+00 -3.79127D+00 3.51436D-01 -2.44324D+00 4.97087D-01 -8.93761D-01 -7.15161D+00 -8.93827D-01 4.97077D-01 -2.44323D+00 + 24 -3.79100D+00 -1.96539D+00 -8.93767D-01 -8.93764D-01 -7.15164D+00 3.51448D-01 4.97098D-01 -2.44320D+00 4.97111D-01 3.51436D-01 21 22 23 24 ----- ----- ----- ----- ----- - 21 5.80016D+00 - 22 -8.89538D-01 3.29486D+01 - 23 3.51301D-01 3.04372D+00 3.29486D+01 - 24 -2.44144D+00 3.04372D+00 3.04372D+00 3.29486D+01 + 21 5.80170D+00 + 22 -8.93816D-01 3.29465D+01 + 23 3.51429D-01 3.03672D+00 3.29465D+01 + 24 -2.44321D+00 3.03687D+00 3.03657D+00 3.29464D+01 @@ -11394,119 +22175,119 @@ task dft frequencies numerical 1 2 3 4 5 6 - Frequency -6.73 14.36 19.65 44.76 45.51 45.59 + Frequency -7.65 12.69 22.07 44.91 45.01 45.43 - 1 -0.10900 -0.02608 -0.12867 -0.00063 0.04560 0.17512 - 2 0.10541 0.05777 -0.12058 -0.00780 0.12250 -0.13346 - 3 0.05690 -0.15754 -0.02462 0.00093 -0.17587 -0.04766 - 4 -0.11233 -0.01050 -0.12450 -0.14900 -0.11509 0.04419 - 5 0.10436 0.05557 -0.11946 0.15788 -0.06683 -0.08938 - 6 0.05685 -0.15717 -0.02488 0.00144 -0.18568 -0.05009 - 7 -0.12783 -0.03411 -0.12915 0.13677 0.10871 -0.02984 - 8 0.10486 0.05732 -0.12094 -0.00870 0.12943 -0.14069 - 9 0.05750 -0.15478 -0.02485 -0.16507 0.01051 -0.10190 - 10 -0.10813 -0.02654 -0.12907 -0.00030 0.04840 0.18472 - 11 0.12408 0.06594 -0.11938 -0.14571 0.06980 0.07410 - 12 0.06032 -0.17267 -0.02793 0.15028 -0.02251 0.09096 - 13 -0.12762 -0.03379 -0.12883 0.12859 0.10242 -0.02745 - 14 0.12392 0.06546 -0.11918 -0.13713 0.06613 0.06918 - 15 0.06098 -0.17026 -0.02922 -0.01584 0.16322 0.03649 - 16 -0.11296 -0.01105 -0.12472 -0.14077 -0.10859 0.04236 - 17 0.12316 0.06318 -0.11911 0.01978 -0.11932 0.11769 - 18 0.06061 -0.17208 -0.02785 0.14153 -0.02174 0.08531 - 19 -0.13082 -0.01884 -0.12580 -0.01170 -0.05196 -0.16042 - 20 0.10502 0.05596 -0.11956 0.14932 -0.06274 -0.08480 - 21 0.05760 -0.15544 -0.02497 -0.15624 0.00931 -0.09634 - 22 -0.13159 -0.01856 -0.12547 -0.01200 -0.05486 -0.17047 - 23 0.12368 0.06356 -0.11880 0.02078 -0.12656 0.12534 - 24 0.06114 -0.17059 -0.02893 -0.01632 0.17360 0.03908 + 1 -0.11655 -0.01023 -0.12403 0.03070 0.17750 -0.01822 + 2 0.10054 -0.08279 -0.10887 0.13283 -0.12095 0.02773 + 3 0.04821 0.14710 -0.06659 -0.17019 -0.06485 -0.01707 + 4 -0.12004 -0.02424 -0.11543 -0.09401 0.01354 -0.16827 + 5 0.10002 -0.08204 -0.10814 -0.08285 -0.07586 0.15687 + 6 0.04815 0.14667 -0.06647 -0.17956 -0.06811 -0.01761 + 7 -0.13589 -0.00346 -0.12510 0.08827 -0.00107 0.15400 + 8 0.09995 -0.08255 -0.10907 0.14025 -0.12738 0.02882 + 9 0.04829 0.14602 -0.06632 0.04342 -0.12057 -0.14549 + 10 -0.11580 -0.00992 -0.12441 0.03260 0.18710 -0.01882 + 11 0.11978 -0.08953 -0.10717 0.08564 0.06129 -0.14381 + 12 0.05187 0.16087 -0.07431 -0.05366 0.10629 0.13175 + 13 -0.13564 -0.00361 -0.12472 0.08311 -0.00043 0.14485 + 14 0.11962 -0.08899 -0.10709 0.08105 0.05715 -0.13536 + 15 0.05190 0.15958 -0.07511 0.15930 0.05023 0.00317 + 16 -0.12061 -0.02381 -0.11576 -0.08875 0.01334 -0.15913 + 17 0.11917 -0.08826 -0.10726 -0.12972 0.10586 -0.01475 + 18 0.05219 0.16032 -0.07414 -0.05105 0.09970 0.12419 + 19 -0.13890 -0.01728 -0.11722 -0.03643 -0.16464 0.00380 + 20 0.10062 -0.08236 -0.10821 -0.07792 -0.07196 0.14853 + 21 0.04833 0.14654 -0.06665 0.04048 -0.11409 -0.13790 + 22 -0.13971 -0.01750 -0.11685 -0.03844 -0.17497 0.00449 + 23 0.11979 -0.08859 -0.10699 -0.13768 0.11285 -0.01589 + 24 0.05208 0.16007 -0.07502 0.16944 0.05379 0.00382 7 8 9 10 11 12 - Frequency 392.16 392.17 408.41 408.63 408.99 529.12 + Frequency 391.97 391.99 408.31 408.57 408.78 528.71 - 1 0.06020 0.13978 0.08323 0.09556 0.13605 -0.10937 - 2 0.08888 -0.12227 0.08017 0.16561 -0.03185 -0.10942 - 3 -0.14900 -0.01749 0.18678 0.01679 0.00528 -0.10948 - 4 -0.02383 -0.04940 -0.06762 0.05756 0.00043 -0.00263 - 5 -0.03429 0.04258 -0.06683 0.03956 0.04317 -0.00285 - 6 -0.05114 -0.00600 0.08908 -0.01888 -0.00901 0.00300 - 7 -0.01880 -0.04956 0.02904 -0.07809 0.03459 -0.00304 - 8 0.03018 -0.04271 0.01621 0.08273 -0.03432 0.00298 - 9 0.05506 0.00572 0.00257 -0.05727 0.06731 -0.00282 - 10 0.02098 0.04872 0.01833 0.03416 0.08185 0.00295 - 11 -0.03126 0.04368 0.02694 -0.03013 -0.08017 -0.00301 - 12 0.05310 0.00698 -0.00024 0.00760 -0.08949 -0.00323 - 13 -0.05507 -0.14019 0.11034 -0.14774 0.03370 0.10922 - 14 -0.08806 0.12337 0.10735 -0.07921 -0.13063 0.10917 - 15 -0.15466 -0.01815 -0.18312 -0.01661 -0.00185 -0.10790 - 16 -0.06559 -0.14002 -0.10119 0.14813 -0.04037 0.10952 - 17 0.09376 -0.12310 -0.07778 -0.16378 0.03492 -0.10785 - 18 0.14940 0.01892 -0.00578 0.07870 -0.17003 0.10912 - 19 0.06082 0.14123 -0.08097 -0.09088 -0.13983 -0.10780 - 20 -0.09431 0.12127 -0.09794 0.07363 0.13814 0.10947 - 21 0.15365 0.01665 0.00043 -0.06381 0.17250 0.10942 - 22 0.02131 0.04950 -0.05615 -0.05095 -0.04545 0.00092 - 23 0.03252 -0.04319 -0.05536 -0.06879 -0.00307 0.00070 - 24 -0.05387 -0.00632 -0.08095 -0.03324 -0.01187 0.00048 + 1 0.04766 0.14442 0.02011 0.08369 0.16488 -0.10941 + 2 0.09934 -0.11387 -0.00745 0.18586 0.01652 -0.10946 + 3 -0.14695 -0.03051 0.15523 0.09735 0.03995 -0.10951 + 4 -0.01956 -0.05144 -0.08736 0.01884 0.00060 -0.00259 + 5 -0.03811 0.03946 -0.08017 -0.00767 0.03888 -0.00279 + 6 -0.05075 -0.01053 0.08792 0.02658 0.00249 0.00308 + 7 -0.01437 -0.05135 0.06156 -0.06271 0.02230 -0.00296 + 8 0.03408 -0.04004 -0.02377 0.08727 -0.01356 0.00306 + 9 0.05453 0.01034 0.02631 -0.06555 0.05420 -0.00276 + 10 0.01670 0.05060 -0.00457 0.01621 0.08949 0.00304 + 11 -0.03499 0.04109 0.04266 0.00730 -0.07924 -0.00294 + 12 0.05249 0.01187 0.00072 0.02996 -0.08521 -0.00313 + 13 -0.04279 -0.14454 0.16553 -0.08487 0.02079 0.10918 + 14 -0.09862 0.11515 0.13869 0.01468 -0.12384 0.10913 + 15 -0.15247 -0.03166 -0.15272 -0.09623 -0.03608 -0.10797 + 16 -0.05279 -0.14511 -0.15752 0.09128 -0.02592 0.10945 + 17 0.10417 -0.11454 0.00870 -0.18412 -0.01279 -0.10792 + 18 0.14725 0.03205 -0.03387 0.10856 -0.14868 0.10908 + 19 0.04825 0.14616 -0.01996 -0.07783 -0.16716 -0.10788 + 20 -0.10444 0.11249 -0.12823 -0.01728 0.13167 0.10940 + 21 0.15141 0.02997 0.02204 -0.09912 0.15336 0.10935 + 22 0.01695 0.05137 -0.02247 -0.05725 -0.06384 0.00101 + 23 0.03632 -0.04033 -0.01543 -0.08315 -0.02643 0.00081 + 24 -0.05330 -0.01107 -0.05456 -0.06198 -0.03201 0.00061 13 14 15 16 17 18 - Frequency 793.31 793.31 793.36 977.95 977.96 989.51 + Frequency 793.87 793.89 793.90 977.35 977.36 989.76 - 1 0.06734 0.02054 0.00002 0.02151 0.00231 -0.02063 - 2 -0.05145 0.04809 -0.00015 -0.01313 0.01661 -0.04479 - 3 -0.01589 -0.06863 0.00014 -0.00837 -0.01892 0.05863 - 4 -0.07793 0.25584 0.37696 0.39631 0.04105 0.31255 - 5 0.18238 0.19433 -0.37756 -0.23498 0.32331 0.40795 - 6 0.10439 0.45033 -0.00074 0.16433 0.37129 -0.42889 - 7 0.07784 -0.25615 -0.37734 0.39127 0.04328 -0.04676 - 8 0.33767 -0.31539 0.00097 0.24639 -0.32729 0.31903 - 9 0.26001 -0.05981 0.37709 -0.16838 -0.36652 -0.34857 - 10 -0.44178 -0.13463 0.00007 -0.41078 -0.04402 0.14568 - 11 -0.18263 -0.19460 0.37768 -0.22802 0.32545 0.13309 - 12 -0.26032 0.05971 -0.37748 -0.15636 -0.36662 -0.26316 - 13 -0.01182 0.03879 0.05745 -0.01897 -0.00212 0.00278 - 14 0.02767 0.02946 -0.05753 0.01080 -0.01635 -0.02183 - 15 0.01594 0.06864 -0.00007 -0.00833 -0.01883 0.02825 - 16 0.01178 -0.03879 -0.05744 -0.01948 -0.00199 -0.04104 - 17 0.05149 -0.04803 0.00014 -0.01258 0.01659 -0.03187 - 18 0.03944 -0.00908 0.05742 0.00755 0.01831 0.03873 - 19 -0.06732 -0.02048 0.00005 0.02092 0.00224 -0.01790 - 20 -0.02768 -0.02947 0.05746 0.01143 -0.01619 -0.05538 - 21 -0.03944 0.00904 -0.05741 0.00870 0.01834 0.04910 - 22 0.44196 0.13460 -0.00018 -0.40444 -0.04335 0.12316 - 23 -0.33765 0.31540 -0.00058 0.24068 -0.32653 0.21160 - 24 -0.10443 -0.45014 0.00063 0.16368 0.36984 -0.17661 + 1 0.00186 0.06818 -0.01743 0.02176 0.00161 -0.02138 + 2 -0.00110 -0.01895 0.06782 -0.01275 0.01708 -0.04489 + 3 -0.00076 -0.04923 -0.05038 -0.00901 -0.01869 0.05793 + 4 0.37680 0.05685 0.26147 0.39717 0.02799 0.32094 + 5 -0.37148 0.26610 0.06868 -0.22384 0.33085 0.41375 + 6 0.00517 0.32325 0.33062 0.17634 0.36562 -0.42486 + 7 -0.37724 -0.05703 -0.26175 0.39150 0.03024 -0.03774 + 8 0.00721 0.12453 -0.44501 0.23641 -0.33505 0.31857 + 9 0.38300 0.18134 -0.18360 -0.18100 -0.36087 -0.33828 + 10 -0.01202 -0.44732 0.11453 -0.41282 -0.03057 0.15014 + 11 0.37160 -0.26654 -0.06872 -0.21626 0.33278 0.13772 + 12 -0.38347 -0.18175 0.18361 -0.16767 -0.36120 -0.25453 + 13 0.05739 0.00859 0.03977 -0.01899 -0.00155 0.00155 + 14 -0.05657 0.04048 0.01038 0.01012 -0.01682 -0.02245 + 15 0.00084 0.04920 0.05027 -0.00898 -0.01862 0.02627 + 16 -0.05737 -0.00870 -0.03972 -0.01959 -0.00129 -0.04236 + 17 0.00107 0.01898 -0.06767 -0.01214 0.01707 -0.03326 + 18 0.05829 0.02762 -0.02789 0.00806 0.01817 0.03752 + 19 -0.00178 -0.06801 0.01745 0.02112 0.00157 -0.01973 + 20 0.05648 -0.04046 -0.01047 0.01094 -0.01660 -0.05628 + 21 -0.05827 -0.02756 0.02791 0.00948 0.01812 0.04771 + 22 0.01188 0.44745 -0.11465 -0.40588 -0.03011 0.13686 + 23 -0.00675 -0.12452 0.44498 0.23010 -0.33432 0.22214 + 24 -0.00529 -0.32316 -0.33039 0.17575 0.36422 -0.16225 19 20 21 22 23 24 - Frequency 989.74 989.98 1019.57 1019.82 1020.08 1154.10 + Frequency 990.03 990.24 1019.54 1019.93 1020.24 1153.38 - 1 -0.06155 0.00078 0.03196 0.01621 0.00716 0.00024 - 2 0.04186 -0.02157 0.03505 0.00424 0.00983 0.00026 - 3 0.00757 -0.02721 0.03576 0.00832 -0.00168 0.00029 - 4 0.32800 0.13083 -0.08329 -0.30921 0.36868 -0.28719 - 5 -0.07895 0.21844 -0.24912 0.36471 0.21062 -0.28738 - 6 -0.06117 0.16206 -0.43341 -0.14648 -0.17482 0.28861 - 7 0.44674 0.15033 -0.03635 -0.02261 -0.48816 -0.28664 - 8 -0.30942 0.12116 -0.44294 -0.20610 0.00756 0.28883 - 9 0.17210 0.25978 -0.23957 0.42444 0.02790 -0.28760 - 10 0.43337 -0.03956 -0.48529 -0.02837 -0.03544 0.28905 - 11 -0.32330 0.31683 0.00684 -0.20377 -0.44435 -0.28686 - 12 -0.19225 0.33828 -0.03074 -0.43129 0.23026 -0.28705 - 13 -0.06194 -0.02107 0.00743 0.01603 0.03252 -0.00111 - 14 0.04336 -0.04382 0.01047 0.00426 0.03515 -0.00109 - 15 -0.00639 -0.05898 0.00267 -0.00778 -0.03559 0.00122 - 16 -0.04744 -0.01869 0.01004 0.03202 -0.01537 -0.00109 - 17 0.01348 -0.05573 -0.00066 -0.02786 0.02378 0.00120 - 18 0.02335 -0.04710 0.01379 0.02435 -0.02425 -0.00107 - 19 -0.04614 -0.04289 -0.01540 0.03188 0.00981 0.00119 - 20 0.01371 -0.03185 0.02472 -0.02751 -0.00144 -0.00107 - 21 -0.02093 -0.03755 0.02543 -0.02344 -0.01293 -0.00104 - 22 0.30512 0.32854 0.37022 -0.30741 -0.08189 0.28728 - 23 -0.07260 0.40994 0.20320 0.37138 -0.24110 0.28709 - 24 0.05584 0.43098 0.16560 0.14370 0.43399 0.28690 + 1 -0.06071 0.00812 0.03318 0.01411 0.00644 0.00027 + 2 0.04005 -0.02449 0.03553 0.00172 0.00929 0.00030 + 3 0.00371 -0.02936 0.03636 0.00567 -0.00247 0.00033 + 4 0.33521 0.08546 -0.09942 -0.29758 0.37395 -0.28723 + 5 -0.06086 0.21330 -0.21904 0.38507 0.20784 -0.28746 + 6 -0.03660 0.17862 -0.44636 -0.11694 -0.16467 0.28858 + 7 0.46150 0.10241 -0.04644 -0.02825 -0.48715 -0.28654 + 8 -0.29971 0.14321 -0.45690 -0.17214 0.01713 0.28884 + 9 0.20512 0.24894 -0.20853 0.44036 0.02563 -0.28772 + 10 0.42347 -0.09099 -0.48626 0.00492 -0.02763 0.28910 + 11 -0.29055 0.34592 -0.01637 -0.20927 -0.44138 -0.28681 + 12 -0.15241 0.36430 -0.05910 -0.42408 0.23812 -0.28707 + 13 -0.06395 -0.01439 0.00912 0.01601 0.03231 -0.00110 + 14 0.03889 -0.04766 0.01140 0.00401 0.03506 -0.00106 + 15 -0.01316 -0.05868 0.00154 -0.00851 -0.03566 0.00125 + 16 -0.04847 -0.01231 0.01209 0.03112 -0.01613 -0.00106 + 17 0.00781 -0.05588 -0.00225 -0.02754 0.02433 0.00123 + 18 0.01777 -0.05047 0.01520 0.02305 -0.02496 -0.00104 + 19 -0.04997 -0.03723 -0.01295 0.03324 0.00959 0.00121 + 20 0.01096 -0.03149 0.02274 -0.02942 -0.00144 -0.00105 + 21 -0.02578 -0.03641 0.02357 -0.02552 -0.01299 -0.00102 + 22 0.33470 0.29173 0.34475 -0.33553 -0.08298 0.28727 + 23 -0.03033 0.40953 0.22421 0.35243 -0.25044 0.28706 + 24 0.10521 0.42770 0.18152 0.13760 0.42922 0.28679 @@ -11514,30 +22295,30 @@ task dft frequencies numerical Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -6.730 || -0.000 0.000 0.000 - 2 14.355 || -0.000 0.001 -0.001 - 3 19.647 || -0.002 -0.002 0.000 - 4 44.759 || 0.000 -0.000 0.000 - 5 45.508 || 0.001 0.002 -0.003 - 6 45.585 || 0.003 -0.002 -0.001 - 7 392.159 || 0.003 0.015 -0.018 - 8 392.173 || 0.006 -0.004 -0.002 - 9 408.409 || 0.483 0.499 -0.065 - 10 408.628 || 0.234 -0.147 0.642 - 11 408.993 || -0.448 0.466 0.269 - 12 529.120 || 0.009 0.010 0.010 - 13 793.310 || -0.001 0.001 0.001 - 14 793.311 || 0.001 0.001 -0.000 - 15 793.357 || 0.002 -0.002 0.002 - 16 977.951 || 0.091 -0.079 -0.011 - 17 977.958 || 0.010 0.016 -0.026 - 18 989.512 || -1.735 -3.479 3.951 - 19 989.742 || -4.913 2.546 0.083 - 20 989.979 || -1.854 -3.465 -3.870 - 21 1019.572 || 0.633 1.297 1.448 - 22 1019.823 || 1.789 -0.872 0.028 - 23 1020.083 || 0.635 1.250 -1.382 - 24 1154.104 || -0.009 -0.007 -0.004 + 1 -7.649 || 0.001 -0.000 0.000 + 2 12.694 || 0.001 0.002 -0.002 + 3 22.065 || -0.002 -0.001 0.000 + 4 44.912 || 0.001 0.003 -0.004 + 5 45.009 || 0.004 -0.002 -0.001 + 6 45.426 || -0.000 0.000 -0.000 + 7 391.974 || 0.002 0.015 -0.018 + 8 391.987 || 0.007 -0.003 -0.004 + 9 408.312 || 0.336 0.486 -0.381 + 10 408.571 || 0.536 -0.023 0.450 + 11 408.780 || -0.305 0.506 0.381 + 12 528.710 || 0.008 0.008 0.009 + 13 793.866 || 0.002 -0.002 0.002 + 14 793.892 || 0.000 0.001 0.001 + 15 793.895 || 0.001 0.000 -0.001 + 16 977.350 || 0.099 -0.087 -0.011 + 17 977.363 || 0.008 0.018 -0.025 + 18 989.758 || -1.852 -3.548 3.832 + 19 990.033 || -5.052 2.213 -0.394 + 20 990.244 || -1.266 -3.615 -3.965 + 21 1019.542 || 0.774 1.261 1.434 + 22 1019.931 || 1.760 -0.954 -0.097 + 23 1020.242 || 0.600 1.249 -1.412 + 24 1153.384 || -0.009 -0.006 -0.003 ---------------------------------------------------------------------------- @@ -11548,30 +22329,30 @@ task dft frequencies numerical Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -6.730 || 0.000000 0.000 0.000 0.000 - 2 14.355 || 0.000000 0.000 0.000 0.000 - 3 19.647 || 0.000000 0.000 0.000 0.000 - 4 44.759 || 0.000000 0.000 0.000 0.000 - 5 45.508 || 0.000001 0.000 0.001 0.000 - 6 45.585 || 0.000001 0.000 0.001 0.000 - 7 392.159 || 0.000024 0.001 0.024 0.001 - 8 392.173 || 0.000003 0.000 0.003 0.000 - 9 408.409 || 0.021103 0.487 20.572 1.110 - 10 408.628 || 0.021157 0.488 20.625 1.113 - 11 408.993 || 0.021259 0.490 20.724 1.118 - 12 529.120 || 0.000012 0.000 0.012 0.001 - 13 793.310 || 0.000000 0.000 0.000 0.000 - 14 793.311 || 0.000000 0.000 0.000 0.000 - 15 793.357 || 0.000000 0.000 0.000 0.000 - 16 977.951 || 0.000636 0.015 0.620 0.033 - 17 977.958 || 0.000045 0.001 0.044 0.002 - 18 989.512 || 1.331905 30.728 1298.407 70.051 - 19 989.742 || 1.327627 30.629 1294.237 69.826 - 20 989.979 || 1.318654 30.422 1285.489 69.354 - 21 1019.572 || 0.181213 4.181 176.655 9.531 - 22 1019.823 || 0.171685 3.961 167.367 9.030 - 23 1020.083 || 0.167870 3.873 163.648 8.829 - 24 1154.104 || 0.000006 0.000 0.006 0.000 + 1 -7.649 || 0.000000 0.000 0.000 0.000 + 2 12.694 || 0.000000 0.000 0.000 0.000 + 3 22.065 || 0.000000 0.000 0.000 0.000 + 4 44.912 || 0.000001 0.000 0.001 0.000 + 5 45.009 || 0.000001 0.000 0.001 0.000 + 6 45.426 || 0.000000 0.000 0.000 0.000 + 7 391.974 || 0.000024 0.001 0.023 0.001 + 8 391.987 || 0.000003 0.000 0.003 0.000 + 9 408.312 || 0.021434 0.495 20.895 1.127 + 10 408.571 || 0.021238 0.490 20.704 1.116 + 11 408.780 || 0.021411 0.494 20.873 1.125 + 12 528.710 || 0.000009 0.000 0.009 0.000 + 13 793.866 || 0.000001 0.000 0.001 0.000 + 14 793.892 || 0.000000 0.000 0.000 0.000 + 15 793.895 || 0.000000 0.000 0.000 0.000 + 16 977.350 || 0.000757 0.017 0.738 0.040 + 17 977.363 || 0.000045 0.001 0.044 0.002 + 18 989.758 || 1.330835 30.703 1297.364 69.951 + 19 990.033 || 1.325386 30.578 1292.052 69.664 + 20 990.244 || 1.317359 30.393 1284.227 69.242 + 21 1019.542 || 0.183947 4.244 179.321 9.669 + 22 1019.931 || 0.174054 4.016 169.677 9.149 + 23 1020.242 || 0.169573 3.912 165.308 8.913 + 24 1153.384 || 0.000005 0.000 0.005 0.000 ---------------------------------------------------------------------------- @@ -11581,7 +22362,7 @@ 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:8.0642D-35 + Projected Nuclear Hessian trans-rot subspace norm:1.1122D-34 (should be close to zero!) -------------------------------------------------------- @@ -11591,90 +22372,90 @@ task dft frequencies numerical 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 5.81447D+00 - 2 6.37939D-01 5.81447D+00 - 3 6.37852D-01 6.37764D-01 5.81447D+00 - 4 -2.44448D+00 3.53981D-01 -4.98080D-01 3.27783D+01 - 5 3.53982D-01 -2.44448D+00 -4.99544D-01 3.12277D+00 3.27783D+01 - 6 9.00654D-01 9.00426D-01 -7.15208D+00 -3.11308D+00 -3.11694D+00 3.27824D+01 - 7 -2.44577D+00 -4.96486D-01 3.52384D-01 3.80924D+00 -1.06048D+00 1.06178D+00 3.27768D+01 - 8 9.01737D-01 -7.15254D+00 9.00882D-01 1.05176D+00 -1.98546D+00 3.91239D+00 -3.10913D+00 3.27798D+01 - 9 3.52898D-01 -4.99090D-01 -2.44493D+00 -1.05046D+00 3.87036D+00 -1.98546D+00 3.11881D+00 -3.11431D+00 3.27757D+01 - 10 -7.15299D+00 9.02191D-01 9.01963D-01 -1.98415D+00 1.05046D+00 3.91525D+00 -1.98754D+00 3.91810D+00 1.04761D+00 3.27772D+01 - 11 -4.96033D-01 -2.44622D+00 3.51302D-01 -1.06180D+00 3.81056D+00 1.05893D+00 3.88027D+00 -1.98754D+00 -1.05674D+00 -3.10650D+00 - 12 -4.97496D-01 3.51303D-01 -2.44622D+00 3.87532D+00 -1.05542D+00 -1.98886D+00 -1.06676D+00 1.05763D+00 3.81187D+00 -3.11036D+00 - 13 -7.69006D-01 -1.05870D+00 1.43905D-01 -2.99364D-01 3.63242D-01 -3.75067D-01 -7.14761D+00 -5.15271D-01 5.06987D-01 -2.46955D+00 - 14 -1.05870D+00 -7.69006D-01 1.43818D-01 3.63247D-01 -2.99364D-01 -3.75303D-01 9.24149D-01 -2.46910D+00 -3.36970D-01 -5.14824D-01 - 15 -1.30358D-01 -1.30445D-01 4.16738D-01 -3.73266D-01 -3.74729D-01 -2.81102D-01 -9.31409D-01 -3.29932D-01 -2.46928D+00 -3.28849D-01 - 16 -7.68560D-01 1.43126D-01 -1.05792D+00 -7.15021D+00 5.05064D-01 -5.13350D-01 -2.96217D-01 -3.75175D-01 3.63351D-01 -2.46837D+00 - 17 -1.31408D-01 4.16020D-01 -1.29722D-01 -9.29560D-01 -2.47182D+00 -3.27398D-01 -3.79753D-01 -2.82733D-01 -3.73099D-01 -3.31629D-01 - 18 -1.05764D+00 1.44538D-01 -7.69726D-01 9.22302D-01 -3.34434D-01 -2.47164D+00 3.69741D-01 -3.73678D-01 -3.00995D-01 -5.12054D-01 - 19 4.15300D-01 -1.30687D-01 -1.30773D-01 -2.46973D+00 -9.31641D-01 -3.30178D-01 -2.47102D+00 -3.29093D-01 -9.32725D-01 -2.84363D-01 - 20 1.43845D-01 -7.69280D-01 -1.05687D+00 5.02985D-01 -7.14813D+00 -5.10578D-01 -3.37644D-01 -2.47091D+00 9.27558D-01 -3.73550D-01 - 21 1.43758D-01 -1.05687D+00 -7.69281D-01 -3.39238D-01 9.27105D-01 -2.47046D+00 5.01396D-01 -5.10130D-01 -7.14858D+00 -3.73787D-01 - 22 -3.36991D-01 3.17649D-01 3.17419D-01 -1.98193D+00 -3.87961D+00 -1.02507D+00 -1.98532D+00 -1.02222D+00 -3.88247D+00 3.84632D+00 - 23 3.17651D-01 -3.36990D-01 3.15958D-01 -3.87962D+00 -1.98193D+00 -1.02893D+00 1.05381D+00 3.84501D+00 1.04368D+00 -1.02352D+00 - 24 3.16193D-01 3.15963D-01 -3.36987D-01 1.04885D+00 1.04499D+00 3.84370D+00 -3.88457D+00 -1.03024D+00 -1.98061D+00 -1.02738D+00 + 1 5.81633D+00 + 2 6.36532D-01 5.81634D+00 + 3 6.36460D-01 6.36423D-01 5.81633D+00 + 4 -2.44531D+00 3.52917D-01 -4.97656D-01 3.27806D+01 + 5 3.52983D-01 -2.44537D+00 -4.98956D-01 3.11910D+00 3.27805D+01 + 6 9.03268D-01 9.03313D-01 -7.16134D+00 -3.11187D+00 -3.11483D+00 3.27659D+01 + 7 -2.44659D+00 -4.95943D-01 3.51169D-01 3.79720D+00 -1.06099D+00 1.05479D+00 3.27805D+01 + 8 9.04441D-01 -7.16186D+00 9.03889D-01 1.04222D+00 -1.96781D+00 3.90254D+00 -3.10741D+00 3.27627D+01 + 9 3.51883D-01 -4.98376D-01 -2.44586D+00 -1.04853D+00 3.87088D+00 -1.96774D+00 3.11464D+00 -3.11157D+00 3.27772D+01 + 10 -7.16247D+00 9.05116D-01 9.05071D-01 -1.96598D+00 1.04102D+00 3.90547D+00 -1.96913D+00 3.90852D+00 1.03806D+00 3.27589D+01 + 11 -4.95400D-01 -2.44718D+00 3.49949D-01 -1.06263D+00 3.79916D+00 1.05159D+00 3.88017D+00 -1.96935D+00 -1.05523D+00 -3.10390D+00 + 12 -4.96502D-01 3.50042D-01 -2.44715D+00 3.87558D+00 -1.05365D+00 -1.97095D+00 -1.06748D+00 1.05003D+00 3.80066D+00 -3.10763D+00 + 13 -7.66602D-01 -1.05803D+00 1.45094D-01 -2.92283D-01 3.66895D-01 -3.79944D-01 -7.16480D+00 -5.09810D-01 5.02362D-01 -2.46914D+00 + 14 -1.05801D+00 -7.66597D-01 1.45067D-01 3.66886D-01 -2.92262D-01 -3.80068D-01 9.21436D-01 -2.46859D+00 -3.30183D-01 -5.09216D-01 + 15 -1.33163D-01 -1.33196D-01 4.13025D-01 -3.78635D-01 -3.79973D-01 -2.74963D-01 -9.27704D-01 -3.26768D-01 -2.46860D+00 -3.25668D-01 + 16 -7.66170D-01 1.44347D-01 -1.05729D+00 -7.16722D+00 5.00539D-01 -5.07968D-01 -2.89695D-01 -3.79614D-01 3.66544D-01 -2.46805D+00 + 17 -1.34090D-01 4.12399D-01 -1.32513D-01 -9.25938D-01 -2.47109D+00 -3.24388D-01 -3.84426D-01 -2.76346D-01 -3.78668D-01 -3.28289D-01 + 18 -1.05708D+00 1.45709D-01 -7.67248D-01 9.19658D-01 -3.27724D-01 -2.47104D+00 3.72629D-01 -3.78732D-01 -2.93625D-01 -5.06603D-01 + 19 4.11752D-01 -1.33438D-01 -1.33485D-01 -2.46921D+00 -9.27751D-01 -3.26981D-01 -2.47047D+00 -3.25852D-01 -9.28911D-01 -2.77631D-01 + 20 1.45005D-01 -7.66810D-01 -1.05631D+00 4.99059D-01 -7.16529D+00 -5.05790D-01 -3.30336D-01 -2.47050D+00 9.24616D-01 -3.78740D-01 + 21 1.44971D-01 -1.05632D+00 -7.66815D-01 -3.32097D-01 9.24088D-01 -2.46997D+00 4.97294D-01 -5.05239D-01 -7.16588D+00 -3.78845D-01 + 22 -3.34073D-01 3.21243D-01 3.21121D-01 -1.96334D+00 -3.87131D+00 -1.02618D+00 -1.96655D+00 -1.02319D+00 -3.87428D+00 3.83332D+00 + 23 3.21245D-01 -3.34085D-01 3.19846D-01 -3.87156D+00 -1.96333D+00 -1.02947D+00 1.05146D+00 3.83161D+00 1.04159D+00 -1.02473D+00 + 24 3.19993D-01 3.19886D-01 -3.34036D-01 1.04663D+00 1.04314D+00 3.82997D+00 -3.87604D+00 -1.03138D+00 -1.96179D+00 -1.02841D+00 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 3.27741D+01 - 12 3.11486D+00 3.27741D+01 - 13 9.24604D-01 -3.35376D-01 5.81148D+00 - 14 -7.14806D+00 5.05398D-01 6.31266D-01 5.81148D+00 - 15 -9.32493D-01 -2.47057D+00 -6.35534D-01 -6.35621D-01 5.81216D+00 - 16 -3.40180D-01 9.29406D-01 4.13565D-01 -1.38594D-01 1.33148D-01 5.80949D+00 - 17 -2.46849D+00 -9.34574D-01 1.41034D-01 -7.69399D-01 1.05995D+00 -6.37454D-01 5.81360D+00 - 18 5.03320D-01 -7.14598D+00 -1.46480D-01 1.05403D+00 -7.69399D-01 6.33185D-01 -6.37063D-01 5.81292D+00 - 19 -3.78128D-01 -3.79590D-01 -7.70120D-01 1.41754D-01 1.05890D+00 -7.69674D-01 1.05785D+00 1.42806D-01 5.81504D+00 - 20 -2.97848D-01 3.69845D-01 -1.37873D-01 4.12845D-01 1.34200D-01 1.05248D+00 -7.69674D-01 -1.44981D-01 -6.38895D-01 5.81093D+00 - 21 3.69851D-01 -2.97848D-01 1.05326D+00 -1.45701D-01 -7.68954D-01 -1.37093D-01 1.34918D-01 4.12127D-01 -6.38983D-01 6.35104D-01 - 22 1.05250D+00 1.04864D+00 -2.44713D+00 3.46850D-01 5.09121D-01 -2.44595D+00 5.06347D-01 3.49626D-01 -7.15075D+00 -8.98778D-01 - 23 -1.98402D+00 -3.88743D+00 3.46849D-01 -2.44713D+00 5.07659D-01 -8.96698D-01 -7.15284D+00 -8.94205D-01 5.04265D-01 -2.44387D+00 - 24 -3.88743D+00 -1.98402D+00 -8.91898D-01 -8.92127D-01 -7.15492D+00 3.51650D-01 5.05579D-01 -2.44505D+00 5.02802D-01 3.54429D-01 + 11 3.27769D+01 + 12 3.11077D+00 3.27772D+01 + 13 9.22020D-01 -3.28485D-01 5.81404D+00 + 14 -7.16540D+00 5.00612D-01 6.30123D-01 5.81405D+00 + 15 -9.28864D-01 -2.46985D+00 -6.34362D-01 -6.34434D-01 5.81209D+00 + 16 -3.32838D-01 9.26387D-01 4.10137D-01 -1.40849D-01 1.34688D-01 5.81228D+00 + 17 -2.46793D+00 -9.30752D-01 1.41808D-01 -7.67116D-01 1.05947D+00 -6.36133D-01 5.81340D+00 + 18 4.98738D-01 -7.16354D+00 -1.47979D-01 1.05507D+00 -7.67113D-01 6.31881D-01 -6.35730D-01 5.81537D+00 + 19 -3.83129D-01 -3.84445D-01 -7.67755D-01 1.42462D-01 1.05851D+00 -7.67323D-01 1.05752D+00 1.43435D-01 5.81469D+00 + 20 -2.91020D-01 3.72718D-01 -1.40183D-01 4.09487D-01 1.35647D-01 1.05359D+00 -7.67329D-01 -1.46587D-01 -6.37440D-01 5.81354D+00 + 21 3.72712D-01 -2.91016D-01 1.05433D+00 -1.47239D-01 -7.66674D-01 -1.39443D-01 1.36294D-01 4.08830D-01 -6.37484D-01 6.33629D-01 + 22 1.04979D+00 1.04634D+00 -2.44771D+00 3.45619D-01 5.08894D-01 -2.44661D+00 5.06463D-01 3.48185D-01 -7.16071D+00 -9.00697D-01 + 23 -1.96482D+00 -3.87922D+00 3.45635D-01 -2.44772D+00 5.07704D-01 -8.98756D-01 -7.16263D+00 -8.96390D-01 5.04545D-01 -2.44468D+00 + 24 -3.87898D+00 -1.96490D+00 -8.94391D-01 -8.94470D-01 -7.16453D+00 3.49998D-01 5.05815D-01 -2.44579D+00 5.03232D-01 3.52546D-01 21 22 23 24 ----- ----- ----- ----- ----- - 21 5.81093D+00 - 22 -8.99008D-01 3.27874D+01 - 23 3.54430D-01 3.13149D+00 3.27874D+01 - 24 -2.44387D+00 3.12763D+00 3.12377D+00 3.27874D+01 + 21 5.81357D+00 + 22 -9.00772D-01 3.27849D+01 + 23 3.52574D-01 3.12539D+00 3.27849D+01 + 24 -2.44468D+00 3.12214D+00 3.11847D+00 3.27848D+01 center of mass -------------- - x = -0.00000006 y = -0.00000007 z = -0.00000005 + x = 0.00000031 y = 0.00000026 z = 0.00000007 moments of inertia (a.u.) ------------------ - 170.031829271842 0.000006714050 -0.000002897310 - 0.000006714050 170.031829026300 -0.000003808521 - -0.000002897310 -0.000003808521 170.031828869329 + 170.023662555111 0.000013463155 0.000026180877 + 0.000013463155 170.023664685132 0.000036830967 + 0.000026180877 0.000036830967 170.023666975683 Rotational Constants -------------------- - A= 0.354052 cm-1 ( 0.509391 K) - B= 0.354052 cm-1 ( 0.509391 K) - C= 0.354052 cm-1 ( 0.509391 K) + A= 0.354069 cm-1 ( 0.509416 K) + B= 0.354069 cm-1 ( 0.509416 K) + C= 0.354069 cm-1 ( 0.509415 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 20.049 kcal/mol ( 0.031950 au) - Thermal correction to Energy = 23.273 kcal/mol ( 0.037088 au) + Zero-Point correction to Energy = 20.048 kcal/mol ( 0.031949 au) + Thermal correction to Energy = 23.272 kcal/mol ( 0.037087 au) Thermal correction to Enthalpy = 23.865 kcal/mol ( 0.038031 au) - Total Entropy = 66.248 cal/mol-K + Total Entropy = 66.250 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - Rotational = 23.102 cal/mol-K (symmetry # = 1) - - Vibrational = 6.831 cal/mol-K + - Vibrational = 6.834 cal/mol-K - Cv (constant volume heat capacity) = 19.772 cal/mol-K + Cv (constant volume heat capacity) = 19.773 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 13.813 cal/mol-K + - Vibrational = 13.814 cal/mol-K @@ -11685,119 +22466,119 @@ 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 -0.06260 0.05365 -0.22888 0.03632 0.02732 0.01709 - 2 0.08298 -0.08968 0.01272 0.02519 0.01671 -0.21340 - 3 -0.07865 -0.00598 0.04456 -0.22049 -0.06716 0.01450 - 4 -0.23100 -0.07134 -0.08764 -0.01793 0.03245 0.01342 - 5 0.02447 0.02614 0.03202 -0.03036 -0.19354 -0.16430 - 6 -0.08909 -0.00640 0.05195 -0.22554 -0.07659 0.01659 - 7 0.10110 -0.08019 -0.19185 0.03558 -0.11188 -0.02104 - 8 0.09318 -0.10173 0.01393 0.02759 0.01968 -0.21751 - 9 -0.02037 -0.13427 0.03385 -0.16758 0.13663 -0.03662 - 10 -0.06237 0.06613 -0.23748 0.03897 0.03378 0.01911 - 11 -0.07029 0.04459 -0.03170 0.03099 0.16533 -0.17736 - 12 0.07954 0.13106 -0.09789 -0.16864 -0.07526 0.02228 - 13 0.08650 -0.07980 -0.18727 0.03322 -0.10553 -0.01953 - 14 -0.06613 0.04377 -0.02889 0.02829 0.14956 -0.17678 - 15 0.13782 0.00277 -0.10860 -0.11573 0.12853 -0.02884 - 16 -0.21640 -0.07173 -0.09222 -0.01557 0.02610 0.01190 - 17 -0.12880 0.16040 -0.01239 -0.02457 -0.04492 -0.12826 - 18 0.07514 0.11940 -0.09210 -0.16859 -0.06594 0.01969 - 19 -0.06729 -0.20518 -0.05061 -0.01867 -0.10675 -0.02472 - 20 0.02030 0.02695 0.02922 -0.02767 -0.17777 -0.16487 - 21 -0.01598 -0.12261 0.02806 -0.16763 0.12731 -0.03403 - 22 -0.06752 -0.21765 -0.04202 -0.02132 -0.11321 -0.02673 - 23 -0.13901 0.17246 -0.01360 -0.02696 -0.04789 -0.12415 - 24 0.14825 0.00319 -0.11599 -0.11068 0.13796 -0.03093 + 1 -0.01737 -0.05268 0.22813 -0.00321 0.07169 -0.03573 + 2 0.21390 0.08981 -0.01164 -0.04233 -0.07173 -0.02559 + 3 -0.01532 0.00601 -0.04600 0.09067 0.04901 0.22031 + 4 -0.01518 0.07239 0.08383 0.04660 0.22937 0.01987 + 5 0.16401 -0.02642 -0.03257 0.17533 -0.08656 0.02803 + 6 -0.01751 0.00641 -0.05358 0.10295 0.05557 0.22532 + 7 0.02136 0.08031 0.19255 0.07416 -0.12947 -0.03783 + 8 0.21805 0.10182 -0.01271 -0.04849 -0.08038 -0.02803 + 9 0.03653 0.13466 -0.03373 -0.12087 0.06174 0.16927 + 10 -0.01933 -0.06510 0.23678 -0.00933 0.07378 -0.03831 + 11 0.17736 -0.04358 0.03151 -0.13198 0.12287 -0.02851 + 12 -0.02166 -0.13108 0.09937 0.04702 -0.10002 0.16714 + 13 0.01976 0.07996 0.18778 0.07295 -0.11371 -0.03529 + 14 0.17677 -0.04283 0.02870 -0.11849 0.11367 -0.02603 + 15 0.03019 -0.00243 0.11164 -0.16452 -0.08729 0.11610 + 16 -0.01358 0.07274 0.08860 0.04781 0.21362 0.01734 + 17 0.12747 -0.15981 0.01059 0.08568 0.10804 0.02510 + 18 -0.01911 -0.11941 0.09353 0.03965 -0.09292 0.16723 + 19 0.02355 0.20538 0.04826 0.12397 0.02821 0.01778 + 20 0.16459 -0.02717 -0.02976 0.16184 -0.07736 0.02554 + 21 0.03398 0.12299 -0.02788 -0.11350 0.05464 0.16917 + 22 0.02551 0.21780 0.03960 0.13009 0.02612 0.02036 + 23 0.12331 -0.17183 0.01166 0.09184 0.11669 0.02754 + 24 0.03238 -0.00283 0.11923 -0.17680 -0.09385 0.11108 7 8 9 10 11 12 - P.Frequency 392.16 392.17 408.43 408.64 408.99 529.12 + P.Frequency 391.97 391.99 408.35 408.58 408.78 528.71 - 1 0.06259 0.13863 0.08882 0.09268 0.13447 -0.10953 - 2 0.08675 -0.12373 0.08803 0.16112 -0.03373 -0.10963 - 3 -0.14928 -0.01489 0.18730 0.00762 0.00407 -0.10972 - 4 -0.02471 -0.04906 -0.06475 0.06084 0.00043 -0.00247 - 5 -0.03350 0.04326 -0.06454 0.04321 0.04325 -0.00282 - 6 -0.05123 -0.00511 0.08803 -0.02334 -0.00938 0.00317 - 7 -0.01968 -0.04924 0.02536 -0.07915 0.03517 -0.00311 - 8 0.02944 -0.04322 0.02003 0.08159 -0.03513 0.00303 - 9 0.05519 0.00484 0.00024 -0.05678 0.06780 -0.00268 - 10 0.02182 0.04834 0.02058 0.03399 0.08142 0.00289 - 11 -0.03051 0.04423 0.02482 -0.03207 -0.08013 -0.00297 - 12 0.05319 0.00597 -0.00049 0.00678 -0.08958 -0.00333 - 13 -0.05760 -0.13929 0.10311 -0.15266 0.03438 0.10902 - 14 -0.08591 0.12497 0.10233 -0.08554 -0.13065 0.10892 - 15 -0.15488 -0.01545 -0.18350 -0.00776 -0.00038 -0.10806 - 16 -0.06809 -0.13911 -0.09429 0.15256 -0.04075 0.10906 - 17 0.09165 -0.12447 -0.08565 -0.15923 0.03697 -0.10819 - 18 0.14968 0.01615 -0.00308 0.07747 -0.17079 0.10905 - 19 0.06316 0.13990 -0.08647 -0.08787 -0.13850 -0.10831 - 20 -0.09209 0.12315 -0.09345 0.07981 0.13804 0.10918 - 21 0.15402 0.01414 -0.00146 -0.06258 0.17316 0.10909 - 22 0.02213 0.04903 -0.05893 -0.04846 -0.04465 0.00107 - 23 0.03179 -0.04366 -0.05872 -0.06599 -0.00206 0.00072 - 24 -0.05395 -0.00538 -0.08257 -0.02934 -0.01099 0.00036 + 1 0.04993 0.14361 0.02330 0.08911 0.16149 -0.10955 + 2 0.09756 -0.11539 -0.00285 0.18632 0.01026 -0.10963 + 3 -0.14745 -0.02818 0.15756 0.09494 0.03567 -0.10972 + 4 -0.02037 -0.05122 -0.08695 0.02089 0.00061 -0.00245 + 5 -0.03744 0.04017 -0.08010 -0.00438 0.03964 -0.00276 + 6 -0.05092 -0.00973 0.08860 0.02456 0.00101 0.00323 + 7 -0.01522 -0.05113 0.06021 -0.06339 0.02417 -0.00303 + 8 0.03344 -0.04057 -0.02185 0.08732 -0.01641 0.00311 + 9 0.05472 0.00957 0.02524 -0.06426 0.05627 -0.00264 + 10 0.01750 0.05032 -0.00355 0.01947 0.08892 0.00298 + 11 -0.03437 0.04165 0.04215 0.00358 -0.07979 -0.00291 + 12 0.05268 0.01095 0.00085 0.02692 -0.08624 -0.00322 + 13 -0.04517 -0.14396 0.16363 -0.08807 0.02283 0.10901 + 14 -0.09685 0.11679 0.13802 0.00713 -0.12535 0.10892 + 15 -0.15276 -0.02920 -0.15476 -0.09390 -0.03163 -0.10809 + 16 -0.05513 -0.14453 -0.15583 0.09387 -0.02777 0.10905 + 17 0.10228 -0.11587 0.00398 -0.18441 -0.00642 -0.10820 + 18 0.14779 0.02956 -0.03234 0.10419 -0.15234 0.10904 + 19 0.05043 0.14503 -0.02326 -0.08314 -0.16404 -0.10832 + 20 -0.10261 0.11440 -0.12803 -0.00947 0.13300 0.10916 + 21 0.15199 0.02774 0.02115 -0.09452 0.15668 0.10907 + 22 0.01773 0.05099 -0.02432 -0.05885 -0.06165 0.00114 + 23 0.03566 -0.04080 -0.01760 -0.08362 -0.02338 0.00082 + 24 -0.05341 -0.01021 -0.05620 -0.06178 -0.02941 0.00051 13 14 15 16 17 18 - P.Frequency 784.27 784.27 784.37 977.95 977.96 989.20 + P.Frequency 784.73 784.78 784.78 977.35 977.36 989.59 - 1 0.03096 -0.06572 -0.00006 0.02140 0.00316 0.05909 - 2 -0.07241 0.00593 -0.00004 -0.01368 0.01634 -0.04460 - 3 0.04143 0.05967 0.00001 -0.00773 -0.01950 -0.01937 - 4 -0.23932 -0.11247 -0.37579 0.39411 0.05629 -0.27729 - 5 -0.02191 -0.26435 0.37522 -0.24848 0.31187 0.12949 - 6 -0.26256 -0.37857 -0.00044 0.15013 0.37930 0.13395 - 7 0.23913 0.11360 0.37623 0.38947 0.05963 -0.36493 - 8 0.45908 -0.03791 0.00044 0.25861 -0.31889 0.31546 - 9 0.21818 -0.15122 -0.37498 -0.15283 -0.37119 -0.05605 - 10 -0.19652 0.41654 0.00004 -0.40872 -0.06041 -0.42626 - 11 0.02295 0.26463 -0.37552 -0.24122 0.31495 0.40626 - 12 -0.21897 0.15063 0.37542 -0.14090 -0.37147 0.30942 - 13 -0.03746 -0.01770 -0.05929 -0.01891 -0.00298 0.05074 - 14 -0.00353 -0.04141 0.05920 0.01150 -0.01573 -0.05471 - 15 -0.04133 -0.05972 -0.00018 -0.00765 -0.01932 -0.01572 - 16 0.03750 0.01771 0.05934 -0.01935 -0.00269 0.04008 - 17 0.07224 -0.00611 -0.00002 -0.01317 0.01624 -0.03030 - 18 0.03436 -0.02356 -0.05897 0.00672 0.01842 -0.03996 - 19 -0.03094 0.06541 -0.00010 0.02081 0.00307 0.02952 - 20 0.00339 0.04154 -0.05904 0.01218 -0.01545 -0.02120 - 21 -0.03424 0.02381 0.05902 0.00784 0.01841 0.00438 - 22 0.19630 -0.41557 0.00027 -0.40236 -0.05946 -0.18067 - 23 -0.45801 0.03799 -0.00088 0.25317 -0.31771 0.19862 - 24 0.26173 0.37776 0.00074 0.14932 0.37724 0.10468 + 1 -0.00102 -0.07172 0.01170 0.02179 0.00226 0.05903 + 2 0.00163 0.02562 -0.06799 -0.01317 0.01706 -0.04483 + 3 -0.00069 0.04601 0.05626 -0.00864 -0.01933 -0.01877 + 4 -0.37072 -0.03876 -0.26837 0.39544 0.03870 -0.27720 + 5 0.37460 -0.25149 -0.08604 -0.23441 0.32150 0.13035 + 6 0.00400 -0.29211 -0.35684 0.16656 0.37295 0.12964 + 7 0.37116 0.03940 0.26859 0.39022 0.04290 -0.36856 + 8 -0.01018 -0.16280 0.43127 0.24560 -0.33008 0.31706 + 9 -0.38042 -0.20113 0.16032 -0.16936 -0.36349 -0.06186 + 10 0.00617 0.45493 -0.07444 -0.41208 -0.04281 -0.42494 + 11 -0.37490 0.25164 0.08665 -0.22585 0.32475 0.40766 + 12 0.38089 0.20110 -0.16083 -0.15554 -0.36440 0.30788 + 13 -0.05848 -0.00609 -0.04213 -0.01891 -0.00225 0.05110 + 14 0.05909 -0.03947 -0.01351 0.01062 -0.01627 -0.05485 + 15 0.00053 -0.04601 -0.05610 -0.00857 -0.01914 -0.01504 + 16 0.05853 0.00617 0.04215 -0.01943 -0.00173 0.03999 + 17 -0.00168 -0.02570 0.06770 -0.01261 0.01695 -0.03003 + 18 -0.05983 -0.03154 0.02529 0.00734 0.01814 -0.03967 + 19 0.00087 0.07134 -0.01174 0.02112 0.00220 0.02952 + 20 -0.05893 0.03959 0.01351 0.01154 -0.01589 -0.02127 + 21 0.05988 0.03167 -0.02518 0.00878 0.01800 0.00520 + 22 -0.00586 -0.45349 0.07440 -0.40537 -0.04217 -0.17984 + 23 0.00972 0.16240 -0.42982 0.23987 -0.32908 0.19598 + 24 -0.00373 0.29125 0.35549 0.16590 0.37116 0.09968 19 20 21 22 23 24 - P.Frequency 989.43 989.82 1019.85 1020.02 1020.26 1154.11 + P.Frequency 989.78 990.13 1019.75 1020.05 1020.41 1153.39 - 1 0.01118 0.02405 0.01303 0.03144 0.01395 0.00019 - 2 0.04332 0.01841 0.02293 0.02383 0.01613 0.00022 - 3 -0.06177 0.00506 0.02158 0.02942 0.00480 0.00024 - 4 -0.22351 -0.31115 0.11311 -0.35380 0.31717 -0.28595 - 5 -0.34918 -0.28921 -0.44271 0.07451 0.19428 -0.28612 - 6 0.44005 0.00220 -0.21829 -0.35576 -0.25467 0.29015 - 7 0.14787 -0.26271 0.01804 0.04266 -0.48884 -0.28555 - 8 -0.31802 -0.09454 -0.19857 -0.43814 -0.08693 0.29021 - 9 0.42543 -0.19042 -0.46242 0.15684 0.02664 -0.28618 - 10 -0.08748 -0.13514 -0.34420 -0.32578 -0.11924 0.29027 - 11 -0.09167 -0.22059 0.16741 -0.07257 -0.45570 -0.28562 - 12 0.31028 -0.16974 0.24273 -0.38655 0.18259 -0.28580 - 13 -0.01677 0.03773 -0.00683 0.01139 0.03479 -0.00118 - 14 0.01591 0.03200 0.00281 0.00397 0.03690 -0.00115 - 15 -0.04256 0.04743 0.00976 0.00263 -0.03512 0.00113 - 16 0.02800 0.04349 -0.01214 0.03351 -0.01018 -0.00115 - 17 0.01829 0.05519 0.01640 -0.02503 0.02111 0.00112 - 18 -0.04561 0.02416 -0.00383 0.03166 -0.01937 -0.00114 - 19 -0.00029 0.05846 -0.03280 0.01289 0.01023 0.00111 - 20 0.04703 0.04015 0.03689 -0.00428 0.00066 -0.00113 - 21 -0.05946 0.02662 0.03555 0.00131 -0.01066 -0.00111 - 22 0.00908 -0.43082 0.48278 0.01580 -0.04878 0.28837 - 23 -0.10821 -0.41029 -0.07633 0.44663 -0.17239 0.28819 - 24 0.28195 -0.36089 -0.00105 0.13283 0.46553 0.28801 + 1 0.01214 0.02362 0.03118 0.01795 0.00787 0.00024 + 2 0.04325 0.01788 0.03478 0.00575 0.01078 0.00026 + 3 -0.06180 0.00633 0.03548 0.00998 -0.00147 0.00029 + 4 -0.23271 -0.30588 -0.07789 -0.31580 0.36383 -0.28629 + 5 -0.35444 -0.28367 -0.27238 0.35191 0.20262 -0.28649 + 6 0.44073 -0.00834 -0.42358 -0.16582 -0.17847 0.28984 + 7 0.14126 -0.26362 -0.02981 -0.02577 -0.48928 -0.28579 + 8 -0.31633 -0.09187 -0.43341 -0.22498 -0.00322 0.28990 + 9 0.42199 -0.19788 -0.26261 0.41106 0.02727 -0.28655 + 10 -0.09357 -0.13328 -0.48288 -0.05372 -0.04489 0.28995 + 11 -0.09174 -0.22077 0.02122 -0.20231 -0.44629 -0.28587 + 12 0.30952 -0.17672 -0.01706 -0.43315 0.23138 -0.28611 + 13 -0.01585 0.03785 0.00643 0.01651 0.03289 -0.00114 + 14 0.01588 0.03202 0.00988 0.00481 0.03568 -0.00112 + 15 -0.04163 0.04828 0.00394 -0.00749 -0.03577 0.00118 + 16 0.02931 0.04289 0.00913 0.03277 -0.01499 -0.00110 + 17 0.01888 0.05496 0.00057 -0.02789 0.02408 0.00117 + 18 -0.04543 0.02524 0.01327 0.02524 -0.02425 -0.00110 + 19 0.00101 0.05828 -0.01673 0.03145 0.00977 0.00116 + 20 0.04769 0.03950 0.02637 -0.02636 -0.00072 -0.00110 + 21 -0.05898 0.02776 0.02706 -0.02218 -0.01279 -0.00107 + 22 -0.00019 -0.42945 0.38166 -0.29170 -0.07710 0.28809 + 23 -0.11246 -0.40855 0.18615 0.37951 -0.23916 0.28789 + 24 0.27462 -0.36619 0.14803 0.14925 0.43690 0.28765 @@ -11805,30 +22586,30 @@ task dft frequencies numerical Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 0.001 0.000 -0.000 - 2 -0.000 || 0.001 -0.000 0.000 - 3 -0.000 || -0.001 0.000 -0.000 - 4 -0.000 || 0.000 0.000 -0.002 - 5 0.000 || 0.000 0.000 -0.000 - 6 0.000 || -0.000 -0.002 -0.000 - 7 392.159 || 0.002 0.015 -0.018 - 8 392.173 || 0.005 -0.003 -0.002 - 9 408.431 || 0.490 0.494 -0.031 - 10 408.642 || 0.206 -0.167 0.646 - 11 408.991 || -0.453 0.464 0.264 - 12 529.122 || 0.005 0.006 0.008 - 13 784.274 || 0.001 -0.007 0.005 - 14 784.274 || -0.007 -0.001 0.004 - 15 784.369 || -0.002 0.002 -0.002 - 16 977.952 || 0.090 -0.073 -0.019 - 17 977.957 || 0.013 0.032 -0.045 - 18 989.204 || 4.056 -3.410 -1.598 - 19 989.432 || 0.499 2.815 -4.735 - 20 989.816 || -3.708 -3.301 -2.340 - 21 1019.851 || -0.715 1.480 1.182 - 22 1020.024 || 1.673 -0.018 1.223 - 23 1020.261 || 0.915 1.400 -1.121 - 24 1154.109 || -0.022 -0.021 -0.020 + 1 0.000 || -0.000 -0.002 -0.000 + 2 0.000 || -0.001 0.000 -0.000 + 3 0.000 || -0.002 0.000 -0.000 + 4 0.000 || 0.001 0.000 -0.000 + 5 0.000 || -0.001 -0.000 0.000 + 6 0.000 || 0.000 0.000 -0.002 + 7 391.974 || 0.002 0.015 -0.017 + 8 391.987 || 0.005 -0.002 -0.003 + 9 408.350 || 0.345 0.488 -0.367 + 10 408.582 || 0.516 -0.016 0.471 + 11 408.785 || -0.326 0.503 0.367 + 12 528.711 || 0.004 0.006 0.007 + 13 784.727 || -0.002 0.002 -0.002 + 14 784.778 || -0.007 0.001 0.003 + 15 784.780 || -0.000 -0.007 0.006 + 16 977.350 || 0.104 -0.083 -0.025 + 17 977.361 || 0.011 0.042 -0.053 + 18 989.595 || 4.063 -3.416 -1.545 + 19 989.776 || 0.601 2.843 -4.703 + 20 990.134 || -3.684 -3.270 -2.438 + 21 1019.752 || 0.568 1.345 1.497 + 22 1020.050 || 1.844 -0.812 0.108 + 23 1020.410 || 0.666 1.305 -1.385 + 24 1153.387 || -0.019 -0.017 -0.015 ---------------------------------------------------------------------------- @@ -11839,37 +22620,37 @@ task dft frequencies numerical Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.000000 0.000 0.000 0.000 - 2 -0.000 || 0.000000 0.000 0.000 0.000 - 3 -0.000 || 0.000000 0.000 0.000 0.000 - 4 -0.000 || 0.000000 0.000 0.000 0.000 + 1 0.000 || 0.000000 0.000 0.000 0.000 + 2 0.000 || 0.000000 0.000 0.000 0.000 + 3 0.000 || 0.000000 0.000 0.000 0.000 + 4 0.000 || 0.000000 0.000 0.000 0.000 5 0.000 || 0.000000 0.000 0.000 0.000 6 0.000 || 0.000000 0.000 0.000 0.000 - 7 392.159 || 0.000024 0.001 0.023 0.001 - 8 392.173 || 0.000001 0.000 0.001 0.000 - 9 408.431 || 0.021019 0.485 20.490 1.105 - 10 408.642 || 0.021122 0.487 20.591 1.111 - 11 408.991 || 0.021280 0.491 20.744 1.119 - 12 529.122 || 0.000006 0.000 0.005 0.000 - 13 784.274 || 0.000003 0.000 0.003 0.000 - 14 784.274 || 0.000003 0.000 0.003 0.000 - 15 784.369 || 0.000001 0.000 0.001 0.000 - 16 977.952 || 0.000600 0.014 0.585 0.032 - 17 977.957 || 0.000139 0.003 0.135 0.007 - 18 989.204 || 1.327657 30.630 1294.266 69.828 - 19 989.432 || 1.326242 30.597 1292.886 69.753 - 20 989.816 || 1.305518 30.119 1272.683 68.663 - 21 1019.851 || 0.177646 4.098 173.178 9.343 - 22 1020.024 || 0.186204 4.296 181.521 9.793 - 23 1020.261 || 0.175681 4.053 171.262 9.240 - 24 1154.109 || 0.000057 0.001 0.056 0.003 + 7 391.974 || 0.000022 0.001 0.022 0.001 + 8 391.987 || 0.000002 0.000 0.002 0.000 + 9 408.350 || 0.021308 0.492 20.772 1.120 + 10 408.582 || 0.021198 0.489 20.665 1.114 + 11 408.785 || 0.021419 0.494 20.880 1.126 + 12 528.711 || 0.000004 0.000 0.004 0.000 + 13 784.727 || 0.000001 0.000 0.001 0.000 + 14 784.778 || 0.000002 0.000 0.002 0.000 + 15 784.780 || 0.000004 0.000 0.003 0.000 + 16 977.350 || 0.000799 0.018 0.779 0.042 + 17 977.361 || 0.000200 0.005 0.195 0.011 + 18 989.595 || 1.324820 30.565 1291.501 69.634 + 19 989.776 || 1.324529 30.558 1291.217 69.619 + 20 990.134 || 1.309495 30.211 1276.560 68.829 + 21 1019.752 || 0.189556 4.373 184.788 9.963 + 22 1020.050 || 0.176553 4.073 172.113 9.280 + 23 1020.410 || 0.176133 4.064 171.704 9.258 + 24 1153.387 || 0.000038 0.001 0.037 0.002 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 802.9s wall: 803.8s + Task times cpu: 74.1s wall: 77.2s NWChem Input Module @@ -11886,11 +22667,11 @@ task dft frequencies numerical ------------------------------ create destroy get put acc scatter gather read&inc -calls: 5045 5045 1.17e+06 5.39e+04 1.94e+05 0 0 3.64e+04 -number of processes/call 1.10e+00 1.63e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 4.80e+09 2.31e+08 9.32e+08 0.00e+00 0.00e+00 2.91e+05 -bytes remote: 3.20e+09 6.95e+07 6.23e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2387456 bytes +calls: 5562 5562 1.23e+05 3.37e+04 1.88e+04 0 0 1.18e+04 +number of processes/call 1.70e+00 3.84e+00 2.48e+00 0.00e+00 0.00e+00 +bytes total: 8.76e+08 1.20e+08 3.72e+08 0.00e+00 0.00e+00 9.41e+04 +bytes remote: 7.09e+08 8.67e+07 2.92e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 790920 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -11900,11 +22681,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 54 + maximum number of blocks 25 55 current total bytes 0 0 - maximum total bytes 1797624 33547048 - maximum total K-bytes 1798 33548 - maximum total M-bytes 2 34 + maximum total bytes 50851088 33547048 + maximum total K-bytes 50852 33548 + maximum total M-bytes 51 34 CITATION @@ -11925,11 +22706,12 @@ 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, - 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, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 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, M. 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, @@ -11940,4 +22722,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 966.2s wall: 968.5s + Total times cpu: 96.6s wall: 102.3s