C2H4 Freq RBHandHLYP CC-pVDZ Number of atoms I 6 Charge I 0 Multiplicity I 1 Number of electrons I 16 Number of alpha electrons I 8 Number of beta electrons I 8 Number of basis functions I 48 Number of independant functions I 48 Number of contracted shells I 24 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 60 Viriral Ratio R 2.007272265426289E+00 SCF Energy R -7.853520257654657E+01 Total Energy R -7.853520257654657E+01 RMS Force R 2.036552442922405E-05 RMS Density R 2.543004650270111E-09 Atomic numbers I N= 6 6 6 1 1 1 1 Nuclear charges R N= 6 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 18 1.74927311E-24 -1.25028593E+00 -1.74200131E-22 -1.74925121E-24 1.25027027E+00 1.74197950E-22 -3.12393266E-06 -2.32666898E+00 -1.74736400E+00 -3.12393266E-06 -2.32666898E+00 1.74736400E+00 -3.10608996E-06 2.32671567E+00 -1.74749345E+00 -3.10608996E-06 2.32671567E+00 1.74749345E+00 Atom types I N= 6 0 0 0 0 0 0 Force Field I 0 MM charges R N= 6 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= 6 1 1 1 1 1 1 Atom Modifiers I N= 6 0 0 0 0 0 0 Atom types I N= 6 0 0 0 0 0 0 Link Atoms I N= 6 0 0 0 0 0 0 Atom Modified MM Charges R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 3 NBond I N= 6 3 3 1 1 1 1 IBond I N= 18 2 3 4 1 5 6 1 0 0 1 0 0 2 0 0 2 0 0 RBond R N= 18 2.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 24 0 0 0 1 1 -2 0 0 0 1 1 -2 0 0 1 0 0 1 0 0 1 0 0 1 Number of primitives per shell I N= 24 7 7 1 3 1 1 7 7 1 3 1 1 3 1 1 3 1 1 3 1 1 3 1 1 Shell to atom map I N= 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 Primitive exponents R N= 60 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 Contraction coefficients R N= 60 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 72 1.74927311E-24 -1.25028593E+00 -1.74200131E-22 1.74927311E-24 -1.25028593E+00 -1.74200131E-22 1.74927311E-24 -1.25028593E+00 -1.74200131E-22 1.74927311E-24 -1.25028593E+00 -1.74200131E-22 1.74927311E-24 -1.25028593E+00 -1.74200131E-22 1.74927311E-24 -1.25028593E+00 -1.74200131E-22 -1.74925121E-24 1.25027027E+00 1.74197950E-22 -1.74925121E-24 1.25027027E+00 1.74197950E-22 -1.74925121E-24 1.25027027E+00 1.74197950E-22 -1.74925121E-24 1.25027027E+00 1.74197950E-22 -1.74925121E-24 1.25027027E+00 1.74197950E-22 -1.74925121E-24 1.25027027E+00 1.74197950E-22 -3.12393266E-06 -2.32666898E+00 -1.74736400E+00 -3.12393266E-06 -2.32666898E+00 -1.74736400E+00 -3.12393266E-06 -2.32666898E+00 -1.74736400E+00 -3.12393266E-06 -2.32666898E+00 1.74736400E+00 -3.12393266E-06 -2.32666898E+00 1.74736400E+00 -3.12393266E-06 -2.32666898E+00 1.74736400E+00 -3.10608996E-06 2.32671567E+00 -1.74749345E+00 -3.10608996E-06 2.32671567E+00 -1.74749345E+00 -3.10608996E-06 2.32671567E+00 -1.74749345E+00 -3.10608996E-06 2.32671567E+00 1.74749345E+00 -3.10608996E-06 2.32671567E+00 1.74749345E+00 -3.10608996E-06 2.32671567E+00 1.74749345E+00 Alpha Orbital Energies R N= 48 -1.05942935E+01 -1.05930857E+01 -8.72474263E-01 -6.64760151E-01 -5.40164695E-01 -4.89508315E-01 -4.15638988E-01 -3.20809890E-01 6.35220949E-02 1.20739795E-01 1.46547039E-01 1.54456813E-01 2.24938702E-01 3.62851864E-01 4.60584123E-01 4.88331630E-01 5.46741872E-01 5.69519394E-01 6.34119656E-01 6.48951471E-01 7.16744322E-01 7.68594523E-01 8.13957202E-01 8.72643744E-01 9.81166982E-01 1.09805798E+00 1.09861645E+00 1.10864884E+00 1.13598530E+00 1.42677099E+00 1.56327341E+00 1.57964132E+00 1.64394722E+00 1.68396686E+00 1.68676569E+00 1.73488565E+00 1.79316289E+00 1.80125188E+00 2.04372784E+00 2.05602448E+00 2.18356091E+00 2.23113470E+00 2.31425989E+00 2.44263134E+00 2.48814176E+00 2.58368972E+00 2.90069184E+00 3.17640928E+00 Alpha MO coefficients R N= 2304 7.00652105E-01 1.68590826E-02 -6.46239765E-03 -2.60334637E-09 -9.47640783E-04 0.00000000E+00 1.92134860E-09 3.33547632E-04 0.00000000E+00 6.04129992E-04 0.00000000E+00 0.00000000E+00 -1.56498083E-04 1.18263623E-09 7.09002772E-01 1.70792474E-02 -6.58346842E-03 -2.61257876E-09 9.41994307E-04 0.00000000E+00 1.92852443E-09 -3.10970381E-04 0.00000000E+00 6.09336503E-04 0.00000000E+00 0.00000000E+00 -1.75153899E-04 -1.20751163E-09 -1.01430668E-03 1.63249259E-03 -1.88366450E-09 -4.39436790E-04 -8.23974967E-04 -1.01430668E-03 1.63249259E-03 -1.88366450E-09 -4.39436790E-04 8.23974967E-04 -1.02842165E-03 1.64384912E-03 -1.90622556E-09 4.46478419E-04 -8.37944913E-04 -1.02842165E-03 1.64384912E-03 -1.90622556E-09 4.46478419E-04 8.37944913E-04 7.09270255E-01 1.87524163E-02 -1.02308733E-02 -2.27008024E-09 4.53378003E-04 0.00000000E+00 2.84515681E-09 -1.84934676E-03 0.00000000E+00 4.55349036E-04 0.00000000E+00 0.00000000E+00 -1.59160646E-03 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-4.18014617E-10 -5.16182684E-16 2.24508552E-09 -1.24263252E-09 7.13222903E-04 -2.28568160E-08 3.28690974E-08 3.01057811E-08 1.11950458E-02 2.73603058E-08 3.69290510E-08 7.77700619E-03 1.62780346E-08 1.09153820E-08 5.66726454E-10 -4.89383210E-15 1.88106924E-09 -6.31876040E-11 -7.13245297E-04 -5.30994157E-09 4.64355811E-09 3.91464863E-04 -9.99128288E-10 -1.13612196E-09 -7.04237027E-09 -3.67893301E-09 3.91464863E-04 -8.05156651E-10 5.51590980E-10 -9.14722536E-09 -7.45914483E-09 3.91434335E-04 1.09889038E-09 9.21801569E-10 4.53519579E-08 1.76385616E-08 3.91434335E-04 1.32924561E-03 -2.90612590E-03 -1.88133745E-03 1.85977610E-08 -9.28736751E-03 -3.15575046E-04 1.55173408E-08 -3.17695847E-03 -7.61119240E-04 5.12875848E-04 2.50771011E-11 -8.66436563E-04 5.28691068E-04 2.02224941E-09 6.85942196E-03 -1.09325652E-02 -6.44358464E-03 2.51131937E-08 3.70491986E-03 -1.31091416E-02 1.56616581E-08 4.60851545E-04 -3.81424764E-03 2.43655554E-04 1.73853178E-09 -7.47685127E-04 2.08988291E-04 -1.38655731E-09 1.18620857E-03 -8.32378581E-04 9.97349134E-10 -1.57262255E-04 2.04783625E-04 3.57837547E-03 2.96832264E-03 8.02059704E-10 -1.46188627E-04 -4.32027713E-05 5.58092382E-03 4.45223628E-03 1.09889038E-09 -7.23743520E-06 -3.00560152E-04 -1.40241902E-02 -4.82070443E-03 -1.38327109E-09 8.76810379E-04 -9.29070976E-04 1.57408510E-03 -1.03928934E-04 1.75144884E-08 -5.99572732E-04 -2.67499287E-03 1.15370904E-08 -8.18764221E-04 -1.16738052E-03 2.63232609E-04 3.47263353E-10 -3.61762735E-04 6.09844594E-04 1.74263349E-09 1.16360553E-02 -1.77588519E-02 -1.10714770E-02 3.31254797E-08 -1.28326375E-02 -7.68365282E-03 1.18563583E-08 -5.71903049E-03 -2.36288842E-03 -3.85030455E-04 1.01624915E-09 -2.70148196E-04 -1.57792740E-04 -2.23288403E-10 2.01346772E-03 -5.65452161E-04 1.13622348E-09 2.04770458E-04 2.18279699E-04 -3.21362391E-04 -1.17436554E-04 5.48079757E-10 4.31894622E-05 -2.70211635E-05 -9.57012161E-03 -1.02060843E-03 -9.21801569E-10 3.00560152E-04 -1.34945926E-03 -2.05168674E-02 -5.69096324E-03 -2.40216788E-09 8.12574714E-04 1.67792887E-03 Cartesian Gradient R N= 18 2.09838086E-07 8.17873323E-06 -1.68540698E-15 2.08300977E-07 -6.04560423E-05 -2.38682376E-15 -1.04725482E-07 4.26024891E-06 1.32338810E-05 -1.04725482E-07 4.26024891E-06 -1.32338810E-05 -1.04344050E-07 2.18784056E-05 -3.46390442E-05 -1.04344050E-07 2.18784056E-05 3.46390442E-05 Cartesian Force Constants R N= 171 1.19588869E-01 5.62767258E-07 9.38484483E-01 -7.88393359E-11 -3.03533197E-11 6.74733516E-01 -5.24920641E-02 7.97878534E-08 9.51414314E-11 1.19625686E-01 -8.09415173E-08 -6.39629963E-01 5.15252813E-10 -5.57980341E-07 9.38419288E-01 5.39650748E-11 8.43814698E-11 -1.18219877E-01 -3.09224234E-11 -4.96176167E-10 6.74503838E-01 -3.99041871E-02 -3.03531700E-07 -4.18991874E-07 6.35670581E-03 1.79261921E-08 -1.85748487E-08 2.60288275E-02 -2.57949526E-07 -1.36807557E-01 -1.27555099E-01 -1.74213050E-08 -1.26201895E-02 -3.16007054E-02 2.67609315E-07 1.43841399E-01 -3.33324994E-07 -1.33159578E-01 -2.81698954E-01 -5.05664870E-09 3.16060481E-03 3.44396927E-03 3.77610091E-07 1.43939692E-01 2.90901136E-01 -3.99041868E-02 -3.03501300E-07 4.18977696E-07 6.35670544E-03 1.78982464E-08 1.85794042E-08 3.17244413E-03 1.28390631E-08 -3.28489764E-08 2.60288275E-02 -2.57999455E-07 -1.36807557E-01 1.27555099E-01 -1.73605885E-08 -1.26201895E-02 3.16007053E-02 1.28390631E-08 9.57546102E-03 -1.44682922E-02 2.67609315E-07 1.43841399E-01 3.33421082E-07 1.33159578E-01 -2.81698955E-01 4.95360189E-09 -3.16060492E-03 3.44396941E-03 3.28489764E-08 1.44682922E-02 -1.59438077E-02 -3.77610091E-07 -1.43939692E-01 2.90901136E-01 6.35578450E-03 -1.77611398E-08 -1.86038230E-08 -3.99235168E-02 3.01571377E-07 -4.16341939E-07 -9.27088052E-03 1.26347503E-08 1.03705979E-08 1.36170902E-02 -1.77563883E-08 1.68696622E-08 2.60509770E-02 1.70738915E-08 -1.26197031E-02 3.15996237E-02 2.56476725E-07 -1.36774473E-01 1.27473383E-01 -1.25545596E-08 1.51323713E-03 -1.10234722E-04 1.77139720E-08 -5.50235036E-03 -6.37808604E-04 -2.65905115E-07 1.43809830E-01 -4.95010178E-09 -3.15853530E-03 3.44213544E-03 -3.31142541E-07 1.33079960E-01 -2.81585950E-01 1.03249146E-08 1.10339641E-04 1.43431965E-03 -1.68434410E-08 -6.37479695E-04 1.86333774E-03 3.75130246E-07 -1.43859624E-01 2.90786735E-01 6.35578410E-03 -1.77593230E-08 1.86054879E-08 -3.99235164E-02 3.01571967E-07 4.16332961E-07 1.36170902E-02 -1.77563883E-08 -1.68696622E-08 -9.27088052E-03 1.26347503E-08 -1.03705979E-08 3.17054563E-03 -1.27821545E-08 -3.26267496E-08 2.60509770E-02 1.70369611E-08 -1.26197033E-02 -3.15996236E-02 2.56497959E-07 -1.36774473E-01 -1.27473383E-01 1.77139720E-08 -5.50235036E-03 6.37808604E-04 -1.25545596E-08 1.51323713E-03 1.10234722E-04 -1.27821545E-08 9.57345988E-03 1.44653391E-02 -2.65905115E-07 1.43809830E-01 4.88923696E-09 3.15853558E-03 3.44213558E-03 3.31187956E-07 -1.33079960E-01 -2.81585950E-01 1.68434410E-08 6.37479695E-04 1.86333774E-03 -1.03249146E-08 -1.10339641E-04 1.43431965E-03 3.26267496E-08 -1.44653391E-02 -1.59405774E-02 -3.75130246E-07 1.43859624E-01 2.90786735E-01 Dipole Moment R N= 3 -1.67695862E-06 -1.82828392E-05 -2.89296017E-27 Dipole Derivatives R N= 54 -2.69197754E-01 2.11475871E-06 1.03425746E-10 4.29364477E-07 -1.71335284E-02 2.50149744E-09 2.15386943E-10 9.67939993E-09 1.05022225E-01 -2.69205685E-01 -2.10775136E-06 -1.03725058E-10 -4.26779843E-07 -1.70414604E-02 -3.90476324E-09 -2.21886559E-10 -9.06812816E-09 1.05145634E-01 1.34603559E-01 -7.37034986E-07 -3.37021398E-07 -9.14114290E-08 8.54936319E-03 -4.61008881E-02 2.95246106E-08 -7.47235019E-02 -5.25242183E-02 1.34603559E-01 -7.37015798E-07 3.37045316E-07 -9.13918470E-08 8.54936798E-03 4.61008881E-02 -2.95381924E-08 7.47235150E-02 -5.25242173E-02 1.34598159E-01 7.33127750E-07 -3.36847559E-07 9.06518122E-08 8.53813322E-03 4.60972229E-02 2.95848675E-08 7.47380284E-02 -5.25597121E-02 1.34598159E-01 7.33194128E-07 3.36858365E-07 9.06362071E-08 8.53813822E-03 -4.60972229E-02 -2.96025388E-08 -7.47380407E-02 -5.25597112E-02 Polarizability R N= 6 1.06087012E+01 3.16519470E-08 3.23247538E+01 6.22609211E-10 -1.47443256E-08 2.08964102E+01