diff --git a/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out b/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out index 5339434703..6896310be7 100644 --- a/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out +++ b/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out @@ -1,4 +1,5 @@ - argument 1 = CF3COOmWat_SMD_M062X.nw + argument 1 = ./CF3COOmWat_SMD_M062X.nw +All connections between all procs tested: SUCCESS @@ -80,31 +81,31 @@ task dft energy Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Jan 5 15:28:12 2016 + hostname = g0 + program = /dtemp/niri/exec/nwchem-7222016 + date = Fri Jul 22 18:37:33 2016 - compiled = Tue_Jan_05_10:00:26_2016 - source = /home/niri/nwchem/nwchem-trunk + compiled = Fri_Jul_22_18:17:22_2016 + source = /home/niri/nwchem/cascade/nwchem-trunk nwchem branch = Development - nwchem revision = 27715 - ga revision = 10587 - input = CF3COOmWat_SMD_M062X.nw + nwchem revision = 26854 + ga revision = 10584 + input = ./CF3COOmWat_SMD_M062X.nw prefix = CF3COOmWat_SMD_M062X. data base = ./CF3COOmWat_SMD_M062X.db status = startup - nproc = 4 - time left = -1s + nproc = 64 + time left = 2677s Memory information ------------------ - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -248,7 +249,8 @@ task dft energy library name resolved from: environment - library file name is: + library file name is: < + /home/scicons/cascade/apps/nwchem-6.6/src/basis/libraries/> @@ -443,9 +445,9 @@ task dft energy Maximum number of iterations: 30 AO basis - number of functions: 105 number of shells: 42 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -473,7 +475,7 @@ task dft energy Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -485,11 +487,11 @@ task dft energy Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess @@ -508,67 +510,57 @@ task dft energy HOMO = 0.003546 LUMO = 0.351646 - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.5 - Integral file = ./CF3COOmWat_SMD_M062X.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 122 Max. records in file = 13331 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 3.264D+05 #integrals = 1.251D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 4 moved= 71 time= 0.1 - - - Grid_pts file = ./CF3COOmWat_SMD_M062X.gridpts.0 + Grid_pts file = ./CF3COOmWat_SMD_M062X.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 71080 + Max. records in memory = 2 Max. recs in file = 15832045 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.92 4922112 + Heap Space remaining (MW): 6.79 6785842 Stack Space remaining (MW): 13.11 13106468 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -525.7229294730 -8.47D+02 2.14D-02 2.92D+00 2.6 - d= 0,ls=0.0,diis 2 -525.6265791778 9.64D-02 1.11D-02 4.79D+00 3.3 - d= 0,ls=0.0,diis 3 -526.0572324209 -4.31D-01 1.47D-03 7.26D-02 4.0 - d= 0,ls=0.0,diis 4 -526.0630612263 -5.83D-03 4.03D-04 3.87D-03 4.8 - d= 0,ls=0.0,diis 5 -526.0634354145 -3.74D-04 9.51D-05 1.89D-04 5.5 - d= 0,ls=0.0,diis 6 -526.0634557340 -2.03D-05 4.66D-05 4.14D-05 6.3 + d= 0,ls=0.0,diis 1 -525.7229560379 -8.47D+02 2.14D-02 2.92D+00 3.7 + d= 0,ls=0.0,diis 2 -525.6265974013 9.64D-02 1.11D-02 4.79D+00 3.8 + d= 0,ls=0.0,diis 3 -526.0572655051 -4.31D-01 1.47D-03 7.26D-02 3.9 + d= 0,ls=0.0,diis 4 -526.0630904971 -5.82D-03 4.03D-04 3.87D-03 3.9 + d= 0,ls=0.0,diis 5 -526.0634353220 -3.45D-04 9.62D-05 1.89D-04 4.0 + d= 0,ls=0.0,diis 6 -526.0634556226 -2.03D-05 4.76D-05 4.12D-05 4.1 Resetting Diis - d= 0,ls=0.0,diis 7 -526.0634600019 -4.27D-06 1.22D-05 1.29D-06 7.0 - d= 0,ls=0.0,diis 8 -526.0634601740 -1.72D-07 4.48D-06 1.12D-07 7.8 + d= 0,ls=0.0,diis 7 -526.0634598753 -4.25D-06 1.23D-05 1.29D-06 4.1 + d= 0,ls=0.0,diis 8 -526.0634600475 -1.72D-07 4.44D-06 1.13D-07 4.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.92 4920312 + Heap Space remaining (MW): 6.78 6784042 Stack Space remaining (MW): 13.11 13106468 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -526.1600838146 -9.66D-02 1.53D-03 7.52D-03 9.3 - d= 0,ls=0.0,diis 2 -526.1618288700 -1.75D-03 3.38D-04 2.88D-03 10.8 - d= 0,ls=0.0,diis 3 -526.1620435663 -2.15D-04 2.03D-04 6.44D-04 12.3 - d= 0,ls=0.0,diis 4 -526.1621144699 -7.09D-05 4.22D-05 2.47D-05 13.8 - d= 0,ls=0.0,diis 5 -526.1621173386 -2.87D-06 1.43D-05 5.13D-06 15.3 - d= 0,ls=0.0,diis 6 -526.1621179272 -5.89D-07 3.93D-06 1.92D-07 16.8 + d= 0,ls=0.0,diis 1 -526.1600836693 -9.66D-02 1.53D-03 7.52D-03 4.5 + d= 0,ls=0.0,diis 2 -526.1618286769 -1.75D-03 3.38D-04 2.88D-03 4.8 + d= 0,ls=0.0,diis 3 -526.1620434083 -2.15D-04 2.03D-04 6.44D-04 5.1 + d= 0,ls=0.0,diis 4 -526.1621143149 -7.09D-05 4.22D-05 2.47D-05 5.3 + d= 0,ls=0.0,diis 5 -526.1621171834 -2.87D-06 1.43D-05 5.13D-06 5.6 + d= 0,ls=0.0,diis 6 -526.1621177720 -5.89D-07 3.93D-06 1.92D-07 5.9 - Total DFT energy = -526.162117927182 - One electron energy = -1389.713843071380 - Coulomb energy = 591.284072019414 - Exchange-Corr. energy = -59.548382302272 + Total DFT energy = -526.162117772003 + One electron energy = -1389.713842117409 + Coulomb energy = 591.284071075603 + Exchange-Corr. energy = -59.548382049692 Nuclear repulsion energy = 321.409208802575 - Numeric. integr. density = 55.999997583865 + COSMO energy = 10.406826516920 - Total iterative time = 16.3s + Numeric. integr. density = 55.999997583750 + + Total iterative time = 2.3s COSMO-SMD solvation results @@ -576,32 +568,69 @@ File balance: exchanges= 4 moved= 71 time= 0.1 Reference for the SMD model: Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - internal energy in gas = -526.0634601740 - internal energy in solvent = -526.0611137428 - delta internal energy = 0.0023464312 ( 1.47 kcal/mol) - total free energy in solvent = -526.1708114768 - polarization energy contribution = -0.1096977340 ( -68.84 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -526.1621179272 - G(SMD-CDS) energy contribution = 0.0086935496 ( 5.46 kcal/mol) - 1 M fixed-concentration free energy of solvation = -0.0986577531 ( -61.91 kcal/mol) + internal energy in gas = -526.063460047508 + internal energy in solvent = -526.061113583133 + delta internal energy = 0.002346464375 ( 1.47 kcal/mol) + total free energy in solvent = -526.170811321617 + polarization energy contribution = -0.109697738484 ( -68.84 kcal/mol) + total free energy in solvent including G(SMD-CDS) = -526.162117772003 + G(SMD-CDS) energy contribution = 0.008693549614 ( 5.46 kcal/mol) + 1 M fixed-concentration free energy of solvation = -0.098657724495 ( -61.91 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ + Vector 1 Occ=2.000000D+00 E=-2.527180D+01 + MO Center= 1.1D+00, -1.0D+00, -6.1D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.981868 6 F s 61 -0.155835 5 F s + + Vector 2 Occ=2.000000D+00 E=-2.527178D+01 + MO Center= 1.1D+00, 1.0D+00, -6.1D-01, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.981873 5 F s 76 0.155872 6 F s + + Vector 3 Occ=2.000000D+00 E=-2.527105D+01 + MO Center= 9.9D-01, -1.1D-03, 1.3D+00, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.994133 7 F s + + Vector 4 Occ=2.000000D+00 E=-1.959880D+01 + MO Center= -1.5D+00, 4.6D-01, -6.6D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.830722 3 O s 46 -0.545897 4 O s + + Vector 5 Occ=2.000000D+00 E=-1.959878D+01 + MO Center= -1.5D+00, -4.6D-01, -6.6D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.830725 4 O s 31 0.545902 3 O s + + Vector 6 Occ=2.000000D+00 E=-1.077675D+01 + MO Center= 5.1D-01, -3.5D-08, -1.2D-02, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994304 1 C s 2 0.039323 1 C s + Vector 7 Occ=2.000000D+00 E=-1.065962D+01 MO Center= -1.1D+00, -5.6D-09, -3.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.994080 2 C s + 16 0.994080 2 C s 17 0.040423 2 C s Vector 8 Occ=2.000000D+00 E=-1.432753D+00 MO Center= 9.5D-01, -2.7D-04, -1.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.268484 5 F s 77 0.268628 6 F s - 92 0.258619 7 F s 66 0.254273 5 F s - 81 0.254391 6 F s 96 0.247206 7 F s - 2 0.183925 1 C s + 62 0.268483 5 F s 77 0.268628 6 F s + 92 0.258618 7 F s 66 0.254274 5 F s + 81 0.254393 6 F s 96 0.247207 7 F s + 2 0.183925 1 C s 61 -0.120571 5 F s + 76 -0.120634 6 F s 91 -0.116432 7 F s Vector 9 Occ=2.000000D+00 E=-1.344031D+00 MO Center= 1.0D+00, -4.7D-03, -5.4D-01, r^2= 1.4D+00 @@ -610,32 +639,38 @@ File balance: exchanges= 4 moved= 71 time= 0.1 77 -0.368272 6 F s 62 0.366259 5 F s 81 -0.341229 6 F s 66 0.339405 5 F s 76 0.162104 6 F s 61 -0.161223 5 F s + 4 0.133399 1 C py 79 -0.036536 6 F py + 64 -0.036321 5 F py 11 0.032922 1 C dxy Vector 10 Occ=2.000000D+00 E=-1.341831D+00 MO Center= 9.6D-01, 5.0D-03, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.429573 7 F s 96 0.395226 7 F s + 92 0.429573 7 F s 96 0.395225 7 F s 62 -0.210360 5 F s 77 -0.206629 6 F s - 66 -0.192006 5 F s 81 -0.188537 6 F s - 91 -0.188693 7 F s + 66 -0.192006 5 F s 81 -0.188536 6 F s + 91 -0.188693 7 F s 5 0.130485 1 C pz + 61 0.092224 5 F s 76 0.090580 6 F s Vector 11 Occ=2.000000D+00 E=-1.162495D+00 MO Center= -1.4D+00, -3.9D-05, -1.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.282044 3 O s 47 0.282045 4 O s - 36 0.278286 3 O s 51 0.278275 4 O s - 17 0.267595 2 C s + 36 0.278285 3 O s 51 0.278274 4 O s + 17 0.267595 2 C s 16 -0.139349 2 C s + 31 -0.131062 3 O s 46 -0.131062 4 O s + 34 -0.099089 3 O py 49 0.099097 4 O py Vector 12 Occ=2.000000D+00 E=-1.077060D+00 MO Center= -1.4D+00, -1.9D-05, -1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.356856 3 O s 51 -0.356854 4 O s + 36 0.356855 3 O s 51 -0.356854 4 O s 32 0.323105 3 O s 47 -0.323097 4 O s 19 0.266882 2 C py 31 -0.151444 3 O s - 46 0.151441 4 O s + 46 0.151441 4 O s 34 -0.079363 3 O py + 49 -0.079369 4 O py 33 0.046300 3 O px Vector 13 Occ=2.000000D+00 E=-8.075563D-01 MO Center= 5.4D-01, -8.6D-05, -3.6D-03, r^2= 2.2D+00 @@ -643,7 +678,7 @@ File balance: exchanges= 4 moved= 71 time= 0.1 ----- ------------ --------------- ----- ------------ --------------- 2 0.361684 1 C s 95 -0.184845 7 F pz 66 -0.174225 5 F s 81 -0.174246 6 F s - 96 -0.172281 7 F s 6 0.164187 1 C s + 96 -0.172281 7 F s 6 0.164186 1 C s 18 0.163273 2 C px 64 -0.159286 5 F py 79 0.159156 6 F py 1 -0.151876 1 C s @@ -653,7 +688,9 @@ File balance: exchanges= 4 moved= 71 time= 0.1 ----- ------------ --------------- ----- ------------ --------------- 3 0.335293 1 C px 95 -0.198651 7 F pz 64 -0.191274 5 F py 79 0.191170 6 F py - 18 -0.177622 2 C px + 18 -0.177622 2 C px 17 -0.143667 2 C s + 36 0.133917 3 O s 51 0.133964 4 O s + 93 0.127753 7 F px 99 -0.123053 7 F pz Vector 15 Occ=2.000000D+00 E=-6.605183D-01 MO Center= 9.2D-01, -2.8D-03, 2.8D-01, r^2= 1.9D+00 @@ -661,8 +698,9 @@ File balance: exchanges= 4 moved= 71 time= 0.1 ----- ------------ --------------- ----- ------------ --------------- 95 -0.336880 7 F pz 5 0.328411 1 C pz 79 -0.237819 6 F py 64 0.235846 5 F py - 96 -0.216052 7 F s 99 -0.201237 7 F pz - 93 -0.175222 7 F px + 96 -0.216051 7 F s 99 -0.201237 7 F pz + 93 -0.175222 7 F px 83 -0.147800 6 F py + 68 0.146631 5 F py 65 0.104955 5 F pz Vector 16 Occ=2.000000D+00 E=-6.594453D-01 MO Center= 9.5D-01, 2.7D-03, -2.7D-01, r^2= 1.9D+00 @@ -674,11 +712,11 @@ File balance: exchanges= 4 moved= 71 time= 0.1 66 -0.182123 5 F s 81 0.181179 6 F s 63 -0.177867 5 F px 78 0.177067 6 F px - Vector 17 Occ=2.000000D+00 E=-5.691444D-01 + Vector 17 Occ=2.000000D+00 E=-5.691445D-01 MO Center= -9.2D-01, 9.2D-05, -9.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.293977 3 O s 51 0.294044 4 O s + 36 0.293978 3 O s 51 0.294045 4 O s 34 0.277338 3 O py 49 -0.277339 4 O py 17 -0.260431 2 C s 21 -0.237549 2 C s 63 -0.198422 5 F px 78 -0.198385 6 F px @@ -689,9 +727,10 @@ File balance: exchanges= 4 moved= 71 time= 0.1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.372764 7 F py 78 -0.312883 6 F px - 63 0.310274 5 F px 98 0.258420 7 F py + 63 0.310273 5 F px 98 0.258420 7 F py 82 -0.228710 6 F px 67 0.226834 5 F px - 65 0.171206 5 F pz 80 -0.166638 6 F pz + 65 0.171207 5 F pz 80 -0.166638 6 F pz + 23 -0.116986 2 C py 69 0.116777 5 F pz Vector 19 Occ=2.000000D+00 E=-5.461476D-01 MO Center= 8.9D-01, -1.3D-03, 1.6D-01, r^2= 2.2D+00 @@ -700,7 +739,8 @@ File balance: exchanges= 4 moved= 71 time= 0.1 93 0.411253 7 F px 97 0.296955 7 F px 80 0.269258 6 F pz 65 0.266694 5 F pz 84 0.189872 6 F pz 69 0.188147 5 F pz - 63 -0.152103 5 F px + 63 -0.152104 5 F px 78 -0.146998 6 F px + 79 -0.146142 6 F py 64 0.143633 5 F py Vector 20 Occ=2.000000D+00 E=-5.084150D-01 MO Center= 6.5D-01, -3.0D-03, 2.3D-01, r^2= 2.6D+00 @@ -710,25 +750,26 @@ File balance: exchanges= 4 moved= 71 time= 0.1 80 0.302641 6 F pz 99 0.262676 7 F pz 93 -0.238909 7 F px 69 0.205619 5 F pz 84 0.206286 6 F pz 97 -0.160226 7 F px + 20 0.141699 2 C pz 35 0.119473 3 O pz Vector 21 Occ=2.000000D+00 E=-5.076750D-01 MO Center= 2.4D-01, 2.8D-03, -1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.315160 5 F py 79 0.314479 6 F py - 94 0.241805 7 F py 68 0.223041 5 F py - 83 0.222422 6 F py 19 0.187206 2 C py - 63 -0.179597 5 F px 78 0.178428 6 F px - 98 0.158718 7 F py + 64 0.315161 5 F py 79 0.314479 6 F py + 94 0.241805 7 F py 68 0.223042 5 F py + 83 0.222422 6 F py 19 0.187205 2 C py + 63 -0.179598 5 F px 78 0.178428 6 F px + 98 0.158718 7 F py 34 -0.145395 3 O py Vector 22 Occ=2.000000D+00 E=-4.977749D-01 MO Center= -7.3D-01, -5.2D-05, -1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.305598 2 C py 34 -0.266485 3 O py + 19 0.305598 2 C py 34 -0.266486 3 O py 49 -0.265562 4 O py 78 -0.205836 6 F px - 63 0.204579 5 F px 36 -0.187003 3 O s - 51 0.186468 4 O s 64 -0.168656 5 F py + 63 0.204578 5 F px 36 -0.187002 3 O s + 51 0.186467 4 O s 64 -0.168655 5 F py 79 -0.168697 6 F py 33 0.167763 3 O px Vector 23 Occ=2.000000D+00 E=-4.954186D-01 @@ -749,140 +790,818 @@ File balance: exchanges= 4 moved= 71 time= 0.1 80 0.347386 6 F pz 98 0.292615 7 F py 69 -0.242706 5 F pz 84 0.242376 6 F pz 64 -0.187301 5 F py 79 -0.187886 6 F py + 68 -0.131555 5 F py 83 -0.131965 6 F py Vector 25 Occ=2.000000D+00 E=-4.753074D-01 MO Center= -8.7D-01, -5.2D-05, 5.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.332983 2 C pz 35 0.300002 3 O pz - 50 0.299973 4 O pz 93 0.218254 7 F px + 50 0.299973 4 O pz 93 0.218253 7 F px 39 0.197542 3 O pz 54 0.197511 4 O pz 24 0.170224 2 C pz 97 0.153268 7 F px + 63 -0.125407 5 F px 78 -0.125673 6 F px Vector 26 Occ=2.000000D+00 E=-3.365599D-01 MO Center= -1.5D+00, 1.9D-04, -1.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.350288 3 O px 48 -0.350221 4 O px - 37 0.266215 3 O px 52 -0.266181 4 O px + 37 0.266215 3 O px 52 -0.266182 4 O px 34 0.262779 3 O py 49 0.262699 4 O py 38 0.205063 3 O py 53 0.205004 4 O py + 35 0.127333 3 O pz 50 -0.127341 4 O pz Vector 27 Occ=2.000000D+00 E=-3.327876D-01 MO Center= -1.5D+00, -5.3D-05, -2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.426095 3 O pz 50 -0.426110 4 O pz + 35 0.426095 3 O pz 50 -0.426111 4 O pz 39 0.350240 3 O pz 54 -0.350252 4 O pz + 33 -0.097578 3 O px 48 0.097532 4 O px + 34 -0.091459 3 O py 49 -0.091439 4 O py + 29 0.080976 2 C dyz 38 -0.076047 3 O py - Vector 28 Occ=2.000000D+00 E=-3.221544D-01 + Vector 28 Occ=2.000000D+00 E=-3.221543D-01 MO Center= -1.0D+00, -2.8D-04, -5.8D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.387171 3 O px 48 0.387290 4 O px - 6 -0.321684 1 C s 37 0.309024 3 O px + 6 -0.321681 1 C s 37 0.309025 3 O px 52 0.309116 4 O px 3 0.299549 1 C px + 18 -0.148046 2 C px 2 -0.142365 1 C s + 93 -0.132941 7 F px 21 -0.127500 2 C s - Vector 29 Occ=0.000000D+00 E= 7.757010D-02 + Vector 29 Occ=0.000000D+00 E= 7.757009D-02 MO Center= -8.8D-01, 1.2D-05, -4.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.467040 2 C pz 24 0.459237 2 C pz 39 -0.359326 3 O pz 54 -0.359326 4 O pz 9 0.357401 1 C pz 35 -0.308985 3 O pz - 50 -0.308953 4 O pz 96 -0.276988 7 F s - 5 0.211844 1 C pz + 50 -0.308953 4 O pz 96 -0.276987 7 F s + 5 0.211844 1 C pz 99 0.135524 7 F pz Vector 30 Occ=0.000000D+00 E= 2.265797D-01 MO Center= 3.4D-01, -2.4D-05, -5.4D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.789458 1 C py 4 0.631841 1 C py - 23 0.539047 2 C py 66 -0.480315 5 F s - 81 0.479712 6 F s 36 -0.417107 3 O s - 51 0.416279 4 O s 67 0.208974 5 F px + 8 0.789458 1 C py 4 0.631840 1 C py + 23 0.539048 2 C py 66 -0.480316 5 F s + 81 0.479713 6 F s 36 -0.417107 3 O s + 51 0.416280 4 O s 67 0.208974 5 F px 82 -0.208856 6 F px 69 -0.204056 5 F pz - Vector 31 Occ=0.000000D+00 E= 2.748518D-01 + Vector 31 Occ=0.000000D+00 E= 2.748517D-01 MO Center= 1.6D-01, 7.0D-05, 5.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.023266 1 C pz 96 -0.716270 7 F s - 5 0.646711 1 C pz 24 -0.504283 2 C pz - 99 0.371862 7 F pz 20 -0.360725 2 C pz - 6 0.352125 1 C s 81 0.252367 6 F s - 66 0.250997 5 F s 21 -0.243697 2 C s + 9 1.023267 1 C pz 96 -0.716270 7 F s + 5 0.646711 1 C pz 24 -0.504284 2 C pz + 99 0.371861 7 F pz 20 -0.360725 2 C pz + 6 0.352125 1 C s 81 0.252369 6 F s + 66 0.250998 5 F s 21 -0.243703 2 C s Vector 32 Occ=0.000000D+00 E= 2.868836D-01 MO Center= 2.3D-01, 9.8D-05, -8.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.741137 2 C s 6 1.682085 1 C s - 36 0.560042 3 O s 51 0.560424 4 O s - 66 -0.456857 5 F s 81 -0.457090 6 F s - 2 0.446006 1 C s 96 -0.421415 7 F s - 38 -0.327732 3 O py 53 0.327861 4 O py + 21 -1.741129 2 C s 6 1.682090 1 C s + 36 0.560036 3 O s 51 0.560418 4 O s + 66 -0.456860 5 F s 81 -0.457092 6 F s + 2 0.446006 1 C s 96 -0.421420 7 F s + 38 -0.327729 3 O py 53 0.327858 4 O py - Vector 33 Occ=0.000000D+00 E= 2.972672D-01 + Vector 33 Occ=0.000000D+00 E= 2.972675D-01 MO Center= -9.0D-02, -1.8D-04, 1.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.618043 2 C s 7 1.037004 1 C px - 36 -0.870312 3 O s 51 -0.870803 4 O s - 3 0.551846 1 C px 38 0.536729 3 O py - 53 -0.536883 4 O py 66 -0.360603 5 F s - 81 -0.360864 6 F s 68 0.249960 5 F py + 21 2.618038 2 C s 7 1.037009 1 C px + 36 -0.870304 3 O s 51 -0.870795 4 O s + 3 0.551848 1 C px 38 0.536725 3 O py + 53 -0.536879 4 O py 66 -0.360603 5 F s + 81 -0.360864 6 F s 68 0.249959 5 F py - Vector 34 Occ=0.000000D+00 E= 3.650784D-01 + Vector 34 Occ=0.000000D+00 E= 3.650786D-01 MO Center= -1.0D+00, 2.4D-05, -3.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.000080 2 C px 6 -1.471938 1 C s - 7 1.223261 1 C px 36 0.749363 3 O s - 51 0.748442 4 O s 38 -0.533617 3 O py - 53 0.533342 4 O py 18 0.510796 2 C px - 3 0.315894 1 C px 37 -0.258880 3 O px + 22 2.000082 2 C px 6 -1.471939 1 C s + 7 1.223259 1 C px 36 0.749364 3 O s + 51 0.748443 4 O s 38 -0.533619 3 O py + 53 0.533344 4 O py 18 0.510795 2 C px + 3 0.315890 1 C px 37 -0.258880 3 O px - Vector 35 Occ=0.000000D+00 E= 5.029201D-01 + Vector 35 Occ=0.000000D+00 E= 5.029203D-01 MO Center= -7.3D-01, 2.0D-04, -9.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.633510 2 C py 36 -2.231132 3 O s - 51 2.231417 4 O s 8 -0.987548 1 C py - 38 0.716246 3 O py 53 0.716500 4 O py - 37 -0.618892 3 O px 52 0.618891 4 O px + 23 3.633506 2 C py 36 -2.231128 3 O s + 51 2.231413 4 O s 8 -0.987547 1 C py + 38 0.716245 3 O py 53 0.716499 4 O py + 37 -0.618891 3 O px 52 0.618891 4 O px 4 -0.496722 1 C py 66 0.428673 5 F s Vector 36 Occ=0.000000D+00 E= 5.340523D-01 MO Center= 1.2D+00, 5.5D-05, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.191789 1 C px 21 1.487306 2 C s - 22 1.134886 2 C px 2 -0.704472 1 C s - 3 -0.626490 1 C px 66 -0.543580 5 F s - 81 -0.543631 6 F s 6 0.495838 1 C s - 96 -0.424686 7 F s 18 -0.325729 2 C px + 7 2.191788 1 C px 21 1.487305 2 C s + 22 1.134883 2 C px 2 -0.704471 1 C s + 3 -0.626491 1 C px 66 -0.543583 5 F s + 81 -0.543635 6 F s 6 0.495840 1 C s + 96 -0.424678 7 F s 18 -0.325729 2 C px - Vector 37 Occ=0.000000D+00 E= 5.677553D-01 + Vector 37 Occ=0.000000D+00 E= 5.677552D-01 MO Center= -2.0D-02, 1.6D-04, -9.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.354866 1 C pz 5 -0.722779 1 C pz - 96 -0.619951 7 F s 20 -0.591905 2 C pz + 9 1.354867 1 C pz 5 -0.722780 1 C pz + 96 -0.619953 7 F s 20 -0.591905 2 C pz 24 0.371217 2 C pz 66 0.236636 5 F s - 81 0.237368 6 F s 95 -0.204170 7 F pz - 99 0.156554 7 F pz + 81 0.237367 6 F s 95 -0.204170 7 F pz + 99 0.156555 7 F pz 6 0.147009 1 C s - Vector 38 Occ=0.000000D+00 E= 6.248300D-01 + Vector 38 Occ=0.000000D+00 E= 6.248297D-01 MO Center= 3.8D-01, -2.1D-03, 1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.650869 1 C py 23 -2.268082 2 C py - 36 1.369235 3 O s 51 -1.369218 4 O s - 66 -0.951844 5 F s 81 0.951518 6 F s - 4 -0.708456 1 C py 38 -0.408907 3 O py + 8 2.650873 1 C py 23 -2.268088 2 C py + 36 1.369239 3 O s 51 -1.369222 4 O s + 66 -0.951849 5 F s 81 0.951523 6 F s + 4 -0.708457 1 C py 38 -0.408908 3 O py 53 -0.408941 4 O py 37 0.307381 3 O px + Vector 39 Occ=0.000000D+00 E= 6.382735D-01 + MO Center= -1.4D+00, 1.2D-03, -1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.286609 1 C s 22 -1.700014 2 C px + 18 0.696323 2 C px 7 -0.664750 1 C px + 2 -0.637507 1 C s 17 -0.637241 2 C s + 21 -0.517928 2 C s 96 -0.442331 7 F s + 24 -0.387317 2 C pz 9 0.366274 1 C pz + + Vector 40 Occ=0.000000D+00 E= 6.688632D-01 + MO Center= -7.4D-01, 1.6D-04, 4.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.739032 1 C pz 24 -1.595457 2 C pz + 96 -0.856894 7 F s 20 0.738026 2 C pz + 5 -0.435709 1 C pz 66 0.344524 5 F s + 81 0.345831 6 F s 21 -0.300641 2 C s + 22 0.265544 2 C px 17 0.242388 2 C s + + Vector 41 Occ=0.000000D+00 E= 7.439010D-01 + MO Center= -3.5D-01, -4.1D-04, 4.7D-03, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.109262 2 C px 7 -0.807028 1 C px + 17 -0.566421 2 C s 3 0.520232 1 C px + 96 0.501200 7 F s 66 0.462620 5 F s + 81 0.463502 6 F s 18 -0.459924 2 C px + 6 -0.379321 1 C s 2 -0.365627 1 C s + + Vector 42 Occ=0.000000D+00 E= 7.516843D-01 + MO Center= -1.1D+00, 1.2D-04, -4.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.806982 2 C py 19 -1.054755 2 C py + 8 -0.914502 1 C py 36 -0.723693 3 O s + 51 0.724473 4 O s 66 0.377706 5 F s + 81 -0.376729 6 F s 26 -0.275098 2 C dxy + 34 -0.235778 3 O py 49 -0.235609 4 O py + + Vector 43 Occ=0.000000D+00 E= 9.008364D-01 + MO Center= -8.5D-01, 1.5D-03, -9.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 4.865856 2 C s 6 -4.095587 1 C s + 22 1.928508 2 C px 7 1.859269 1 C px + 2 0.998575 1 C s 36 -0.879347 3 O s + 51 -0.879896 4 O s 17 -0.814361 2 C s + 38 0.755992 3 O py 53 -0.755068 4 O py + + Vector 44 Occ=0.000000D+00 E= 9.198341D-01 + MO Center= -1.3D+00, -1.8D-03, -2.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.420300 2 C s 6 -1.991507 1 C s + 17 -1.067031 2 C s 22 1.000844 2 C px + 36 -0.936414 3 O s 51 -0.936914 4 O s + 7 0.907021 1 C px 38 -0.549622 3 O py + 53 0.550715 4 O py 96 0.470992 7 F s + + Vector 45 Occ=0.000000D+00 E= 9.534924D-01 + MO Center= -1.3D+00, 9.7D-04, 4.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.681728 3 O s 51 -0.679127 4 O s + 38 0.582373 3 O py 53 0.582529 4 O py + 23 -0.489257 2 C py 34 -0.384114 3 O py + 49 -0.384090 4 O py 26 -0.350507 2 C dxy + 8 0.338933 1 C py 33 0.332171 3 O px + + Vector 46 Occ=0.000000D+00 E= 1.020864D+00 + MO Center= -1.3D+00, 2.2D-04, -2.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.724273 3 O pz 54 -0.724173 4 O pz + 35 -0.632314 3 O pz 50 0.632140 4 O pz + 66 -0.598074 5 F s 81 0.598711 6 F s + 23 0.381956 2 C py 62 0.323466 5 F s + 77 -0.323665 6 F s 36 -0.233827 3 O s + + Vector 47 Occ=0.000000D+00 E= 1.082615D+00 + MO Center= -2.8D-01, 3.5D-03, 4.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.255093 1 C s 96 1.207553 7 F s + 21 -1.001469 2 C s 7 -0.780344 1 C px + 92 -0.715709 7 F s 37 -0.624129 3 O px + 52 -0.620326 4 O px 2 -0.476255 1 C s + 17 0.457660 2 C s 99 0.422737 7 F pz + + Vector 48 Occ=0.000000D+00 E= 1.100902D+00 + MO Center= -1.3D+00, -3.8D-03, 1.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.662608 4 O px 37 0.659128 3 O px + 23 -0.539897 2 C py 38 0.496861 3 O py + 53 0.497044 4 O py 33 -0.469806 3 O px + 48 0.471913 4 O px 34 -0.339597 3 O py + 49 -0.340117 4 O py 26 -0.249504 2 C dxy + + Vector 49 Occ=0.000000D+00 E= 1.116823D+00 + MO Center= -6.2D-01, -6.1D-04, 1.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.770337 3 O pz 54 0.770619 4 O pz + 96 0.766557 7 F s 24 -0.641149 2 C pz + 66 -0.581512 5 F s 81 -0.582316 6 F s + 35 -0.540948 3 O pz 50 -0.541157 4 O pz + 92 -0.406201 7 F s 12 0.292615 1 C dxz + + Vector 50 Occ=0.000000D+00 E= 1.156792D+00 + MO Center= 9.1D-01, -2.0D-03, -5.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.383312 5 F s 81 -1.386356 6 F s + 62 -0.726867 5 F s 77 0.728457 6 F s + 75 -0.388591 5 F dzz 90 0.389251 6 F dzz + 69 -0.380701 5 F pz 84 0.381244 6 F pz + 83 0.366422 6 F py 14 -0.363864 1 C dyz + + Vector 51 Occ=0.000000D+00 E= 1.188428D+00 + MO Center= 1.8D-01, 8.9D-04, 4.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.577348 7 F s 24 0.728625 2 C pz + 66 -0.728054 5 F s 81 -0.725929 6 F s + 92 -0.722441 7 F s 9 -0.582361 1 C pz + 22 -0.523605 2 C px 39 -0.516201 3 O pz + 54 -0.515760 4 O pz 99 0.437557 7 F pz + + Vector 52 Occ=0.000000D+00 E= 1.213452D+00 + MO Center= -5.0D-02, 8.5D-04, -2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.031970 2 C px 6 1.023227 1 C s + 21 -0.776022 2 C s 24 -0.686285 2 C pz + 96 -0.526342 7 F s 9 0.501278 1 C pz + 37 0.498926 3 O px 52 0.499048 4 O px + 39 0.461911 3 O pz 54 0.461588 4 O pz + + Vector 53 Occ=0.000000D+00 E= 1.243578D+00 + MO Center= 7.2D-01, 5.7D-05, -1.7D-03, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.266847 2 C s 6 -1.033207 1 C s + 2 0.742066 1 C s 36 -0.688575 3 O s + 51 -0.689880 4 O s 66 0.691207 5 F s + 81 0.690933 6 F s 96 0.679336 7 F s + 99 0.531151 7 F pz 68 0.435322 5 F py + + Vector 54 Occ=0.000000D+00 E= 1.369302D+00 + MO Center= 3.6D-01, 5.6D-04, -3.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.068506 1 C py 23 -0.932848 2 C py + 66 -0.786265 5 F s 81 0.785572 6 F s + 67 -0.530502 5 F px 82 0.530185 6 F px + 63 0.492520 5 F px 78 -0.492227 6 F px + 98 -0.359820 7 F py 37 -0.349006 3 O px + + Vector 55 Occ=0.000000D+00 E= 1.411617D+00 + MO Center= 9.1D-01, -3.8D-04, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.811837 3 O s 51 0.810766 4 O s + 23 0.774308 2 C py 98 0.752877 7 F py + 94 -0.571066 7 F py 69 -0.514616 5 F pz + 84 0.514165 6 F pz 65 0.418831 5 F pz + 80 -0.418468 6 F pz 8 -0.354821 1 C py + + Vector 56 Occ=0.000000D+00 E= 1.418230D+00 + MO Center= 7.3D-01, -1.1D-03, 6.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.771850 7 F px 22 0.663229 2 C px + 36 0.583081 3 O s 51 0.581985 4 O s + 93 -0.562404 7 F px 12 -0.511507 1 C dxz + 6 -0.426856 1 C s 102 0.362085 7 F dxz + 27 0.336178 2 C dxz 38 -0.285604 3 O py + + Vector 57 Occ=0.000000D+00 E= 1.453368D+00 + MO Center= 6.8D-01, -6.1D-04, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.701431 1 C dyz 11 0.665850 1 C dxy + 104 -0.622683 7 F dyz 66 0.469860 5 F s + 81 -0.469389 6 F s 8 -0.345734 1 C py + 23 0.346653 2 C py 98 -0.287068 7 F py + 71 -0.282928 5 F dxy 86 -0.283203 6 F dxy + + Vector 58 Occ=0.000000D+00 E= 1.458687D+00 + MO Center= 8.4D-01, 1.7D-03, -3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.020810 3 O s 51 1.020376 4 O s + 21 -0.830802 2 C s 69 -0.607465 5 F pz + 84 -0.606507 6 F pz 22 0.597149 2 C px + 9 0.573483 1 C pz 38 -0.388386 3 O py + 53 0.388852 4 O py 65 0.376314 5 F pz + + Vector 59 Occ=0.000000D+00 E= 1.462482D+00 + MO Center= 8.5D-01, -2.6D-03, -9.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.927817 1 C py 98 -0.694613 7 F py + 23 -0.661496 2 C py 68 -0.528435 5 F py + 83 -0.530070 6 F py 94 0.433834 7 F py + 51 -0.395160 4 O s 36 0.390733 3 O s + 82 -0.341815 6 F px 64 0.338097 5 F py + + Vector 60 Occ=0.000000D+00 E= 1.475387D+00 + MO Center= 7.3D-01, 2.9D-03, -3.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.617007 2 C s 36 -0.964025 3 O s + 51 -0.964742 4 O s 7 0.879566 1 C px + 6 -0.672142 1 C s 67 -0.606634 5 F px + 82 -0.605097 6 F px 96 0.534175 7 F s + 97 -0.421404 7 F px 63 0.366853 5 F px + + Vector 61 Occ=0.000000D+00 E= 1.501689D+00 + MO Center= -1.0D+00, -4.3D-04, -4.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.967527 2 C dyz 44 -0.519903 3 O dyz + 59 -0.519371 4 O dyz 66 -0.463038 5 F s + 81 0.459604 6 F s 42 0.403295 3 O dxz + 57 -0.402616 4 O dxz 68 0.254762 5 F py + 83 0.255447 6 F py 62 0.212263 5 F s + + Vector 62 Occ=0.000000D+00 E= 1.502362D+00 + MO Center= -5.6D-01, 3.8D-04, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.560676 3 O s 51 2.558407 4 O s + 22 2.299000 2 C px 6 -1.432693 1 C s + 21 -1.161700 2 C s 38 -1.053810 3 O py + 53 1.052689 4 O py 7 0.930460 1 C px + 32 -0.820284 3 O s 47 -0.819249 4 O s + + Vector 63 Occ=0.000000D+00 E= 1.653185D+00 + MO Center= 9.1D-03, -1.9D-04, 2.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.957233 1 C px 96 -0.954928 7 F s + 6 -0.590767 1 C s 66 0.535784 5 F s + 81 0.536774 6 F s 67 -0.507510 5 F px + 82 -0.507460 6 F px 92 0.418122 7 F s + 27 0.404132 2 C dxz 99 0.382396 7 F pz + + Vector 64 Occ=0.000000D+00 E= 1.695757D+00 + MO Center= -4.5D-01, -1.7D-03, 6.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.906193 3 O s 51 0.865114 4 O s + 27 -0.816189 2 C dxz 21 -0.796014 2 C s + 42 -0.475894 3 O dxz 57 -0.476039 4 O dxz + 9 0.469721 1 C pz 7 0.415700 1 C px + 24 -0.406278 2 C pz 6 -0.398171 1 C s + + Vector 65 Occ=0.000000D+00 E= 1.699692D+00 + MO Center= 6.5D-01, 1.8D-03, 1.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 -1.504825 6 F s 66 1.493597 5 F s + 51 -0.972053 4 O s 101 0.945781 7 F dxy + 36 0.934892 3 O s 77 0.683835 6 F s + 62 -0.680216 5 F s 23 -0.666111 2 C py + 8 -0.599717 1 C py 72 0.485644 5 F dxz + + Vector 66 Occ=0.000000D+00 E= 1.758430D+00 + MO Center= -5.4D-01, -5.7D-05, -2.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.166659 2 C py 36 -3.120675 3 O s + 51 3.122284 4 O s 8 -1.203154 1 C py + 66 1.054163 5 F s 81 -1.055166 6 F s + 32 0.755856 3 O s 47 -0.756374 4 O s + 38 0.637564 3 O py 53 0.638381 4 O py + + Vector 67 Occ=0.000000D+00 E= 1.779807D+00 + MO Center= 8.0D-02, -3.0D-04, -1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.968523 2 C s 36 -1.772025 3 O s + 51 -1.770858 4 O s 96 -1.182595 7 F s + 22 -0.670394 2 C px 38 0.608750 3 O py + 53 -0.608799 4 O py 32 0.580754 3 O s + 47 0.580739 4 O s 92 0.551425 7 F s + + Vector 68 Occ=0.000000D+00 E= 1.822423D+00 + MO Center= -7.4D-01, 4.2D-04, -1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.079777 3 O s 51 -2.077918 4 O s + 23 -1.879174 2 C py 32 -0.697054 3 O s + 47 0.696426 4 O s 38 -0.596392 3 O py + 53 -0.595863 4 O py 8 0.553267 1 C py + 40 -0.462853 3 O dxx 55 0.462542 4 O dxx + + Vector 69 Occ=0.000000D+00 E= 1.882878D+00 + MO Center= -1.3D+00, -2.5D-04, -6.1D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.955169 3 O dxz 57 -0.955617 4 O dxz + 44 0.646926 3 O dyz 59 0.646672 4 O dyz + 72 0.328343 5 F dxz 87 -0.328319 6 F dxz + 66 -0.258006 5 F s 81 0.258034 6 F s + 36 -0.197309 3 O s 51 0.197536 4 O s + + Vector 70 Occ=0.000000D+00 E= 1.908722D+00 + MO Center= 6.4D-01, 6.3D-04, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.671389 5 F dxy 86 0.671961 6 F dxy + 101 -0.674348 7 F dxy 72 0.639933 5 F dxz + 87 -0.639062 6 F dxz 36 0.453385 3 O s + 51 -0.452088 4 O s 23 -0.437869 2 C py + 66 -0.307092 5 F s 81 0.306347 6 F s + + Vector 71 Occ=0.000000D+00 E= 1.919418D+00 + MO Center= -1.1D-01, 1.3D-03, 3.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.659649 3 O dxz 57 -0.658170 4 O dxz + 7 0.650185 1 C px 66 -0.591562 5 F s + 81 -0.589474 6 F s 103 -0.499283 7 F dyy + 102 -0.490594 7 F dxz 100 0.404760 7 F dxx + 17 0.315771 2 C s 22 -0.312175 2 C px + + Vector 72 Occ=0.000000D+00 E= 1.920650D+00 + MO Center= -4.7D-01, -1.2D-03, -2.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.597303 3 O dxy 56 0.596666 4 O dxy + 74 -0.438451 5 F dyz 89 -0.437781 6 F dyz + 60 0.365086 4 O dzz 45 -0.362843 3 O dzz + 71 -0.319392 5 F dxy 86 -0.314023 6 F dxy + 85 -0.292977 6 F dxx 26 -0.290557 2 C dxy + + Vector 73 Occ=0.000000D+00 E= 1.923556D+00 + MO Center= 8.6D-01, -7.4D-04, -1.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.564129 5 F dxz 87 0.564422 6 F dxz + 6 0.530724 1 C s 102 0.508359 7 F dxz + 74 -0.473635 5 F dyz 89 0.474938 6 F dyz + 70 0.432470 5 F dxx 85 0.432939 6 F dxx + 22 -0.423620 2 C px 103 0.398961 7 F dyy + + Vector 74 Occ=0.000000D+00 E= 1.965340D+00 + MO Center= -3.5D-01, 1.2D-04, 2.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.933525 7 F s 9 -1.124451 1 C pz + 6 -0.954901 1 C s 27 0.691773 2 C dxz + 42 -0.596611 3 O dxz 57 -0.596277 4 O dxz + 7 -0.574495 1 C px 24 0.537709 2 C pz + 92 -0.530004 7 F s 100 -0.521722 7 F dxx + + Vector 75 Occ=0.000000D+00 E= 1.992864D+00 + MO Center= -3.5D-01, 1.0D-03, 6.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.724192 2 C s 6 -0.619271 1 C s + 36 -0.607917 3 O s 7 0.602898 1 C px + 51 -0.603770 4 O s 40 0.460550 3 O dxx + 55 0.459914 4 O dxx 17 -0.401406 2 C s + 100 -0.382920 7 F dxx 70 -0.324021 5 F dxx + + Vector 76 Occ=0.000000D+00 E= 2.043263D+00 + MO Center= 5.9D-01, -1.1D-03, 7.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 1.363271 6 F s 66 1.353410 5 F s + 96 -1.329534 7 F s 9 1.196037 1 C pz + 92 0.620739 7 F s 102 0.575371 7 F dxz + 7 -0.570681 1 C px 77 -0.541931 6 F s + 62 -0.537473 5 F s 42 -0.463765 3 O dxz + + Vector 77 Occ=0.000000D+00 E= 2.047123D+00 + MO Center= 5.1D-01, 1.2D-03, 8.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 2.025322 2 C py 36 -2.004777 3 O s + 51 2.008002 4 O s 66 -0.866048 5 F s + 81 0.851941 6 F s 101 0.714610 7 F dxy + 71 0.623647 5 F dxy 86 0.621540 6 F dxy + 104 -0.618313 7 F dyz 26 -0.538882 2 C dxy + + Vector 78 Occ=0.000000D+00 E= 2.099602D+00 + MO Center= 3.0D-01, -1.3D-03, -3.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 2.902456 2 C py 36 -2.486339 3 O s + 51 2.485199 4 O s 8 -1.061430 1 C py + 66 0.810502 5 F s 81 -0.808698 6 F s + 74 0.635136 5 F dyz 89 0.635034 6 F dyz + 11 0.590962 1 C dxy 32 0.527501 3 O s + + Vector 79 Occ=0.000000D+00 E= 2.112078D+00 + MO Center= -5.2D-01, 6.0D-04, 4.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.193523 1 C px 22 1.861500 2 C px + 21 1.807061 2 C s 6 -1.705487 1 C s + 41 0.757200 3 O dxy 56 -0.756675 4 O dxy + 81 -0.619533 6 F s 66 -0.614074 5 F s + 102 0.545648 7 F dxz 10 -0.441267 1 C dxx + + Vector 80 Occ=0.000000D+00 E= 2.147605D+00 + MO Center= 9.7D-01, 1.6D-03, 1.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 1.051540 7 F dyz 23 0.913378 2 C py + 36 -0.796144 3 O s 51 0.797055 4 O s + 75 0.443597 5 F dzz 90 -0.442595 6 F dzz + 73 -0.408696 5 F dyy 88 0.409303 6 F dyy + 74 -0.378738 5 F dyz 89 -0.374084 6 F dyz + + Vector 81 Occ=0.000000D+00 E= 2.150010D+00 + MO Center= 5.1D-01, -1.5D-03, 1.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.212462 1 C pz 96 -0.828315 7 F s + 6 -0.795098 1 C s 66 0.776914 5 F s + 81 0.776150 6 F s 12 0.700047 1 C dxz + 21 0.632923 2 C s 22 0.469685 2 C px + 15 0.402389 1 C dzz 13 -0.381035 1 C dyy + + Vector 82 Occ=0.000000D+00 E= 2.169680D+00 + MO Center= 3.4D-01, -6.4D-04, -5.7D-04, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -2.304214 2 C py 8 2.225515 1 C py + 36 1.664391 3 O s 51 -1.664227 4 O s + 66 -1.552278 5 F s 81 1.553631 6 F s + 14 -0.945245 1 C dyz 11 0.761899 1 C dxy + 98 -0.521584 7 F py 101 -0.428429 7 F dxy + + Vector 83 Occ=0.000000D+00 E= 2.292899D+00 + MO Center= -6.6D-01, -2.4D-04, 9.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.001789 7 F s 44 0.985901 3 O dyz + 59 -0.986008 4 O dyz 9 -0.738698 1 C pz + 6 -0.673632 1 C s 12 0.612578 1 C dxz + 102 0.538549 7 F dxz 24 0.525751 2 C pz + 21 0.508895 2 C s 92 -0.444531 7 F s + + Vector 84 Occ=0.000000D+00 E= 2.311481D+00 + MO Center= -1.6D-02, 1.3D-03, 8.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.044413 7 F s 7 -1.790739 1 C px + 21 -1.629567 2 C s 66 1.417444 5 F s + 81 1.406855 6 F s 6 -1.091356 1 C s + 30 0.792024 2 C dzz 92 -0.753930 7 F s + 22 -0.729745 2 C px 2 0.686654 1 C s + + Vector 85 Occ=0.000000D+00 E= 2.338682D+00 + MO Center= 2.9D-01, 1.7D-03, -7.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.554074 1 C py 66 -1.508069 5 F s + 81 1.503879 6 F s 11 -0.633441 1 C dxy + 62 0.571942 5 F s 77 -0.570520 6 F s + 98 -0.548784 7 F py 101 0.489781 7 F dxy + 73 0.486660 5 F dyy 51 0.483551 4 O s + + Vector 86 Occ=0.000000D+00 E= 2.372608D+00 + MO Center= 2.8D-01, -2.5D-03, -2.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.250686 1 C s 21 -3.345152 2 C s + 66 -1.901109 5 F s 81 -1.908958 6 F s + 22 -1.666695 2 C px 2 -1.571740 1 C s + 7 -1.282129 1 C px 96 -0.900452 7 F s + 74 -0.712557 5 F dyz 89 0.714855 6 F dyz + + Vector 87 Occ=0.000000D+00 E= 2.519681D+00 + MO Center= -3.4D-01, 4.3D-04, -2.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.414195 7 F s 27 1.139699 2 C dxz + 9 -0.977166 1 C pz 6 -0.748338 1 C s + 44 -0.715396 3 O dyz 59 0.714595 4 O dyz + 92 -0.652250 7 F s 21 0.491147 2 C s + 66 -0.477069 5 F s 81 -0.479219 6 F s + + Vector 88 Occ=0.000000D+00 E= 2.659072D+00 + MO Center= 7.0D-02, -3.4D-04, 1.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.770960 1 C py 23 -1.659939 2 C py + 66 -1.500040 5 F s 81 1.498258 6 F s + 36 1.169035 3 O s 51 -1.168668 4 O s + 26 -0.957828 2 C dxy 104 0.893150 7 F dyz + 14 0.816998 1 C dyz 62 0.579357 5 F s + + Vector 89 Occ=0.000000D+00 E= 2.768379D+00 + MO Center= 4.2D-01, 6.2D-07, -7.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.636437 1 C s 66 -1.337284 5 F s + 81 -1.336306 6 F s 96 -1.269249 7 F s + 22 -1.022641 2 C px 7 0.932550 1 C px + 10 0.655224 1 C dxx 99 0.552680 7 F pz + 71 0.539283 5 F dxy 86 -0.538836 6 F dxy + + Vector 90 Occ=0.000000D+00 E= 2.771432D+00 + MO Center= 5.1D-01, -1.1D-03, 2.7D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.448976 1 C dxz 96 -1.025582 7 F s + 6 0.749918 1 C s 9 0.656436 1 C pz + 15 -0.521178 1 C dzz 27 0.516495 2 C dxz + 102 0.498302 7 F dxz 100 0.441886 7 F dxx + 13 0.416364 1 C dyy 73 0.405851 5 F dyy + + Vector 91 Occ=0.000000D+00 E= 2.792521D+00 + MO Center= -1.1D+00, 8.2D-04, -4.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.806672 2 C dyz 44 1.020028 3 O dyz + 59 1.016695 4 O dyz 42 -0.606606 3 O dxz + 57 0.607676 4 O dxz 81 -0.376966 6 F s + 66 0.372481 5 F s 26 0.358030 2 C dxy + 8 -0.292569 1 C py 4 -0.274259 1 C py + + Vector 92 Occ=0.000000D+00 E= 2.919998D+00 + MO Center= -9.7D-01, -7.5D-04, 1.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817955 3 O s 51 -1.819213 4 O s + 23 -1.203779 2 C py 19 -1.135729 2 C py + 41 -0.992191 3 O dxy 56 -0.992367 4 O dxy + 38 -0.842586 3 O py 53 -0.843535 4 O py + 14 -0.723074 1 C dyz 32 -0.719131 3 O s + + Vector 93 Occ=0.000000D+00 E= 2.953241D+00 + MO Center= -9.1D-01, 1.0D-03, -2.7D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.939610 2 C s 36 -1.873980 3 O s + 51 -1.870902 4 O s 17 1.292966 2 C s + 38 1.147501 3 O py 53 -1.146190 4 O py + 6 -1.005259 1 C s 43 -0.818103 3 O dyy + 58 -0.817386 4 O dyy 22 -0.789591 2 C px + + Vector 94 Occ=0.000000D+00 E= 3.014841D+00 + MO Center= -3.8D-01, 2.1D-03, -9.4D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.461850 2 C dxy 36 1.374887 3 O s + 51 -1.371786 4 O s 14 1.202981 1 C dyz + 23 -1.163349 2 C py 19 -0.933092 2 C py + 38 -0.695204 3 O py 43 0.691600 3 O dyy + 53 -0.693276 4 O py 58 -0.690387 4 O dyy + + Vector 95 Occ=0.000000D+00 E= 3.044674D+00 + MO Center= 3.5D-01, -1.9D-03, -1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.864342 1 C s 66 -1.434265 5 F s + 81 -1.434304 6 F s 96 -1.040103 7 F s + 17 0.894205 2 C s 51 -0.840121 4 O s + 36 -0.831877 3 O s 22 -0.737452 2 C px + 71 -0.726530 5 F dxy 86 0.727104 6 F dxy + + Vector 96 Occ=0.000000D+00 E= 3.083381D+00 + MO Center= 5.9D-01, -7.8D-04, 4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.360338 7 F s 99 -1.098646 7 F pz + 102 1.052735 7 F dxz 5 -0.967848 1 C pz + 15 -0.940875 1 C dzz 105 0.938630 7 F dzz + 12 -0.897114 1 C dxz 92 -0.790974 7 F s + 9 -0.630749 1 C pz 13 0.519038 1 C dyy + + Vector 97 Occ=0.000000D+00 E= 3.167263D+00 + MO Center= 3.3D-01, -6.3D-04, -2.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.552567 1 C dxy 26 1.144415 2 C dxy + 14 -1.038933 1 C dyz 8 1.000117 1 C py + 66 -0.985055 5 F s 81 0.987016 6 F s + 4 0.839575 1 C py 74 0.729471 5 F dyz + 89 0.732367 6 F dyz 68 0.659226 5 F py + + Vector 98 Occ=0.000000D+00 E= 3.184229D+00 + MO Center= -7.8D-01, 8.2D-04, -1.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.277067 2 C s 41 1.158379 3 O dxy + 56 -1.158788 4 O dxy 28 1.084922 2 C dyy + 25 -0.962050 2 C dxx 17 0.820925 2 C s + 6 -0.803274 1 C s 13 -0.600043 1 C dyy + 36 -0.592896 3 O s 51 -0.591807 4 O s + + Vector 99 Occ=0.000000D+00 E= 3.853629D+00 + MO Center= -1.2D+00, 4.7D-04, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.789748 3 O s 51 3.787231 4 O s + 96 -2.161406 7 F s 22 1.753398 2 C px + 21 -1.686426 2 C s 6 -1.343405 1 C s + 40 -1.274699 3 O dxx 55 -1.274118 4 O dxx + 45 -1.173858 3 O dzz 60 -1.173176 4 O dzz + + Vector 100 Occ=0.000000D+00 E= 4.189640D+00 + MO Center= -4.0D-01, -9.0D-06, -3.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.988529 2 C s 2 1.903108 1 C s + 28 -1.904255 2 C dyy 15 -1.397718 1 C dzz + 13 -1.363596 1 C dyy 30 -1.238364 2 C dzz + 25 -1.210919 2 C dxx 96 1.184558 7 F s + 10 -1.064712 1 C dxx 51 0.989406 4 O s + + Vector 101 Occ=0.000000D+00 E= 4.318290D+00 + MO Center= -7.7D-01, 2.3D-04, -7.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 6.139858 3 O s 51 -6.137901 4 O s + 23 -4.003878 2 C py 66 3.593279 5 F s + 81 -3.593165 6 F s 45 -1.357095 3 O dzz + 60 1.356653 4 O dzz 38 -1.220365 3 O py + 53 -1.219662 4 O py 40 -1.163705 3 O dxx + + Vector 102 Occ=0.000000D+00 E= 4.484905D+00 + MO Center= 2.8D-01, -4.6D-01, -2.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 7.372452 6 F s 51 -4.467483 4 O s + 66 -4.025812 5 F s 23 -3.337577 2 C py + 36 3.301268 3 O s 96 -3.165735 7 F s + 8 2.568604 1 C py 85 -2.145539 6 F dxx + 90 -1.965464 6 F dzz 88 -1.896545 6 F dyy + + Vector 103 Occ=0.000000D+00 E= 4.485675D+00 + MO Center= 3.0D-01, 4.6D-01, 7.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 6.204554 5 F s 96 -5.225997 7 F s + 36 -3.304637 3 O s 23 2.015525 2 C py + 70 -1.834090 5 F dxx 21 1.742227 2 C s + 73 -1.682833 5 F dyy 75 -1.670248 5 F dzz + 103 1.616339 7 F dyy 8 -1.556518 1 C py + + Vector 104 Occ=0.000000D+00 E= 4.669144D+00 + MO Center= 1.2D-01, 2.3D-04, 2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 5.433686 7 F s 36 2.510609 3 O s + 51 2.506822 4 O s 66 -2.094539 5 F s + 81 -2.063915 6 F s 6 -1.776313 1 C s + 105 -1.562603 7 F dzz 2 -1.536551 1 C s + 100 -1.541209 7 F dxx 103 -1.498726 7 F dyy + + Vector 105 Occ=0.000000D+00 E= 5.310421D+00 + MO Center= 1.0D+00, 2.6D-04, -5.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -8.978403 5 F s 81 -8.975081 6 F s + 6 8.329070 1 C s 96 -8.211944 7 F s + 62 2.322864 5 F s 77 2.322156 6 F s + 75 2.140311 5 F dzz 90 2.139151 6 F dzz + 70 2.110250 5 F dxx 85 2.109352 6 F dxx + center of mass -------------- @@ -905,30 +1624,15 @@ File balance: exchanges= 4 moved= 71 time= 0.1 1 0 1 0 0.000078 0.000272 0.000272 -0.000467 1 0 0 1 -0.048410 -0.024201 -0.024201 -0.000008 - 2 2 0 0 -37.930847 -154.348327 -154.348327 270.765807 + 2 2 0 0 -37.930846 -154.348327 -154.348327 270.765807 2 1 1 0 -0.000161 0.000099 0.000099 -0.000359 - 2 1 0 1 0.017475 0.008731 0.008731 0.000013 - 2 0 2 0 -34.794873 -93.173449 -93.173449 151.552025 - 2 0 1 1 0.000143 0.000057 0.000057 0.000028 - 2 0 0 2 -27.765452 -51.704935 -51.704935 75.644419 + 2 1 0 1 0.017476 0.008731 0.008731 0.000013 + 2 0 2 0 -34.794875 -93.173450 -93.173450 151.552025 + 2 0 1 1 0.000143 0.000058 0.000058 0.000028 + 2 0 0 2 -27.765452 -51.704936 -51.704936 75.644419 ------------------------------------------------------------- -EAF file 0: "./CF3COOmWat_SMD_M062X.aoints.0" size=8388608 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 16 1 0 15 15 - data(b): 8.39e+06 5.24e+05 0.00e+00 7.86e+06 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 288 records with 0 large values - - - Task times cpu: 16.9s wall: 18.5s + Task times cpu: 3.8s wall: 5.1s NWChem Input Module @@ -945,25 +1649,31 @@ rate(mb/s): 0.00e+00 0.00e+00 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 274 274 1.42e+04 1722 7065 0 0 2518 -number of processes/call 1.10e+00 1.34e+00 1.06e+00 0.00e+00 0.00e+00 -bytes total: 4.94e+07 8.41e+06 2.51e+07 0.00e+00 0.00e+00 2.01e+04 -bytes remote: 1.90e+07 2.30e+06 8.61e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1126800 bytes +calls: 287 287 1237 458 535 0 0 318 +number of processes/call 1.41e+01 5.36e+00 1.45e+01 0.00e+00 0.00e+00 +bytes total: 2.85e+07 3.03e+06 1.33e+07 0.00e+00 0.00e+00 2.54e+03 +bytes remote: 2.74e+07 2.66e+06 1.29e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 88568 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 84, address 0xc11ecb0: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xc11ed40 + index for client space: 6699049 + total number of bytes: 50331800 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 + current number of blocks 1 0 maximum number of blocks 25 51 - current total bytes 0 0 - maximum total bytes 65494648 22514632 - maximum total K-bytes 65495 22515 - maximum total M-bytes 66 23 + current total bytes 50331800 0 + maximum total bytes 50585120 22514648 + maximum total K-bytes 50586 22515 + maximum total M-bytes 51 23 CITATION @@ -1000,4 +1710,4 @@ 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: 16.9s wall: 18.7s + Total times cpu: 5.9s wall: 23.0s