8.0 Molcas Sat Jan 16 11:55:14 2016 BLYP BLYP BLYP 6 6 8 8 1 1 1 1 56.0202 &GATEWAY coord=acetic.xyz basis=ano-s-vdzp > DO WHILE &SEWARD &SCF ; KSDFT=BLYP &SLAPAF > END DO &MCKINLEY C|ANO-S|||3S2P1D| 6.000000 6.000000 s p d 10 6 3 3 2 1 O|ANO-S|||3S2P1D| 8.000000 8.000000 s p d 10 6 3 3 2 1 H|ANO-S|||2S1P| 1.000000 1.000000 s p 7 3 2 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I C1 E a 1 6 6 8 8 1 1 1 1 56.0202 Jan 16 11:55:14 2016 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals Jan 16 11:55:22 2016 6 6 8 8 1 1 1 1 56.0202 1 a 0 16 60 0 76 76 KS-DFT -229.0854749287 -573.5441195779 227.2688223827 117.1898222666 227.5320104889 1.0068274545 0.0000000000 0.0000000000 0.0000000000 0.0000005540 Jan 16 11:56:33 2016 32.000000 -0.000000 C1 C2 O3 O4 H5 H6 H7 H8 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 3d2+ 3d1+ 3d0 3d1- 3d2- 5.8009 6.2329 8.1934 8.2679 0.8999 0.8996 0.8657 0.8398 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0.0062 0.0000 0.0000 0.0000 0.0000 0.0449 0.0116 0.0025 0.0051 0.0000 0.0000 0.0000 0.0000 0.0512 0.0176 0.0050 0.0060 0.0000 0.0000 0.0000 0.0000 0.0513 0.0118 0.0059 0.0061 0.0000 0.0000 0.0000 0.0000 0.0622 0.0137 0.0040 0.0071 0.0000 0.0000 0.0000 0.0000 -0.0000 -1.0670 -1.1455 -0.8471 1.7799 0.0000 0.0000 0.0000 -19.6227 -2.5692 -1.4864 -26.6475 -2.2005 -25.2335 -0.9916 0.8656 0.0686 6.3178 -3.8538 -2.2295 -4.2194 -3.3007 -2.0984 C1 C2 O3 O4 H5 H6 H7 H8 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -5.4927 -6.4438 -8.4571 -8.4345 -0.8369 -0.8370 -0.8405 -0.6576 0.5073 -0.4438 -0.4571 -0.4345 0.1631 0.1630 0.1595 0.3424 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals Jan 16 12:03:55 2016 6 6 8 8 1 1 1 1 56.0202 1 a 0 16 60 0 76 76 KS-DFT -229.0887309908 -577.3344690910 229.1278215508 119.1179165494 227.7547812379 1.0058569561 0.0000000000 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auto|gateway|GATEWAY|auto|SEWARD|scf|SCF|slapaf|alaska|ALASKA|slapaf|SLAPAF|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|auto|seward|scf|slapaf|alaska|slapaf|last_energy|Last_Energy|SEWARD|SCF|mckinley|MCKINLEY|seward|SEWARD|scf|SCF|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf|seward|scf|slapaf|alaska|slapaf C1 C2 O3 O4 H5 H6 H7 H8 72.78|409.43|524.37|555.29|641.43|819.00|955.57|1025.37|1147.68|1285.43|1355.42|1430.75|1435.27|1744.19|2963.96|3037.74|3088.44|3581.48 0.445E+00 0.572E+01 0.237E+02 0.288E+02 0.780E+02 0.863E+01 0.902E+02 0.679E+01 0.198E+03 0.259E+02 0.388E+02 0.172E+02 0.909E+01 0.339E+03 0.258E+01 0.425E+01 0.496E+01 0.533E+02 -0.00036 -0.00523 0.00689 -0.00002 -0.00224 0.00320 -0.00252 -0.02547 0.03868 0.00245 0.02740 -0.04100 0.02513 0.57220 0.02154 0.00722 -0.22416 -0.52660 -0.02637 -0.28924 0.42173 -0.00025 -0.00064 0.00002 0.01676 0.07362 0.05104 0.03023 -0.09438 -0.06215 -0.12904 0.02459 0.00851 0.09257 0.03252 0.02797 0.17571 -0.18407 -0.10646 0.17940 -0.17779 -0.11702 -0.23134 -0.17912 -0.13572 -0.10455 -0.11830 -0.08736 0.00922 0.09809 -0.14429 -0.00153 -0.00662 0.00953 -0.00019 -0.00523 0.00809 -0.00201 -0.02736 0.03992 -0.29537 -0.03671 0.09122 0.27979 -0.08828 0.09331 -0.01011 -0.11195 0.16413 -0.03102 -0.33493 0.49400 -0.06545 0.00999 0.00319 -0.12629 -0.01401 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