--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Centers: 1 S 8 1.00 Exponent= 1276.947800000 Coefficients= 0.001918960 Exponent= 191.781890000 Coefficients= 0.014632860 Exponent= 43.622048000 Coefficients= 0.071036750 Exponent= 12.235723000 Coefficients= 0.234122540 Exponent= 3.846099700 Coefficients= 0.466566800 Exponent= 1.280963100 Coefficients= 0.355905340 Exponent= 0.196199100 Coefficients= 0.020223330 Exponent= 0.067298100 Coefficients= -0.005286010 S 8 1.00 Exponent= 1276.947800000 Coefficients= 0.000368140 Exponent= 191.781890000 Coefficients= 0.002806820 Exponent= 43.622048000 Coefficients= 0.014015120 Exponent= 12.235723000 Coefficients= 0.048414840 Exponent= 3.846099000 Coefficients= 0.118460050 Exponent= 1.280963000 Coefficients= 0.164985270 Exponent= 0.196199000 Coefficients= -0.497594890 Exponent= 0.067298000 Coefficients= -0.611734090 P 4 1.00 Exponent= 3.415834000 Coefficients= 0.031873200 Exponent= 0.678637000 Coefficients= 0.180993700 Exponent= 0.182357000 Coefficients= 0.502995750 Exponent= 0.053438000 Coefficients= 0.491074470 **** Basis set in the form of general basis input: 1 0 S 8 1.00 0.1276947800D+04 0.1918960000D-02 0.1917818900D+03 0.1463286000D-01 0.4362204800D+02 0.7103675000D-01 0.1223572300D+02 0.2341225400D+00 0.3846099700D+01 0.4665668000D+00 0.1280963100D+01 0.3559053400D+00 0.1961991000D+00 0.2022333000D-01 0.6729810000D-01 -0.5286010000D-02 S 8 1.00 0.1276947800D+04 0.3681400000D-03 0.1917818900D+03 0.2806820000D-02 0.4362204800D+02 0.1401512000D-01 0.1223572300D+02 0.4841484000D-01 0.3846099000D+01 0.1184600500D+00 0.1280963000D+01 0.1649852700D+00 0.1961990000D+00 -0.4975948900D+00 0.6729800000D-01 -0.6117340900D+00 P 4 1.00 0.3415834000D+01 0.3187320000D-01 0.6786370000D+00 0.1809937000D+00 0.1823570000D+00 0.5029957500D+00 0.5343800000D-01 0.4910744700D+00 **** ****** Overlap ****** 1 2 3 4 5 1 0.100000D+01 2 0.000000D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 ****** Kinetic Energy ****** 1 2 3 4 5 1 0.677222D+01 2 0.158635D+01 0.544767D+00 3 0.000000D+00 0.000000D+00 0.384250D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.384250D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.384250D+00 ***** Potential Energy ***** 1 2 3 4 5 1 0.147118D+02 2 0.180400D+01 0.216517D+01 3 0.000000D+00 0.000000D+00 0.174121D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.174121D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.174121D+01 ****** Core Hamiltonian ****** 1 2 3 4 5 1 -0.793961D+01 2 -0.217652D+00 -0.162041D+01 3 0.000000D+00 0.000000D+00 -0.135696D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 -0.135696D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.135696D+01 *** Dumping Two-Electron integrals *** IntCnt= 0 ITotal= 33 NWIIB= 131072 ISym2E=0 I= 5 J= 5 K= 5 L= 5 Int= 0.326141418638D+00 I= 5 J= 5 K= 4 L= 4 Int= 0.292596678813D+00 I= 5 J= 5 K= 3 L= 3 Int= 0.292596678813D+00 I= 5 J= 4 K= 5 L= 4 Int= 0.167723699125D-01 I= 5 J= 3 K= 5 L= 3 Int= 0.167723699125D-01 I= 4 J= 4 K= 4 L= 4 Int= 0.326141418638D+00 I= 4 J= 4 K= 3 L= 3 Int= 0.292596678813D+00 I= 4 J= 3 K= 4 L= 3 Int= 0.167723699125D-01 I= 3 J= 3 K= 3 L= 3 Int= 0.326141418638D+00 I= 5 J= 2 K= 5 L= 2 Int= 0.683256264844D-01 I= 5 J= 5 K= 2 L= 2 Int= 0.326639812421D+00 I= 4 J= 2 K= 4 L= 2 Int= 0.683256264844D-01 I= 4 J= 4 K= 2 L= 2 Int= 0.326639812421D+00 I= 3 J= 2 K= 3 L= 2 Int= 0.683256264844D-01 I= 3 J= 3 K= 2 L= 2 Int= 0.326639812421D+00 I= 5 J= 2 K= 5 L= 1 Int= -0.112066225318D-01 I= 5 J= 5 K= 2 L= 1 Int= 0.322718411453D-02 I= 4 J= 2 K= 4 L= 1 Int= -0.112066225318D-01 I= 4 J= 4 K= 2 L= 1 Int= 0.322718411453D-02 I= 3 J= 2 K= 3 L= 1 Int= -0.112066225318D-01 I= 3 J= 3 K= 2 L= 1 Int= 0.322718411453D-02 I= 5 J= 1 K= 5 L= 1 Int= 0.824898538341D-02 I= 5 J= 5 K= 1 L= 1 Int= 0.432732700065D+00 I= 4 J= 1 K= 4 L= 1 Int= 0.824898538341D-02 I= 4 J= 4 K= 1 L= 1 Int= 0.432732700065D+00 I= 3 J= 1 K= 3 L= 1 Int= 0.824898538341D-02 I= 3 J= 3 K= 1 L= 1 Int= 0.432732700065D+00 I= 2 J= 2 K= 2 L= 2 Int= 0.354527509043D+00 I= 2 J= 2 K= 2 L= 1 Int= 0.666516353075D-02 I= 2 J= 1 K= 2 L= 1 Int= 0.280316415661D-01 I= 2 J= 2 K= 1 L= 1 Int= 0.495442856387D+00 I= 2 J= 1 K= 1 L= 1 Int= 0.200608154310D+00 I= 1 J= 1 K= 1 L= 1 Int= 0.226966226941D+01 ********************************************************************** Alpha occ. eigenvalues -- -4.70712 -0.30300 Alpha virt. eigenvalues -- 0.08521 0.08521 0.08521 Molecular Orbital Coefficients 1 2 3 4 5 O O V V V EIGENVALUES -- -4.70712 -0.30300 0.08521 0.08521 0.08521 1 1 Be 1S 1.00000 -0.00236 0.00000 0.00000 0.00000 2 2S 0.00236 1.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 1.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 1.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 1.00000