ethene FOpt RHF 3-21G 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 26 Number of independant functions I 26 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 40 39 0 0 0 110 2 1 1 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 0 1000000 0 0 0 0 0 0 0 1000000 1 0 1 0 1 0 0 0 1000000 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1000000 1000000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 14 Highest angular momentum I 1 Largest degree of contraction I 3 Number of primitive shells I 24 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Virial Ratio R 2.002252372489354E+00 SCF Energy R -7.760098813541344E+01 Total Energy R -7.760098813541344E+01 RMS Force R 9.321492413289845E-05 RMS Density R 2.666825184608540E-09 Atomic numbers I N= 6 6 1 1 6 1 1 Nuclear charges R N= 6 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 18 -4.00274477E-31 8.32635631E-17 1.24260847E+00 -5.62301686E-31 1.72258526E+00 2.31460361E+00 -2.10955852E-16 -1.72258526E+00 2.31460361E+00 1.52175648E-16 -9.81377313E-17 -1.24260847E+00 2.83457190E-16 1.72258526E+00 -2.31460361E+00 -2.10955852E-16 -1.72258526E+00 -2.31460361E+00 Int 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 Integer atomic weights I N= 6 12 1 1 12 1 1 Real atomic weights R N= 6 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 Atom residue info I N= 6 0 0 0 0 0 0 Atom fragment info I N= 6 0 0 0 0 0 0 Atom residue num I N= 6 0 0 0 0 0 0 Nuclear spins I N= 6 0 1 1 0 1 1 Nuclear ZEff R N= 6 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 6 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 6 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 18 -1.59204549E-32 2.62934998E-17 1.28047843E+00 -8.85118772E-32 1.75110940E+00 2.29148191E+00 -2.14449052E-16 -1.75110940E+00 2.29148191E+00 1.56813381E-16 -2.48338105E-16 -1.28047843E+00 2.80625599E-16 1.75110940E+00 -2.29148191E+00 -2.14449052E-16 -1.75110940E+00 -2.29148191E+00 ONIOM Charges I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 1 0 0 0 0 0 0 0 0 0 0 0 0 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 Int Atom Modified 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= 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 MxBond I 3 NBond I N= 6 3 1 1 3 1 1 IBond I N= 18 2 3 4 1 0 0 1 0 0 5 6 1 4 0 0 4 0 0 RBond R N= 18 1.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 14 0 -1 -1 0 0 0 0 0 -1 -1 0 0 0 0 Number of primitives per shell I N= 14 3 2 1 2 1 2 1 3 2 1 2 1 2 1 Shell to atom map I N= 14 1 1 1 2 2 3 3 4 4 4 5 5 6 6 Primitive exponents R N= 24 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 1.72256000E+02 2.59109000E+01 5.53335000E+00 3.66498000E+00 7.70545000E-01 1.95857000E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 5.44717800E+00 8.24547240E-01 1.83191580E-01 Contraction coefficients R N= 24 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 6.17669074E-02 3.58794043E-01 7.00713084E-01 -3.95895162E-01 1.21583436E+00 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 1.56284979E-01 9.04690877E-01 1.00000000E+00 P(S=P) Contraction coefficients R N= 24 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.36459947E-01 8.60618806E-01 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 2.36459947E-01 8.60618806E-01 1.00000000E+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= 42 -4.00274477E-31 8.32635631E-17 1.24260847E+00 -4.00274477E-31 8.32635631E-17 1.24260847E+00 -4.00274477E-31 8.32635631E-17 1.24260847E+00 -5.62301686E-31 1.72258526E+00 2.31460361E+00 -5.62301686E-31 1.72258526E+00 2.31460361E+00 -2.10955852E-16 -1.72258526E+00 2.31460361E+00 -2.10955852E-16 -1.72258526E+00 2.31460361E+00 1.52175648E-16 -9.81377313E-17 -1.24260847E+00 1.52175648E-16 -9.81377313E-17 -1.24260847E+00 1.52175648E-16 -9.81377313E-17 -1.24260847E+00 2.83457190E-16 1.72258526E+00 -2.31460361E+00 2.83457190E-16 1.72258526E+00 -2.31460361E+00 -2.10955852E-16 -1.72258526E+00 -2.31460361E+00 -2.10955852E-16 -1.72258526E+00 -2.31460361E+00 Alpha Orbital Energies R N= 26 -1.11661675E+01 -1.11659641E+01 -1.03824002E+00 -7.88740099E-01 -6.46733169E-01 -5.90752888E-01 -4.99008466E-01 -3.79683007E-01 1.86606320E-01 2.98695335E-01 3.13206676E-01 3.43748060E-01 4.39410778E-01 5.45254928E-01 8.70264438E-01 9.26107485E-01 9.90428020E-01 1.08019509E+00 1.11679215E+00 1.12825984E+00 1.32602295E+00 1.35646160E+00 1.41166534E+00 1.64662146E+00 1.66291121E+00 1.97406174E+00 Alpha MO coefficients R N= 676 6.97580763E-01 6.53827236E-02 0.00000000E+00 0.00000000E+00 1.68573250E-03 -3.14627524E-02 0.00000000E+00 0.00000000E+00 -4.39722546E-03 -1.79606614E-03 9.68676955E-03 -1.79606614E-03 9.68676955E-03 6.97580763E-01 6.53827236E-02 0.00000000E+00 0.00000000E+00 -1.68573250E-03 -3.14627524E-02 0.00000000E+00 0.00000000E+00 4.39722546E-03 -1.79606614E-03 9.68676955E-03 -1.79606614E-03 9.68676955E-03 6.97907972E-01 7.10669737E-02 0.00000000E+00 0.00000000E+00 -2.07392956E-03 -6.77140733E-02 0.00000000E+00 0.00000000E+00 1.56327080E-02 -2.82700226E-04 8.05305124E-03 -2.82700226E-04 8.05305124E-03 -6.97907972E-01 -7.10669737E-02 0.00000000E+00 0.00000000E+00 -2.07392956E-03 6.77140733E-02 0.00000000E+00 0.00000000E+00 1.56327080E-02 2.82700226E-04 -8.05305124E-03 2.82700226E-04 -8.05305124E-03 -1.66799753E-01 1.83160472E-01 0.00000000E+00 0.00000000E+00 -1.10487825E-01 3.68188402E-01 0.00000000E+00 0.00000000E+00 -1.58899000E-02 7.77006886E-02 3.97844933E-03 7.77006886E-02 3.97844933E-03 -1.66799753E-01 1.83160472E-01 0.00000000E+00 0.00000000E+00 1.10487825E-01 3.68188402E-01 0.00000000E+00 0.00000000E+00 1.58899000E-02 7.77006886E-02 3.97844933E-03 7.77006886E-02 3.97844933E-03 -1.27750183E-01 1.31150815E-01 0.00000000E+00 0.00000000E+00 1.43555433E-01 4.18381111E-01 0.00000000E+00 0.00000000E+00 6.33379288E-02 1.38308262E-01 6.69069766E-02 1.38308262E-01 6.69069766E-02 1.27750183E-01 -1.31150815E-01 0.00000000E+00 0.00000000E+00 1.43555433E-01 -4.18381111E-01 0.00000000E+00 0.00000000E+00 6.33379288E-02 -1.38308262E-01 -6.69069766E-02 -1.38308262E-01 -6.69069766E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.80028236E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.93328933E-01 0.00000000E+00 1.46651886E-01 1.07818725E-01 -1.46651886E-01 -1.07818725E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.80028236E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.93328933E-01 0.00000000E+00 1.46651886E-01 1.07818725E-01 -1.46651886E-01 -1.07818725E-01 8.29354555E-03 -2.16084778E-02 0.00000000E+00 0.00000000E+00 3.64654183E-01 2.84620899E-02 0.00000000E+00 0.00000000E+00 2.21550655E-01 1.19425995E-01 1.10155824E-01 1.19425995E-01 1.10155824E-01 8.29354555E-03 -2.16084778E-02 0.00000000E+00 0.00000000E+00 -3.64654183E-01 2.84620899E-02 0.00000000E+00 0.00000000E+00 -2.21550655E-01 1.19425995E-01 1.10155824E-01 1.19425995E-01 1.10155824E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.60691822E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.77235365E-01 0.00000000E+00 1.79590860E-01 1.56638963E-01 -1.79590860E-01 -1.56638963E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.60691822E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.77235365E-01 0.00000000E+00 -1.79590860E-01 -1.56638963E-01 1.79590860E-01 1.56638963E-01 0.00000000E+00 0.00000000E+00 3.21755616E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.72350403E-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 3.21755616E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.72350403E-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 3.02315901E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.62019106E-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 -3.02315901E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.62019106E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.06502131E-02 3.10663879E-02 0.00000000E+00 0.00000000E+00 1.29531728E-01 1.39601782E+00 0.00000000E+00 0.00000000E+00 6.32542604E-01 -1.58497833E-02 -9.63638059E-01 -1.58497833E-02 -9.63638059E-01 -9.06502131E-02 3.10663879E-02 0.00000000E+00 0.00000000E+00 -1.29531728E-01 1.39601782E+00 0.00000000E+00 0.00000000E+00 -6.32542604E-01 -1.58497833E-02 -9.63638059E-01 -1.58497833E-02 -9.63638059E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.18212714E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.02715999E-01 0.00000000E+00 5.17240670E-02 1.00629608E+00 -5.17240670E-02 -1.00629608E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.18212714E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.02715999E-01 0.00000000E+00 5.17240670E-02 1.00629608E+00 -5.17240670E-02 -1.00629608E+00 -1.20990220E-01 4.52871082E-02 0.00000000E+00 0.00000000E+00 8.92686966E-02 1.62031007E+00 0.00000000E+00 0.00000000E+00 3.07068276E-01 -2.17283260E-02 -1.00384702E+00 -2.17283260E-02 -1.00384702E+00 1.20990220E-01 -4.52871082E-02 0.00000000E+00 0.00000000E+00 8.92686966E-02 -1.62031007E+00 0.00000000E+00 0.00000000E+00 3.07068276E-01 2.17283260E-02 1.00384702E+00 2.17283260E-02 1.00384702E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.38298921E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66925608E+00 0.00000000E+00 4.10161269E-02 -1.40752734E+00 -4.10161269E-02 1.40752734E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.38298921E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.66925608E+00 0.00000000E+00 -4.10161269E-02 1.40752734E+00 4.10161269E-02 -1.40752734E+00 -9.28844881E-02 -6.38785334E-03 0.00000000E+00 0.00000000E+00 -1.42623101E-01 2.69987584E+00 0.00000000E+00 0.00000000E+00 -2.65561856E+00 7.12960441E-02 4.32895312E-01 7.12960441E-02 4.32895312E-01 9.28844881E-02 6.38785334E-03 0.00000000E+00 0.00000000E+00 -1.42623101E-01 -2.69987584E+00 0.00000000E+00 0.00000000E+00 -2.65561856E+00 -7.12960441E-02 -4.32895312E-01 -7.12960441E-02 -4.32895312E-01 1.75884746E-02 1.13332413E-01 0.00000000E+00 0.00000000E+00 -6.42027377E-01 4.17841352E-01 0.00000000E+00 0.00000000E+00 1.03935887E+00 -1.31901624E-01 -1.28998364E-01 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.96727945E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.50414314E-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 7.96727945E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.50414314E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.41911784E-02 5.48431664E-03 0.00000000E+00 0.00000000E+00 5.66335552E-01 -3.99966635E-01 0.00000000E+00 0.00000000E+00 -4.37375674E-01 4.70217639E-01 -9.86606235E-02 4.70217639E-01 -9.86606235E-02 -9.41911784E-02 -5.48431664E-03 0.00000000E+00 0.00000000E+00 5.66335552E-01 3.99966635E-01 0.00000000E+00 0.00000000E+00 -4.37375674E-01 -4.70217639E-01 9.86606235E-02 -4.70217639E-01 9.86606235E-02 3.72102963E-02 3.72446977E-01 0.00000000E+00 0.00000000E+00 -1.97434236E-01 -4.88729046E-01 0.00000000E+00 0.00000000E+00 -8.25400682E-02 6.02809308E-01 -2.15129317E-01 6.02809308E-01 -2.15129317E-01 3.72102963E-02 3.72446977E-01 0.00000000E+00 0.00000000E+00 1.97434236E-01 -4.88729046E-01 0.00000000E+00 0.00000000E+00 8.25400682E-02 6.02809308E-01 -2.15129317E-01 6.02809308E-01 -2.15129317E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.29188270E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.89265011E+00 0.00000000E+00 2.81012562E-01 -1.08435800E+00 -2.81012562E-01 1.08435800E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.29188270E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.89265011E+00 0.00000000E+00 -2.81012562E-01 1.08435800E+00 2.81012562E-01 -1.08435800E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89223337E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.49777042E-01 0.00000000E+00 -4.78106890E-01 8.93509511E-01 4.78106890E-01 -8.93509511E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89223337E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.49777042E-01 0.00000000E+00 -4.78106890E-01 8.93509511E-01 4.78106890E-01 -8.93509511E-01 2.25249038E-02 -1.34236671E-01 0.00000000E+00 0.00000000E+00 -7.36995408E-01 -3.43956508E-01 0.00000000E+00 0.00000000E+00 1.31914524E+00 4.64511725E-01 -7.61592861E-01 4.64511725E-01 -7.61592861E-01 -2.25249038E-02 1.34236671E-01 0.00000000E+00 0.00000000E+00 -7.36995408E-01 3.43956508E-01 0.00000000E+00 0.00000000E+00 1.31914524E+00 -4.64511725E-01 7.61592861E-01 -4.64511725E-01 7.61592861E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.94881368E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.51564804E+00 0.00000000E+00 -6.97222658E-01 -6.06761626E-01 6.97222658E-01 6.06761626E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.94881368E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.51564804E+00 0.00000000E+00 6.97222658E-01 6.06761626E-01 -6.97222658E-01 -6.06761626E-01 3.31292415E-02 -1.19963327E+00 0.00000000E+00 0.00000000E+00 -1.78155031E-01 1.66276985E+00 0.00000000E+00 0.00000000E+00 3.50482973E-01 2.09026589E-01 -6.77302106E-01 2.09026589E-01 -6.77302106E-01 3.31292415E-02 -1.19963327E+00 0.00000000E+00 0.00000000E+00 1.78155031E-01 1.66276985E+00 0.00000000E+00 0.00000000E+00 -3.50482973E-01 2.09026589E-01 -6.77302106E-01 2.09026589E-01 -6.77302106E-01 -9.63362460E-04 -1.41858086E+00 0.00000000E+00 0.00000000E+00 1.03917499E-01 3.92140543E+00 0.00000000E+00 0.00000000E+00 -1.18688279E+00 -1.13262776E-01 -3.55208826E-01 -1.13262776E-01 -3.55208826E-01 9.63362460E-04 1.41858086E+00 0.00000000E+00 0.00000000E+00 1.03917499E-01 -3.92140543E+00 0.00000000E+00 0.00000000E+00 -1.18688279E+00 1.13262776E-01 3.55208826E-01 1.13262776E-01 3.55208826E-01 Total SCF Density R N= 351 2.03581102E+00 9.54461293E-02 1.21081273E-01 8.70389472E-20 -2.85538099E-19 2.07053353E-01 3.77591496E-20 -1.23871855E-19 7.70371978E-33 2.92752078E-01 5.68581552E-03 -1.86527642E-02 1.90643405E-18 -9.40279299E-18 3.31591076E-01 -3.67663898E-01 2.29648416E-01 9.13793554E-19 3.96421011E-19 5.96935250E-02 6.33981289E-01 1.29788420E-19 4.38580810E-20 2.39611666E-01 8.08890577E-33 -8.63625502E-19 7.97076838E-19 2.77289645E-01 5.63046835E-20 1.90264691E-20 7.67964565E-33 2.52821105E-01 -8.80539188E-18 3.45787082E-19 9.43705673E-33 2.28471048E-01 8.47842303E-03 2.86502728E-03 -8.63625502E-19 -8.80539188E-18 1.83195367E-01 5.20690105E-02 -2.60336122E-18 -8.34465423E-18 1.07225184E-01 -6.21781928E-02 5.93055994E-02 1.67827648E-18 1.75769075E-01 1.09633339E-01 1.79897644E-01 1.04057897E-18 1.56281981E-01 6.79757769E-02 1.86384198E-01 8.16038446E-03 1.66579057E-02 1.51040893E-18 1.42053569E-01 9.86673993E-02 6.34852435E-02 8.77548929E-19 1.28540679E-01 5.73258464E-02 1.33282912E-01 1.05892009E-01 -6.21781928E-02 5.93055994E-02 1.67827648E-18 -1.75769075E-01 1.09633339E-01 1.79897644E-01 1.04057897E-18 -1.56281981E-01 6.79757769E-02 -2.86544128E-02 -4.24880710E-02 1.86384198E-01 8.16038446E-03 1.66579057E-02 1.51040893E-18 -1.42053569E-01 9.86673993E-02 6.34852435E-02 8.77548929E-19 -1.28540679E-01 5.73258464E-02 -4.24880710E-02 -3.87505602E-02 1.33282912E-01 1.05892009E-01 2.22284304E-02 -3.59285383E-02 1.29862151E-18 5.63366691E-19 8.48323946E-02 3.51619225E-02 -4.28108231E-20 -1.85721487E-20 -2.79661519E-03 9.28662502E-03 1.98687438E-02 9.28662502E-03 1.98687438E-02 2.03581102E+00 -3.59285383E-02 3.20770690E-02 -1.42935968E-18 -6.20083398E-19 -9.33728605E-02 2.94132587E-02 -5.32815251E-19 -2.31145383E-19 -3.48061336E-02 -1.31710028E-02 -2.07309362E-02 -1.31710028E-02 -2.07309362E-02 9.54461293E-02 1.21081273E-01 -1.29862151E-18 1.42935968E-18 2.07053353E-01 5.39260384E-33 -6.98346532E-18 2.77247387E-18 2.39611666E-01 5.39260384E-33 -5.91759595E-18 -4.62478447E-19 -9.23303552E-19 -4.62478447E-19 -9.23303552E-19 -8.70389472E-20 2.85538099E-19 2.07053353E-01 -5.63366691E-19 6.20083398E-19 5.39260384E-33 2.09111732E-02 -2.48346297E-18 1.20275186E-18 5.39260384E-33 -3.62708647E-02 4.61879619E-19 -1.15023990E-02 -2.12844188E-02 1.15023990E-02 2.12844188E-02 -3.77591496E-20 1.23871855E-19 7.70371978E-33 2.92752078E-01 -8.48323946E-02 9.33728605E-02 -6.98346532E-18 -2.48346297E-18 -2.49141222E-01 1.81111738E-01 -5.91759595E-18 4.61879619E-19 -1.46955037E-01 -3.02113849E-02 -6.03147652E-02 -3.02113849E-02 -6.03147652E-02 -5.68581552E-03 1.86527642E-02 1.90643405E-18 -9.40279299E-18 3.31591076E-01 3.51619225E-02 2.94132587E-02 -2.77247387E-18 -1.20275186E-18 -1.81111738E-01 -8.45305104E-02 -7.60725245E-19 -3.30017070E-19 -4.96943442E-02 -5.16411840E-02 -4.63039977E-02 -5.16411840E-02 -4.63039977E-02 -3.67663898E-01 2.29648416E-01 -9.13793554E-19 -3.96421011E-19 -5.96935250E-02 6.33981289E-01 4.28108231E-20 5.32815251E-19 2.39611666E-01 5.39260384E-33 -5.91759595E-18 7.60725245E-19 2.77289645E-01 6.16297582E-33 -5.62557626E-18 -5.04444556E-19 -6.10353021E-19 -5.04444556E-19 -6.10353021E-19 -1.29788420E-19 -4.38580810E-20 2.39611666E-01 8.08890577E-33 -8.63625502E-19 -7.97076838E-19 2.77289645E-01 1.85721487E-20 2.31145383E-19 5.39260384E-33 -3.62708647E-02 4.61879619E-19 3.30017070E-19 5.39260384E-33 -7.89667421E-02 2.53127075E-18 -4.28737696E-02 -4.51627620E-02 4.28737696E-02 4.51627620E-02 -5.63046835E-20 -1.90264691E-20 7.67964565E-33 2.52821105E-01 -8.80539188E-18 -3.45787082E-19 9.43705673E-33 2.28471048E-01 2.79661519E-03 3.48061336E-02 -5.91759595E-18 4.61879619E-19 -1.46955037E-01 4.96943442E-02 -5.62557626E-18 2.53127075E-18 -9.02008848E-02 -3.29528191E-02 -3.98712851E-02 -3.29528191E-02 -3.98712851E-02 -8.47842303E-03 -2.86502728E-03 -8.63625502E-19 -8.80539188E-18 1.83195367E-01 -5.20690105E-02 -2.60336122E-18 -8.34465423E-18 1.07225184E-01 9.28662502E-03 -1.31710028E-02 4.62478447E-19 -1.15023990E-02 3.02113849E-02 -5.16411840E-02 5.04444556E-19 -4.28737696E-02 3.29528191E-02 -1.91443302E-02 -1.62468372E-02 2.38400746E-02 3.30295896E-02 -6.21781928E-02 5.93055994E-02 -1.67827648E-18 1.75769075E-01 -1.09633339E-01 1.79897644E-01 -1.04057897E-18 1.56281981E-01 -6.79757769E-02 1.86384198E-01 1.98687438E-02 -2.07309362E-02 9.23303552E-19 -2.12844188E-02 6.03147652E-02 -4.63039977E-02 6.10353021E-19 -4.51627620E-02 3.98712851E-02 -1.62468372E-02 -1.04166307E-02 3.30295896E-02 4.12269187E-02 8.16038446E-03 1.66579057E-02 -1.51040893E-18 1.42053569E-01 -9.86673993E-02 6.34852435E-02 -8.77548929E-19 1.28540679E-01 -5.73258464E-02 1.33282912E-01 1.05892009E-01 9.28662502E-03 -1.31710028E-02 4.62478447E-19 1.15023990E-02 3.02113849E-02 -5.16411840E-02 5.04444556E-19 4.28737696E-02 3.29528191E-02 2.38400746E-02 3.30295896E-02 -1.91443302E-02 -1.62468372E-02 -6.21781928E-02 5.93055994E-02 -1.67827648E-18 -1.75769075E-01 -1.09633339E-01 1.79897644E-01 -1.04057897E-18 -1.56281981E-01 -6.79757769E-02 -2.86544128E-02 -4.24880710E-02 1.86384198E-01 1.98687438E-02 -2.07309362E-02 9.23303552E-19 2.12844188E-02 6.03147652E-02 -4.63039977E-02 6.10353021E-19 4.51627620E-02 3.98712851E-02 3.30295896E-02 4.12269187E-02 -1.62468372E-02 -1.04166307E-02 8.16038446E-03 1.66579057E-02 -1.51040893E-18 -1.42053569E-01 -9.86673993E-02 6.34852435E-02 -8.77548929E-19 -1.28540679E-01 -5.73258464E-02 -4.24880710E-02 -3.87505602E-02 1.33282912E-01 1.05892009E-01 Cartesian Gradient R N= 18 4.69415202E-16 -1.16573383E-15 2.74646268E-04 -6.67388511E-17 3.05688690E-05 -2.12334001E-05 -9.61645049E-16 -3.05688690E-05 -2.12334001E-05 2.04604662E-15 2.31759108E-15 -2.74646268E-04 5.72262174E-16 3.05688690E-05 2.12334001E-05 -2.05934010E-15 -3.05688690E-05 2.12334001E-05 Dipole Moment R N= 3 -6.67142830E-17 3.87622608E-16 3.38893120E-15 QEq coupling tensors R N= 36 -2.79239347E-01 -1.52211565E-18 8.02742846E-02 6.80994201E-18 -5.49776083E-16 1.98965062E-01 1.88122530E-01 7.47078212E-19 -2.09260873E-01 2.03931746E-18 -2.35948125E-01 2.11383430E-02 1.88122530E-01 -6.24025235E-17 -2.09260873E-01 3.99382090E-17 2.35948125E-01 2.11383430E-02 -2.79239347E-01 -7.55247147E-18 8.02742846E-02 -1.71503893E-18 -5.71768658E-16 1.98965062E-01 1.88122530E-01 -4.11051806E-17 -2.09260873E-01 2.61344652E-17 2.35948125E-01 2.11383430E-02 1.88122530E-01 -1.03354207E-16 -2.09260873E-01 -6.37010952E-17 -2.35948125E-01 2.11383430E-02 Mulliken Charges R N= 6 -4.25378394E-01 2.12689197E-01 2.12689197E-01 -4.25378394E-01 2.12689197E-01 2.12689197E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 18 Opt point 1 Results for each geome R N= 6 -7.75984942E+01 0.00000000E+00 -7.76008185E+01 0.00000000E+00 -7.76009881E+01 0.00000000E+00 Opt point 1 Geometries R N= 54 -1.59204549E-32 2.62934998E-17 1.28047843E+00 -8.85118772E-32 1.75110940E+00 2.29148191E+00 -2.14449052E-16 -1.75110940E+00 2.29148191E+00 1.56813381E-16 -2.48338105E-16 -1.28047843E+00 2.80625599E-16 1.75110940E+00 -2.29148191E+00 -2.14449052E-16 -1.75110940E+00 -2.29148191E+00 1.49472523E-32 2.80439207E-18 1.23889004E+00 -5.30075344E-32 1.73401227E+00 2.28789202E+00 -2.12355257E-16 -1.73401227E+00 2.28789202E+00 1.51720272E-16 -1.28700863E-16 -1.23889004E+00 2.80185964E-16 1.73401227E+00 -2.28789202E+00 -2.12355257E-16 -1.73401227E+00 -2.28789202E+00 -4.00274477E-31 8.32635631E-17 1.24260847E+00 -5.62301686E-31 1.72258526E+00 2.31460361E+00 -2.10955852E-16 -1.72258526E+00 2.31460361E+00 1.52175648E-16 -9.81377313E-17 -1.24260847E+00 2.83457190E-16 1.72258526E+00 -2.31460361E+00 -2.10955852E-16 -1.72258526E+00 -2.31460361E+00 Opt point 1 Gradient at each geome R N= 54 5.56601978E-16 -4.10144871E-16 5.56359284E-02 -7.22739048E-17 9.91268374E-04 -5.19724936E-03 -9.82809486E-16 -9.91268374E-04 -5.19724936E-03 2.07558917E-15 -2.43944741E-15 -5.56359284E-02 5.26427048E-16 9.91268374E-04 5.19724936E-03 -2.10353480E-15 -9.91268374E-04 5.19724936E-03 4.75217711E-16 -1.79720515E-15 -2.13794177E-03 -6.54562458E-17 7.52848802E-04 -2.68848392E-03 -9.70304596E-16 -7.52848802E-04 -2.68848392E-03 2.07760153E-15 -1.10908173E-16 2.13794177E-03 5.54478347E-16 7.52848802E-04 2.68848392E-03 -2.07153675E-15 -7.52848802E-04 2.68848392E-03 4.69315974E-16 -1.16573214E-15 2.74646268E-04 -6.67248031E-17 3.05688690E-05 -2.12334001E-05 -9.61643754E-16 -3.05688690E-05 -2.12334001E-05 2.04614585E-15 2.31758939E-15 -2.74646268E-04 5.72260879E-16 3.05688690E-05 2.12334001E-05 -2.05935414E-15 -3.05688690E-05 2.12334001E-05 Optimization Number of geometries I N= 1 3