diff --git a/QA/tests/xe-zora-mp-so/xe-zora-mp-so.out b/QA/tests/xe-zora-mp-so/xe-zora-mp-so.out index 6e4edc61d6..acce8b288c 100644 --- a/QA/tests/xe-zora-mp-so/xe-zora-mp-so.out +++ b/QA/tests/xe-zora-mp-so/xe-zora-mp-so.out @@ -34,7 +34,7 @@ task sodft energy - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -42,7 +42,7 @@ task sodft energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -69,13 +69,13 @@ task sodft energy hostname = kohn program = ../../../bin/LINUX64/nwchem - date = Wed Sep 28 16:00:37 2016 + date = Wed Sep 20 10:23:16 2017 - compiled = Wed_Sep_28_15:41:19_2016 - source = /home/niri/nwchem/nwchem-trunk - nwchem branch = Development - nwchem revision = 28547 - ga revision = 10719 + compiled = Wed_Sep_20_10:10:43_2017 + source = /home/niri/nwchem/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29444 + ga revision = N/A input = xe-zora-mp-so.nw prefix = xe-zora-mp-so. data base = ./xe-zora-mp-so.db @@ -88,8 +88,8 @@ task sodft energy Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428793 doubles = 400.0 Mbytes verify = yes @@ -142,7 +142,7 @@ task sodft energy Xe 0.00000000 0.00000000 0.00000000 library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -215,20 +215,10 @@ task sodft energy - Using Relativistic Model Potential Approach - C. van Wullen, J. Chem. Phys. 109, 392 (1998) - C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - - Reading model potential file: - /home/niri/nwchem/nwchem-trunk/src/basis/libraries/rel-modelpotentials/modbas.2c - - NWChem DFT Module ----------------- - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting Summary of "ao basis" -> "ao basis" (spherical) @@ -238,6 +228,14 @@ task sodft energy xe DZVP (DFT Orbital) 14 36 6s5p3d + + Using Relativistic ZORA Model Potential Approach + C. van Wullen, J. Chem. Phys. 109, 392 (1998) + C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) + + Reading Model Potential File: + /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.2c + Caching 1-el integrals General Information @@ -319,7 +317,7 @@ task sodft energy Grid_pts file = ./xe-zora-mp-so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 1095881 + Max. records in memory = 28 Max. recs in file = 766139 Wrote atomic ZORA corrections to ./xe-zora-mp-so.zora_so @@ -339,14 +337,14 @@ task sodft energy HOMO = -0.458186 LUMO = 0.337287 - Time prior to 1st pass: 1.1 + Time prior to 1st pass: 1.5 - #quartets = 5.564D+03 #integrals = 3.107D+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.110D+04 #direct = 0.0% #cached =100.0% Integral file = ./xe-zora-mp-so.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 205492 + Max. records in memory = 3 Max. records in file = 143660 No. of bits per label = 8 No. of bits per value = 64 @@ -354,297 +352,706 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.56 12560482 - Stack Space remaining (MW): 13.10 13095612 + Heap Space remaining (MW): 12.56 12560486 + Stack Space remaining (MW): 13.10 13095692 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7498.0976599046 -7.50D+03 2.06D-02 3.24D+01 1.9 + d= 0,ls=0.0,diis 1 -7498.0976607160 -7.50D+03 2.06D-02 3.24D+01 2.3 2.06D-02 3.24D+01 - d= 0,ls=0.0,diis 2 -7498.1593629780 -6.17D-02 1.13D-02 2.14D-02 2.0 + d= 0,ls=0.0,diis 2 -7498.1593637434 -6.17D-02 1.13D-02 2.14D-02 2.4 1.13D-02 2.14D-02 - d= 0,ls=0.0,diis 3 -7498.1629860025 -3.62D-03 4.79D-03 1.16D-02 2.1 + d= 0,ls=0.0,diis 3 -7498.1629867164 -3.62D-03 4.79D-03 1.16D-02 2.5 4.79D-03 1.16D-02 - d= 0,ls=0.0,diis 4 -7498.1673108479 -4.32D-03 8.05D-05 1.98D-06 2.2 + d= 0,ls=0.0,diis 4 -7498.1673115116 -4.32D-03 8.05D-05 1.98D-06 2.6 8.05D-05 1.98D-06 - d= 0,ls=0.0,diis 5 -7498.1673119480 -1.10D-06 2.28D-06 5.68D-09 2.3 + d= 0,ls=0.0,diis 5 -7498.1673126117 -1.10D-06 2.28D-06 5.68D-09 2.7 2.28D-06 5.68D-09 - d= 0,ls=0.0,diis 6 -7498.1673126130 -6.65D-07 5.99D-08 1.12D-12 2.4 - 5.99D-08 1.12D-12 + d= 0,ls=0.0,diis 6 -7498.1673126130 -1.28D-09 1.04D-07 3.76D-12 2.8 + 1.04D-07 3.76D-12 zoraso: enough mem for repl - Total DFT energy = -7498.167312612965 - One electron energy = -10207.384544822331 - Coulomb energy = 2885.045288403988 - Exchange-Corr. energy = -175.828056194622 - Nuclear repulsion energy = 0.000000000000 + Total SO-DFT energy = -7498.167312612949 + One electron energy = -10207.384546795975 + Coulomb energy = 2885.045290433246 + Exchange-Corr. energy = -175.828056250221 + Nuclear repulsion energy = 0.000000000000 - Scaling correction = 98.789010153184 + Scaling correction = 98.789010145831 - Numeric. integr. density = 53.999999999756 + Numeric. integr. density = 53.999999999756 - Total iterative time = 1.3s + Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 45 Occ=1.000000D+00 E=-2.257630D+00 - MO Center= -2.8D-17, -2.7D-16, 2.2D-17, r^2= 8.8D-02 + Vector 1 Occ=1.000000D+00 E=-1.254881D+03 + MO Center= 7.8D-20, 1.2D-18, 1.4D-18, r^2= 8.6D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.303833 -0.591205 1 Xe d 2 27 0.507351 0.372407 1 Xe d -2 - 65 -0.011228 0.301431 1 Xe d 0 29 -0.170422 0.244043 1 Xe d 0 - 26 -0.120835 0.235124 1 Xe d 2 22 -0.201775 -0.148107 1 Xe d -2 - 66 -0.029819 0.224752 1 Xe d 1 30 -0.002480 -0.179342 1 Xe d 1 - 64 0.057044 0.166968 1 Xe d -1 28 0.168720 0.015446 1 Xe d -1 + 37 0.814753 -0.038763 1 Xe s 1 0.551911 -0.210674 1 Xe s + + Vector 2 Occ=1.000000D+00 E=-1.254881D+03 + MO Center= 8.1D-20, -1.7D-19, 1.2D-18, r^2= 1.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 0.756850 -0.304143 1 Xe s 37 -0.589505 0.038370 1 Xe s + + Vector 3 Occ=1.000000D+00 E=-1.950016D+02 + MO Center= -3.8D-19, 2.7D-19, 2.9D-18, r^2= 1.6D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 -1.051200 -0.222768 1 Xe s 37 0.325631 0.069007 1 Xe s + 2 0.063472 -0.014329 1 Xe s 39 0.042206 0.008944 1 Xe s + + Vector 4 Occ=1.000000D+00 E=-1.950016D+02 + MO Center= -2.7D-16, -2.1D-16, -3.4D-17, r^2= 2.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 0.776118 -0.743160 1 Xe s 1 -0.240419 0.230209 1 Xe s + 38 0.061498 -0.021260 1 Xe s 3 -0.031161 0.029838 1 Xe s + + Vector 5 Occ=1.000000D+00 E=-1.846545D+02 + MO Center= 8.5D-19, -3.3D-19, -1.9D-18, r^2= 3.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 0.322943 -0.481849 1 Xe pz 43 0.322943 -0.481849 1 Xe px + 44 0.481849 0.322943 1 Xe py 7 -0.058200 -0.001173 1 Xe px + 8 -0.001173 0.058200 1 Xe py 45 0.058200 0.001173 1 Xe pz + + Vector 6 Occ=1.000000D+00 E=-1.846545D+02 + MO Center= 2.9D-16, 2.0D-16, 3.3D-17, r^2= 1.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.473863 -0.334551 1 Xe px 8 -0.334551 0.473863 1 Xe py + 45 0.473863 0.334551 1 Xe pz 9 -0.053934 0.021902 1 Xe pz + 43 -0.053934 0.021902 1 Xe px 44 -0.021902 -0.053934 1 Xe py + + Vector 7 Occ=1.000000D+00 E=-1.749145D+02 + MO Center= 9.1D-19, -4.2D-19, 1.2D-17, r^2= 1.3D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -0.611839 0.440666 1 Xe pz 43 0.298184 -0.478759 1 Xe px + 44 -0.038093 0.313656 1 Xe py 45 -0.043033 0.023420 1 Xe pz + 8 0.041454 0.019397 1 Xe py 7 -0.023635 -0.018034 1 Xe px + + Vector 8 Occ=1.000000D+00 E=-1.749145D+02 + MO Center= -5.0D-20, -2.1D-19, -4.2D-19, r^2= 6.4D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 44 -0.690099 0.276996 1 Xe py 43 -0.404990 -0.418119 1 Xe px + 9 0.127994 -0.271980 1 Xe pz 45 -0.080168 0.002346 1 Xe pz + 7 -0.040525 -0.004195 1 Xe px 8 0.006541 0.039643 1 Xe py + + Vector 9 Occ=1.000000D+00 E=-1.749145D+02 + MO Center= 3.0D-17, 4.0D-17, 5.6D-18, r^2= 2.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.432427 0.512624 1 Xe px 8 -0.620609 -0.058161 1 Xe py + 45 -0.374266 -0.107985 1 Xe pz 44 0.030936 0.000948 1 Xe py + + Vector 10 Occ=1.000000D+00 E=-1.749145D+02 + MO Center= -8.1D-18, 1.0D-17, 2.3D-18, r^2= 1.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -0.572532 0.415792 1 Xe pz 8 0.503616 0.123966 1 Xe py + 7 -0.448566 -0.087824 1 Xe px 44 0.035839 -0.078788 1 Xe py + 43 0.037787 0.049748 1 Xe px 9 0.041001 -0.013910 1 Xe pz + + Vector 11 Occ=1.000000D+00 E=-3.981500D+01 + MO Center= 9.8D-16, -8.9D-16, -1.9D-16, r^2= 3.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 -1.161504 -0.062459 1 Xe s 2 0.539005 0.028985 1 Xe s + 1 -0.138787 -0.007463 1 Xe s 4 0.051837 0.002788 1 Xe s + 5 0.031135 0.001674 1 Xe s + + Vector 12 Occ=1.000000D+00 E=-3.981500D+01 + MO Center= 1.7D-19, -1.5D-19, 5.0D-18, r^2= 1.7D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 1.163178 -0.003110 1 Xe s 38 -0.539782 0.001443 1 Xe s + 37 0.138987 -0.000372 1 Xe s 40 -0.051912 0.000139 1 Xe s + 41 -0.031180 0.000083 1 Xe s + + Vector 13 Occ=1.000000D+00 E=-3.519490D+01 + MO Center= -4.9D-16, 6.2D-16, -5.4D-18, r^2= 1.0D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 -0.488617 -0.411736 1 Xe py 10 0.411736 -0.488617 1 Xe px + 48 -0.411736 0.488617 1 Xe pz 8 0.197508 0.166431 1 Xe py + 7 -0.166431 0.197508 1 Xe px 45 0.166431 -0.197508 1 Xe pz + + Vector 14 Occ=1.000000D+00 E=-3.519490D+01 + MO Center= 1.7D-16, -1.4D-17, -1.6D-16, r^2= 7.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 -0.348773 -0.535379 1 Xe py 12 -0.535379 0.348773 1 Xe pz + 46 -0.535379 0.348773 1 Xe px 44 0.140980 0.216410 1 Xe py + 9 0.216410 -0.140980 1 Xe pz 43 0.216410 -0.140980 1 Xe px + + Vector 15 Occ=1.000000D+00 E=-3.357427D+01 + MO Center= -6.1D-17, -1.1D-16, 4.7D-17, r^2= 3.8D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 48 -0.638606 -0.583811 1 Xe pz 11 -0.288054 0.426483 1 Xe py + 45 0.274690 0.251121 1 Xe pz 10 -0.212123 -0.295757 1 Xe px + 8 0.123904 -0.183448 1 Xe py 7 0.091243 0.127217 1 Xe px + 12 0.138548 -0.008560 1 Xe pz 47 0.053161 -0.100977 1 Xe py + 46 -0.037570 0.061720 1 Xe px 9 -0.059595 0.003682 1 Xe pz + + Vector 16 Occ=1.000000D+00 E=-3.357427D+01 + MO Center= 2.3D-17, -3.3D-18, -5.9D-17, r^2= 4.1D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 46 -0.667084 -0.352320 1 Xe px 47 -0.522263 0.541407 1 Xe py + 43 0.286940 0.151547 1 Xe px 44 0.224646 -0.232881 1 Xe py + 12 0.125677 -0.169942 1 Xe pz 9 -0.054059 0.073099 1 Xe pz + 48 -0.034842 -0.026121 1 Xe pz 11 -0.000768 0.035638 1 Xe py + 10 0.000796 -0.025352 1 Xe px + + Vector 17 Occ=1.000000D+00 E=-3.357427D+01 + MO Center= 5.7D-17, -4.8D-17, 1.6D-16, r^2= 1.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 -0.809263 0.259391 1 Xe pz 46 0.354609 -0.296625 1 Xe px + 47 -0.037234 0.454655 1 Xe py 9 0.348097 -0.111574 1 Xe pz + 43 -0.152532 0.127590 1 Xe px 44 0.016016 -0.195565 1 Xe py + 48 -0.119293 -0.076397 1 Xe pz 11 -0.001630 0.117524 1 Xe py + 10 -0.001768 -0.074767 1 Xe px 45 0.051313 0.032861 1 Xe pz + + Vector 18 Occ=1.000000D+00 E=-3.357427D+01 + MO Center= -1.0D-16, -5.0D-17, -2.5D-18, r^2= 1.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 -0.791240 0.155665 1 Xe px 11 -0.227475 -0.676243 1 Xe py + 7 0.340344 -0.066958 1 Xe px 8 0.097846 0.290879 1 Xe py + 48 -0.114998 -0.071810 1 Xe pz 45 0.049465 0.030889 1 Xe pz + 12 -0.052791 -0.008726 1 Xe pz 47 -0.030905 0.032298 1 Xe py + 46 0.020492 -0.022179 1 Xe px + + Vector 19 Occ=1.000000D+00 E=-2.494004D+01 + MO Center= -4.1D-16, 2.2D-19, 1.6D-16, r^2= 6.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 60 0.511586 0.000002 1 Xe d 0 25 0.448799 0.000002 1 Xe d 1 + 23 -0.000002 0.437293 1 Xe d -1 59 0.327871 0.135262 1 Xe d -1 + 24 0.150137 -0.319086 1 Xe d 0 61 -0.124782 0.224803 1 Xe d 1 + 26 0.010480 -0.103068 1 Xe d 2 22 -0.103068 -0.010480 1 Xe d -2 + + Vector 20 Occ=1.000000D+00 E=-2.494004D+01 + MO Center= -7.0D-17, 9.4D-18, -3.8D-17, r^2= 5.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -0.501118 -0.129206 1 Xe d -1 24 -0.126916 0.401638 1 Xe d 0 + 60 0.350118 -0.037215 1 Xe d 0 25 0.307533 -0.032229 1 Xe d 1 + 26 -0.038587 0.306579 1 Xe d 2 22 0.306579 0.038587 1 Xe d -2 + 23 0.032229 0.298889 1 Xe d -1 61 0.090619 -0.194539 1 Xe d 1 + + Vector 21 Occ=1.000000D+00 E=-2.494004D+01 + MO Center= -1.1D-18, 1.8D-20, 2.5D-18, r^2= 2.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 58 -0.000000 0.629869 1 Xe d -2 62 0.629869 0.000000 1 Xe d 2 + 23 0.000440 0.327196 1 Xe d -1 25 -0.302673 -0.000440 1 Xe d 1 + + Vector 22 Occ=1.000000D+00 E=-2.494004D+01 + MO Center= -4.3D-17, 1.1D-17, 4.4D-18, r^2= 9.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.430417 0.324755 1 Xe d -2 26 -0.324755 0.430417 1 Xe d 2 + 61 -0.365139 0.389164 1 Xe d 1 24 0.234128 -0.200867 1 Xe d 0 + 60 -0.100626 -0.030471 1 Xe d 0 25 -0.087172 -0.026389 1 Xe d 1 + 23 0.026389 -0.087118 1 Xe d -1 59 -0.041253 0.040383 1 Xe d -1 + + Vector 23 Occ=1.000000D+00 E=-2.447990D+01 + MO Center= -2.9D-18, -6.6D-18, 1.8D-18, r^2= 3.3D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 0.613286 0.146892 1 Xe d -1 23 0.001272 -0.374498 1 Xe d -1 + 24 -0.206316 0.309824 1 Xe d 0 61 -0.091341 -0.255532 1 Xe d 1 + 22 0.263588 0.004757 1 Xe d -2 58 0.025985 0.254471 1 Xe d -2 + 60 0.233891 0.047211 1 Xe d 0 26 -0.023019 0.170821 1 Xe d 2 + 25 0.104424 -0.053242 1 Xe d 1 + + Vector 24 Occ=1.000000D+00 E=-2.447990D+01 + MO Center= 2.3D-16, 1.9D-17, 1.9D-16, r^2= 2.5D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 -0.180577 -0.412017 1 Xe d 0 23 -0.018406 -0.449396 1 Xe d -1 + 59 -0.396955 -0.114035 1 Xe d -1 58 0.018008 0.374305 1 Xe d -2 + 61 -0.322547 -0.078801 1 Xe d 1 25 0.248268 -0.017611 1 Xe d 1 + 22 -0.030231 -0.222046 1 Xe d -2 60 0.174182 -0.000689 1 Xe d 0 + 26 -0.003755 -0.128846 1 Xe d 2 62 -0.025473 0.000000 1 Xe d 2 + + Vector 25 Occ=1.000000D+00 E=-2.447990D+01 + MO Center= 7.7D-17, 2.4D-17, -2.1D-16, r^2= 5.5D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 61 -0.468623 -0.361725 1 Xe d 1 24 -0.405909 -0.212891 1 Xe d 0 + 23 0.013835 0.377120 1 Xe d -1 22 0.129791 -0.308436 1 Xe d -2 + 58 -0.026996 -0.275013 1 Xe d -2 60 -0.198647 -0.022796 1 Xe d 0 + 25 -0.147742 0.040157 1 Xe d 1 26 -0.074165 0.109021 1 Xe d 2 + 59 0.115900 0.000080 1 Xe d -1 + + Vector 26 Occ=1.000000D+00 E=-2.447990D+01 + MO Center= 4.0D-18, -4.1D-21, 1.8D-18, r^2= 1.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 62 0.768360 -0.000000 1 Xe d 2 58 0.001469 -0.491247 1 Xe d -2 + 23 -0.000813 -0.284913 1 Xe d -1 25 0.269314 -0.002126 1 Xe d 1 + + Vector 27 Occ=1.000000D+00 E=-2.447990D+01 + MO Center= -2.5D-17, 3.1D-18, 1.7D-17, r^2= 9.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 -0.157011 -0.692988 1 Xe d 2 22 0.566434 -0.145113 1 Xe d -2 + 61 -0.023997 0.234361 1 Xe d 1 24 -0.062172 0.186728 1 Xe d 0 + 25 0.016837 0.138847 1 Xe d 1 60 -0.049526 -0.113030 1 Xe d 0 + 58 -0.073589 -0.011019 1 Xe d -2 59 -0.018747 0.047793 1 Xe d -1 + 23 0.008332 0.040351 1 Xe d -1 + + Vector 28 Occ=1.000000D+00 E=-2.447990D+01 + MO Center= -4.1D-17, -1.2D-17, -9.8D-18, r^2= 8.8D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 60 0.552613 0.378632 1 Xe d 0 25 -0.551037 -0.310719 1 Xe d 1 + 58 0.092115 -0.232040 1 Xe d -2 23 0.126488 -0.087067 1 Xe d -1 + 26 -0.113789 -0.099274 1 Xe d 2 22 0.039536 -0.127405 1 Xe d -2 + 59 -0.080225 -0.024927 1 Xe d -1 24 0.019590 -0.035486 1 Xe d 0 + 61 -0.002305 0.039250 1 Xe d 1 + + Vector 29 Occ=1.000000D+00 E=-7.140234D+00 + MO Center= 2.9D-15, -2.5D-15, -2.2D-16, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -1.047170 0.611579 1 Xe s 3 0.609512 -0.355974 1 Xe s + 2 -0.211863 0.123734 1 Xe s 5 -0.061125 0.035699 1 Xe s + 1 0.052868 -0.030876 1 Xe s 6 -0.034825 0.020339 1 Xe s + + Vector 30 Occ=1.000000D+00 E=-7.140234D+00 + MO Center= -6.5D-20, 7.6D-21, 5.4D-18, r^2= 7.6D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 1.212678 0.002588 1 Xe s 39 -0.705847 -0.001507 1 Xe s + 38 0.245348 0.000524 1 Xe s 41 0.070786 0.000151 1 Xe s + 37 -0.061223 -0.000131 1 Xe s 42 0.040329 0.000086 1 Xe s + + Vector 31 Occ=1.000000D+00 E=-5.462718D+00 + MO Center= -2.4D-16, -5.6D-16, -1.1D-16, r^2= 5.1D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 -0.305515 -0.630333 1 Xe py 15 -0.630333 0.305515 1 Xe pz + 49 -0.630333 0.305515 1 Xe px 47 -0.176994 -0.365171 1 Xe py + 12 -0.365171 0.176994 1 Xe pz 46 -0.365171 0.176994 1 Xe px + 44 0.047136 0.097250 1 Xe py 9 0.097250 -0.047136 1 Xe pz + 43 0.097250 -0.047136 1 Xe px 53 -0.013645 -0.028153 1 Xe py + + Vector 32 Occ=1.000000D+00 E=-5.462718D+00 + MO Center= -8.6D-16, 2.4D-15, 4.0D-16, r^2= 6.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 -0.321705 0.622226 1 Xe px 14 0.622226 0.321705 1 Xe py + 51 0.321705 -0.622226 1 Xe pz 10 -0.186373 0.360474 1 Xe px + 11 0.360474 0.186373 1 Xe py 48 0.186373 -0.360474 1 Xe pz + 7 0.049634 -0.095999 1 Xe px 8 -0.095999 -0.049634 1 Xe py + 45 -0.049634 0.095999 1 Xe pz 17 0.027791 0.014368 1 Xe py + + Vector 33 Occ=1.000000D+00 E=-5.170035D+00 + MO Center= 1.9D-16, -5.4D-16, 1.2D-16, r^2= 8.4D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 -0.774563 0.196271 1 Xe pz 50 -0.167298 0.739331 1 Xe py + 12 -0.467017 0.118340 1 Xe pz 47 -0.100871 0.445774 1 Xe py + 49 0.035232 -0.363569 1 Xe px 51 0.207180 -0.089993 1 Xe pz + 46 0.021243 -0.219211 1 Xe px 14 -0.116177 -0.083293 1 Xe py + 9 0.132799 -0.033651 1 Xe pz 48 0.124918 -0.054260 1 Xe pz + + Vector 34 Occ=1.000000D+00 E=-5.170035D+00 + MO Center= -1.6D-16, -4.8D-16, -3.3D-16, r^2= 4.1D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 0.834397 0.453830 1 Xe pz 48 0.503093 0.273633 1 Xe pz + 13 0.460828 0.188294 1 Xe px 14 0.265536 -0.373569 1 Xe py + 10 0.277852 0.113530 1 Xe px 11 0.160103 -0.225240 1 Xe py + 15 0.160727 0.117209 1 Xe pz 45 -0.143057 -0.077809 1 Xe pz + 50 0.143835 -0.075872 1 Xe py 12 0.096909 0.070670 1 Xe pz + + Vector 35 Occ=1.000000D+00 E=-5.170035D+00 + MO Center= 3.4D-16, -6.8D-16, -1.8D-16, r^2= 9.1D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 0.684488 0.506744 1 Xe py 13 0.460958 -0.692462 1 Xe px + 11 0.412707 0.305537 1 Xe py 10 0.277931 -0.417515 1 Xe px + 8 -0.117356 -0.086881 1 Xe py 7 -0.079031 0.118723 1 Xe px + 15 -0.070716 -0.047853 1 Xe pz 50 -0.066261 0.036746 1 Xe py + 12 -0.042638 -0.028853 1 Xe pz 51 -0.045786 -0.007974 1 Xe pz + + Vector 36 Occ=1.000000D+00 E=-5.170035D+00 + MO Center= 3.8D-16, 3.5D-17, 2.5D-18, r^2= 2.9D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 49 -0.878704 -0.202590 1 Xe px 50 -0.426447 0.409081 1 Xe py + 46 -0.529808 -0.122150 1 Xe px 15 0.469623 -0.223857 1 Xe pz + 47 -0.257123 0.246652 1 Xe py 12 0.283155 -0.134973 1 Xe pz + 43 0.150654 0.034734 1 Xe px 44 0.073114 -0.070137 1 Xe py + 9 -0.080517 0.038380 1 Xe pz 51 -0.024300 0.006135 1 Xe pz + + Vector 37 Occ=1.000000D+00 E=-2.323821D+00 + MO Center= 4.6D-16, 3.5D-16, 9.5D-17, r^2= 6.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 65 -0.504236 -0.383181 1 Xe d 0 28 0.331845 -0.438610 1 Xe d -1 + 30 -0.434751 -0.331845 1 Xe d 1 29 0.120848 -0.225586 1 Xe d 0 + 60 0.197056 0.149748 1 Xe d 0 66 -0.105395 0.202358 1 Xe d 1 + 64 0.188369 0.103920 1 Xe d -1 23 -0.129686 0.171410 1 Xe d -1 + 25 0.169902 0.129686 1 Xe d 1 24 -0.047228 0.088160 1 Xe d 0 + + Vector 38 Occ=1.000000D+00 E=-2.323821D+00 + MO Center= -5.1D-18, -4.6D-17, -3.8D-17, r^2= 5.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 66 -0.144192 0.608342 1 Xe d 1 29 0.185477 -0.461660 1 Xe d 0 + 31 0.032872 0.417066 1 Xe d 2 27 0.417066 -0.032872 1 Xe d -2 + 64 0.191276 0.177063 1 Xe d -1 61 0.056350 -0.237741 1 Xe d 1 + 65 0.180734 0.107547 1 Xe d 0 24 -0.072485 0.180418 1 Xe d 0 + 28 -0.093139 0.156756 1 Xe d -1 30 0.156285 0.093139 1 Xe d 1 + + Vector 39 Occ=1.000000D+00 E=-2.323821D+00 + MO Center= -1.5D-16, 6.1D-17, 1.1D-17, r^2= 8.4D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 64 -0.470503 -0.362201 1 Xe d -1 31 -0.210103 0.497414 1 Xe d 2 + 27 0.497414 0.210103 1 Xe d -2 29 -0.296931 0.256108 1 Xe d 0 + 59 0.183874 0.141549 1 Xe d -1 26 0.082109 -0.194390 1 Xe d 2 + 22 -0.194390 -0.082109 1 Xe d -2 66 0.152099 0.026910 1 Xe d 1 + 24 0.116041 -0.100088 1 Xe d 0 65 -0.076296 -0.125067 1 Xe d 0 + + Vector 40 Occ=1.000000D+00 E=-2.323821D+00 + MO Center= -9.3D-17, -5.4D-19, 2.0D-17, r^2= 2.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 67 -0.683206 0.000000 1 Xe d 2 63 0.000000 -0.683206 1 Xe d -2 + 30 0.344056 0.001739 1 Xe d 1 28 -0.001739 -0.339151 1 Xe d -1 + 62 0.266998 -0.000000 1 Xe d 2 58 -0.000000 0.266998 1 Xe d -2 + 25 -0.134458 -0.000679 1 Xe d 1 23 0.000679 0.132541 1 Xe d -1 + + Vector 41 Occ=1.000000D+00 E=-2.257630D+00 + MO Center= -6.8D-17, -1.0D-17, 3.8D-16, r^2= 4.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 66 0.648700 0.257893 1 Xe d 1 29 0.369872 0.516206 1 Xe d 0 + 64 0.338171 0.221608 1 Xe d -1 61 -0.257990 -0.102565 1 Xe d 1 + 31 -0.248784 0.063990 1 Xe d 2 24 -0.147099 -0.205297 1 Xe d 0 + 27 -0.023851 0.186370 1 Xe d -2 59 -0.134492 -0.088134 1 Xe d -1 + 26 0.098942 -0.025449 1 Xe d 2 22 0.009486 -0.074120 1 Xe d -2 + + Vector 42 Occ=1.000000D+00 E=-2.257630D+00 + MO Center= -9.2D-17, 8.9D-18, 1.8D-16, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 0.044194 0.782941 1 Xe d -1 63 -0.006776 -0.494404 1 Xe d -2 + 65 -0.466137 0.064810 1 Xe d 0 23 -0.017576 -0.311378 1 Xe d -1 + 30 -0.244692 -0.030642 1 Xe d 1 58 0.002695 0.196626 1 Xe d -2 + 60 0.185384 -0.025775 1 Xe d 0 25 0.097315 0.012186 1 Xe d 1 + 29 -0.078322 0.022779 1 Xe d 0 64 0.062618 0.036429 1 Xe d -1 + + Vector 43 Occ=1.000000D+00 E=-2.257630D+00 + MO Center= -4.4D-16, 2.6D-16, -3.1D-17, r^2= 8.1D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 -0.459276 -0.315642 1 Xe d 2 64 -0.507956 0.055975 1 Xe d -1 + 29 0.227321 -0.342578 1 Xe d 0 30 -0.334485 -0.088129 1 Xe d 1 + 66 0.318463 0.112381 1 Xe d 1 65 0.270819 0.090163 1 Xe d 0 + 27 0.005474 -0.272056 1 Xe d -2 26 0.182655 0.125532 1 Xe d 2 + 59 0.202016 -0.022262 1 Xe d -1 63 0.036074 -0.170344 1 Xe d -2 + + Vector 44 Occ=1.000000D+00 E=-2.257630D+00 + MO Center= -6.9D-17, 3.7D-19, 7.9D-18, r^2= 1.6D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 67 -0.834384 -0.000000 1 Xe d 2 63 -0.000139 0.568701 1 Xe d -2 + 62 0.331837 0.000000 1 Xe d 2 30 -0.271574 0.001785 1 Xe d 1 + 28 -0.001506 0.259792 1 Xe d -1 58 0.000055 -0.226174 1 Xe d -2 + 25 0.108006 -0.000710 1 Xe d 1 23 0.000599 -0.103320 1 Xe d -1 + + Vector 45 Occ=1.000000D+00 E=-2.257630D+00 + MO Center= -1.5D-16, 1.5D-16, -1.7D-16, r^2= 4.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 0.246549 0.537867 1 Xe d -2 64 -0.247246 0.439054 1 Xe d -1 + 31 0.178622 -0.316518 1 Xe d 2 29 -0.138233 -0.307053 1 Xe d 0 + 65 -0.268145 0.156624 1 Xe d 0 30 0.296503 -0.078543 1 Xe d 1 + 66 0.279436 -0.107309 1 Xe d 1 22 -0.098053 -0.213911 1 Xe d -2 + 59 0.098330 -0.174613 1 Xe d -1 26 -0.071039 0.125880 1 Xe d 2 Vector 46 Occ=1.000000D+00 E=-2.257630D+00 - MO Center= -6.0D-17, 1.4D-16, 2.3D-17, r^2= 4.3D-02 + MO Center= -6.6D-16, -3.7D-16, -3.2D-16, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.216253 0.496722 1 Xe d 0 64 0.444091 0.255054 1 Xe d -1 - 31 -0.145347 0.443694 1 Xe d 2 65 0.088103 0.405153 1 Xe d 0 - 27 -0.286386 -0.015147 1 Xe d -2 30 -0.057826 -0.256877 1 Xe d 1 - 28 0.210954 -0.043907 1 Xe d -1 24 0.086004 -0.197548 1 Xe d 0 - 59 -0.176616 -0.101436 1 Xe d -1 26 0.057805 -0.176458 1 Xe d 2 + 30 0.589075 -0.012684 1 Xe d 1 65 -0.541175 0.029043 1 Xe d 0 + 27 -0.087557 -0.476278 1 Xe d -2 31 -0.432616 0.025824 1 Xe d 2 + 63 -0.004084 0.278495 1 Xe d -2 25 -0.234277 0.005044 1 Xe d 1 + 60 0.215227 -0.011550 1 Xe d 0 22 0.034822 0.189417 1 Xe d -2 + 26 0.172053 -0.010270 1 Xe d 2 64 -0.092046 -0.066157 1 Xe d -1 - Vector 47 Occ=1.000000D+00 E=-7.090975D-01 - MO Center= -2.3D-19, 6.9D-19, 2.5D-16, r^2= 7.1D-06 + Vector 47 Occ=1.000000D+00 E=-7.090974D-01 + MO Center= 7.4D-17, -9.0D-19, 8.3D-17, r^2= 1.4D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 0.820019 0.003229 1 Xe s 40 0.589415 0.002321 1 Xe s - 42 -0.338503 -0.001333 1 Xe s 39 -0.274780 -0.001082 1 Xe s + 41 -0.819982 0.007671 1 Xe s 40 -0.589388 0.005514 1 Xe s + 42 0.338488 -0.003167 1 Xe s 39 0.274768 -0.002571 1 Xe s + 38 -0.087907 0.000822 1 Xe s - Vector 48 Occ=1.000000D+00 E=-7.090975D-01 - MO Center= 9.8D-15, 3.9D-14, -7.9D-15, r^2= 1.1D+00 + Vector 48 Occ=1.000000D+00 E=-7.090974D-01 + MO Center= 8.2D-14, -5.7D-14, 7.5D-15, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 0.814635 0.093866 1 Xe s 4 0.585545 0.067469 1 Xe s - 6 -0.336281 -0.038748 1 Xe s 3 -0.272976 -0.031454 1 Xe s + 5 -0.511962 -0.640566 1 Xe s 4 -0.367989 -0.460427 1 Xe s + 6 0.211337 0.264425 1 Xe s 3 0.171553 0.214648 1 Xe s + 2 -0.054886 -0.068673 1 Xe s Vector 49 Occ=1.000000D+00 E=-3.278142D-01 - MO Center= 1.6D-14, -1.8D-14, -2.6D-15, r^2= 5.4D-01 + MO Center= 4.8D-16, 7.7D-16, 4.6D-16, r^2= 7.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 54 0.302103 -0.488485 1 Xe pz 17 0.488485 0.302103 1 Xe py - 16 -0.302103 0.488485 1 Xe px 51 0.166517 -0.269250 1 Xe pz - 14 0.269250 0.166517 1 Xe py 13 -0.166517 0.269250 1 Xe px + 53 0.536193 -0.154973 1 Xe py 52 -0.154973 -0.536193 1 Xe px + 18 -0.154973 -0.536193 1 Xe pz 50 0.295546 -0.085420 1 Xe py + 49 -0.085420 -0.295546 1 Xe px 15 -0.085420 -0.295546 1 Xe pz + 54 0.147938 -0.007859 1 Xe pz 17 0.007859 0.147938 1 Xe py + 16 -0.147938 0.007859 1 Xe px 47 0.124939 -0.036110 1 Xe py Vector 50 Occ=1.000000D+00 E=-3.278142D-01 - MO Center= -1.2D-15, 1.2D-15, 3.9D-16, r^2= 2.3D-01 + MO Center= -4.8D-14, 3.8D-14, 1.1D-14, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -0.374032 -0.435872 1 Xe px 53 0.435872 -0.374032 1 Xe py - 18 -0.374032 -0.435872 1 Xe pz 49 -0.206164 -0.240250 1 Xe px - 50 0.240250 -0.206164 1 Xe py 15 -0.206164 -0.240250 1 Xe pz + 54 0.436877 -0.347358 1 Xe pz 17 0.347358 0.436877 1 Xe py + 16 -0.436877 0.347358 1 Xe px 51 0.240804 -0.191462 1 Xe pz + 14 0.191462 0.240804 1 Xe py 13 -0.240804 0.191462 1 Xe px + 53 -0.092087 0.116049 1 Xe py 18 0.116049 0.092087 1 Xe pz + 52 0.116049 0.092087 1 Xe px 48 0.101797 -0.080938 1 Xe pz Vector 51 Occ=1.000000D+00 E=-2.996398D-01 - MO Center= 9.4D-16, 2.5D-15, 6.0D-16, r^2= 2.6D-01 + MO Center= -3.0D-15, 3.4D-15, 1.9D-15, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 0.315966 0.512081 1 Xe pz 52 0.072577 -0.451731 1 Xe px - 53 0.060350 -0.388543 1 Xe py 15 0.184238 0.298591 1 Xe pz - 54 -0.264981 0.182481 1 Xe pz 49 0.042319 -0.263401 1 Xe px - 16 -0.187238 0.163357 1 Xe px 50 0.035190 -0.226557 1 Xe py - 51 -0.154509 0.106403 1 Xe pz 12 0.081475 0.132045 1 Xe pz + 17 -0.396563 0.312259 1 Xe py 18 -0.172558 0.474331 1 Xe pz + 52 0.193110 -0.409062 1 Xe px 54 -0.048094 -0.316809 1 Xe pz + 14 -0.231233 0.182076 1 Xe py 15 -0.100617 0.276579 1 Xe pz + 16 0.264165 0.079754 1 Xe px 49 0.112601 -0.238521 1 Xe px + 51 -0.028043 -0.184730 1 Xe pz 13 0.154033 0.046504 1 Xe px Vector 52 Occ=1.000000D+00 E=-2.996398D-01 - MO Center= 3.0D-15, -3.2D-16, 1.1D-15, r^2= 1.4D-01 + MO Center= -3.8D-14, 2.0D-14, -2.1D-14, r^2= 4.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 -0.580886 -0.241420 1 Xe py 52 0.508980 -0.281036 1 Xe px - 18 -0.267560 -0.299850 1 Xe pz 50 -0.338711 -0.140771 1 Xe py - 49 0.296783 -0.163870 1 Xe px 15 -0.156012 -0.174841 1 Xe pz - 47 -0.149787 -0.062253 1 Xe py 56 -0.141712 -0.058897 1 Xe py + 54 0.468977 -0.422914 1 Xe pz 16 0.362933 -0.222337 1 Xe px + 51 0.273458 -0.246598 1 Xe pz 52 -0.325487 0.020321 1 Xe px + 18 0.211679 -0.235899 1 Xe pz 13 0.211624 -0.129643 1 Xe px + 53 -0.215578 0.113808 1 Xe py 17 -0.200577 -0.106044 1 Xe py + 49 -0.189789 0.011849 1 Xe px 15 0.123428 -0.137551 1 Xe pz Vector 53 Occ=1.000000D+00 E=-2.996398D-01 - MO Center= 1.7D-15, 1.7D-15, -1.2D-15, r^2= 3.7D-01 + MO Center= -4.4D-15, -5.0D-17, -4.5D-15, r^2= 3.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 54 0.189767 -0.674838 1 Xe pz 51 0.110652 -0.393494 1 Xe pz - 16 0.112966 -0.333895 1 Xe px 17 -0.340942 -0.076800 1 Xe py - 18 0.249294 0.075414 1 Xe pz 52 -0.078393 -0.201761 1 Xe px - 53 -0.126347 -0.170901 1 Xe py 13 0.065870 -0.194692 1 Xe px - 14 -0.198801 -0.044782 1 Xe py 48 0.048933 -0.174014 1 Xe pz + 53 0.723406 0.097180 1 Xe py 50 0.421813 0.056665 1 Xe py + 52 -0.193047 0.362608 1 Xe px 18 0.095867 0.360798 1 Xe pz + 49 -0.112565 0.211434 1 Xe px 15 0.055899 0.210379 1 Xe pz + 54 0.194341 -0.006715 1 Xe pz 47 0.186538 0.025059 1 Xe py + 56 0.176481 0.023708 1 Xe py 51 0.113319 -0.003916 1 Xe pz Vector 54 Occ=1.000000D+00 E=-2.996398D-01 - MO Center= -2.6D-15, -5.5D-15, -1.9D-15, r^2= 8.7D-01 + MO Center= -2.2D-15, 2.8D-15, -1.3D-15, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.544175 -0.416388 1 Xe py 16 -0.394500 0.506359 1 Xe px - 14 -0.317305 -0.242793 1 Xe py 13 -0.230031 0.295254 1 Xe px - 11 -0.140321 -0.107370 1 Xe py 20 -0.132756 -0.101582 1 Xe py - 10 -0.101726 0.130570 1 Xe px 19 -0.096242 0.123531 1 Xe px + 16 0.249976 0.519886 1 Xe px 17 -0.336804 0.410079 1 Xe py + 52 -0.151135 0.309631 1 Xe px 13 0.145760 0.303142 1 Xe px + 18 0.112190 -0.302106 1 Xe pz 14 -0.196388 0.239115 1 Xe py + 54 -0.160103 0.183082 1 Xe pz 49 -0.088126 0.180544 1 Xe px + 15 0.065417 -0.176156 1 Xe pz 10 0.064459 0.134058 1 Xe px - Vector 55 Occ=0.000000D+00 E= 1.666682D-01 - MO Center= 7.1D-16, 4.8D-16, -5.9D-15, r^2= 1.2D-01 + Vector 55 Occ=0.000000D+00 E= 1.666683D-01 + MO Center= 5.4D-15, 1.9D-14, -3.5D-16, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 0.207829 0.750229 1 Xe pz 55 0.207829 0.750229 1 Xe px - 56 -0.750229 0.207829 1 Xe py 18 -0.179952 -0.649600 1 Xe pz - 52 -0.179952 -0.649600 1 Xe px 53 0.649600 -0.179952 1 Xe py - 15 -0.067809 -0.244780 1 Xe pz 49 -0.067809 -0.244780 1 Xe px - 50 0.244780 -0.067809 1 Xe py + 19 0.446363 0.637112 1 Xe px 20 0.637112 -0.446363 1 Xe py + 57 -0.446363 -0.637112 1 Xe pz 16 -0.386492 -0.551655 1 Xe px + 54 0.386492 0.551655 1 Xe pz 17 -0.551655 0.386492 1 Xe py + 13 -0.145636 -0.207872 1 Xe px 51 0.145636 0.207872 1 Xe pz + 14 -0.207872 0.145636 1 Xe py 10 -0.058324 -0.083248 1 Xe px - Vector 56 Occ=0.000000D+00 E= 1.666682D-01 - MO Center= 5.6D-15, -1.0D-15, -1.9D-15, r^2= 1.7D+00 + Vector 56 Occ=0.000000D+00 E= 1.666683D-01 + MO Center= 1.6D-14, -1.9D-15, -6.1D-15, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 0.772312 -0.097828 1 Xe pz 19 -0.772312 0.097828 1 Xe px - 20 0.097828 0.772312 1 Xe py 54 -0.668721 0.084707 1 Xe pz - 16 0.668721 -0.084707 1 Xe px 17 -0.084707 -0.668721 1 Xe py - 51 -0.251985 0.031919 1 Xe pz 13 0.251985 -0.031919 1 Xe px - 14 -0.031919 -0.251985 1 Xe py + 21 -0.685532 0.367692 1 Xe pz 56 -0.367692 -0.685532 1 Xe py + 55 -0.685532 0.367692 1 Xe px 18 0.593580 -0.318373 1 Xe pz + 53 0.318373 0.593580 1 Xe py 52 0.593580 -0.318373 1 Xe px + 15 0.223671 -0.119968 1 Xe pz 50 0.119968 0.223671 1 Xe py + 49 0.223671 -0.119968 1 Xe px 12 0.089575 -0.048044 1 Xe pz - Vector 57 Occ=0.000000D+00 E= 1.837772D-01 - MO Center= -3.0D-16, 9.9D-16, 1.4D-15, r^2= 6.6D-01 + Vector 57 Occ=0.000000D+00 E= 1.837774D-01 + MO Center= -4.0D-15, -7.1D-15, -1.5D-16, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 0.666426 -0.815676 1 Xe pz 54 -0.602842 0.737851 1 Xe pz - 20 -0.419247 -0.475665 1 Xe py 17 0.379246 0.430282 1 Xe py - 19 0.190761 -0.396429 1 Xe px 16 -0.172560 0.358605 1 Xe px - 51 -0.238901 0.292405 1 Xe pz 14 0.150292 0.170517 1 Xe py - 21 0.156129 -0.146823 1 Xe pz 18 -0.141233 0.132815 1 Xe pz + 20 -0.765427 0.711357 1 Xe py 17 0.692397 -0.643486 1 Xe py + 19 0.238117 0.592607 1 Xe px 16 -0.215398 -0.536066 1 Xe px + 57 -0.473240 -0.172821 1 Xe pz 54 0.428088 0.156332 1 Xe pz + 14 0.274392 -0.255008 1 Xe py 13 -0.085361 -0.212439 1 Xe px + 51 0.169648 0.061953 1 Xe pz 11 0.115027 -0.106901 1 Xe py - Vector 58 Occ=0.000000D+00 E= 1.837772D-01 - MO Center= 1.9D-15, -9.0D-16, 2.7D-16, r^2= 9.5D-01 + Vector 58 Occ=0.000000D+00 E= 1.837774D-01 + MO Center= 3.4D-15, -1.4D-15, 2.2D-14, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 55 0.182320 0.851405 1 Xe px 21 -0.573154 -0.650105 1 Xe pz - 52 -0.164925 -0.770172 1 Xe px 18 0.518469 0.588078 1 Xe pz - 56 0.201300 0.390833 1 Xe py 53 -0.182094 -0.353544 1 Xe py - 49 -0.065358 -0.305213 1 Xe px 15 0.205465 0.233051 1 Xe pz - 57 0.180900 0.168129 1 Xe pz 54 -0.163640 -0.152088 1 Xe pz + 56 -0.722383 0.548982 1 Xe py 53 0.653460 -0.496603 1 Xe py + 21 -0.726906 -0.375828 1 Xe pz 18 0.657551 0.339970 1 Xe pz + 55 0.177924 -0.346555 1 Xe px 52 -0.160948 0.313490 1 Xe px + 50 0.258961 -0.196800 1 Xe py 57 -0.241552 0.205608 1 Xe pz + 15 0.260583 0.134727 1 Xe pz 54 0.218505 -0.185991 1 Xe pz - Vector 59 Occ=0.000000D+00 E= 1.837772D-01 - MO Center= -1.2D-14, -1.3D-15, 2.2D-15, r^2= 2.3D-01 + Vector 59 Occ=0.000000D+00 E= 1.837774D-01 + MO Center= -2.0D-14, 6.8D-15, 3.3D-15, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.980140 -0.186363 1 Xe py 53 0.886624 0.168582 1 Xe py - 55 0.475173 -0.418940 1 Xe px 21 -0.288811 -0.561201 1 Xe pz - 52 -0.429837 0.378968 1 Xe px 18 0.261255 0.507656 1 Xe pz - 50 0.351362 0.066808 1 Xe py 49 -0.170341 0.150182 1 Xe px - 15 0.103533 0.201180 1 Xe pz + 55 -0.993074 -0.230925 1 Xe px 52 0.898324 0.208892 1 Xe px + 21 0.638500 -0.192339 1 Xe pz 18 -0.577580 0.173988 1 Xe pz + 56 -0.423264 0.354575 1 Xe py 53 0.382880 -0.320744 1 Xe py + 49 0.355999 0.082782 1 Xe px 15 -0.228890 0.068950 1 Xe pz + 50 0.151733 -0.127108 1 Xe py 46 0.149237 0.034703 1 Xe px - Vector 60 Occ=0.000000D+00 E= 1.837772D-01 - MO Center= 5.0D-14, -1.8D-15, -1.0D-15, r^2= 2.7D+00 + Vector 60 Occ=0.000000D+00 E= 1.837774D-01 + MO Center= -2.1D-14, 6.6D-15, 9.1D-15, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.989410 -0.123246 1 Xe px 16 -0.895009 0.111487 1 Xe px - 20 0.004511 0.878685 1 Xe py 17 -0.004081 -0.794849 1 Xe py - 13 -0.354685 0.044182 1 Xe px 14 -0.001617 -0.314993 1 Xe py - 57 0.110725 -0.118735 1 Xe pz + 57 -0.501037 0.766614 1 Xe pz 19 -0.674487 0.560048 1 Xe px + 54 0.453232 -0.693471 1 Xe pz 16 0.610134 -0.506613 1 Xe px + 51 0.179612 -0.274817 1 Xe pz 13 0.241791 -0.200767 1 Xe px + 20 0.206566 -0.173451 1 Xe py 21 0.244516 0.049128 1 Xe pz + 17 -0.186857 0.156901 1 Xe py 18 -0.221186 -0.044441 1 Xe pz Vector 61 Occ=0.000000D+00 E= 2.562860D-01 - MO Center= -4.0D-18, 3.4D-19, -2.1D-17, r^2= 1.5D-06 + MO Center= 4.1D-17, 1.9D-18, -1.0D-15, r^2= 3.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 42 -2.154308 -0.097022 1 Xe s 41 -2.085658 -0.093931 1 Xe s - 39 0.333846 0.015035 1 Xe s + 42 -2.149784 0.175336 1 Xe s 41 -2.081279 0.169748 1 Xe s + 39 0.333145 -0.027171 1 Xe s 40 -0.118093 0.009632 1 Xe s + 38 -0.035952 0.002932 1 Xe s 6 -0.024378 0.016718 1 Xe s + 5 -0.023601 0.016185 1 Xe s Vector 62 Occ=0.000000D+00 E= 2.562860D-01 - MO Center= 5.5D-15, -3.0D-15, -9.3D-15, r^2= 1.5D-01 + MO Center= -3.4D-15, -1.5D-14, -2.7D-14, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -0.492321 2.099542 1 Xe s 5 -0.476633 2.032637 1 Xe s - 3 0.076293 -0.325359 1 Xe s + 6 -1.270069 1.743342 1 Xe s 5 -1.229596 1.687789 1 Xe s + 3 0.196818 -0.270160 1 Xe s 4 -0.069768 0.095766 1 Xe s + 2 -0.021240 0.029155 1 Xe s 42 0.026973 -0.012092 1 Xe s + 41 0.026113 -0.011707 1 Xe s - Vector 63 Occ=0.000000D+00 E= 2.796789D-01 - MO Center= -2.9D-15, 3.1D-15, 2.8D-15, r^2= 6.8D-01 + Vector 63 Occ=0.000000D+00 E= 2.796790D-01 + MO Center= 2.6D-15, -8.0D-16, -3.0D-15, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -0.144367 0.467716 1 Xe d -1 36 0.289234 0.267854 1 Xe d 2 - 32 0.267854 -0.289234 1 Xe d -2 70 0.227346 -0.306927 1 Xe d 0 - 34 0.373083 0.012055 1 Xe d 0 33 0.265807 0.196906 1 Xe d -1 - 35 0.196868 -0.265807 1 Xe d 1 71 -0.178483 0.123487 1 Xe d 1 - 64 -0.048251 0.156324 1 Xe d -1 + 69 0.151689 0.519025 1 Xe d -1 36 0.473780 0.105216 1 Xe d 2 + 32 0.105216 -0.473780 1 Xe d -2 34 0.325782 -0.235902 1 Xe d 0 + 71 -0.045245 0.256906 1 Xe d 1 70 0.116187 -0.172649 1 Xe d 0 + 64 0.050699 0.173473 1 Xe d -1 33 0.149519 0.100644 1 Xe d -1 + 35 0.100598 -0.149519 1 Xe d 1 31 0.158350 0.035166 1 Xe d 2 - Vector 64 Occ=0.000000D+00 E= 2.796789D-01 - MO Center= -2.0D-15, -2.3D-16, 4.6D-16, r^2= 5.8D-01 + Vector 64 Occ=0.000000D+00 E= 2.796790D-01 + MO Center= -2.2D-15, -1.4D-15, -1.8D-16, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 36 0.084196 0.502466 1 Xe d 2 32 0.502466 -0.084196 1 Xe d -2 - 71 0.127783 0.480597 1 Xe d 1 70 -0.238117 0.210797 1 Xe d 0 - 34 -0.098940 -0.264847 1 Xe d 0 35 -0.206292 0.182555 1 Xe d 1 - 33 -0.182555 -0.206138 1 Xe d -1 31 0.028140 0.167938 1 Xe d 2 - 27 0.167938 -0.028140 1 Xe d -2 66 0.042708 0.160629 1 Xe d 1 + 70 0.534427 0.305326 1 Xe d 0 33 -0.264420 0.471445 1 Xe d -1 + 35 0.454210 0.264420 1 Xe d 1 69 0.225398 -0.099467 1 Xe d -1 + 34 -0.091323 -0.208333 1 Xe d 0 65 0.178620 0.102048 1 Xe d 0 + 28 -0.088376 0.157570 1 Xe d -1 30 0.151809 0.088376 1 Xe d 1 + 71 0.058709 0.135446 1 Xe d 1 32 -0.089952 0.040758 1 Xe d -2 - Vector 65 Occ=0.000000D+00 E= 2.796789D-01 - MO Center= -8.7D-16, 2.6D-18, 3.9D-16, r^2= 1.8D-01 + Vector 65 Occ=0.000000D+00 E= 2.796790D-01 + MO Center= 1.0D-15, 2.2D-17, 2.6D-16, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 0.663793 0.000000 1 Xe d 2 68 0.000000 0.663793 1 Xe d -2 - 33 -0.001287 0.332666 1 Xe d -1 35 -0.331128 0.001287 1 Xe d 1 - 67 0.221858 -0.000000 1 Xe d 2 63 0.000000 0.221858 1 Xe d -2 + 72 -0.663575 -0.000000 1 Xe d 2 68 -0.000000 -0.663575 1 Xe d -2 + 35 0.343796 0.006878 1 Xe d 1 33 -0.006878 -0.319779 1 Xe d -1 + 67 -0.221785 0.000000 1 Xe d 2 63 -0.000000 -0.221785 1 Xe d -2 + 30 0.114906 0.002299 1 Xe d 1 28 -0.002299 -0.106879 1 Xe d -1 + 62 0.077136 -0.000000 1 Xe d 2 58 0.000000 0.077136 1 Xe d -2 - Vector 66 Occ=0.000000D+00 E= 2.796789D-01 - MO Center= -7.5D-17, 6.1D-16, -1.9D-15, r^2= 4.9D-01 + Vector 66 Occ=0.000000D+00 E= 2.796790D-01 + MO Center= 1.7D-15, -2.2D-16, -4.4D-15, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.345420 -0.319438 1 Xe d 0 69 0.352341 0.272952 1 Xe d -1 - 70 0.214077 0.384411 1 Xe d 0 71 -0.325333 0.200942 1 Xe d 1 - 35 0.186706 0.332909 1 Xe d 1 33 -0.332909 0.184085 1 Xe d -1 - 36 -0.052381 -0.151399 1 Xe d 2 32 -0.151399 0.052381 1 Xe d -2 - 29 0.115449 -0.106765 1 Xe d 0 + 71 -0.523455 -0.277069 1 Xe d 1 34 0.464439 0.106596 1 Xe d 0 + 36 -0.242478 -0.369509 1 Xe d 2 32 -0.369509 0.242478 1 Xe d -2 + 69 0.092439 0.280977 1 Xe d -1 66 -0.174953 -0.092604 1 Xe d 1 + 29 0.155228 0.035627 1 Xe d 0 31 -0.081043 -0.123500 1 Xe d 2 + 27 -0.123500 0.081043 1 Xe d -2 70 0.095031 -0.095910 1 Xe d 0 Vector 67 Occ=0.000000D+00 E= 2.852211D-01 - MO Center= 6.1D-16, -4.4D-15, 1.3D-16, r^2= 8.9D-01 + MO Center= 9.2D-16, 4.7D-16, 1.6D-15, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 36 0.524444 -0.314844 1 Xe d 2 34 0.451482 -0.223938 1 Xe d 0 - 69 -0.234126 -0.439571 1 Xe d -1 32 0.210009 0.345537 1 Xe d -2 - 31 0.179278 -0.107627 1 Xe d 2 29 0.154336 -0.076552 1 Xe d 0 - 64 -0.080034 -0.150264 1 Xe d -1 70 0.026519 -0.153836 1 Xe d 0 + 70 0.518054 -0.306355 1 Xe d 0 35 -0.376345 0.271349 1 Xe d 1 + 36 0.298835 0.322164 1 Xe d 2 32 -0.187370 0.307748 1 Xe d -2 + 69 0.222380 0.114022 1 Xe d -1 34 -0.182053 0.151704 1 Xe d 0 + 33 -0.082400 -0.221852 1 Xe d -1 65 0.177093 -0.104726 1 Xe d 0 + 30 -0.128651 0.092759 1 Xe d 1 31 0.102155 0.110130 1 Xe d 2 Vector 68 Occ=0.000000D+00 E= 2.852211D-01 - MO Center= -5.6D-16, 1.1D-19, 2.5D-16, r^2= 1.2D-01 + MO Center= 8.3D-16, 1.8D-17, 1.6D-16, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 -0.812904 0.000000 1 Xe d 2 68 0.000181 0.546104 1 Xe d -2 - 67 -0.277886 -0.000000 1 Xe d 2 33 -0.000088 0.267468 1 Xe d -1 - 35 -0.266133 -0.000274 1 Xe d 1 63 0.000062 0.186682 1 Xe d -2 + 72 -0.812000 0.000000 1 Xe d 2 68 -0.003291 0.519206 1 Xe d -2 + 33 0.004427 0.299709 1 Xe d -1 35 -0.285879 0.002154 1 Xe d 1 + 67 -0.277577 -0.000000 1 Xe d 2 63 -0.001125 0.177487 1 Xe d -2 + 28 0.001513 0.102453 1 Xe d -1 62 0.098295 0.000000 1 Xe d 2 + 30 -0.097726 0.000736 1 Xe d 1 58 0.000398 -0.062851 1 Xe d -2 Vector 69 Occ=0.000000D+00 E= 2.852211D-01 - MO Center= -2.0D-15, -1.1D-15, 1.4D-16, r^2= 5.0D-01 + MO Center= 7.7D-16, 4.1D-16, 2.2D-16, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.324879 -0.492805 1 Xe d 0 32 -0.330772 -0.303458 1 Xe d -2 - 36 -0.201120 0.387107 1 Xe d 2 69 -0.228186 -0.289908 1 Xe d -1 - 71 0.085231 -0.340856 1 Xe d 1 70 -0.034968 0.214202 1 Xe d 0 - 33 0.211141 0.028262 1 Xe d -1 29 0.111058 -0.168462 1 Xe d 0 - 27 -0.113072 -0.103735 1 Xe d -2 + 71 -0.511764 0.296946 1 Xe d 1 69 -0.177054 -0.559174 1 Xe d -1 + 32 -0.239975 -0.423606 1 Xe d -2 33 -0.157032 -0.198138 1 Xe d -1 + 66 -0.174943 0.101509 1 Xe d 1 64 -0.060525 -0.191150 1 Xe d -1 + 70 0.179953 -0.035181 1 Xe d 0 68 0.136720 0.121200 1 Xe d -2 + 27 -0.082034 -0.144807 1 Xe d -2 35 -0.009653 -0.116409 1 Xe d 1 Vector 70 Occ=0.000000D+00 E= 2.852211D-01 - MO Center= -2.8D-15, -5.2D-15, -6.5D-16, r^2= 7.5D-01 + MO Center= 4.5D-15, -1.2D-16, 1.1D-15, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -0.106970 -0.596998 1 Xe d 0 33 -0.473882 0.023708 1 Xe d -1 - 32 -0.419513 0.015146 1 Xe d -2 71 0.232808 0.236115 1 Xe d 1 - 69 -0.262940 0.116739 1 Xe d -1 35 0.099810 0.215472 1 Xe d 1 - 36 -0.159628 0.169985 1 Xe d 2 65 -0.036567 -0.204080 1 Xe d 0 - 28 -0.161994 0.008104 1 Xe d -1 + 33 0.021359 -0.636637 1 Xe d -1 68 -0.036645 0.561877 1 Xe d -2 + 35 0.431365 0.051932 1 Xe d 1 69 -0.209501 0.174894 1 Xe d -1 + 28 0.007301 -0.217630 1 Xe d -1 34 -0.026732 -0.198724 1 Xe d 0 + 63 -0.012527 0.192074 1 Xe d -2 70 0.177771 -0.026477 1 Xe d 0 + 30 0.147459 0.017752 1 Xe d 1 71 0.144026 -0.019966 1 Xe d 1 Vector 71 Occ=0.000000D+00 E= 2.852211D-01 - MO Center= 5.8D-15, -5.8D-16, 9.1D-16, r^2= 7.7D-01 + MO Center= -3.9D-16, 3.2D-16, -1.3D-15, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.669261 -0.068807 1 Xe d 1 68 0.001142 0.574058 1 Xe d -2 - 33 0.066522 -0.490475 1 Xe d -1 30 0.228782 -0.023521 1 Xe d 1 - 63 0.000391 0.196238 1 Xe d -2 70 -0.154833 0.117198 1 Xe d 0 - 28 0.022740 -0.167666 1 Xe d -1 + 34 -0.142746 0.675659 1 Xe d 0 71 0.004789 0.461048 1 Xe d 1 + 69 0.319136 0.169618 1 Xe d -1 70 -0.147505 0.292874 1 Xe d 0 + 35 0.217327 -0.172959 1 Xe d 1 29 -0.048797 0.230970 1 Xe d 0 + 32 -0.127121 0.158636 1 Xe d -2 33 0.165223 -0.047003 1 Xe d -1 + 66 0.001637 0.157606 1 Xe d 1 68 0.003868 0.132401 1 Xe d -2 Vector 72 Occ=0.000000D+00 E= 2.852211D-01 - MO Center= -2.7D-15, -1.5D-16, 1.3D-15, r^2= 2.8D-01 + MO Center= 1.5D-15, -2.9D-17, -8.3D-16, r^2= 6.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 0.105014 -0.630860 1 Xe d 1 70 0.230014 -0.361812 1 Xe d 0 - 69 0.402454 0.141380 1 Xe d -1 32 0.342438 0.042087 1 Xe d -2 - 35 -0.089685 0.237351 1 Xe d 1 33 -0.180433 -0.175912 1 Xe d -1 - 66 0.035898 -0.215655 1 Xe d 1 34 -0.031493 -0.197805 1 Xe d 0 - 36 -0.081110 0.174219 1 Xe d 2 + 36 -0.082639 -0.659663 1 Xe d 2 32 0.484100 -0.046928 1 Xe d -2 + 70 0.345914 0.073161 1 Xe d 0 35 -0.289350 -0.023742 1 Xe d 1 + 34 -0.257867 0.092846 1 Xe d 0 71 -0.113169 0.229167 1 Xe d 1 + 31 -0.028250 -0.225501 1 Xe d 2 69 -0.121958 0.184591 1 Xe d -1 + 27 0.165486 -0.016042 1 Xe d -2 33 0.060738 -0.110077 1 Xe d -1 alpha - beta orbital overlaps @@ -679,7 +1086,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Parallel integral file used 4 records with 0 large values - Task times cpu: 2.4s wall: 2.5s + Task times cpu: 2.9s wall: 3.0s NWChem Input Module @@ -696,10 +1103,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 697 697 4264 3792 456 0 0 334 -number of processes/call 1.47e+00 1.41e+00 1.17e+00 0.00e+00 0.00e+00 -bytes total: 1.15e+07 1.06e+07 5.10e+06 0.00e+00 0.00e+00 2.67e+03 -bytes remote: 3.55e+06 3.46e+06 2.02e+05 0.00e+00 0.00e+00 0.00e+00 +calls: 697 697 4356 3816 450 0 0 336 +number of processes/call 1.48e+00 1.41e+00 1.17e+00 0.00e+00 0.00e+00 +bytes total: 1.14e+07 1.06e+07 5.04e+06 0.00e+00 0.00e+00 2.69e+03 +bytes remote: 3.59e+06 3.47e+06 2.02e+05 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 992736 bytes MA_summarize_allocated_blocks: starting scan ... @@ -710,10 +1117,10 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 51 + maximum number of blocks 20 55 current total bytes 0 0 - maximum total bytes 4372936 22512664 - maximum total K-bytes 4373 22513 + maximum total bytes 4372904 22600760 + maximum total K-bytes 4373 22601 maximum total M-bytes 5 23 @@ -751,4 +1158,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.5s wall: 2.5s + Total times cpu: 2.9s wall: 3.0s