diff --git a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw new file mode 100644 index 0000000000..b3a0057dc2 --- /dev/null +++ b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw @@ -0,0 +1,185 @@ +echo + +start cs-ano-uncontr + +memory 1000 mb + +geometry noautoz units angstrom +#symmetry c1 +Cs 0. 0. 0. +end + +BASIS "ao basis" spherical PRINT +#BASIS "ao basis" PRINT +#BASIS SET: ANO-RCC uncontracted +Cs s + 136692484062.5 1.0 +Cs s + 27338496812.5 1.0 +Cs s + 5467699362.5 1.0 +Cs s + 1093539872.5 1.0 +Cs s + 218707974.5 1.0 +Cs S + 43741594.90000000 1.0 +Cs S + 7873687.340000000 1.0 +Cs S + 1852155.650000000 1.0 +Cs S + 504542.0300000000 1.0 +Cs S + 154191.0730000000 1.0 +Cs S + 51638.8627000000 1.0 +Cs S + 18660.0284000000 1.0 +Cs S + 7177.3364500000 1.0 +Cs S + 2902.8896800000 1.0 +Cs S + 1224.0901400000 1.0 +Cs S + 534.8832310000 1.0 +Cs S + 238.9463360000 1.0 +Cs S + 109.9785530000 1.0 +Cs S + 52.3596680000 1.0 +Cs S + 25.3350581000 1.0 +Cs S + 12.4425921000 1.0 +Cs S + 6.0722568400 1.0 +Cs S + 2.8975966000 1.0 +Cs S + 1.3348902800 1.0 +Cs S + 0.5521165600 1.0 +Cs S + 0.2176292000 1.0 +Cs S + 0.0870516800 1.0 +Cs S + 0.0348206700 1.0 +Cs S + 0.0139282700 1.0 +Cs S + 0.0055713100 1.0 +Cs S + 0.0022285200 1.0 +Cs P + 3127489.240000000 1.0 +Cs P + 459367.4460000000 1.0 +Cs P + 96636.8075000000 1.0 +Cs P + 25325.1102000000 1.0 +Cs P + 7898.0076800000 1.0 +Cs P + 2836.5943600000 1.0 +Cs P + 1135.9387900000 1.0 +Cs P + 493.7239040000 1.0 +Cs P + 227.9532660000 1.0 +Cs P + 109.8964270000 1.0 +Cs P + 54.4932110000 1.0 +Cs P + 26.8611892000 1.0 +Cs P + 13.5790489000 1.0 +Cs P + 6.8978050400 1.0 +Cs P + 3.3595628400 1.0 +Cs P + 1.6047221200 1.0 +Cs P + 0.6473823600 1.0 +Cs P + 0.2589529400 1.0 +Cs P + 0.1035811800 1.0 +Cs P + 0.0414324700 1.0 +Cs P + 0.0165729900 1.0 +Cs P + 0.0066291900 1.0 +Cs D + 2902.8896800000 1.0 +Cs D + 1224.0901400000 1.0 +Cs D + 534.8832310000 1.0 +Cs D + 238.9463360000 1.0 +Cs D + 109.9785530000 1.0 +Cs D + 52.3596680000 1.0 +Cs D + 25.3350581000 1.0 +Cs D + 12.4425921000 1.0 +Cs D + 6.0722568400 1.0 +Cs D + 2.8975966000 1.0 +Cs D + 1.3348902800 1.0 +Cs D + 0.5521165600 1.0 +Cs D + 0.1932408000 1.0 +Cs D + 0.0676342800 1.0 +Cs D + 0.0270537100 1.0 +Cs F + 1.3321720000 1.0 +Cs F + 0.5328690000 1.0 +Cs F + 0.2131470000 1.0 +Cs F + 0.0852590000 1.0 +Cs G + 1.6652000000 1.0000000 +Cs G + 0.2664000000 1.0000000 +end + +#set int:cando_txs f +set dft:no_prune T +set dft:job_grid_acc 1d-20 +set dft:tol_rho 1d-30 + +dft + odft + mult 2 + direct + convergence energy 1e-10 + xc hfexch + grid lebedev Cs 950 10 +end + +relativistic + zora off + zora:cutoff 1d-30 + modelpotential 1 +end + +task dft diff --git a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out new file mode 100644 index 0000000000..f7c7fa81f1 --- /dev/null +++ b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out @@ -0,0 +1,5172 @@ + argument 1 = cs-ano-uncontr.nw + + + +============================== echo of input deck ============================== +echo + +start cs-ano-uncontr + +memory 1000 mb + +geometry noautoz units angstrom +#symmetry c1 +Cs 0. 0. 0. +end + +BASIS "ao basis" spherical PRINT +#BASIS "ao basis" PRINT +#BASIS SET: ANO-RCC uncontracted +Cs s + 136692484062.5 1.0 +Cs s + 27338496812.5 1.0 +Cs s + 5467699362.5 1.0 +Cs s + 1093539872.5 1.0 +Cs s + 218707974.5 1.0 +Cs S + 43741594.90000000 1.0 +Cs S + 7873687.340000000 1.0 +Cs S + 1852155.650000000 1.0 +Cs S + 504542.0300000000 1.0 +Cs S + 154191.0730000000 1.0 +Cs S + 51638.8627000000 1.0 +Cs S + 18660.0284000000 1.0 +Cs S + 7177.3364500000 1.0 +Cs S + 2902.8896800000 1.0 +Cs S + 1224.0901400000 1.0 +Cs S + 534.8832310000 1.0 +Cs S + 238.9463360000 1.0 +Cs S + 109.9785530000 1.0 +Cs S + 52.3596680000 1.0 +Cs S + 25.3350581000 1.0 +Cs S + 12.4425921000 1.0 +Cs S + 6.0722568400 1.0 +Cs S + 2.8975966000 1.0 +Cs S + 1.3348902800 1.0 +Cs S + 0.5521165600 1.0 +Cs S + 0.2176292000 1.0 +Cs S + 0.0870516800 1.0 +Cs S + 0.0348206700 1.0 +Cs S + 0.0139282700 1.0 +Cs S + 0.0055713100 1.0 +Cs S + 0.0022285200 1.0 +Cs P + 3127489.240000000 1.0 +Cs P + 459367.4460000000 1.0 +Cs P + 96636.8075000000 1.0 +Cs P + 25325.1102000000 1.0 +Cs P + 7898.0076800000 1.0 +Cs P + 2836.5943600000 1.0 +Cs P + 1135.9387900000 1.0 +Cs P + 493.7239040000 1.0 +Cs P + 227.9532660000 1.0 +Cs P + 109.8964270000 1.0 +Cs P + 54.4932110000 1.0 +Cs P + 26.8611892000 1.0 +Cs P + 13.5790489000 1.0 +Cs P + 6.8978050400 1.0 +Cs P + 3.3595628400 1.0 +Cs P + 1.6047221200 1.0 +Cs P + 0.6473823600 1.0 +Cs P + 0.2589529400 1.0 +Cs P + 0.1035811800 1.0 +Cs P + 0.0414324700 1.0 +Cs P + 0.0165729900 1.0 +Cs P + 0.0066291900 1.0 +Cs D + 2902.8896800000 1.0 +Cs D + 1224.0901400000 1.0 +Cs D + 534.8832310000 1.0 +Cs D + 238.9463360000 1.0 +Cs D + 109.9785530000 1.0 +Cs D + 52.3596680000 1.0 +Cs D + 25.3350581000 1.0 +Cs D + 12.4425921000 1.0 +Cs D + 6.0722568400 1.0 +Cs D + 2.8975966000 1.0 +Cs D + 1.3348902800 1.0 +Cs D + 0.5521165600 1.0 +Cs D + 0.1932408000 1.0 +Cs D + 0.0676342800 1.0 +Cs D + 0.0270537100 1.0 +Cs F + 1.3321720000 1.0 +Cs F + 0.5328690000 1.0 +Cs F + 0.2131470000 1.0 +Cs F + 0.0852590000 1.0 +Cs G + 1.6652000000 1.0000000 +Cs G + 0.2664000000 1.0000000 +end + +#set int:cando_txs f +set dft:no_prune T +set dft:job_grid_acc 1d-20 +set dft:tol_rho 1d-30 + +dft + odft + mult 2 + direct + convergence energy 1e-10 + xc hfexch + grid lebedev Cs 950 10 +end + +relativistic + zora off + zora:cutoff 1d-30 + modelpotential 1 +end + +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = kohn + program = ../../../bin/LINUX64/nwchem + date = Mon Oct 24 15:20:42 2016 + + compiled = Mon_Oct_24_15:16:02_2016 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 28547 + ga revision = 10719 + input = cs-ano-uncontr.nw + prefix = cs-ano-uncontr. + data base = ./cs-ano-uncontr.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 32768000 doubles = 250.0 Mbytes + stack = 32767997 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071997 doubles = 1000.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Cs 55.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Cs 132.905100 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + Cs 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (spherical) + ----- + Cs (Caesium) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.36692484E+11 1.000000 + + 2 S 2.73384968E+10 1.000000 + + 3 S 5.46769936E+09 1.000000 + + 4 S 1.09353987E+09 1.000000 + + 5 S 2.18707974E+08 1.000000 + + 6 S 4.37415949E+07 1.000000 + + 7 S 7.87368734E+06 1.000000 + + 8 S 1.85215565E+06 1.000000 + + 9 S 5.04542030E+05 1.000000 + + 10 S 1.54191073E+05 1.000000 + + 11 S 5.16388627E+04 1.000000 + + 12 S 1.86600284E+04 1.000000 + + 13 S 7.17733645E+03 1.000000 + + 14 S 2.90288968E+03 1.000000 + + 15 S 1.22409014E+03 1.000000 + + 16 S 5.34883231E+02 1.000000 + + 17 S 2.38946336E+02 1.000000 + + 18 S 1.09978553E+02 1.000000 + + 19 S 5.23596680E+01 1.000000 + + 20 S 2.53350581E+01 1.000000 + + 21 S 1.24425921E+01 1.000000 + + 22 S 6.07225684E+00 1.000000 + + 23 S 2.89759660E+00 1.000000 + + 24 S 1.33489028E+00 1.000000 + + 25 S 5.52116560E-01 1.000000 + + 26 S 2.17629200E-01 1.000000 + + 27 S 8.70516800E-02 1.000000 + + 28 S 3.48206700E-02 1.000000 + + 29 S 1.39282700E-02 1.000000 + + 30 S 5.57131000E-03 1.000000 + + 31 S 2.22852000E-03 1.000000 + + 32 P 3.12748924E+06 1.000000 + + 33 P 4.59367446E+05 1.000000 + + 34 P 9.66368075E+04 1.000000 + + 35 P 2.53251102E+04 1.000000 + + 36 P 7.89800768E+03 1.000000 + + 37 P 2.83659436E+03 1.000000 + + 38 P 1.13593879E+03 1.000000 + + 39 P 4.93723904E+02 1.000000 + + 40 P 2.27953266E+02 1.000000 + + 41 P 1.09896427E+02 1.000000 + + 42 P 5.44932110E+01 1.000000 + + 43 P 2.68611892E+01 1.000000 + + 44 P 1.35790489E+01 1.000000 + + 45 P 6.89780504E+00 1.000000 + + 46 P 3.35956284E+00 1.000000 + + 47 P 1.60472212E+00 1.000000 + + 48 P 6.47382360E-01 1.000000 + + 49 P 2.58952940E-01 1.000000 + + 50 P 1.03581180E-01 1.000000 + + 51 P 4.14324700E-02 1.000000 + + 52 P 1.65729900E-02 1.000000 + + 53 P 6.62919000E-03 1.000000 + + 54 D 2.90288968E+03 1.000000 + + 55 D 1.22409014E+03 1.000000 + + 56 D 5.34883231E+02 1.000000 + + 57 D 2.38946336E+02 1.000000 + + 58 D 1.09978553E+02 1.000000 + + 59 D 5.23596680E+01 1.000000 + + 60 D 2.53350581E+01 1.000000 + + 61 D 1.24425921E+01 1.000000 + + 62 D 6.07225684E+00 1.000000 + + 63 D 2.89759660E+00 1.000000 + + 64 D 1.33489028E+00 1.000000 + + 65 D 5.52116560E-01 1.000000 + + 66 D 1.93240800E-01 1.000000 + + 67 D 6.76342800E-02 1.000000 + + 68 D 2.70537100E-02 1.000000 + + 69 F 1.33217200E+00 1.000000 + + 70 F 5.32869000E-01 1.000000 + + 71 F 2.13147000E-01 1.000000 + + 72 F 8.52590000E-02 1.000000 + + 73 G 1.66520000E+00 1.000000 + + 74 G 2.66400000E-01 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Cs user specified 74 218 31s22p15d4f2g + + + xc_inp: hfexch multiplicative factor not found. + + 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.4c + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Cs user specified 74 218 31s22p15d4f2g + + + Caching 1-el integrals + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 55 + Alpha electrons : 28 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 218 + number of shells: 74 + Convergence on energy requested: 1.00D-10 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-30 + AO Gaussian exp screening on grid/accAOfunc: 23 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-11 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7553.93062061 + + Read atomic ZORA corrections from ./cs-ano-uncontr.zora_sf + + dft_zora_read: failed to open./cs-ano-uncontr.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + + Grid_pts file = ./cs-ano-uncontr.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 24 Max. recs in file = 1096418 + + Grid integrated density: 55.000000000000 + Requested integration accuracy: 0.10E-19 + + Wrote atomic ZORA corrections to ./cs-ano-uncontr.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7553.93062061 + + Non-variational initial energy + ------------------------------ + + Total energy = -7553.894963 + 1-e energy = -10356.411595 + 2-e energy = 2802.516633 + HOMO = -0.053378 + LUMO = 0.004560 + + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 32.46 32462080 + Stack Space remaining (MW): 32.67 32671068 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7845.2994543231 -7.85D+03 5.15D-03 2.84D+06 12.8 + 4.97D-03 2.84D+06 + d= 0,ls=0.0,diis 2 -7908.4819978439 -6.32D+01 1.18D-03 2.07D+01 15.6 + 9.97D-04 2.07D+01 + d= 0,ls=0.0,diis 3 -7908.6139894558 -1.32D-01 9.06D-04 1.09D+00 18.5 + 7.95D-04 1.09D+00 + d= 0,ls=0.0,diis 4 -7908.6411682829 -2.72D-02 2.75D-04 3.86D-02 21.3 + 1.82D-04 3.84D-02 + d= 0,ls=0.0,diis 5 -7908.6431113999 -1.94D-03 1.37D-04 2.30D-04 25.7 + 2.79D-05 2.27D-04 + d= 0,ls=0.0,diis 6 -7908.6431509105 -3.95D-05 1.07D-04 3.09D-06 30.1 + 3.90D-06 2.99D-07 + Resetting Diis + d= 0,ls=0.0,diis 7 -7908.6431604522 -9.54D-06 9.06D-05 6.33D-07 34.8 + 2.62D-06 2.16D-08 + d= 0,ls=0.0,diis 8 -7908.6431633080 -2.86D-06 5.72D-06 1.01D-08 39.5 + 2.49D-07 1.94D-09 + d= 0,ls=0.0,diis 9 -7908.6431633357 -2.77D-08 3.21D-06 2.86D-09 44.1 + 5.91D-08 4.21D-10 + d= 0,ls=0.0,diis 10 -7908.6431633444 -8.71D-09 3.13D-06 9.13D-10 48.7 + 5.17D-08 1.38D-10 + d= 0,ls=0.0,diis 11 -7908.6431633480 -3.55D-09 6.11D-07 2.95D-11 53.4 + 2.20D-08 4.88D-12 + d= 0,ls=0.0,diis 12 -7908.6431633481 -7.91D-11 1.20D-08 1.84D-12 58.0 + 3.66D-09 6.25D-13 +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + + + Total DFT energy = -7908.643163348070 + One electron energy = -10765.954211532007 + Coulomb energy = 3048.400541263113 + Exchange-Corr. energy = -191.089493079175 + Nuclear repulsion energy = 0.000000000000 + + Scaling correction = 129.463975542747 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 48.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.328427D+03 + MO Center= -1.6D-16, 4.1D-16, 1.0D-18, r^2= 2.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.353860 1 Cs s 15 0.329041 1 Cs s + 14 0.188379 1 Cs s 17 0.147481 1 Cs s + 13 0.085109 1 Cs s 12 0.034255 1 Cs s + + Vector 2 Occ=1.000000D+00 E=-2.122358D+02 + MO Center= -2.5D-12, 1.0D-12, -6.7D-13, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.589640 1 Cs s 18 0.415860 1 Cs s + 16 -0.215907 1 Cs s 20 0.166806 1 Cs s + 15 -0.146752 1 Cs s 17 -0.082684 1 Cs s + 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s + + Vector 3 Occ=1.000000D+00 E=-1.901046D+02 + MO Center= -2.2D-14, -6.8D-13, 2.4D-13, r^2= 3.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.357857 1 Cs py 63 0.273303 1 Cs py + 57 0.245668 1 Cs py 61 -0.124161 1 Cs pz + 54 0.112569 1 Cs py 64 -0.094825 1 Cs pz + 58 -0.085236 1 Cs pz 66 0.075546 1 Cs py + 51 0.039382 1 Cs py 55 -0.039057 1 Cs pz + + Vector 4 Occ=1.000000D+00 E=-1.901046D+02 + MO Center= 1.0D-12, 3.8D-13, 1.2D-12, r^2= 3.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.279222 1 Cs pz 59 0.239966 1 Cs px + 64 0.213248 1 Cs pz 58 0.191685 1 Cs pz + 62 0.183268 1 Cs px 56 0.164736 1 Cs px + 60 0.089689 1 Cs py 55 0.087833 1 Cs pz + 53 0.075485 1 Cs px 63 0.068498 1 Cs py + + Vector 5 Occ=1.000000D+00 E=-1.901046D+02 + MO Center= 1.4D-12, -4.1D-13, -1.1D-12, r^2= 3.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.293077 1 Cs px 61 -0.224080 1 Cs pz + 62 0.223829 1 Cs px 56 0.201196 1 Cs px + 64 -0.171135 1 Cs pz 58 -0.153830 1 Cs pz + 53 0.092192 1 Cs px 60 -0.086527 1 Cs py + 55 -0.070488 1 Cs pz 63 -0.066082 1 Cs py + + Vector 6 Occ=1.000000D+00 E=-4.576636D+01 + MO Center= -1.3D-11, -8.3D-12, 3.9D-11, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.881693 1 Cs s 19 -0.614463 1 Cs s + 22 0.396804 1 Cs s 18 -0.295474 1 Cs s + 16 0.106038 1 Cs s 15 0.068539 1 Cs s + 17 0.043425 1 Cs s 14 0.032624 1 Cs s + + Vector 7 Occ=1.000000D+00 E=-3.847607D+01 + MO Center= 1.3D-11, 2.2D-11, -2.9D-11, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.421493 1 Cs pz 69 -0.318385 1 Cs py + 67 0.219327 1 Cs pz 73 0.197955 1 Cs pz + 68 -0.195382 1 Cs px 66 -0.165674 1 Cs py + 61 -0.160067 1 Cs pz 72 -0.149530 1 Cs py + 60 0.120911 1 Cs py 58 -0.102818 1 Cs pz + + Vector 8 Occ=1.000000D+00 E=-3.847607D+01 + MO Center= -6.2D-12, -9.8D-12, -1.0D-11, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.373549 1 Cs pz 69 0.357529 1 Cs py + 68 0.223234 1 Cs px 67 0.194379 1 Cs pz + 66 0.186043 1 Cs py 73 0.175438 1 Cs pz + 72 0.167914 1 Cs py 61 -0.141860 1 Cs pz + 60 -0.135776 1 Cs py 65 0.116162 1 Cs px + + Vector 9 Occ=1.000000D+00 E=-3.847607D+01 + MO Center= 5.2D-12, -3.4D-12, 1.4D-13, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.478740 1 Cs px 69 -0.296653 1 Cs py + 65 0.249116 1 Cs px 71 0.224841 1 Cs px + 59 -0.181807 1 Cs px 66 -0.154365 1 Cs py + 72 -0.139323 1 Cs py 56 -0.116783 1 Cs px + 60 0.112657 1 Cs py 62 -0.093420 1 Cs px + + Vector 10 Occ=1.000000D+00 E=-2.781256D+01 + MO Center= 3.0D-14, -1.0D-13, 7.4D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.257177 1 Cs d 0 135 0.236980 1 Cs d 0 + 131 0.192811 1 Cs d 1 136 0.177669 1 Cs d 1 + 125 0.155334 1 Cs d 0 132 0.151397 1 Cs d 2 + 128 0.139545 1 Cs d -2 137 0.139507 1 Cs d 2 + 133 0.128586 1 Cs d -2 126 0.116457 1 Cs d 1 + + Vector 11 Occ=1.000000D+00 E=-2.781256D+01 + MO Center= 1.5D-13, -8.6D-14, -3.0D-13, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.314602 1 Cs d 1 136 0.289895 1 Cs d 1 + 130 -0.195806 1 Cs d 0 126 0.190018 1 Cs d 1 + 135 -0.180429 1 Cs d 0 125 -0.118266 1 Cs d 0 + 141 0.106533 1 Cs d 1 128 -0.090293 1 Cs d -2 + 133 -0.083202 1 Cs d -2 121 0.075430 1 Cs d 1 + + Vector 12 Occ=1.000000D+00 E=-2.781256D+01 + MO Center= -1.0D-14, -1.2D-13, 9.2D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.340015 1 Cs d -2 133 0.313312 1 Cs d -2 + 123 0.205367 1 Cs d -2 130 -0.169653 1 Cs d 0 + 135 -0.156330 1 Cs d 0 138 0.115138 1 Cs d -2 + 125 -0.102470 1 Cs d 0 118 0.081523 1 Cs d -2 + 140 -0.057449 1 Cs d 0 120 -0.040677 1 Cs d 0 + + Vector 13 Occ=1.000000D+00 E=-2.781256D+01 + MO Center= 2.7D-13, -9.7D-14, 4.0D-15, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.281547 1 Cs d 2 137 0.259436 1 Cs d 2 + 129 -0.227650 1 Cs d -1 134 -0.209772 1 Cs d -1 + 127 0.170053 1 Cs d 2 124 -0.137500 1 Cs d -1 + 142 0.095340 1 Cs d 2 130 -0.090221 1 Cs d 0 + 135 -0.083135 1 Cs d 0 131 -0.080883 1 Cs d 1 + + Vector 14 Occ=1.000000D+00 E=-2.781256D+01 + MO Center= 3.0D-13, -5.8D-14, -3.4D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.304552 1 Cs d -1 134 0.280635 1 Cs d -1 + 132 0.207344 1 Cs d 2 137 0.191060 1 Cs d 2 + 124 0.183948 1 Cs d -1 127 0.125235 1 Cs d 2 + 139 0.103130 1 Cs d -1 119 0.073020 1 Cs d -1 + 142 0.070212 1 Cs d 2 130 -0.066662 1 Cs d 0 + + Vector 15 Occ=1.000000D+00 E=-9.328875D+00 + MO Center= -6.5D-13, 3.2D-12, 2.3D-12, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.962172 1 Cs s 21 0.877837 1 Cs s + 24 -0.579471 1 Cs s 22 0.489678 1 Cs s + 19 -0.335486 1 Cs s 18 -0.152333 1 Cs s + 16 0.049509 1 Cs s 15 0.031891 1 Cs s + + Vector 16 Occ=1.000000D+00 E=-6.898187D+00 + MO Center= -7.6D-14, 1.4D-12, 5.6D-13, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.537185 1 Cs pz 79 0.447241 1 Cs pz + 70 -0.369899 1 Cs pz 75 -0.212954 1 Cs py + 74 -0.188297 1 Cs px 78 -0.177298 1 Cs py + 67 -0.167071 1 Cs pz 77 -0.156770 1 Cs px + 69 0.146638 1 Cs py 68 0.129660 1 Cs px + + Vector 17 Occ=1.000000D+00 E=-6.898187D+00 + MO Center= 1.8D-12, -2.2D-12, 1.8D-13, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.495042 1 Cs py 78 0.412155 1 Cs py + 74 -0.344384 1 Cs px 69 -0.340881 1 Cs py + 77 -0.286723 1 Cs px 68 0.237139 1 Cs px + 66 -0.153964 1 Cs py 65 0.107108 1 Cs px + 60 0.081652 1 Cs py 76 0.075531 1 Cs pz + + Vector 18 Occ=1.000000D+00 E=-6.898187D+00 + MO Center= -4.0D-13, 6.2D-13, 8.0D-13, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.464021 1 Cs px 77 0.386328 1 Cs px + 68 -0.319520 1 Cs px 75 0.280992 1 Cs py + 76 0.274044 1 Cs pz 78 0.233944 1 Cs py + 79 0.228160 1 Cs pz 69 -0.193488 1 Cs py + 70 -0.188704 1 Cs pz 65 -0.144316 1 Cs px + + Vector 19 Occ=1.000000D+00 E=-3.253228D+00 + MO Center= 4.1D-14, 4.0D-13, -6.7D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.379563 1 Cs d 1 151 0.293594 1 Cs d 1 + 145 -0.245493 1 Cs d 0 150 -0.189890 1 Cs d 0 + 144 -0.174750 1 Cs d -1 141 0.161257 1 Cs d 1 + 149 -0.135170 1 Cs d -1 131 -0.128573 1 Cs d 1 + 140 -0.104297 1 Cs d 0 130 0.083158 1 Cs d 0 + + Vector 20 Occ=1.000000D+00 E=-3.253228D+00 + MO Center= 2.7D-13, 4.4D-13, 2.4D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.434910 1 Cs d 2 152 0.336404 1 Cs d 2 + 144 0.193940 1 Cs d -1 142 0.184771 1 Cs d 2 + 149 0.150013 1 Cs d -1 132 -0.147321 1 Cs d 2 + 143 -0.117115 1 Cs d -2 137 -0.094723 1 Cs d 2 + 127 -0.091007 1 Cs d 2 148 -0.090589 1 Cs d -2 + + Vector 21 Occ=1.000000D+00 E=-3.253228D+00 + MO Center= -1.1D-12, -5.3D-14, 2.0D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.447638 1 Cs d -2 148 0.346249 1 Cs d -2 + 138 0.190178 1 Cs d -2 147 0.156141 1 Cs d 2 + 128 -0.151632 1 Cs d -2 146 -0.133144 1 Cs d 1 + 152 0.120775 1 Cs d 2 151 -0.102987 1 Cs d 1 + 133 -0.097495 1 Cs d -2 123 -0.093670 1 Cs d -2 + + Vector 22 Occ=1.000000D+00 E=-3.253228D+00 + MO Center= 4.2D-13, -3.1D-13, -2.3D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.342689 1 Cs d -1 149 0.265071 1 Cs d -1 + 146 0.243998 1 Cs d 1 151 0.188733 1 Cs d 1 + 143 0.157446 1 Cs d -2 147 -0.149802 1 Cs d 2 + 139 0.145591 1 Cs d -1 145 0.141420 1 Cs d 0 + 148 0.121785 1 Cs d -2 129 -0.116082 1 Cs d -1 + + Vector 23 Occ=1.000000D+00 E=-3.253228D+00 + MO Center= 7.2D-14, -5.9D-13, -6.4D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.404085 1 Cs d 0 150 0.312561 1 Cs d 0 + 144 -0.238561 1 Cs d -1 149 -0.184528 1 Cs d -1 + 140 0.171675 1 Cs d 0 146 0.140655 1 Cs d 1 + 130 -0.136879 1 Cs d 0 151 0.108797 1 Cs d 1 + 139 -0.101352 1 Cs d -1 135 -0.088009 1 Cs d 0 + + Vector 24 Occ=1.000000D+00 E=-1.310964D+00 + MO Center= -4.8D-12, 3.6D-11, 3.9D-11, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.772258 1 Cs s 24 -0.672880 1 Cs s + 25 0.664947 1 Cs s 23 -0.604197 1 Cs s + 21 0.394879 1 Cs s 22 0.221290 1 Cs s + 19 -0.130539 1 Cs s 18 -0.058906 1 Cs s + 28 0.028357 1 Cs s + + Vector 25 Occ=1.000000D+00 E=-6.809728D-01 + MO Center= -1.1D-11, 6.7D-11, 5.4D-11, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.497866 1 Cs px 84 -0.388952 1 Cs py + 80 0.276207 1 Cs px 74 -0.217727 1 Cs px + 77 -0.218094 1 Cs px 81 -0.215783 1 Cs py + 85 -0.194880 1 Cs pz 75 0.170097 1 Cs py + 78 0.170384 1 Cs py 86 0.136711 1 Cs px + + Vector 26 Occ=1.000000D+00 E=-6.809728D-01 + MO Center= 5.0D-11, 9.7D-11, 1.0D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.419538 1 Cs pz 83 0.406315 1 Cs px + 84 0.309886 1 Cs py 82 0.232752 1 Cs pz + 80 0.225416 1 Cs px 76 -0.183472 1 Cs pz + 79 -0.183782 1 Cs pz 74 -0.177690 1 Cs px + 77 -0.177989 1 Cs px 81 0.171919 1 Cs py + + Vector 27 Occ=1.000000D+00 E=-6.809728D-01 + MO Center= 4.5D-12, 6.8D-11, 3.8D-11, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.472380 1 Cs pz 84 0.435683 1 Cs py + 82 -0.262067 1 Cs pz 81 0.241709 1 Cs py + 76 0.206581 1 Cs pz 79 0.206930 1 Cs pz + 75 -0.190533 1 Cs py 78 -0.190855 1 Cs py + 83 0.155468 1 Cs px 88 -0.129712 1 Cs pz + + Vector 28 Occ=1.000000D+00 E=-1.284957D-01 + MO Center= -4.8D-10, -6.5D-09, -4.9D-09, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.685566 1 Cs s 29 0.586517 1 Cs s + 26 -0.354252 1 Cs s 25 -0.201291 1 Cs s + 24 0.174346 1 Cs s 27 -0.174265 1 Cs s + 23 0.152676 1 Cs s 21 -0.092031 1 Cs s + 22 -0.054195 1 Cs s 30 -0.032724 1 Cs s + + Vector 29 Occ=0.000000D+00 E= 4.163429D-03 + MO Center= -2.7D-09, 3.7D-08, 3.7D-08, r^2= 1.7D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.942164 1 Cs s 30 -1.538447 1 Cs s + 29 0.444338 1 Cs s 28 -0.287493 1 Cs s + 27 0.102367 1 Cs s 25 0.034740 1 Cs s + 24 -0.025468 1 Cs s + + Vector 30 Occ=0.000000D+00 E= 6.657944D-03 + MO Center= -7.1D-09, -4.9D-09, -2.4D-08, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.857021 1 Cs pz 95 0.255490 1 Cs px + 96 0.204318 1 Cs py 91 0.196416 1 Cs pz + 88 -0.085057 1 Cs pz 85 -0.063565 1 Cs pz + 89 0.058555 1 Cs px 90 0.046827 1 Cs py + 82 -0.042405 1 Cs pz 79 0.029360 1 Cs pz + + Vector 31 Occ=0.000000D+00 E= 6.657944D-03 + MO Center= -1.3D-09, -1.2D-08, 4.2D-09, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.881745 1 Cs py 97 -0.236803 1 Cs pz + 90 0.202083 1 Cs py 95 0.089195 1 Cs px + 87 -0.087511 1 Cs py 84 -0.065399 1 Cs py + 91 -0.054272 1 Cs pz 81 -0.043628 1 Cs py + 78 0.030207 1 Cs py 75 0.026487 1 Cs py + + Vector 32 Occ=0.000000D+00 E= 6.657944D-03 + MO Center= 1.1D-08, -9.2D-10, -2.2D-09, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.876513 1 Cs px 97 -0.225711 1 Cs pz + 89 0.200884 1 Cs px 96 -0.149283 1 Cs py + 86 -0.086992 1 Cs px 83 -0.065011 1 Cs px + 91 -0.051730 1 Cs pz 80 -0.043370 1 Cs px + 90 -0.034213 1 Cs py 77 0.030028 1 Cs px + + Vector 33 Occ=0.000000D+00 E= 2.385726D-02 + MO Center= 2.0D-11, -9.4D-09, -8.2D-09, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 4.394835 1 Cs s 29 -3.130144 1 Cs s + 31 -1.859771 1 Cs s 28 0.757083 1 Cs s + 27 -0.288629 1 Cs s 26 0.251803 1 Cs s + 23 -0.064670 1 Cs s 24 -0.027644 1 Cs s + 22 0.025850 1 Cs s + + Vector 34 Occ=0.000000D+00 E= 3.425782D-02 + MO Center= 8.9D-10, 3.6D-09, 1.3D-09, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 1.679293 1 Cs py 96 -1.283482 1 Cs py + 92 0.872818 1 Cs px 95 -0.667094 1 Cs px + 94 0.434385 1 Cs pz 97 -0.332000 1 Cs pz + 90 -0.317346 1 Cs py 89 -0.164941 1 Cs px + 84 -0.154794 1 Cs py 87 0.087937 1 Cs py + + Vector 35 Occ=0.000000D+00 E= 3.425782D-02 + MO Center= 3.7D-10, 5.1D-10, 9.6D-10, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.337919 1 Cs pz 92 1.077000 1 Cs px + 97 -1.022569 1 Cs pz 93 -0.905855 1 Cs py + 95 -0.823149 1 Cs px 96 0.692344 1 Cs py + 91 -0.252834 1 Cs pz 89 -0.203527 1 Cs px + 90 0.171185 1 Cs py 85 -0.123327 1 Cs pz + + Vector 36 Occ=0.000000D+00 E= 3.425782D-02 + MO Center= -1.4D-09, 5.9D-10, 1.5D-09, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.359702 1 Cs px 94 -1.338586 1 Cs pz + 95 -1.039218 1 Cs px 97 1.023079 1 Cs pz + 93 -0.360456 1 Cs py 96 0.275496 1 Cs py + 89 -0.256950 1 Cs px 91 0.252960 1 Cs pz + 83 -0.125335 1 Cs px 85 0.123388 1 Cs pz + + Vector 37 Occ=0.000000D+00 E= 6.118277D-02 + MO Center= 3.3D-10, -1.9D-10, -5.5D-11, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.841592 1 Cs d -2 170 -0.367185 1 Cs d 0 + 169 -0.304285 1 Cs d -1 172 0.280279 1 Cs d 2 + 158 0.130134 1 Cs d -2 163 -0.063198 1 Cs d -2 + 160 -0.056777 1 Cs d 0 159 -0.047051 1 Cs d -1 + 162 0.043339 1 Cs d 2 165 0.027573 1 Cs d 0 + + Vector 38 Occ=0.000000D+00 E= 6.118277D-02 + MO Center= 2.1D-10, -5.1D-10, -2.2D-10, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 -0.580597 1 Cs d 2 168 0.537396 1 Cs d -2 + 169 0.443161 1 Cs d -1 170 0.417915 1 Cs d 0 + 171 0.131920 1 Cs d 1 162 -0.089777 1 Cs d 2 + 158 0.083097 1 Cs d -2 159 0.068525 1 Cs d -1 + 160 0.064622 1 Cs d 0 167 0.043599 1 Cs d 2 + + Vector 39 Occ=0.000000D+00 E= 6.118277D-02 + MO Center= 2.9D-10, -8.5D-10, -7.1D-10, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.797081 1 Cs d 0 172 0.561607 1 Cs d 2 + 169 -0.178713 1 Cs d -1 171 0.148650 1 Cs d 1 + 160 0.123251 1 Cs d 0 168 0.097775 1 Cs d -2 + 162 0.086840 1 Cs d 2 165 -0.059855 1 Cs d 0 + 167 -0.042173 1 Cs d 2 159 -0.027634 1 Cs d -1 + + Vector 40 Occ=0.000000D+00 E= 6.118277D-02 + MO Center= -7.6D-10, -2.7D-10, 1.5D-10, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.662195 1 Cs d -1 171 -0.631268 1 Cs d 1 + 172 0.411975 1 Cs d 2 159 0.102394 1 Cs d -1 + 161 -0.097612 1 Cs d 1 168 0.080368 1 Cs d -2 + 162 0.063703 1 Cs d 2 164 -0.049726 1 Cs d -1 + 166 0.047404 1 Cs d 1 170 -0.033930 1 Cs d 0 + + Vector 41 Occ=0.000000D+00 E= 6.118277D-02 + MO Center= 6.1D-10, 2.5D-10, -2.6D-10, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.759110 1 Cs d 1 169 0.504890 1 Cs d -1 + 172 0.336987 1 Cs d 2 170 -0.261474 1 Cs d 0 + 161 0.117380 1 Cs d 1 159 0.078070 1 Cs d -1 + 166 -0.057004 1 Cs d 1 162 0.052108 1 Cs d 2 + 160 -0.040431 1 Cs d 0 164 -0.037914 1 Cs d -1 + + Vector 42 Occ=0.000000D+00 E= 9.817902D-02 + MO Center= 4.3D-12, 4.7D-10, 3.8D-10, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.013984 1 Cs s 28 -5.148644 1 Cs s + 30 -3.501885 1 Cs s 27 1.765197 1 Cs s + 31 1.027643 1 Cs s 25 0.382478 1 Cs s + 24 -0.252007 1 Cs s 26 -0.224573 1 Cs s + 21 0.091723 1 Cs s 23 -0.064718 1 Cs s + + Vector 43 Occ=0.000000D+00 E= 1.391834D-01 + MO Center= 6.6D-11, 3.2D-09, 2.7D-09, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 1.968492 1 Cs pz 94 -1.741502 1 Cs pz + 90 -1.566821 1 Cs py 93 1.386148 1 Cs py + 89 -1.353695 1 Cs px 92 1.197598 1 Cs px + 88 -0.660380 1 Cs pz 97 0.618531 1 Cs pz + 87 0.525630 1 Cs py 96 -0.492319 1 Cs py + + Vector 44 Occ=0.000000D+00 E= 1.391834D-01 + MO Center= -2.9D-10, 1.8D-09, 1.3D-09, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 2.024409 1 Cs py 91 1.953576 1 Cs pz + 93 -1.790971 1 Cs py 94 -1.728306 1 Cs pz + 87 -0.679139 1 Cs py 88 -0.655376 1 Cs pz + 96 0.636100 1 Cs py 97 0.613843 1 Cs pz + 89 0.497684 1 Cs px 92 -0.440295 1 Cs px + + Vector 45 Occ=0.000000D+00 E= 1.391834D-01 + MO Center= 3.7D-10, 3.0D-09, 2.8D-09, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 2.466212 1 Cs px 92 -2.181829 1 Cs px + 90 -1.268550 1 Cs py 93 1.122271 1 Cs py + 86 -0.827353 1 Cs px 95 0.774922 1 Cs px + 91 0.686265 1 Cs pz 94 -0.607131 1 Cs pz + 87 0.425567 1 Cs py 96 -0.398598 1 Cs py + + Vector 46 Occ=0.000000D+00 E= 1.639600D-01 + MO Center= -1.0D-09, 2.5D-10, -1.7D-09, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.903444 1 Cs d 0 170 -0.726732 1 Cs d 0 + 166 -0.564625 1 Cs d 1 171 0.454186 1 Cs d 1 + 163 -0.347592 1 Cs d -2 164 -0.318351 1 Cs d -1 + 168 0.279604 1 Cs d -2 169 0.256083 1 Cs d -1 + 167 -0.152065 1 Cs d 2 155 0.121734 1 Cs d 0 + + Vector 47 Occ=0.000000D+00 E= 1.639600D-01 + MO Center= -1.1D-09, -7.4D-11, -1.7D-09, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.906082 1 Cs d 1 171 -0.728854 1 Cs d 1 + 167 -0.622776 1 Cs d 2 172 0.500962 1 Cs d 2 + 165 0.386922 1 Cs d 0 170 -0.311241 1 Cs d 0 + 164 -0.123625 1 Cs d -1 156 0.122090 1 Cs d 1 + 161 0.120752 1 Cs d 1 169 0.099444 1 Cs d -1 + + Vector 48 Occ=0.000000D+00 E= 1.639600D-01 + MO Center= 1.1D-10, -2.7D-09, -1.8D-09, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.723759 1 Cs d -2 164 0.716829 1 Cs d -1 + 168 -0.582193 1 Cs d -2 169 -0.576619 1 Cs d -1 + 165 0.567065 1 Cs d 0 170 -0.456149 1 Cs d 0 + 167 0.143924 1 Cs d 2 172 -0.115773 1 Cs d 2 + 153 0.097523 1 Cs d -2 154 0.096589 1 Cs d -1 + + Vector 49 Occ=0.000000D+00 E= 1.639600D-01 + MO Center= 1.4D-09, -2.7D-09, -7.8D-10, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.852551 1 Cs d -2 164 -0.722991 1 Cs d -1 + 168 -0.685794 1 Cs d -2 169 0.581575 1 Cs d -1 + 167 -0.295576 1 Cs d 2 172 0.237762 1 Cs d 2 + 166 -0.186370 1 Cs d 1 171 0.149917 1 Cs d 1 + 153 0.114877 1 Cs d -2 158 0.113618 1 Cs d -2 + + Vector 50 Occ=0.000000D+00 E= 1.639600D-01 + MO Center= 5.1D-10, -3.6D-09, -1.5D-09, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.928036 1 Cs d 2 172 -0.746514 1 Cs d 2 + 164 -0.476565 1 Cs d -1 166 0.453242 1 Cs d 1 + 169 0.383350 1 Cs d -1 171 -0.364589 1 Cs d 1 + 165 0.290130 1 Cs d 0 170 -0.233382 1 Cs d 0 + 157 0.125048 1 Cs d 2 162 0.123678 1 Cs d 2 + + Vector 51 Occ=0.000000D+00 E= 2.966019D-01 + MO Center= 2.5D-10, -6.8D-10, -4.6D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 196 0.566660 1 Cs f -1 200 0.545392 1 Cs f 3 + 198 0.493635 1 Cs f 1 195 0.365019 1 Cs f -2 + 197 0.320378 1 Cs f 0 194 0.269746 1 Cs f -3 + 199 0.190666 1 Cs f 2 189 -0.100351 1 Cs f -1 + 193 -0.096584 1 Cs f 3 191 -0.087419 1 Cs f 1 + + Vector 52 Occ=0.000000D+00 E= 2.966019D-01 + MO Center= -4.1D-10, -5.5D-10, -4.5D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 196 0.744486 1 Cs f -1 198 -0.572470 1 Cs f 1 + 200 -0.480203 1 Cs f 3 195 0.213005 1 Cs f -2 + 194 0.163190 1 Cs f -3 189 -0.131842 1 Cs f -1 + 199 0.130479 1 Cs f 2 191 0.101380 1 Cs f 1 + 193 0.085040 1 Cs f 3 197 -0.075000 1 Cs f 0 + + Vector 53 Occ=0.000000D+00 E= 2.966019D-01 + MO Center= 1.3D-11, -3.0D-10, -5.4D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.610835 1 Cs f 2 200 0.544138 1 Cs f 3 + 197 -0.472154 1 Cs f 0 198 -0.442428 1 Cs f 1 + 195 0.263726 1 Cs f -2 196 -0.195860 1 Cs f -1 + 192 -0.108174 1 Cs f 2 194 -0.106944 1 Cs f -3 + 193 -0.096362 1 Cs f 3 190 0.083615 1 Cs f 0 + + Vector 54 Occ=0.000000D+00 E= 2.966019D-01 + MO Center= 1.7D-10, -3.3D-10, -2.7D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.922896 1 Cs f -2 196 -0.410850 1 Cs f -1 + 199 -0.317418 1 Cs f 2 194 0.199020 1 Cs f -3 + 200 -0.170582 1 Cs f 3 188 -0.163437 1 Cs f -2 + 197 0.106069 1 Cs f 0 181 0.081708 1 Cs f -2 + 198 -0.077332 1 Cs f 1 189 0.072758 1 Cs f -1 + + Vector 55 Occ=0.000000D+00 E= 2.966019D-01 + MO Center= 2.1D-13, -5.2D-10, -2.8D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 0.754802 1 Cs f -3 197 -0.724354 1 Cs f 0 + 199 -0.221195 1 Cs f 2 198 0.215748 1 Cs f 1 + 187 -0.133669 1 Cs f -3 195 -0.130807 1 Cs f -2 + 190 0.128277 1 Cs f 0 180 0.066826 1 Cs f -3 + 183 -0.064130 1 Cs f 0 192 0.039172 1 Cs f 2 + + Vector 56 Occ=0.000000D+00 E= 2.966019D-01 + MO Center= 2.2D-11, -4.1D-10, -3.5D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 0.684689 1 Cs f -3 197 0.583027 1 Cs f 0 + 198 -0.431142 1 Cs f 1 195 -0.291632 1 Cs f -2 + 196 -0.281527 1 Cs f -1 199 0.172237 1 Cs f 2 + 200 0.136576 1 Cs f 3 187 -0.121253 1 Cs f -3 + 190 -0.103249 1 Cs f 0 191 0.076352 1 Cs f 1 + + Vector 57 Occ=0.000000D+00 E= 2.966019D-01 + MO Center= -1.1D-10, -4.5D-10, -4.1D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.775489 1 Cs f 2 200 -0.578988 1 Cs f 3 + 198 0.449085 1 Cs f 1 196 -0.212923 1 Cs f -1 + 192 -0.137333 1 Cs f 2 194 0.135145 1 Cs f -3 + 193 0.102534 1 Cs f 3 191 -0.079529 1 Cs f 1 + 195 0.071900 1 Cs f -2 185 0.068658 1 Cs f 2 + + Vector 58 Occ=0.000000D+00 E= 3.764673D-01 + MO Center= 1.9D-11, 1.0D-09, 8.7D-10, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 6.755036 1 Cs s 28 -6.233714 1 Cs s + 29 3.825467 1 Cs s 26 -3.724727 1 Cs s + 30 -1.769418 1 Cs s 25 0.621741 1 Cs s + 23 0.561535 1 Cs s 31 0.497083 1 Cs s + 22 -0.245762 1 Cs s 24 -0.145366 1 Cs s + + Vector 59 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= -8.2D-11, 1.2D-10, 1.5D-10, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.217239 1 Cs d -1 159 -1.050048 1 Cs d -1 + 166 0.681023 1 Cs d 1 161 -0.587482 1 Cs d 1 + 165 -0.545643 1 Cs d 0 169 -0.523335 1 Cs d -1 + 160 0.470697 1 Cs d 0 171 -0.292796 1 Cs d 1 + 163 -0.288356 1 Cs d -2 158 0.248750 1 Cs d -2 + + Vector 60 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= 1.2D-10, 1.4D-10, 1.7D-10, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 1.110893 1 Cs d 1 161 -0.958308 1 Cs d 1 + 164 -0.729315 1 Cs d -1 163 -0.666568 1 Cs d -2 + 159 0.629141 1 Cs d -1 158 0.575013 1 Cs d -2 + 171 -0.477613 1 Cs d 1 167 -0.354790 1 Cs d 2 + 169 0.313559 1 Cs d -1 162 0.306058 1 Cs d 2 + + Vector 61 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= 4.1D-11, 1.9D-10, 2.3D-11, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 1.186840 1 Cs d 2 162 -1.023824 1 Cs d 2 + 163 -0.913590 1 Cs d -2 158 0.788106 1 Cs d -2 + 172 -0.510265 1 Cs d 2 168 0.392785 1 Cs d -2 + 166 -0.262878 1 Cs d 1 161 0.226771 1 Cs d 1 + 164 -0.138169 1 Cs d -1 147 0.136873 1 Cs d 2 + + Vector 62 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= 2.0D-11, 1.2D-10, 6.5D-11, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.941365 1 Cs d -2 167 0.841787 1 Cs d 2 + 158 -0.812066 1 Cs d -2 162 -0.726165 1 Cs d 2 + 166 0.589926 1 Cs d 1 161 -0.508898 1 Cs d 1 + 165 -0.485606 1 Cs d 0 160 0.418907 1 Cs d 0 + 168 -0.404727 1 Cs d -2 164 -0.399151 1 Cs d -1 + + Vector 63 Occ=0.000000D+00 E= 4.533475D-01 + MO Center= -6.7D-11, 1.3D-10, 2.0D-10, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 1.340203 1 Cs d 0 160 -1.156122 1 Cs d 0 + 170 -0.576201 1 Cs d 0 166 0.472153 1 Cs d 1 + 161 -0.407302 1 Cs d 1 164 0.382016 1 Cs d -1 + 159 -0.329545 1 Cs d -1 163 0.299403 1 Cs d -2 + 167 0.288564 1 Cs d 2 158 -0.258279 1 Cs d -2 + + Vector 64 Occ=0.000000D+00 E= 4.992022D-01 + MO Center= 3.2D-11, -2.1D-09, -1.2D-09, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 3.163185 1 Cs py 90 -2.501684 1 Cs py + 84 -1.777807 1 Cs py 88 1.570735 1 Cs pz + 93 1.260727 1 Cs py 91 -1.242255 1 Cs pz + 85 -0.882801 1 Cs pz 94 0.626036 1 Cs pz + 96 -0.387734 1 Cs py 75 0.262940 1 Cs py + + Vector 65 Occ=0.000000D+00 E= 4.992022D-01 + MO Center= 2.0D-10, -2.4D-10, -5.1D-10, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -2.389357 1 Cs pz 86 2.289303 1 Cs px + 91 1.889683 1 Cs pz 89 -1.810552 1 Cs px + 85 1.342892 1 Cs pz 83 -1.286658 1 Cs px + 87 1.236000 1 Cs py 90 -0.977521 1 Cs py + 94 -0.952308 1 Cs pz 92 0.912430 1 Cs px + + Vector 66 Occ=0.000000D+00 E= 4.992022D-01 + MO Center= -2.7D-10, -2.5D-10, -5.0D-10, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 2.689246 1 Cs px 89 -2.126857 1 Cs px + 88 2.073981 1 Cs pz 91 -1.640259 1 Cs pz + 83 -1.511438 1 Cs px 85 -1.165640 1 Cs pz + 92 1.071833 1 Cs px 87 -0.971697 1 Cs py + 94 0.826611 1 Cs pz 90 0.768490 1 Cs py + + Vector 67 Occ=0.000000D+00 E= 7.480759D-01 + MO Center= 2.6D-11, 6.7D-11, -1.6D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 191 0.937310 1 Cs f 1 188 0.546986 1 Cs f -2 + 198 -0.540833 1 Cs f 1 192 0.373533 1 Cs f 2 + 189 0.332660 1 Cs f -1 195 -0.315614 1 Cs f -2 + 199 -0.215531 1 Cs f 2 193 -0.194525 1 Cs f 3 + 196 -0.191947 1 Cs f -1 177 0.152632 1 Cs f 1 + + Vector 68 Occ=0.000000D+00 E= 7.480759D-01 + MO Center= -1.4D-11, -1.2D-10, -1.0D-10, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.856215 1 Cs f 2 189 -0.677224 1 Cs f -1 + 199 -0.494041 1 Cs f 2 190 0.477301 1 Cs f 0 + 196 0.390762 1 Cs f -1 197 -0.275405 1 Cs f 0 + 188 -0.176193 1 Cs f -2 178 0.139427 1 Cs f 2 + 187 0.113108 1 Cs f -3 175 -0.110280 1 Cs f -1 + + Vector 69 Occ=0.000000D+00 E= 7.480759D-01 + MO Center= -1.2D-11, -3.9D-11, -2.3D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 -0.646482 1 Cs f 0 187 0.637342 1 Cs f -3 + 189 -0.560049 1 Cs f -1 188 0.399623 1 Cs f -2 + 193 -0.389213 1 Cs f 3 197 0.373024 1 Cs f 0 + 194 -0.367750 1 Cs f -3 196 0.323151 1 Cs f -1 + 195 -0.230585 1 Cs f -2 200 0.224578 1 Cs f 3 + + Vector 70 Occ=0.000000D+00 E= 7.480759D-01 + MO Center= 1.4D-11, 3.7D-11, -2.4D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.844327 1 Cs f 0 187 0.572685 1 Cs f -3 + 192 -0.502770 1 Cs f 2 197 -0.487182 1 Cs f 0 + 188 0.380456 1 Cs f -2 194 -0.330443 1 Cs f -3 + 199 0.290101 1 Cs f 2 195 -0.219525 1 Cs f -2 + 193 0.161488 1 Cs f 3 176 0.137491 1 Cs f 0 + + Vector 71 Occ=0.000000D+00 E= 7.480759D-01 + MO Center= -8.0D-11, -9.5D-11, -1.6D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.799771 1 Cs f 3 189 -0.620886 1 Cs f -1 + 191 0.524058 1 Cs f 1 200 -0.461473 1 Cs f 3 + 196 0.358255 1 Cs f -1 198 -0.302385 1 Cs f 1 + 192 -0.282231 1 Cs f 2 187 -0.228108 1 Cs f -3 + 190 -0.190644 1 Cs f 0 199 0.162849 1 Cs f 2 + + Vector 72 Occ=0.000000D+00 E= 7.480759D-01 + MO Center= -1.4D-11, -6.2D-11, -8.7D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 0.787661 1 Cs f -2 193 0.570230 1 Cs f 3 + 191 -0.547894 1 Cs f 1 195 -0.454485 1 Cs f -2 + 192 0.401533 1 Cs f 2 200 -0.329026 1 Cs f 3 + 198 0.316138 1 Cs f 1 199 -0.231687 1 Cs f 2 + 189 0.158381 1 Cs f -1 187 -0.134897 1 Cs f -3 + + Vector 73 Occ=0.000000D+00 E= 7.480759D-01 + MO Center= 7.8D-11, -8.3D-11, 2.8D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 0.805838 1 Cs f -3 193 0.532998 1 Cs f 3 + 194 -0.464973 1 Cs f -3 188 -0.461205 1 Cs f -2 + 189 0.413778 1 Cs f -1 200 -0.307543 1 Cs f 3 + 192 0.297520 1 Cs f 2 195 0.266118 1 Cs f -2 + 196 -0.238753 1 Cs f -1 190 -0.233412 1 Cs f 0 + + Vector 74 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= -2.2D-11, -6.5D-11, -1.1D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 0.673049 1 Cs g 0 211 0.453909 1 Cs g -3 + 215 0.380100 1 Cs g 1 210 0.233301 1 Cs g -4 + 217 -0.228852 1 Cs g 3 213 0.192093 1 Cs g -1 + 218 0.182148 1 Cs g 4 216 -0.113854 1 Cs g 2 + 212 0.041951 1 Cs g -2 + + Vector 75 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= 3.0D-11, -1.1D-10, -5.1D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 218 0.704370 1 Cs g 4 210 -0.452451 1 Cs g -4 + 215 -0.336505 1 Cs g 1 212 -0.293447 1 Cs g -2 + 211 0.280433 1 Cs g -3 213 -0.113810 1 Cs g -1 + 216 0.048514 1 Cs g 2 217 -0.025710 1 Cs g 3 + + Vector 76 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= 6.7D-12, -9.6D-11, -7.8D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 216 0.695061 1 Cs g 2 210 0.529126 1 Cs g -4 + 215 -0.362021 1 Cs g 1 211 0.200339 1 Cs g -3 + 217 0.193503 1 Cs g 3 213 0.126396 1 Cs g -1 + 218 0.079587 1 Cs g 4 212 0.031309 1 Cs g -2 + + Vector 77 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= 2.5D-11, -9.1D-11, -6.2D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 217 0.627948 1 Cs g 3 212 -0.528609 1 Cs g -2 + 211 0.280515 1 Cs g -3 215 0.276591 1 Cs g 1 + 213 0.250940 1 Cs g -1 214 -0.224581 1 Cs g 0 + 216 -0.200069 1 Cs g 2 210 0.099635 1 Cs g -4 + 218 -0.052986 1 Cs g 4 + + Vector 78 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= -4.3D-11, -1.2D-10, -1.6D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 0.765965 1 Cs g -1 215 -0.486802 1 Cs g 1 + 216 -0.369350 1 Cs g 2 217 -0.153719 1 Cs g 3 + 211 -0.074008 1 Cs g -3 210 0.051768 1 Cs g -4 + 212 0.049042 1 Cs g -2 214 -0.028143 1 Cs g 0 + + Vector 79 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= -1.8D-11, -1.0D-10, -1.1D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 0.646792 1 Cs g 0 217 0.540150 1 Cs g 3 + 211 -0.444388 1 Cs g -3 210 -0.243863 1 Cs g -4 + 215 -0.133274 1 Cs g 1 216 0.077118 1 Cs g 2 + 213 0.056970 1 Cs g -1 218 -0.029009 1 Cs g 4 + + Vector 80 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= -4.9D-12, -1.2D-10, -6.3D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 210 0.616983 1 Cs g -4 216 -0.453290 1 Cs g 2 + 213 -0.377870 1 Cs g -1 218 0.344409 1 Cs g 4 + 211 -0.302175 1 Cs g -3 215 -0.175892 1 Cs g 1 + 212 -0.141321 1 Cs g -2 214 0.053107 1 Cs g 0 + 217 0.050239 1 Cs g 3 + + Vector 81 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= -8.4D-12, -1.1D-10, -8.7D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 218 0.557033 1 Cs g 4 212 0.552255 1 Cs g -2 + 215 0.385663 1 Cs g 1 214 -0.263284 1 Cs g 0 + 213 0.252911 1 Cs g -1 217 0.242631 1 Cs g 3 + 211 -0.191724 1 Cs g -3 216 0.042129 1 Cs g 2 + + Vector 82 Occ=0.000000D+00 E= 1.194168D+00 + MO Center= -9.2D-12, -9.1D-11, -1.2D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 0.546997 1 Cs g -2 211 0.510471 1 Cs g -3 + 217 0.365412 1 Cs g 3 216 -0.327171 1 Cs g 2 + 215 -0.308905 1 Cs g 1 213 -0.263838 1 Cs g -1 + 218 -0.163949 1 Cs g 4 210 -0.053223 1 Cs g -4 + + Vector 83 Occ=0.000000D+00 E= 1.501296D+00 + MO Center= 1.2D-12, -4.9D-11, -3.5D-11, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 7.556189 1 Cs s 25 -6.846203 1 Cs s + 27 -5.655993 1 Cs s 24 3.404328 1 Cs s + 28 3.413190 1 Cs s 29 -1.848753 1 Cs s + 30 0.846967 1 Cs s 21 -0.718215 1 Cs s + 23 -0.604139 1 Cs s 22 0.432261 1 Cs s + + Vector 84 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= -2.1D-08, 2.2D-07, 1.5D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 1.280809 1 Cs d 2 162 -1.082085 1 Cs d 2 + 156 0.905759 1 Cs d 1 161 -0.765225 1 Cs d 1 + 155 0.757978 1 Cs d 0 160 -0.640373 1 Cs d 0 + 153 -0.594800 1 Cs d -2 167 0.564214 1 Cs d 2 + 158 0.502514 1 Cs d -2 152 -0.429937 1 Cs d 2 + + Vector 85 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 7.8D-09, 2.0D-07, 2.2D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 1.202166 1 Cs d 0 154 1.166567 1 Cs d -1 + 160 -1.015644 1 Cs d 0 159 -0.985568 1 Cs d -1 + 157 -0.696395 1 Cs d 2 162 0.588345 1 Cs d 2 + 165 0.529570 1 Cs d 0 164 0.513889 1 Cs d -1 + 153 0.410063 1 Cs d -2 150 -0.403539 1 Cs d 0 + + Vector 86 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 3.4D-08, 1.7D-07, 1.8D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 1.533429 1 Cs d 1 161 -1.295510 1 Cs d 1 + 157 -0.893780 1 Cs d 2 162 0.755106 1 Cs d 2 + 166 0.675496 1 Cs d 1 151 -0.514736 1 Cs d 1 + 155 -0.511838 1 Cs d 0 160 0.432424 1 Cs d 0 + 167 -0.393722 1 Cs d 2 152 0.300021 1 Cs d 2 + + Vector 87 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 8.3D-09, 1.9D-07, 1.0D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 1.711589 1 Cs d -2 158 -1.446027 1 Cs d -2 + 163 0.753978 1 Cs d -2 148 -0.574540 1 Cs d -2 + 157 0.567024 1 Cs d 2 162 -0.479047 1 Cs d 2 + 156 0.451629 1 Cs d 1 161 -0.381556 1 Cs d 1 + 168 -0.277082 1 Cs d -2 167 0.249782 1 Cs d 2 + + Vector 88 Occ=0.000000D+00 E= 1.582700D+00 + MO Center= 1.0D-08, 1.5D-07, 1.5D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 1.404880 1 Cs d -1 159 -1.186905 1 Cs d -1 + 155 -1.086676 1 Cs d 0 160 0.918072 1 Cs d 0 + 164 0.618868 1 Cs d -1 157 0.480985 1 Cs d 2 + 165 -0.478695 1 Cs d 0 149 -0.471585 1 Cs d -1 + 162 -0.406358 1 Cs d 2 150 0.364771 1 Cs d 0 + + Vector 89 Occ=0.000000D+00 E= 1.583037D+00 + MO Center= 3.7D-08, -1.5D-07, -1.6D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 0.612913 1 Cs f -3 191 -0.599287 1 Cs f 1 + 189 -0.543113 1 Cs f -1 180 -0.536167 1 Cs f -3 + 184 0.524247 1 Cs f 1 182 0.475107 1 Cs f -1 + 192 0.355429 1 Cs f 2 193 -0.339820 1 Cs f 3 + 185 -0.310924 1 Cs f 2 186 0.297269 1 Cs f 3 + + Vector 90 Occ=0.000000D+00 E= 1.583037D+00 + MO Center= -4.9D-08, 1.1D-08, -8.3D-08, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 191 0.684103 1 Cs f 1 188 0.648700 1 Cs f -2 + 184 -0.598443 1 Cs f 1 181 -0.567472 1 Cs f -2 + 190 -0.501265 1 Cs f 0 183 0.438499 1 Cs f 0 + 192 0.392116 1 Cs f 2 185 -0.343017 1 Cs f 2 + 198 -0.266277 1 Cs f 1 195 -0.252497 1 Cs f -2 + + Vector 91 Occ=0.000000D+00 E= 1.583037D+00 + MO Center= -1.0D-07, -1.4D-07, -1.7D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 189 0.841555 1 Cs f -1 182 -0.736179 1 Cs f -1 + 191 -0.517552 1 Cs f 1 188 0.480343 1 Cs f -2 + 184 0.452747 1 Cs f 1 181 -0.420197 1 Cs f -2 + 196 -0.327563 1 Cs f -1 175 -0.234688 1 Cs f -1 + 192 0.234443 1 Cs f 2 190 0.232951 1 Cs f 0 + + Vector 92 Occ=0.000000D+00 E= 1.583037D+00 + MO Center= -5.3D-08, -2.3D-07, -8.6D-08, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.956175 1 Cs f 3 186 -0.836447 1 Cs f 3 + 188 0.510188 1 Cs f -2 181 -0.446305 1 Cs f -2 + 200 -0.372177 1 Cs f 3 187 0.336673 1 Cs f -3 + 180 -0.294517 1 Cs f -3 179 -0.266652 1 Cs f 3 + 192 -0.204893 1 Cs f 2 195 -0.198583 1 Cs f -2 + + Vector 93 Occ=0.000000D+00 E= 1.583037D+00 + MO Center= 3.2D-08, -2.2D-07, -1.5D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.817153 1 Cs f 2 185 -0.714833 1 Cs f 2 + 190 0.707822 1 Cs f 0 183 -0.619192 1 Cs f 0 + 193 0.330690 1 Cs f 3 199 -0.318065 1 Cs f 2 + 186 -0.289282 1 Cs f 3 197 -0.275510 1 Cs f 0 + 178 -0.227883 1 Cs f 2 191 0.228306 1 Cs f 1 + + Vector 94 Occ=0.000000D+00 E= 1.583037D+00 + MO Center= 3.9D-08, 1.3D-08, -6.3D-08, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.688972 1 Cs f 0 183 -0.602703 1 Cs f 0 + 192 -0.561033 1 Cs f 2 185 0.490783 1 Cs f 2 + 188 0.481069 1 Cs f -2 181 -0.420831 1 Cs f -2 + 193 -0.346760 1 Cs f 3 187 0.329245 1 Cs f -3 + 186 0.303340 1 Cs f 3 191 0.290708 1 Cs f 1 + + Vector 95 Occ=0.000000D+00 E= 1.583037D+00 + MO Center= 5.3D-08, -2.1D-07, -8.8D-08, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 0.864423 1 Cs f -3 180 -0.756184 1 Cs f -3 + 189 0.548743 1 Cs f -1 182 -0.480032 1 Cs f -1 + 188 -0.412635 1 Cs f -2 181 0.360967 1 Cs f -2 + 191 0.352334 1 Cs f 1 194 -0.336464 1 Cs f -3 + 184 -0.308216 1 Cs f 1 173 -0.241065 1 Cs f -3 + + Vector 96 Occ=0.000000D+00 E= 1.860882D+00 + MO Center= 2.0D-14, -4.5D-12, -4.0D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -2.812502 1 Cs px 80 2.592961 1 Cs px + 86 1.902510 1 Cs px 84 -1.847189 1 Cs py + 81 1.703000 1 Cs py 85 1.678798 1 Cs pz + 82 -1.547753 1 Cs pz 87 1.249527 1 Cs py + 88 -1.135619 1 Cs pz 77 -1.096855 1 Cs px + + Vector 97 Occ=0.000000D+00 E= 1.860882D+00 + MO Center= 1.3D-14, -4.9D-12, -3.8D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -2.857433 1 Cs py 81 2.634385 1 Cs py + 83 2.325840 1 Cs px 80 -2.144288 1 Cs px + 87 1.932904 1 Cs py 86 -1.573310 1 Cs px + 78 -1.114378 1 Cs py 90 -1.053870 1 Cs py + 77 0.907061 1 Cs px 89 0.857810 1 Cs px + + Vector 98 Occ=0.000000D+00 E= 1.860882D+00 + MO Center= -3.0D-12, -9.6D-12, -1.4D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -3.279648 1 Cs pz 82 3.023643 1 Cs pz + 88 2.218511 1 Cs pz 84 -1.601126 1 Cs py + 81 1.476145 1 Cs py 79 -1.279039 1 Cs pz + 91 -1.209591 1 Cs pz 87 1.083078 1 Cs py + 83 -0.906056 1 Cs px 80 0.835330 1 Cs px + + Vector 99 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= -9.2D-12, 3.0D-11, 7.4D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 186 1.163491 1 Cs f 3 179 -0.985360 1 Cs f 3 + 181 -0.725316 1 Cs f -2 193 -0.628524 1 Cs f 3 + 174 0.614270 1 Cs f -2 184 0.574908 1 Cs f 1 + 177 -0.486889 1 Cs f 1 182 0.397720 1 Cs f -1 + 188 0.391819 1 Cs f -2 183 0.350250 1 Cs f 0 + + Vector 100 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= -1.9D-12, 1.8D-11, 4.2D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 -0.974122 1 Cs f 1 183 0.933742 1 Cs f 0 + 177 0.824983 1 Cs f 1 176 -0.790786 1 Cs f 0 + 181 0.583372 1 Cs f -2 191 0.526226 1 Cs f 1 + 186 0.509493 1 Cs f 3 190 -0.504413 1 Cs f 0 + 174 -0.494058 1 Cs f -2 179 -0.431490 1 Cs f 3 + + Vector 101 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= 2.0D-12, 4.3D-11, 2.7D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.898680 1 Cs f -3 183 0.863133 1 Cs f 0 + 185 0.800233 1 Cs f 2 173 -0.761092 1 Cs f -3 + 176 -0.730987 1 Cs f 0 178 -0.677717 1 Cs f 2 + 187 -0.485472 1 Cs f -3 190 -0.466269 1 Cs f 0 + 186 -0.436781 1 Cs f 3 192 -0.432290 1 Cs f 2 + + Vector 102 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= -1.0D-11, 1.2D-11, 2.8D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.961436 1 Cs f 1 177 -0.814240 1 Cs f 1 + 185 -0.707742 1 Cs f 2 181 0.612558 1 Cs f -2 + 178 0.599387 1 Cs f 2 182 0.555974 1 Cs f -1 + 174 -0.518775 1 Cs f -2 191 -0.519373 1 Cs f 1 + 175 -0.470854 1 Cs f -1 180 -0.473146 1 Cs f -3 + + Vector 103 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= -4.3D-12, 4.0D-11, 2.7D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 1.228915 1 Cs f -1 175 -1.040768 1 Cs f -1 + 180 0.687680 1 Cs f -3 189 -0.663866 1 Cs f -1 + 173 -0.582396 1 Cs f -3 185 -0.431069 1 Cs f 2 + 184 -0.404188 1 Cs f 1 187 -0.371488 1 Cs f -3 + 178 0.365072 1 Cs f 2 183 -0.344821 1 Cs f 0 + + Vector 104 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= 1.8D-11, 3.7D-11, 2.6D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 1.041422 1 Cs f -2 174 -0.881980 1 Cs f -2 + 186 0.790514 1 Cs f 3 179 -0.669486 1 Cs f 3 + 183 -0.642707 1 Cs f 0 180 0.612502 1 Cs f -3 + 188 -0.562582 1 Cs f -2 176 0.544308 1 Cs f 0 + 173 -0.518728 1 Cs f -3 193 -0.427040 1 Cs f 3 + + Vector 105 Occ=0.000000D+00 E= 3.467110D+00 + MO Center= 6.9D-12, 3.5D-12, 2.1D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 1.062714 1 Cs f 2 178 -0.900012 1 Cs f 2 + 180 -0.782859 1 Cs f -3 182 0.722042 1 Cs f -1 + 173 0.663003 1 Cs f -3 175 -0.611497 1 Cs f -1 + 192 -0.574084 1 Cs f 2 187 0.422904 1 Cs f -3 + 189 -0.390051 1 Cs f -1 183 -0.386865 1 Cs f 0 + + Vector 106 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= 5.6D-14, -2.9D-13, -8.3D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 0.745029 1 Cs g 1 209 -0.420402 1 Cs g 4 + 204 0.311133 1 Cs g -1 201 -0.235091 1 Cs g -4 + 208 -0.232151 1 Cs g 3 203 0.214920 1 Cs g -2 + 202 0.116616 1 Cs g -3 215 -0.109485 1 Cs g 1 + 205 0.102969 1 Cs g 0 207 0.092663 1 Cs g 2 + + Vector 107 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= 2.2D-13, -1.1D-12, -7.5D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.542426 1 Cs g -4 204 -0.505357 1 Cs g -1 + 202 -0.490515 1 Cs g -3 206 0.401314 1 Cs g 1 + 208 -0.149154 1 Cs g 3 205 0.148071 1 Cs g 0 + 203 0.120644 1 Cs g -2 210 -0.079711 1 Cs g -4 + 213 0.074264 1 Cs g -1 211 0.072083 1 Cs g -3 + + Vector 108 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= -7.4D-13, -1.0D-12, -1.2D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.566779 1 Cs g -2 205 -0.530015 1 Cs g 0 + 202 0.424621 1 Cs g -3 201 0.263879 1 Cs g -4 + 208 0.261892 1 Cs g 3 204 -0.248829 1 Cs g -1 + 209 -0.163871 1 Cs g 4 207 0.084983 1 Cs g 2 + 212 -0.083290 1 Cs g -2 214 0.077888 1 Cs g 0 + + Vector 109 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= 2.9D-13, -8.2D-13, -8.6D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 208 0.568934 1 Cs g 3 206 0.485499 1 Cs g 1 + 203 -0.363222 1 Cs g -2 205 -0.355549 1 Cs g 0 + 209 0.336489 1 Cs g 4 204 0.204174 1 Cs g -1 + 207 -0.194087 1 Cs g 2 217 -0.083607 1 Cs g 3 + 215 -0.071346 1 Cs g 1 202 -0.062816 1 Cs g -3 + + Vector 110 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= 3.3D-14, -1.3D-12, -1.2D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 208 0.604486 1 Cs g 3 201 -0.452094 1 Cs g -4 + 205 0.428787 1 Cs g 0 203 0.397995 1 Cs g -2 + 204 -0.222352 1 Cs g -1 202 -0.216372 1 Cs g -3 + 217 -0.088831 1 Cs g 3 207 0.078150 1 Cs g 2 + 210 0.066437 1 Cs g -4 214 -0.063012 1 Cs g 0 + + Vector 111 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= -5.3D-13, -6.1D-13, -8.9D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.629246 1 Cs g -3 204 -0.444005 1 Cs g -1 + 203 -0.420764 1 Cs g -2 205 0.402732 1 Cs g 0 + 209 -0.159151 1 Cs g 4 206 0.144713 1 Cs g 1 + 208 0.136252 1 Cs g 3 207 -0.115189 1 Cs g 2 + 211 -0.092470 1 Cs g -3 201 0.079506 1 Cs g -4 + + Vector 112 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= -4.5D-13, -4.7D-13, -4.4D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 209 0.594150 1 Cs g 4 207 -0.457393 1 Cs g 2 + 203 0.405633 1 Cs g -2 202 0.318382 1 Cs g -3 + 205 0.294148 1 Cs g 0 204 0.227124 1 Cs g -1 + 208 -0.180472 1 Cs g 3 201 0.114415 1 Cs g -4 + 218 -0.087312 1 Cs g 4 206 0.069668 1 Cs g 1 + + Vector 113 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= 1.1D-13, -9.3D-13, -5.6D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.589856 1 Cs g -4 204 0.485412 1 Cs g -1 + 207 0.416040 1 Cs g 2 205 0.376828 1 Cs g 0 + 208 0.310625 1 Cs g 3 209 -0.100396 1 Cs g 4 + 206 -0.094047 1 Cs g 1 210 -0.086681 1 Cs g -4 + 213 -0.071333 1 Cs g -1 216 -0.061138 1 Cs g 2 + + Vector 114 Occ=0.000000D+00 E= 5.487929D+00 + MO Center= -3.1D-13, -1.1D-12, -8.2D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.747968 1 Cs g 2 209 0.552068 1 Cs g 4 + 208 -0.187911 1 Cs g 3 202 0.178793 1 Cs g -3 + 206 0.173162 1 Cs g 1 204 -0.164823 1 Cs g -1 + 201 -0.153008 1 Cs g -4 216 -0.109917 1 Cs g 2 + 218 -0.081128 1 Cs g 4 203 -0.048554 1 Cs g -2 + + Vector 115 Occ=0.000000D+00 E= 5.556148D+00 + MO Center= 1.4D-11, -5.3D-11, -5.8D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 2.372688 1 Cs d 0 145 -1.552126 1 Cs d 0 + 155 -1.520018 1 Cs d 0 148 1.166332 1 Cs d -2 + 149 -1.093506 1 Cs d -1 143 -0.762972 1 Cs d -2 + 153 -0.747189 1 Cs d -2 144 0.715332 1 Cs d -1 + 154 0.700534 1 Cs d -1 160 0.649368 1 Cs d 0 + + Vector 116 Occ=0.000000D+00 E= 5.556148D+00 + MO Center= -5.6D-12, -4.4D-11, -6.0D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 2.742121 1 Cs d 1 146 -1.793796 1 Cs d 1 + 156 -1.756688 1 Cs d 1 161 0.750476 1 Cs d 1 + 149 -0.529293 1 Cs d -1 150 -0.449600 1 Cs d 0 + 144 0.346244 1 Cs d -1 148 0.346974 1 Cs d -2 + 166 -0.341062 1 Cs d 1 154 0.339082 1 Cs d -1 + + Vector 117 Occ=0.000000D+00 E= 5.556148D+00 + MO Center= -3.0D-12, -7.1D-11, -5.8D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.490000 1 Cs d -1 144 -1.628868 1 Cs d -1 + 154 -1.595172 1 Cs d -1 148 1.232812 1 Cs d -2 + 143 -0.806461 1 Cs d -2 153 -0.789778 1 Cs d -2 + 159 0.681475 1 Cs d -1 150 0.544641 1 Cs d 0 + 151 0.394454 1 Cs d 1 145 -0.356284 1 Cs d 0 + + Vector 118 Occ=0.000000D+00 E= 5.556148D+00 + MO Center= -3.3D-12, -7.5D-11, -4.0D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 2.840085 1 Cs d 2 147 -1.857881 1 Cs d 2 + 157 -1.819447 1 Cs d 2 162 0.777288 1 Cs d 2 + 167 -0.353246 1 Cs d 2 151 -0.317329 1 Cs d 1 + 132 0.242189 1 Cs d 2 146 0.207585 1 Cs d 1 + 142 0.206486 1 Cs d 2 156 0.203291 1 Cs d 1 + + Vector 119 Occ=0.000000D+00 E= 5.556148D+00 + MO Center= -5.7D-12, -7.3D-11, -5.6D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.281530 1 Cs d -2 143 -1.492494 1 Cs d -2 + 153 -1.461619 1 Cs d -2 150 -1.438373 1 Cs d 0 + 145 0.940932 1 Cs d 0 155 0.921467 1 Cs d 0 + 149 -0.706848 1 Cs d -1 151 -0.654633 1 Cs d 1 + 158 0.624420 1 Cs d -2 144 0.462394 1 Cs d -1 + + Vector 120 Occ=0.000000D+00 E= 6.273760D+00 + MO Center= 9.9D-13, 9.1D-11, 7.7D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 11.032108 1 Cs s 23 -9.793410 1 Cs s + 25 -7.795525 1 Cs s 26 4.642557 1 Cs s + 22 4.234548 1 Cs s 27 -2.715392 1 Cs s + 28 1.556431 1 Cs s 29 -0.848596 1 Cs s + 21 -0.793670 1 Cs s 20 0.729283 1 Cs s + + Vector 121 Occ=0.000000D+00 E= 7.168636D+00 + MO Center= 5.8D-11, -4.8D-11, -5.6D-11, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 3.420876 1 Cs px 79 -3.235235 1 Cs pz + 74 -2.906473 1 Cs px 76 2.748747 1 Cs pz + 78 -2.748113 1 Cs py 75 2.334875 1 Cs py + 80 -2.305868 1 Cs px 82 2.180735 1 Cs pz + 81 1.852387 1 Cs py 83 1.329800 1 Cs px + + Vector 122 Occ=0.000000D+00 E= 7.168636D+00 + MO Center= -3.1D-11, 4.3D-12, -3.9D-11, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 4.178139 1 Cs pz 76 -3.549866 1 Cs pz + 77 3.444815 1 Cs px 74 -2.926812 1 Cs px + 82 -2.816307 1 Cs pz 80 -2.322004 1 Cs px + 85 1.624171 1 Cs pz 83 1.339105 1 Cs px + 73 1.199191 1 Cs pz 71 0.988715 1 Cs px + + Vector 123 Occ=0.000000D+00 E= 7.168636D+00 + MO Center= -2.7D-11, -5.3D-11, 1.4D-11, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 4.665991 1 Cs py 75 -3.964358 1 Cs py + 81 -3.145147 1 Cs py 77 2.480347 1 Cs px + 74 -2.107373 1 Cs px 84 1.813814 1 Cs py + 80 -1.671897 1 Cs px 72 1.339212 1 Cs py + 79 -1.340772 1 Cs pz 76 1.139158 1 Cs pz + + Vector 124 Occ=0.000000D+00 E= 1.722482D+01 + MO Center= 2.2D-13, -3.4D-12, -3.3D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 2.684491 1 Cs d 2 142 -2.281596 1 Cs d 2 + 145 -2.199138 1 Cs d 0 140 1.869086 1 Cs d 0 + 152 -1.673891 1 Cs d 2 150 1.371254 1 Cs d 0 + 143 -1.113646 1 Cs d -2 144 -0.978527 1 Cs d -1 + 138 0.946507 1 Cs d -2 139 0.831667 1 Cs d -1 + + Vector 125 Occ=0.000000D+00 E= 1.722482D+01 + MO Center= 8.3D-13, -3.9D-12, -3.7D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 2.452941 1 Cs d 1 144 2.181793 1 Cs d -1 + 141 -2.084798 1 Cs d 1 139 -1.854344 1 Cs d -1 + 143 -1.724589 1 Cs d -2 151 -1.529510 1 Cs d 1 + 138 1.465758 1 Cs d -2 149 -1.360438 1 Cs d -1 + 148 1.075352 1 Cs d -2 156 0.635175 1 Cs d 1 + + Vector 126 Occ=0.000000D+00 E= 1.722482D+01 + MO Center= 3.8D-13, -3.0D-12, -2.0D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 2.763130 1 Cs d -2 138 -2.348433 1 Cs d -2 + 146 2.303669 1 Cs d 1 141 -1.957929 1 Cs d 1 + 148 -1.722926 1 Cs d -2 151 -1.436433 1 Cs d 1 + 147 1.134679 1 Cs d 2 142 -0.964384 1 Cs d 2 + 153 0.715497 1 Cs d -2 152 -0.707519 1 Cs d 2 + + Vector 127 Occ=0.000000D+00 E= 1.722482D+01 + MO Center= -4.5D-13, -4.2D-12, -3.0D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 2.465225 1 Cs d 0 147 2.329140 1 Cs d 2 + 140 -2.095238 1 Cs d 0 142 -1.979576 1 Cs d 2 + 150 -1.537170 1 Cs d 0 152 -1.452315 1 Cs d 2 + 144 1.397726 1 Cs d -1 139 -1.187951 1 Cs d -1 + 149 -0.871540 1 Cs d -1 146 -0.664260 1 Cs d 1 + + Vector 128 Occ=0.000000D+00 E= 1.722482D+01 + MO Center= -9.9D-13, -3.5D-12, -3.3D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.578389 1 Cs d -1 139 -2.191418 1 Cs d -1 + 145 -1.755313 1 Cs d 0 149 -1.607732 1 Cs d -1 + 146 -1.573332 1 Cs d 1 140 1.491871 1 Cs d 0 + 143 1.431014 1 Cs d -2 141 1.337202 1 Cs d 1 + 138 -1.216244 1 Cs d -2 150 1.094510 1 Cs d 0 + + Vector 129 Occ=0.000000D+00 E= 2.408947D+01 + MO Center= 3.1D-12, 3.2D-10, 2.7D-10, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 16.216090 1 Cs s 23 -14.490030 1 Cs s + 21 -10.713273 1 Cs s 24 8.735368 1 Cs s + 25 -4.253193 1 Cs s 20 3.393751 1 Cs s + 26 2.223966 1 Cs s 27 -1.281998 1 Cs s + 19 -0.739559 1 Cs s 28 0.741951 1 Cs s + + Vector 130 Occ=0.000000D+00 E= 2.451703D+01 + MO Center= -4.5D-12, 1.7D-12, -2.6D-12, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 6.498011 1 Cs px 74 -6.214288 1 Cs px + 77 3.671060 1 Cs px 68 -3.541579 1 Cs px + 73 3.465933 1 Cs pz 76 -3.314599 1 Cs pz + 72 -2.839066 1 Cs py 75 2.715103 1 Cs py + 79 1.958083 1 Cs pz 70 -1.889020 1 Cs pz + + Vector 131 Occ=0.000000D+00 E= 2.451703D+01 + MO Center= 2.5D-11, -3.1D-10, -3.0D-10, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.641961 1 Cs py 73 5.499641 1 Cs pz + 75 -5.395615 1 Cs py 76 -5.259509 1 Cs pz + 78 3.187433 1 Cs py 79 3.107029 1 Cs pz + 69 -3.075010 1 Cs py 70 -2.997442 1 Cs pz + 81 -1.420673 1 Cs py 82 -1.384836 1 Cs pz + + Vector 132 Occ=0.000000D+00 E= 2.451703D+01 + MO Center= -2.4D-11, -2.6D-11, 2.4D-11, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.733405 1 Cs py 75 -4.526730 1 Cs py + 71 4.455739 1 Cs px 73 -4.476427 1 Cs pz + 74 -4.261188 1 Cs px 76 4.280972 1 Cs pz + 78 2.674143 1 Cs py 69 -2.579825 1 Cs py + 77 2.517275 1 Cs px 79 -2.528963 1 Cs pz + + Vector 133 Occ=0.000000D+00 E= 4.834754D+01 + MO Center= 6.7D-14, -3.7D-13, -3.5D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -3.364896 1 Cs d -1 134 3.302297 1 Cs d -1 + 144 2.152059 1 Cs d -1 141 -1.994942 1 Cs d 1 + 136 1.957829 1 Cs d 1 140 -1.692563 1 Cs d 0 + 135 1.661075 1 Cs d 0 129 -1.434481 1 Cs d -1 + 146 1.275889 1 Cs d 1 145 1.082498 1 Cs d 0 + + Vector 134 Occ=0.000000D+00 E= 4.834754D+01 + MO Center= -8.2D-14, -2.8D-13, -3.1D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 -3.669690 1 Cs d 1 136 3.601421 1 Cs d 1 + 146 2.346994 1 Cs d 1 139 1.872701 1 Cs d -1 + 134 -1.837862 1 Cs d -1 131 -1.564418 1 Cs d 1 + 144 -1.197708 1 Cs d -1 151 -1.112612 1 Cs d 1 + 142 0.850921 1 Cs d 2 137 -0.835091 1 Cs d 2 + + Vector 135 Occ=0.000000D+00 E= 4.834754D+01 + MO Center= -7.1D-14, -4.2D-13, -2.7D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 -3.068255 1 Cs d -2 133 3.011174 1 Cs d -2 + 142 2.017792 1 Cs d 2 137 -1.980254 1 Cs d 2 + 143 1.962338 1 Cs d -2 140 1.807046 1 Cs d 0 + 135 -1.773429 1 Cs d 0 128 -1.308021 1 Cs d -2 + 147 -1.290502 1 Cs d 2 145 -1.155718 1 Cs d 0 + + Vector 136 Occ=0.000000D+00 E= 4.834754D+01 + MO Center= -6.6D-15, -3.1D-13, -2.2D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -3.625334 1 Cs d 2 137 3.557890 1 Cs d 2 + 147 2.318625 1 Cs d 2 140 1.584793 1 Cs d 0 + 135 -1.555310 1 Cs d 0 132 -1.545508 1 Cs d 2 + 138 -1.432013 1 Cs d -2 133 1.405373 1 Cs d -2 + 152 -1.099164 1 Cs d 2 145 -1.013573 1 Cs d 0 + + Vector 137 Occ=0.000000D+00 E= 4.834754D+01 + MO Center= 9.5D-14, -3.6D-13, -3.0D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -3.028529 1 Cs d 0 135 2.972187 1 Cs d 0 + 138 -2.566620 1 Cs d -2 133 2.518872 1 Cs d -2 + 145 1.936931 1 Cs d 0 143 1.641512 1 Cs d -2 + 139 1.434988 1 Cs d -1 134 -1.408292 1 Cs d -1 + 130 -1.291085 1 Cs d 0 128 -1.094170 1 Cs d -2 + + Vector 138 Occ=0.000000D+00 E= 7.404147D+01 + MO Center= 5.8D-14, 1.6D-13, -1.1D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.234615 1 Cs py 72 -7.979776 1 Cs py + 66 -6.207743 1 Cs py 75 4.818295 1 Cs py + 68 2.634683 1 Cs px 70 -2.451338 1 Cs pz + 78 -2.288403 1 Cs py 71 -2.276671 1 Cs px + 73 2.118240 1 Cs pz 63 1.884917 1 Cs py + + Vector 139 Occ=0.000000D+00 E= 7.404147D+01 + MO Center= -1.3D-13, 1.1D-14, 2.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 7.758095 1 Cs px 71 -6.703892 1 Cs px + 65 -5.215189 1 Cs px 70 -5.042288 1 Cs pz + 73 4.357120 1 Cs pz 74 4.047899 1 Cs px + 69 -3.551904 1 Cs py 67 3.389554 1 Cs pz + 72 3.069256 1 Cs py 76 -2.630887 1 Cs pz + + Vector 140 Occ=0.000000D+00 E= 7.404147D+01 + MO Center= 9.9D-14, -2.8D-14, 1.1D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.172821 1 Cs pz 73 -7.062263 1 Cs pz + 68 5.576660 1 Cs px 67 -5.493978 1 Cs pz + 71 -4.818880 1 Cs px 76 4.264288 1 Cs pz + 65 -3.748773 1 Cs px 74 2.909703 1 Cs px + 79 -2.025283 1 Cs pz 64 1.668189 1 Cs pz + + Vector 141 Occ=0.000000D+00 E= 8.361983D+01 + MO Center= 2.5D-14, -1.5D-12, -1.2D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 19.002458 1 Cs s 20 -15.744598 1 Cs s + 22 -15.196498 1 Cs s 23 9.218720 1 Cs s + 19 7.210207 1 Cs s 24 -4.609889 1 Cs s + 25 2.116244 1 Cs s 18 -1.505478 1 Cs s + 26 -1.106344 1 Cs s 27 0.643943 1 Cs s + + Vector 142 Occ=0.000000D+00 E= 1.270861D+02 + MO Center= -2.0D-15, -4.5D-14, -3.0D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 2.943316 1 Cs d -2 129 2.878724 1 Cs d -1 + 133 -2.801875 1 Cs d -2 134 -2.740387 1 Cs d -1 + 138 1.844914 1 Cs d -2 139 1.804427 1 Cs d -1 + 132 -1.608299 1 Cs d 2 123 -1.578506 1 Cs d -2 + 124 -1.543865 1 Cs d -1 137 1.531012 1 Cs d 2 + + Vector 143 Occ=0.000000D+00 E= 1.270861D+02 + MO Center= 3.8D-15, -3.0D-14, -2.1D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 3.179202 1 Cs d 2 137 -3.026426 1 Cs d 2 + 129 2.316276 1 Cs d -1 134 -2.204968 1 Cs d -1 + 130 -2.150800 1 Cs d 0 135 2.047444 1 Cs d 0 + 142 1.992771 1 Cs d 2 127 -1.705012 1 Cs d 2 + 139 1.451876 1 Cs d -1 140 -1.348154 1 Cs d 0 + + Vector 144 Occ=0.000000D+00 E= 1.270861D+02 + MO Center= 4.6D-15, -3.7D-14, -3.0D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 3.069626 1 Cs d 1 136 -2.922116 1 Cs d 1 + 130 2.628685 1 Cs d 0 135 -2.502364 1 Cs d 0 + 132 1.966296 1 Cs d 2 141 1.924087 1 Cs d 1 + 137 -1.871805 1 Cs d 2 126 -1.646246 1 Cs d 1 + 140 1.647699 1 Cs d 0 125 -1.409769 1 Cs d 0 + + Vector 145 Occ=0.000000D+00 E= 1.270861D+02 + MO Center= -6.2D-15, -3.4D-14, -3.9D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -3.092890 1 Cs d 1 136 2.944261 1 Cs d 1 + 130 2.867536 1 Cs d 0 135 -2.729737 1 Cs d 0 + 141 -1.938669 1 Cs d 1 140 1.797414 1 Cs d 0 + 126 1.658723 1 Cs d 1 125 -1.537865 1 Cs d 0 + 129 1.148797 1 Cs d -1 134 -1.093592 1 Cs d -1 + + Vector 146 Occ=0.000000D+00 E= 1.270861D+02 + MO Center= 3.0D-15, -4.5D-14, -3.3D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 3.372578 1 Cs d -2 133 -3.210509 1 Cs d -2 + 129 -2.294429 1 Cs d -1 134 2.184170 1 Cs d -1 + 138 2.113982 1 Cs d -2 123 -1.808720 1 Cs d -2 + 132 1.605127 1 Cs d 2 137 -1.527993 1 Cs d 2 + 139 -1.438182 1 Cs d -1 124 1.230506 1 Cs d -1 + + Vector 147 Occ=0.000000D+00 E= 2.059260D+02 + MO Center= 1.5D-13, -2.3D-13, -2.9D-14, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 8.087172 1 Cs py 69 -6.907448 1 Cs py + 63 -6.430519 1 Cs py 65 -5.341344 1 Cs px + 68 4.562171 1 Cs px 72 4.453885 1 Cs py + 62 4.247173 1 Cs px 71 -2.941663 1 Cs px + 60 2.647249 1 Cs py 75 -2.368078 1 Cs py + + Vector 148 Occ=0.000000D+00 E= 2.059260D+02 + MO Center= -7.5D-14, -4.3D-14, -1.3D-13, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 8.035985 1 Cs pz 70 -6.863727 1 Cs pz + 64 -6.389817 1 Cs pz 65 4.864253 1 Cs px + 73 4.425694 1 Cs pz 68 -4.154675 1 Cs px + 62 -3.867813 1 Cs px 71 2.678912 1 Cs px + 61 2.630494 1 Cs pz 66 2.493597 1 Cs py + + Vector 149 Occ=0.000000D+00 E= 2.059260D+02 + MO Center= -1.0D-13, -8.2D-14, 7.1D-14, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 6.501162 1 Cs px 68 -5.552799 1 Cs px + 67 -5.418050 1 Cs pz 62 -5.169403 1 Cs px + 66 4.778666 1 Cs py 70 4.627686 1 Cs pz + 64 4.308165 1 Cs pz 69 -4.081574 1 Cs py + 63 -3.799759 1 Cs py 71 3.580415 1 Cs px + + Vector 150 Occ=0.000000D+00 E= 2.678346D+02 + MO Center= 1.6D-14, 3.1D-13, 4.2D-14, r^2= 3.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -17.605377 1 Cs s 19 16.751867 1 Cs s + 21 13.722575 1 Cs s 18 -9.938758 1 Cs s + 22 -8.744467 1 Cs s 23 4.852669 1 Cs s + 17 2.789016 1 Cs s 24 -2.381780 1 Cs s + 25 1.100043 1 Cs s 16 -0.600705 1 Cs s + + Vector 151 Occ=0.000000D+00 E= 3.201301D+02 + MO Center= 1.2D-16, -4.6D-15, -1.1D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 2.728121 1 Cs d 2 132 -2.477354 1 Cs d 2 + 126 -2.254075 1 Cs d 1 131 2.046883 1 Cs d 1 + 124 1.766314 1 Cs d -1 122 -1.697108 1 Cs d 2 + 137 1.702257 1 Cs d 2 129 -1.603956 1 Cs d -1 + 125 -1.458213 1 Cs d 0 121 1.402214 1 Cs d 1 + + Vector 152 Occ=0.000000D+00 E= 3.201301D+02 + MO Center= -1.1D-15, -6.2D-15, -2.4D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 4.011809 1 Cs d -2 128 -3.643046 1 Cs d -2 + 118 -2.495664 1 Cs d -2 133 2.503236 1 Cs d -2 + 138 -1.461010 1 Cs d -2 125 -0.994969 1 Cs d 0 + 130 0.903513 1 Cs d 0 124 0.875025 1 Cs d -1 + 129 -0.794593 1 Cs d -1 143 0.759841 1 Cs d -2 + + Vector 153 Occ=0.000000D+00 E= 3.201301D+02 + MO Center= 2.2D-16, -5.1D-15, -3.3D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 3.770145 1 Cs d 0 130 -3.423596 1 Cs d 0 + 120 -2.345330 1 Cs d 0 135 2.352446 1 Cs d 0 + 124 1.821270 1 Cs d -1 129 -1.653860 1 Cs d -1 + 140 -1.373002 1 Cs d 0 119 -1.132975 1 Cs d -1 + 134 1.136412 1 Cs d -1 145 0.714069 1 Cs d 0 + + Vector 154 Occ=0.000000D+00 E= 3.201301D+02 + MO Center= 2.1D-15, -4.5D-15, -4.9D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 3.522521 1 Cs d 1 131 -3.198734 1 Cs d 1 + 121 -2.191288 1 Cs d 1 136 2.197937 1 Cs d 1 + 124 1.763882 1 Cs d -1 129 -1.601747 1 Cs d -1 + 127 1.290531 1 Cs d 2 141 -1.282823 1 Cs d 1 + 132 -1.171906 1 Cs d 2 123 -1.106422 1 Cs d -2 + + Vector 155 Occ=0.000000D+00 E= 3.201301D+02 + MO Center= 5.1D-16, -7.9D-15, -4.3D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -2.966635 1 Cs d 2 124 2.856783 1 Cs d -1 + 132 2.693945 1 Cs d 2 129 -2.594190 1 Cs d -1 + 122 1.845483 1 Cs d 2 137 -1.851082 1 Cs d 2 + 119 -1.777146 1 Cs d -1 134 1.782538 1 Cs d -1 + 142 1.080382 1 Cs d 2 125 -1.038621 1 Cs d 0 + + Vector 156 Occ=0.000000D+00 E= 5.384164D+02 + MO Center= -1.2D-15, -1.4D-14, 3.5D-15, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 8.134609 1 Cs py 60 -7.270623 1 Cs py + 66 -6.639851 1 Cs py 69 4.665198 1 Cs py + 57 3.457140 1 Cs py 64 -2.883924 1 Cs pz + 72 -2.810230 1 Cs py 61 2.577619 1 Cs pz + 67 2.353994 1 Cs pz 70 -1.653930 1 Cs pz + + Vector 157 Occ=0.000000D+00 E= 5.384164D+02 + MO Center= -1.2D-14, -5.6D-15, -1.4D-14, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 6.135813 1 Cs pz 62 5.575762 1 Cs px + 61 -5.484121 1 Cs pz 59 -4.983554 1 Cs px + 67 -5.008339 1 Cs pz 65 -4.551199 1 Cs px + 70 3.518888 1 Cs pz 68 3.197699 1 Cs px + 58 2.607669 1 Cs pz 63 2.425962 1 Cs py + + Vector 158 Occ=0.000000D+00 E= 5.384164D+02 + MO Center= 8.9D-15, -1.9D-15, -1.3D-14, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 6.587850 1 Cs px 59 -5.888146 1 Cs px + 64 -5.353261 1 Cs pz 65 -5.377313 1 Cs px + 61 4.784684 1 Cs pz 67 4.369583 1 Cs pz + 68 3.778131 1 Cs px 70 -3.070094 1 Cs pz + 56 2.799780 1 Cs px 58 -2.275090 1 Cs pz + + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= -2.2D-16, -1.6D-15, -1.9D-17, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 2.654915 1 Cs d -1 118 2.477768 1 Cs d -2 + 124 -2.315416 1 Cs d -1 123 -2.160922 1 Cs d -2 + 114 -1.843366 1 Cs d -1 113 -1.720368 1 Cs d -2 + 129 1.631424 1 Cs d -1 128 1.522569 1 Cs d -2 + 134 -1.035768 1 Cs d -1 133 -0.966657 1 Cs d -2 + + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= 9.6D-16, -1.3D-15, -2.1D-15, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 2.914751 1 Cs d 1 126 -2.542025 1 Cs d 1 + 116 -2.023775 1 Cs d 1 120 2.015023 1 Cs d 0 + 131 1.791091 1 Cs d 1 125 -1.757351 1 Cs d 0 + 115 -1.399074 1 Cs d 0 130 1.238216 1 Cs d 0 + 136 -1.137138 1 Cs d 1 122 1.085873 1 Cs d 2 + + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= -4.2D-16, -2.2D-15, 9.0D-16, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 2.174923 1 Cs d 1 126 -1.896804 1 Cs d 1 + 122 -1.883262 1 Cs d 2 127 1.642439 1 Cs d 2 + 118 1.609853 1 Cs d -2 116 -1.510097 1 Cs d 1 + 123 -1.403992 1 Cs d -2 120 -1.360031 1 Cs d 0 + 119 -1.336939 1 Cs d -1 131 1.336473 1 Cs d 1 + + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= 7.1D-16, -6.3D-16, -8.2D-16, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 2.744041 1 Cs d 0 125 -2.393145 1 Cs d 0 + 122 -1.937414 1 Cs d 2 115 -1.905248 1 Cs d 0 + 127 1.689666 1 Cs d 2 130 1.686191 1 Cs d 0 + 118 1.462783 1 Cs d -2 117 1.345189 1 Cs d 2 + 123 -1.275729 1 Cs d -2 132 -1.190525 1 Cs d 2 + + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= 1.2D-15, -2.6D-15, -1.3D-15, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 -2.354961 1 Cs d 2 119 2.230087 1 Cs d -1 + 127 2.053819 1 Cs d 2 124 -1.944913 1 Cs d -1 + 118 -1.887033 1 Cs d -2 123 1.645727 1 Cs d -2 + 117 1.635101 1 Cs d 2 114 -1.548398 1 Cs d -1 + 132 -1.447105 1 Cs d 2 129 1.370371 1 Cs d -1 + + Vector 164 Occ=0.000000D+00 E= 8.081391D+02 + MO Center= 1.6D-15, 3.9D-14, 2.2D-14, r^2= 1.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 14.733798 1 Cs s 19 -14.161446 1 Cs s + 20 11.045469 1 Cs s 17 -10.514628 1 Cs s + 21 -7.592923 1 Cs s 22 4.663137 1 Cs s + 16 3.906575 1 Cs s 23 -2.584041 1 Cs s + 24 1.278386 1 Cs s 15 -0.700181 1 Cs s + + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 + MO Center= -7.9D-16, 1.2D-15, -9.5D-16, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -5.202149 1 Cs py 57 4.832913 1 Cs py + 61 4.394603 1 Cs pz 63 4.198283 1 Cs py + 58 -4.082684 1 Cs pz 64 -3.546571 1 Cs pz + 66 -2.990664 1 Cs py 54 -2.561070 1 Cs py + 67 2.526413 1 Cs pz 59 2.265167 1 Cs px + + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 + MO Center= -1.3D-15, 4.2D-16, -6.0D-16, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -5.260562 1 Cs pz 58 4.887180 1 Cs pz + 64 4.245425 1 Cs pz 59 4.092124 1 Cs px + 56 -3.801675 1 Cs px 62 -3.302461 1 Cs px + 67 -3.024245 1 Cs pz 60 -2.662119 1 Cs py + 55 -2.589828 1 Cs pz 57 2.473168 1 Cs py + + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 + MO Center= 1.2D-16, 9.1D-16, 1.7D-16, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -5.443290 1 Cs px 56 5.056938 1 Cs px + 62 4.392892 1 Cs px 60 -4.166130 1 Cs py + 57 3.870428 1 Cs py 63 3.362187 1 Cs py + 65 -3.129293 1 Cs px 53 -2.679787 1 Cs px + 66 -2.395067 1 Cs py 61 -2.125987 1 Cs pz + + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 5.3D-18, -6.8D-16, -1.9D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.930499 1 Cs d -1 119 -2.439578 1 Cs d -1 + 109 -2.256088 1 Cs d -1 124 1.742673 1 Cs d -1 + 129 -1.165967 1 Cs d -1 113 -1.077514 1 Cs d -2 + 118 0.897007 1 Cs d -2 108 0.829540 1 Cs d -2 + 134 0.739709 1 Cs d -1 123 -0.640763 1 Cs d -2 + + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 5.2D-16, -3.7D-16, -6.7D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.551845 1 Cs d 1 121 -2.124356 1 Cs d 1 + 111 -1.964575 1 Cs d 1 126 1.517500 1 Cs d 1 + 113 -1.357721 1 Cs d -2 118 1.130274 1 Cs d -2 + 108 1.045262 1 Cs d -2 115 1.032901 1 Cs d 0 + 131 -1.015311 1 Cs d 1 117 0.990919 1 Cs d 2 + + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 5.3D-16, -2.6D-16, 1.0D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 2.264768 1 Cs d -2 117 1.995968 1 Cs d 2 + 118 -1.885370 1 Cs d -2 108 -1.743565 1 Cs d -2 + 122 -1.661600 1 Cs d 2 112 -1.536625 1 Cs d 2 + 123 1.346784 1 Cs d -2 127 1.186938 1 Cs d 2 + 114 1.067685 1 Cs d -1 128 -0.901091 1 Cs d -2 + + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 2.8D-16, -5.8D-16, 4.8D-17, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 2.327483 1 Cs d 2 122 -1.937580 1 Cs d 2 + 112 -1.791847 1 Cs d 2 116 -1.546336 1 Cs d 1 + 113 -1.494942 1 Cs d -2 127 1.384079 1 Cs d 2 + 121 1.287291 1 Cs d 1 118 1.244507 1 Cs d -2 + 111 1.190469 1 Cs d 1 108 1.150903 1 Cs d -2 + + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= -1.1D-16, -2.6D-16, -4.9D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 2.993736 1 Cs d 0 120 -2.492221 1 Cs d 0 + 110 -2.304772 1 Cs d 0 125 1.780278 1 Cs d 0 + 130 -1.191128 1 Cs d 0 116 -1.059071 1 Cs d 1 + 121 0.881654 1 Cs d 1 111 0.815342 1 Cs d 1 + 135 0.755671 1 Cs d 0 126 -0.629795 1 Cs d 1 + + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 + MO Center= 5.2D-16, 4.7D-15, 8.4D-15, r^2= 4.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 11.767209 1 Cs s 18 -10.587862 1 Cs s + 16 -9.809563 1 Cs s 19 8.343717 1 Cs s + 20 -6.084163 1 Cs s 15 4.475548 1 Cs s + 21 4.134142 1 Cs s 22 -2.552369 1 Cs s + 23 1.425507 1 Cs s 14 -0.785135 1 Cs s + + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 + MO Center= 9.7D-17, 7.1D-16, -5.0D-16, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -4.803293 1 Cs py 54 4.650330 1 Cs py + 60 3.994313 1 Cs py 63 -2.950269 1 Cs py + 51 -2.719049 1 Cs py 58 2.472891 1 Cs pz + 55 -2.394141 1 Cs pz 61 -2.056402 1 Cs pz + 66 2.065521 1 Cs py 64 1.518894 1 Cs pz + + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 + MO Center= 4.2D-17, 4.7D-16, 6.8D-17, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -5.057638 1 Cs px 53 4.896575 1 Cs px + 59 4.205821 1 Cs px 62 -3.106492 1 Cs px + 50 -2.863029 1 Cs px 65 2.174895 1 Cs px + 58 -1.601005 1 Cs pz 55 1.550021 1 Cs pz + 68 -1.481890 1 Cs px 61 1.331361 1 Cs pz + + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 + MO Center= -1.4D-16, 5.2D-16, 1.8D-16, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -4.533363 1 Cs pz 55 4.388996 1 Cs pz + 61 3.769846 1 Cs pz 64 -2.784473 1 Cs pz + 52 -2.566247 1 Cs pz 57 -2.251954 1 Cs py + 54 2.180240 1 Cs py 67 1.949445 1 Cs pz + 56 1.899240 1 Cs px 60 1.872676 1 Cs py + + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 9.7D-17, -4.2D-17, -8.9D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.772319 1 Cs d 1 106 -1.448954 1 Cs d 1 + 116 -1.392663 1 Cs d 1 112 1.327091 1 Cs d 2 + 108 -1.284152 1 Cs d -2 107 -1.084960 1 Cs d 2 + 103 1.049855 1 Cs d -2 117 -1.042810 1 Cs d 2 + 113 1.009069 1 Cs d -2 121 0.985480 1 Cs d 1 + + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 2.2D-17, 1.4D-17, -3.0D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 2.471024 1 Cs d -1 104 -2.020178 1 Cs d -1 + 114 -1.941696 1 Cs d -1 119 1.373987 1 Cs d -1 + 124 -0.950874 1 Cs d -1 111 -0.884799 1 Cs d 1 + 106 0.723365 1 Cs d 1 116 0.695262 1 Cs d 1 + 112 0.657369 1 Cs d 2 129 0.639735 1 Cs d -1 + + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 8.7D-17, -7.1D-17, 9.3D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.621257 1 Cs d 2 107 -1.325454 1 Cs d 2 + 117 -1.273961 1 Cs d 2 111 -1.241810 1 Cs d 1 + 110 1.227247 1 Cs d 0 108 -1.075150 1 Cs d -2 + 106 1.015238 1 Cs d 1 105 -1.003332 1 Cs d 0 + 116 0.975797 1 Cs d 1 115 -0.964354 1 Cs d 0 + + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 2.7D-16, -8.6D-17, -1.2D-16, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.041633 1 Cs d -2 103 -1.669131 1 Cs d -2 + 113 -1.604287 1 Cs d -2 112 1.336230 1 Cs d 2 + 118 1.135229 1 Cs d -2 107 -1.092431 1 Cs d 2 + 117 -1.049991 1 Cs d 2 111 0.895557 1 Cs d 1 + 123 -0.785640 1 Cs d -2 110 0.756022 1 Cs d 0 + + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 1.5D-16, 8.9D-18, -2.7D-16, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 2.160078 1 Cs d 0 105 -1.765966 1 Cs d 0 + 115 -1.697359 1 Cs d 0 120 1.201089 1 Cs d 0 + 111 1.066923 1 Cs d 1 112 -0.893942 1 Cs d 2 + 106 -0.872260 1 Cs d 1 116 -0.838373 1 Cs d 1 + 125 -0.831219 1 Cs d 0 107 0.730840 1 Cs d 2 + + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 + MO Center= -3.3D-16, 9.8D-16, -1.0D-17, r^2= 1.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -9.282164 1 Cs s 15 8.580986 1 Cs s + 17 7.809172 1 Cs s 18 -6.127504 1 Cs s + 19 4.663753 1 Cs s 14 -4.431753 1 Cs s + 20 -3.399476 1 Cs s 21 2.326703 1 Cs s + 22 -1.446395 1 Cs s 23 0.811815 1 Cs s + + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 + MO Center= -7.7D-18, 7.1D-17, 1.2D-17, r^2= 8.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.128776 1 Cs py 54 -3.064747 1 Cs py + 57 2.578706 1 Cs py 52 2.145602 1 Cs pz + 55 -2.101693 1 Cs pz 48 -2.040215 1 Cs py + 60 -2.028986 1 Cs py 58 1.768384 1 Cs pz + 63 1.493725 1 Cs py 49 -1.399106 1 Cs pz + + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 + MO Center= -3.1D-17, 1.6D-16, 6.0D-17, r^2= 8.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.302342 1 Cs px 53 -3.234762 1 Cs px + 56 2.721759 1 Cs px 47 -2.153394 1 Cs px + 59 -2.141543 1 Cs px 62 1.576589 1 Cs px + 51 -1.486425 1 Cs py 54 1.456006 1 Cs py + 52 1.271542 1 Cs pz 55 -1.245521 1 Cs pz + + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 + MO Center= -1.5D-18, 2.5D-16, 5.6D-17, r^2= 8.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.917416 1 Cs pz 55 -2.857713 1 Cs pz + 58 2.404506 1 Cs pz 49 -1.902391 1 Cs pz + 61 -1.891922 1 Cs pz 50 -1.867452 1 Cs px + 53 1.829236 1 Cs px 51 -1.653193 1 Cs py + 54 1.619362 1 Cs py 56 -1.539136 1 Cs px + + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= -9.1D-17, -2.1D-17, -7.3D-17, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.382176 1 Cs d 2 105 1.344861 1 Cs d 0 + 102 1.132009 1 Cs d 2 100 -1.101448 1 Cs d 0 + 112 1.059074 1 Cs d 2 110 -1.030482 1 Cs d 0 + 103 0.921843 1 Cs d -2 98 -0.754995 1 Cs d -2 + 117 -0.727751 1 Cs d 2 108 -0.706350 1 Cs d -2 + + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= -2.1D-17, -1.4D-17, -6.3D-18, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 1.346410 1 Cs d 1 107 1.184536 1 Cs d 2 + 105 1.155347 1 Cs d 0 101 -1.102717 1 Cs d 1 + 111 -1.031669 1 Cs d 1 102 -0.970141 1 Cs d 2 + 100 -0.946236 1 Cs d 0 112 -0.907635 1 Cs d 2 + 110 -0.885270 1 Cs d 0 116 0.708919 1 Cs d 1 + + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= 1.7D-16, -8.6D-17, -4.3D-17, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.854129 1 Cs d -2 98 -1.518541 1 Cs d -2 + 108 -1.420702 1 Cs d -2 107 1.012233 1 Cs d 2 + 113 0.976246 1 Cs d -2 102 -0.829024 1 Cs d 2 + 112 -0.775610 1 Cs d 2 118 -0.678380 1 Cs d -2 + 117 0.532966 1 Cs d 2 123 0.473881 1 Cs d -2 + + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= 7.2D-17, 5.0D-17, 1.3D-16, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 -1.306332 1 Cs d 1 104 1.262066 1 Cs d -1 + 101 1.069892 1 Cs d 1 99 -1.033639 1 Cs d -1 + 111 1.000960 1 Cs d 1 105 0.995587 1 Cs d 0 + 109 -0.967042 1 Cs d -1 100 -0.815391 1 Cs d 0 + 110 -0.762855 1 Cs d 0 116 -0.687817 1 Cs d 1 + + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= 2.1D-17, -5.9D-17, -4.7D-17, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 1.697693 1 Cs d -1 99 -1.390419 1 Cs d -1 + 109 -1.300835 1 Cs d -1 106 0.998100 1 Cs d 1 + 114 0.893879 1 Cs d -1 101 -0.817449 1 Cs d 1 + 105 -0.797190 1 Cs d 0 111 -0.764781 1 Cs d 1 + 100 0.652902 1 Cs d 0 119 -0.621144 1 Cs d -1 + + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 + MO Center= 1.6D-16, -8.7D-17, 4.0D-16, r^2= 5.9D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -7.309578 1 Cs s 14 7.187692 1 Cs s + 16 5.915262 1 Cs s 17 -4.511841 1 Cs s + 13 -4.044615 1 Cs s 18 3.478567 1 Cs s + 19 -2.660366 1 Cs s 20 1.954155 1 Cs s + 21 -1.345487 1 Cs s 22 0.839751 1 Cs s + + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 + MO Center= -1.4D-17, 6.0D-17, -4.6D-17, r^2= 2.8D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 2.302187 1 Cs px 50 -2.092711 1 Cs px + 53 1.747057 1 Cs px 44 -1.721318 1 Cs px + 56 -1.427461 1 Cs px 49 1.367447 1 Cs pz + 52 -1.243022 1 Cs pz 59 1.130311 1 Cs px + 55 1.037712 1 Cs pz 46 -1.022424 1 Cs pz + + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 + MO Center= 4.2D-17, 2.4D-17, -3.2D-17, r^2= 2.8D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.182765 1 Cs py 51 -1.984155 1 Cs py + 54 1.656431 1 Cs py 45 -1.632027 1 Cs py + 57 -1.353414 1 Cs py 49 -1.284867 1 Cs pz + 52 1.167957 1 Cs pz 60 1.071678 1 Cs py + 55 -0.975045 1 Cs pz 46 0.960680 1 Cs pz + + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 + MO Center= -5.4D-17, -4.7D-17, -2.2D-17, r^2= 2.8D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.914047 1 Cs pz 52 -1.739888 1 Cs pz + 48 1.550972 1 Cs py 55 1.452510 1 Cs pz + 46 -1.431110 1 Cs pz 51 -1.409849 1 Cs py + 58 -1.186796 1 Cs pz 54 1.176984 1 Cs py + 45 -1.159643 1 Cs py 47 -1.056069 1 Cs px + + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 + MO Center= -5.0D-17, 4.6D-17, 4.4D-17, r^2= 2.1D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.889298 1 Cs s 14 -5.697694 1 Cs s + 15 4.515991 1 Cs s 12 -3.516898 1 Cs s + 16 -3.401090 1 Cs s 17 2.574774 1 Cs s + 18 -2.000092 1 Cs s 19 1.541377 1 Cs s + 20 -1.138268 1 Cs s 21 0.786320 1 Cs s + + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 + MO Center= 7.6D-19, 3.3D-17, -3.8D-17, r^2= 8.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.726130 1 Cs py 42 -1.538929 1 Cs py + 48 -1.410712 1 Cs py 51 1.138403 1 Cs py + 54 -0.941937 1 Cs py 57 0.779233 1 Cs py + 60 -0.624311 1 Cs py 46 -0.569063 1 Cs pz + 43 0.507348 1 Cs pz 63 0.468539 1 Cs py + + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 + MO Center= 1.1D-17, -7.7D-18, -4.3D-17, r^2= 8.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.366166 1 Cs pz 43 -1.218004 1 Cs pz + 49 -1.116525 1 Cs pz 44 -1.106003 1 Cs px + 41 0.986055 1 Cs px 47 0.903902 1 Cs px + 52 0.901003 1 Cs pz 55 -0.745508 1 Cs pz + 50 -0.729422 1 Cs px 58 0.616734 1 Cs pz + + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 + MO Center= -1.1D-16, -1.2D-17, -8.7D-17, r^2= 8.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.442260 1 Cs px 41 -1.285845 1 Cs px + 47 -1.178715 1 Cs px 46 1.055216 1 Cs pz + 50 0.951188 1 Cs px 43 -0.940777 1 Cs pz + 49 -0.862395 1 Cs pz 53 -0.787032 1 Cs px + 52 0.695927 1 Cs pz 56 0.651085 1 Cs px + + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 + MO Center= 4.4D-18, -1.4D-17, 9.3D-18, r^2= 7.7D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.746343 1 Cs s 13 -4.402187 1 Cs s + 14 3.412519 1 Cs s 11 -2.962519 1 Cs s + 15 -2.561018 1 Cs s 16 1.927038 1 Cs s + 17 -1.472074 1 Cs s 18 1.152212 1 Cs s + 19 -0.892237 1 Cs s 20 0.660780 1 Cs s + + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 + MO Center= 4.5D-18, 1.5D-17, -1.6D-17, r^2= 2.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.073280 1 Cs py 42 -0.972271 1 Cs py + 40 -0.816637 1 Cs pz 43 0.739782 1 Cs pz + 45 0.686072 1 Cs py 46 -0.522018 1 Cs pz + 48 -0.515968 1 Cs py 51 0.418775 1 Cs py + 49 0.392590 1 Cs pz 54 -0.351763 1 Cs py + + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 + MO Center= -1.7D-17, -2.0D-17, -2.8D-17, r^2= 2.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.029940 1 Cs pz 43 -0.933010 1 Cs pz + 39 0.721270 1 Cs py 46 0.658368 1 Cs pz + 42 -0.653390 1 Cs py 38 0.505348 1 Cs px + 49 -0.495133 1 Cs pz 45 0.461057 1 Cs py + 41 -0.457788 1 Cs px 52 0.401865 1 Cs pz + + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 + MO Center= -1.4D-17, -2.9D-18, 1.9D-18, r^2= 2.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.250380 1 Cs px 41 -1.132703 1 Cs px + 44 0.799279 1 Cs px 47 -0.601107 1 Cs px + 50 0.487877 1 Cs px 53 -0.409807 1 Cs px + 39 -0.405246 1 Cs py 42 0.367107 1 Cs py + 56 0.342700 1 Cs px 40 -0.329713 1 Cs pz + + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 + MO Center= -3.1D-18, -2.2D-18, 1.6D-19, r^2= 2.7D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.776508 1 Cs s 12 -3.362918 1 Cs s + 13 2.547320 1 Cs s 10 -2.447131 1 Cs s + 14 -1.892789 1 Cs s 15 1.425638 1 Cs s + 16 -1.083279 1 Cs s 17 0.833656 1 Cs s + 18 -0.655427 1 Cs s 19 0.508807 1 Cs s + + Vector 204 Occ=0.000000D+00 E= 6.687642D+05 + MO Center= 1.8D-17, 1.0D-17, 7.1D-18, r^2= 8.7D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.988765 1 Cs s 11 -2.546400 1 Cs s + 9 -2.005193 1 Cs s 12 1.874342 1 Cs s + 13 -1.372791 1 Cs s 14 1.026934 1 Cs s + 15 -0.781456 1 Cs s 16 0.597982 1 Cs s + 17 -0.462084 1 Cs s 18 0.364106 1 Cs s + + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 + MO Center= -2.3D-17, 4.3D-18, -9.1D-18, r^2= 3.9D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.061972 1 Cs px 38 -0.752784 1 Cs px + 37 0.453832 1 Cs pz 41 0.442243 1 Cs px + 40 -0.321701 1 Cs pz 44 -0.295501 1 Cs px + 36 -0.262010 1 Cs py 47 0.225454 1 Cs px + 43 0.188992 1 Cs pz 39 0.185727 1 Cs py + + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 + MO Center= 2.0D-18, -7.2D-18, -1.2D-17, r^2= 3.9D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.964597 1 Cs pz 40 -0.683759 1 Cs pz + 36 0.637981 1 Cs py 39 -0.452236 1 Cs py + 43 0.401692 1 Cs pz 46 -0.268406 1 Cs pz + 42 0.265678 1 Cs py 35 -0.254816 1 Cs px + 49 0.204781 1 Cs pz 38 0.180628 1 Cs px + + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 + MO Center= -3.7D-18, -8.4D-18, 5.6D-18, r^2= 3.9D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.962667 1 Cs py 39 -0.682392 1 Cs py + 37 -0.515739 1 Cs pz 35 0.457910 1 Cs px + 42 0.400889 1 Cs py 40 0.365585 1 Cs pz + 38 -0.324592 1 Cs px 45 -0.267869 1 Cs py + 43 -0.214772 1 Cs pz 48 0.204372 1 Cs py + + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 + MO Center= -9.6D-20, -1.5D-19, 2.2D-19, r^2= 2.7D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.364471 1 Cs s 10 -1.919494 1 Cs s + 8 -1.650215 1 Cs s 11 1.360374 1 Cs s + 12 -0.973916 1 Cs s 13 0.719755 1 Cs s + 14 -0.544146 1 Cs s 15 0.416890 1 Cs s + 16 -0.320217 1 Cs s 17 0.247945 1 Cs s + + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 + MO Center= -3.6D-19, 1.5D-20, 7.0D-20, r^2= 5.1D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.987873 1 Cs px 35 -0.493075 1 Cs px + 34 0.337529 1 Cs pz 33 -0.305111 1 Cs py + 38 0.236187 1 Cs px 37 -0.168470 1 Cs pz + 36 0.152290 1 Cs py 41 -0.134323 1 Cs px + 44 0.091437 1 Cs px 40 0.080699 1 Cs pz + + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 + MO Center= 3.7D-19, -6.0D-19, -5.6D-19, r^2= 5.1D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.932376 1 Cs pz 33 0.538932 1 Cs py + 37 -0.465375 1 Cs pz 36 -0.268996 1 Cs py + 40 0.222919 1 Cs pz 32 -0.152114 1 Cs px + 39 0.128851 1 Cs py 43 -0.126777 1 Cs pz + 46 0.086301 1 Cs pz 35 0.075924 1 Cs px + + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 + MO Center= 4.3D-20, 4.3D-19, -3.5D-19, r^2= 5.1D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.894075 1 Cs py 34 -0.446834 1 Cs pz + 36 -0.446258 1 Cs py 32 0.428812 1 Cs px + 37 0.223028 1 Cs pz 35 -0.214032 1 Cs px + 39 0.213762 1 Cs py 42 -0.121569 1 Cs py + 40 -0.106832 1 Cs pz 38 0.102523 1 Cs px + + Vector 212 Occ=0.000000D+00 E= 3.788636D+06 + MO Center= -6.0D-21, -1.1D-19, 3.0D-20, r^2= 7.3D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.878793 1 Cs s 9 -1.436682 1 Cs s + 7 -1.410143 1 Cs s 10 0.972021 1 Cs s + 11 -0.672383 1 Cs s 12 0.486557 1 Cs s + 13 -0.363519 1 Cs s 14 0.276653 1 Cs s + 15 -0.212710 1 Cs s 16 0.163685 1 Cs s + + Vector 213 Occ=0.000000D+00 E= 9.115002D+06 + MO Center= -9.3D-21, -4.3D-20, 9.2D-21, r^2= 1.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.394638 1 Cs s 6 -1.197374 1 Cs s + 8 -0.999440 1 Cs s 9 0.641830 1 Cs s + 10 -0.425947 1 Cs s 11 0.298544 1 Cs s + 12 -0.218585 1 Cs s 13 0.164423 1 Cs s + 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193258D+07 + MO Center= 4.6D-21, -1.5D-20, 1.9D-20, r^2= 3.3D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.267698 1 Cs s 5 1.192455 1 Cs s + 7 0.720826 1 Cs s 8 -0.432172 1 Cs s + 9 0.271507 1 Cs s 10 -0.182206 1 Cs s + 4 0.161174 1 Cs s 11 0.129072 1 Cs s + 12 -0.095088 1 Cs s 13 0.071754 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.099361D+07 + MO Center= -4.9D-21, 2.9D-21, 3.1D-21, r^2= 6.8D-09 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.309296 1 Cs s 4 -1.173129 1 Cs s + 6 -0.694800 1 Cs s 7 0.317162 1 Cs s + 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s + 9 0.116766 1 Cs s 10 -0.079017 1 Cs s + 11 0.056263 1 Cs s 2 -0.053589 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.148685D+08 + MO Center= -1.9D-21, 5.5D-21, -3.9D-22, r^2= 1.3D-09 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.299719 1 Cs s 3 -1.104427 1 Cs s + 5 -0.718416 1 Cs s 6 0.305644 1 Cs s + 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s + 8 0.077995 1 Cs s 9 -0.049631 1 Cs s + 10 0.033727 1 Cs s 1 -0.033174 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.497735D+08 + MO Center= 5.1D-22, 5.3D-21, -2.2D-21, r^2= 3.4D-10 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.422409 1 Cs s 2 -1.242480 1 Cs s + 4 -0.798905 1 Cs s 5 0.348898 1 Cs s + 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s + 7 0.061727 1 Cs s 8 -0.036196 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 3.467943D+09 + MO Center= -1.6D-22, -7.3D-22, -6.8D-22, r^2= 5.3D-11 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.377416 1 Cs s 2 -1.340065 1 Cs s + 3 0.697030 1 Cs s 4 -0.302199 1 Cs s + 5 0.126097 1 Cs s 6 -0.051417 1 Cs s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.328426D+03 + MO Center= -1.5D-16, 4.0D-16, -6.3D-18, r^2= 2.4D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.353860 1 Cs s 15 0.329041 1 Cs s + 14 0.188379 1 Cs s 17 0.147481 1 Cs s + 13 0.085109 1 Cs s 12 0.034255 1 Cs s + + Vector 2 Occ=1.000000D+00 E=-2.122354D+02 + MO Center= 4.9D-13, -4.4D-13, 1.3D-13, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.589642 1 Cs s 18 0.415856 1 Cs s + 16 -0.215906 1 Cs s 20 0.166808 1 Cs s + 15 -0.146751 1 Cs s 17 -0.082684 1 Cs s + 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s + + Vector 3 Occ=1.000000D+00 E=-1.901045D+02 + MO Center= -3.9D-13, 5.7D-13, -8.7D-14, r^2= 3.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.309980 1 Cs py 63 0.236739 1 Cs py + 57 0.212801 1 Cs py 59 -0.212100 1 Cs px + 62 -0.161986 1 Cs px 56 -0.145606 1 Cs px + 54 0.097509 1 Cs py 53 -0.066719 1 Cs px + 66 0.065438 1 Cs py 61 -0.050185 1 Cs pz + + Vector 4 Occ=1.000000D+00 E=-1.901045D+02 + MO Center= 2.7D-14, -9.0D-17, -1.3D-13, r^2= 3.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.370913 1 Cs pz 64 0.283275 1 Cs pz + 58 0.254630 1 Cs pz 55 0.116677 1 Cs pz + 67 0.078302 1 Cs pz 59 -0.077230 1 Cs px + 62 -0.058982 1 Cs px 56 -0.053018 1 Cs px + 52 0.040818 1 Cs pz + + Vector 5 Occ=1.000000D+00 E=-1.901045D+02 + MO Center= -1.7D-13, -1.2D-13, -3.2D-14, r^2= 3.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.304371 1 Cs px 62 0.232455 1 Cs px + 60 0.217837 1 Cs py 56 0.208950 1 Cs px + 63 0.166367 1 Cs py 57 0.149544 1 Cs py + 53 0.095745 1 Cs px 54 0.068524 1 Cs py + 65 0.064254 1 Cs px 61 0.059143 1 Cs pz + + Vector 6 Occ=1.000000D+00 E=-4.576573D+01 + MO Center= 3.9D-11, -1.8D-11, 9.2D-11, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.881682 1 Cs s 19 -0.614441 1 Cs s + 22 0.396826 1 Cs s 18 -0.295468 1 Cs s + 16 0.106036 1 Cs s 15 0.068538 1 Cs s + 17 0.043425 1 Cs s 14 0.032623 1 Cs s + + Vector 7 Occ=1.000000D+00 E=-3.847591D+01 + MO Center= -3.0D-11, 5.8D-11, -4.3D-11, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.419372 1 Cs py 70 -0.305167 1 Cs pz + 68 -0.219576 1 Cs px 66 0.218214 1 Cs py + 72 0.196949 1 Cs py 60 -0.159258 1 Cs py + 67 -0.158789 1 Cs pz 73 -0.143315 1 Cs pz + 61 0.115889 1 Cs pz 65 -0.114253 1 Cs px + + Vector 8 Occ=1.000000D+00 E=-3.847591D+01 + MO Center= -3.3D-11, -2.3D-11, -8.9D-12, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.445399 1 Cs px 69 0.322264 1 Cs py + 65 0.231757 1 Cs px 71 0.209172 1 Cs px + 59 -0.169142 1 Cs px 66 0.167685 1 Cs py + 72 0.151344 1 Cs py 60 -0.122381 1 Cs py + 70 0.122390 1 Cs pz 56 -0.108648 1 Cs px + + Vector 9 Occ=1.000000D+00 E=-3.847591D+01 + MO Center= 2.5D-11, -1.8D-11, -3.9D-11, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.457283 1 Cs pz 68 -0.265743 1 Cs px + 67 0.237940 1 Cs pz 73 0.214752 1 Cs pz + 69 0.193615 1 Cs py 61 -0.173655 1 Cs pz + 65 -0.138276 1 Cs px 71 -0.124800 1 Cs px + 58 -0.111547 1 Cs pz 59 0.100917 1 Cs px + + Vector 10 Occ=1.000000D+00 E=-2.781247D+01 + MO Center= -1.0D-12, 1.1D-12, -1.5D-12, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.364892 1 Cs d 0 135 0.336238 1 Cs d 0 + 125 0.220393 1 Cs d 0 140 0.123557 1 Cs d 0 + 120 0.087488 1 Cs d 0 128 0.081756 1 Cs d -2 + 133 0.075336 1 Cs d -2 129 -0.065876 1 Cs d -1 + 134 -0.060703 1 Cs d -1 123 0.049380 1 Cs d -2 + + Vector 11 Occ=1.000000D+00 E=-2.781247D+01 + MO Center= -4.3D-14, -3.5D-14, 2.2D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.306816 1 Cs d -2 133 0.282723 1 Cs d -2 + 131 0.200054 1 Cs d 1 123 0.185315 1 Cs d -2 + 136 0.184345 1 Cs d 1 126 0.120832 1 Cs d 1 + 138 0.103892 1 Cs d -2 129 0.078147 1 Cs d -1 + 118 0.073564 1 Cs d -2 130 -0.073150 1 Cs d 0 + + Vector 12 Occ=1.000000D+00 E=-2.781247D+01 + MO Center= -4.1D-13, -2.7D-13, -1.6D-13, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.274719 1 Cs d -1 134 0.253146 1 Cs d -1 + 131 -0.239878 1 Cs d 1 136 -0.221042 1 Cs d 1 + 124 0.165929 1 Cs d -1 126 -0.144885 1 Cs d 1 + 128 0.095525 1 Cs d -2 139 0.093023 1 Cs d -1 + 133 0.088023 1 Cs d -2 141 -0.081226 1 Cs d 1 + + Vector 13 Occ=1.000000D+00 E=-2.781247D+01 + MO Center= 6.6D-14, 1.6D-13, 5.0D-14, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.356069 1 Cs d 2 137 0.328108 1 Cs d 2 + 127 0.215064 1 Cs d 2 142 0.120570 1 Cs d 2 + 128 0.089946 1 Cs d -2 131 -0.087789 1 Cs d 1 + 122 0.085373 1 Cs d 2 133 0.082883 1 Cs d -2 + 136 -0.080895 1 Cs d 1 129 -0.057076 1 Cs d -1 + + Vector 14 Occ=1.000000D+00 E=-2.781247D+01 + MO Center= 8.9D-14, -7.3D-14, -1.1D-13, r^2= 2.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.238057 1 Cs d -1 134 0.219363 1 Cs d -1 + 131 0.198905 1 Cs d 1 136 0.183286 1 Cs d 1 + 128 -0.166765 1 Cs d -2 133 -0.153669 1 Cs d -2 + 124 0.143785 1 Cs d -1 132 0.128852 1 Cs d 2 + 126 0.120138 1 Cs d 1 137 0.118734 1 Cs d 2 + + Vector 15 Occ=1.000000D+00 E=-9.327653D+00 + MO Center= -1.0D-12, 3.3D-12, 2.2D-12, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.961887 1 Cs s 21 0.877515 1 Cs s + 24 -0.579736 1 Cs s 22 0.489872 1 Cs s + 19 -0.335449 1 Cs s 18 -0.152302 1 Cs s + 16 0.049503 1 Cs s 15 0.031886 1 Cs s + + Vector 16 Occ=1.000000D+00 E=-6.897862D+00 + MO Center= 9.3D-13, 1.1D-12, 1.4D-12, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.514006 1 Cs pz 79 0.427863 1 Cs pz + 70 -0.353822 1 Cs pz 75 -0.289667 1 Cs py + 78 -0.241121 1 Cs py 69 0.199396 1 Cs py + 67 -0.159847 1 Cs pz 74 0.146488 1 Cs px + 77 0.121938 1 Cs px 68 -0.100837 1 Cs px + + Vector 17 Occ=1.000000D+00 E=-6.897862D+00 + MO Center= -9.3D-14, -7.2D-13, 8.3D-14, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.534385 1 Cs py 78 0.444826 1 Cs py + 69 -0.367850 1 Cs py 76 0.281549 1 Cs pz + 79 0.234363 1 Cs pz 70 -0.193807 1 Cs pz + 66 -0.166184 1 Cs py 60 0.088120 1 Cs py + 67 -0.087557 1 Cs pz 74 0.068784 1 Cs px + + Vector 18 Occ=1.000000D+00 E=-6.897862D+00 + MO Center= 2.0D-12, 9.2D-13, 1.1D-12, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.585985 1 Cs px 77 0.487778 1 Cs px + 68 -0.403369 1 Cs px 65 -0.182231 1 Cs px + 76 -0.161543 1 Cs pz 79 -0.134470 1 Cs pz + 70 0.111200 1 Cs pz 59 0.096629 1 Cs px + 80 0.063214 1 Cs px 56 0.060679 1 Cs px + + Vector 19 Occ=1.000000D+00 E=-3.252877D+00 + MO Center= -1.2D-12, -4.9D-13, -9.9D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.357822 1 Cs d 2 152 0.276569 1 Cs d 2 + 144 -0.253355 1 Cs d -1 149 -0.195824 1 Cs d -1 + 146 -0.169527 1 Cs d 1 142 0.151951 1 Cs d 2 + 143 -0.139602 1 Cs d -2 151 -0.131032 1 Cs d 1 + 132 -0.121181 1 Cs d 2 139 -0.107589 1 Cs d -1 + + Vector 20 Occ=1.000000D+00 E=-3.252877D+00 + MO Center= 4.9D-13, -4.8D-14, -1.6D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 0.408780 1 Cs d 1 151 0.315956 1 Cs d 1 + 143 -0.238343 1 Cs d -2 148 -0.184221 1 Cs d -2 + 141 0.173591 1 Cs d 1 131 -0.138439 1 Cs d 1 + 147 0.110240 1 Cs d 2 138 -0.101214 1 Cs d -2 + 145 -0.090622 1 Cs d 0 136 -0.088996 1 Cs d 1 + + Vector 21 Occ=1.000000D+00 E=-3.252877D+00 + MO Center= -4.8D-13, 2.7D-13, 1.3D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.329372 1 Cs d 0 144 -0.286832 1 Cs d -1 + 150 0.254580 1 Cs d 0 149 -0.221699 1 Cs d -1 + 147 -0.164033 1 Cs d 2 146 0.149479 1 Cs d 1 + 140 0.139870 1 Cs d 0 152 -0.126785 1 Cs d 2 + 139 -0.121805 1 Cs d -1 151 0.115536 1 Cs d 1 + + Vector 22 Occ=1.000000D+00 E=-3.252877D+00 + MO Center= 2.6D-14, -7.0D-13, -8.4D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.351322 1 Cs d 0 144 0.312410 1 Cs d -1 + 150 0.271545 1 Cs d 0 149 0.241469 1 Cs d -1 + 140 0.149191 1 Cs d 0 139 0.132666 1 Cs d -1 + 147 0.131260 1 Cs d 2 130 -0.118980 1 Cs d 0 + 129 -0.105801 1 Cs d -1 152 0.101454 1 Cs d 2 + + Vector 23 Occ=1.000000D+00 E=-3.252877D+00 + MO Center= 7.6D-14, 7.1D-14, 3.7D-13, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.397029 1 Cs d -2 148 0.306873 1 Cs d -2 + 147 0.245003 1 Cs d 2 152 0.189368 1 Cs d 2 + 138 0.168600 1 Cs d -2 146 0.161719 1 Cs d 1 + 128 -0.134459 1 Cs d -2 151 0.124997 1 Cs d 1 + 142 0.104042 1 Cs d 2 133 -0.086438 1 Cs d -2 + + Vector 24 Occ=1.000000D+00 E=-1.307530D+00 + MO Center= 2.3D-12, 7.2D-11, 6.3D-11, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.778359 1 Cs s 24 -0.670111 1 Cs s + 25 0.655568 1 Cs s 23 -0.601319 1 Cs s + 21 0.393627 1 Cs s 22 0.220390 1 Cs s + 19 -0.130108 1 Cs s 18 -0.058729 1 Cs s + 28 0.027546 1 Cs s + + Vector 25 Occ=1.000000D+00 E=-6.795694D-01 + MO Center= -1.5D-12, 8.0D-11, 6.7D-11, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.654519 1 Cs px 80 0.357797 1 Cs px + 74 -0.283175 1 Cs px 77 -0.283456 1 Cs px + 86 0.170023 1 Cs px 68 0.151665 1 Cs px + 84 -0.150251 1 Cs py 81 -0.082136 1 Cs py + 65 0.065431 1 Cs px 75 0.065006 1 Cs py + + Vector 26 Occ=1.000000D+00 E=-6.795694D-01 + MO Center= 1.9D-12, 8.1D-11, 6.6D-11, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.483946 1 Cs pz 84 0.456751 1 Cs py + 82 -0.264553 1 Cs pz 81 0.249686 1 Cs py + 76 0.209378 1 Cs pz 79 0.209585 1 Cs pz + 75 -0.197612 1 Cs py 78 -0.197808 1 Cs py + 88 -0.125713 1 Cs pz 87 0.118649 1 Cs py + + Vector 27 Occ=1.000000D+00 E=-6.795694D-01 + MO Center= 3.0D-12, 8.7D-11, 7.6D-11, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.469126 1 Cs py 85 0.465582 1 Cs pz + 81 0.256451 1 Cs py 82 0.254514 1 Cs pz + 75 -0.202966 1 Cs py 78 -0.203167 1 Cs py + 76 -0.201433 1 Cs pz 79 -0.201632 1 Cs pz + 87 0.121864 1 Cs py 88 0.120943 1 Cs pz + + Vector 28 Occ=0.000000D+00 E= 1.632123D-03 + MO Center= 3.3D-10, 2.6D-08, 2.2D-08, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.256559 1 Cs s 30 -0.512969 1 Cs s + 29 0.344520 1 Cs s 26 -0.107353 1 Cs s + 28 -0.050476 1 Cs s 25 -0.046860 1 Cs s + 24 0.043384 1 Cs s 23 0.043024 1 Cs s + + Vector 29 Occ=0.000000D+00 E= 9.720288D-03 + MO Center= 4.8D-10, 9.9D-09, 8.5D-09, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.759754 1 Cs s 31 -1.923284 1 Cs s + 29 -0.864906 1 Cs s 28 0.454146 1 Cs s + 27 -0.176886 1 Cs s 25 -0.104604 1 Cs s + 26 -0.088690 1 Cs s 24 0.083353 1 Cs s + 23 0.056958 1 Cs s 21 -0.040052 1 Cs s + + Vector 30 Occ=0.000000D+00 E= 1.365979D-02 + MO Center= 3.3D-09, -6.1D-10, 2.8D-09, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.033806 1 Cs px 96 -0.646304 1 Cs py + 97 0.503283 1 Cs pz 92 -0.422747 1 Cs px + 93 0.264289 1 Cs py 94 -0.205804 1 Cs pz + 89 0.173226 1 Cs px 90 -0.108296 1 Cs py + 91 0.084331 1 Cs pz 86 -0.069652 1 Cs px + + Vector 31 Occ=0.000000D+00 E= 1.365979D-02 + MO Center= -4.8D-09, -2.7D-08, -2.6D-08, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.955272 1 Cs py 97 0.895066 1 Cs pz + 93 -0.390632 1 Cs py 94 -0.366013 1 Cs pz + 95 0.161466 1 Cs px 90 0.160067 1 Cs py + 91 0.149979 1 Cs pz 92 -0.066027 1 Cs px + 87 -0.064361 1 Cs py 88 -0.060304 1 Cs pz + + Vector 32 Occ=0.000000D+00 E= 1.365979D-02 + MO Center= 6.5D-10, 1.9D-09, 5.8D-10, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.827842 1 Cs pz 95 0.803077 1 Cs px + 96 0.639926 1 Cs py 94 0.338523 1 Cs pz + 92 -0.328396 1 Cs px 93 -0.261680 1 Cs py + 91 -0.138715 1 Cs pz 89 0.134565 1 Cs px + 90 0.107227 1 Cs py 88 0.055775 1 Cs pz + + Vector 33 Occ=0.000000D+00 E= 3.515614D-02 + MO Center= 1.4D-10, 1.4D-08, 1.2D-08, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -4.113863 1 Cs s 29 4.017730 1 Cs s + 31 1.497191 1 Cs s 28 -1.215706 1 Cs s + 27 0.404538 1 Cs s 26 -0.387099 1 Cs s + 23 0.112935 1 Cs s 24 0.068465 1 Cs s + 21 -0.050024 1 Cs s 25 -0.048043 1 Cs s + + Vector 34 Occ=0.000000D+00 E= 5.025593D-02 + MO Center= 7.5D-09, -2.0D-09, 5.7D-09, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 1.699183 1 Cs py 92 -1.294758 1 Cs px + 96 -0.961772 1 Cs py 95 0.732859 1 Cs px + 90 -0.504746 1 Cs py 89 0.384611 1 Cs px + 94 0.230900 1 Cs pz 84 -0.141011 1 Cs py + 87 0.140584 1 Cs py 97 -0.130694 1 Cs pz + + Vector 35 Occ=0.000000D+00 E= 5.025593D-02 + MO Center= 1.6D-09, 1.0D-08, 5.0D-09, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.599867 1 Cs pz 92 -1.027754 1 Cs px + 93 -1.000541 1 Cs py 97 -0.905558 1 Cs pz + 95 0.581730 1 Cs px 96 0.566327 1 Cs py + 91 -0.475244 1 Cs pz 89 0.305296 1 Cs px + 90 0.297213 1 Cs py 85 -0.132769 1 Cs pz + + Vector 36 Occ=0.000000D+00 E= 5.025593D-02 + MO Center= -1.0D-08, 2.8D-09, -2.7D-09, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 1.415643 1 Cs pz 92 1.372684 1 Cs px + 93 0.853599 1 Cs py 97 -0.801283 1 Cs pz + 95 -0.776967 1 Cs px 96 -0.483154 1 Cs py + 91 -0.420520 1 Cs pz 89 -0.407758 1 Cs px + 90 -0.253563 1 Cs py 85 -0.117481 1 Cs pz + + Vector 37 Occ=0.000000D+00 E= 7.312445D-02 + MO Center= 3.8D-09, -4.0D-09, 1.1D-09, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.609253 1 Cs d -2 171 0.567037 1 Cs d 1 + 172 0.514783 1 Cs d 2 169 0.367912 1 Cs d -1 + 170 0.187518 1 Cs d 0 158 0.094101 1 Cs d -2 + 163 -0.088752 1 Cs d -2 161 0.087581 1 Cs d 1 + 166 -0.082602 1 Cs d 1 162 0.079510 1 Cs d 2 + + Vector 38 Occ=0.000000D+00 E= 7.312445D-02 + MO Center= -3.1D-09, -6.6D-09, -1.1D-08, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.784934 1 Cs d 0 169 0.601436 1 Cs d -1 + 168 -0.271105 1 Cs d -2 171 -0.250474 1 Cs d 1 + 160 0.121235 1 Cs d 0 172 -0.119010 1 Cs d 2 + 165 -0.114344 1 Cs d 0 159 0.092894 1 Cs d -1 + 164 -0.087613 1 Cs d -1 158 -0.041873 1 Cs d -2 + + Vector 39 Occ=0.000000D+00 E= 7.312445D-02 + MO Center= 7.5D-10, -9.7D-09, -7.8D-09, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.623705 1 Cs d 1 172 -0.594057 1 Cs d 2 + 169 0.460149 1 Cs d -1 170 -0.331485 1 Cs d 0 + 168 -0.254390 1 Cs d -2 161 0.096333 1 Cs d 1 + 162 -0.091754 1 Cs d 2 166 -0.090857 1 Cs d 1 + 167 0.086538 1 Cs d 2 159 0.071071 1 Cs d -1 + + Vector 40 Occ=0.000000D+00 E= 7.312445D-02 + MO Center= 4.4D-09, -6.6D-09, 1.3D-10, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.711766 1 Cs d -2 172 -0.704282 1 Cs d 2 + 170 0.274266 1 Cs d 0 169 -0.209772 1 Cs d -1 + 158 0.109934 1 Cs d -2 162 -0.108779 1 Cs d 2 + 163 -0.103685 1 Cs d -2 167 0.102595 1 Cs d 2 + 171 -0.079968 1 Cs d 1 160 0.042361 1 Cs d 0 + + Vector 41 Occ=0.000000D+00 E= 7.312445D-02 + MO Center= -4.9D-09, -4.4D-09, -7.6D-09, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.612715 1 Cs d -1 171 -0.590401 1 Cs d 1 + 170 -0.540238 1 Cs d 0 168 0.335012 1 Cs d -2 + 159 0.094636 1 Cs d -1 161 -0.091189 1 Cs d 1 + 164 -0.089256 1 Cs d -1 166 0.086006 1 Cs d 1 + 160 -0.083441 1 Cs d 0 165 0.078698 1 Cs d 0 + + Vector 42 Occ=0.000000D+00 E= 1.144617D-01 + MO Center= 1.7D-10, 7.2D-09, 6.0D-09, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -5.521046 1 Cs s 28 5.283726 1 Cs s + 30 3.060298 1 Cs s 27 -1.951435 1 Cs s + 31 -0.886050 1 Cs s 25 -0.442534 1 Cs s + 24 0.295256 1 Cs s 26 0.238053 1 Cs s + 21 -0.110010 1 Cs s 23 0.084432 1 Cs s + + Vector 43 Occ=0.000000D+00 E= 1.548137D-01 + MO Center= 3.7D-10, 7.4D-09, 5.9D-09, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 1.882843 1 Cs pz 89 -1.682814 1 Cs px + 94 -1.524814 1 Cs pz 92 1.362821 1 Cs px + 90 -1.325254 1 Cs py 93 1.073252 1 Cs py + 88 -0.662125 1 Cs pz 86 0.591782 1 Cs px + 97 0.527849 1 Cs pz 95 -0.471771 1 Cs px + + Vector 44 Occ=0.000000D+00 E= 1.548137D-01 + MO Center= -7.0D-10, 7.5D-09, 5.5D-09, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 2.293798 1 Cs px 92 -1.857624 1 Cs px + 91 1.513310 1 Cs pz 94 -1.225549 1 Cs pz + 86 -0.806642 1 Cs px 90 -0.762654 1 Cs py + 95 0.643058 1 Cs px 93 0.617632 1 Cs py + 88 -0.532174 1 Cs pz 97 0.424251 1 Cs pz + + Vector 45 Occ=0.000000D+00 E= 1.548137D-01 + MO Center= 6.2D-10, 1.1D-09, 2.3D-09, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 2.407347 1 Cs py 93 -1.949582 1 Cs py + 91 1.515933 1 Cs pz 94 -1.227673 1 Cs pz + 87 -0.846573 1 Cs py 96 0.674891 1 Cs py + 88 -0.533096 1 Cs pz 97 0.424986 1 Cs pz + 89 -0.199714 1 Cs px 81 -0.178817 1 Cs py + + Vector 46 Occ=0.000000D+00 E= 1.717577D-01 + MO Center= 4.9D-10, 5.0D-10, -5.7D-10, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.663710 1 Cs d -1 167 0.571277 1 Cs d 2 + 165 -0.531057 1 Cs d 0 169 -0.509896 1 Cs d -1 + 166 0.465030 1 Cs d 1 172 -0.438884 1 Cs d 2 + 170 0.407985 1 Cs d 0 171 -0.357260 1 Cs d 1 + 163 0.250668 1 Cs d -2 168 -0.192576 1 Cs d -2 + + Vector 47 Occ=0.000000D+00 E= 1.717577D-01 + MO Center= -2.3D-10, -5.2D-09, -8.3D-09, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.865131 1 Cs d 0 164 0.738288 1 Cs d -1 + 170 -0.664638 1 Cs d 0 169 -0.567191 1 Cs d -1 + 163 0.155633 1 Cs d -2 160 0.133063 1 Cs d 0 + 155 0.122664 1 Cs d 0 168 -0.119565 1 Cs d -2 + 159 0.113554 1 Cs d -1 154 0.104680 1 Cs d -1 + + Vector 48 Occ=0.000000D+00 E= 1.717577D-01 + MO Center= -2.2D-10, -9.1D-09, -3.6D-09, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.905977 1 Cs d 2 172 -0.696018 1 Cs d 2 + 165 0.490144 1 Cs d 0 164 -0.458863 1 Cs d -1 + 170 -0.376554 1 Cs d 0 169 0.352522 1 Cs d -1 + 166 0.183145 1 Cs d 1 163 -0.151138 1 Cs d -2 + 171 -0.140701 1 Cs d 1 162 0.139345 1 Cs d 2 + + Vector 49 Occ=0.000000D+00 E= 1.717577D-01 + MO Center= 2.0D-09, -5.8D-09, 2.1D-10, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 1.097530 1 Cs d -2 168 -0.843179 1 Cs d -2 + 164 -0.334439 1 Cs d -1 169 0.256933 1 Cs d -1 + 158 0.168808 1 Cs d -2 153 0.155616 1 Cs d -2 + 165 0.089603 1 Cs d 0 148 -0.075895 1 Cs d -2 + 170 -0.068837 1 Cs d 0 143 -0.068010 1 Cs d -2 + + Vector 50 Occ=0.000000D+00 E= 1.717577D-01 + MO Center= -2.4D-09, -4.1D-10, -4.8D-09, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 1.033836 1 Cs d 1 171 -0.794246 1 Cs d 1 + 167 -0.420035 1 Cs d 2 172 0.322692 1 Cs d 2 + 165 0.221886 1 Cs d 0 170 -0.170465 1 Cs d 0 + 161 0.159011 1 Cs d 1 156 0.146585 1 Cs d 1 + 164 -0.141392 1 Cs d -1 163 -0.116215 1 Cs d -2 + + Vector 51 Occ=0.000000D+00 E= 3.071343D-01 + MO Center= -9.2D-11, -7.9D-11, -4.7D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 197 0.732591 1 Cs f 0 199 -0.469788 1 Cs f 2 + 198 0.441200 1 Cs f 1 200 -0.356276 1 Cs f 3 + 195 -0.280081 1 Cs f -2 194 0.199955 1 Cs f -3 + 190 -0.129079 1 Cs f 0 196 -0.089247 1 Cs f -1 + 192 0.082774 1 Cs f 2 191 -0.077737 1 Cs f 1 + + Vector 52 Occ=0.000000D+00 E= 3.071343D-01 + MO Center= 1.9D-10, -5.0D-10, -5.3D-11, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 0.986478 1 Cs f -3 195 -0.325729 1 Cs f -2 + 198 -0.263095 1 Cs f 1 187 -0.173813 1 Cs f -3 + 200 0.158665 1 Cs f 3 197 -0.108493 1 Cs f 0 + 196 -0.102767 1 Cs f -1 199 0.096995 1 Cs f 2 + 180 0.088285 1 Cs f -3 188 0.057392 1 Cs f -2 + + Vector 53 Occ=0.000000D+00 E= 3.071343D-01 + MO Center= -5.4D-11, -5.5D-10, -7.2D-11, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 200 0.910985 1 Cs f 3 198 0.486283 1 Cs f 1 + 195 -0.276483 1 Cs f -2 193 -0.160511 1 Cs f 3 + 196 -0.156708 1 Cs f -1 194 -0.120691 1 Cs f -3 + 197 0.119608 1 Cs f 0 199 0.095575 1 Cs f 2 + 191 -0.085681 1 Cs f 1 186 0.081529 1 Cs f 3 + + Vector 54 Occ=0.000000D+00 E= 3.071343D-01 + MO Center= -1.3D-10, -3.1D-10, -4.6D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 196 0.809087 1 Cs f -1 195 -0.454327 1 Cs f -2 + 198 -0.442883 1 Cs f 1 197 0.256805 1 Cs f 0 + 200 0.193332 1 Cs f 3 194 -0.174959 1 Cs f -3 + 189 -0.142558 1 Cs f -1 199 -0.119396 1 Cs f 2 + 188 0.080050 1 Cs f -2 191 0.078034 1 Cs f 1 + + Vector 55 Occ=0.000000D+00 E= 3.071343D-01 + MO Center= -2.3D-10, -6.1D-10, -3.9D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.831052 1 Cs f 2 197 0.438064 1 Cs f 0 + 195 -0.329915 1 Cs f -2 196 -0.301059 1 Cs f -1 + 200 -0.215535 1 Cs f 3 198 -0.199661 1 Cs f 1 + 194 -0.192416 1 Cs f -3 192 -0.146428 1 Cs f 2 + 190 -0.077185 1 Cs f 0 185 0.074375 1 Cs f 2 + + Vector 56 Occ=0.000000D+00 E= 3.071343D-01 + MO Center= 6.7D-11, -2.7D-10, -3.3D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 196 0.645778 1 Cs f -1 198 0.598582 1 Cs f 1 + 199 0.510745 1 Cs f 2 194 0.284999 1 Cs f -3 + 195 0.258522 1 Cs f -2 200 -0.145288 1 Cs f 3 + 189 -0.113783 1 Cs f -1 191 -0.105467 1 Cs f 1 + 192 -0.089991 1 Cs f 2 182 0.057794 1 Cs f -1 + + Vector 57 Occ=0.000000D+00 E= 3.071343D-01 + MO Center= 1.8D-10, -4.7D-10, -6.1D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.749863 1 Cs f -2 197 0.620276 1 Cs f 0 + 200 0.344136 1 Cs f 3 198 -0.332738 1 Cs f 1 + 194 0.169780 1 Cs f -3 188 -0.132122 1 Cs f -2 + 190 -0.109290 1 Cs f 0 181 0.067109 1 Cs f -2 + 193 -0.060635 1 Cs f 3 191 0.058627 1 Cs f 1 + + Vector 58 Occ=0.000000D+00 E= 3.879161D-01 + MO Center= 4.0D-11, 1.8D-09, 1.5D-09, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 6.707865 1 Cs s 28 -6.080045 1 Cs s + 26 -3.739902 1 Cs s 29 3.698370 1 Cs s + 30 -1.706981 1 Cs s 25 0.615015 1 Cs s + 23 0.568458 1 Cs s 31 0.479475 1 Cs s + 22 -0.248267 1 Cs s 24 -0.137176 1 Cs s + + Vector 59 Occ=0.000000D+00 E= 4.571888D-01 + MO Center= -6.0D-11, -3.3D-10, -2.0D-10, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 1.111282 1 Cs d 2 162 -0.947296 1 Cs d 2 + 166 -0.822361 1 Cs d 1 161 0.701010 1 Cs d 1 + 163 0.568998 1 Cs d -2 158 -0.485034 1 Cs d -2 + 172 -0.471955 1 Cs d 2 165 0.369233 1 Cs d 0 + 171 0.349252 1 Cs d 1 160 -0.314747 1 Cs d 0 + + Vector 60 Occ=0.000000D+00 E= 4.571888D-01 + MO Center= -4.6D-11, -1.1D-10, -1.8D-10, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.933872 1 Cs d 0 166 -0.851619 1 Cs d 1 + 160 -0.796066 1 Cs d 0 161 0.725950 1 Cs d 1 + 167 -0.626862 1 Cs d 2 163 -0.603645 1 Cs d -2 + 162 0.534359 1 Cs d 2 158 0.514568 1 Cs d -2 + 170 -0.396610 1 Cs d 0 171 0.361678 1 Cs d 1 + + Vector 61 Occ=0.000000D+00 E= 4.571888D-01 + MO Center= 5.3D-11, -2.0D-10, -1.8D-10, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.116763 1 Cs d -1 159 -0.951969 1 Cs d -1 + 165 -0.657974 1 Cs d 0 163 -0.630748 1 Cs d -2 + 160 0.560881 1 Cs d 0 158 0.537673 1 Cs d -2 + 166 -0.531644 1 Cs d 1 169 -0.474283 1 Cs d -1 + 161 0.453193 1 Cs d 1 170 0.279438 1 Cs d 0 + + Vector 62 Occ=0.000000D+00 E= 4.571888D-01 + MO Center= 8.5D-11, -3.0D-10, -2.8D-10, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.891351 1 Cs d 0 166 0.829365 1 Cs d 1 + 160 -0.759820 1 Cs d 0 161 -0.706980 1 Cs d 1 + 164 0.587307 1 Cs d -1 167 0.550019 1 Cs d 2 + 159 -0.500642 1 Cs d -1 163 -0.492882 1 Cs d -2 + 162 -0.468856 1 Cs d 2 158 0.420151 1 Cs d -2 + + Vector 63 Occ=0.000000D+00 E= 4.571888D-01 + MO Center= -2.5D-11, -3.4D-10, -2.3D-10, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 1.021673 1 Cs d -2 158 -0.870910 1 Cs d -2 + 164 0.872469 1 Cs d -1 159 -0.743724 1 Cs d -1 + 167 -0.655864 1 Cs d 2 162 0.559082 1 Cs d 2 + 168 -0.433899 1 Cs d -2 165 0.369932 1 Cs d 0 + 169 -0.370533 1 Cs d -1 160 -0.315343 1 Cs d 0 + + Vector 64 Occ=0.000000D+00 E= 5.075919D-01 + MO Center= -1.3D-09, -8.5D-10, -9.4D-10, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 2.862732 1 Cs px 89 -2.237752 1 Cs px + 83 -1.613951 1 Cs px 88 1.577630 1 Cs pz + 87 1.301091 1 Cs py 91 -1.233208 1 Cs pz + 92 1.121875 1 Cs px 90 -1.017042 1 Cs py + 85 -0.889437 1 Cs pz 84 -0.733529 1 Cs py + + Vector 65 Occ=0.000000D+00 E= 5.075919D-01 + MO Center= 1.3D-09, -1.5D-09, -1.5D-09, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -2.055528 1 Cs pz 86 2.040448 1 Cs px + 87 -1.997088 1 Cs py 91 1.606774 1 Cs pz + 89 -1.594986 1 Cs px 90 1.561092 1 Cs py + 85 1.158866 1 Cs pz 83 -1.150364 1 Cs px + 84 1.125919 1 Cs py 94 -0.805541 1 Cs pz + + Vector 66 Occ=0.000000D+00 E= 5.075919D-01 + MO Center= -1.7D-11, -5.0D-10, 4.0D-11, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 2.587622 1 Cs py 88 -2.379679 1 Cs pz + 90 -2.022703 1 Cs py 91 1.860157 1 Cs pz + 84 -1.458850 1 Cs py 85 1.341616 1 Cs pz + 93 1.014063 1 Cs py 94 -0.932572 1 Cs pz + 96 -0.311579 1 Cs py 97 0.286540 1 Cs pz + + Vector 67 Occ=0.000000D+00 E= 7.503174D-01 + MO Center= -4.8D-11, -3.8D-11, -9.9D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 191 -0.713447 1 Cs f 1 188 0.671908 1 Cs f -2 + 190 -0.582937 1 Cs f 0 198 0.412987 1 Cs f 1 + 195 -0.388941 1 Cs f -2 197 0.337439 1 Cs f 0 + 189 0.247120 1 Cs f -1 193 0.200976 1 Cs f 3 + 187 0.195407 1 Cs f -3 192 -0.149380 1 Cs f 2 + + Vector 68 Occ=0.000000D+00 E= 7.503174D-01 + MO Center= 4.4D-11, -4.4D-11, -1.9D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 189 -0.713259 1 Cs f -1 188 0.704673 1 Cs f -2 + 187 -0.512344 1 Cs f -3 196 0.412878 1 Cs f -1 + 195 -0.407907 1 Cs f -2 193 -0.299380 1 Cs f 3 + 194 0.296576 1 Cs f -3 191 0.289206 1 Cs f 1 + 200 0.173299 1 Cs f 3 198 -0.167410 1 Cs f 1 + + Vector 69 Occ=0.000000D+00 E= 7.503174D-01 + MO Center= 8.9D-12, -4.8D-11, -3.2D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.824445 1 Cs f 3 190 0.703768 1 Cs f 0 + 200 -0.477239 1 Cs f 3 197 -0.407383 1 Cs f 0 + 191 -0.334579 1 Cs f 1 189 -0.326036 1 Cs f -1 + 188 0.192885 1 Cs f -2 198 0.193675 1 Cs f 1 + 196 0.188730 1 Cs f -1 179 0.134639 1 Cs f 3 + + Vector 70 Occ=0.000000D+00 E= 7.503174D-01 + MO Center= 2.9D-12, -8.6D-11, -7.7D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 0.812129 1 Cs f -3 192 0.646895 1 Cs f 2 + 189 -0.574905 1 Cs f -1 194 -0.470110 1 Cs f -3 + 199 -0.374462 1 Cs f 2 196 0.332790 1 Cs f -1 + 190 -0.214311 1 Cs f 0 173 0.132628 1 Cs f -3 + 197 0.124056 1 Cs f 0 178 0.105644 1 Cs f 2 + + Vector 71 Occ=0.000000D+00 E= 7.503174D-01 + MO Center= 5.1D-11, 2.9D-12, 5.9D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.696128 1 Cs f 3 190 -0.619945 1 Cs f 0 + 191 0.461669 1 Cs f 1 192 0.441862 1 Cs f 2 + 200 -0.402961 1 Cs f 3 187 -0.366201 1 Cs f -3 + 197 0.358862 1 Cs f 0 198 -0.267242 1 Cs f 1 + 199 -0.255776 1 Cs f 2 194 0.211979 1 Cs f -3 + + Vector 72 Occ=0.000000D+00 E= 7.503174D-01 + MO Center= -7.8D-11, -5.3D-12, 1.6D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.689733 1 Cs f 2 191 0.661925 1 Cs f 1 + 187 0.567270 1 Cs f -3 199 0.399260 1 Cs f 2 + 198 -0.383163 1 Cs f 1 193 0.367132 1 Cs f 3 + 194 -0.328370 1 Cs f -3 188 0.297914 1 Cs f -2 + 200 -0.212518 1 Cs f 3 195 -0.172451 1 Cs f -2 + + Vector 73 Occ=0.000000D+00 E= 7.503174D-01 + MO Center= 1.4D-11, -4.0D-11, -2.6D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 189 0.645312 1 Cs f -1 188 0.605465 1 Cs f -2 + 192 0.574371 1 Cs f 2 190 0.423055 1 Cs f 0 + 196 -0.373546 1 Cs f -1 195 -0.350480 1 Cs f -2 + 199 -0.332481 1 Cs f 2 191 0.325468 1 Cs f 1 + 197 -0.244890 1 Cs f 0 198 -0.188401 1 Cs f 1 + + Vector 74 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= 2.3D-11, -1.2D-10, -1.1D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 0.763290 1 Cs g -1 217 0.451537 1 Cs g 3 + 214 -0.360301 1 Cs g 0 211 0.257056 1 Cs g -3 + 218 0.077018 1 Cs g 4 216 -0.070864 1 Cs g 2 + 212 0.027395 1 Cs g -2 + + Vector 75 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= -4.9D-13, -1.3D-10, -3.9D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 210 0.887142 1 Cs g -4 214 -0.340218 1 Cs g 0 + 212 -0.236885 1 Cs g -2 216 -0.113721 1 Cs g 2 + 217 -0.110673 1 Cs g 3 213 -0.073335 1 Cs g -1 + 218 0.059593 1 Cs g 4 215 0.043992 1 Cs g 1 + + Vector 76 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= -2.4D-11, -1.0D-10, -6.2D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 218 0.688031 1 Cs g 4 215 -0.430537 1 Cs g 1 + 214 -0.401340 1 Cs g 0 212 0.284649 1 Cs g -2 + 217 -0.202793 1 Cs g 3 213 -0.177264 1 Cs g -1 + 210 -0.143729 1 Cs g -4 211 0.030021 1 Cs g -3 + + Vector 77 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= 2.6D-11, -1.1D-10, -9.3D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 0.556000 1 Cs g -2 217 0.543401 1 Cs g 3 + 214 0.428635 1 Cs g 0 210 0.370587 1 Cs g -4 + 213 -0.167913 1 Cs g -1 215 -0.133923 1 Cs g 1 + 218 0.127802 1 Cs g 4 211 0.075858 1 Cs g -3 + 216 0.037060 1 Cs g 2 + + Vector 78 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= 2.8D-11, -9.4D-11, -1.1D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.713070 1 Cs g -3 213 -0.397616 1 Cs g -1 + 218 -0.325733 1 Cs g 4 215 -0.308362 1 Cs g 1 + 214 -0.198806 1 Cs g 0 212 -0.191535 1 Cs g -2 + 217 0.174534 1 Cs g 3 216 0.121920 1 Cs g 2 + 210 -0.076032 1 Cs g -4 + + Vector 79 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= 6.9D-12, -1.2D-10, -7.0D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 218 0.582248 1 Cs g 4 215 0.421424 1 Cs g 1 + 216 0.373506 1 Cs g 2 212 -0.368517 1 Cs g -2 + 211 0.349953 1 Cs g -3 214 0.280843 1 Cs g 0 + 217 0.041373 1 Cs g 3 + + Vector 80 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= -1.1D-11, -7.5D-11, -1.1D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 214 0.512682 1 Cs g 0 217 -0.417610 1 Cs g 3 + 216 -0.399114 1 Cs g 2 215 -0.387854 1 Cs g 1 + 211 0.341495 1 Cs g -3 213 0.325858 1 Cs g -1 + 210 0.115524 1 Cs g -4 212 -0.092505 1 Cs g -2 + 218 0.058349 1 Cs g 4 + + Vector 81 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= -5.4D-11, -1.9D-11, -5.9D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 215 0.580831 1 Cs g 1 212 0.541527 1 Cs g -2 + 211 0.415804 1 Cs g -3 217 -0.321362 1 Cs g 3 + 216 -0.239286 1 Cs g 2 214 -0.153152 1 Cs g 0 + 218 -0.077804 1 Cs g 4 213 -0.038588 1 Cs g -1 + + Vector 82 Occ=0.000000D+00 E= 1.197113D+00 + MO Center= -3.7D-11, -8.1D-11, -8.5D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 216 0.777628 1 Cs g 2 217 -0.364260 1 Cs g 3 + 213 0.285723 1 Cs g -1 212 0.271569 1 Cs g -2 + 218 -0.203221 1 Cs g 4 210 0.174388 1 Cs g -4 + 215 -0.169780 1 Cs g 1 211 0.041811 1 Cs g -3 + + Vector 83 Occ=0.000000D+00 E= 1.505800D+00 + MO Center= -1.1D-12, 6.2D-12, 1.3D-11, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 7.549225 1 Cs s 25 -6.847310 1 Cs s + 27 -5.644846 1 Cs s 24 3.406680 1 Cs s + 28 3.402033 1 Cs s 29 -1.841532 1 Cs s + 30 0.843543 1 Cs s 21 -0.719008 1 Cs s + 23 -0.603200 1 Cs s 22 0.431704 1 Cs s + + Vector 84 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= -7.2D-08, 1.1D-07, 1.6D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 189 0.674662 1 Cs f -1 182 -0.588895 1 Cs f -1 + 191 0.568692 1 Cs f 1 190 0.533019 1 Cs f 0 + 184 -0.496396 1 Cs f 1 183 -0.465258 1 Cs f 0 + 193 -0.350564 1 Cs f 3 186 0.305998 1 Cs f 3 + 192 0.282607 1 Cs f 2 187 -0.263097 1 Cs f -3 + + Vector 85 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= -9.7D-09, 1.8D-07, 1.1D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 0.638618 1 Cs f -3 193 -0.563799 1 Cs f 3 + 180 -0.557432 1 Cs f -3 190 0.559781 1 Cs f 0 + 186 0.492125 1 Cs f 3 183 -0.488618 1 Cs f 0 + 191 -0.490198 1 Cs f 1 184 0.427881 1 Cs f 1 + 188 -0.267955 1 Cs f -2 194 -0.248445 1 Cs f -3 + + Vector 86 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 5.1D-08, 1.8D-07, 1.9D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.962572 1 Cs f 2 185 -0.840203 1 Cs f 2 + 193 -0.442895 1 Cs f 3 189 -0.389686 1 Cs f -1 + 186 0.386592 1 Cs f 3 199 -0.374474 1 Cs f 2 + 182 0.340147 1 Cs f -1 178 -0.267682 1 Cs f 2 + 190 -0.231529 1 Cs f 0 183 0.202095 1 Cs f 0 + + Vector 87 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 1.4D-07, 1.4D-07, 8.3D-08, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.714731 1 Cs f 0 183 -0.623870 1 Cs f 0 + 187 -0.506391 1 Cs f -3 188 -0.505110 1 Cs f -2 + 193 0.468725 1 Cs f 3 180 0.442016 1 Cs f -3 + 181 0.440897 1 Cs f -2 186 -0.409138 1 Cs f 3 + 189 -0.288206 1 Cs f -1 197 -0.278055 1 Cs f 0 + + Vector 88 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= 7.8D-08, 9.6D-08, 1.8D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 191 0.731489 1 Cs f 1 189 -0.656662 1 Cs f -1 + 184 -0.638498 1 Cs f 1 182 0.573183 1 Cs f -1 + 192 -0.429592 1 Cs f 2 193 -0.401456 1 Cs f 3 + 185 0.374980 1 Cs f 2 186 0.350420 1 Cs f 3 + 198 -0.284575 1 Cs f 1 196 0.255465 1 Cs f -1 + + Vector 89 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= -2.1D-08, 2.7D-07, 9.0D-08, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 187 0.785412 1 Cs f -3 180 -0.685566 1 Cs f -3 + 193 0.583861 1 Cs f 3 186 -0.509637 1 Cs f 3 + 191 0.482492 1 Cs f 1 184 -0.421155 1 Cs f 1 + 192 0.360455 1 Cs f 2 185 -0.314632 1 Cs f 2 + 194 -0.305553 1 Cs f -3 200 -0.227143 1 Cs f 3 + + Vector 90 Occ=0.000000D+00 E= 1.584723D+00 + MO Center= -1.0D-07, 1.9D-07, 1.9D-07, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 0.942605 1 Cs f -2 181 -0.822775 1 Cs f -2 + 189 -0.494499 1 Cs f -1 190 0.435032 1 Cs f 0 + 182 0.431635 1 Cs f -1 183 -0.379728 1 Cs f 0 + 195 -0.366707 1 Cs f -2 174 -0.262129 1 Cs f -2 + 196 0.192377 1 Cs f -1 197 -0.169243 1 Cs f 0 + + Vector 91 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -8.8D-09, -2.9D-07, -2.0D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 1.158163 1 Cs d -2 157 1.156095 1 Cs d 2 + 158 -0.979802 1 Cs d -2 162 -0.978053 1 Cs d 2 + 156 -0.748965 1 Cs d 1 161 0.633622 1 Cs d 1 + 163 0.510025 1 Cs d -2 167 0.509115 1 Cs d 2 + 154 -0.485093 1 Cs d -1 159 0.410387 1 Cs d -1 + + Vector 92 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= 8.0D-09, -2.0D-07, -2.1D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 1.520990 1 Cs d 1 161 -1.286752 1 Cs d 1 + 157 0.999917 1 Cs d 2 162 -0.845927 1 Cs d 2 + 166 0.669805 1 Cs d 1 151 -0.510460 1 Cs d 1 + 167 0.440338 1 Cs d 2 152 -0.335582 1 Cs d 2 + 155 -0.326687 1 Cs d 0 160 0.276376 1 Cs d 0 + + Vector 93 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -4.2D-08, -2.4D-07, -1.3D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 153 1.205770 1 Cs d -2 157 -1.056711 1 Cs d 2 + 158 -1.020077 1 Cs d -2 162 0.893974 1 Cs d 2 + 156 0.584300 1 Cs d 1 154 -0.580836 1 Cs d -1 + 163 0.530990 1 Cs d -2 161 -0.494316 1 Cs d 1 + 159 0.491385 1 Cs d -1 155 -0.475868 1 Cs d 0 + + Vector 94 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= 2.8D-08, -2.0D-07, -2.5D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 155 1.712035 1 Cs d 0 160 -1.448376 1 Cs d 0 + 165 0.753936 1 Cs d 0 150 -0.574576 1 Cs d 0 + 156 0.498608 1 Cs d 1 153 0.469945 1 Cs d -2 + 161 -0.421821 1 Cs d 1 158 -0.397572 1 Cs d -2 + 170 -0.276686 1 Cs d 0 154 0.255577 1 Cs d -1 + + Vector 95 Occ=0.000000D+00 E= 1.584967D+00 + MO Center= -4.2D-08, -2.4D-07, -2.0D-07, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 1.670571 1 Cs d -1 159 -1.413297 1 Cs d -1 + 164 0.735677 1 Cs d -1 153 0.671442 1 Cs d -2 + 158 -0.568037 1 Cs d -2 149 -0.560660 1 Cs d -1 + 155 -0.458171 1 Cs d 0 160 0.387611 1 Cs d 0 + 163 0.295686 1 Cs d -2 169 -0.269985 1 Cs d -1 + + Vector 96 Occ=0.000000D+00 E= 1.863453D+00 + MO Center= -2.3D-11, -5.8D-12, -1.7D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -3.346880 1 Cs px 80 3.085942 1 Cs px + 86 2.263416 1 Cs px 85 -1.709927 1 Cs pz + 82 1.576614 1 Cs pz 77 -1.305307 1 Cs px + 89 -1.232562 1 Cs px 88 1.156384 1 Cs pz + 79 -0.666884 1 Cs pz 91 -0.629718 1 Cs pz + + Vector 97 Occ=0.000000D+00 E= 1.863453D+00 + MO Center= 8.3D-13, -5.0D-12, -7.4D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -2.625686 1 Cs pz 82 2.420976 1 Cs pz + 84 2.289373 1 Cs py 81 -2.110883 1 Cs py + 88 1.775690 1 Cs pz 87 -1.548249 1 Cs py + 83 1.414734 1 Cs px 80 -1.304435 1 Cs px + 79 -1.024037 1 Cs pz 91 -0.966966 1 Cs pz + + Vector 98 Occ=0.000000D+00 E= 1.863453D+00 + MO Center= 1.8D-11, -6.3D-11, -4.5D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -2.980642 1 Cs py 81 2.748258 1 Cs py + 85 -2.078184 1 Cs pz 87 2.015738 1 Cs py + 82 1.916159 1 Cs pz 88 1.405427 1 Cs pz + 78 -1.162472 1 Cs py 90 -1.097687 1 Cs py + 83 0.966360 1 Cs px 80 -0.891018 1 Cs px + + Vector 99 Occ=0.000000D+00 E= 3.467643D+00 + MO Center= 1.2D-13, 3.6D-11, 2.6D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 186 0.873512 1 Cs f 3 184 0.867872 1 Cs f 1 + 181 0.751555 1 Cs f -2 179 -0.739760 1 Cs f 3 + 177 -0.734983 1 Cs f 1 174 -0.636477 1 Cs f -2 + 185 -0.477232 1 Cs f 2 193 -0.472141 1 Cs f 3 + 191 -0.469093 1 Cs f 1 188 -0.406223 1 Cs f -2 + + Vector 100 Occ=0.000000D+00 E= 3.467643D+00 + MO Center= -2.9D-12, 1.5D-11, 3.0D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 1.143193 1 Cs f 1 177 -0.968147 1 Cs f 1 + 186 -0.802275 1 Cs f 3 179 0.679431 1 Cs f 3 + 183 0.668281 1 Cs f 0 191 -0.617906 1 Cs f 1 + 176 -0.565953 1 Cs f 0 193 0.433637 1 Cs f 3 + 185 0.395726 1 Cs f 2 190 -0.361212 1 Cs f 0 + + Vector 101 Occ=0.000000D+00 E= 3.467643D+00 + MO Center= -1.6D-11, 3.1D-11, 1.8D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 1.085544 1 Cs f 2 178 -0.919325 1 Cs f 2 + 182 0.749658 1 Cs f -1 186 0.656452 1 Cs f 3 + 175 -0.634870 1 Cs f -1 192 -0.586746 1 Cs f 2 + 179 -0.555936 1 Cs f 3 180 0.540573 1 Cs f -3 + 173 -0.457800 1 Cs f -3 189 -0.405197 1 Cs f -1 + + Vector 102 Occ=0.000000D+00 E= 3.467643D+00 + MO Center= 2.4D-12, 3.1D-11, 2.6D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.907768 1 Cs f -2 180 0.816278 1 Cs f -3 + 174 -0.768771 1 Cs f -2 183 0.702083 1 Cs f 0 + 173 -0.691289 1 Cs f -3 176 -0.594580 1 Cs f 0 + 182 0.507403 1 Cs f -1 188 -0.490657 1 Cs f -2 + 184 -0.458736 1 Cs f 1 187 -0.441206 1 Cs f -3 + + Vector 103 Occ=0.000000D+00 E= 3.467643D+00 + MO Center= 1.8D-11, 1.5D-11, 2.5D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 1.182849 1 Cs f 0 176 -1.001731 1 Cs f 0 + 181 -0.699003 1 Cs f -2 190 -0.639341 1 Cs f 0 + 174 0.591971 1 Cs f -2 186 0.588063 1 Cs f 3 + 179 -0.498018 1 Cs f 3 180 -0.429436 1 Cs f -3 + 188 0.377817 1 Cs f -2 173 0.363680 1 Cs f -3 + + Vector 104 Occ=0.000000D+00 E= 3.467643D+00 + MO Center= 1.3D-11, 2.1D-11, 5.6D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 1.094302 1 Cs f -3 173 -0.926742 1 Cs f -3 + 182 -0.791102 1 Cs f -1 175 0.669969 1 Cs f -1 + 187 -0.591480 1 Cs f -3 186 0.479248 1 Cs f 3 + 184 0.425609 1 Cs f 1 189 0.427598 1 Cs f -1 + 179 -0.405866 1 Cs f 3 185 -0.406404 1 Cs f 2 + + Vector 105 Occ=0.000000D+00 E= 3.467643D+00 + MO Center= -1.3D-11, 4.4D-11, 3.6D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 0.992148 1 Cs f -1 185 -0.849785 1 Cs f 2 + 175 -0.840230 1 Cs f -1 178 0.719666 1 Cs f 2 + 181 -0.683538 1 Cs f -2 174 0.578874 1 Cs f -2 + 189 -0.536265 1 Cs f -1 192 0.459317 1 Cs f 2 + 183 -0.424071 1 Cs f 0 188 0.369458 1 Cs f -2 + + Vector 106 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= -6.7D-13, -2.3D-12, -2.0D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 208 -0.583700 1 Cs g 3 202 0.551455 1 Cs g -3 + 207 0.455979 1 Cs g 2 209 0.205532 1 Cs g 4 + 203 -0.191396 1 Cs g -2 205 0.170324 1 Cs g 0 + 201 0.151225 1 Cs g -4 206 0.129956 1 Cs g 1 + 204 -0.127978 1 Cs g -1 217 0.085842 1 Cs g 3 + + Vector 107 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= 1.6D-13, -1.3D-12, -1.4D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.596307 1 Cs g 2 204 -0.434030 1 Cs g -1 + 208 0.393016 1 Cs g 3 202 -0.329972 1 Cs g -3 + 203 -0.285697 1 Cs g -2 201 0.259381 1 Cs g -4 + 205 -0.201936 1 Cs g 0 206 0.136823 1 Cs g 1 + 216 -0.087696 1 Cs g 2 213 0.063831 1 Cs g -1 + + Vector 108 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= -9.3D-14, -1.3D-12, -1.6D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.643787 1 Cs g -1 205 -0.555100 1 Cs g 0 + 201 0.431608 1 Cs g -4 209 -0.253947 1 Cs g 4 + 207 0.169113 1 Cs g 2 213 -0.094679 1 Cs g -1 + 202 0.085748 1 Cs g -3 214 0.081636 1 Cs g 0 + 206 0.069604 1 Cs g 1 210 -0.063475 1 Cs g -4 + + Vector 109 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= -4.6D-13, -1.7D-12, -1.6D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.700687 1 Cs g -3 205 -0.432953 1 Cs g 0 + 208 0.434839 1 Cs g 3 204 -0.266431 1 Cs g -1 + 201 -0.217261 1 Cs g -4 203 0.152530 1 Cs g -2 + 211 -0.103047 1 Cs g -3 207 -0.080399 1 Cs g 2 + 214 0.063672 1 Cs g 0 217 -0.063950 1 Cs g 3 + + Vector 110 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= 8.2D-13, -1.9D-12, -1.8D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 208 0.495320 1 Cs g 3 204 0.486453 1 Cs g -1 + 205 0.455011 1 Cs g 0 206 0.403230 1 Cs g 1 + 203 -0.255561 1 Cs g -2 209 0.232968 1 Cs g 4 + 202 0.176293 1 Cs g -3 207 0.087577 1 Cs g 2 + 201 -0.082490 1 Cs g -4 217 -0.072844 1 Cs g 3 + + Vector 111 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= 2.8D-13, -2.0D-12, -2.0D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.623394 1 Cs g -2 201 0.456834 1 Cs g -4 + 205 0.394746 1 Cs g 0 206 -0.355225 1 Cs g 1 + 208 0.249846 1 Cs g 3 207 0.231704 1 Cs g 2 + 202 0.140674 1 Cs g -3 212 -0.091680 1 Cs g -2 + 210 -0.067184 1 Cs g -4 214 -0.058053 1 Cs g 0 + + Vector 112 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= -7.3D-13, -1.6D-12, -1.1D-12, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 0.513772 1 Cs g 1 209 0.498905 1 Cs g 4 + 201 0.473655 1 Cs g -4 207 -0.402065 1 Cs g 2 + 203 0.249968 1 Cs g -2 204 -0.169322 1 Cs g -1 + 205 -0.124011 1 Cs g 0 202 -0.085659 1 Cs g -3 + 215 -0.075558 1 Cs g 1 218 -0.073372 1 Cs g 4 + + Vector 113 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= 1.7D-14, -2.0D-13, -8.7D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.575990 1 Cs g -2 206 0.543922 1 Cs g 1 + 201 -0.415582 1 Cs g -4 207 0.359116 1 Cs g 2 + 209 -0.204235 1 Cs g 4 202 -0.160205 1 Cs g -3 + 208 -0.134222 1 Cs g 3 212 -0.084708 1 Cs g -2 + 215 -0.079992 1 Cs g 1 210 0.061118 1 Cs g -4 + + Vector 114 Occ=0.000000D+00 E= 5.488494D+00 + MO Center= -8.4D-13, -1.9D-12, -9.0D-13, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 209 0.750024 1 Cs g 4 206 -0.355521 1 Cs g 1 + 201 -0.283816 1 Cs g -4 205 -0.268955 1 Cs g 0 + 207 0.257308 1 Cs g 2 204 0.244876 1 Cs g -1 + 203 0.164388 1 Cs g -2 202 -0.146890 1 Cs g -3 + 218 -0.110303 1 Cs g 4 215 0.052285 1 Cs g 1 + + Vector 115 Occ=0.000000D+00 E= 5.557028D+00 + MO Center= 4.6D-12, -6.6D-11, -6.6D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 2.357412 1 Cs d 0 145 -1.542107 1 Cs d 0 + 155 -1.510217 1 Cs d 0 151 1.064451 1 Cs d 1 + 152 0.941163 1 Cs d 2 146 -0.696313 1 Cs d 1 + 156 -0.681914 1 Cs d 1 160 0.645337 1 Cs d 0 + 147 -0.615664 1 Cs d 2 157 -0.602932 1 Cs d 2 + + Vector 116 Occ=0.000000D+00 E= 5.557028D+00 + MO Center= -1.5D-12, -7.7D-11, -5.0D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 2.180297 1 Cs d -2 152 1.435646 1 Cs d 2 + 143 -1.426247 1 Cs d -2 153 -1.396752 1 Cs d -2 + 151 -1.091763 1 Cs d 1 147 -0.939131 1 Cs d 2 + 157 -0.919710 1 Cs d 2 146 0.714179 1 Cs d 1 + 156 0.699410 1 Cs d 1 158 0.596852 1 Cs d -2 + + Vector 117 Occ=0.000000D+00 E= 5.557028D+00 + MO Center= 1.5D-12, -5.2D-11, -4.3D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 2.287044 1 Cs d -1 144 -1.496076 1 Cs d -1 + 154 -1.465137 1 Cs d -1 152 1.126693 1 Cs d 2 + 150 -0.937383 1 Cs d 0 147 -0.737029 1 Cs d 2 + 148 -0.723582 1 Cs d -2 157 -0.721787 1 Cs d 2 + 159 0.626074 1 Cs d -1 145 0.613191 1 Cs d 0 + + Vector 118 Occ=0.000000D+00 E= 5.557028D+00 + MO Center= -7.4D-12, -5.6D-11, -4.5D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 1.744865 1 Cs d 1 148 1.618163 1 Cs d -2 + 149 1.241863 1 Cs d -1 146 -1.141408 1 Cs d 1 + 156 -1.117804 1 Cs d 1 143 -1.058526 1 Cs d -2 + 153 -1.036636 1 Cs d -2 152 -0.931533 1 Cs d 2 + 144 -0.812368 1 Cs d -1 154 -0.795568 1 Cs d -1 + + Vector 119 Occ=0.000000D+00 E= 5.557028D+00 + MO Center= -1.3D-12, -6.0D-11, -6.3D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 1.766916 1 Cs d 2 151 1.591449 1 Cs d 1 + 150 -1.203358 1 Cs d 0 147 -1.155833 1 Cs d 2 + 157 -1.131930 1 Cs d 2 146 -1.041050 1 Cs d 1 + 149 -1.035626 1 Cs d -1 156 -1.019521 1 Cs d 1 + 145 0.787180 1 Cs d 0 155 0.770901 1 Cs d 0 + + Vector 120 Occ=0.000000D+00 E= 6.275632D+00 + MO Center= 1.2D-12, 9.6D-11, 8.1D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 11.031537 1 Cs s 23 -9.793997 1 Cs s + 25 -7.794420 1 Cs s 26 4.642111 1 Cs s + 22 4.234989 1 Cs s 27 -2.714977 1 Cs s + 28 1.555867 1 Cs s 29 -0.848196 1 Cs s + 21 -0.793562 1 Cs s 20 0.729296 1 Cs s + + Vector 121 Occ=0.000000D+00 E= 7.169483D+00 + MO Center= -6.1D-11, -4.5D-11, -5.9D-11, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 3.535075 1 Cs px 79 3.340201 1 Cs pz + 74 -3.003512 1 Cs px 76 -2.837941 1 Cs pz + 78 2.463182 1 Cs py 80 -2.382868 1 Cs px + 82 -2.251510 1 Cs pz 75 -2.092798 1 Cs py + 81 -1.660343 1 Cs py 83 1.374306 1 Cs px + + Vector 122 Occ=0.000000D+00 E= 7.169483D+00 + MO Center= -3.3D-13, -2.6D-12, -7.9D-13, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 3.996771 1 Cs pz 78 -3.442046 1 Cs py + 76 -3.395783 1 Cs pz 75 2.924471 1 Cs py + 82 -2.694080 1 Cs pz 81 2.320160 1 Cs py + 85 1.553796 1 Cs pz 77 -1.378084 1 Cs px + 84 -1.338140 1 Cs py 74 1.170864 1 Cs px + + Vector 123 Occ=0.000000D+00 E= 7.169483D+00 + MO Center= 6.0D-11, -5.5D-11, -2.6D-11, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 3.914728 1 Cs px 78 -3.435989 1 Cs py + 74 -3.326077 1 Cs px 75 2.919325 1 Cs py + 80 -2.638778 1 Cs px 81 2.316077 1 Cs py + 79 -1.609302 1 Cs pz 83 1.521901 1 Cs px + 76 1.367314 1 Cs pz 84 -1.335785 1 Cs py + + Vector 124 Occ=0.000000D+00 E= 1.722509D+01 + MO Center= -6.2D-13, -3.2D-12, -3.4D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 2.216350 1 Cs d 1 141 -1.883707 1 Cs d 1 + 145 -1.877448 1 Cs d 0 144 -1.843227 1 Cs d -1 + 140 1.595670 1 Cs d 0 139 1.566585 1 Cs d -1 + 143 1.443728 1 Cs d -2 151 -1.382002 1 Cs d 1 + 138 -1.227044 1 Cs d -2 150 1.170680 1 Cs d 0 + + Vector 125 Occ=0.000000D+00 E= 1.722509D+01 + MO Center= -1.0D-12, -4.1D-12, -3.0D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 2.685847 1 Cs d -2 144 2.331728 1 Cs d -1 + 138 -2.282739 1 Cs d -2 139 -1.981769 1 Cs d -1 + 148 -1.674756 1 Cs d -2 149 -1.453946 1 Cs d -1 + 145 -1.083076 1 Cs d 0 140 0.920522 1 Cs d 0 + 153 0.695503 1 Cs d -2 150 0.675351 1 Cs d 0 + + Vector 126 Occ=0.000000D+00 E= 1.722509D+01 + MO Center= 4.8D-13, -3.0D-12, -2.1D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 2.842510 1 Cs d 2 142 -2.415889 1 Cs d 2 + 152 -1.772442 1 Cs d 2 143 -1.481556 1 Cs d -2 + 145 -1.438312 1 Cs d 0 144 1.402635 1 Cs d -1 + 138 1.259195 1 Cs d -2 140 1.222442 1 Cs d 0 + 139 -1.192119 1 Cs d -1 148 0.923822 1 Cs d -2 + + Vector 127 Occ=0.000000D+00 E= 1.722509D+01 + MO Center= 8.1D-13, -3.1D-12, -3.7D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 2.845134 1 Cs d 1 141 -2.418120 1 Cs d 1 + 145 1.916638 1 Cs d 0 151 -1.774079 1 Cs d 1 + 140 -1.628977 1 Cs d 0 144 1.589211 1 Cs d -1 + 139 -1.350693 1 Cs d -1 150 -1.195116 1 Cs d 0 + 149 -0.990950 1 Cs d -1 156 0.736751 1 Cs d 1 + + Vector 128 Occ=0.000000D+00 E= 1.722509D+01 + MO Center= 3.5D-13, -4.6D-12, -3.1D-12, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 2.396807 1 Cs d 2 142 -2.037080 1 Cs d 2 + 145 1.969993 1 Cs d 0 140 -1.674325 1 Cs d 0 + 143 1.678967 1 Cs d -2 152 -1.494525 1 Cs d 2 + 138 -1.426978 1 Cs d -2 150 -1.228386 1 Cs d 0 + 148 -1.046917 1 Cs d -2 144 -0.996774 1 Cs d -1 + + Vector 129 Occ=0.000000D+00 E= 2.409038D+01 + MO Center= 3.4D-12, 3.3D-10, 2.8D-10, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 16.216039 1 Cs s 23 -14.489799 1 Cs s + 21 -10.713389 1 Cs s 24 8.735197 1 Cs s + 25 -4.253142 1 Cs s 20 3.393804 1 Cs s + 26 2.223983 1 Cs s 27 -1.281995 1 Cs s + 19 -0.739553 1 Cs s 28 0.741913 1 Cs s + + Vector 130 Occ=0.000000D+00 E= 2.451735D+01 + MO Center= -9.3D-11, -2.3D-10, -3.3D-10, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 6.319784 1 Cs pz 76 -6.043860 1 Cs pz + 72 4.370165 1 Cs py 75 -4.179362 1 Cs py + 79 3.570394 1 Cs pz 70 -3.444435 1 Cs pz + 78 2.468947 1 Cs py 69 -2.381846 1 Cs py + 71 1.805293 1 Cs px 74 -1.726473 1 Cs px + + Vector 131 Occ=0.000000D+00 E= 2.451735D+01 + MO Center= 8.9D-11, -1.1D-10, 4.7D-11, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.705434 1 Cs py 75 -5.456333 1 Cs py + 71 -4.809669 1 Cs px 74 4.599677 1 Cs px + 78 3.223314 1 Cs py 69 -3.109599 1 Cs py + 77 -2.717247 1 Cs px 68 2.621386 1 Cs px + 73 -2.571421 1 Cs pz 76 2.459152 1 Cs pz + + Vector 132 Occ=0.000000D+00 E= 2.451735D+01 + MO Center= 8.7D-13, 1.4D-13, -8.6D-13, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.992086 1 Cs px 74 -5.730470 1 Cs px + 73 -3.968024 1 Cs pz 76 3.794779 1 Cs pz + 77 3.385260 1 Cs px 68 -3.265832 1 Cs px + 72 3.262940 1 Cs py 75 -3.120479 1 Cs py + 79 -2.241756 1 Cs pz 70 2.162669 1 Cs pz + + Vector 133 Occ=0.000000D+00 E= 4.834765D+01 + MO Center= 3.7D-14, -3.4D-13, -1.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 -3.240081 1 Cs d -2 133 3.179797 1 Cs d -2 + 142 -2.293478 1 Cs d 2 137 2.250806 1 Cs d 2 + 143 2.072236 1 Cs d -2 147 1.466823 1 Cs d 2 + 141 -1.391776 1 Cs d 1 128 -1.381267 1 Cs d -2 + 136 1.365881 1 Cs d 1 132 -0.977724 1 Cs d 2 + + Vector 134 Occ=0.000000D+00 E= 4.834765D+01 + MO Center= -7.0D-14, -3.3D-13, -3.5D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -2.979892 1 Cs d 0 135 2.924449 1 Cs d 0 + 141 2.086773 1 Cs d 1 136 -2.047947 1 Cs d 1 + 139 -2.033273 1 Cs d -1 134 1.995443 1 Cs d -1 + 145 1.905828 1 Cs d 0 146 -1.334623 1 Cs d 1 + 144 1.300406 1 Cs d -1 130 -1.270346 1 Cs d 0 + + Vector 135 Occ=0.000000D+00 E= 4.834765D+01 + MO Center= -1.1D-15, -3.9D-13, -3.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -3.563104 1 Cs d -1 134 3.496810 1 Cs d -1 + 144 2.278829 1 Cs d -1 142 1.587767 1 Cs d 2 + 137 -1.558226 1 Cs d 2 129 -1.518973 1 Cs d -1 + 141 -1.300349 1 Cs d 1 136 1.276155 1 Cs d 1 + 149 -1.080299 1 Cs d -1 140 1.026934 1 Cs d 0 + + Vector 136 Occ=0.000000D+00 E= 4.834765D+01 + MO Center= 1.6D-14, -3.7D-13, -3.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 -3.020011 1 Cs d 1 136 2.963821 1 Cs d 1 + 138 2.413986 1 Cs d -2 133 -2.369072 1 Cs d -2 + 146 1.931487 1 Cs d 1 143 -1.543896 1 Cs d -2 + 140 -1.355986 1 Cs d 0 135 1.330757 1 Cs d 0 + 131 -1.287449 1 Cs d 1 142 -1.176917 1 Cs d 2 + + Vector 137 Occ=0.000000D+00 E= 4.834765D+01 + MO Center= 1.3D-14, -2.4D-13, -2.3D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -2.896609 1 Cs d 2 137 2.842716 1 Cs d 2 + 140 2.448192 1 Cs d 0 135 -2.402642 1 Cs d 0 + 147 1.852564 1 Cs d 2 145 -1.565773 1 Cs d 0 + 132 -1.234842 1 Cs d 2 138 1.203669 1 Cs d -2 + 133 -1.181274 1 Cs d -2 139 -1.127043 1 Cs d -1 + + Vector 138 Occ=0.000000D+00 E= 7.404160D+01 + MO Center= 2.5D-13, 3.8D-14, 7.4D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 8.403531 1 Cs px 71 -7.261629 1 Cs px + 65 -5.649063 1 Cs px 74 4.384667 1 Cs px + 70 4.023021 1 Cs pz 73 -3.476358 1 Cs pz + 69 3.380053 1 Cs py 72 -2.920759 1 Cs py + 67 -2.704375 1 Cs pz 66 -2.272156 1 Cs py + + Vector 139 Occ=0.000000D+00 E= 7.404160D+01 + MO Center= -5.3D-14, 5.3D-14, -3.0D-14, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.937305 1 Cs py 72 -7.722872 1 Cs py + 66 -6.007879 1 Cs py 75 4.663172 1 Cs py + 68 -4.133582 1 Cs px 71 3.571896 1 Cs px + 65 2.778697 1 Cs px 78 -2.214730 1 Cs py + 74 -2.156758 1 Cs px 63 1.824229 1 Cs py + + Vector 140 Occ=0.000000D+00 E= 7.404160D+01 + MO Center= -1.4D-13, -1.8D-13, 3.6D-13, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.987615 1 Cs pz 73 -7.766345 1 Cs pz + 67 -6.041699 1 Cs pz 76 4.689422 1 Cs pz + 68 -3.243910 1 Cs px 71 2.803116 1 Cs px + 69 -2.632226 1 Cs py 72 2.274550 1 Cs py + 79 -2.227198 1 Cs pz 65 2.180637 1 Cs px + + Vector 141 Occ=0.000000D+00 E= 8.362034D+01 + MO Center= -1.9D-14, -1.4D-12, -1.6D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 19.002414 1 Cs s 20 -15.744601 1 Cs s + 22 -15.196445 1 Cs s 23 9.218689 1 Cs s + 19 7.210226 1 Cs s 24 -4.609878 1 Cs s + 25 2.116245 1 Cs s 18 -1.505481 1 Cs s + 26 -1.106353 1 Cs s 27 0.643946 1 Cs s + + Vector 142 Occ=0.000000D+00 E= 1.270862D+02 + MO Center= 3.4D-16, -3.8D-14, -3.5D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 2.690243 1 Cs d -1 130 2.620888 1 Cs d 0 + 134 -2.560964 1 Cs d -1 135 -2.494941 1 Cs d 0 + 128 -1.875910 1 Cs d -2 133 1.785763 1 Cs d -2 + 139 1.686285 1 Cs d -1 140 1.642811 1 Cs d 0 + 132 1.620470 1 Cs d 2 137 -1.542598 1 Cs d 2 + + Vector 143 Occ=0.000000D+00 E= 1.270862D+02 + MO Center= 1.9D-15, -2.7D-14, -3.6D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 4.022864 1 Cs d 1 136 -3.829546 1 Cs d 1 + 141 2.521591 1 Cs d 1 126 -2.157469 1 Cs d 1 + 130 -1.372957 1 Cs d 0 132 1.351774 1 Cs d 2 + 146 -1.343897 1 Cs d 1 135 1.306980 1 Cs d 0 + 137 -1.286814 1 Cs d 2 140 -0.860590 1 Cs d 0 + + Vector 144 Occ=0.000000D+00 E= 1.270862D+02 + MO Center= 1.2D-15, -2.5D-14, -3.2D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 3.002285 1 Cs d 0 135 -2.858010 1 Cs d 0 + 132 -2.258410 1 Cs d 2 137 2.149883 1 Cs d 2 + 140 1.881877 1 Cs d 0 131 1.850061 1 Cs d 1 + 136 -1.761157 1 Cs d 1 125 -1.610131 1 Cs d 0 + 128 1.596071 1 Cs d -2 133 -1.519372 1 Cs d -2 + + Vector 145 Occ=0.000000D+00 E= 1.270862D+02 + MO Center= -1.8D-15, -4.0D-14, -2.5D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 3.498183 1 Cs d -2 133 -3.330079 1 Cs d -2 + 132 2.662926 1 Cs d 2 137 -2.534959 1 Cs d 2 + 138 2.192714 1 Cs d -2 123 -1.876082 1 Cs d -2 + 142 1.669162 1 Cs d 2 127 -1.428132 1 Cs d 2 + 143 -1.168619 1 Cs d -2 147 -0.889589 1 Cs d 2 + + Vector 146 Occ=0.000000D+00 E= 1.270862D+02 + MO Center= -4.9D-15, -4.2D-14, -3.7D-14, r^2= 5.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 3.526685 1 Cs d -1 134 -3.357211 1 Cs d -1 + 139 2.210579 1 Cs d -1 124 -1.891368 1 Cs d -1 + 132 -1.899951 1 Cs d 2 137 1.808649 1 Cs d 2 + 130 -1.453781 1 Cs d 0 128 1.396669 1 Cs d -2 + 135 1.383920 1 Cs d 0 133 -1.329553 1 Cs d -2 + + Vector 147 Occ=0.000000D+00 E= 2.059261D+02 + MO Center= -8.5D-14, -1.5D-14, -1.4D-13, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 8.144705 1 Cs pz 70 -6.956589 1 Cs pz + 64 -6.476265 1 Cs pz 65 5.294245 1 Cs px + 68 -4.521942 1 Cs px 73 4.485571 1 Cs pz + 62 -4.209720 1 Cs px 71 2.915723 1 Cs px + 61 2.666081 1 Cs pz 76 -2.384926 1 Cs pz + + Vector 148 Occ=0.000000D+00 E= 2.059261D+02 + MO Center= 5.4D-14, -2.0D-15, -4.1D-14, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 8.061249 1 Cs px 68 -6.885306 1 Cs px + 62 -6.409905 1 Cs px 67 -5.285803 1 Cs pz + 70 4.514731 1 Cs pz 71 4.439608 1 Cs px + 64 4.203008 1 Cs pz 73 -2.911074 1 Cs pz + 59 2.638762 1 Cs px 74 -2.360488 1 Cs px + + Vector 149 Occ=0.000000D+00 E= 2.059261D+02 + MO Center= 3.1D-14, -2.6D-13, -1.6D-14, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 9.634969 1 Cs py 69 -8.229459 1 Cs py + 63 -7.661249 1 Cs py 72 5.306310 1 Cs py + 60 3.153902 1 Cs py 75 -2.821304 1 Cs py + 78 1.298758 1 Cs py 65 -1.201378 1 Cs px + 68 1.026125 1 Cs px 62 0.955276 1 Cs px + + Vector 150 Occ=0.000000D+00 E= 2.678349D+02 + MO Center= 2.8D-15, 2.2D-13, 1.7D-13, r^2= 3.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -17.605365 1 Cs s 19 16.751862 1 Cs s + 21 13.722564 1 Cs s 18 -9.938761 1 Cs s + 22 -8.744460 1 Cs s 23 4.852667 1 Cs s + 17 2.789018 1 Cs s 24 -2.381780 1 Cs s + 25 1.100044 1 Cs s 16 -0.600706 1 Cs s + + Vector 151 Occ=0.000000D+00 E= 3.201302D+02 + MO Center= -1.1D-15, -4.6D-15, -5.1D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 3.517120 1 Cs d 1 131 -3.193829 1 Cs d 1 + 121 -2.187928 1 Cs d 1 136 2.194566 1 Cs d 1 + 123 -1.905230 1 Cs d -2 128 1.730102 1 Cs d -2 + 127 -1.541737 1 Cs d 2 132 1.400021 1 Cs d 2 + 141 -1.280856 1 Cs d 1 118 1.185204 1 Cs d -2 + + Vector 152 Occ=0.000000D+00 E= 3.201302D+02 + MO Center= -6.2D-16, -3.3D-15, -3.2D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 3.598053 1 Cs d -2 128 -3.267323 1 Cs d -2 + 118 -2.238275 1 Cs d -2 133 2.245066 1 Cs d -2 + 126 1.857866 1 Cs d 1 131 -1.687092 1 Cs d 1 + 138 -1.310330 1 Cs d -2 124 1.283570 1 Cs d -1 + 129 -1.165586 1 Cs d -1 121 -1.155740 1 Cs d 1 + + Vector 153 Occ=0.000000D+00 E= 3.201302D+02 + MO Center= 6.7D-16, -3.8D-15, -5.2D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 3.908959 1 Cs d -1 129 -3.549651 1 Cs d -1 + 119 -2.431684 1 Cs d -1 134 2.439061 1 Cs d -1 + 139 -1.423555 1 Cs d -1 125 -1.404346 1 Cs d 0 + 130 1.275260 1 Cs d 0 123 -1.057618 1 Cs d -2 + 128 0.960402 1 Cs d -2 120 0.873615 1 Cs d 0 + + Vector 154 Occ=0.000000D+00 E= 3.201302D+02 + MO Center= -2.7D-16, -4.2D-15, -6.5D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 4.035386 1 Cs d 0 130 -3.664456 1 Cs d 0 + 120 -2.510331 1 Cs d 0 135 2.517947 1 Cs d 0 + 140 -1.469596 1 Cs d 0 124 1.208446 1 Cs d -1 + 129 -1.097367 1 Cs d -1 123 -0.823488 1 Cs d -2 + 145 0.764306 1 Cs d 0 119 -0.751750 1 Cs d -1 + + Vector 155 Occ=0.000000D+00 E= 3.201302D+02 + MO Center= 8.1D-16, -4.3D-15, -3.1D-15, r^2= 2.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 3.982648 1 Cs d 2 132 -3.616566 1 Cs d 2 + 122 -2.477524 1 Cs d 2 137 2.485041 1 Cs d 2 + 126 1.581378 1 Cs d 1 142 -1.450391 1 Cs d 2 + 131 -1.436019 1 Cs d 1 121 -0.983743 1 Cs d 1 + 136 0.986728 1 Cs d 1 147 0.754318 1 Cs d 2 + + Vector 156 Occ=0.000000D+00 E= 5.384165D+02 + MO Center= -1.1D-14, -1.8D-15, -1.1D-14, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 6.255306 1 Cs pz 62 5.931536 1 Cs px + 61 -5.590922 1 Cs pz 59 -5.301540 1 Cs px + 67 -5.105875 1 Cs pz 65 -4.841599 1 Cs px + 70 3.587417 1 Cs pz 68 3.401735 1 Cs px + 58 2.658452 1 Cs pz 56 2.520852 1 Cs px + + Vector 157 Occ=0.000000D+00 E= 5.384165D+02 + MO Center= -4.1D-15, -1.9D-14, 4.7D-15, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 8.141854 1 Cs py 60 -7.277098 1 Cs py + 66 -6.645764 1 Cs py 69 4.669352 1 Cs py + 57 3.460219 1 Cs py 72 -2.812733 1 Cs py + 64 -2.334938 1 Cs pz 61 2.086942 1 Cs pz + 67 1.905886 1 Cs pz 62 1.697324 1 Cs px + + Vector 158 Occ=0.000000D+00 E= 5.384165D+02 + MO Center= 1.3D-14, -7.2D-15, -1.3D-14, r^2= 1.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 6.046371 1 Cs px 64 -5.481044 1 Cs pz + 59 -5.404178 1 Cs px 65 -4.935332 1 Cs px + 61 4.898896 1 Cs pz 67 4.473886 1 Cs pz + 68 3.467593 1 Cs px 70 -3.143378 1 Cs pz + 63 -2.832346 1 Cs py 56 2.569656 1 Cs px + + Vector 159 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= 5.3D-16, -8.3D-16, -4.1D-16, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 2.489550 1 Cs d 0 125 -2.171197 1 Cs d 0 + 119 -2.088467 1 Cs d -1 124 1.821403 1 Cs d -1 + 118 1.737427 1 Cs d -2 115 -1.728549 1 Cs d 0 + 130 1.529809 1 Cs d 0 123 -1.515252 1 Cs d -2 + 114 1.450068 1 Cs d -1 129 -1.283346 1 Cs d -1 + + Vector 160 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= 4.6D-16, -6.2D-16, -9.3D-16, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 3.551729 1 Cs d 1 126 -3.097550 1 Cs d 1 + 116 -2.466043 1 Cs d 1 131 2.182510 1 Cs d 1 + 136 -1.385644 1 Cs d 1 119 0.804952 1 Cs d -1 + 141 0.800456 1 Cs d 1 122 0.766182 1 Cs d 2 + 120 0.760103 1 Cs d 0 124 -0.702018 1 Cs d -1 + + Vector 161 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= -1.2D-16, -1.4D-15, -4.0D-16, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 2.708442 1 Cs d -2 123 -2.362098 1 Cs d -2 + 119 2.134308 1 Cs d -1 113 -1.880530 1 Cs d -2 + 124 -1.861382 1 Cs d -1 128 1.664316 1 Cs d -2 + 114 -1.481896 1 Cs d -1 122 1.386147 1 Cs d 2 + 129 1.311515 1 Cs d -1 127 -1.208893 1 Cs d 2 + + Vector 162 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= 1.6D-16, -1.4D-15, -1.1D-15, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 2.959859 1 Cs d 2 127 -2.581366 1 Cs d 2 + 119 -2.151079 1 Cs d -1 117 -2.055095 1 Cs d 2 + 124 1.876009 1 Cs d -1 132 1.818810 1 Cs d 2 + 114 1.493541 1 Cs d -1 129 -1.321821 1 Cs d -1 + 137 -1.154736 1 Cs d 2 120 -0.982633 1 Cs d 0 + + Vector 163 Occ=0.000000D+00 E= 7.899965D+02 + MO Center= -4.8D-16, -1.2D-15, -4.9D-16, r^2= 8.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 2.554527 1 Cs d 0 125 -2.227866 1 Cs d 0 + 118 -1.982161 1 Cs d -2 115 -1.773664 1 Cs d 0 + 123 1.728692 1 Cs d -2 130 1.569737 1 Cs d 0 + 122 1.544456 1 Cs d 2 113 1.376258 1 Cs d -2 + 127 -1.346958 1 Cs d 2 128 -1.218023 1 Cs d -2 + + Vector 164 Occ=0.000000D+00 E= 8.081393D+02 + MO Center= 3.8D-16, 3.8D-14, 2.9D-14, r^2= 1.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 14.733796 1 Cs s 19 -14.161443 1 Cs s + 20 11.045466 1 Cs s 17 -10.514628 1 Cs s + 21 -7.592922 1 Cs s 22 4.663136 1 Cs s + 16 3.906575 1 Cs s 23 -2.584041 1 Cs s + 24 1.278386 1 Cs s 15 -0.700181 1 Cs s + + Vector 165 Occ=0.000000D+00 E= 1.354988D+03 + MO Center= 7.0D-17, 6.5D-16, 4.0D-16, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -6.371320 1 Cs pz 58 5.919099 1 Cs pz + 64 5.141838 1 Cs pz 67 -3.662809 1 Cs pz + 55 -3.136665 1 Cs pz 70 2.481881 1 Cs pz + 60 -2.457816 1 Cs py 57 2.283366 1 Cs py + 59 -2.207100 1 Cs px 56 2.050445 1 Cs px + + Vector 166 Occ=0.000000D+00 E= 1.354988D+03 + MO Center= -5.6D-17, 1.4D-15, -6.0D-16, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -6.604164 1 Cs py 57 6.135416 1 Cs py + 63 5.329750 1 Cs py 66 -3.796668 1 Cs py + 54 -3.251297 1 Cs py 61 2.748548 1 Cs pz + 69 2.572582 1 Cs py 58 -2.553463 1 Cs pz + 64 -2.218157 1 Cs pz 67 1.580113 1 Cs pz + + Vector 167 Occ=0.000000D+00 E= 1.354988D+03 + MO Center= -1.6D-16, 4.1D-16, -1.7D-16, r^2= 6.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -6.804279 1 Cs px 56 6.321327 1 Cs px + 62 5.491248 1 Cs px 65 -3.911712 1 Cs px + 53 -3.349815 1 Cs px 68 2.650535 1 Cs px + 61 1.832384 1 Cs pz 58 -1.702326 1 Cs pz + 71 -1.595447 1 Cs px 64 -1.478787 1 Cs pz + + Vector 168 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 9.1D-17, -6.1D-16, -4.6D-17, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.806190 1 Cs d 1 113 -1.570297 1 Cs d -2 + 121 -1.503614 1 Cs d 1 117 -1.474918 1 Cs d 2 + 111 -1.390522 1 Cs d 1 118 1.307238 1 Cs d -2 + 114 -1.298466 1 Cs d -1 122 1.227837 1 Cs d 2 + 108 1.208916 1 Cs d -2 112 1.135487 1 Cs d 2 + + Vector 169 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 2.9D-16, -5.8D-16, 1.9D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 2.465386 1 Cs d -2 118 -2.052381 1 Cs d -2 + 108 -1.898014 1 Cs d -2 123 1.466085 1 Cs d -2 + 116 1.305623 1 Cs d 1 114 -1.207898 1 Cs d -1 + 121 -1.086903 1 Cs d 1 111 -1.005153 1 Cs d 1 + 119 1.005549 1 Cs d -1 128 -0.980911 1 Cs d -2 + + Vector 170 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 2.3D-16, -5.3D-16, -3.5D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.957386 1 Cs d 1 115 1.769932 1 Cs d 0 + 121 -1.629481 1 Cs d 1 111 -1.506922 1 Cs d 1 + 114 1.492853 1 Cs d -1 120 -1.473430 1 Cs d 0 + 110 -1.362608 1 Cs d 0 119 -1.242768 1 Cs d -1 + 126 1.163994 1 Cs d 1 109 -1.149295 1 Cs d -1 + + Vector 171 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 9.9D-17, -8.4D-16, -4.1D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 2.502542 1 Cs d 2 122 -2.083312 1 Cs d 2 + 114 -1.975795 1 Cs d -1 112 -1.926618 1 Cs d 2 + 119 1.644807 1 Cs d -1 109 1.521095 1 Cs d -1 + 127 1.488181 1 Cs d 2 124 -1.174941 1 Cs d -1 + 132 -0.995694 1 Cs d 2 129 0.786116 1 Cs d -1 + + Vector 172 Occ=0.000000D+00 E= 1.936430D+03 + MO Center= 6.4D-17, -1.8D-16, 2.2D-16, r^2= 3.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 2.353911 1 Cs d 0 120 -1.959580 1 Cs d 0 + 110 -1.812193 1 Cs d 0 125 1.399795 1 Cs d 0 + 116 -1.281677 1 Cs d 1 114 -1.098237 1 Cs d -1 + 121 1.066969 1 Cs d 1 117 -1.034281 1 Cs d 2 + 113 -1.011967 1 Cs d -2 111 0.986718 1 Cs d 1 + + Vector 173 Occ=0.000000D+00 E= 2.314349D+03 + MO Center= -1.3D-16, 5.2D-15, 4.5D-15, r^2= 4.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 11.767208 1 Cs s 18 -10.587862 1 Cs s + 16 -9.809563 1 Cs s 19 8.343717 1 Cs s + 20 -6.084162 1 Cs s 15 4.475548 1 Cs s + 21 4.134142 1 Cs s 22 -2.552369 1 Cs s + 23 1.425507 1 Cs s 14 -0.785135 1 Cs s + + Vector 174 Occ=0.000000D+00 E= 3.383008D+03 + MO Center= -1.1D-17, -7.0D-18, 2.7D-16, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -4.593393 1 Cs pz 55 4.447115 1 Cs pz + 61 3.819765 1 Cs pz 64 -2.821344 1 Cs pz + 57 2.760990 1 Cs py 54 -2.673065 1 Cs py + 52 -2.600229 1 Cs pz 60 -2.295979 1 Cs py + 67 1.975259 1 Cs pz 63 1.695849 1 Cs py + + Vector 175 Occ=0.000000D+00 E= 3.383008D+03 + MO Center= -1.5D-16, 7.9D-16, 3.4D-16, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -4.547427 1 Cs py 54 4.402613 1 Cs py + 60 3.781541 1 Cs py 58 -2.840841 1 Cs pz + 63 -2.793112 1 Cs py 55 2.750374 1 Cs pz + 51 -2.574209 1 Cs py 61 2.362382 1 Cs pz + 66 1.955493 1 Cs py 64 -1.744896 1 Cs pz + + Vector 176 Occ=0.000000D+00 E= 3.383008D+03 + MO Center= 4.9D-17, 1.9D-16, -5.2D-17, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -5.314321 1 Cs px 53 5.145085 1 Cs px + 59 4.419274 1 Cs px 62 -3.264152 1 Cs px + 50 -3.008332 1 Cs px 65 2.285274 1 Cs px + 68 -1.557098 1 Cs px 57 -0.963134 1 Cs py + 71 0.945646 1 Cs px 54 0.932463 1 Cs py + + Vector 177 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= -4.9D-17, -2.6D-16, 2.8D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 2.596714 1 Cs d -1 104 -2.122936 1 Cs d -1 + 114 -2.040462 1 Cs d -1 119 1.443876 1 Cs d -1 + 124 -0.999241 1 Cs d -1 129 0.672276 1 Cs d -1 + 110 -0.585298 1 Cs d 0 111 -0.555363 1 Cs d 1 + 105 0.478508 1 Cs d 0 115 0.459919 1 Cs d 0 + + Vector 178 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= -6.8D-17, -1.5D-16, 9.5D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 -1.775551 1 Cs d 0 108 1.655557 1 Cs d -2 + 105 1.451596 1 Cs d 0 115 1.395203 1 Cs d 0 + 103 -1.353496 1 Cs d -2 113 -1.300913 1 Cs d -2 + 111 1.132659 1 Cs d 1 120 -0.987277 1 Cs d 0 + 106 -0.926002 1 Cs d 1 118 0.920555 1 Cs d -2 + + Vector 179 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 1.4D-16, -3.9D-16, -4.5D-18, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.915736 1 Cs d 2 108 1.697645 1 Cs d -2 + 107 -1.566204 1 Cs d 2 117 -1.505358 1 Cs d 2 + 103 -1.387904 1 Cs d -2 113 -1.333985 1 Cs d -2 + 122 1.065225 1 Cs d 2 118 0.943958 1 Cs d -2 + 110 0.821163 1 Cs d 0 127 -0.737194 1 Cs d 2 + + Vector 180 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 1.7D-16, -6.8D-17, -3.4D-17, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.710094 1 Cs d 0 111 1.710901 1 Cs d 1 + 105 -1.398083 1 Cs d 0 106 -1.398743 1 Cs d 1 + 115 -1.343768 1 Cs d 0 116 -1.344402 1 Cs d 1 + 120 0.950880 1 Cs d 0 121 0.951329 1 Cs d 1 + 112 -0.870025 1 Cs d 2 109 0.767457 1 Cs d -1 + + Vector 181 Occ=0.000000D+00 E= 4.776471D+03 + MO Center= 1.6D-16, -1.5D-16, -1.1D-16, r^2= 1.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.655772 1 Cs d 1 112 1.660474 1 Cs d 2 + 106 -1.353672 1 Cs d 1 107 -1.357516 1 Cs d 2 + 116 -1.301083 1 Cs d 1 117 -1.304778 1 Cs d 2 + 108 -1.249915 1 Cs d -2 103 1.021864 1 Cs d -2 + 113 0.982166 1 Cs d -2 121 0.920675 1 Cs d 1 + + Vector 182 Occ=0.000000D+00 E= 6.303720D+03 + MO Center= 1.7D-17, 1.0D-15, 5.2D-16, r^2= 1.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -9.282164 1 Cs s 15 8.580986 1 Cs s + 17 7.809172 1 Cs s 18 -6.127504 1 Cs s + 19 4.663753 1 Cs s 14 -4.431753 1 Cs s + 20 -3.399476 1 Cs s 21 2.326703 1 Cs s + 22 -1.446395 1 Cs s 23 0.811815 1 Cs s + + Vector 183 Occ=0.000000D+00 E= 8.627527D+03 + MO Center= -9.8D-19, 1.2D-17, 4.3D-18, r^2= 8.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.632393 1 Cs py 54 -3.558058 1 Cs py + 57 2.993783 1 Cs py 48 -2.368614 1 Cs py + 60 -2.355578 1 Cs py 63 1.734160 1 Cs py + 50 -1.227814 1 Cs px 66 -1.225671 1 Cs py + 53 1.202687 1 Cs px 56 -1.011952 1 Cs px + + Vector 184 Occ=0.000000D+00 E= 8.627527D+03 + MO Center= -1.6D-17, 1.5D-17, 7.6D-17, r^2= 8.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.814069 1 Cs pz 55 -3.736017 1 Cs pz + 58 3.143519 1 Cs pz 49 -2.487081 1 Cs pz + 61 -2.473394 1 Cs pz 64 1.820895 1 Cs pz + 67 -1.286974 1 Cs pz 70 0.885000 1 Cs pz + 73 -0.541009 1 Cs pz 50 -0.428081 1 Cs px + + Vector 185 Occ=0.000000D+00 E= 8.627527D+03 + MO Center= 3.6D-17, 3.3D-17, -3.3D-18, r^2= 8.5D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.611227 1 Cs px 53 -3.537326 1 Cs px + 56 2.976339 1 Cs px 47 -2.354812 1 Cs px + 59 -2.341853 1 Cs px 62 1.724055 1 Cs px + 51 1.239394 1 Cs py 54 -1.214031 1 Cs py + 65 -1.218530 1 Cs px 57 1.021497 1 Cs py + + Vector 186 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= -1.3D-17, -1.7D-17, -1.0D-18, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 1.375663 1 Cs d -1 105 -1.265832 1 Cs d 0 + 99 -1.126675 1 Cs d -1 109 -1.054084 1 Cs d -1 + 100 1.036723 1 Cs d 0 110 0.969927 1 Cs d 0 + 106 -0.935010 1 Cs d 1 101 0.765778 1 Cs d 1 + 114 0.724322 1 Cs d -1 111 0.716439 1 Cs d 1 + + Vector 187 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= 2.1D-17, -8.4D-18, 1.7D-17, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 1.916254 1 Cs d 1 101 -1.569422 1 Cs d 1 + 111 -1.468305 1 Cs d 1 116 1.008957 1 Cs d 1 + 121 -0.701110 1 Cs d 1 105 -0.639118 1 Cs d 0 + 107 0.556891 1 Cs d 2 100 0.523441 1 Cs d 0 + 110 0.489716 1 Cs d 0 126 0.489759 1 Cs d 1 + + Vector 188 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= 1.1D-17, -6.0D-17, -2.5D-17, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.685214 1 Cs d -2 98 -1.380199 1 Cs d -2 + 108 -1.291273 1 Cs d -2 104 -1.280288 1 Cs d -1 + 99 1.048563 1 Cs d -1 109 0.981004 1 Cs d -1 + 113 0.887308 1 Cs d -2 114 -0.674104 1 Cs d -1 + 118 -0.616578 1 Cs d -2 119 0.468426 1 Cs d -1 + + Vector 189 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= 2.4D-17, -5.5D-17, -4.9D-18, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.916788 1 Cs d 2 102 -1.569859 1 Cs d 2 + 112 -1.468713 1 Cs d 2 117 1.009238 1 Cs d 2 + 103 -0.826408 1 Cs d -2 122 -0.701305 1 Cs d 2 + 98 0.676833 1 Cs d -2 108 0.633224 1 Cs d -2 + 127 0.489896 1 Cs d 2 104 -0.464938 1 Cs d -1 + + Vector 190 Occ=0.000000D+00 E= 1.196580D+04 + MO Center= 1.6D-17, -4.9D-17, -5.9D-19, r^2= 5.0D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.607595 1 Cs d 0 100 -1.316629 1 Cs d 0 + 110 -1.231799 1 Cs d 0 104 0.918483 1 Cs d -1 + 115 0.846440 1 Cs d 0 103 0.836854 1 Cs d -2 + 107 0.797562 1 Cs d 2 99 -0.752242 1 Cs d -1 + 109 -0.703775 1 Cs d -1 98 -0.685388 1 Cs d -2 + + Vector 191 Occ=0.000000D+00 E= 1.654513D+04 + MO Center= 1.7D-17, -3.1D-17, 1.9D-17, r^2= 5.9D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -7.309578 1 Cs s 14 7.187692 1 Cs s + 16 5.915262 1 Cs s 17 -4.511840 1 Cs s + 13 -4.044615 1 Cs s 18 3.478567 1 Cs s + 19 -2.660366 1 Cs s 20 1.954155 1 Cs s + 21 -1.345487 1 Cs s 22 0.839751 1 Cs s + + Vector 192 Occ=0.000000D+00 E= 2.306658D+04 + MO Center= 8.2D-18, -6.4D-18, -7.7D-18, r^2= 2.8D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 2.289739 1 Cs pz 52 -2.081395 1 Cs pz + 55 1.737611 1 Cs pz 46 -1.712011 1 Cs pz + 58 -1.419742 1 Cs pz 47 -1.372845 1 Cs px + 50 1.247930 1 Cs px 61 1.124199 1 Cs pz + 53 -1.041809 1 Cs px 44 1.026460 1 Cs px + + Vector 193 Occ=0.000000D+00 E= 2.306658D+04 + MO Center= 2.8D-18, -1.2D-17, -3.9D-18, r^2= 2.8D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.159457 1 Cs py 51 -1.962968 1 Cs py + 54 1.638744 1 Cs py 45 -1.614601 1 Cs py + 47 1.450820 1 Cs px 57 -1.338962 1 Cs py + 50 -1.318809 1 Cs px 53 1.100981 1 Cs px + 44 -1.084761 1 Cs px 60 1.060234 1 Cs py + + Vector 194 Occ=0.000000D+00 E= 2.306658D+04 + MO Center= 1.2D-17, -1.5D-17, 1.5D-18, r^2= 2.8D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.787398 1 Cs px 50 -1.624762 1 Cs px + 48 -1.569825 1 Cs py 51 1.426987 1 Cs py + 53 1.356400 1 Cs px 44 -1.336416 1 Cs px + 49 1.235002 1 Cs pz 54 -1.191291 1 Cs py + 45 1.173740 1 Cs py 52 -1.122629 1 Cs pz + + Vector 195 Occ=0.000000D+00 E= 4.251422D+04 + MO Center= 1.5D-18, 1.7D-17, 1.6D-17, r^2= 2.1D-04 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.889298 1 Cs s 14 -5.697694 1 Cs s + 15 4.515991 1 Cs s 12 -3.516898 1 Cs s + 16 -3.401090 1 Cs s 17 2.574774 1 Cs s + 18 -2.000092 1 Cs s 19 1.541377 1 Cs s + 20 -1.138268 1 Cs s 21 0.786320 1 Cs s + + Vector 196 Occ=0.000000D+00 E= 6.601919D+04 + MO Center= 7.6D-19, -4.5D-18, 3.3D-18, r^2= 8.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.552849 1 Cs py 42 -1.384440 1 Cs py + 48 -1.269095 1 Cs py 51 1.024122 1 Cs py + 46 -0.942570 1 Cs pz 54 -0.847379 1 Cs py + 43 0.840347 1 Cs pz 49 0.770333 1 Cs pz + 57 0.701008 1 Cs py 52 -0.621636 1 Cs pz + + Vector 197 Occ=0.000000D+00 E= 6.601919D+04 + MO Center= 3.8D-18, -9.9D-19, 5.9D-19, r^2= 8.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.771034 1 Cs px 41 -1.578964 1 Cs px + 47 -1.447411 1 Cs px 50 1.168018 1 Cs px + 53 -0.966442 1 Cs px 56 0.799505 1 Cs px + 59 -0.640552 1 Cs px 62 0.480728 1 Cs px + 65 -0.344628 1 Cs px 46 -0.313782 1 Cs pz + + Vector 198 Occ=0.000000D+00 E= 6.601919D+04 + MO Center= 2.8D-18, 6.6D-18, 1.0D-17, r^2= 8.3D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.522112 1 Cs pz 43 -1.357038 1 Cs pz + 49 -1.243975 1 Cs pz 52 1.003851 1 Cs pz + 45 0.907570 1 Cs py 55 -0.830607 1 Cs pz + 42 -0.809143 1 Cs py 48 -0.741729 1 Cs py + 58 0.687133 1 Cs pz 51 0.598553 1 Cs py + + Vector 199 Occ=0.000000D+00 E= 1.079685D+05 + MO Center= -5.3D-18, -5.0D-19, -1.4D-17, r^2= 7.7D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.746343 1 Cs s 13 -4.402187 1 Cs s + 14 3.412519 1 Cs s 11 -2.962519 1 Cs s + 15 -2.561018 1 Cs s 16 1.927038 1 Cs s + 17 -1.472074 1 Cs s 18 1.152212 1 Cs s + 19 -0.892237 1 Cs s 20 0.660780 1 Cs s + + Vector 200 Occ=0.000000D+00 E= 2.037359D+05 + MO Center= 1.9D-19, 3.3D-19, 3.8D-19, r^2= 2.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.204047 1 Cs pz 43 -1.090731 1 Cs pz + 46 0.769662 1 Cs pz 39 0.614612 1 Cs py + 49 -0.578833 1 Cs pz 42 -0.556769 1 Cs py + 52 0.469798 1 Cs pz 45 0.392878 1 Cs py + 55 -0.394621 1 Cs pz 58 0.330001 1 Cs pz + + Vector 201 Occ=0.000000D+00 E= 2.037359D+05 + MO Center= 6.6D-22, 3.2D-19, 2.5D-19, r^2= 2.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.158896 1 Cs py 42 -1.049830 1 Cs py + 45 0.740800 1 Cs py 40 -0.558139 1 Cs pz + 48 -0.557127 1 Cs py 43 0.505611 1 Cs pz + 51 0.452182 1 Cs py 38 -0.426409 1 Cs px + 41 0.386278 1 Cs px 54 -0.379823 1 Cs py + + Vector 202 Occ=0.000000D+00 E= 2.037359D+05 + MO Center= -3.5D-19, 1.4D-20, 7.7D-20, r^2= 2.0D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.282830 1 Cs px 41 -1.162099 1 Cs px + 44 0.820022 1 Cs px 47 -0.616707 1 Cs px + 50 0.500538 1 Cs px 53 -0.420442 1 Cs px + 56 0.351594 1 Cs px 39 0.339994 1 Cs py + 42 -0.307996 1 Cs py 59 -0.283539 1 Cs px + + Vector 203 Occ=0.000000D+00 E= 2.711637D+05 + MO Center= -1.7D-19, 2.7D-19, 8.4D-19, r^2= 2.7D-05 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.776508 1 Cs s 12 -3.362918 1 Cs s + 13 2.547320 1 Cs s 10 -2.447131 1 Cs s + 14 -1.892789 1 Cs s 15 1.425638 1 Cs s + 16 -1.083279 1 Cs s 17 0.833656 1 Cs s + 18 -0.655427 1 Cs s 19 0.508807 1 Cs s + + Vector 204 Occ=0.000000D+00 E= 6.687642D+05 + MO Center= 7.2D-18, 3.9D-18, -2.5D-18, r^2= 8.7D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.988765 1 Cs s 11 -2.546400 1 Cs s + 9 -2.005193 1 Cs s 12 1.874342 1 Cs s + 13 -1.372791 1 Cs s 14 1.026934 1 Cs s + 15 -0.781456 1 Cs s 16 0.597982 1 Cs s + 17 -0.462084 1 Cs s 18 0.364106 1 Cs s + + Vector 205 Occ=0.000000D+00 E= 6.700641D+05 + MO Center= 6.4D-19, -2.5D-18, 1.9D-18, r^2= 3.9D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.906938 1 Cs py 37 -0.718809 1 Cs pz + 39 -0.642887 1 Cs py 40 0.509531 1 Cs pz + 42 0.377681 1 Cs py 43 -0.299337 1 Cs pz + 35 -0.251348 1 Cs px 45 -0.252362 1 Cs py + 46 0.200014 1 Cs pz 48 0.192540 1 Cs py + + Vector 206 Occ=0.000000D+00 E= 6.700641D+05 + MO Center= -8.6D-19, -1.9D-18, -1.8D-18, r^2= 3.9D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.837625 1 Cs pz 36 0.760713 1 Cs py + 40 -0.593755 1 Cs pz 39 -0.539235 1 Cs py + 35 0.349425 1 Cs px 43 0.348817 1 Cs pz + 42 0.316788 1 Cs py 38 -0.247691 1 Cs px + 46 -0.233075 1 Cs pz 45 -0.211674 1 Cs py + + Vector 207 Occ=0.000000D+00 E= 6.700641D+05 + MO Center= -6.5D-18, 2.2D-19, 2.7D-18, r^2= 3.9D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.103233 1 Cs px 38 -0.782033 1 Cs px + 41 0.459425 1 Cs px 37 -0.429064 1 Cs pz + 44 -0.306983 1 Cs px 40 0.304144 1 Cs pz + 47 0.234213 1 Cs px 50 -0.192950 1 Cs px + 43 -0.178677 1 Cs pz 53 0.163525 1 Cs px + + Vector 208 Occ=0.000000D+00 E= 1.609339D+06 + MO Center= -4.3D-20, -2.0D-20, 2.6D-20, r^2= 2.7D-06 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.364471 1 Cs s 10 -1.919494 1 Cs s + 8 -1.650215 1 Cs s 11 1.360374 1 Cs s + 12 -0.973916 1 Cs s 13 0.719755 1 Cs s + 14 -0.544146 1 Cs s 15 0.416890 1 Cs s + 16 -0.320217 1 Cs s 17 0.247945 1 Cs s + + Vector 209 Occ=0.000000D+00 E= 2.403679D+06 + MO Center= -5.6D-21, -1.2D-19, 3.9D-21, r^2= 5.1D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.812566 1 Cs pz 33 -0.720495 1 Cs py + 37 -0.405575 1 Cs pz 36 0.359620 1 Cs py + 40 0.194274 1 Cs pz 39 -0.172261 1 Cs py + 43 -0.110486 1 Cs pz 42 0.097967 1 Cs py + 46 0.075211 1 Cs pz 45 -0.066689 1 Cs py + + Vector 210 Occ=0.000000D+00 E= 2.403679D+06 + MO Center= 9.1D-21, 6.0D-20, 2.0D-20, r^2= 5.1D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.743320 1 Cs py 34 0.623096 1 Cs pz + 32 -0.492075 1 Cs px 36 -0.371012 1 Cs py + 37 -0.311005 1 Cs pz 35 0.245608 1 Cs px + 39 0.177718 1 Cs py 40 0.148974 1 Cs pz + 38 -0.117649 1 Cs px 42 -0.101070 1 Cs py + + Vector 211 Occ=0.000000D+00 E= 2.403679D+06 + MO Center= -6.4D-21, 4.4D-21, 5.5D-21, r^2= 5.1D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.968112 1 Cs px 35 -0.483212 1 Cs px + 34 0.366604 1 Cs pz 33 0.333576 1 Cs py + 38 0.231463 1 Cs px 37 -0.182983 1 Cs pz + 36 -0.166497 1 Cs py 41 -0.131636 1 Cs px + 44 0.089608 1 Cs px 40 0.087650 1 Cs pz + + Vector 212 Occ=0.000000D+00 E= 3.788636D+06 + MO Center= -3.5D-20, -7.8D-20, -2.3D-20, r^2= 7.3D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.878793 1 Cs s 9 -1.436682 1 Cs s + 7 -1.410143 1 Cs s 10 0.972021 1 Cs s + 11 -0.672383 1 Cs s 12 0.486557 1 Cs s + 13 -0.363519 1 Cs s 14 0.276653 1 Cs s + 15 -0.212710 1 Cs s 16 0.163685 1 Cs s + + Vector 213 Occ=0.000000D+00 E= 9.115002D+06 + MO Center= 1.4D-20, -4.9D-21, 5.7D-21, r^2= 1.6D-07 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.394638 1 Cs s 6 -1.197374 1 Cs s + 8 -0.999440 1 Cs s 9 0.641830 1 Cs s + 10 -0.425947 1 Cs s 11 0.298544 1 Cs s + 12 -0.218585 1 Cs s 13 0.164423 1 Cs s + 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s + + Vector 214 Occ=0.000000D+00 E= 2.193258D+07 + MO Center= 7.4D-21, -2.1D-21, 3.0D-21, r^2= 3.3D-08 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.267698 1 Cs s 5 1.192455 1 Cs s + 7 0.720826 1 Cs s 8 -0.432172 1 Cs s + 9 0.271507 1 Cs s 10 -0.182206 1 Cs s + 4 0.161174 1 Cs s 11 0.129072 1 Cs s + 12 -0.095088 1 Cs s 13 0.071754 1 Cs s + + Vector 215 Occ=0.000000D+00 E= 5.099361D+07 + MO Center= 2.7D-20, -1.3D-21, 7.2D-23, r^2= 6.8D-09 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.309296 1 Cs s 4 -1.173129 1 Cs s + 6 -0.694800 1 Cs s 7 0.317162 1 Cs s + 8 -0.184641 1 Cs s 3 -0.173945 1 Cs s + 9 0.116766 1 Cs s 10 -0.079017 1 Cs s + 11 0.056263 1 Cs s 2 -0.053589 1 Cs s + + Vector 216 Occ=0.000000D+00 E= 1.148685D+08 + MO Center= -2.4D-21, -7.0D-21, 1.1D-21, r^2= 1.3D-09 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.299719 1 Cs s 3 -1.104427 1 Cs s + 5 -0.718416 1 Cs s 6 0.305644 1 Cs s + 2 -0.246781 1 Cs s 7 -0.133612 1 Cs s + 8 0.077995 1 Cs s 9 -0.049631 1 Cs s + 10 0.033727 1 Cs s 1 -0.033174 1 Cs s + + Vector 217 Occ=0.000000D+00 E= 2.497735D+08 + MO Center= -8.1D-22, 4.1D-22, -4.1D-22, r^2= 3.4D-10 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.422409 1 Cs s 2 -1.242480 1 Cs s + 4 -0.798905 1 Cs s 5 0.348898 1 Cs s + 6 -0.141272 1 Cs s 1 -0.119662 1 Cs s + 7 0.061727 1 Cs s 8 -0.036196 1 Cs s + + Vector 218 Occ=0.000000D+00 E= 3.467943D+09 + MO Center= -3.1D-23, -7.8D-23, 1.2D-22, r^2= 5.3D-11 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.377416 1 Cs s 2 -1.340065 1 Cs s + 3 0.697030 1 Cs s 4 -0.302199 1 Cs s + 5 0.126097 1 Cs s 6 -0.051417 1 Cs s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 5 4 6 7 8 7 10 + overlap 1.000 1.000 0.800 0.760 0.741 1.000 0.691 0.821 0.722 0.732 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 14 15 16 17 17 20 22 + overlap 0.664 0.811 0.819 0.629 1.000 0.840 0.709 0.702 0.690 0.556 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 23 19 21 24 25 27 26 29 28 31 + overlap 0.794 0.798 0.867 1.000 0.873 0.877 0.995 0.638 0.830 0.784 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 32 30 33 36 34 35 38 40 39 41 + overlap 0.650 0.694 0.809 0.730 0.591 0.715 0.682 0.749 0.572 0.774 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 37 42 43 45 44 46 50 47 49 48 + overlap 0.671 0.967 0.980 0.941 0.932 0.832 0.967 0.829 0.866 0.942 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 56 53 51 57 52 52 55 58 61 59 + overlap 0.704 0.752 0.912 0.624 0.653 0.736 0.580 0.999 0.658 0.721 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 63 60 62 65 66 64 73 70 70 71 + overlap 0.768 0.848 0.773 0.779 0.740 0.781 0.764 0.648 0.600 0.620 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 67 68 80 76 82 74 80 81 75 + overlap 0.518 0.727 0.764 0.593 0.640 0.664 0.618 0.614 0.546 0.656 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 78 77 83 92 94 91 91 95 84 87 + overlap 0.548 0.578 1.000 0.691 0.734 0.708 0.672 0.808 0.527 0.605 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 88 86 87 90 89 97 96 98 103 102 + overlap 0.759 0.515 0.569 0.543 0.674 0.892 0.663 0.758 0.601 0.581 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 100 99 105 99 104 113 112 109 110 108 + overlap 0.653 0.662 0.812 0.556 0.840 0.754 0.653 0.717 0.545 0.614 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 114 107 111 106 117 119 118 119 115 120 + overlap 0.593 0.653 0.640 0.673 0.700 0.720 0.659 0.559 0.703 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 123 121 122 126 128 124 128 125 129 131 + overlap 0.943 0.827 0.836 0.775 0.678 0.651 0.599 0.887 1.000 0.905 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 130 132 135 134 136 133 133 139 139 138 + overlap 0.940 0.962 0.707 0.776 0.747 0.707 0.581 0.701 0.707 0.832 + + + alpha 141 142 143 144 145 146 147 148 149 150 + beta 141 146 144 143 143 145 149 147 148 150 + overlap 1.000 0.828 0.757 0.559 0.704 0.774 0.896 0.974 0.921 1.000 + + + alpha 151 152 153 154 155 156 157 158 159 160 + beta 151 152 154 151 153 157 156 158 161 160 + overlap 0.587 0.857 0.924 0.652 0.718 0.969 0.976 0.988 0.897 0.928 + + + alpha 161 162 163 164 165 166 167 168 169 170 + beta 163 159 162 164 166 167 165 169 170 168 + overlap 0.886 0.749 0.824 1.000 0.876 0.798 0.695 0.695 0.871 0.659 + + + alpha 171 172 173 174 175 176 177 178 179 180 + beta 171 172 173 174 176 175 181 177 178 179 + overlap 0.717 0.721 1.000 0.847 0.940 0.836 0.983 0.926 0.819 0.844 + + + alpha 181 182 183 184 185 186 187 188 189 190 + beta 180 182 183 185 184 189 186 188 190 187 + overlap 0.884 1.000 0.698 0.718 0.805 0.844 0.625 0.866 0.669 0.720 + + + alpha 191 192 193 194 195 196 197 198 199 200 + beta 191 194 193 192 195 196 197 198 199 201 + overlap 1.000 0.834 0.718 0.863 1.000 0.974 0.759 0.754 1.000 0.895 + + + alpha 201 202 203 204 205 206 207 208 209 210 + beta 200 202 203 204 207 206 205 208 211 210 + overlap 0.943 0.848 1.000 1.000 0.703 0.859 0.805 1.000 0.827 0.893 + + + alpha 211 212 213 214 215 216 217 218 + beta 209 212 213 214 215 216 217 218 + overlap 0.873 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7506 (Exact = 0.7500) + + + Task times cpu: 59.9s wall: 60.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision sf 1(218,218), handle: -981 + array 1 => double precision sf 1(218,218), handle: -980 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 347 345 8442 2.91e+04 686 0 0 2588 +number of processes/call 1.10e+00 1.03e+00 1.32e+00 0.00e+00 0.00e+00 +bytes total: 8.37e+08 2.92e+08 2.61e+08 0.00e+00 0.00e+00 2.07e+04 +bytes remote: 1.67e+07 3.03e+06 2.01e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 26233248 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 21 52 + current total bytes 0 0 + maximum total bytes 2447336 47050184 + maximum total K-bytes 2448 47051 + maximum total M-bytes 3 48 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 59.9s wall: 60.3s