KrΒΆ
molecular system: Kr(36.00) ( 0.00) R = 2.00000 bohr = 1.05835 angstroms grid: [1039x1987;200.00] Z1 36.0 Z2 0.0 R 2.00000 F 0.0002 E(-2F) -2.752054978670451e+03 E(-1F) -2.752054977681933e+03 E( 0F) -2.752054977352503e+03 E(+1F) -2.752054977681941e+03 E(+2F) -2.752054978670542e+03 Q1(-2F) -6.590713343614909e-03 Q2(-2F) -2.381175412527338e-05 Q1(-1F) -3.295347443894544e-03 Q2(-1F) -5.953037001859436e-06 Q1( 0F) 4.394771793183310e-10 Q2( 0F) -2.254288759257384e-10 Q1(+1F) 3.295348328630235e-03 Q2(+1F) -5.953032494323954e-06 Q1(+2F) 6.590714160294016e-03 Q2(+2F) -2.381176203751169e-05 Relative errors of total energy and dipole and quadrupole moments: DeltaE 1.0e-12 DeltaQ1 1.0e-08 DeltaQ2 1.0e-11 mu_z 0.0000000204636308 (E h^2) 0.0000000004394772 (Q_1) mu_z -0.0000000104212935 (E h^4) 0.0000000004394772 (Q_1) +Delta -0.0000091841911853 (E h^4) 0.0000000004394772 (Q_1) alpha_zz 16.4716993822366931 (E h^2) 16.4767394313119482 (Q_1 h^2) alpha_zz 16.4706297785717943 (E h^4) 16.4767244484538757 (Q_1 h^4) +Delta 16.5623674774906213 16.4767245582987876 beta_zzz 0.0001445333080622 (Q_1 h^2) beta_zzz 4.6611603465862572 (E h^4) 0.0003224511731121 (Q_1 h^4) +Delta 348.6775312921963632 (E h^4) -0.0007759979652489 gamma_zzzz 2247.4287104186537363 (Q_1 h^4) +Delta 2243.3095261497996944 Az,zz 0.0000000112688387 ( h^2) 0.0000000183218842 (Q_2 h^4) +Delta 0.0000000183220827 Bzz,zz -297.6404659607884469 ( h^2) -297.6392352288987126 (Q_2 h^4) +Delta -297.6392352308830596
