=============================================================================== Sources from http://www.lct.jussieu.fr page pagesperso/reinh/ortho.html Version 2014 execution host is : reinh-Latitude-E6320 =============================================================================== Started O R S; date: 12.07.14 time: 16:09:18 O R S - Version for molecules P.Reinhardt, Paris 3/2001 read STR6 =|CANONI| read STR6 =|ODA | read STR6 =|COREHA| read STR6 =|*END | CANONICAL SCF PROCEDURE Starting iterations with the core Hamiltonian WE CONVERGE ON ENERGY WE TRY AT MOST 50 ITERATIONS IN THE SCF LOOP The optimal damping algorithm of E.Cances SHIFT OF THE ATOMIC CO-ORDINATES (in a.u.) 0.00000000 0.00000000 0.00000000 SYSTEM: (and compiled maximum dimensions) NATOMS 14 ( 66 ) NBAS 108 ( 200 ) LMAX 1 ( 4 ) NUMBER OF SHELLS: 72 NUMBER OF PRIMITIVES: 142 NUMBER OF BASIS FUNCTIONS: 108 calculating nuclear repulsion nuclear repulsion: 200.280965715254 THE DIAGONAL ELEMENTS OF THE OVERLAP MATRIX 1 1.000 2 1.000 3 1.000 4 1.000 5 1.000 6 1.000 7 1.000 8 1.000 9 1.000 10 1.000 11 1.000 12 1.000 13 1.000 14 1.000 15 1.000 16 1.000 17 1.000 18 1.000 19 1.000 20 1.000 21 1.000 22 1.000 23 1.000 24 1.000 25 1.000 26 1.000 27 1.000 28 1.000 29 1.000 30 1.000 31 1.000 32 1.000 33 1.000 34 1.000 35 1.000 36 1.000 37 1.000 38 1.000 39 1.000 40 1.000 41 1.000 42 1.000 43 1.000 44 1.000 45 1.000 46 1.000 47 1.000 48 1.000 49 1.000 50 1.000 51 1.000 52 1.000 53 1.000 54 1.000 55 1.000 56 1.000 57 1.000 58 1.000 59 1.000 60 1.000 61 1.000 62 1.000 63 1.000 64 1.000 65 1.000 66 1.000 67 1.000 68 1.000 69 1.000 70 1.000 71 1.000 72 1.000 73 1.000 74 1.000 75 1.000 76 1.000 77 1.000 78 1.000 79 1.000 80 1.000 81 1.000 82 1.000 83 1.000 84 1.000 85 1.000 86 1.000 87 1.000 88 1.000 89 1.000 90 1.000 91 1.000 92 1.000 93 1.000 94 1.000 95 1.000 96 1.000 97 1.000 98 1.000 99 1.000 100 1.000 101 1.000 102 1.000 103 1.000 104 1.000 105 1.000 106 1.000 107 1.000 108 1.000 READ OVERLAP MATRIX INTEGRALS READ HAMILTON INTEGRALS READ KINETIC ENERGY INTEGRALS USING THE UNIT MATRIX AS START-UP VECTOR NOCC 22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT READ CPU 0.028 SHALF: SMALLEST EIGENVALUE 5.74080306941154926E-004 FOR THE FIRST ITERATION WE DIAGONALIZE THE CORE HAMILTONIAN ITER 0: E_TOT= 0.000000000000 EDIFF=0.00E+00 SFN=0.28E+00 sum of orbital energies : 673.80606119408139 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.17006E+02 2 -0.16774E+02 3 -0.16396E+02 4 -0.16358E+02 5 -0.15291E+02 6 -0.15291E+02 7 -0.93544E+01 8 -0.93201E+01 9 -0.90149E+01 10 -0.88759E+01 11 -0.88382E+01 12 -0.77521E+01 13 -0.77377E+01 14 -0.75583E+01 15 -0.69213E+01 16 -0.68205E+01 17 -0.65917E+01 18 -0.64136E+01 19 -0.63705E+01 20 -0.59880E+01 21 -0.59101E+01 22 -0.58541E+01 23 -0.36947E+01 24 -0.16774E+01 25 -0.33205E+00 26 0.34385E+00 27 0.69162E+00 28 0.16357E+01 29 0.23504E+01 30 0.25626E+01 31 0.31046E+01 32 0.34340E+01 33 0.35257E+01 34 0.37947E+01 35 0.47857E+01 36 0.48343E+01 37 0.52237E+01 38 0.53230E+01 39 0.64494E+01 40 0.65346E+01 41 0.68359E+01 42 0.72312E+01 43 0.90282E+01 44 0.96585E+01 45 0.99787E+01 46 0.11230E+02 47 0.11802E+02 48 0.12996E+02 49 0.13712E+02 50 0.17993E+02 51 0.18140E+02 52 0.22336E+02 53 0.27820E+02 54 0.29404E+02 55 0.32760E+02 56 0.38748E+02 57 0.40731E+02 58 0.41538E+02 59 0.43394E+02 60 0.46411E+02 61 0.59297E+02 62 0.61376E+02 63 0.65152E+02 64 0.65166E+02 65 0.68247E+02 66 0.81065E+02 67 0.86011E+02 68 0.87993E+02 69 0.93586E+02 70 0.99851E+02 71 0.10158E+03 72 0.10751E+03 73 0.11807E+03 74 0.11897E+03 75 0.12553E+03 76 0.12789E+03 77 0.13223E+03 78 0.17524E+03 79 0.17678E+03 80 0.19735E+03 81 0.21181E+03 82 0.21337E+03 83 0.22910E+03 84 0.23792E+03 85 0.30961E+03 86 0.32157E+03 87 0.34405E+03 88 0.44694E+03 89 0.48964E+03 90 0.54138E+03 91 0.67662E+03 92 0.72132E+03 93 0.73103E+03 94 0.80953E+03 95 0.99717E+03 96 0.10553E+04 97 0.11715E+04 98 0.11746E+04 99 0.17207E+04 100 0.17621E+04 101 0.22324E+04 102 0.44852E+04 103 0.54966E+04 104 0.68213E+04 105 0.11493E+05 106 0.16476E+05 107 0.18209E+05 108 0.19436E+05 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 44.000000000000021 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 first iteration, no new LAMBDA THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 165.724737077065 el-nucl -842.238502672152 (one-el -676.513765595088) el-el 254.989908089235 ===================================================== total -221.242891790599 (virial theorem: -1.33500222) ITER 1: E_TOT= -221.242891790599 EDIFF=-.22E+03 SFN=0.41E-02 sum of orbital energies : -166.53394941661759 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.12231E+02 2 -0.12231E+02 3 -0.12204E+02 4 -0.12204E+02 5 -0.12178E+02 6 -0.12175E+02 7 -0.14720E+01 8 -0.14190E+01 9 -0.13220E+01 10 -0.12038E+01 11 -0.10674E+01 12 -0.98450E+00 13 -0.95130E+00 14 -0.93156E+00 15 -0.90031E+00 16 -0.85975E+00 17 -0.80132E+00 18 -0.78708E+00 19 -0.76714E+00 20 -0.75940E+00 21 -0.71063E+00 22 -0.57697E+00 23 -0.25353E+00 24 -0.10896E+00 25 -0.29440E-01 26 0.66520E-01 27 0.81831E-01 28 0.89398E-01 29 0.10512E+00 30 0.12546E+00 31 0.12729E+00 32 0.16782E+00 33 0.16911E+00 34 0.17628E+00 35 0.19609E+00 36 0.20343E+00 37 0.21390E+00 38 0.21504E+00 39 0.23884E+00 40 0.25734E+00 41 0.26201E+00 42 0.26731E+00 43 0.27241E+00 44 0.29103E+00 45 0.30315E+00 46 0.31757E+00 47 0.34649E+00 48 0.35281E+00 49 0.35327E+00 50 0.36103E+00 51 0.36180E+00 52 0.38645E+00 53 0.46508E+00 54 0.46817E+00 55 0.48907E+00 56 0.49682E+00 57 0.49707E+00 58 0.53070E+00 59 0.54925E+00 60 0.58979E+00 61 0.60456E+00 62 0.62835E+00 63 0.65193E+00 64 0.67371E+00 65 0.70048E+00 66 0.71329E+00 67 0.73699E+00 68 0.77585E+00 69 0.82096E+00 70 0.87233E+00 71 0.98294E+00 72 0.10223E+01 73 0.10921E+01 74 0.11158E+01 75 0.11629E+01 76 0.11681E+01 77 0.11780E+01 78 0.12106E+01 79 0.12298E+01 80 0.12311E+01 81 0.12321E+01 82 0.12625E+01 83 0.13099E+01 84 0.15840E+01 85 0.16101E+01 86 0.16577E+01 87 0.16827E+01 88 0.17332E+01 89 0.24194E+01 90 0.24485E+01 91 0.24891E+01 92 0.25146E+01 93 0.25400E+01 94 0.25624E+01 95 0.25921E+01 96 0.25971E+01 97 0.31572E+01 98 0.31768E+01 99 0.32547E+01 100 0.32577E+01 101 0.33170E+01 102 0.33611E+01 103 0.23405E+02 104 0.23463E+02 105 0.23545E+02 106 0.23555E+02 107 0.23689E+02 108 0.23728E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 44.000000000000007 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -676.51376559508788 ODA: ONENEW = -716.30524988227933 ODA: PGOO = 254.98990808923512 ODA: PGON = 538.82824572799359 ODA: PGNN = 284.71502703963114 ODA: A= 0.87668940087262759 B= -10.943054737668065 best mixing parameter LAMBDA = 6.2411241237636217 setting LAMBDA = 1 old energy : total : -221.24289179059852 mono : -676.51376559508788 bi : 254.98990808923512 new energy : total : -231.30925712739395 mono : -716.30524988227933 bi : 284.71502703963114 best new energy : -231.30925712739395 THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 237.368968877108 el-nucl -953.674218759387 (one-el -716.305249882279) el-el 284.715027039631 ===================================================== total -231.309257127394 (virial theorem: -0.97447134) ITER 2: E_TOT= -231.309257127394 EDIFF=-.10E+02 SFN=0.39E-03 sum of orbital energies : -146.87519580301696 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.10880E+02 2 -0.10878E+02 3 -0.10876E+02 4 -0.10876E+02 5 -0.10858E+02 6 -0.10858E+02 7 -0.94879E+00 8 -0.89642E+00 9 -0.81629E+00 10 -0.71320E+00 11 -0.65989E+00 12 -0.63717E+00 13 -0.54564E+00 14 -0.52155E+00 15 -0.45580E+00 16 -0.44296E+00 17 -0.40928E+00 18 -0.39613E+00 19 -0.33514E+00 20 -0.32588E+00 21 -0.25900E+00 22 -0.12714E+00 23 0.17870E+00 24 0.17907E+00 25 0.18954E+00 26 0.19120E+00 27 0.22043E+00 28 0.22959E+00 29 0.23923E+00 30 0.24700E+00 31 0.25217E+00 32 0.25681E+00 33 0.28502E+00 34 0.28924E+00 35 0.32900E+00 36 0.33487E+00 37 0.36290E+00 38 0.36314E+00 39 0.36561E+00 40 0.38319E+00 41 0.39985E+00 42 0.43932E+00 43 0.44983E+00 44 0.46096E+00 45 0.50863E+00 46 0.53878E+00 47 0.56120E+00 48 0.56569E+00 49 0.58875E+00 50 0.60896E+00 51 0.60982E+00 52 0.61341E+00 53 0.65934E+00 54 0.66227E+00 55 0.71267E+00 56 0.72143E+00 57 0.76000E+00 58 0.76312E+00 59 0.84018E+00 60 0.84830E+00 61 0.87152E+00 62 0.91786E+00 63 0.92467E+00 64 0.93133E+00 65 0.95452E+00 66 0.96570E+00 67 0.98138E+00 68 0.10331E+01 69 0.11602E+01 70 0.11653E+01 71 0.16395E+01 72 0.16446E+01 73 0.16564E+01 74 0.16628E+01 75 0.16918E+01 76 0.17002E+01 77 0.17050E+01 78 0.17358E+01 79 0.17734E+01 80 0.17789E+01 81 0.17911E+01 82 0.18032E+01 83 0.19146E+01 84 0.20308E+01 85 0.20833E+01 86 0.21207E+01 87 0.21814E+01 88 0.22654E+01 89 0.26188E+01 90 0.26334E+01 91 0.26580E+01 92 0.26734E+01 93 0.26924E+01 94 0.26932E+01 95 0.27125E+01 96 0.27131E+01 97 0.37580E+01 98 0.37955E+01 99 0.38648E+01 100 0.38839E+01 101 0.39240E+01 102 0.39437E+01 103 0.24873E+02 104 0.24932E+02 105 0.24980E+02 106 0.25016E+02 107 0.25136E+02 108 0.25153E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 44.000000000000000 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -716.30524988227933 ODA: ONENEW = -703.70971314409564 ODA: PGOO = 284.71502703963114 ODA: PGON = 556.27317674520498 ODA: PGNN = 271.73731366805004 ODA: A= 0.17916396247621064 B= -0.56134059587365170 best mixing parameter LAMBDA = 1.5665555397285502 setting LAMBDA = 1 old energy : total : -231.30925712739395 mono : -716.30524988227933 bi : 284.71502703963114 new energy : total : -231.69143376079137 mono : -703.70971314409564 bi : 271.73731366805004 best new energy : -231.69143376079140 THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 229.824674524353 el-nucl -933.534387668449 (one-el -703.709713144096) el-el 271.737313668050 ===================================================== total -231.691433760791 (virial theorem: -1.00812254) ITER 3: E_TOT= -231.691433760791 EDIFF=-.38E+00 SFN=0.13E-03 sum of orbital energies : -160.23508580799560 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11403E+02 2 -0.11403E+02 3 -0.11388E+02 4 -0.11387E+02 5 -0.11350E+02 6 -0.11350E+02 7 -0.12358E+01 8 -0.11653E+01 9 -0.10589E+01 10 -0.93411E+00 11 -0.83653E+00 12 -0.81104E+00 13 -0.75656E+00 14 -0.70799E+00 15 -0.64567E+00 16 -0.63617E+00 17 -0.59513E+00 18 -0.57028E+00 19 -0.56709E+00 20 -0.56122E+00 21 -0.46440E+00 22 -0.32929E+00 23 0.11708E-01 24 0.13685E+00 25 0.13957E+00 26 0.14902E+00 27 0.16298E+00 28 0.16843E+00 29 0.19117E+00 30 0.19943E+00 31 0.22537E+00 32 0.24464E+00 33 0.25508E+00 34 0.25515E+00 35 0.27275E+00 36 0.27925E+00 37 0.29743E+00 38 0.29909E+00 39 0.32396E+00 40 0.33284E+00 41 0.35870E+00 42 0.36013E+00 43 0.39341E+00 44 0.40213E+00 45 0.40945E+00 46 0.41761E+00 47 0.42726E+00 48 0.45643E+00 49 0.50206E+00 50 0.50673E+00 51 0.51035E+00 52 0.52305E+00 53 0.55308E+00 54 0.55729E+00 55 0.61894E+00 56 0.62912E+00 57 0.63602E+00 58 0.66221E+00 59 0.66858E+00 60 0.73036E+00 61 0.74910E+00 62 0.78179E+00 63 0.78380E+00 64 0.80324E+00 65 0.80566E+00 66 0.87069E+00 67 0.87166E+00 68 0.90447E+00 69 0.96651E+00 70 0.99145E+00 71 0.13290E+01 72 0.13570E+01 73 0.13964E+01 74 0.14363E+01 75 0.14610E+01 76 0.14692E+01 77 0.14764E+01 78 0.14829E+01 79 0.15146E+01 80 0.15161E+01 81 0.15414E+01 82 0.15768E+01 83 0.16309E+01 84 0.18151E+01 85 0.18653E+01 86 0.19058E+01 87 0.19570E+01 88 0.20144E+01 89 0.25455E+01 90 0.25802E+01 91 0.26045E+01 92 0.26108E+01 93 0.26309E+01 94 0.26441E+01 95 0.26766E+01 96 0.26789E+01 97 0.35086E+01 98 0.35180E+01 99 0.35814E+01 100 0.36003E+01 101 0.36348E+01 102 0.36548E+01 103 0.24440E+02 104 0.24488E+02 105 0.24498E+02 106 0.24527E+02 107 0.24649E+02 108 0.24682E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 44.000000000000000 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -703.70971314409564 ODA: ONENEW = -708.91430095545445 ODA: PGOO = 271.73731366805004 ODA: PGON = 548.60009134879590 ODA: PGNN = 276.89268254563524 ODA: A= 2.99048648894002511E-002 B= -7.91237986629772516E-002 best mixing parameter LAMBDA = 1.3229251988866635 setting LAMBDA = 1 old energy : total : -231.69143376079137 mono : -703.70971314409564 bi : 271.73731366805004 new energy : total : -231.74065269456497 mono : -708.91430095545445 bi : 276.89268254563524 best new energy : -231.74065269456494 THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.932483511136 el-nucl -941.846784466591 (one-el -708.914300955454) el-el 276.892682545635 ===================================================== total -231.740652694565 (virial theorem: -0.99488336) ITER 4: E_TOT= -231.740652694565 EDIFF=-.49E-01 SFN=0.49E-04 sum of orbital energies : -155.12893586418397 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11210E+02 2 -0.11210E+02 3 -0.11171E+02 4 -0.11170E+02 5 -0.11166E+02 6 -0.11166E+02 7 -0.11091E+01 8 -0.10528E+01 9 -0.95934E+00 10 -0.84118E+00 11 -0.75559E+00 12 -0.74063E+00 13 -0.66385E+00 14 -0.62630E+00 15 -0.57927E+00 16 -0.55566E+00 17 -0.50898E+00 18 -0.50146E+00 19 -0.49221E+00 20 -0.46029E+00 21 -0.38131E+00 22 -0.24984E+00 23 0.89349E-01 24 0.16274E+00 25 0.17659E+00 26 0.17863E+00 27 0.19617E+00 28 0.19705E+00 29 0.20649E+00 30 0.21583E+00 31 0.23683E+00 32 0.25025E+00 33 0.27094E+00 34 0.28082E+00 35 0.29190E+00 36 0.31420E+00 37 0.32056E+00 38 0.32265E+00 39 0.34431E+00 40 0.35699E+00 41 0.37912E+00 42 0.39162E+00 43 0.42297E+00 44 0.43491E+00 45 0.45576E+00 46 0.46227E+00 47 0.49398E+00 48 0.52721E+00 49 0.53660E+00 50 0.54014E+00 51 0.56277E+00 52 0.56321E+00 53 0.59308E+00 54 0.59366E+00 55 0.66340E+00 56 0.67848E+00 57 0.68652E+00 58 0.71129E+00 59 0.72520E+00 60 0.78072E+00 61 0.82013E+00 62 0.82284E+00 63 0.83557E+00 64 0.86467E+00 65 0.87543E+00 66 0.90793E+00 67 0.91795E+00 68 0.95625E+00 69 0.10441E+01 70 0.10635E+01 71 0.14576E+01 72 0.14948E+01 73 0.15019E+01 74 0.15149E+01 75 0.15498E+01 76 0.15573E+01 77 0.15599E+01 78 0.15928E+01 79 0.16271E+01 80 0.16331E+01 81 0.16375E+01 82 0.16576E+01 83 0.17478E+01 84 0.19125E+01 85 0.19568E+01 86 0.19990E+01 87 0.20476E+01 88 0.21264E+01 89 0.25823E+01 90 0.26024E+01 91 0.26281E+01 92 0.26520E+01 93 0.26570E+01 94 0.26739E+01 95 0.26909E+01 96 0.26942E+01 97 0.35961E+01 98 0.36374E+01 99 0.36889E+01 100 0.37133E+01 101 0.37559E+01 102 0.37836E+01 103 0.24574E+02 104 0.24633E+02 105 0.24709E+02 106 0.24734E+02 107 0.24860E+02 108 0.24886E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999986 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -708.91430095545445 ODA: ONENEW = -706.90101945967047 ODA: PGOO = 276.89268254563524 ODA: PGON = 551.75895386244292 ODA: PGNN = 274.87223357286888 ODA: A= 5.96225606122319229E-003 B= -1.31297330436109250E-002 best mixing parameter LAMBDA = 1.1010708789415262 setting LAMBDA = 1 old energy : total : -231.74065269456497 mono : -708.91430095545445 bi : 276.89268254563524 new energy : total : -231.74782017154735 mono : -706.90101945967047 bi : 274.87223357286888 best new energy : -231.74782017154735 THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 231.882341290492 el-nucl -938.783360750162 (one-el -706.901019459670) el-el 274.872233572869 ===================================================== total -231.747820171547 (virial theorem: -0.99941987) ITER 5: E_TOT= -231.747820171547 EDIFF=-.72E-02 SFN=0.24E-04 sum of orbital energies : -157.15655231393271 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11275E+02 2 -0.11275E+02 3 -0.11270E+02 4 -0.11269E+02 5 -0.11232E+02 6 -0.11232E+02 7 -0.11658E+01 8 -0.10970E+01 9 -0.99557E+00 10 -0.87507E+00 11 -0.79218E+00 12 -0.76669E+00 13 -0.69950E+00 14 -0.65732E+00 15 -0.59884E+00 16 -0.58229E+00 17 -0.54195E+00 18 -0.53175E+00 19 -0.52536E+00 20 -0.50446E+00 21 -0.41217E+00 22 -0.28141E+00 23 0.61433E-01 24 0.15285E+00 25 0.17342E+00 26 0.17529E+00 27 0.17627E+00 28 0.17747E+00 29 0.20122E+00 30 0.21040E+00 31 0.23444E+00 32 0.25107E+00 33 0.26600E+00 34 0.27543E+00 35 0.28031E+00 36 0.30136E+00 37 0.31007E+00 38 0.31450E+00 39 0.33691E+00 40 0.34638E+00 41 0.37116E+00 42 0.38108E+00 43 0.40851E+00 44 0.42519E+00 45 0.43613E+00 46 0.44199E+00 47 0.46021E+00 48 0.49957E+00 49 0.52437E+00 50 0.52727E+00 51 0.54257E+00 52 0.54830E+00 53 0.57395E+00 54 0.58073E+00 55 0.65263E+00 56 0.65673E+00 57 0.67727E+00 58 0.68965E+00 59 0.69872E+00 60 0.76401E+00 61 0.78937E+00 62 0.80612E+00 63 0.81234E+00 64 0.83987E+00 65 0.84326E+00 66 0.89812E+00 67 0.90157E+00 68 0.93592E+00 69 0.10106E+01 70 0.10305E+01 71 0.14044E+01 72 0.14327E+01 73 0.14603E+01 74 0.14955E+01 75 0.15213E+01 76 0.15265E+01 77 0.15325E+01 78 0.15431E+01 79 0.15782E+01 80 0.15788E+01 81 0.16031E+01 82 0.16352E+01 83 0.16988E+01 84 0.18688E+01 85 0.19200E+01 86 0.19599E+01 87 0.20137E+01 88 0.20769E+01 89 0.25699E+01 90 0.25999E+01 91 0.26226E+01 92 0.26356E+01 93 0.26475E+01 94 0.26641E+01 95 0.26882E+01 96 0.26917E+01 97 0.35741E+01 98 0.35918E+01 99 0.36544E+01 100 0.36615E+01 101 0.37027E+01 102 0.37237E+01 103 0.24550E+02 104 0.24602E+02 105 0.24613E+02 106 0.24643E+02 107 0.24765E+02 108 0.24794E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999986 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -706.90101945967047 ODA: ONENEW = -707.76686741950346 ODA: PGOO = 274.87223357286888 ODA: PGON = 550.60709848737895 ODA: PGNN = 275.73670729059830 ODA: A= 1.84237608818724197E-003 B= -3.21661819174967611E-003 best mixing parameter LAMBDA = 0.87295373956860889 old energy : total : -231.74782017154735 mono : -706.90101945967047 bi : 274.87223357286888 new energy : total : -231.74919441365091 mono : -707.76686741950346 bi : 275.73670729059830 best new energy : -231.74922415098698 THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.249614437071 el-nucl -939.906479111175 (one-el -707.656864674105) el-el 275.626674807863 ===================================================== total -231.749224150987 (virial theorem: -0.99784546) ITER 6: E_TOT= -231.749224150987 EDIFF=-.14E-02 SFN=0.12E-04 sum of orbital energies : -156.40351505837788 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11241E+02 2 -0.11241E+02 3 -0.11227E+02 4 -0.11227E+02 5 -0.11225E+02 6 -0.11223E+02 7 -0.11408E+01 8 -0.10800E+01 9 -0.98289E+00 10 -0.86287E+00 11 -0.77543E+00 12 -0.75736E+00 13 -0.68431E+00 14 -0.64567E+00 15 -0.59424E+00 16 -0.57201E+00 17 -0.52523E+00 18 -0.52453E+00 19 -0.51426E+00 20 -0.48511E+00 21 -0.40142E+00 22 -0.27056E+00 23 0.72199E-01 24 0.15784E+00 25 0.17463E+00 26 0.17726E+00 27 0.18337E+00 28 0.18598E+00 29 0.20329E+00 30 0.21274E+00 31 0.23509E+00 32 0.25003E+00 33 0.26791E+00 34 0.28001E+00 35 0.28261E+00 36 0.31003E+00 37 0.31139E+00 38 0.31670E+00 39 0.34003E+00 40 0.35111E+00 41 0.37446E+00 42 0.38370E+00 43 0.41548E+00 44 0.42927E+00 45 0.44547E+00 46 0.45027E+00 47 0.47309E+00 48 0.51201E+00 49 0.52994E+00 50 0.53256E+00 51 0.55150E+00 52 0.55515E+00 53 0.58150E+00 54 0.58395E+00 55 0.65652E+00 56 0.66827E+00 57 0.67697E+00 58 0.70195E+00 59 0.70349E+00 60 0.76992E+00 61 0.80172E+00 62 0.81320E+00 63 0.82122E+00 64 0.85050E+00 65 0.85790E+00 66 0.90077E+00 67 0.90723E+00 68 0.94278E+00 69 0.10239E+01 70 0.10448E+01 71 0.14260E+01 72 0.14598E+01 73 0.14783E+01 74 0.14985E+01 75 0.15314E+01 76 0.15365E+01 77 0.15375E+01 78 0.15643E+01 79 0.15986E+01 80 0.16029E+01 81 0.16136E+01 82 0.16392E+01 83 0.17183E+01 84 0.18883E+01 85 0.19343E+01 86 0.19761E+01 87 0.20255E+01 88 0.20985E+01 89 0.25757E+01 90 0.25996E+01 91 0.26233E+01 92 0.26449E+01 93 0.26505E+01 94 0.26702E+01 95 0.26870E+01 96 0.26913E+01 97 0.35777E+01 98 0.36116E+01 99 0.36646E+01 100 0.36797E+01 101 0.37246E+01 102 0.37512E+01 103 0.24544E+02 104 0.24603E+02 105 0.24656E+02 106 0.24679E+02 107 0.24806E+02 108 0.24836E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999972 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.65686467410455 ODA: ONENEW = -707.40839606789712 ODA: PGOO = 275.62667480786331 ODA: PGON = 551.00398744819267 ODA: PGNN = 275.37766702980520 ODA: A= 3.54389475869215653E-004 B= -8.93561326555158963E-004 best mixing parameter LAMBDA = 1.2607052232060638 setting LAMBDA = 1 old energy : total : -231.74922415098700 mono : -707.65686467410455 bi : 275.62667480786331 new energy : total : -231.74976332283768 mono : -707.40839606789712 bi : 275.37766702980520 best new energy : -231.74976332283768 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.163615983945 el-nucl -939.572012051842 (one-el -707.408396067897) el-el 275.377667029805 ===================================================== total -231.749763322838 (virial theorem: -0.99821741) ITER 7: E_TOT= -231.749763322838 EDIFF=-.54E-03 SFN=0.64E-05 sum of orbital energies : -156.65306200828675 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11247E+02 2 -0.11247E+02 3 -0.11245E+02 4 -0.11243E+02 5 -0.11228E+02 6 -0.11228E+02 7 -0.11513E+01 8 -0.10856E+01 9 -0.98646E+00 10 -0.86649E+00 11 -0.78272E+00 12 -0.76010E+00 13 -0.68963E+00 14 -0.64929E+00 15 -0.59377E+00 16 -0.57472E+00 17 -0.53188E+00 18 -0.52654E+00 19 -0.51844E+00 20 -0.49310E+00 21 -0.40447E+00 22 -0.27435E+00 23 0.68918E-01 24 0.15562E+00 25 0.17460E+00 26 0.17795E+00 27 0.18082E+00 28 0.18166E+00 29 0.20262E+00 30 0.21198E+00 31 0.23523E+00 32 0.25105E+00 33 0.26740E+00 34 0.27949E+00 35 0.28053E+00 36 0.30623E+00 37 0.31124E+00 38 0.31642E+00 39 0.33888E+00 40 0.34911E+00 41 0.37320E+00 42 0.38338E+00 43 0.41213E+00 44 0.42776E+00 45 0.44159E+00 46 0.44694E+00 47 0.46784E+00 48 0.50721E+00 49 0.52754E+00 50 0.53068E+00 51 0.54809E+00 52 0.55262E+00 53 0.57843E+00 54 0.58376E+00 55 0.65577E+00 56 0.66398E+00 57 0.67837E+00 58 0.69827E+00 59 0.70161E+00 60 0.76861E+00 61 0.79687E+00 62 0.81059E+00 63 0.81772E+00 64 0.84622E+00 65 0.85152E+00 66 0.90091E+00 67 0.90571E+00 68 0.94060E+00 69 0.10188E+01 70 0.10387E+01 71 0.14179E+01 72 0.14484E+01 73 0.14721E+01 74 0.15009E+01 75 0.15318E+01 76 0.15324E+01 77 0.15372E+01 78 0.15554E+01 79 0.15898E+01 80 0.15925E+01 81 0.16112E+01 82 0.16407E+01 83 0.17110E+01 84 0.18801E+01 85 0.19291E+01 86 0.19700E+01 87 0.20219E+01 88 0.20893E+01 89 0.25739E+01 90 0.26012E+01 91 0.26238E+01 92 0.26408E+01 93 0.26497E+01 94 0.26681E+01 95 0.26881E+01 96 0.26922E+01 97 0.35801E+01 98 0.36052E+01 99 0.36663E+01 100 0.36691E+01 101 0.37155E+01 102 0.37389E+01 103 0.24555E+02 104 0.24611E+02 105 0.24638E+02 106 0.24664E+02 107 0.24789E+02 108 0.24817E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999979 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.40839606789712 ODA: ONENEW = -707.54576625165964 ODA: PGOO = 275.37766702980520 ODA: PGON = 550.89245673619371 ODA: PGNN = 275.51495953262190 ODA: A= 1.69826233358816303E-004 B= -2.47507179190198379E-004 best mixing parameter LAMBDA = 0.72870714463546504 old energy : total : -231.74976332283768 mono : -707.40839606789712 bi : 275.37766702980520 new energy : total : -231.74984100378350 mono : -707.54576625165964 bi : 275.51495953262190 best new energy : -231.74985350296259 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.193746177692 el-nucl -939.702244879957 (one-el -707.508498702265) el-el 275.477679484048 ===================================================== total -231.749853502963 (virial theorem: -0.99808827) ITER 8: E_TOT= -231.749853502963 EDIFF=-.90E-04 SFN=0.32E-05 sum of orbital energies : -156.55313973416889 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11238E+02 2 -0.11238E+02 3 -0.11236E+02 4 -0.11235E+02 5 -0.11235E+02 6 -0.11234E+02 7 -0.11465E+01 8 -0.10833E+01 9 -0.98518E+00 10 -0.86514E+00 11 -0.77933E+00 12 -0.75906E+00 13 -0.68725E+00 14 -0.64782E+00 15 -0.59436E+00 16 -0.57364E+00 17 -0.52895E+00 18 -0.52593E+00 19 -0.51687E+00 20 -0.48945E+00 21 -0.40339E+00 22 -0.27304E+00 23 0.70286E-01 24 0.15668E+00 25 0.17460E+00 26 0.17757E+00 27 0.18183E+00 28 0.18365E+00 29 0.20289E+00 30 0.21233E+00 31 0.23513E+00 32 0.25053E+00 33 0.26760E+00 34 0.28024E+00 35 0.28088E+00 36 0.30797E+00 37 0.31125E+00 38 0.31638E+00 39 0.33938E+00 40 0.35001E+00 41 0.37374E+00 42 0.38330E+00 43 0.41369E+00 44 0.42841E+00 45 0.44342E+00 46 0.44837E+00 47 0.47003E+00 48 0.50938E+00 49 0.52862E+00 50 0.53149E+00 51 0.54960E+00 52 0.55379E+00 53 0.57976E+00 54 0.58366E+00 55 0.65604E+00 56 0.66599E+00 57 0.67743E+00 58 0.70050E+00 59 0.70150E+00 60 0.76903E+00 61 0.79898E+00 62 0.81178E+00 63 0.81918E+00 64 0.84809E+00 65 0.85445E+00 66 0.90067E+00 67 0.90624E+00 68 0.94136E+00 69 0.10210E+01 70 0.10414E+01 71 0.14215E+01 72 0.14535E+01 73 0.14750E+01 74 0.14993E+01 75 0.15314E+01 76 0.15343E+01 77 0.15361E+01 78 0.15594E+01 79 0.15937E+01 80 0.15972E+01 81 0.16118E+01 82 0.16394E+01 83 0.17141E+01 84 0.18839E+01 85 0.19313E+01 86 0.19727E+01 87 0.20232E+01 88 0.20935E+01 89 0.25748E+01 90 0.26004E+01 91 0.26233E+01 92 0.26428E+01 93 0.26500E+01 94 0.26692E+01 95 0.26874E+01 96 0.26916E+01 97 0.35784E+01 98 0.36081E+01 99 0.36646E+01 100 0.36738E+01 101 0.37195E+01 102 0.37446E+01 103 0.24549E+02 104 0.24606E+02 105 0.24646E+02 106 0.24670E+02 107 0.24797E+02 108 0.24826E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999964 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.50849870226477 ODA: ONENEW = -707.48407848360944 ODA: PGOO = 275.47767948404794 ODA: PGON = 550.93087546841787 ODA: PGNN = 275.45320532637294 ODA: A= 9.34200297983411865E-006 B= -6.32810226521840491E-005 best mixing parameter LAMBDA = 3.3869087169413268 setting LAMBDA = 1 old energy : total : -231.74985350296259 mono : -707.50849870226477 bi : 275.47767948404794 new energy : total : -231.74990744198226 mono : -707.48407848360944 bi : 275.45320532637294 best new energy : -231.74990744198226 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.190478544800 el-nucl -939.674557028409 (one-el -707.484078483609) el-el 275.453205326373 ===================================================== total -231.749907441982 (virial theorem: -0.99810254) ITER 9: E_TOT= -231.749907441982 EDIFF=-.54E-04 SFN=0.11E-05 sum of orbital energies : -156.57766783086350 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11241E+02 2 -0.11241E+02 3 -0.11238E+02 4 -0.11237E+02 5 -0.11233E+02 6 -0.11233E+02 7 -0.11479E+01 8 -0.10839E+01 9 -0.98543E+00 10 -0.86543E+00 11 -0.78037E+00 12 -0.75928E+00 13 -0.68787E+00 14 -0.64815E+00 15 -0.59399E+00 16 -0.57384E+00 17 -0.52980E+00 18 -0.52602E+00 19 -0.51729E+00 20 -0.49052E+00 21 -0.40359E+00 22 -0.27344E+00 23 0.69989E-01 24 0.15635E+00 25 0.17464E+00 26 0.17773E+00 27 0.18160E+00 28 0.18303E+00 29 0.20282E+00 30 0.21224E+00 31 0.23519E+00 32 0.25074E+00 33 0.26756E+00 34 0.28036E+00 35 0.28044E+00 36 0.30742E+00 37 0.31128E+00 38 0.31643E+00 39 0.33924E+00 40 0.34974E+00 41 0.37359E+00 42 0.38337E+00 43 0.41318E+00 44 0.42823E+00 45 0.44286E+00 46 0.44795E+00 47 0.46939E+00 48 0.50877E+00 49 0.52829E+00 50 0.53127E+00 51 0.54917E+00 52 0.55346E+00 53 0.57938E+00 54 0.58379E+00 55 0.65603E+00 56 0.66543E+00 57 0.67781E+00 58 0.69989E+00 59 0.70161E+00 60 0.76900E+00 61 0.79838E+00 62 0.81145E+00 63 0.81876E+00 64 0.84755E+00 65 0.85355E+00 66 0.90084E+00 67 0.90615E+00 68 0.94119E+00 69 0.10204E+01 70 0.10406E+01 71 0.14205E+01 72 0.14520E+01 73 0.14742E+01 74 0.15000E+01 75 0.15319E+01 76 0.15336E+01 77 0.15366E+01 78 0.15582E+01 79 0.15925E+01 80 0.15958E+01 81 0.16118E+01 82 0.16400E+01 83 0.17133E+01 84 0.18827E+01 85 0.19307E+01 86 0.19719E+01 87 0.20229E+01 88 0.20923E+01 89 0.25746E+01 90 0.26007E+01 91 0.26235E+01 92 0.26422E+01 93 0.26500E+01 94 0.26689E+01 95 0.26877E+01 96 0.26919E+01 97 0.35792E+01 98 0.36074E+01 99 0.36653E+01 100 0.36724E+01 101 0.37183E+01 102 0.37428E+01 103 0.24551E+02 104 0.24608E+02 105 0.24643E+02 106 0.24668E+02 107 0.24795E+02 108 0.24823E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999972 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.48407848360944 ODA: ONENEW = -707.50071167534429 ODA: PGOO = 275.45320532637294 ODA: PGON = 550.92303696097554 ODA: PGNN = 275.46983628370549 ODA: A= 4.64910288419662088E-006 B= -6.88350520788860720E-006 best mixing parameter LAMBDA = 0.74030467590717752 old energy : total : -231.74990744198226 mono : -707.48407848360944 bi : 275.45320532637294 new energy : total : -231.74990967638456 mono : -707.50071167534429 bi : 275.46983628370549 best new energy : -231.74990998992780 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192676020719 el-nucl -939.689068133945 (one-el -707.496392113226) el-el 275.465516408044 ===================================================== total -231.749909989928 (virial theorem: -0.99809311) ITER 10: E_TOT= -231.749909989928 EDIFF=-.25E-05 SFN=0.53E-06 sum of orbital energies : -156.56535929713800 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11235E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11472E+01 8 -0.10836E+01 9 -0.98531E+00 10 -0.86528E+00 11 -0.77985E+00 12 -0.75917E+00 13 -0.68755E+00 14 -0.64798E+00 15 -0.59417E+00 16 -0.57373E+00 17 -0.52937E+00 18 -0.52597E+00 19 -0.51708E+00 20 -0.48998E+00 21 -0.40349E+00 22 -0.27330E+00 23 0.70157E-01 24 0.15651E+00 25 0.17463E+00 26 0.17765E+00 27 0.18172E+00 28 0.18333E+00 29 0.20285E+00 30 0.21229E+00 31 0.23516E+00 32 0.25065E+00 33 0.26758E+00 34 0.28031E+00 35 0.28064E+00 36 0.30769E+00 37 0.31127E+00 38 0.31639E+00 39 0.33931E+00 40 0.34987E+00 41 0.37367E+00 42 0.38332E+00 43 0.41342E+00 44 0.42832E+00 45 0.44314E+00 46 0.44816E+00 47 0.46970E+00 48 0.50908E+00 49 0.52845E+00 50 0.53138E+00 51 0.54938E+00 52 0.55363E+00 53 0.57957E+00 54 0.58373E+00 55 0.65604E+00 56 0.66571E+00 57 0.67762E+00 58 0.70020E+00 59 0.70156E+00 60 0.76902E+00 61 0.79868E+00 62 0.81161E+00 63 0.81897E+00 64 0.84781E+00 65 0.85400E+00 66 0.90076E+00 67 0.90619E+00 68 0.94127E+00 69 0.10207E+01 70 0.10410E+01 71 0.14210E+01 72 0.14528E+01 73 0.14746E+01 74 0.14996E+01 75 0.15317E+01 76 0.15340E+01 77 0.15363E+01 78 0.15588E+01 79 0.15931E+01 80 0.15965E+01 81 0.16118E+01 82 0.16397E+01 83 0.17137E+01 84 0.18833E+01 85 0.19310E+01 86 0.19723E+01 87 0.20230E+01 88 0.20929E+01 89 0.25747E+01 90 0.26006E+01 91 0.26234E+01 92 0.26425E+01 93 0.26500E+01 94 0.26691E+01 95 0.26875E+01 96 0.26918E+01 97 0.35789E+01 98 0.36077E+01 99 0.36650E+01 100 0.36731E+01 101 0.37189E+01 102 0.37438E+01 103 0.24550E+02 104 0.24607E+02 105 0.24645E+02 106 0.24669E+02 107 0.24796E+02 108 0.24825E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999979 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49639211322597 ODA: ONENEW = -707.49179223038414 ODA: PGOO = 275.46551640804398 ODA: PGON = 550.92643110312440 ODA: PGNN = 275.46091498223137 ODA: A= 2.87150962563487155E-007 B= -1.83012173643470888E-006 best mixing parameter LAMBDA = 3.1866891897151159 setting LAMBDA = 1 old energy : total : -231.74990998992774 mono : -707.49639211322597 bi : 275.46551640804398 new energy : total : -231.74991153289852 mono : -707.49179223038414 bi : 275.46091498223137 best new energy : -231.74991153289852 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192025738720 el-nucl -939.683817969104 (one-el -707.491792230384) el-el 275.460914982231 ===================================================== total -231.749911532899 (virial theorem: -0.99809591) ITER 11: E_TOT= -231.749911532899 EDIFF=-.15E-05 SFN=0.20E-06 sum of orbital energies : -156.56996226592133 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11236E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11475E+01 8 -0.10837E+01 9 -0.98535E+00 10 -0.86534E+00 11 -0.78005E+00 12 -0.75921E+00 13 -0.68767E+00 14 -0.64804E+00 15 -0.59410E+00 16 -0.57377E+00 17 -0.52953E+00 18 -0.52599E+00 19 -0.51716E+00 20 -0.49018E+00 21 -0.40353E+00 22 -0.27338E+00 23 0.70101E-01 24 0.15645E+00 25 0.17463E+00 26 0.17769E+00 27 0.18168E+00 28 0.18322E+00 29 0.20284E+00 30 0.21227E+00 31 0.23518E+00 32 0.25069E+00 33 0.26758E+00 34 0.28033E+00 35 0.28056E+00 36 0.30758E+00 37 0.31128E+00 38 0.31640E+00 39 0.33928E+00 40 0.34982E+00 41 0.37364E+00 42 0.38333E+00 43 0.41332E+00 44 0.42829E+00 45 0.44304E+00 46 0.44808E+00 47 0.46959E+00 48 0.50896E+00 49 0.52838E+00 50 0.53134E+00 51 0.54930E+00 52 0.55357E+00 53 0.57950E+00 54 0.58375E+00 55 0.65604E+00 56 0.66560E+00 57 0.67769E+00 58 0.70009E+00 59 0.70158E+00 60 0.76901E+00 61 0.79857E+00 62 0.81155E+00 63 0.81889E+00 64 0.84771E+00 65 0.85383E+00 66 0.90079E+00 67 0.90618E+00 68 0.94124E+00 69 0.10206E+01 70 0.10408E+01 71 0.14208E+01 72 0.14525E+01 73 0.14745E+01 74 0.14998E+01 75 0.15318E+01 76 0.15339E+01 77 0.15364E+01 78 0.15586E+01 79 0.15929E+01 80 0.15963E+01 81 0.16118E+01 82 0.16398E+01 83 0.17135E+01 84 0.18831E+01 85 0.19309E+01 86 0.19721E+01 87 0.20230E+01 88 0.20927E+01 89 0.25746E+01 90 0.26006E+01 91 0.26235E+01 92 0.26424E+01 93 0.26500E+01 94 0.26690E+01 95 0.26876E+01 96 0.26918E+01 97 0.35790E+01 98 0.36076E+01 99 0.36651E+01 100 0.36729E+01 101 0.37187E+01 102 0.37434E+01 103 0.24550E+02 104 0.24607E+02 105 0.24644E+02 106 0.24669E+02 107 0.24795E+02 108 0.24824E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999979 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49179223038414 ODA: ONENEW = -707.49477650916185 ODA: PGOO = 275.46091498223137 ODA: PGON = 550.92481400801194 ODA: PGNN = 275.46389917301451 ODA: A= 1.47233957331627252E-007 B= -2.35228535483411605E-007 best mixing parameter LAMBDA = 0.79882569125540404 old energy : total : -231.74991153289852 mono : -707.49179223038414 bi : 275.46091498223137 new energy : total : -231.74991162089310 mono : -707.49477650916185 bi : 275.46389917301451 best new energy : -231.74991162685183 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192466017605 el-nucl -939.686642166546 (one-el -707.494176148942) el-el 275.463298806836 ===================================================== total -231.749911626852 (virial theorem: -0.99809402) ITER 12: E_TOT= -231.749911626852 EDIFF=-.94E-07 SFN=0.10E-06 sum of orbital energies : -156.56757853527048 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11236E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11473E+01 8 -0.10837E+01 9 -0.98533E+00 10 -0.86531E+00 11 -0.77995E+00 12 -0.75919E+00 13 -0.68760E+00 14 -0.64801E+00 15 -0.59413E+00 16 -0.57374E+00 17 -0.52944E+00 18 -0.52598E+00 19 -0.51712E+00 20 -0.49007E+00 21 -0.40351E+00 22 -0.27336E+00 23 0.70134E-01 24 0.15648E+00 25 0.17463E+00 26 0.17767E+00 27 0.18170E+00 28 0.18328E+00 29 0.20285E+00 30 0.21228E+00 31 0.23517E+00 32 0.25067E+00 33 0.26758E+00 34 0.28032E+00 35 0.28059E+00 36 0.30763E+00 37 0.31128E+00 38 0.31639E+00 39 0.33929E+00 40 0.34984E+00 41 0.37365E+00 42 0.38332E+00 43 0.41337E+00 44 0.42830E+00 45 0.44309E+00 46 0.44812E+00 47 0.46965E+00 48 0.50902E+00 49 0.52841E+00 50 0.53136E+00 51 0.54934E+00 52 0.55360E+00 53 0.57954E+00 54 0.58374E+00 55 0.65604E+00 56 0.66566E+00 57 0.67765E+00 58 0.70015E+00 59 0.70157E+00 60 0.76901E+00 61 0.79863E+00 62 0.81158E+00 63 0.81893E+00 64 0.84776E+00 65 0.85391E+00 66 0.90077E+00 67 0.90618E+00 68 0.94125E+00 69 0.10206E+01 70 0.10409E+01 71 0.14209E+01 72 0.14526E+01 73 0.14745E+01 74 0.14997E+01 75 0.15317E+01 76 0.15339E+01 77 0.15363E+01 78 0.15587E+01 79 0.15930E+01 80 0.15964E+01 81 0.16118E+01 82 0.16397E+01 83 0.17136E+01 84 0.18832E+01 85 0.19309E+01 86 0.19722E+01 87 0.20230E+01 88 0.20928E+01 89 0.25746E+01 90 0.26006E+01 91 0.26235E+01 92 0.26424E+01 93 0.26500E+01 94 0.26690E+01 95 0.26876E+01 96 0.26918E+01 97 0.35789E+01 98 0.36076E+01 99 0.36650E+01 100 0.36730E+01 101 0.37188E+01 102 0.37436E+01 103 0.24550E+02 104 0.24607E+02 105 0.24645E+02 106 0.24669E+02 107 0.24796E+02 108 0.24824E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999979 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49417614894162 ODA: ONENEW = -707.49300704978225 ODA: PGOO = 275.46329880683561 ODA: PGON = 550.92542844303762 ODA: PGNN = 275.46212965325503 ODA: A= 1.70529951548648029E-008 B= -7.14742006691082565E-008 best mixing parameter LAMBDA = 2.0956494744771685 setting LAMBDA = 1 old energy : total : -231.74991162685177 mono : -707.49417614894162 bi : 275.46329880683561 new energy : total : -231.74991168127298 mono : -707.49300704978225 bi : 275.46212965325503 best new energy : -231.74991168127298 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192295971633 el-nucl -939.685303021415 (one-el -707.493007049782) el-el 275.462129653255 ===================================================== total -231.749911681273 (virial theorem: -0.99809475) ITER 13: E_TOT= -231.749911681273 EDIFF=-.54E-07 SFN=0.53E-07 sum of orbital energies : -156.56874774327213 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11236E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11474E+01 8 -0.10837E+01 9 -0.98534E+00 10 -0.86532E+00 11 -0.78000E+00 12 -0.75920E+00 13 -0.68763E+00 14 -0.64803E+00 15 -0.59412E+00 16 -0.57375E+00 17 -0.52948E+00 18 -0.52599E+00 19 -0.51714E+00 20 -0.49012E+00 21 -0.40352E+00 22 -0.27338E+00 23 0.70120E-01 24 0.15646E+00 25 0.17463E+00 26 0.17768E+00 27 0.18169E+00 28 0.18325E+00 29 0.20284E+00 30 0.21228E+00 31 0.23517E+00 32 0.25068E+00 33 0.26758E+00 34 0.28032E+00 35 0.28057E+00 36 0.30761E+00 37 0.31128E+00 38 0.31639E+00 39 0.33929E+00 40 0.34983E+00 41 0.37364E+00 42 0.38333E+00 43 0.41335E+00 44 0.42829E+00 45 0.44306E+00 46 0.44810E+00 47 0.46962E+00 48 0.50899E+00 49 0.52839E+00 50 0.53135E+00 51 0.54932E+00 52 0.55358E+00 53 0.57952E+00 54 0.58375E+00 55 0.65604E+00 56 0.66563E+00 57 0.67767E+00 58 0.70012E+00 59 0.70157E+00 60 0.76901E+00 61 0.79860E+00 62 0.81156E+00 63 0.81891E+00 64 0.84773E+00 65 0.85387E+00 66 0.90078E+00 67 0.90618E+00 68 0.94125E+00 69 0.10206E+01 70 0.10409E+01 71 0.14209E+01 72 0.14526E+01 73 0.14745E+01 74 0.14997E+01 75 0.15317E+01 76 0.15339E+01 77 0.15364E+01 78 0.15587E+01 79 0.15929E+01 80 0.15963E+01 81 0.16118E+01 82 0.16398E+01 83 0.17136E+01 84 0.18832E+01 85 0.19309E+01 86 0.19722E+01 87 0.20230E+01 88 0.20927E+01 89 0.25746E+01 90 0.26006E+01 91 0.26235E+01 92 0.26424E+01 93 0.26500E+01 94 0.26690E+01 95 0.26876E+01 96 0.26918E+01 97 0.35790E+01 98 0.36076E+01 99 0.36651E+01 100 0.36729E+01 101 0.37187E+01 102 0.37435E+01 103 0.24550E+02 104 0.24607E+02 105 0.24644E+02 106 0.24669E+02 107 0.24795E+02 108 0.24824E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999964 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49300704978225 ODA: ONENEW = -707.49374538320217 ODA: PGOO = 275.46212965325503 ODA: PGON = 550.92499762462842 ODA: PGNN = 275.46286798034185 ODA: A= 8.96853641352279851E-009 B= -1.53016566639685436E-008 best mixing parameter LAMBDA = 0.85307434560318218 old energy : total : -231.74991168127298 mono : -707.49300704978225 bi : 275.46212965325503 new energy : total : -231.74991168760607 mono : -707.49374538320217 bi : 275.46286798034185 best new energy : -231.74991168779971 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192411770162 el-nucl -939.686048673243 (one-el -707.493636903081) el-el 275.462759500027 ===================================================== total -231.749911687800 (virial theorem: -0.99809425) ITER 14: E_TOT= -231.749911687800 EDIFF=-.65E-08 SFN=0.27E-07 sum of orbital energies : -156.56811790302655 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11236E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11474E+01 8 -0.10837E+01 9 -0.98533E+00 10 -0.86532E+00 11 -0.77997E+00 12 -0.75919E+00 13 -0.68762E+00 14 -0.64802E+00 15 -0.59413E+00 16 -0.57375E+00 17 -0.52946E+00 18 -0.52598E+00 19 -0.51713E+00 20 -0.49009E+00 21 -0.40352E+00 22 -0.27338E+00 23 0.70129E-01 24 0.15647E+00 25 0.17463E+00 26 0.17767E+00 27 0.18170E+00 28 0.18326E+00 29 0.20285E+00 30 0.21228E+00 31 0.23517E+00 32 0.25068E+00 33 0.26758E+00 34 0.28032E+00 35 0.28058E+00 36 0.30762E+00 37 0.31128E+00 38 0.31639E+00 39 0.33929E+00 40 0.34983E+00 41 0.37365E+00 42 0.38332E+00 43 0.41336E+00 44 0.42830E+00 45 0.44308E+00 46 0.44811E+00 47 0.46963E+00 48 0.50901E+00 49 0.52840E+00 50 0.53135E+00 51 0.54933E+00 52 0.55359E+00 53 0.57953E+00 54 0.58375E+00 55 0.65604E+00 56 0.66565E+00 57 0.67766E+00 58 0.70013E+00 59 0.70157E+00 60 0.76901E+00 61 0.79862E+00 62 0.81157E+00 63 0.81892E+00 64 0.84775E+00 65 0.85389E+00 66 0.90077E+00 67 0.90618E+00 68 0.94125E+00 69 0.10206E+01 70 0.10409E+01 71 0.14209E+01 72 0.14526E+01 73 0.14745E+01 74 0.14997E+01 75 0.15317E+01 76 0.15339E+01 77 0.15363E+01 78 0.15587E+01 79 0.15930E+01 80 0.15964E+01 81 0.16118E+01 82 0.16398E+01 83 0.17136E+01 84 0.18832E+01 85 0.19309E+01 86 0.19722E+01 87 0.20230E+01 88 0.20927E+01 89 0.25746E+01 90 0.26006E+01 91 0.26235E+01 92 0.26424E+01 93 0.26500E+01 94 0.26690E+01 95 0.26876E+01 96 0.26918E+01 97 0.35789E+01 98 0.36076E+01 99 0.36650E+01 100 0.36730E+01 101 0.37188E+01 102 0.37436E+01 103 0.24550E+02 104 0.24607E+02 105 0.24645E+02 106 0.24669E+02 107 0.24795E+02 108 0.24824E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999972 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49363690308132 ODA: ONENEW = -707.49326779984858 ODA: PGOO = 275.46275950002735 ODA: PGON = 550.92514989159361 ODA: PGNN = 275.46239039327497 ODA: A= 1.70872846427805314E-009 B= -5.22838339289677378E-009 best mixing parameter LAMBDA = 1.5299046929336995 setting LAMBDA = 1 old energy : total : -231.74991168779974 mono : -707.49363690308132 bi : 275.46275950002735 new energy : total : -231.74991169131937 mono : -707.49326779984858 bi : 275.46239039327497 best new energy : -231.74991169131940 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192356185013 el-nucl -939.685623984862 (one-el -707.493267799849) el-el 275.462390393275 ===================================================== total -231.749911691319 (virial theorem: -0.99809449) ITER 15: E_TOT= -231.749911691319 EDIFF=-.35E-08 SFN=0.17E-07 sum of orbital energies : -156.56848701329866 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11236E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11474E+01 8 -0.10837E+01 9 -0.98534E+00 10 -0.86532E+00 11 -0.77999E+00 12 -0.75920E+00 13 -0.68763E+00 14 -0.64802E+00 15 -0.59412E+00 16 -0.57375E+00 17 -0.52948E+00 18 -0.52598E+00 19 -0.51713E+00 20 -0.49011E+00 21 -0.40352E+00 22 -0.27338E+00 23 0.70124E-01 24 0.15647E+00 25 0.17463E+00 26 0.17768E+00 27 0.18169E+00 28 0.18325E+00 29 0.20284E+00 30 0.21228E+00 31 0.23517E+00 32 0.25068E+00 33 0.26758E+00 34 0.28032E+00 35 0.28058E+00 36 0.30761E+00 37 0.31128E+00 38 0.31639E+00 39 0.33929E+00 40 0.34983E+00 41 0.37365E+00 42 0.38333E+00 43 0.41335E+00 44 0.42830E+00 45 0.44307E+00 46 0.44810E+00 47 0.46962E+00 48 0.50900E+00 49 0.52840E+00 50 0.53135E+00 51 0.54933E+00 52 0.55359E+00 53 0.57952E+00 54 0.58375E+00 55 0.65604E+00 56 0.66564E+00 57 0.67767E+00 58 0.70013E+00 59 0.70157E+00 60 0.76901E+00 61 0.79861E+00 62 0.81157E+00 63 0.81892E+00 64 0.84774E+00 65 0.85388E+00 66 0.90078E+00 67 0.90618E+00 68 0.94125E+00 69 0.10206E+01 70 0.10409E+01 71 0.14209E+01 72 0.14526E+01 73 0.14745E+01 74 0.14997E+01 75 0.15317E+01 76 0.15339E+01 77 0.15364E+01 78 0.15587E+01 79 0.15929E+01 80 0.15963E+01 81 0.16118E+01 82 0.16398E+01 83 0.17136E+01 84 0.18832E+01 85 0.19309E+01 86 0.19722E+01 87 0.20230E+01 88 0.20927E+01 89 0.25746E+01 90 0.26006E+01 91 0.26235E+01 92 0.26424E+01 93 0.26500E+01 94 0.26690E+01 95 0.26876E+01 96 0.26918E+01 97 0.35790E+01 98 0.36076E+01 99 0.36650E+01 100 0.36729E+01 101 0.37188E+01 102 0.37435E+01 103 0.24550E+02 104 0.24607E+02 105 0.24644E+02 106 0.24669E+02 107 0.24795E+02 108 0.24824E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999950 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49326779984858 ODA: ONENEW = -707.49350008984254 ODA: PGOO = 275.46239039327497 ODA: PGON = 550.92501307502994 ODA: PGNN = 275.46262268264837 ODA: A= 8.93366769449954745E-010 B= -1.51391216229868064E-009 best mixing parameter LAMBDA = 0.84730718338157751 old energy : total : -231.74991169131937 mono : -707.49326779984858 bi : 275.46239039327497 new energy : total : -231.74991169193993 mono : -707.49350008984254 bi : 275.46262268264837 best new energy : -231.74991169196073 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192391852610 el-nucl -939.685856473439 (one-el -707.493464620829) el-el 275.462587213614 ===================================================== total -231.749911691961 (virial theorem: -0.99809434) ITER 16: E_TOT= -231.749911691961 EDIFF=-.64E-09 SFN=0.85E-08 sum of orbital energies : -156.56829019360089 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11236E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11474E+01 8 -0.10837E+01 9 -0.98534E+00 10 -0.86532E+00 11 -0.77998E+00 12 -0.75919E+00 13 -0.68762E+00 14 -0.64802E+00 15 -0.59412E+00 16 -0.57375E+00 17 -0.52947E+00 18 -0.52598E+00 19 -0.51713E+00 20 -0.49010E+00 21 -0.40352E+00 22 -0.27338E+00 23 0.70127E-01 24 0.15647E+00 25 0.17463E+00 26 0.17768E+00 27 0.18170E+00 28 0.18326E+00 29 0.20284E+00 30 0.21228E+00 31 0.23517E+00 32 0.25068E+00 33 0.26758E+00 34 0.28032E+00 35 0.28058E+00 36 0.30762E+00 37 0.31128E+00 38 0.31639E+00 39 0.33929E+00 40 0.34983E+00 41 0.37365E+00 42 0.38332E+00 43 0.41335E+00 44 0.42830E+00 45 0.44307E+00 46 0.44810E+00 47 0.46963E+00 48 0.50900E+00 49 0.52840E+00 50 0.53135E+00 51 0.54933E+00 52 0.55359E+00 53 0.57953E+00 54 0.58375E+00 55 0.65604E+00 56 0.66564E+00 57 0.67767E+00 58 0.70013E+00 59 0.70157E+00 60 0.76901E+00 61 0.79861E+00 62 0.81157E+00 63 0.81892E+00 64 0.84774E+00 65 0.85389E+00 66 0.90078E+00 67 0.90618E+00 68 0.94125E+00 69 0.10206E+01 70 0.10409E+01 71 0.14209E+01 72 0.14526E+01 73 0.14745E+01 74 0.14997E+01 75 0.15317E+01 76 0.15339E+01 77 0.15363E+01 78 0.15587E+01 79 0.15929E+01 80 0.15964E+01 81 0.16118E+01 82 0.16398E+01 83 0.17136E+01 84 0.18832E+01 85 0.19309E+01 86 0.19722E+01 87 0.20230E+01 88 0.20927E+01 89 0.25746E+01 90 0.26006E+01 91 0.26235E+01 92 0.26424E+01 93 0.26500E+01 94 0.26690E+01 95 0.26876E+01 96 0.26918E+01 97 0.35789E+01 98 0.36076E+01 99 0.36650E+01 100 0.36730E+01 101 0.37188E+01 102 0.37435E+01 103 0.24550E+02 104 0.24607E+02 105 0.24644E+02 106 0.24669E+02 107 0.24795E+02 108 0.24824E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999950 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49346462082906 ODA: ONENEW = -707.49335042293092 ODA: PGOO = 275.46258721361409 ODA: PGON = 550.92506022881832 ODA: PGNN = 275.46247301536596 ODA: A= 1.61684443611420647E-010 B= -5.11670650293893914E-010 best mixing parameter LAMBDA = 1.5823125554478261 setting LAMBDA = 1 old energy : total : -231.74991169196073 mono : -707.49346462082906 bi : 275.46258721361409 new energy : total : -231.74991169231072 mono : -707.49335042293092 bi : 275.46247301536596 best new energy : -231.74991169231072 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192374452863 el-nucl -939.685724875794 (one-el -707.493350422931) el-el 275.462473015366 ===================================================== total -231.749911692311 (virial theorem: -0.99809441) ITER 17: E_TOT= -231.749911692311 EDIFF=-.35E-09 SFN=0.52E-08 sum of orbital energies : -156.56840439219897 ORBITAL ENERGIES OF THE CANONICAL ORBITALS 1 -0.11240E+02 2 -0.11240E+02 3 -0.11237E+02 4 -0.11236E+02 5 -0.11234E+02 6 -0.11234E+02 7 -0.11474E+01 8 -0.10837E+01 9 -0.98534E+00 10 -0.86532E+00 11 -0.77998E+00 12 -0.75919E+00 13 -0.68763E+00 14 -0.64802E+00 15 -0.59412E+00 16 -0.57375E+00 17 -0.52947E+00 18 -0.52598E+00 19 -0.51713E+00 20 -0.49010E+00 21 -0.40352E+00 22 -0.27338E+00 23 0.70126E-01 24 0.15647E+00 25 0.17463E+00 26 0.17768E+00 27 0.18169E+00 28 0.18325E+00 29 0.20284E+00 30 0.21228E+00 31 0.23517E+00 32 0.25068E+00 33 0.26758E+00 34 0.28032E+00 35 0.28058E+00 36 0.30761E+00 37 0.31128E+00 38 0.31639E+00 39 0.33929E+00 40 0.34983E+00 41 0.37365E+00 42 0.38333E+00 43 0.41335E+00 44 0.42830E+00 45 0.44307E+00 46 0.44810E+00 47 0.46962E+00 48 0.50900E+00 49 0.52840E+00 50 0.53135E+00 51 0.54933E+00 52 0.55359E+00 53 0.57952E+00 54 0.58375E+00 55 0.65604E+00 56 0.66564E+00 57 0.67767E+00 58 0.70013E+00 59 0.70157E+00 60 0.76901E+00 61 0.79861E+00 62 0.81157E+00 63 0.81892E+00 64 0.84774E+00 65 0.85388E+00 66 0.90078E+00 67 0.90618E+00 68 0.94125E+00 69 0.10206E+01 70 0.10409E+01 71 0.14209E+01 72 0.14526E+01 73 0.14745E+01 74 0.14997E+01 75 0.15317E+01 76 0.15339E+01 77 0.15363E+01 78 0.15587E+01 79 0.15929E+01 80 0.15964E+01 81 0.16118E+01 82 0.16398E+01 83 0.17136E+01 84 0.18832E+01 85 0.19309E+01 86 0.19722E+01 87 0.20230E+01 88 0.20927E+01 89 0.25746E+01 90 0.26006E+01 91 0.26235E+01 92 0.26424E+01 93 0.26500E+01 94 0.26690E+01 95 0.26876E+01 96 0.26918E+01 97 0.35790E+01 98 0.36076E+01 99 0.36650E+01 100 0.36729E+01 101 0.37188E+01 102 0.37435E+01 103 0.24550E+02 104 0.24607E+02 105 0.24644E+02 106 0.24669E+02 107 0.24795E+02 108 0.24824E+02 WRITING VECTOR TO FILE NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999929 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 ODA: ONEOLD = -707.49335042293092 ODA: ONENEW = -707.49342182376267 ODA: PGOO = 275.46247301536596 ODA: PGON = 550.92501743141952 ODA: PGNN = 275.46254441613826 ODA: A= 8.47153180938420292E-011 B= -1.44171508065227272E-010 best mixing parameter LAMBDA = 0.85091758674342466 old energy : total : -231.74991169231072 mono : -707.49335042293092 bi : 275.46247301536596 new energy : total : -231.74991169237018 mono : -707.49342182376267 bi : 275.46254441613826 best new energy : -231.74991169237205 FOCK MATRIX MIXING WITH 0.0000000000000000 PERCENT THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192385416116 el-nucl -939.685796595270 (one-el -707.493411179154) el-el 275.462533771528 ===================================================== total -231.749911692372 (virial theorem: -0.99809437) ITER 18: E_TOT= -231.749911692372 EDIFF=-.61E-10 SFN=0.26E-08 sum of orbital energies : -156.56834363609823 CONVERGENCE AFTER 18 ITERATIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SCF CPU 27.766 WRITING VECTOR TO FILE we assume canonical orbitals constructing Fock matrix corresponding to the orbitals NUMBER OF ELECTRONS: expected: 44 ; found: 43.999999999999929 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 electronic energy : -432.03087740762442 THE TOTAL ENERGY: nuclear 200.280965715254 kinetic 232.192387336899 el-nucl -939.685809160662 (one-el -707.493421823763) el-el 275.462544416138 ===================================================== total -231.749911692370 (virial theorem: -0.99809436) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT WAVE CPU 29.270 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ALL CPU 29.270 TOTAL CPUTIME: 0 hrs 0 mins and 29.2698 secs Finished O R S; date: 12.07.14 time: 16:09:48