8.0 Molcas service pack 1 Wed Jan 20 15:34:44 2016 SCF SCF 8 1 1 15.9994 &GATEWAY coord=h2o.xyz group=c1 basis=cc-pvtz Constraints beta = angle H2 O1 H3 Values beta = 90 degrees End of Constraints > DO WHILE &SEWARD &SCF &SLAPAF > END DO 8.000000 8.000000 s p d f 10 5 2 1 4 3 2 1 1.000000 1.000000 s p d 5 2 1 3 2 1 BETA ANGLE H2 O1 H3 BETA 90 DEGREES x, y, xy, Rz, z, xz, Ry, yz, Rx, I C1 E a 1 8 1 1 15.9994 Wed Jan 20 15:34:44 2016 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals Wed Jan 20 15:34:45 2016 8 1 1 15.9994 1 a 0 5 53 0 58 58 SCF -76.0406686386 -124.9035880155 38.6424394555 10.2204799215 76.4568794274 0.9945562676 0.0000000000 0.0000000000 0.0000000000 0.0000011917 Wed Jan 20 15:34:46 2016 10.000000 -0.000000 O1 H2 H3 1s 2s 2px 2pz 2py *s *px *pz *py *d2+ *d1+ *d0 *d1- *d2- *f3+ *f2+ *f1+ *f0 *f1- *f2- *f3- 8.4178 0.7911 0.7911 -0.4178 0.2089 0.2089 1.9988 1.2990 1.2990 1.7772 0.0000 0.0000 1.8282 0.0000 0.0000 1.4410 0.0000 0.0000 1.6513 0.0000 0.0000 -0.0487 -0.6101 -0.6101 0.0783 0.0419 0.0419 -0.2807 0.0161 0.0161 -0.0454 0.0352 0.0352 0.0039 0.0009 0.0009 -0.0000 0.0027 0.0027 0.0009 0.0020 0.0020 0.0101 0.0023 0.0023 0.0020 0.0012 0.0012 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 1.8741 0.0000 1.8741 0.0000 0.0000 0.0000 -7.0767 0.0000 -0.0000 -5.9428 -0.0000 -4.1988 0.0000 0.0560 0.0000 -2.0059 0.0000 -0.0000 -0.3050 -0.0000 2.3109 0.8821E-01 0.1200E-02 No 0.7071E-02 0.3000E-03 No 0.1208E+00 0.1800E-02 No 0.1759E+00 0.4500E-03 No Wed Jan 20 15:34:47 2016 BETA ANGLE H2 O1 H3 BETA 90 DEGREES 0.9398E-01 0.1200E-02 No 0.2701E-01 0.3000E-03 No 0.9539E-01 0.1800E-02 No 0.3820E-01 0.4500E-03 No Wed Jan 20 15:34:50 2016 BETA ANGLE H2 O1 H3 BETA 90 DEGREES 0.2365E-02 0.1200E-02 No 0.3475E-02 0.3000E-03 No 0.3043E-02 0.1800E-02 No 0.4915E-02 0.4500E-03 No Wed Jan 20 15:34:52 2016 BETA ANGLE H2 O1 H3 BETA 90 DEGREES 0.1041E-02 0.1200E-02 Yes 0.9505E-03 0.3000E-03 No 0.1164E-02 0.1800E-02 Yes 0.1344E-02 0.4500E-03 No Wed Jan 20 15:34:54 2016 BETA ANGLE H2 O1 H3 BETA 90 DEGREES 0.1320E-04 0.1200E-02 Yes 0.1190E-04 0.3000E-03 Yes 0.1476E-04 0.1800E-02 Yes 0.1682E-04 0.4500E-03 Yes Wed Jan 20 15:34:56 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 1 1 15.9994 1 a 0 5 53 0 58 58 SCF -76.0505684644 -123.2825117998 37.9176937554 9.3142495800 76.0621992680 0.9998470883 0.0000000000 0.0000000000 0.0000018783 0.0000012157 Wed Jan 20 15:34:58 2016 10.000000 -0.000000 O1 H2 H3 1s 2s 2px 2pz 2py *s *px *pz *py *d2+ *d1+ *d0 *d1- *d2- *f3+ *f2+ *f1+ *f0 *f1- *f2- *f3- 8.4517 0.7742 0.7742 -0.4517 0.2258 0.2258 1.9988 1.1830 1.1830 1.8232 0.0000 0.0000 1.8400 0.0000 0.0000 1.4042 0.0000 0.0000 1.5319 0.0000 0.0000 -0.0275 -0.5008 -0.5008 0.0776 0.0369 0.0369 -0.1511 0.0172 0.0172 -0.0686 0.0305 0.0305 0.0062 0.0010 0.0010 -0.0000 0.0018 0.0018 0.0000 0.0018 0.0018 0.0140 0.0015 0.0015 0.0023 0.0014 0.0014 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 2.2338 0.0000 2.2338 0.0000 0.0000 0.0000 -7.2650 0.0000 -0.0000 -5.3699 -0.0000 -4.8134 0.0000 -0.0390 0.0000 -2.1734 0.0000 -0.0000 0.6693 -0.0000 1.5041 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 8 1 1 15.9994