Ca+ΒΆ
molecular system: Ca(20.00) ( 0.00) R = 2.00000 bohr = 1.05835 angstroms grid: [451x859;200.00] Z1 20.0 Z2 0.0 R 2.00000 F 0.001 E(-2F) -6.765734301701967e+02 E(-1F) -6.765717205981896e+02 E( 0F) -6.765700125879588e+02 E(+1F) -6.765683061390804e+02 E(+2F) -6.765666012508567e+02 Q1(-2F) -1.870716198724991e-02 Q2(-2F) 6.224130715703238e-03 Q1(-1F) -9.357734757341861e-03 Q2(-1F) 3.122573452057615e-03 Q1( 0F) -1.546847066244221e-09 Q2( 0F) -4.250231020446019e-08 Q1(+1F) 9.365550739550048e-03 Q2(+1F) -3.143722441401748e-03 Q1(+2F) 1.873843137211992e-02 Q2(+2F) -6.308513693893887e-03 Relative errors of total energy and dipole and quadrupole moments: DeltaE 1.0e-12 DeltaQ1 1.0e-08 DeltaQ2 1.0e-11 mu_z -1.7072295545972338 (E h^2) -0.0000000015468471 (Q_1) mu_z -1.7072294610992838 (E h^4) -0.0000000015468471 (Q_1) +Delta -1.7072299122086558 (E h^4) -0.0000000015468471 (Q_1) alpha_zz 1.5613525192748057 (E h^2) 9.3616427484459539 (Q_1 h^2) alpha_zz 1.5613752661162530 (E h^4) 9.3617242179804538 (Q_1 h^4) +Delta 1.5622774848604117 9.3617242803653511 beta_zzz 7.8190759023200940 (Q_1 h^2) beta_zzz -0.5608171704807319 (E h^4) 7.8193946560815970 (Q_1 h^4) +Delta 0.1158468876383267 (E h^4) 7.8192698862852499 gamma_zzzz -488.8172069929252643 (Q_1 h^4) +Delta -488.9107843401851596 Az,zz -3.1331479467296814 ( h^2) -3.1331435615064818 (Q_2 h^4) +Delta -3.1331435615272984 Bzz,zz -21.0639847237240865 ( h^2) -21.0604818341120783 (Q_2 h^4) +Delta -21.0604817924775602
