аЯрЁБс>ўџ ўџџџvџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџўџџџ* +-  !ўџџџ#$%&'()ўџџџAўџџџџџџџ./0123456789:;<=>?@ўџџџB"џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџRoot EntryџџџџџџџџHpƒžб $JШ*ялZМХMoleculesџџџџџџџџаP?ЈЗХ*ялZМХDocumentџџџџSheet џџџџџџџџp Q?ЈЗХ э^кZМХўџџџўџџџўџџџ ўџџџ ўџџџўџџџўџџџџџџџџџџџџџџџџџџџџџџџўџџџ !"#$%&'()*+,ўџџџ./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijkўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ@Н НLabelџџџџџџџџРНM001M001PНˆ№?№П№Пv9j‚\cб?,АєК§ФП№?# Verbose Mode: 1 # new Keys: 'OPT HF 6-31G* CONVERGE ' # old Keys: 'OPT HF 6-31G* CONVERGE ' # new Prop: 'PRINTMO ' # old Prop: 'PRINTMO ' # Graphic : 1 # hessian : '6-31G*' (1) # wavTitlesџџџџўџџџLabelsџџџџџџџџџџџџўџџџCalculatorџџџџџџџџўџџџSheetDataџџџџџџџџџџџџM0001 џџџџџџџџHpƒžб $JШp Q?ЈЗХ*ялZМХMoleculeџџџџџџџџџџџџžRules  џџџџџџџџўџџџCommandsџџџџ џџџџ€efn : '6-31G*' (1) # IRS : 0 # product#: 5 # Avail RAM: 103.36 Mb # Descriptor: OPT HF # Unix : run. ? #BEGIN PCtalk UpdateGraphics # Molecule Mode: 'Graphics Pending' [6] OPT HF 6-31G* CONVERGE M001 0 4 7 0.000000000 0.000000000 0.000000000 ENDCART ATOMLABELS "N1" ENDATOMLABELS BEGINPROPIN PRINTMO ENDPROPIN N V=0 EndStep MergePreviousArНH PhН1N1hive RunAbinitio OPT HF 3-21G(*) AVAILRAM=25474096 EndSteАН2 OPT HF 6-31G* CONVERGE PRINTMO operty OInitializeJob OPT HF 6-31G* CONVERGE EndStep RunAbinitio OPT HF 6-31G* CONVERGE AVAILRAM=13563952 EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT HF 6-31G* CONVERGE EndStep UpdateGraphics # Molecule Mode: 'Pending WНUЎNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeНUЃNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFAbin.exeНUЂNormal exiInput џџџџџџџџџџџџ žGeometryџџџџџџџџџџџџACalculations џџџџ2Graphicsџџџџ@яZ?ЈЗХ@яZ?ЈЗХ Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Sep 18 10:11:15 2005 M001 Run type: Geometry optimization Model: UHF/6-31G* Number of shells: 4 1 S shells 2 SP shells 1 6D shells Number of basis functions: 15 Number of electrons: 7 Number of heavy atoms: 1 Number of hydrogens: 0 Use of moleculOutputџџџџџџџџ *Output2 џџџџArchiveџџџџџџџџџџџџ ]+PropertyArchive џџџџџџџџџџџџ-Лar symmetry disabled Molecular charge: 0 Spin multiplicity: 4 Memory model: incore 3.2 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Hessian from -31G(d) calculation used. Max. Max. Neg. Cycle Energy Grad. Dist. Eigen 1 -54.3854424 0.00000 0.00000 M001 E(HF) = -54.3854424 a.u. Spartan '04 Fast HF Program: (PC/x86) Release 121 M001 1 15 4 11 0 4 15 0 UHF 6-31G* OPT C1 GEOMETRY 7 0.0000000 0.0000000 0.0000000 BASIS 0 6 1 1 0 1 3 7 1 0 1 1 10 1 0 2 1 11 1 0 4.1735112305D+03 6.7900820213D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.2745788574D+02 1.2504289368D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.4290209961D+02 2.0203580774D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 4.0234329224D+01 2.6442126546D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.2820213318D+01 2.2650046664D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 4.3904371262D+00 7.7918789625D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.1626361885D+01 -5.1587479044D-01 2.0680506923D+00 0.0000000000D+00 0.0000000000D+00 2.7162797790D+00 -2.5502312026D-01 1.6100114232D+00 0.0000000000D+00 0.0000000000D+00 7.7221843972D-01 6.7273455816D-01 7.6449041125D-01 0.0000000000D+00 0.0000000000D+00 2.1203155333D-01 2.2269499856D-01 2.0508821567D-01 0.0000000000D+00 0.0000000000D+00 8.0000001192D-01 0.0000000000D+00 0.0000000000D+00 1.1138249571D+00 0.0000000000D+00 ENERGY -5.4385442428D+01 0.0000000000D+00 WAVEFUNC 6-31G* -1.5677362650D+01 -1.1589522275D+00 -5.6781122137D-01 -5.6781122132D-01 -5.6781122130D-01 8.0530488052D-01 8.4474199585D-01 8.4474199589D-01 8.4474199589D-01 1.9066453218D+00 1.9066453218D+00 1.9066453419D+00 1.9066453419D+00 1.9066453419D+00 3.5428079004D+00 -9.9391067353D-01 -2.8648315117D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.5708767035D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 4.9627920960D-03 4.9627920961D-03 4.9627920955D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.3108360500D-01 5.5807250036D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1811426195D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 4.0144531198D-03 4.0144531192D-03 4.0144531221D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 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0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -4.9557885209D-06 -1.4057650039D-04 -9.4266664450D-01 0.0000000000D+00 5.6882151150D-06 1.6135260231D-04 1.0819853659D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.4266665502D-01 2.8838968860D-06 -4.9562186421D-06 0.0000000000D+00 -1.0819853779D+00 -3.3101142068D-06 5.6887088027D-06 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.8846359719D-06 9.4266664457D-01 -1.4057648522D-04 0.0000000000D+00 3.3109624971D-06 -1.0819853659D+00 1.6135258491D-04 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.1122600009D-01 -6.6740205611D-01 9.7862805619D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 9.5033592843D-01 -7.4469758661D-01 -2.0563834182D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.9183198770D-01 1.5284847658D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.4060271888D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.2906150647D+00 -1.2906150647D+00 -1.2906150647D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 BETA -1.5589579722D+01 -7.2562066560D-01 1.6193761880D-01 1.6193761880D-01 1.6193761880D-01 9.0895391037D-01 1.0587237149D+00 1.0587237149D+00 1.0587237149D+00 2.1192507473D+00 2.1192507473D+00 2.1192507908D+00 2.1192507908D+00 2.1192507908D+00 3.6560640680D+00 -9.9645784131D-01 -1.7974920272D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.2538959853D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.1128194860D-03 2.1128194859D-03 2.1128194860D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -2.2141337967D-01 4.6146515857D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 6.3673804441D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -6.9375512410D-03 -6.9375512395D-03 -6.9375512472D-03 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.5818076194D-03 -4.3857054082D-01 -2.0932864018D-05 0.0000000000D+00 -2.5223731521D-03 -6.9935088430D-01 -3.3379845659D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -4.3857054115D-01 1.5818070421D-03 1.2120705348D-05 0.0000000000D+00 -6.9935088484D-01 2.5223722315D-03 1.9327850858D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.2045127729D-05 -2.0976443745D-05 4.3857339320D-01 0.0000000000D+00 1.9207333701D-05 -3.3449338515D-05 6.9935543280D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -7.9133719743D-03 1.2057415186D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.8214969189D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 3.0599793037D-01 3.0599793037D-01 3.0599793037D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.7698914726D-02 -1.0833117884D+00 9.6880835110D-05 0.0000000000D+00 -4.9897118484D-02 9.3683108108D-01 -8.3781030047D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.0833117894D+00 -5.7698906692D-02 9.0422252120D-05 0.0000000000D+00 9.3683108193D-01 4.9897111537D-02 -7.8195748552D-05 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -8.5141545466D-05 -1.0155292771D-04 -1.0848472646D+00 0.0000000000D+00 7.3629076079D-05 8.7821382608D-05 9.3815893684D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -9.4686131869D-01 7.5198089247D-01 1.9488042622D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -3.2164210416D-01 -6.5918490376D-01 9.8082700793D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.0000000000D+00 0.0000000000D+00 -3.9087788278D-01 1.5589967897D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.3700323577D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 -1.2841902580D+00 -1.2841902580D+00 -1.2841902580D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 HESSIAN 6-31G* 3 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 0000D+000 0.0000000000D+000 -3.9437638460D-003 2.2610538395D-003 -7.8311536485D-003 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -3.5348032945D-0CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.004000000000 PROP VALUE BE_TIME_MIN = 0.001000000000 PROP STRING PROP_KEYWORDS 1 BEGIN "PRINTMO" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP STRING PRINT_COORDS = "PRINTED" PROP VALUE E_KCAL = -34127.38506 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 15.5985311 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 30.1907054 END PROP VALUE CPKVOLUME = 15.59853112 PROP VALUE CPKAREA = 30.19070540 PROP VALUE OVALITY = 1.000000006 PROP VALUE WEIGHT = 14.00700000 PROP VALUE HOMO_N = 5.000000000 PROP VALUE E_HOMO = -0.5678112213 PROP VALUE E_LUMO = 0.8053048805 PROP VALUE TOT_ELECTRONEG = -0.1187468296 PROP VALUE TOT_HARDNESS = 0.6865580509 PROP VALUE HOMO_N_BETA = 2.000000000 PROP VALUE E_HOMO_BETA = 0.1619376188 PROP VALUE E_LUMO_BETA = 0.9089539104 PROP VALUE TOT_ELECTRONEG_BETA = 0.2818415234 PROP VALUE TOT_HARDNESS_BETA = 0.4437791422 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 15 BEGIN -15.6773627 -1.1589522 -0.5678112 -0.5678112 -0.5678112 0.8053049 0.8447420 0.8447420 0.8447420 1.9066453 1.9066453 1.9066453 1.9066453 1.9066453 3.5428079 END PROP VALUE MO_ENERGY_BETA 15 BEGIN -15.5895797 -0.7256207 0.1619376 0.1619376 0.1619376 0.9089539 1.0587237 1.0587237 1.0587237 2.1192507 2.1192507 2.1192508 2.1192508 2.1192508 3.6560641 END DIPOLE 0.00000000 0.00000000 0.00000000 PROP VALUE DIPOLE_VEC 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE DIPOLE_MAG = 0.0000000000 PROP VALUE Q_MINUS_MUL = 1.894084889E-011 MULLIKEN 1.8940849E-011 PROP VALUE MULCHARGES BYATOM BEGIN 1.8940849E-011 END PROP VALUE Q_MINUS_NAO = 3.852118624E-011 PROP VALUE Q_PLUS_NAO = -100.0000000 NPA 3.8521186E-011 PROP VALUE NATCHARGES BYATOM BEGIN 3.8521186E-011 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 10.00000000 PROP VALUE Q1_COORDS 10 3 BEGIN 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 0.00000000 0.00000000 0.00000000 0.1000000 0.00000000 0.00000000 -0.1000000 -0.057735026 -0.057735026 -0.057735026 0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 0.057735026 END PROP VALUE Q1_CHARGES 10 BEGIN -1.279590E-009 -1.284098E-009 -2.841595E-009 -2.843002E-009 4.1253685E-009 4.1228517E-009 3.6672562E-012 -1.455096E-012 -2.415836E-012 2.6867354E-013 END PROP VALUE Q1_RMS = 2.522245392 PROP VALUE Q1_PRMS = 0.7206537880 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 8.6736174E-019 2.5070174E-016 6.2074919E-017 -9.312424E-018 -1.034298E-010 -2.293413E-010 3.3277118E-010 5.8624884E-014 3.2784521E-014 1.0498797E-013 END CHELP 0.00000000 PROP VALUE ESPCHARGES BYATOM BEGIN 0.00000000 END PROP VALUE CHELP_RMS = 2.522245392 PROP VALUE CHELP_PRMS = 2.522245392 PROP VALUE MOMENT_I_cm 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE MOMENT_I 3 BEGIN 0.00000000 0.00000000 0.00000000 END PROP VALUE TOTAL_MASS = 14.00307400 PROP VALUE PROP_TIME_MIN = 0.007 000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.4981962906D-003 -6.0357894018D-005 3.0970841513D-004 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.356234811ith Archive' [4] LES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exet from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeНUЄNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exe Terminating job! Problem reading/tran Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-ChemJobLog џџџџTџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ0D-005 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.2648366235D-003 0.0000000000D+000 -1.2648366232D-003 0.0000000000D+000 0.0000000000D+000 2.4824578129D-003 HESSIAN 6-31G(d) 3 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 GEOMETRY2 7 0.00000000000000 0.00000000000000 0.00000000000000 71517814D+000 0.0000000000D+000 0.0000000000D+000 -1.4769146995D-012 0.0000000000D+000 0.Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:00.2 Fast HF Program Wall Time: 000:00:00.2 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Solvation implemented only for closed shell systems Energy Due to Solvation Memory Used: 20.03 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.1 Semi-Empirical Program Wall Time: 000:00:00.1 Spartan '04 Properties Program: (PC/x86) Release 121 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 4 Electrons: 7 Cartesian Coordinates (Angstroms) Atom X Y Z --------- ------------- ------------- ------------- 1 N N1 0.0000000 0.0000000 0.0000000 Point Group = C1 Order = 1 Nsymop = 1 Alpha Spin Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -15.67736 -1.15895 -0.56781 -0.56781 -0.56781 (ev): -426.60292 -31.53671 -15.45094 -15.45094 -15.45094 A A A A A 1 N1 S -0.99391 -0.23108 0.00000 0.00000 0.00000 2 N1 S -0.02865 0.55807 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.00000 -0.00001 0.69327 -0.00010 4 N1 PY 0.00000 0.00000 -0.00004 0.00010 0.69327 5 N1 PZ 0.00000 0.00000 -0.69327 -0.00001 -0.00004 6 N1 S -0.00157 0.51811 0.00000 0.00000 0.00000 7 N1 PX 0.00000 0.00000 -0.00001 0.44559 -0.00006 8 N1 PY 0.00000 0.00000 -0.00002 0.00006 0.44559 9 N1 PZ 0.00000 0.00000 -0.44559 -0.00001 -0.00002 10 N1 DXX 0.00496 0.00401 0.00000 0.00000 0.00000 11 N1 DYY 0.00496 0.00401 0.00000 0.00000 0.00000 12 N1 DZZ 0.00496 0.00401 0.00000 0.00000 0.00000 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 6 7 8 9 10 Eigenvalues: 0.80530 0.84474 0.84474 0.84474 1.90665 (ev): 21.91347 22.98661 22.98661 22.98661 51.88248 A A A A A 1 N1 S 0.00314 0.00000 0.00000 0.00000 0.00000 2 N1 S -1.20375 0.00000 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.00000 0.94267 0.00000 0.00000 4 N1 PY 0.00000 -0.00014 0.00000 0.94267 0.00000 5 N1 PZ 0.00000 -0.94267 0.00000 -0.00014 0.00000 6 N1 S 1.83164 0.00000 0.00000 0.00000 0.00000 7 N1 PX 0.00000 0.00001 -1.08199 0.00000 0.00000 8 N1 PY 0.00000 0.00016 0.00000 -1.08199 0.00000 9 N1 PZ 0.00000 1.08199 0.00001 0.00016 0.00000 10 N1 DXX -0.27768 0.00000 0.00000 0.00000 -0.31123 11 N1 DYY -0.27768 0.00000 0.00000 0.00000 -0.66740 12 N1 DZZ -0.27768 0.00000 0.00000 0.00000 0.97863 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 11 12 13 14 15 Eigenvalues: 1.90665 1.90665 1.90665 1.90665 3.54281 (ev): 51.88248 51.88248 51.88248 51.88248 96.40475 A A A A A 1 N1 S 0.00000 0.00000 0.00000 0.00000 -0.39183 2 N1 S 0.00000 0.00000 0.00000 0.00000 1.52848 3 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 N1 S 0.00000 0.00000 0.00000 0.00000 1.40603 7 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 N1 DXX 0.95034 0.00000 0.00000 0.00000 -1.29062 11 N1 DYY -0.74470 0.00000 0.00000 0.00000 -1.29062 12 N1 DZZ -0.20564 0.00000 0.00000 0.00000 -1.29062 13 N1 DXY 0.00000 0.00000 0.00000 1.00000 0.00000 14 N1 DXZ 0.00000 1.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 1.00000 0.00000 0.00000 Beta Spin Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -15.58958 -0.72562 0.16194 0.16194 0.16194 (ev): -424.21423 -19.74515 4.40655 4.40655 4.40655 A A A A A 1 N1 S -0.99646 -0.22141 0.00000 0.00000 0.00000 2 N1 S -0.01797 0.46147 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.00000 -0.00158 -0.43857 0.00001 4 N1 PY 0.00000 0.00000 -0.43857 0.00158 -0.00002 5 N1 PZ 0.00000 0.00000 -0.00002 0.00001 0.43857 6 N1 S 0.00125 0.63674 0.00000 0.00000 0.00000 7 N1 PX 0.00000 0.00000 -0.00252 -0.69935 0.00002 8 N1 PY 0.00000 0.00000 -0.69935 0.00252 -0.00003 9 N1 PZ 0.00000 0.00000 -0.00003 0.00002 0.69936 10 N1 DXX 0.00211 -0.00694 0.00000 0.00000 0.00000 11 N1 DYY 0.00211 -0.00694 0.00000 0.00000 0.00000 12 N1 DZZ 0.00211 -0.00694 0.00000 0.00000 0.00000 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 6 7 8 9 10 Eigenvalues: 0.90895 1.05872 1.05872 1.05872 2.11925 (ev): 24.73390 28.80935 28.80935 28.80935 57.66777 A A A A A 1 N1 S -0.00791 0.00000 0.00000 0.00000 0.00000 2 N1 S 1.20574 0.00000 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.05770 -1.08331 -0.00009 0.00000 4 N1 PY 0.00000 -1.08331 -0.05770 -0.00010 0.00000 5 N1 PZ 0.00000 0.00010 0.00009 -1.08485 0.00000 6 N1 S -1.82150 0.00000 0.00000 0.00000 0.00000 7 N1 PX 0.00000 -0.04990 0.93683 0.00007 0.00000 8 N1 PY 0.00000 0.93683 0.04990 0.00009 0.00000 9 N1 PZ 0.00000 -0.00008 -0.00008 0.93816 0.00000 10 N1 DXX 0.30600 0.00000 0.00000 0.00000 -0.94686 11 N1 DYY 0.30600 0.00000 0.00000 0.00000 0.75198 12 N1 DZZ 0.30600 0.00000 0.00000 0.00000 0.19488 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 11 12 13 14 15 Eigenvalues: 2.11925 2.11925 2.11925 2.11925 3.65606 (ev): 57.66777 57.66777 57.66777 57.66777 99.48661 A A A A A 1 N1 S 0.00000 0.00000 0.00000 0.00000 -0.39088 2 N1 S 0.00000 0.00000 0.00000 0.00000 1.55900 3 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 N1 S 0.00000 0.00000 0.00000 0.00000 1.37003 7 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 N1 DXX -0.32164 0.00000 0.00000 0.00000 -1.28419 11 N1 DYY -0.65918 0.00000 0.00000 0.00000 -1.28419 12 N1 DZZ 0.98083 0.00000 0.00000 0.00000 -1.28419 13 N1 DXY 0.00000 1.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 1.00000 0.00000 15 N1 DYZ 0.00000 0.00000 1.00000 0.00000 0.00000 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.4 Properties Program Wall Time: 000:00:00.4 00000D+000 0.0000000000D+000 -1.8745900884D-013 0.0000000000D+000 -4.5677184169D-014 0.0000000000D+000 -3.5818464610D-013 0.0000000000D+000 -8.7273219945D-014 0.0000000000D+000 -2.0689540060D-013 0.0000000000D+000 -5.0447576133D-014 0.0000000000D+000 3.0564684460D-014 0.0000000000D+000 7.4449879193D-015 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.6077064335D-003 -3.5001465713D-013 -5.8660739805D-013 -4.5679412891D-014 5.6131759774D-013 0.0000000000D+000 1 Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright Љ 1995 - 2003 ---------------------------------------------------- -003 0.0000000000D+000 0.00000 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "6-31G*" "CONVERGE" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING 1237005D-003 3.4032933289D-013 5.8981560903D-013 0.0000000000D+000 0.0000000000D+000 -1.8481815159D-003 -1.6334829275D-012 0.0000000000D+000 0.0000000000D+000 -6.3231237625D-003 -1.6442098697D-003 -2.7347289029D-003 -2.0091806547D-013 -2.4743142725D-012 -8.2560710229D-013 4.5107423941D-003 -3.7961728460D-013 -4.6773501051D-012 -1.5603660972D-012 1.5542310587D-002 5.5217435609D-014 9.2465180401D-014 -2.6619468837D-003 0.0000000000D+000 0.0000000000D+000 -2.6857087776D-013 -4.8370128349D-003 0.0000000000D+000 0.0000000000D+000 -2.0958420186D-013 8.6510627246D-004 6.7981107628D-013 1.1385712523D-012 0.0000000000D+000 -2.6619468734D-003 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-2.5467169974D-013 -7.6275349192D-013 0.0000000000D+000 0.0000000000D+000 -1.9844788570D-013 -5.9394206094D-013 0.0000000000D+000 0.0000000000D+000 3.1182637431D-014 9.3403756211D-014 0.0000000000D+000 2.3357762459D-003 1.0449825279D-012 1.8269618386D-012 2.2442774935D-014 2.7586601047D-013 -1.8423699224D-013 -2.7255975603D-012 3.5816920362D-014 4.4038218033D-013 -2.9407449838D-013 -1.1025875818D-011 2.7939147804D-014 3.4291561329D-013 -2.2915210890D-013 -1.6496649785D-012 -4.3841972069D-015 -5.3928905009D-014 3.6008544058D-014 0.0000000000D+000 0.0000000000D+000 2.3357762473D-003 0.0000000000D+000 0.0000000000D+000 -1.5955533795D-013 0.0000000000D+000 -3.8872395460D-014 0.0000000000D+000 -2.5467716580D-013 0.0000000000D+000 -6.2038191597D-014 0.0000000000D+000 -1.9845169851D-013 0.0000000000D+000 -4.8395437642D-014 0.0000000000D+000 3.1185811401D-014 0.0000000000D+000 7.5968138544D-015 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.3357762472D-003 6.2626024182D-013 1.0890010962D-012 -3.8874720050D-014 4.7780926585D-013 0.0000000000D+000 -2.6809088065D-012 -6.2040655399D-014 7.6275031794D-013 0.0000000000D+000 -4.2711588063D-012 -4.8395212242D-014 5.9394109244D-013 0.0000000000D+000 -5.1170736385D-013 7.5949774826D-015 -9.3401833662D-014 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -6.9520525663D-013 0.0000000000D+000 2.3357762444D-003 HESSIAN 6-311+G(d,p) 3 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 GEOMETRY2 7 0.00000000000000 0.00000000000000 0.00000000000000 0.0000000000D+000 -4.2711588063D-012 -4.8395212242D-014 5.9394109244D-013 0.0000000000D+000 -5.1170736385D-013 7.594C/x86) Release 121 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 4 Electrons: 7 Cartesian Coordinates (Angstroms) Atom X Y Z --------- ------------- ------------- ------------- 1 N N1 0.0000000 0.0000000 0.0000000 Point Group = C1 Order = 1 Nsymop = 1 All calculations using Post-HF corrected density matrix Alpha Spin Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -15.67736 -1.15895 -0.56781 -0.56781 -0.56781 (ev): -426.60289 -31.53671 -15.45094 -15.45094 -15.45094 A A A A A 1 N1 S 0.99391 -0.23108 0.00000 0.00000 0.00000 2 N1 S 0.02865 0.55807 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.00000 0.00000 0.69327 0.00000 4 N1 PY 0.00000 0.00000 0.00000 0.00000 0.69327 5 N1 PZ 0.00000 0.00000 0.69327 0.00000 0.00000 6 N1 S 0.00157 0.51811 0.00000 0.00000 0.00000 7 N1 PX 0.00000 0.00000 0.00000 0.44559 0.00000 8 N1 PY 0.00000 0.00000 0.00000 0.00000 0.44559 9 N1 PZ 0.00000 0.00000 0.44559 0.00000 0.00000 10 N1 DXX -0.00496 0.00401 0.00000 0.00000 0.00000 11 N1 DYY -0.00496 0.00401 0.00000 0.00000 0.00000 12 N1 DZZ -0.00496 0.00401 0.00000 0.00000 0.00000 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 6 7 8 9 10 Eigenvalues: 0.80530 0.84474 0.84474 0.84474 1.90665 (ev): 21.91345 22.98658 22.98658 22.98658 51.88248 A A A A A 1 N1 S 0.00314 0.00000 0.00000 0.00000 0.00000 2 N1 S -1.20375 0.00000 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.00000 -0.94267 0.00000 0.00000 4 N1 PY 0.00000 0.00000 0.00000 -0.94267 0.00000 5 N1 PZ 0.00000 -0.94267 0.00000 0.00000 0.00000 6 N1 S 1.83164 0.00000 0.00000 0.00000 0.00000 7 N1 PX 0.00000 0.00000 1.08199 0.00000 0.00000 8 N1 PY 0.00000 0.00000 0.00000 1.08199 0.00000 9 N1 PZ 0.00000 1.08199 0.00000 0.00000 0.00000 10 N1 DXX -0.27767 0.00000 0.00000 0.00000 -0.57995 11 N1 DYY -0.27767 0.00000 0.00000 0.00000 -0.41554 12 N1 DZZ -0.27767 0.00000 0.00000 0.00000 0.99548 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 11 12 13 14 15 Eigenvalues: 1.90665 1.90665 1.90665 1.90665 3.54281 (ev): 51.88248 51.88248 51.88248 51.88248 96.40471 A A A A A 1 N1 S 0.00000 0.00000 0.00000 0.00000 -0.39183 2 N1 S 0.00000 0.00000 0.00000 0.00000 1.52849 3 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 N1 S 0.00000 0.00000 0.00000 0.00000 1.40603 7 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 N1 DXX 0.00000 0.00000 0.00000 -0.81466 -1.29062 11 N1 DYY 0.00000 0.00000 0.00000 0.90958 -1.29062 12 N1 DZZ 0.00000 0.00000 0.00000 -0.09492 -1.29062 13 N1 DXY 0.00000 0.00000 1.00000 0.00000 0.00000 14 N1 DXZ 1.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 1.00000 0.00000 0.00000 0.00000 Beta Spin Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -15.58958 -0.72562 0.16194 0.16194 0.16194 (ev): -424.21419 -19.74515 4.40654 4.40654 4.40654 A A A A A 1 N1 S 0.99646 -0.22141 0.00000 0.00000 0.00000 2 N1 S 0.01798 0.46147 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.00000 0.00000 0.43857 0.00000 4 N1 PY 0.00000 0.00000 0.00000 0.00000 0.43857 5 N1 PZ 0.00000 0.00000 0.43857 0.00000 0.00000 6 N1 S -0.00125 0.63674 0.00000 0.00000 0.00000 7 N1 PX 0.00000 0.00000 0.00000 0.69936 0.00000 8 N1 PY 0.00000 0.00000 0.00000 0.00000 0.69936 9 N1 PZ 0.00000 0.00000 0.69936 0.00000 0.00000 10 N1 DXX -0.00211 -0.00694 0.00000 0.00000 0.00000 11 N1 DYY -0.00211 -0.00694 0.00000 0.00000 0.00000 12 N1 DZZ -0.00211 -0.00694 0.00000 0.00000 0.00000 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 6 7 8 9 10 Eigenvalues: 0.90895 1.05872 1.05872 1.05872 2.11925 (ev): 24.73389 28.80932 28.80932 28.80932 57.66777 A A A A A 1 N1 S 0.00791 0.00000 0.00000 0.00000 0.00000 2 N1 S -1.20574 0.00000 0.00000 0.00000 0.00000 3 N1 PX 0.00000 0.00000 1.08485 0.00000 0.00000 4 N1 PY 0.00000 0.00000 0.00000 1.08485 0.00000 5 N1 PZ 0.00000 1.08485 0.00000 0.00000 0.00000 6 N1 S 1.82149 0.00000 0.00000 0.00000 0.00000 7 N1 PX 0.00000 0.00000 -0.93816 0.00000 0.00000 8 N1 PY 0.00000 0.00000 0.00000 -0.93816 0.00000 9 N1 PZ 0.00000 -0.93816 0.00000 0.00000 0.00000 10 N1 DXX -0.30600 0.00000 0.00000 0.00000 -0.57995 11 N1 DYY -0.30600 0.00000 0.00000 0.00000 -0.41554 12 N1 DZZ -0.30600 0.00000 0.00000 0.00000 0.99548 13 N1 DXY 0.00000 0.00000 0.00000 0.00000 0.00000 14 N1 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 MO: 11 12 13 14 15 Eigenvalues: 2.11925 2.11925 2.11925 2.11925 3.65606 (ev): 57.66777 57.66777 57.66777 57.66777 99.48657 A A A A A 1 N1 S 0.00000 0.00000 0.00000 0.00000 -0.39088 2 N1 S 0.00000 0.00000 0.00000 0.00000 1.55900 3 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 N1 S 0.00000 0.00000 0.00000 0.00000 1.37003 7 N1 PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 N1 PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 N1 PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 N1 DXX 0.00000 0.00000 0.00000 -0.81466 -1.28419 11 N1 DYY 0.00000 0.00000 0.00000 0.90958 -1.28419 12 N1 DZZ 0.00000 0.00000 0.00000 -0.09492 -1.28419 13 N1 DXY 0.00000 0.00000 1.00000 0.00000 0.00000 14 N1 DXZ 1.00000 0.00000 0.00000 0.00000 0.00000 15 N1 DYZ 0.00000 1.00000 0.00000 0.00000 0.00000 Reason for exit: Successful completion Properties Program CPU Time : 000:00:00.2 Properties Program Wall Time: 000:00:00.2 00 XXXZ 0.0000 XXYY 0. Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright Љ 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 0 4 7 0 0 0 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF CORRELATION MP2 N_FROZEN_CORE 1 BASIS 6-31G(d) VARTHRESH 0 SMALL_PROD_XCMAT 10 UNRESTRICTED TRUE (setting default UHF) GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end $opt $end -------------------------------------------------------------- Processing $rem in C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\auxdir\preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Querying system for available memory ... MEM_TOTAL 99 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... CORRELATION MP2 ... N_FROZEN_CORE 1 ... BASIS 6-31G(d) ... VARTHRESH 0 ... SMALL_PROD_XCMAT 10 ... UNRESTRICTED TRUE (setting default UHF) ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 99 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Sun Sep 18 10:10:20 2005 # ##################################################### Requested basis set is 6-31G(d) There are 4 shells and 15 basis functions ##################################################### # Entering gesman.exe on Sun Sep 18 10:10:20 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.61E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Sep 18 10:10:21 2005 # ##################################################### An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -53.7923719215 1.99E-002 2 -54.3485561267 2.18E-002 3 -54.3750805807 9.71E-003 4 -54.3823044588 4.93E-003 5 -54.3853659543 6.84E-004 6 -54.3854423505 3.59E-005 7 -54.3854424733 3.53E-006 8 -54.3854424800 1.92E-006 9 -54.3854424812 6.74E-007 10 -54.3854424813 5.77E-008 Convergence criterion met --------------------------------------- = 3.7551 SCF time: CPU 0.86 s wall 861.00 s #################################################### # Entering cdman.exe on Sun Sep 18 10:10:22 2005 # #################################################### +++F6+++ Components of the MP2 correlation energy: aaaa correlation energy = -0.0215072847 au abab correlation energy = -0.0500581837 au bbbb correlation energy = 0.0000000000 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0715654684 au MP2 total energy = -54.4570079497 au Entering Z-vector solver. 1 0 1 0.000146 0.000146 2 0 1 0.000016 0.000016 3 0 1 0.000002 0.000002 4 1 0 0.000000 0.000000 Roots Converged ---F6--- ##################################################### # Entering anlman.exe on Sun Sep 18 10:10:24 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 N 0.000000 3.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 3.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -5.3935 XY 0.0000 YY -5.3935 XZ 0.0000 YZ 0.0000 ZZ -5.3935 Traceless Quadrupole Moments (Debye-Ang) QXX 0.0000 QYY 0.0000 QZZ 0.0000 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -4.4908 XXXY 0.0000 XXYY -1.4969 XYYY 0.0000 YYYY -4.4908 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.4969 XYZZ 0.0000 YYZZ -1.4969 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.4908 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 0.0000 XXX 0.0000 XXXZ 0.0000 XXYY 0.0000 XXYZ 0.0000 XXZZ 0.0000 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 0.0000 YYYZ 0.0000 YYZZ 0.0000 YZZZ 0.0000 ZZZZ 0.0000 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Sep 18 10:10:24 2005 # ##################################################### DrvMan is completing analytic gradient of the MP2 energy MP2 relaxed dipole moment 1 1 -0.0000000 2 0.0000000 3 0.0000000 MP2 energy read as -54.457008 Full Analytical Gradient of MP2 Energy 1 1 -0.00000000 2 0.00000000 3 -0.00000000 Gradient time: CPU 0.03 s wall 30.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Sep 18 10:10:25 2005 # ##################################################### ##################################################### # Entering anlman.exe on Sun Sep 18 10:10:25 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 N 0.000000 3.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 3.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -5.3935 XY 0.0000 YY -5.3935 XZ 0.0000 YZ 0.0000 ZZ -5.3935 Traceless Quadrupole Moments (Debye-Ang) QXX 0.0000 QYY 0.0000 QZZ 0.0000 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Traceless Octapole Moments (Debye-Ang^2) XXX 0.0000 YYY 0.0000 ZZZ 0.0000 XXY 0.0000 XXZ 0.0000 XYY 0.0000 XYZ 0.0000 XZZ 0.0000 YYZ 0.0000 YZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -4.4908 XXXY 0.0000 XXYY -1.4969 XYYY 0.0000 YYYY -4.4908 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.4969 XYZZ 0.0000 YYZZ -1.4969 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.4908 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 0.0000 XXX 0.0000 XXXZ 0.0000 XXYY 0.0000 XXYZ 0.0000 XXZZ 0.0000 XYYY 0.0000 XYYZ 0.0000 XYZZ 0.0000 XZZZ 0.0000 YYYY 0.0000 YYYZ 0.0000 YYZZ 0.0000 YZZZ 0.0000 ZZZZ 0.0000 ----------------------------------------------------------------- ---F6--- Total job wall time: 5.3e+003 s 00000000D+000 -3.1995886196D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.7244811977D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 -1.0271431631D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 MP2DENS 1.7425021500D-004 1.1365931900D-004 7.8973400001D-006 -3.6031189114D-014 -5.7130375745D-014 1.4791991784D-003 -4.4355478203D-013 -7.0348432321D-013 0.0000000000D+000 1.4791991867D-003 -1.4801782429D-013 -2.3473343760D-013 0.0000000000D+000 0.0000000000D+000 1.4791991703D-003 -2.1671595465D-003 -2.3779695240D-003 5.2828856142D-014 6.5710533965D-013 2.1834273528D-013 2.0930421458D-002 -5.2802903256D-014 -9.2108984966D-014 -7.4782255329D-004 0.0000000000D+000 0.0000000000D+000 10 YY -5.4951 XZ 0.0000 YZ 0.0000 ZZ -5.4951 Traceless Quadrupole Moments (Debye-Ang) QXX 0.0000 QYY 0.0000 QZZ 0.0000 QXY 0.0000 QXZ 0.0000 QYZ 0.0000 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ