8.0 Molcas service pack 1 Mon Jan 18 15:12:10 2016 OPBE OPBE 8 6 6 6 1 1 1 1 52.0315 &GATEWAY coord=acrolein.xyz basis=6-31G* > DO WHILE &SEWARD &SCF ; KSDFT=OPBE &SLAPAF > END DO 8.000000 8.000000 s p d 10 4 1 3 2 1 6.000000 6.000000 s p d 10 4 1 3 2 1 1.000000 1.000000 s 4 2 Reflection in the xy-plane x, y, xy, Rz z, xz, Ry, yz, Rx, I Cs E s(xy) a' a" 1 1 1 -1 8 6 6 6 1 1 1 1 52.0315 Mon Jan 18 15:12:10 2016 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals Mon Jan 18 15:12:11 2016 8 6 6 6 1 1 1 1 52.0315 1 2 a' a" 0 0 13 2 39 14 0 0 52 16 52 16 KS-DFT -191.8230399104 -489.0971107880 194.4993547417 102.7747161359 190.2247441300 1.0084021445 0.0000000000 0.0000000000 0.0000000000 0.0000005450 Mon Jan 18 15:12:23 2016 30.000000 -0.000000 O1 C2 C3 C4 H5 H6 H7 H8 1s 2s 2px 2pz 2py *s *px *110 *020 *002 *200 *pz *py *101 *011 8.3840 6.3818 6.1704 5.8016 0.8678 0.7975 0.7962 0.8007 -0.3840 -0.3818 -0.1704 0.1984 0.1322 0.2025 0.2038 0.1993 1.9932 1.9937 1.9939 1.9939 0.5377 0.5281 0.5286 0.5283 0.9317 0.6867 0.6884 0.7129 0.0000 0.0000 0.0000 0.0000 0.9538 0.7602 0.7476 0.7285 0.0000 0.0000 0.0000 0.0000 0.7821 0.5207 0.5611 0.4874 0.0000 0.0000 0.0000 0.0000 1.1028 0.7427 0.7393 0.7407 0.0000 0.0000 0.0000 0.0000 0.9846 0.6262 0.5524 0.4486 0.3301 0.2694 0.2676 0.2724 0.4675 0.2747 0.1795 0.0929 0.0000 0.0000 0.0000 0.0000 0.0074 0.0078 0.0091 0.0288 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0265 0.0261 0.0271 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0107 -0.0097 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0101 0.0231 0.0160 0.0318 0.0000 0.0000 0.0000 0.0000 0.5058 0.4078 0.4043 0.2915 0.0000 0.0000 0.0000 0.0000 0.6301 0.3181 0.2558 0.2116 0.0000 0.0000 0.0000 0.0000 0.0095 0.0036 0.0046 0.0151 0.0000 0.0000 0.0000 0.0000 0.0016 0.0007 0.0018 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0000 3.0157 0.5102 0.0000 3.0586 0.0000 0.0000 0.0000 -25.0697 -0.5844 0.0000 -21.0632 0.0000 -24.2424 -0.0763 -0.0136 0.0000 -2.4169 -0.8765 0.0000 3.5928 0.0000 -1.1759 0.1425E-01 0.1200E-02 No 0.2453E-02 0.3000E-03 No 0.2459E-01 0.1800E-02 No 0.8248E-02 0.4500E-03 No Mon Jan 18 15:12:27 2016 0.8095E-02 0.1200E-02 No 0.7415E-03 0.3000E-03 No 0.1407E-01 0.1800E-02 No 0.2580E-02 0.4500E-03 No Mon Jan 18 15:12:37 2016 0.9552E-03 0.1200E-02 Yes 0.1177E-03 0.3000E-03 Yes 0.1500E-02 0.1800E-02 Yes 0.2002E-03 0.4500E-03 Yes Mon Jan 18 15:12:47 2016 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals 8 6 6 6 1 1 1 1 52.0315 1 2 a' a" 0 0 13 2 39 14 0 0 52 16 52 16 KS-DFT -191.8231657611 -488.4526660652 194.1753472056 102.4541530985 190.1709798887 1.0086878969 0.0000000000 0.0000000000 0.0000000000 0.0000061876 Mon Jan 18 15:12:52 2016 30.000000 -0.000000 O1 C2 C3 C4 H5 H6 H7 H8 1s 2s 2px 2pz 2py *s *px *110 *020 *002 *200 *pz *py *101 *011 8.3832 6.3810 6.1731 5.8006 0.8680 0.7973 0.7961 0.8007 -0.3832 -0.3810 -0.1731 0.1994 0.1320 0.2027 0.2039 0.1993 1.9932 1.9937 1.9939 1.9939 0.5358 0.5266 0.5268 0.5268 0.9321 0.6860 0.6880 0.7124 0.0000 0.0000 0.0000 0.0000 0.9545 0.7567 0.7448 0.7272 0.0000 0.0000 0.0000 0.0000 0.7823 0.5196 0.5601 0.4868 0.0000 0.0000 0.0000 0.0000 1.1006 0.7399 0.7366 0.7388 0.0000 0.0000 0.0000 0.0000 0.9847 0.6293 0.5559 0.4509 0.3322 0.2706 0.2693 0.2739 0.4692 0.2757 0.1799 0.0930 0.0000 0.0000 0.0000 0.0000 0.0073 0.0078 0.0090 0.0283 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0264 0.0258 0.0272 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0106 -0.0096 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0100 0.0229 0.0163 0.0320 0.0000 0.0000 0.0000 0.0000 0.5060 0.4087 0.4060 0.2914 0.0000 0.0000 0.0000 0.0000 0.6282 0.3205 0.2602 0.2128 0.0000 0.0000 0.0000 0.0000 0.0094 0.0036 0.0045 0.0149 0.0000 0.0000 0.0000 0.0000 0.0017 0.0007 0.0018 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0000 3.0147 0.5300 0.0000 3.0610 0.0000 0.0000 0.0000 -25.0322 -0.5998 0.0000 -21.0840 0.0000 -24.2879 -0.0788 -0.0150 0.0000 -2.3463 -0.8997 0.0000 3.5761 0.0000 -1.2298 auto|gateway|GATEWAY|auto|SEWARD|scf|SCF|slapaf|alaska|ALASKA|slapaf|SLAPAF|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|last_energy|Last_Energy|SEWARD|SCF 8 6 6 6 1 1 1 1 52.0315