From 7323b9fb92baeb4ff2e7106d214b7e3cd644fdff Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 19 Jun 2023 22:56:24 -0700 Subject: [PATCH] bare ecps QA test --- QA/doqmtests.mpi | 2 + QA/tests/bare_ecps/bare_ecps.nw | 144 +++ QA/tests/bare_ecps/bare_ecps.out | 1536 ++++++++++++++++++++++++++++++ 3 files changed, 1682 insertions(+) create mode 100644 QA/tests/bare_ecps/bare_ecps.nw create mode 100644 QA/tests/bare_ecps/bare_ecps.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 922b55a3a4..b769942f4d 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -588,6 +588,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dftd3_c6cn let "myexit+=$?" +./runtests.mpi.unix procs $np bare_ecps +let "myexit+=$?" fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then diff --git a/QA/tests/bare_ecps/bare_ecps.nw b/QA/tests/bare_ecps/bare_ecps.nw new file mode 100644 index 0000000000..113da9690e --- /dev/null +++ b/QA/tests/bare_ecps/bare_ecps.nw @@ -0,0 +1,144 @@ +echo +title "bare ecps" +start +geometry units bohr +O1 0.00000000000000 3.97947900462654 -3.93802223588453 +Mg1 0.00000000000000 0.00000000000000 -4.03090456528860 + bq_Mg2_e -3.97947900462655 3.97947900462654 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 0.00000000000000 7.95895800925309 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 3.97947900462654 3.97947900462654 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 0.00000000000000 3.97947900462654 -7.95046828560558 charge 1.0e-20 +end +bq units au + force + -3.97947900462655 3.97947900462654 -4.03090456528860 2.00000000 + 0.00000000000000 7.95895800925309 -4.03090456528860 2.00000000 + 3.97947900462654 3.97947900462654 -4.03090456528860 2.00000000 + 0.00000000000000 3.97947900462654 -7.95046828560558 2.00000000 + -3.97947900462655 0.00000000000000 -3.93802223588453 0.79254700 + 3.97947900462654 0.00000000000000 -3.93802223588453 0.79254700 + 0.00000000000000 0.00000000000000 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-7.95788506780698 -2.79254700 + -3.97947900462655 -3.97947900462655 -7.95788506780698 -2.79254700 + -7.95895800925309 11.93843701387960 -4.00859205801551 -2.79254700 + 7.95895800925309 11.93843701387960 -4.00859205801551 -2.79254700 + 7.95895800925309 -3.97947900462655 -4.00859205801551 -2.79254700 + -7.95895800925309 -3.97947900462655 -4.00859205801551 -2.79254700 +end + +basis +O1 S + 2266.17678 -0.534318099E-02 + 340.870102 -0.398900392E-01 + 77.3631352 -0.178539120 + 21.4796449 -0.464276850 + 6.65894331 -0.443097452 +O1 S + 0.809759757 1.00000000 +O1 S + 0.2357775 1.00000000 +O1 P + 17.7215043 0.433945732E-01 + 3.86355054 0.230941208 + 1.04809209 0.513753111 +O1 P + 0.2501223 1.00000000 +O1 D + 0.3994913343 1.00000000 +Mg1 S + 2.42571930 0.02676400 + 0.82262500 -0.22388000 +Mg1 S + 0.10774900 0.62046400 +Mg1 P + 0.76904700 -0.03664800 + 0.18867500 0.24314500 +Mg1 P + 0.07510100 0.55478400 +#end +end +ecp + Mg1 nelec 10 + Mg1 ul + 2 1.00000000 0.00000000 + Mg1 s + 2 1.73200000 14.67600000 + Mg1 p + 2 1.11500000 5.17570000 + Mg1 d + 2 1.20300000 -1.81600000 + bq_Mg2_e nelec 0 + bq_Mg2_e ul + 2 1.00000000 0.00000000 + bq_Mg2_e s + 2 1.73200000 14.67600000 + bq_Mg2_e p + 2 1.11500000 5.17570000 + bq_Mg2_e d + 2 1.20300000 -1.81600000 +end + +dft + xc becke88 lyp + maxiter 100 +end +task dft energy gradient diff --git a/QA/tests/bare_ecps/bare_ecps.out b/QA/tests/bare_ecps/bare_ecps.out new file mode 100644 index 0000000000..75cdaa0329 --- /dev/null +++ b/QA/tests/bare_ecps/bare_ecps.out @@ -0,0 +1,1536 @@ + argument 1 = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw + NWChem w/ OpenMP: maximum threads = 4 + + + +============================== echo of input deck ============================== +echo +title "bare ecps" +start +geometry units bohr +O1 0.00000000000000 3.97947900462654 -3.93802223588453 +Mg1 0.00000000000000 0.00000000000000 -4.03090456528860 + bq_Mg2_e -3.97947900462655 3.97947900462654 -4.03090456528860 charge 1.0e-20 + bq_Mg2_e 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-7.95895800925309 -3.97947900462655 -4.00859205801551 -2.79254700 +end + +basis +O1 S + 2266.17678 -0.534318099E-02 + 340.870102 -0.398900392E-01 + 77.3631352 -0.178539120 + 21.4796449 -0.464276850 + 6.65894331 -0.443097452 +O1 S + 0.809759757 1.00000000 +O1 S + 0.2357775 1.00000000 +O1 P + 17.7215043 0.433945732E-01 + 3.86355054 0.230941208 + 1.04809209 0.513753111 +O1 P + 0.2501223 1.00000000 +O1 D + 0.3994913343 1.00000000 +Mg1 S + 2.42571930 0.02676400 + 0.82262500 -0.22388000 +Mg1 S + 0.10774900 0.62046400 +Mg1 P + 0.76904700 -0.03664800 + 0.18867500 0.24314500 +Mg1 P + 0.07510100 0.55478400 +#end +end +ecp + Mg1 nelec 10 + Mg1 ul + 2 1.00000000 0.00000000 + Mg1 s + 2 1.73200000 14.67600000 + Mg1 p + 2 1.11500000 5.17570000 + Mg1 d + 2 1.20300000 -1.81600000 + bq_Mg2_e nelec 0 + bq_Mg2_e ul + 2 1.00000000 0.00000000 + bq_Mg2_e s + 2 1.73200000 14.67600000 + bq_Mg2_e p + 2 1.11500000 5.17570000 + bq_Mg2_e d + 2 1.20300000 -1.81600000 +end + +dft + xc becke88 lyp + maxiter 100 +end +task dft energy gradient +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = durian + program = /data/edo/nwchem/nwchem-my-master/bin/LINUX64/nwchem + date = Mon Jun 19 22:54:31 2023 + + compiled = Mon_Jun_19_22:54:22_2023 + source = /data/edo/nwchem/nwchem-my-master + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-417-g25082d4df8 + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw + prefix = bare_ecps. + data base = ./bare_ecps.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + bare ecps + --------- + CS symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O1 8.0000 0.13333886 2.38461268 0.00000000 + 2 Mg1 12.0000 -0.08889257 -1.58974179 0.00000000 + 3 bq_Mg2_e 0.0000 0.04050564 2.38763288 -3.97947900 + 4 bq_Mg2_e 0.0000 0.16990385 6.36500755 0.00000000 + 5 bq_Mg2_e 0.0000 0.04050564 2.38763288 3.97947900 + 6 bq_Mg2_e 0.0000 -3.87698543 2.51508286 0.00000000 + + Atomic Mass + ----------- + + O1 15.994910 + Mg1 23.985040 + + + Effective nuclear repulsion energy (a.u.) 24.1171926206 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 6 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 2.10642 + 2 Stretch 1 3 2.10642 + 3 Stretch 1 4 2.10642 + 4 Stretch 1 5 2.10642 + 5 Stretch 1 6 2.12330 + 6 Stretch 2 3 2.97812 + 7 Stretch 2 5 2.97812 + 8 Stretch 2 6 2.95579 + 9 Stretch 3 4 2.97812 + 10 Stretch 3 5 4.21170 + 11 Stretch 3 6 2.95579 + 12 Stretch 4 5 2.97812 + 13 Stretch 4 6 2.95579 + 14 Stretch 5 6 2.95579 + 15 Bend 1 2 3 45.01560 + 16 Bend 1 2 5 45.01560 + 17 Bend 1 2 6 45.90247 + 18 Bend 1 3 2 45.01560 + 19 Bend 1 3 4 45.01560 + 20 Bend 1 3 6 45.90247 + 21 Bend 1 4 3 45.01560 + 22 Bend 1 4 5 45.01560 + 23 Bend 1 4 6 45.90247 + 24 Bend 1 5 2 45.01560 + 25 Bend 1 5 4 45.01560 + 26 Bend 1 5 6 45.90247 + 27 Bend 1 6 2 45.43459 + 28 Bend 1 6 3 45.43459 + 29 Bend 1 6 4 45.43459 + 30 Bend 1 6 5 45.43459 + 31 Bend 2 1 3 89.96880 + 32 Bend 2 1 5 89.96880 + 33 Bend 2 1 6 88.66294 + 34 Bend 2 3 4 90.00000 + 35 Bend 2 3 5 45.00000 + 36 Bend 2 3 6 59.74973 + 37 Bend 2 5 3 45.00000 + 38 Bend 2 5 4 90.00000 + 39 Bend 2 5 6 59.74973 + 40 Bend 2 6 3 60.50054 + 41 Bend 2 6 4 90.86918 + 42 Bend 2 6 5 60.50054 + 43 Bend 3 1 4 89.96880 + 44 Bend 3 1 6 88.66294 + 45 Bend 3 2 5 90.00000 + 46 Bend 3 2 6 59.74973 + 47 Bend 3 4 5 90.00000 + 48 Bend 3 4 6 59.74973 + 49 Bend 3 5 4 45.00000 + 50 Bend 3 5 6 44.56541 + 51 Bend 3 6 4 60.50054 + 52 Bend 3 6 5 90.86918 + 53 Bend 4 1 5 89.96880 + 54 Bend 4 1 6 88.66294 + 55 Bend 4 3 5 45.00000 + 56 Bend 4 3 6 59.74973 + 57 Bend 4 5 6 59.74973 + 58 Bend 4 6 5 60.50054 + 59 Bend 5 1 6 88.66294 + 60 Bend 5 2 6 59.74973 + 61 Bend 5 3 6 44.56541 + 62 Bend 5 4 6 59.74973 + 63 Torsion 1 2 3 4 -1.89054 + 64 Torsion 1 2 3 5 -1.89054 + 65 Torsion 1 2 3 6 -56.21538 + 66 Torsion 1 2 5 3 1.89054 + 67 Torsion 1 2 5 4 1.89054 + 68 Torsion 1 2 5 6 56.21538 + 69 Torsion 1 2 6 3 54.94177 + 70 Torsion 1 2 6 4 0.00000 + 71 Torsion 1 2 6 5 -54.94177 + 72 Torsion 1 3 2 5 1.89054 + 73 Torsion 1 3 2 6 56.21538 + 74 Torsion 1 3 4 5 -1.89054 + 75 Torsion 1 3 4 6 -56.21538 + 76 Torsion 1 3 6 2 -54.94177 + 77 Torsion 1 3 6 4 54.94177 + 78 Torsion 1 3 6 5 0.00000 + 79 Torsion 1 4 3 2 1.89054 + 80 Torsion 1 4 3 5 1.89054 + 81 Torsion 1 4 3 6 56.21538 + 82 Torsion 1 4 5 2 -1.89054 + 83 Torsion 1 4 5 3 -1.89054 + 84 Torsion 1 4 5 6 -56.21538 + 85 Torsion 1 4 6 2 0.00000 + 86 Torsion 1 4 6 3 -54.94177 + 87 Torsion 1 4 6 5 54.94177 + 88 Torsion 1 5 2 3 -1.89054 + 89 Torsion 1 5 2 6 -56.21538 + 90 Torsion 1 5 4 3 1.89054 + 91 Torsion 1 5 4 6 56.21538 + 92 Torsion 1 5 6 2 54.94177 + 93 Torsion 1 5 6 3 0.00000 + 94 Torsion 1 5 6 4 -54.94177 + 95 Torsion 1 6 2 3 -54.94177 + 96 Torsion 1 6 2 5 54.94177 + 97 Torsion 1 6 3 2 54.94177 + 98 Torsion 1 6 3 4 -54.94177 + 99 Torsion 1 6 3 5 0.00000 + 100 Torsion 1 6 4 3 54.94177 + 101 Torsion 1 6 4 5 -54.94177 + 102 Torsion 1 6 5 2 -54.94177 + 103 Torsion 1 6 5 3 0.00000 + 104 Torsion 1 6 5 4 54.94177 + 105 Torsion 2 1 3 4 177.32661 + 106 Torsion 2 1 5 4 -177.32661 + 107 Torsion 2 1 5 6 -88.66330 + 108 Torsion 2 1 3 6 88.66330 + 109 Torsion 2 1 6 3 -90.00000 + 110 Torsion 2 1 6 4 180.00000 + 111 Torsion 2 1 6 5 90.00000 + 112 Torsion 2 3 1 4 -177.32661 + 113 Torsion 2 3 5 4 -180.00000 + 114 Torsion 2 3 5 6 -90.00000 + 115 Torsion 3 2 1 5 177.32661 + 116 Torsion 2 3 1 6 -88.66330 + 117 Torsion 2 3 4 5 0.00000 + 118 Torsion 2 3 4 6 -54.32484 + 119 Torsion 2 3 6 4 109.88355 + 120 Torsion 2 3 6 5 54.94177 + 121 Torsion 2 5 3 4 180.00000 + 122 Torsion 2 5 3 6 90.00000 + 123 Torsion 3 1 2 5 -177.32661 + 124 Torsion 2 5 1 4 177.32661 + 125 Torsion 2 5 1 6 88.66330 + 126 Torsion 2 5 4 3 0.00000 + 127 Torsion 2 5 4 6 54.32484 + 128 Torsion 2 5 6 3 -54.94177 + 129 Torsion 2 5 6 4 -109.88355 + 130 Torsion 2 6 1 3 90.00000 + 131 Torsion 2 6 1 4 180.00000 + 132 Torsion 2 6 1 5 -90.00000 + 133 Torsion 2 6 3 4 -109.88355 + 134 Torsion 2 6 3 5 -54.94177 + 135 Torsion 2 6 4 3 54.94177 + 136 Torsion 2 6 4 5 -54.94177 + 137 Torsion 2 6 5 3 54.94177 + 138 Torsion 2 6 5 4 109.88355 + 139 Torsion 3 1 2 6 -88.66330 + 140 Torsion 3 1 4 5 177.32661 + 141 Torsion 3 1 4 6 88.66330 + 142 Torsion 3 1 6 4 -90.00000 + 143 Torsion 3 1 6 5 -180.00000 + 144 Torsion 3 2 4 5 -180.00000 + 145 Torsion 3 2 4 6 90.00000 + 146 Torsion 3 2 1 6 88.66330 + 147 Torsion 3 2 5 4 0.00000 + 148 Torsion 3 2 5 6 54.32484 + 149 Torsion 3 2 6 4 -54.94177 + 150 Torsion 3 2 6 5 -109.88355 + 151 Torsion 3 4 2 5 180.00000 + 152 Torsion 3 4 2 6 -90.00000 + 153 Torsion 3 4 1 5 -177.32661 + 154 Torsion 3 4 1 6 -88.66330 + 155 Torsion 3 4 5 6 -54.32484 + 156 Torsion 3 4 6 5 109.88355 + 157 Torsion 3 5 2 6 -54.32484 + 158 Torsion 3 5 4 6 54.32484 + 159 Torsion 3 5 6 4 -54.94177 + 160 Torsion 3 6 1 4 90.00000 + 161 Torsion 3 6 1 5 180.00000 + 162 Torsion 3 6 2 5 109.88355 + 163 Torsion 3 6 4 5 -109.88355 + 164 Torsion 3 6 5 4 54.94177 + 165 Torsion 4 1 5 6 88.66330 + 166 Torsion 4 1 3 6 -88.66330 + 167 Torsion 4 1 6 5 -90.00000 + 168 Torsion 4 3 5 6 90.00000 + 169 Torsion 4 3 1 6 88.66330 + 170 Torsion 4 3 2 5 0.00000 + 171 Torsion 4 3 2 6 54.32484 + 172 Torsion 4 3 6 5 -54.94177 + 173 Torsion 4 5 3 6 -90.00000 + 174 Torsion 4 5 1 6 -88.66330 + 175 Torsion 4 5 2 6 -54.32484 + 176 Torsion 4 6 1 5 90.00000 + 177 Torsion 4 6 2 5 54.94177 + 178 Torsion 4 6 3 5 54.94177 + 179 Torsion 5 1 2 6 88.66330 + 180 Torsion 5 1 4 6 -88.66330 + 181 Torsion 5 2 4 6 -90.00000 + 182 Torsion 5 2 1 6 -88.66330 + 183 Torsion 5 2 3 6 -54.32484 + 184 Torsion 5 3 2 6 54.32484 + 185 Torsion 5 3 4 6 -54.32484 + 186 Torsion 5 4 2 6 90.00000 + 187 Torsion 5 4 1 6 88.66330 + 188 Torsion 5 4 3 6 54.32484 + + + XYZ format geometry + ------------------- + 6 + geometry + O1 0.07055989 1.26188278 0.00000000 + Mg1 -0.04703993 -0.84125519 0.00000000 + bq_Mg2_e 0.02143466 1.26348100 -2.10584975 + bq_Mg2_e 0.08990925 3.36821718 0.00000000 + bq_Mg2_e 0.02143466 1.26348100 2.10584975 + bq_Mg2_e -2.05161248 1.33092463 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 Mg1 | 1 O1 | 3.98056 | 3.98056 + 3 bq_Mg2_e | 1 O1 | 3.98056 | 3.98056 + 3 bq_Mg2_e | 2 Mg1 | 5.62783 | 5.62783 + 4 bq_Mg2_e | 1 O1 | 3.98056 | 3.98056 + 4 bq_Mg2_e | 3 bq_Mg2_e | 5.62783 | 5.62783 + 5 bq_Mg2_e | 1 O1 | 3.98056 | 3.98056 + 5 bq_Mg2_e | 2 Mg1 | 5.62783 | 5.62783 + 5 bq_Mg2_e | 3 bq_Mg2_e | 7.95896 | 7.95896 + 5 bq_Mg2_e | 4 bq_Mg2_e | 5.62783 | 5.62783 + 6 bq_Mg2_e | 1 O1 | 4.01245 | 4.01245 + 6 bq_Mg2_e | 2 Mg1 | 5.58563 | 5.58563 + 6 bq_Mg2_e | 3 bq_Mg2_e | 5.58563 | 5.58563 + 6 bq_Mg2_e | 4 bq_Mg2_e | 5.58563 | 5.58563 + 6 bq_Mg2_e | 5 bq_Mg2_e | 5.58563 | 5.58563 + ------------------------------------------------------------------------------ + number of included internuclear distances: 14 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 Mg1 | 1 O1 | 3 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 4 bq_Mg2_e | 177.33 + 2 Mg1 | 1 O1 | 5 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 6 bq_Mg2_e | 88.66 + 3 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 89.97 + 3 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 177.33 + 3 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 4 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 89.97 + 4 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 5 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 2 Mg1 | 1 O1 | 3 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 5 bq_Mg2_e | 89.97 + 2 Mg1 | 1 O1 | 6 bq_Mg2_e | 88.66 + 3 bq_Mg2_e | 2 Mg1 | 5 bq_Mg2_e | 90.00 + 2 Mg1 | 6 bq_Mg2_e | 3 bq_Mg2_e | 60.50 + 2 Mg1 | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 1 O1 | 2 Mg1 | 89.97 + 3 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 89.97 + 3 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 177.33 + 3 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 2 Mg1 | 3 bq_Mg2_e | 4 bq_Mg2_e | 90.00 + 3 bq_Mg2_e | 2 Mg1 | 5 bq_Mg2_e | 90.00 + 3 bq_Mg2_e | 6 bq_Mg2_e | 2 Mg1 | 60.50 + 3 bq_Mg2_e | 4 bq_Mg2_e | 5 bq_Mg2_e | 90.00 + 3 bq_Mg2_e | 6 bq_Mg2_e | 4 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 90.87 + 4 bq_Mg2_e | 1 O1 | 3 bq_Mg2_e | 89.97 + 4 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 89.97 + 4 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 3 bq_Mg2_e | 4 bq_Mg2_e | 5 bq_Mg2_e | 90.00 + 4 bq_Mg2_e | 6 bq_Mg2_e | 3 bq_Mg2_e | 60.50 + 4 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + 5 bq_Mg2_e | 1 O1 | 2 Mg1 | 89.97 + 5 bq_Mg2_e | 1 O1 | 3 bq_Mg2_e | 177.33 + 5 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 89.97 + 5 bq_Mg2_e | 1 O1 | 6 bq_Mg2_e | 88.66 + 5 bq_Mg2_e | 2 Mg1 | 3 bq_Mg2_e | 90.00 + 2 Mg1 | 5 bq_Mg2_e | 4 bq_Mg2_e | 90.00 + 5 bq_Mg2_e | 6 bq_Mg2_e | 2 Mg1 | 60.50 + 5 bq_Mg2_e | 4 bq_Mg2_e | 3 bq_Mg2_e | 90.00 + 5 bq_Mg2_e | 6 bq_Mg2_e | 3 bq_Mg2_e | 90.87 + 5 bq_Mg2_e | 6 bq_Mg2_e | 4 bq_Mg2_e | 60.50 + 6 bq_Mg2_e | 1 O1 | 2 Mg1 | 88.66 + 6 bq_Mg2_e | 1 O1 | 3 bq_Mg2_e | 88.66 + 6 bq_Mg2_e | 1 O1 | 4 bq_Mg2_e | 88.66 + 6 bq_Mg2_e | 1 O1 | 5 bq_Mg2_e | 88.66 + 2 Mg1 | 6 bq_Mg2_e | 3 bq_Mg2_e | 60.50 + 2 Mg1 | 6 bq_Mg2_e | 4 bq_Mg2_e | 90.87 + 2 Mg1 | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 6 bq_Mg2_e | 4 bq_Mg2_e | 60.50 + 3 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 90.87 + 4 bq_Mg2_e | 6 bq_Mg2_e | 5 bq_Mg2_e | 60.50 + ------------------------------------------------------------------------------ + number of included internuclear angles: 52 + ============================================================================== + + + + Bq Structure Information (Angstroms) + ------------------------------------ + Name: default + Number of centers: 72 + 1 Bq -2.10584975 2.10584975 -2.13306299 charge 2.00000000 + 2 Bq 0.00000000 4.21169950 -2.13306299 charge 2.00000000 + 3 Bq 2.10584975 2.10584975 -2.13306299 charge 2.00000000 + 4 Bq 0.00000000 2.10584975 -4.20720694 charge 2.00000000 + 5 Bq -2.10584975 0.00000000 -2.08391177 charge 0.79254700 + 6 Bq 2.10584975 0.00000000 -2.08391177 charge 0.79254700 + 7 Bq 0.00000000 0.00000000 -4.21463901 charge 0.79254700 + 8 Bq 0.00000000 -2.10584975 -2.08391177 charge 0.79254700 + 9 Bq -2.10584975 4.21169950 -2.08391177 charge 0.79254700 + 10 Bq 2.10584975 4.21169950 -2.08391177 charge 0.79254700 + 11 Bq -2.10584975 2.10584975 -4.21463901 charge 0.79254700 + 12 Bq 0.00000000 4.21169950 -4.21463901 charge 0.79254700 + 13 Bq 2.10584975 2.10584975 -4.21463901 charge 0.79254700 + 14 Bq -2.10584975 0.00000000 -4.20720694 charge 2.00000000 + 15 Bq -2.10584975 4.21169950 -4.20720694 charge 2.00000000 + 16 Bq 2.10584975 4.21169950 -4.20720694 charge 2.00000000 + 17 Bq 2.10584975 0.00000000 -4.20720694 charge 2.00000000 + 18 Bq -4.21169950 2.10584975 -2.08391177 charge 0.79254700 + 19 Bq 0.00000000 6.31754926 -2.08391177 charge 0.79254700 + 20 Bq 4.21169950 2.10584975 -2.08391177 charge 0.79254700 + 21 Bq -4.21169950 0.00000000 -2.13306299 charge 2.00000000 + 22 Bq -4.21169950 4.21169950 -2.13306299 charge 2.00000000 + 23 Bq -2.10584975 6.31754926 -2.13306299 charge 2.00000000 + 24 Bq 2.10584975 6.31754926 -2.13306299 charge 2.00000000 + 25 Bq 4.21169950 4.21169950 -2.13306299 charge 2.00000000 + 26 Bq 4.21169950 0.00000000 -2.13306299 charge 2.00000000 + 27 Bq 2.10584975 -2.10584975 -2.13306299 charge 2.00000000 + 28 Bq -2.10584975 -2.10584975 -2.13306299 charge 2.00000000 + 29 Bq -4.21169950 2.10584975 -4.20720694 charge 2.00000000 + 30 Bq 0.00000000 6.31754926 -4.20720694 charge 2.00000000 + 31 Bq 4.21169950 2.10584975 -4.20720694 charge 2.00000000 + 32 Bq 0.00000000 -2.10584975 -4.20720694 charge 2.00000000 + 33 Bq -4.21169950 0.00000000 -4.21463901 charge 0.79254700 + 34 Bq -4.21169950 4.21169950 -4.21463901 charge 0.79254700 + 35 Bq -2.10584975 6.31754926 -4.21463901 charge 0.79254700 + 36 Bq 2.10584975 6.31754926 -4.21463901 charge 0.79254700 + 37 Bq 4.21169950 4.21169950 -4.21463901 charge 0.79254700 + 38 Bq 4.21169950 0.00000000 -4.21463901 charge 0.79254700 + 39 Bq 2.10584975 -2.10584975 -4.21463901 charge 0.79254700 + 40 Bq -2.10584975 -2.10584975 -4.21463901 charge 0.79254700 + 41 Bq -4.21169950 6.31754926 -2.08391177 charge 0.79254700 + 42 Bq 4.21169950 6.31754926 -2.08391177 charge 0.79254700 + 43 Bq 4.21169950 -2.10584975 -2.08391177 charge 0.79254700 + 44 Bq -4.21169950 -2.10584975 -2.08391177 charge 0.79254700 + 45 Bq -4.21169950 6.31754926 -4.20720694 charge 2.00000000 + 46 Bq 4.21169950 6.31754926 -4.20720694 charge 2.00000000 + 47 Bq 4.21169950 -2.10584975 -4.20720694 charge 2.00000000 + 48 Bq -4.21169950 -2.10584975 -4.20720694 charge 2.00000000 + 49 Bq -2.10584975 0.00000000 -2.12125572 charge -2.79254700 + 50 Bq 2.10584975 0.00000000 -2.12125572 charge -2.79254700 + 51 Bq 0.00000000 0.00000000 -4.21113173 charge -2.79254700 + 52 Bq 0.00000000 -2.10584975 -2.12125572 charge -2.79254700 + 53 Bq -2.10584975 4.21169950 -2.12125572 charge -2.79254700 + 54 Bq 2.10584975 4.21169950 -2.12125572 charge -2.79254700 + 55 Bq -2.10584975 2.10584975 -4.21113173 charge -2.79254700 + 56 Bq 0.00000000 4.21169950 -4.21113173 charge -2.79254700 + 57 Bq 2.10584975 2.10584975 -4.21113173 charge -2.79254700 + 58 Bq -4.21169950 2.10584975 -2.12125572 charge -2.79254700 + 59 Bq 0.00000000 6.31754926 -2.12125572 charge -2.79254700 + 60 Bq 4.21169950 2.10584975 -2.12125572 charge -2.79254700 + 61 Bq -4.21169950 0.00000000 -4.21113173 charge -2.79254700 + 62 Bq -4.21169950 4.21169950 -4.21113173 charge -2.79254700 + 63 Bq -2.10584975 6.31754926 -4.21113173 charge -2.79254700 + 64 Bq 2.10584975 6.31754926 -4.21113173 charge -2.79254700 + 65 Bq 4.21169950 4.21169950 -4.21113173 charge -2.79254700 + 66 Bq 4.21169950 0.00000000 -4.21113173 charge -2.79254700 + 67 Bq 2.10584975 -2.10584975 -4.21113173 charge -2.79254700 + 68 Bq -2.10584975 -2.10584975 -4.21113173 charge -2.79254700 + 69 Bq -4.21169950 6.31754926 -2.12125572 charge -2.79254700 + 70 Bq 4.21169950 6.31754926 -2.12125572 charge -2.79254700 + 71 Bq 4.21169950 -2.10584975 -2.12125572 charge -2.79254700 + 72 Bq -4.21169950 -2.10584975 -2.12125572 charge -2.79254700 + Total Bq charge: 1.154631945610163E-014 + + + Basis "ao basis" -> "" (cartesian) + ----- + O1 (Oxygen) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.26617678E+03 -0.005343 + 1 S 3.40870102E+02 -0.039890 + 1 S 7.73631352E+01 -0.178539 + 1 S 2.14796449E+01 -0.464277 + 1 S 6.65894331E+00 -0.443097 + + 2 S 8.09759757E-01 1.000000 + + 3 S 2.35777500E-01 1.000000 + + 4 P 1.77215043E+01 0.043395 + 4 P 3.86355054E+00 0.230941 + 4 P 1.04809209E+00 0.513753 + + 5 P 2.50122300E-01 1.000000 + + 6 D 3.99491334E-01 1.000000 + + Mg1 (Magnesium) + --------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.42571930E+00 0.026764 + 1 S 8.22625000E-01 -0.223880 + + 2 S 1.07749000E-01 0.620464 + + 3 P 7.69047000E-01 -0.036648 + 3 P 1.88675000E-01 0.243145 + + 4 P 7.51010000E-02 0.554784 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O1 user specified 6 15 3s2p1d + Mg1 user specified 4 8 2s2p + + + + **** WARNING Zero Coefficient **** on atom " Mg1" + angular momentum value:-1 standard basis set name: "user specified" + input line that generated warning: + 122: 2 1.00000000 0.00000000 + + Local ECP potential is zero and ignored + + + **** WARNING Zero Coefficient **** on atom " bq_Mg2_e" + angular momentum value:-1 standard basis set name: "user specified" + input line that generated warning: + 131: 2 1.00000000 0.00000000 + + Local ECP potential is zero and ignored + + ECP "ecp basis" -> "" (cartesian) + ----- + Mg1 (Magnesium) Replaces 10 electrons + ---------------------------------------- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 1.732000 14.676000 + + 2 U-p Both 2.00 1.115000 5.175700 + + 3 U-d Both 2.00 1.203000 -1.816000 + + bq_Mg2_e + -------- + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 1.732000 14.676000 + + 2 U-p Both 2.00 1.115000 5.175700 + + 3 U-d Both 2.00 1.203000 -1.816000 + + + NWChem DFT Module + ----------------- + + + bare ecps + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O1 user specified 6 15 3s2p1d + Mg1 user specified 4 8 2s2p + + + Symmetry analysis of basis + -------------------------- + + a' 17 + a" 6 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + 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. + --- ---------- --------- --------- --------- + O1 0.60 49 8.0 434 + Mg1 1.50 88 7.0 590 + bq_Mg2_e 0.00 0 0.0 0 + Grid pruning is: on + Number of quadrature shells: 137 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-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 + + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.62780958 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.014920 + 1-e energy = -111.827801 + 2-e energy = 33.032287 + HOMO = -0.397383 + LUMO = 0.036061 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a" 10 a' + 11 a" 12 a' 13 a' 14 a' 15 a" + + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + WARNING: movecs_in_org=atomic not equal to movecs_in=./bare_ecps.movecs + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + Grid_pts file = ./bare_ecps.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 30 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 54 + Stack Space remaining (MW): 26.21 26214108 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.6830768912 -7.95D+01 1.81D-01 2.12D+00 0.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.0,diis 2 -67.7035206765 7.98D+00 1.80D-01 1.66D+01 0.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.0,diis 3 -75.7880270091 -8.08D+00 1.57D-01 1.10D+00 0.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 4 -74.8977885863 8.90D-01 8.74D-03 4.67D+00 0.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 5 -75.0251956738 -1.27D-01 2.48D-02 3.73D+00 0.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 6 -75.3344611061 -3.09D-01 1.98D-02 1.49D+00 0.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 7 -75.4808071019 -1.46D-01 1.69D-02 5.55D-01 0.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 8 -75.5550446183 -7.42D-02 1.48D-01 1.13D-01 0.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 9 -75.4877500720 6.73D-02 2.57D-03 3.84D+00 0.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + Resetting Diis + d= 0,ls=0.5,diis 10 -75.4747390112 1.30D-02 1.16D-03 3.92D+00 0.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 11 -75.4766640521 -1.93D-03 1.16D-01 3.88D+00 0.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 12 -75.2392717715 2.37D-01 4.32D-02 7.54D+00 0.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 13 -75.6592978277 -4.20D-01 1.51D-02 3.01D+00 0.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 14 -75.8487702792 -1.89D-01 8.42D-03 1.13D+00 0.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 15 -75.9212948441 -7.25D-02 7.06D-03 4.35D-01 0.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 16 -75.9586744426 -3.74D-02 4.16D-03 1.28D-01 0.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 17 -75.9706551874 -1.20D-02 2.21D-03 4.50D-02 1.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 18 -75.9742470307 -3.59D-03 1.55D-03 2.54D-02 1.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 19 -75.9760709127 -1.82D-03 1.12D-03 1.61D-02 1.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 20 -75.9771123509 -1.04D-03 9.06D-04 1.07D-02 1.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 21 -75.9778373869 -7.25D-04 7.32D-04 6.68D-03 1.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 22 -75.9783048751 -4.67D-04 5.46D-04 4.10D-03 1.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 23 -75.9785593319 -2.54D-04 4.34D-04 2.82D-03 1.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 24 -75.9787280541 -1.69D-04 3.48D-04 1.94D-03 1.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 25 -75.9788395405 -1.11D-04 2.91D-04 1.36D-03 1.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 26 -75.9789194036 -7.99D-05 2.34D-04 9.24D-04 1.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 27 -75.9789713696 -5.20D-05 1.95D-04 6.46D-04 1.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 28 -75.9790076803 -3.63D-05 1.58D-04 4.51D-04 1.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 29 -75.9790319878 -2.43D-05 1.35D-04 3.21D-04 1.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 30 -75.9790494876 -1.75D-05 1.09D-04 2.28D-04 1.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 31 -75.9790611703 -1.17D-05 8.88D-05 1.65D-04 1.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 32 -75.9790689294 -7.76D-06 7.66D-05 1.26D-04 1.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 33 -75.9790747149 -5.79D-06 6.80D-05 9.60D-05 1.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 34 -75.9790792249 -4.51D-06 5.90D-05 7.25D-05 1.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 35 -75.9790825231 -3.30D-06 5.24D-05 5.56D-05 1.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 36 -75.9790850049 -2.48D-06 4.55D-05 4.30D-05 1.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 37 -75.9790868229 -1.82D-06 4.21D-05 3.41D-05 1.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 38 -75.9790883156 -1.49D-06 3.87D-05 2.68D-05 1.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 39 -75.9790895204 -1.20D-06 3.54D-05 2.10D-05 1.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 40 -75.9790904532 -9.33D-07 3.64D-05 1.67D-05 2.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 41 -75.9790912908 -8.38D-07 3.47D-05 1.30D-05 2.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 42 -75.9790920079 -7.17D-07 3.22D-05 9.92D-06 2.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 43 -75.9790925818 -5.74D-07 3.07D-05 7.56D-06 2.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 44 -75.9790930485 -4.67D-07 2.63D-05 5.76D-06 2.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 45 -75.9790933080 -2.60D-07 2.34D-05 5.10D-06 2.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 46 -75.9790935098 -2.02D-07 2.22D-05 4.62D-06 2.2 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 47 -75.9790936818 -1.72D-07 2.06D-05 4.25D-06 2.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 48 -75.9790938379 -1.56D-07 1.98D-05 3.91D-06 2.3 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 49 -75.9790939784 -1.40D-07 1.92D-05 3.60D-06 2.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 50 -75.9790941222 -1.44D-07 1.85D-05 3.23D-06 2.4 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 51 -75.9790942541 -1.32D-07 1.65D-05 2.90D-06 2.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 52 -75.9790943795 -1.25D-07 1.57D-05 2.49D-06 2.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 53 -75.9790944847 -1.05D-07 1.71D-05 2.21D-06 2.5 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 54 -75.9790945921 -1.07D-07 1.64D-05 1.97D-06 2.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 55 -75.9790946908 -9.88D-08 1.58D-05 1.73D-06 2.6 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 56 -75.9790947782 -8.73D-08 1.44D-05 1.54D-06 2.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 57 -75.9790948473 -6.91D-08 1.35D-05 1.42D-06 2.7 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 58 -75.9790949011 -5.39D-08 1.26D-05 1.35D-06 2.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 59 -75.9790949558 -5.47D-08 1.20D-05 1.25D-06 2.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 60 -75.9790950018 -4.60D-08 1.14D-05 1.18D-06 2.8 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 61 -75.9790950450 -4.32D-08 1.10D-05 1.11D-06 2.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 62 -75.9790950857 -4.07D-08 1.11D-05 1.05D-06 2.9 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 63 -75.9790951305 -4.48D-08 1.04D-05 9.61D-07 3.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 64 -75.9790951711 -4.06D-08 1.03D-05 8.78D-07 3.0 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 65 -75.9790952090 -3.79D-08 9.78D-06 8.05D-07 3.1 + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + + Total DFT energy = -75.979095244749 + One electron energy = -114.835281007353 + Coulomb energy = 44.061712004195 + Exchange-Corr. energy = -8.986119958395 + Nuclear repulsion energy = 3.780593716803 + + Numeric. integr. density = 9.999999694206 + + Total iterative time = 3.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 4.0 4.0 + a" 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.851179D+01 Symmetry=a' + MO Center= 7.1D-02, 1.3D+00, -8.6D-21, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.988508 1 O s 3 0.081035 1 O s + 2 -0.064851 1 O s + + Vector 2 Occ=2.000000D+00 E=-5.283343D-01 Symmetry=a' + MO Center= 7.0D-02, 1.2D+00, 6.1D-18, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.687180 1 O s 1 0.302701 1 O s + 3 0.287127 1 O s 13 0.081997 1 O dyy + 10 0.059938 1 O dxx 15 0.054997 1 O dzz + 17 0.038705 2 Mg s + + Vector 3 Occ=2.000000D+00 E=-6.404402D-02 Symmetry=a' + MO Center= 1.4D-02, 5.9D-01, 4.9D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.553821 2 Mg s 5 -0.491467 1 O py + 8 -0.407536 1 O py 16 0.147068 2 Mg s + 22 -0.113811 2 Mg py 2 -0.079297 1 O s + 4 -0.050103 1 O px 7 -0.041210 1 O px + 19 0.034941 2 Mg py 3 -0.029718 1 O s + + Vector 4 Occ=2.000000D+00 E=-9.946419D-03 Symmetry=a' + MO Center= 7.8D-02, 1.1D+00, -3.3D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.585355 1 O px 7 0.498163 1 O px + 21 0.178418 2 Mg px 3 0.116450 1 O s + 22 0.093501 2 Mg py 2 -0.073929 1 O s + 5 -0.073444 1 O py 18 0.059007 2 Mg px + 8 -0.058476 1 O py 15 -0.055910 1 O dzz + + Vector 5 Occ=2.000000D+00 E= 5.931540D-03 Symmetry=a" + MO Center= 6.7D-02, 1.2D+00, -2.2D-10, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.625430 1 O pz 9 0.521446 1 O pz + 20 0.084672 2 Mg pz + + Vector 6 Occ=0.000000D+00 E= 7.100569D-03 Symmetry=a' + MO Center= -1.1D-01, -9.6D-01, 2.2D-10, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.817130 2 Mg s 3 0.432204 1 O s + 22 -0.365880 2 Mg py 5 0.320479 1 O py + 8 0.273185 1 O py 2 -0.196586 1 O s + 16 0.193728 2 Mg s 19 -0.142845 2 Mg py + 13 -0.126484 1 O dyy 10 -0.103688 1 O dxx + + Vector 7 Occ=0.000000D+00 E= 1.042256D-01 Symmetry=a' + MO Center= 1.1D-01, -7.7D-01, -1.5D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.905304 2 Mg px 7 -0.252376 1 O px + 4 -0.196632 1 O px 17 0.122359 2 Mg s + 18 0.108969 2 Mg px 22 0.063583 2 Mg py + 19 -0.058698 2 Mg py 8 0.050844 1 O py + 2 -0.049890 1 O s 5 0.042957 1 O py + + Vector 8 Occ=0.000000D+00 E= 2.051369D-01 Symmetry=a" + MO Center= -4.8D-02, -8.5D-01, 3.8D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.718637 2 Mg pz 20 0.344068 2 Mg pz + 9 -0.172423 1 O pz 6 -0.124930 1 O pz + + Vector 9 Occ=0.000000D+00 E= 2.407313D-01 Symmetry=a' + MO Center= -1.2D-01, -5.4D-01, 2.9D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.374528 1 O s 22 -1.031637 2 Mg py + 17 -0.729873 2 Mg s 8 -0.355640 1 O py + 10 -0.274775 1 O dxx 15 -0.251852 1 O dzz + 13 -0.244356 1 O dyy 2 -0.227530 1 O s + 5 -0.206198 1 O py 18 0.159580 2 Mg px + + Vector 10 Occ=0.000000D+00 E= 4.630388D-01 Symmetry=a' + MO Center= -4.3D-02, -8.4D-01, -9.3D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.604154 2 Mg px 21 -1.364088 2 Mg px + 19 0.407825 2 Mg py 22 -0.226809 2 Mg py + 3 -0.123354 1 O s 8 0.107969 1 O py + 17 0.101424 2 Mg s 11 -0.078707 1 O dxy + 5 0.066717 1 O py 15 0.057437 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 5.533351D-01 Symmetry=a' + MO Center= -3.3D-02, -1.2D+00, 1.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.781843 2 Mg py 3 1.618129 1 O s + 22 -1.548053 2 Mg py 2 -0.703090 1 O s + 13 -0.530997 1 O dyy 10 -0.436513 1 O dxx + 15 -0.411933 1 O dzz 18 -0.326016 2 Mg px + 21 0.321245 2 Mg px 8 0.261531 1 O py + + Vector 12 Occ=0.000000D+00 E= 5.702130D-01 Symmetry=a" + MO Center= -4.7D-02, -8.5D-01, -1.2D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.604658 2 Mg pz 23 -1.522838 2 Mg pz + 14 -0.110104 1 O dyz 9 0.086115 1 O pz + 6 -0.041309 1 O pz + + Vector 13 Occ=0.000000D+00 E= 9.436827D-01 Symmetry=a' + MO Center= 2.1D-01, 1.7D+00, 3.0D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.547628 1 O s 2 -2.155663 1 O s + 15 -0.767443 1 O dzz 13 -0.730932 1 O dyy + 10 -0.697921 1 O dxx 5 -0.599849 1 O py + 8 0.601340 1 O py 22 -0.413747 2 Mg py + 1 -0.260701 1 O s 19 0.229148 2 Mg py + + Vector 14 Occ=0.000000D+00 E= 1.002418D+00 Symmetry=a' + MO Center= 2.9D-02, 1.4D+00, -7.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.961638 1 O px 4 0.888868 1 O px + 11 -0.399172 1 O dxy 3 -0.218620 1 O s + 13 0.194772 1 O dyy 21 0.181538 2 Mg px + 8 0.169015 1 O py 15 0.166951 1 O dzz + 5 -0.163557 1 O py 18 -0.058488 2 Mg px + + Vector 15 Occ=0.000000D+00 E= 1.024737D+00 Symmetry=a" + MO Center= 7.8D-02, 1.5D+00, 6.8D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.928546 1 O pz 6 0.850572 1 O pz + 14 -0.719197 1 O dyz 23 0.174897 2 Mg pz + 20 -0.089084 2 Mg pz + + Vector 16 Occ=0.000000D+00 E= 1.085975D+00 Symmetry=a' + MO Center= 1.7D-01, 1.1D+00, -6.9D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.692725 1 O dxy 3 -0.602055 1 O s + 2 0.302978 1 O s 13 0.300677 1 O dyy + 18 0.271626 2 Mg px 7 -0.238176 1 O px + 4 0.200909 1 O px 22 0.144917 2 Mg py + 15 0.135297 1 O dzz 19 -0.125870 2 Mg py + + Vector 17 Occ=0.000000D+00 E= 1.086197D+00 Symmetry=a" + MO Center= 1.9D-02, 1.3D+00, 8.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713034 1 O dxz 14 0.231289 1 O dyz + 9 -0.079271 1 O pz 6 0.069361 1 O pz + 20 0.067739 2 Mg pz + + Vector 18 Occ=0.000000D+00 E= 1.096718D+00 Symmetry=a" + MO Center= 1.1D-01, 9.4D-01, -4.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.590427 1 O dyz 9 -0.448003 1 O pz + 6 0.384014 1 O pz 20 0.309615 2 Mg pz + 12 -0.255525 1 O dxz 23 -0.051540 2 Mg pz + + Vector 19 Occ=0.000000D+00 E= 1.097330D+00 Symmetry=a' + MO Center= -1.0D-01, 1.3D+00, -1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.433659 1 O s 13 -1.125314 1 O dyy + 2 -0.851130 1 O s 22 -0.388529 2 Mg py + 10 0.379900 1 O dxx 8 -0.321254 1 O py + 11 0.280696 1 O dxy 5 0.278374 1 O py + 19 0.242918 2 Mg py 7 -0.172616 1 O px + + Vector 20 Occ=0.000000D+00 E= 1.128971D+00 Symmetry=a' + MO Center= 2.6D-02, 1.3D+00, -3.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.973584 1 O dzz 10 -0.689395 1 O dxx + 13 -0.222007 1 O dyy 2 -0.132713 1 O s + 3 0.118173 1 O s 7 0.091454 1 O px + 4 -0.079772 1 O px 22 -0.080154 2 Mg py + 8 -0.069362 1 O py 5 0.061791 1 O py + + Vector 21 Occ=0.000000D+00 E= 1.225550D+00 Symmetry=a' + MO Center= 3.6D-02, 4.0D-01, -1.7D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.378100 1 O dyy 8 -1.115808 1 O py + 3 -1.005126 1 O s 19 -0.923674 2 Mg py + 17 -0.659850 2 Mg s 5 0.628612 1 O py + 15 0.461977 1 O dzz 10 0.458828 1 O dxx + 22 0.208424 2 Mg py 1 -0.172765 1 O s + + Vector 22 Occ=0.000000D+00 E= 2.486248D+00 Symmetry=a' + MO Center= 6.5D-02, 1.3D+00, 2.8D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 22.987076 1 O s 2 -9.801638 1 O s + 10 -7.351694 1 O dxx 15 -7.321515 1 O dzz + 13 -7.041716 1 O dyy 17 -0.724201 2 Mg s + 8 -0.600090 1 O py 22 -0.489246 2 Mg py + 19 -0.241131 2 Mg py 5 0.223581 1 O py + + Vector 23 Occ=0.000000D+00 E= 4.029970D+00 Symmetry=a' + MO Center= -4.5D-02, -8.1D-01, 1.6D-18, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.923597 1 O s 2 -1.234861 1 O s + 16 -1.167785 2 Mg s 13 -0.920489 1 O dyy + 10 -0.842616 1 O dxx 15 -0.841390 1 O dzz + 17 -0.514795 2 Mg s 22 -0.178258 2 Mg py + 8 -0.082587 1 O py 1 -0.031923 1 O s + + Nuclear repulsion energy = 4.01953210343439 + Bq nuclear interaction energy = -0.238938386631314 + + center of mass + -------------- + x = 0.00001629 y = 0.00029127 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 151.569982153802 -8.475241313035 0.000000000000 + -8.475241313035 0.473904623419 0.000000000000 + 0.000000000000 0.000000000000 152.043886777221 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.244538 -0.566732 -0.566732 0.888926 + 1 0 1 0 -4.548477 -10.222948 -10.222948 15.897418 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.440872 -4.299455 -4.299455 0.158038 + 2 1 1 0 -0.631433 -1.728879 -1.728879 2.826325 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.707933 -30.626756 -30.626756 50.545579 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -7.782452 -3.891226 -3.891226 0.000000 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + 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. + --- ---------- --------- --------- --------- + O1 0.60 49 8.0 434 + Mg1 1.50 88 7.0 590 + bq_Mg2_e 0.00 0 0.0 0 + Grid pruning is: on + Number of quadrature shells: 137 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-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 + -------------------------- + + + bare ecps + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O1 0.133339 2.384613 0.000000 -0.041402 0.059373 0.000000 + 2 Mg1 -0.088893 -1.589742 0.000000 -0.008598 -0.062523 0.000000 + 3 bq_M 0.040506 2.387633 -3.979479 0.002233 -0.001902 0.052499 + 4 bq_M 0.169904 6.365008 0.000000 -0.000403 -0.036472 0.000000 + 5 bq_M 0.040506 2.387633 3.979479 0.002233 -0.001902 -0.052499 + 6 bq_M -3.876985 2.515083 0.000000 0.047710 -0.005624 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 0.05 | + ---------------------------------------- + | WALL | 0.02 | 0.05 | + ---------------------------------------- + NWChem Property Module + ---------------------- + + + bare ecps + + scftyp:RHF + theory:dft + + Task times cpu: 3.2s wall: 3.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 43 57 + current total bytes 0 0 + maximum total bytes 271442584 22511032 + maximum total K-bytes 271443 22512 + maximum total M-bytes 272 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + 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. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 3.3s wall: 3.3s