ethane chemdig rzepa SP RHF STO-3G Number of atoms I 8 Charge I 0 Multiplicity I 1 Number of electrons I 18 Number of alpha electrons I 9 Number of beta electrons I 9 Number of basis functions I 16 Number of independant functions I 16 Number of contracted shells I 10 Highest angular momentum I 1 Largest degree of contraction I 3 Number of primitive shells I 30 Viriral Ratio R 2.009645030102328E+00 SCF Energy R -7.830230816255130E+01 Total Energy R -7.830230816255130E+01 RMS Density R 5.596463865443727E-06 Atomic numbers I N= 8 6 6 1 1 1 1 1 1 Nuclear charges R N= 8 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 24 -2.25735794E-06 -1.44724452E+00 -2.52769963E-33 -2.25735794E-06 1.44722492E+00 2.52749844E-33 -1.96591224E+00 -2.20207395E+00 -7.65411452E-32 9.83347406E-01 -2.20147404E+00 1.70244280E+00 9.83347406E-01 -2.20147404E+00 -1.70244280E+00 1.96595879E+00 2.20211789E+00 7.65429432E-32 -9.83357136E-01 2.20151088E+00 1.70250139E+00 -9.83357136E-01 2.20151088E+00 -1.70250139E+00 Atom types I N= 8 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ONIOM Charges I N= 4 0 0 0 0 ONIOM Multiplicities I N= 4 1 0 0 0 Atom Layers I N= 8 1 1 1 1 1 1 1 1 Atom Modifiers I N= 8 0 0 0 0 0 0 0 0 Atom types I N= 8 0 0 0 0 0 0 0 0 Link Atoms I N= 8 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 4 NBond I N= 8 4 4 1 1 1 1 1 1 IBond I N= 32 2 3 4 5 1 6 7 8 1 0 0 0 1 0 0 0 1 0 0 0 2 0 0 0 2 0 0 0 2 0 0 0 RBond R N= 32 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 10 0 -1 0 -1 0 0 0 0 0 0 Number of primitives per shell I N= 10 3 3 3 3 3 3 3 3 3 3 Shell to atom map I N= 10 1 1 2 2 3 4 5 6 7 8 Primitive exponents R N= 30 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 Contraction coefficients R N= 30 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 P(S=P) Contraction coefficients R N= 30 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 30 -2.25735794E-06 -1.44724452E+00 -2.52769963E-33 -2.25735794E-06 -1.44724452E+00 -2.52769963E-33 -2.25735794E-06 1.44722492E+00 2.52749844E-33 -2.25735794E-06 1.44722492E+00 2.52749844E-33 -1.96591224E+00 -2.20207395E+00 -7.65411452E-32 9.83347406E-01 -2.20147404E+00 1.70244280E+00 9.83347406E-01 -2.20147404E+00 -1.70244280E+00 1.96595879E+00 2.20211789E+00 7.65429432E-32 -9.83357136E-01 2.20151088E+00 1.70250139E+00 -9.83357136E-01 2.20151088E+00 -1.70250139E+00 Alpha Orbital Energies R N= 16 -1.10378497E+01 -1.10375523E+01 -9.72883779E-01 -7.97868144E-01 -5.61818026E-01 -5.61792797E-01 -4.70382840E-01 -4.49068168E-01 -4.49021523E-01 6.27409149E-01 6.27410326E-01 6.95870246E-01 7.04383163E-01 7.41581244E-01 7.64530851E-01 7.64628120E-01 Alpha MO coefficients R N= 256 -6.99248165E-01 -3.00362751E-02 -1.44895838E-06 -2.88669679E-03 0.00000000E+00 7.03000292E-01 3.01537974E-02 -1.39810701E-06 -2.87022615E-03 0.00000000E+00 4.75789477E-03 4.75833045E-03 4.75833045E-03 -4.78277510E-03 -4.78320055E-03 -4.78320055E-03 7.03698968E-01 2.22158363E-02 1.39823611E-06 -3.09900957E-03 0.00000000E+00 6.99950769E-01 2.20540408E-02 -1.34497033E-06 3.11432388E-03 0.00000000E+00 -4.71622059E-03 -4.71693006E-03 -4.71693006E-03 -4.69041657E-03 -4.69112195E-03 -4.69112195E-03 -1.65673964E-01 4.59947294E-01 2.53465428E-05 6.57542636E-02 0.00000000E+00 -1.65660245E-01 4.59911519E-01 -2.44473710E-05 -6.57648730E-02 0.00000000E+00 1.09655313E-01 1.09671477E-01 1.09671477E-01 1.09639686E-01 1.09655826E-01 1.09655826E-01 1.44621222E-01 -4.42237091E-01 -5.30915677E-05 1.49101986E-01 0.00000000E+00 -1.44635812E-01 4.42287559E-01 -5.14716456E-05 1.49084399E-01 0.00000000E+00 -1.69903895E-01 -1.69922539E-01 -1.69922539E-01 1.69912295E-01 1.69930253E-01 1.69930253E-01 1.76574663E-05 -6.54250106E-05 4.01004491E-01 4.99645959E-05 0.00000000E+00 -1.68919952E-05 6.26040531E-05 4.00934940E-01 5.62563911E-05 0.00000000E+00 -3.14845771E-01 1.57418237E-01 1.57418237E-01 3.14785469E-01 -1.57385136E-01 -1.57385136E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.01011422E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.00957178E-01 0.00000000E+00 2.72659765E-01 -2.72659765E-01 0.00000000E+00 2.72618696E-01 -2.72618696E-01 -2.08626896E-02 8.44025588E-02 3.54301289E-04 5.36806020E-01 0.00000000E+00 -2.08625264E-02 8.43979170E-02 -3.48779807E-04 -5.36804966E-01 0.00000000E+00 -1.49291024E-01 -1.48674650E-01 -1.48674650E-01 -1.49293790E-01 -1.48684440E-01 -1.48684440E-01 -3.73583805E-05 1.60443578E-04 -4.03511186E-01 5.31410731E-04 0.00000000E+00 -3.65199903E-05 1.57204749E-04 4.03578684E-01 -5.32091441E-04 0.00000000E+00 3.93226762E-01 -1.96846476E-01 -1.96846476E-01 3.93286043E-01 -1.96876411E-01 -1.96876411E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.03539666E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.03588473E-01 0.00000000E+00 -3.40701516E-01 3.40701516E-01 0.00000000E+00 3.40740538E-01 -3.40740538E-01 2.27988850E-04 -1.31943531E-03 7.04259534E-01 -6.97154494E-04 0.00000000E+00 -2.23349372E-04 1.29093105E-03 7.04475623E-01 -7.09906482E-04 0.00000000E+00 7.00309359E-01 -3.49695401E-01 -3.49695401E-01 -7.00452619E-01 3.49789584E-01 3.49789584E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.04255756E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.04426216E-01 0.00000000E+00 -6.06255192E-01 6.06255192E-01 0.00000000E+00 -6.06358270E-01 6.06358270E-01 -8.80026947E-02 5.11245728E-01 6.05157898E-04 9.94906332E-01 0.00000000E+00 8.81363216E-02 -5.12088375E-01 5.87426290E-04 9.94512936E-01 0.00000000E+00 9.11492827E-02 9.01431723E-02 9.01431723E-02 -9.06774270E-02 -8.96926365E-02 -8.96926365E-02 -1.47575555E-01 9.26606243E-01 -5.90642727E-04 -4.37983870E-01 0.00000000E+00 -1.47701509E-01 9.27373226E-01 6.16040303E-04 4.39037620E-01 0.00000000E+00 -5.07940513E-01 -5.07100788E-01 -5.07100788E-01 -5.08620477E-01 -5.07749363E-01 -5.07749363E-01 -1.82339761E-01 1.12734976E+00 6.08434910E-04 -1.40814853E-01 0.00000000E+00 1.82169176E-01 -1.12624270E+00 7.42224875E-04 -1.40321184E-01 0.00000000E+00 -5.24333905E-01 -5.25083571E-01 -5.25083571E-01 5.23628131E-01 5.24543585E-01 5.24543585E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.40740948E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.40568393E-01 0.00000000E+00 -5.77631306E-01 5.77631306E-01 0.00000000E+00 5.77477051E-01 -5.77477051E-01 -1.41351598E-04 9.08971898E-04 8.40826055E-01 -2.96424860E-04 0.00000000E+00 -1.13438193E-04 7.34931748E-04 -8.40603507E-01 2.51024932E-04 0.00000000E+00 6.66520906E-01 -3.34015035E-01 -3.34015035E-01 6.66386491E-01 -3.33814365E-01 -3.33814365E-01 Total SCF Density R N= 136 2.06587729E+00 -2.10565921E-01 8.31289401E-01 9.76651807E-06 -5.17216955E-05 6.47252017E-01 -1.38389347E-03 1.92616183E-02 -2.09052956E-05 6.29467901E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.47308846E-01 1.58928019E-02 -3.91160689E-02 8.02188891E-06 -9.57120143E-02 0.00000000E+00 2.06587714E+00 -3.91151025E-02 4.52935154E-02 -4.05290105E-05 2.82674206E-01 0.00000000E+00 -2.10571129E-01 8.31311119E-01 -8.16699182E-06 4.12256204E-05 -4.14384655E-03 7.59953126E-05 0.00000000E+00 -9.32906941E-06 5.00552651E-05 6.47249411E-01 9.57081167E-02 -2.82662860E-01 7.49993981E-05 -5.40514648E-01 0.00000000E+00 1.38582337E-03 -1.92620275E-02 -2.20497896E-05 6.29457944E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.15109894E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.47300628E-01 -9.25802514E-02 2.25617860E-01 -5.69934146E-01 -1.96137819E-01 0.00000000E+00 1.91157732E-02 -7.44658507E-02 6.50468048E-02 9.46867727E-02 0.00000000E+00 6.33958914E-01 -9.25575594E-02 2.25502065E-01 2.85028574E-01 -1.96059454E-01 4.93652512E-01 1.91168562E-02 -7.44898321E-02 -3.25413017E-02 9.46984174E-02 -5.63566299E-02 -1.27661061E-01 6.34000902E-01 -9.25575594E-02 2.25502065E-01 2.85028574E-01 -1.96059454E-01 -4.93652512E-01 1.91168562E-02 -7.44898321E-02 -3.25413017E-02 9.46984174E-02 5.63566299E-02 -1.27661061E-01 -1.27682578E-01 6.34000902E-01 1.91154469E-02 -7.44637183E-02 -6.50481348E-02 -9.46904021E-02 0.00000000E+00 -9.25774551E-02 2.25616871E-01 5.69942029E-01 1.96140090E-01 0.00000000E+00 1.21966249E-01 -4.50320238E-02 -4.50320238E-02 6.33976725E-01 1.91168906E-02 -7.44894915E-02 3.25415334E-02 -9.47031325E-02 -5.63582233E-02 -9.25559511E-02 2.25505730E-01 -2.85031759E-01 1.96064031E-01 4.93654753E-01 -4.50317571E-02 -4.50468403E-02 1.21987833E-01 -1.27665771E-01 6.34016219E-01 1.91168906E-02 -7.44894915E-02 3.25415334E-02 -9.47031325E-02 5.63582233E-02 -9.25559511E-02 2.25505730E-01 -2.85031759E-01 1.96064031E-01 -4.93654753E-01 -4.50317571E-02 1.21987833E-01 -4.50468403E-02 -1.27665771E-01 -1.27684051E-01 6.34016219E-01 Cartesian Gradient R N= 24 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Dipole Moment R N= 3 1.18964106E-06 -9.86303295E-06 -1.05791027E-16