Excited-state workflow ethylene-ground-optfreq                          
Freq      RB3LYP                                                      6-31+G(d)           
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               46
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
 -1.26118971E+00 -3.10730193E-13 -1.82478068E-12  1.26118971E+00 -4.51047375E-13
 -7.17045957E-13 -2.34370345E+00  1.74798844E+00  3.40967612E-12 -2.34370345E+00
 -1.74798844E+00 -1.84247954E-12  2.34370345E+00  1.74798844E+00 -2.13876280E-12
  2.34370345E+00 -1.74798844E+00  3.11339286E-12
Real atomic weights                        R   N=           6
  1.20000000E+01  1.20000000E+01  1.00782504E+00  1.00782504E+00  1.00782504E+00
  1.00782504E+00
SCF Energy                                 R     -7.859326765140550E+01
Total Energy                               R     -7.859326765140550E+01
Shell types                                I   N=          18
           0          -1          -1          -1           2           0
          -1          -1          -1           2           0           0
           0           0           0           0           0           0
Number of primitives per shell             I   N=          18
           6           3           1           1           1           6
           3           1           1           1           3           1
           3           1           3           1           3           1
Shell to atom map                          I   N=          18
           1           1           1           1           1           2
           2           2           2           2           3           3
           4           4           5           5           6           6
Primitive exponents                        R   N=          40
  3.04752488E+03  4.57369518E+02  1.03948685E+02  2.92101553E+01  9.28666296E+00
  3.16392696E+00  7.86827235E+00  1.88128854E+00  5.44249258E-01  1.68714478E-01
  4.38000000E-02  8.00000000E-01  3.04752488E+03  4.57369518E+02  1.03948685E+02
  2.92101553E+01  9.28666296E+00  3.16392696E+00  7.86827235E+00  1.88128854E+00
  5.44249258E-01  1.68714478E-01  4.38000000E-02  8.00000000E-01  1.87311370E+01
  2.82539436E+00  6.40121692E-01  1.61277759E-01  1.87311370E+01  2.82539436E+00
  6.40121692E-01  1.61277759E-01  1.87311370E+01  2.82539436E+00  6.40121692E-01
  1.61277759E-01  1.87311370E+01  2.82539436E+00  6.40121692E-01  1.61277759E-01
Contraction coefficients                   R   N=          40
  1.83473713E-03  1.40373228E-02  6.88426223E-02  2.32184443E-01  4.67941348E-01
  3.62311985E-01 -1.19332420E-01 -1.60854152E-01  1.14345644E+00  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.83473713E-03  1.40373228E-02  6.88426223E-02
  2.32184443E-01  4.67941348E-01  3.62311985E-01 -1.19332420E-01 -1.60854152E-01
  1.14345644E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00  3.34946043E-02
  2.34726953E-01  8.13757326E-01  1.00000000E+00  3.34946043E-02  2.34726953E-01
  8.13757326E-01  1.00000000E+00  3.34946043E-02  2.34726953E-01  8.13757326E-01
  1.00000000E+00  3.34946043E-02  2.34726953E-01  8.13757326E-01  1.00000000E+00
P(S=P) Contraction coefficients            R   N=          40
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  6.89990666E-02  3.16423961E-01  7.44308291E-01  1.00000000E+00
  1.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  6.89990666E-02  3.16423961E-01
  7.44308291E-01  1.00000000E+00  1.00000000E+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
Alpha Orbital Energies                     R   N=          46
 -1.01958159E+01 -1.01949437E+01 -7.64763380E-01 -5.86169861E-01 -4.73744963E-01
 -4.25852711E-01 -3.62237679E-01 -2.77440167E-01 -7.97369764E-03  2.50903209E-02
  3.28147752E-02  4.70605318E-02  6.94466386E-02  8.71419733E-02  8.79034718E-02
  1.28312620E-01  1.57709200E-01  1.80143743E-01  1.91415932E-01  2.47151619E-01
  3.44978395E-01  3.51638088E-01  5.77008507E-01  6.56385067E-01  6.73886473E-01
  7.20435454E-01  7.63198756E-01  8.17932119E-01  8.99460649E-01  9.40361901E-01
  9.72415982E-01  1.00980902E+00  1.16561955E+00  1.21752989E+00  1.45048561E+00
  1.53547148E+00  1.82050188E+00  1.88628030E+00  2.01410932E+00  2.11757701E+00
  2.30022591E+00  2.38073399E+00  2.69325223E+00  2.70984952E+00  4.12358842E+00
  4.25289675E+00
Total SCF Density                          R   N=        1081
  2.05337590E+00 -6.40200213E-02  3.24780442E-01 -9.23090070E-04  4.43564718E-03
  4.25795952E-01  8.91437171E-15  3.53106122E-14  2.88739830E-13  4.14838795E-01
  2.16096843E-13  1.04196533E-12 -2.82920653E-13 -2.08802749E-13  3.23949698E-01
 -1.62443634E-01  2.65685816E-01 -4.31260011E-02 -1.30779310E-12  1.34550268E-12
  2.30144617E-01  7.90655872E-03 -2.05244817E-02  1.37545793E-01 -7.40767855E-13
  1.71389387E-12 -3.13465944E-02  4.62838398E-02 -4.09105382E-14  4.86799642E-14
 -1.61653430E-12  1.67939878E-01  6.12752379E-12  9.07669302E-15 -6.98546399E-13
  6.84737292E-02  3.20459833E-13  2.72939126E-13  1.45407515E-13 -5.62432126E-13
  2.03493584E-01  5.06022818E-13  1.21408966E-12  3.67495320E-12  1.27827373E-01
  3.53383771E-02 -1.26350736E-02 -3.45887041E-03 -2.77158380E-11  1.14652807E-09
 -1.36493092E-02 -1.06462340E-03 -6.08372762E-12  7.20206375E-10  3.26580359E-03
  1.14034012E-02 -5.15941599E-03  3.18416373E-02 -7.43214693E-12  3.10637257E-10
 -8.22827734E-03  1.07057317E-02 -1.74371183E-12  1.95163309E-10  1.12280477E-04
  2.55165707E-03 -1.70271436E-14  1.12772450E-14 -5.16539081E-13  3.61049199E-02
  3.71419008E-12  3.28507642E-13 -4.03497901E-14  1.53279763E-02  2.29625048E-12
  5.18456698E-12  1.34970918E-12  4.18340367E-03 -7.94631674E-14  3.51079222E-13
  5.30454117E-13 -9.57702078E-14  4.34846520E-02  3.01567389E-13  4.02738821E-13
  7.94046263E-13  2.73154991E-02  1.53880919E-10  4.17367481E-11  4.91142812E-13
  5.83706350E-03 -1.89464567E-02  6.07193764E-04  9.25035753E-03  3.90391959E-14
  5.88193455E-13  3.85438445E-05  2.70777477E-03 -5.09261489E-14  3.70791574E-13
  8.92038546E-05  5.64616306E-04 -2.69540672E-14  9.04238323E-14  4.99519951E-04
 -2.14517717E-02  4.61003564E-03 -2.03642464E-02  2.26173789E-14  3.60517035E-13
  7.19000343E-03 -6.91244520E-03  8.41715387E-14  2.04813418E-13 -4.20711987E-04
 -1.70439079E-03  1.13277737E-14  2.52027219E-14 -2.63909027E-04  1.25525984E-03
 -1.10853334E-02 -1.70568474E-02  4.75570628E-04  3.50493564E-14  4.39422909E-14
 -1.31434224E-02  1.32964778E-03  2.52500411E-15  4.84049497E-14  3.13545170E-04
  2.57201620E-04 -1.46323206E-14 -3.34185214E-15  8.70053557E-05 -1.26116955E-04
  1.00646715E-03 -2.61822153E-14  7.53050247E-14  1.19487340E-13 -2.28855628E-02
 -2.18140246E-14 -1.56582119E-13 -7.02351564E-14 -9.83250971E-03  9.55913016E-15
 -4.55617550E-12 -1.20556808E-12 -2.82240977E-03  2.02746711E-15  1.00933824E-14
  7.88749597E-15  8.85551689E-15  1.92521580E-03  5.64069417E-15  3.66468123E-14
 -1.26714772E-13  1.12614127E-14  1.33242070E-02  6.33728894E-14  3.37650533E-14
  2.60295108E-13  8.36978906E-03  4.71581543E-11  1.27681713E-11  1.54832517E-13
  1.78854467E-03  2.16468304E-14  2.03170469E-14  1.99535495E-15 -2.26234631E-15
  5.48031047E-04  1.12333330E-14 -2.02735566E-14  2.88410813E-14 -1.15084789E-13
  2.19442012E-14 -2.00687071E-14  1.07690376E-14 -4.68296556E-14  1.37845603E-14
  5.64814063E-16  2.54463103E-15 -1.03669269E-14  2.94563001E-15  4.99856967E-16
 -1.75375280E-15  1.06842084E-15  6.62871090E-15  9.02575557E-16  3.68205189E-26
  2.02420942E-02 -4.02921786E-02 -8.69461291E-02 -1.53914226E-13 -1.92781924E-13
 -3.88569629E-03 -1.69021381E-02  7.94094412E-13 -7.55219630E-14 -3.49382120E-02
 -1.15006755E-02  2.72531841E-13 -1.29028749E-13 -5.35624186E-03  3.56818155E-03
  2.29033698E-03 -2.94579085E-14  5.74430631E-15 -2.02407882E-15  2.05337590E+00
 -4.02921786E-02  7.26159167E-02  1.75488943E-01  2.92806535E-13 -1.49988150E-12
  2.24427992E-02  4.30106457E-02 -1.52352018E-12 -1.07299469E-12  1.48059923E-02
  1.04236733E-02 -5.15384574E-13 -2.34331533E-16  9.49440556E-03 -7.90368149E-03
 -4.64228515E-03  5.89469121E-14 -1.14346084E-13  6.16321460E-15 -6.40200213E-02
  3.24780442E-01  8.69461291E-02 -1.75488943E-01 -3.07355925E-01  3.83464210E-14
 -1.80128180E-13 -1.26546820E-01 -9.37990134E-02  5.74075194E-13 -2.62197115E-13
  2.44040840E-02 -2.05328641E-02  1.46185581E-13 -5.99621891E-13 -3.71853466E-03
  1.10547534E-02  7.44495411E-03 -1.24454112E-13  7.57313589E-14 -1.05371376E-14
  9.23090068E-04 -4.43564718E-03  4.25795952E-01  1.84333373E-13  2.19780037E-13
  2.05616946E-14  2.84781620E-02  3.13384664E-13 -6.82841116E-12 -3.78855102E-12
 -2.64173471E-03  1.54019158E-13 -1.53723110E-10 -4.10566332E-11 -1.82539686E-02
  6.78303888E-14  2.20046831E-13  3.62611103E-13  3.54434616E-13  1.49700861E-02
  7.51092830E-15 -9.16673816E-16 -2.61703132E-14 -2.14760402E-13  5.56371565E-14
  4.14838795E-01  1.31937685E-13  1.20819281E-12 -1.40967718E-13 -3.00572813E-13
  3.23949698E-01  1.45478807E-12  1.74203308E-12  6.09400538E-12  2.03493584E-01
  1.14653455E-09  3.10644061E-10  3.71151836E-12  4.34846520E-02  5.95854066E-13
  3.56111464E-13  3.48828902E-14 -2.09920934E-14  1.33242070E-02  2.19442012E-14
 -3.25100083E-13 -1.23849300E-12 -2.56179701E-13  2.01230589E-13  3.23949698E-01
 -3.88569629E-03  2.24427992E-02  1.26546820E-01  1.59344698E-12  1.56217322E-12
 -1.35556199E-02  3.11985893E-02 -9.10138048E-13  8.91737334E-13  1.73430702E-02
  8.23558591E-03 -5.90131177E-13  3.20603232E-13  7.64760205E-03 -6.47372114E-03
 -2.13965088E-03  1.80495321E-13  2.66439542E-14  6.15218984E-15 -1.62443634E-01
  2.65685816E-01  4.31260011E-02  5.39064658E-12  1.76587184E-12  2.30144617E-01
  1.69021381E-02 -4.30106457E-02 -9.37990134E-02 -1.00697729E-12  3.22826122E-12
 -3.11985893E-02 -3.01009996E-02 -1.92213859E-13  1.95464830E-12  8.60630198E-03
 -6.58066366E-03  1.07569861E-13  2.58071203E-13 -6.02321955E-04  3.53843710E-03
  1.66346458E-03 -1.21004920E-13  1.57689430E-13 -4.00819840E-15 -7.90655872E-03
  2.05244817E-02  1.37545793E-01 -3.61271983E-12  3.22446219E-12  3.13465944E-02
  4.62838398E-02  2.59080279E-13 -2.47706538E-13  1.04412293E-12 -2.64173471E-03
 -5.98710788E-12 -3.19630292E-12 -1.18518641E-12 -6.83955117E-03 -3.76352791E-12
 -6.15684073E-11 -1.63814010E-11 -8.67195044E-03 -7.90850102E-13  1.26773431E-13
  8.78965055E-14  1.57481332E-13  6.88109179E-03 -2.49124041E-13  3.57656982E-15
 -5.76393349E-13  1.00917753E-12 -2.43729663E-14  1.67939878E-01 -6.02962600E-12
  3.11258522E-12 -1.39929973E-12  6.84737292E-02 -3.46013253E-14  1.04374333E-12
 -1.71503672E-13 -1.38942234E-13  2.03493584E-01  1.14956541E-12  1.04341675E-12
  3.83377923E-12  1.27827373E-01  7.20211061E-10  1.95123544E-10  2.31465015E-12
  2.73154991E-02  3.76264499E-13  2.32105949E-13  6.57951609E-15  9.22908985E-16
  8.36978905E-03  1.37845603E-14 -2.75154469E-13 -6.29387404E-13 -1.71528290E-13
  5.50681981E-13  2.03493584E-01  1.21133282E-12  2.04172534E-12 -3.61654627E-12
  1.27827373E-01 -3.49382120E-02  1.48059923E-02 -2.44040840E-02  2.76816481E-11
 -1.14542451E-09  1.73430702E-02 -8.60630199E-03  6.13205126E-12 -7.19547187E-10
 -1.97679833E-03 -2.29807206E-03 -5.16818565E-12 -1.53772884E-10 -3.97054360E-04
  1.73577895E-03 -5.52654501E-04  4.54840183E-12 -4.71054857E-11 -2.67107180E-15
  3.53383771E-02 -1.26350736E-02  3.45887042E-03  1.53669120E-10 -1.14542969E-09
 -1.36493092E-02  1.06462340E-03  6.15190003E-11 -7.19502740E-10  3.26580359E-03
  1.15006755E-02 -1.04236733E-02 -2.05328641E-02 -7.36026749E-12  3.10638941E-10
 -8.23558591E-03 -6.58066366E-03 -1.56029125E-12  1.95116837E-10  2.29807206E-03
 -1.36237164E-03  1.41681878E-12  4.16581800E-11 -1.67693295E-04  6.79400863E-04
  3.56463252E-04 -1.24196785E-12  1.27822151E-11 -7.97225932E-16 -1.14034012E-02
  5.15941599E-03  3.18416373E-02 -4.14468089E-11  3.10638431E-10  8.22827734E-03
  1.07057317E-02 -1.66096067E-11  1.95135065E-10 -1.12280476E-04  2.55165707E-03
  3.79525531E-14 -3.28251603E-14  4.43417317E-13 -1.82539686E-02 -3.66621623E-12
 -6.71114335E-13 -1.66627485E-13 -8.67195044E-03 -2.28520581E-12 -1.24907354E-11
 -3.30794485E-12 -3.46460314E-03 -4.86393475E-13  3.48604000E-14  7.83139204E-15
  3.19290958E-14  2.50367892E-03 -1.52276635E-13  5.69592027E-15 -2.41384304E-13
  4.52729152E-13 -8.06332792E-14  3.61049199E-02 -3.67175587E-12  8.22120499E-13
 -2.77759807E-13  1.53279763E-02 -2.27058057E-12  1.24748278E-11 -3.37870767E-12
  4.18340367E-03  1.28092392E-13 -4.84312624E-14 -5.45065321E-13 -3.17288835E-14
  4.34846520E-02  7.03661352E-14  7.49532634E-14  8.20353392E-13  2.73154991E-02
  1.53922527E-10  4.16627372E-11  4.97274241E-13  5.83706350E-03  6.93279790E-14
  6.89654099E-14  1.39685391E-14 -1.95046186E-15  1.78854467E-03  2.94563001E-15
  4.91952739E-14 -3.53863558E-13  5.07881926E-13  6.11206464E-14  4.34846520E-02
  1.35330989E-13  5.97648886E-13 -7.95780191E-13  2.73154991E-02 -1.53737102E-10
  4.17352904E-11 -4.90216345E-13  5.83706350E-03 -5.35624186E-03  9.49440556E-03
  3.71853467E-03 -2.18878381E-13 -6.45693839E-13  7.64760205E-03  6.02321955E-04
 -9.45899881E-14 -4.12309247E-13 -3.97054360E-04  1.67693295E-04 -2.16805605E-14
 -7.48787783E-14  8.38234908E-05  7.75623652E-06 -4.53841715E-04  1.63802397E-14
 -2.75557891E-14 -3.55369668E-16 -1.89464567E-02  6.07193765E-04 -9.25035753E-03
  1.76590935E-14 -6.41108565E-13  3.85438448E-05 -2.70777477E-03  6.77220034E-15
 -3.96190072E-13  8.92038544E-05 -5.64616306E-04  1.20927163E-14 -9.74139686E-14
  4.99519951E-04  3.56818155E-03 -7.90368149E-03 -1.10547534E-02 -2.06685528E-13
 -3.34520921E-13 -6.47372114E-03 -3.53843710E-03 -8.68396025E-14 -2.17983871E-13
  1.73577895E-03 -6.79400863E-04 -1.87388967E-14 -6.86473293E-14  7.75623660E-06
  3.54357424E-04  3.19215932E-04  4.54254313E-15 -1.07224093E-14 -3.15386793E-16
 -2.14517717E-02  4.61003564E-03  2.03642464E-02 -7.29680690E-14 -3.33743849E-13
  7.19000343E-03  6.91244520E-03 -2.72974844E-15 -2.08391815E-13 -4.20711987E-04
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