----------------------------------------------------------- E X T R A P Basis-set extrapolation of energies, gradients, and force constants ----------------------------------------------------------- extrapolation of gradients within geometry optimization extrapolation of HF-SCF is requested: 1 calculations are requested calculation Nr. 1 uses basis set PVTZ extrapolation of CCSD(T) is requested 1 calculations are requested calculation Nr. 1 uses basis set PVDZ in runit xjoda > out_extrap 0 individual calculations are performed HF-SCF calculation performed with PVTZ CCSD(T) calculation performed with PVDZ extrapolation started SCF energy is -100.0580114223 Hartree SCF gradient: 0.00000000000000D+000 0.00000000000000D+000 2.44722102000000D-002 0.00000000000000D+000 0.00000000000000D+000 -2.44722102000000D-002 CCSD(T) correlation energy is -0.2087357132 Hartree CCSD(T) correlation energy contribution to gradient 0.00000000000000D+000 0.00000000000000D+000 -2.32185892000000D-002 0.00000000000000D+000 0.00000000000000D+000 2.32185892000000D-002 Total energy is -100.2667471355 Hartree Total energy gradient (in a.u.): 0.00000000000000D+000 0.00000000000000D+000 1.25362100000000D-003 0.00000000000000D+000 0.00000000000000D+000 -1.25362100000000D-003 no convergence achieved individual calculations are performed HF-SCF calculation performed with PVTZ CCSD(T) calculation performed with PVDZ extrapolation started SCF energy is -100.0580582411 Hartree SCF gradient: 0.00000000000000D+000 0.00000000000000D+000 2.32237456000000D-002 0.00000000000000D+000 0.00000000000000D+000 -2.32237456000000D-002 CCSD(T) correlation energy is -0.2086901312 Hartree CCSD(T) correlation energy contribution to gradient 0.00000000000000D+000 0.00000000000000D+000 -2.32189811000000D-002 0.00000000000000D+000 0.00000000000000D+000 2.32189811000000D-002 Total energy is -100.2667483723 Hartree Total energy gradient (in a.u.): 0.00000000000000D+000 0.00000000000000D+000 4.76450000000059D-006 0.00000000000000D+000 0.00000000000000D+000 -4.76450000000059D-006 no convergence achieved individual calculations are performed HF-SCF calculation performed with PVTZ CCSD(T) calculation performed with PVDZ extrapolation started SCF energy is -100.0580584150 Hartree SCF gradient: 0.00000000000000D+000 0.00000000000000D+000 2.32189645000000D-002 0.00000000000000D+000 0.00000000000000D+000 -2.32189645000000D-002 CCSD(T) correlation energy is -0.2086899573 Hartree CCSD(T) correlation energy contribution to gradient 0.00000000000000D+000 0.00000000000000D+000 -2.32189827000000D-002 0.00000000000000D+000 0.00000000000000D+000 2.32189827000000D-002 Total energy is -100.2667483723 Hartree Total energy gradient (in a.u.): 0.00000000000000D+000 0.00000000000000D+000 -1.81999999966653D-008 0.00000000000000D+000 0.00000000000000D+000 1.81999999966653D-008 no convergence achieved individual calculations are performed HF-SCF calculation performed with PVTZ CCSD(T) calculation performed with PVDZ extrapolation started SCF energy is -100.0580584143 Hartree SCF gradient: 0.00000000000000D+000 0.00000000000000D+000 2.32189827000000D-002 0.00000000000000D+000 0.00000000000000D+000 -2.32189827000000D-002 CCSD(T) correlation energy is -0.2086899580 Hartree CCSD(T) correlation energy contribution to gradient 0.00000000000000D+000 0.00000000000000D+000 -2.32189827000000D-002 0.00000000000000D+000 0.00000000000000D+000 2.32189827000000D-002 Total energy is -100.2667483723 Hartree Total energy gradient (in a.u.): 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 convergence achieved