butadiene FOpt RHF 3-21G Number of atoms I 10 Charge I 0 Multiplicity I 1 Number of electrons I 30 Number of alpha electrons I 15 Number of beta electrons I 15 Number of basis functions I 48 Number of independant functions I 48 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 60 59 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 24 Highest angular momentum I 1 Largest degree of contraction I 3 Number of primitive shells I 42 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Virial Ratio R 2.002045077570455E+00 SCF Energy R -1.540594563542960E+02 Total Energy R -1.540594563542960E+02 RMS Force R 1.369021382828807E-04 RMS Density R 9.945894199454411E-09 Atomic numbers I N= 10 6 1 6 1 1 6 1 6 1 1 Nuclear charges R N= 10 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 30 -1.09933837E-05 -1.38616842E+00 -1.11940463E-30 -1.82549307E+00 -2.28144668E+00 -1.24247716E-30 2.06907816E+00 -2.78022484E+00 -2.25126332E-30 3.92072518E+00 -1.94677955E+00 -1.91131048E-30 1.99204857E+00 -4.80516141E+00 -3.30950946E-30 -1.99745013E-16 1.38615898E+00 1.33249442E-30 1.82550977E+00 2.28139195E+00 1.78256068E-30 -2.06907250E+00 2.78023889E+00 2.26713458E-30 -3.92072632E+00 1.94679764E+00 1.80579193E-30 -1.99203212E+00 4.80517040E+00 3.42277259E-30 Int Atom Types I N= 10 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 10 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 Integer atomic weights I N= 10 12 1 12 1 1 12 1 12 1 1 Real atomic weights R N= 10 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 Atom residue info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 10 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 10 0 1 0 1 1 0 1 0 1 1 Nuclear ZEff R N= 10 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 10 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 Nuclear GFac R N= 10 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 30 -3.12395095E-03 -1.45777314E+00 1.41523083E-32 -1.75531761E+00 -2.46689630E+00 -2.65781246E-32 2.21335393E+00 -2.74063161E+00 1.04092781E-31 3.96554759E+00 -1.73150845E+00 1.12387756E-31 2.21118339E+00 -4.76263740E+00 1.17752554E-31 -3.00610880E-16 1.45240342E+00 4.12355273E-33 1.75418877E+00 2.45805442E+00 2.04198641E-32 -2.21137916E+00 2.74403117E+00 -4.78723497E-32 -3.97151194E+00 1.74882026E+00 -6.10403233E-32 -2.19719511E+00 4.76598839E+00 -8.68746060E-32 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= 10 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 10 0 0 0 0 0 0 0 0 0 0 Int Atom Modified Types I N= 10 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 10 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 10 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 Link Distances R N= 40 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 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= 10 3 1 3 1 1 3 1 3 1 1 IBond I N= 30 2 3 6 1 0 0 4 5 1 3 0 0 3 0 0 7 8 1 6 0 0 9 10 6 8 0 0 8 0 0 RBond R N= 30 1.00000000E+00 2.00000000E+00 1.00000000E+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 1.00000000E+00 2.00000000E+00 1.00000000E+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= 24 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Number of primitives per shell I N= 24 3 2 1 2 1 3 2 1 2 1 2 1 3 2 1 2 1 3 2 1 2 1 2 1 Shell to atom map I N= 24 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 Primitive exponents R N= 42 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 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 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= 42 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 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 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= 42 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 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 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= 72 -1.09933837E-05 -1.38616842E+00 -1.11940463E-30 -1.09933837E-05 -1.38616842E+00 -1.11940463E-30 -1.09933837E-05 -1.38616842E+00 -1.11940463E-30 -1.82549307E+00 -2.28144668E+00 -1.24247716E-30 -1.82549307E+00 -2.28144668E+00 -1.24247716E-30 2.06907816E+00 -2.78022484E+00 -2.25126332E-30 2.06907816E+00 -2.78022484E+00 -2.25126332E-30 2.06907816E+00 -2.78022484E+00 -2.25126332E-30 3.92072518E+00 -1.94677955E+00 -1.91131048E-30 3.92072518E+00 -1.94677955E+00 -1.91131048E-30 1.99204857E+00 -4.80516141E+00 -3.30950946E-30 1.99204857E+00 -4.80516141E+00 -3.30950946E-30 -1.99745013E-16 1.38615898E+00 1.33249442E-30 -1.99745013E-16 1.38615898E+00 1.33249442E-30 -1.99745013E-16 1.38615898E+00 1.33249442E-30 1.82550977E+00 2.28139195E+00 1.78256068E-30 1.82550977E+00 2.28139195E+00 1.78256068E-30 -2.06907250E+00 2.78023889E+00 2.26713458E-30 -2.06907250E+00 2.78023889E+00 2.26713458E-30 -2.06907250E+00 2.78023889E+00 2.26713458E-30 -3.92072632E+00 1.94679764E+00 1.80579193E-30 -3.92072632E+00 1.94679764E+00 1.80579193E-30 -1.99203212E+00 4.80517040E+00 3.42277259E-30 -1.99203212E+00 4.80517040E+00 3.42277259E-30 Alpha Orbital Energies R N= 48 -1.11785539E+01 -1.11781302E+01 -1.11664078E+01 -1.11662959E+01 -1.09342210E+00 -1.00734072E+00 -8.21891945E-01 -7.55708262E-01 -6.49717439E-01 -6.40226486E-01 -5.61801640E-01 -5.42441084E-01 -4.84592413E-01 -4.47994001E-01 -3.25171417E-01 1.31849819E-01 2.70603150E-01 2.86294235E-01 3.00001572E-01 3.08831176E-01 3.57895192E-01 3.75686418E-01 4.05738056E-01 5.58823421E-01 5.61422798E-01 6.10824015E-01 8.29601781E-01 9.02592270E-01 9.69587911E-01 9.97904845E-01 1.01828341E+00 1.10878657E+00 1.10924779E+00 1.11349254E+00 1.11506844E+00 1.12975500E+00 1.31581418E+00 1.32298858E+00 1.37710064E+00 1.38045090E+00 1.44399730E+00 1.54380070E+00 1.59015831E+00 1.63021391E+00 1.77477461E+00 1.80110067E+00 1.97262057E+00 2.18624643E+00 Alpha MO coefficients R N= 2304 -6.97752306E-01 -7.14923845E-02 -6.89270536E-04 -8.10744010E-04 0.00000000E+00 7.28053896E-02 6.51441934E-03 1.51542738E-02 0.00000000E+00 4.27032884E-04 -6.74935165E-03 -9.02391978E-03 1.64569677E-03 -9.45884802E-04 6.87661841E-04 0.00000000E+00 -1.81107180E-02 4.58828390E-03 -9.79367263E-03 0.00000000E+00 1.36813296E-03 1.47521856E-03 1.07821282E-04 -1.76638103E-03 6.98459424E-01 7.15612393E-02 -6.90118103E-04 -8.10352207E-04 0.00000000E+00 -7.28501629E-02 6.52816053E-03 1.51469417E-02 0.00000000E+00 -4.29250640E-04 6.75520266E-03 9.02244877E-03 -1.64933100E-03 -9.47244858E-04 6.88913109E-04 0.00000000E+00 1.81356150E-02 4.59743304E-03 -9.80301511E-03 0.00000000E+00 -1.36917573E-03 -1.47612664E-03 -1.08500849E-04 1.76839126E-03 6.98176011E-01 6.80167362E-02 8.76433106E-04 -4.01046142E-04 0.00000000E+00 -4.43207215E-02 -1.39812406E-02 7.26197944E-03 0.00000000E+00 -2.25229451E-03 5.60594557E-03 -1.31823582E-03 -3.54342222E-03 1.33195744E-03 -1.19511401E-03 0.00000000E+00 2.48843230E-02 -9.21117474E-03 9.15955558E-03 0.00000000E+00 -1.04080320E-03 -8.62607329E-04 -6.77455954E-04 1.90858013E-03 6.97468605E-01 6.79442204E-02 -8.75715310E-04 4.01850895E-04 0.00000000E+00 -4.42467590E-02 1.39744849E-02 -7.27750035E-03 0.00000000E+00 -2.25183960E-03 5.59909965E-03 -1.32774493E-03 -3.54179312E-03 -1.33099380E-03 1.19446329E-03 0.00000000E+00 2.48658707E-02 9.20643127E-03 -9.14981766E-03 0.00000000E+00 -1.03942949E-03 -8.61068418E-04 -6.77338783E-04 1.90687184E-03 9.38339737E-03 3.56886496E-03 2.09116037E-03 -1.52023980E-03 0.00000000E+00 -2.15289696E-02 -1.08360448E-02 7.21311792E-03 0.00000000E+00 5.53830565E-04 -1.02953943E-03 -6.97717409E-01 -6.88867612E-02 1.81774389E-04 -3.21789254E-04 0.00000000E+00 5.35281028E-02 -6.40499496E-03 5.91354227E-03 0.00000000E+00 6.54468102E-04 -8.68281259E-03 1.07646121E-03 -7.90287793E-03 -9.38286143E-03 -3.56936733E-03 2.09140378E-03 -1.52038166E-03 0.00000000E+00 2.15321803E-02 -1.08376036E-02 7.21422818E-03 0.00000000E+00 -5.53910596E-04 1.02967194E-03 6.97842971E-01 6.88989826E-02 1.81790789E-04 -3.21786753E-04 0.00000000E+00 -5.35369595E-02 -6.40570907E-03 5.91402598E-03 0.00000000E+00 -6.54655366E-04 8.68441862E-03 -1.07667368E-03 7.90459935E-03 9.36453541E-04 -2.99534472E-03 -1.20515905E-03 5.96839688E-04 0.00000000E+00 1.67609578E-02 6.58388921E-03 -4.92744747E-03 0.00000000E+00 -8.61602795E-04 1.39240852E-04 6.97755091E-01 6.78869147E-02 -1.61107028E-04 -8.07956431E-06 0.00000000E+00 -4.73518692E-02 3.83461178E-03 -1.36000289E-03 0.00000000E+00 -1.29080216E-03 8.93674447E-03 -1.00362069E-03 9.57221184E-03 9.38259741E-04 -2.99474471E-03 1.20478280E-03 -5.96576663E-04 0.00000000E+00 1.67573435E-02 -6.58191391E-03 4.92592562E-03 0.00000000E+00 -8.61518855E-04 1.39127486E-04 6.97629517E-01 6.78745181E-02 1.61072174E-04 8.13232566E-06 0.00000000E+00 -4.73422435E-02 -3.83333000E-03 1.35910831E-03 0.00000000E+00 -1.29064642E-03 8.93523827E-03 -1.00347225E-03 9.57078765E-03 -1.40858059E-01 1.54475951E-01 4.28597807E-02 1.99755356E-02 0.00000000E+00 2.97735442E-01 3.00732135E-02 2.99492422E-03 0.00000000E+00 6.43898526E-02 9.62310841E-03 -9.60971302E-02 1.08600364E-01 -5.98290100E-02 4.96450085E-02 0.00000000E+00 1.75212734E-01 -1.21483093E-03 -6.98276807E-03 0.00000000E+00 4.36504423E-02 3.70123443E-03 3.84378744E-02 -7.11352424E-03 -1.40857372E-01 1.54475389E-01 -4.28581294E-02 -1.99760390E-02 0.00000000E+00 2.97733040E-01 -3.00716250E-02 -2.99458366E-03 0.00000000E+00 6.43897215E-02 9.62282672E-03 -9.60959374E-02 1.08599053E-01 5.98279488E-02 -4.96451617E-02 0.00000000E+00 1.75211157E-01 1.21473330E-03 6.98244496E-03 0.00000000E+00 4.36497651E-02 3.70093099E-03 3.84375404E-02 -7.11359446E-03 9.29624425E-02 -1.00076977E-01 -9.03676668E-02 9.60706853E-02 0.00000000E+00 -2.26895173E-01 -1.71281136E-02 -2.64302832E-05 0.00000000E+00 -4.08115001E-02 -3.14901452E-03 1.34683343E-01 -1.45641176E-01 6.41616451E-02 -3.75121466E-02 0.00000000E+00 -3.17797207E-01 1.81768336E-02 -5.36862037E-03 0.00000000E+00 -6.59720258E-02 -8.84199129E-03 -6.85615593E-02 -8.40468344E-03 -9.29634878E-02 1.00078204E-01 -9.03681582E-02 9.60715110E-02 0.00000000E+00 2.26896938E-01 -1.71277744E-02 -2.66905936E-05 0.00000000E+00 4.08106818E-02 3.14851553E-03 -1.34684705E-01 1.45642761E-01 6.41619031E-02 -3.75134627E-02 0.00000000E+00 3.17800744E-01 1.81767670E-02 -5.36914374E-03 0.00000000E+00 6.59725198E-02 8.84205948E-03 6.85624345E-02 8.40461229E-03 7.78881509E-02 -8.07419604E-02 7.72207501E-02 -1.37062026E-01 0.00000000E+00 -2.44681918E-01 2.17218866E-02 -5.12004668E-02 0.00000000E+00 -6.24174797E-02 -2.33112530E-02 -1.14322412E-01 1.18204715E-01 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2.58993298E-03 -2.57438066E-03 6.78866672E-03 -4.39354606E-03 -2.69303917E-33 -1.14031971E-02 6.92755161E-03 -9.78015039E-03 -5.22205223E-33 -9.31408863E-04 -2.86129455E-03 3.07897754E-03 4.82090112E-03 1.10009765E-02 -1.30627641E-02 1.92246200E-02 -2.54287651E-02 -1.36920365E-32 -6.08431886E-02 6.51194856E-03 -4.66500850E-02 -2.24035072E-32 -1.87850930E-02 -1.69748768E-02 -6.25714971E-02 5.97412897E-02 7.21170393E-03 2.06587474E-01 9.58090912E-32 1.83093745E-01 3.10368558E-02 1.67275344E-01 7.51982397E-32 -2.77971378E-02 -4.18729421E-02 1.86074851E-01 -8.70497164E-03 7.88563317E-03 -1.14002061E-02 3.02653477E-02 1.52122854E-32 4.19795779E-02 -9.28038216E-03 2.95210768E-02 1.46645151E-32 4.81569266E-03 3.43462146E-04 7.26600091E-03 -5.55540863E-03 1.02220281E-02 -9.87090766E-03 -5.57549519E-33 -1.53580619E-02 6.79943144E-03 -1.23630125E-02 -6.41632279E-33 -2.28339129E-03 -2.06926542E-03 4.82093868E-03 7.80739926E-03 2.53657190E-02 -2.23106523E-02 4.18837354E-02 -4.39558797E-02 -2.44848199E-32 -6.36264307E-02 1.74474743E-02 -4.46747854E-02 -2.25134072E-32 -1.31661102E-02 -8.96431702E-03 7.48839573E-03 1.69631629E-02 -5.90553347E-03 1.70357791E-01 8.01259216E-32 6.88520838E-02 2.12464896E-02 1.33816369E-01 6.04950615E-32 -3.83075403E-02 -3.54988003E-02 1.30686287E-01 1.01675354E-01 Cartesian Gradient R N= 30 4.11687843E-04 5.79498876E-06 -1.02851433E-21 -1.74026445E-04 -7.24365728E-05 4.67762464E-21 -2.47475777E-04 -8.11299170E-06 8.98920969E-22 6.26865145E-05 4.10038763E-05 -2.58891576E-21 -9.53365764E-06 8.26573132E-05 -4.99529688E-21 -4.14466018E-04 -5.07866043E-06 9.89657890E-22 1.76783345E-04 7.08314670E-05 -4.58485236E-21 2.49169579E-04 1.18740563E-05 -1.12971623E-21 -6.39616729E-05 -4.22274796E-05 2.66519249E-21 9.13628764E-06 -8.43059970E-05 5.09589958E-21 Dipole Moment R N= 3 1.72774063E-06 -3.94475023E-06 -7.06394609E-30 QEq coupling tensors R N= 60 1.75814678E-01 -6.73257126E-02 9.90370108E-02 2.19300716E-31 -8.97391654E-32 -2.74851689E-01 -2.51936712E-01 -2.01500355E-01 6.16070826E-02 6.72976148E-32 -3.21916749E-33 1.90329629E-01 1.40047254E-01 -5.33111139E-02 1.16601349E-01 4.06765051E-31 -2.35336485E-31 -2.56648603E-01 -2.67929836E-01 -1.94230777E-01 7.78866637E-02 -7.22185419E-31 -3.33169666E-31 1.90043172E-01 1.67362353E-01 -1.90499811E-02 -3.58337456E-01 2.23998806E-32 3.11566633E-31 1.90975103E-01 1.75812122E-01 -6.73277252E-02 9.90379116E-02 -2.54212857E-31 2.47931237E-31 -2.74850034E-01 -2.51942597E-01 -2.01490032E-01 6.16152256E-02 -8.13913157E-32 -5.09907214E-32 1.90327371E-01 1.40043737E-01 -5.33109345E-02 1.16602901E-01 -2.72723375E-31 1.61443852E-31 -2.56646638E-01 -2.67928047E-01 -1.94226939E-01 7.78869821E-02 4.73384370E-31 1.97599779E-31 1.90041065E-01 1.67364576E-01 -1.90531735E-02 -3.58341840E-01 -3.01139627E-32 -1.08010076E-30 1.90977264E-01 Mulliken Charges R N= 10 -2.46730502E-01 2.30628075E-01 -4.11895082E-01 2.10945745E-01 2.17050856E-01 -2.46726965E-01 2.30627392E-01 -4.11897031E-01 2.10945523E-01 2.17051989E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 30 Opt point 1 Results for each geome R N= 8 -1.54051586E+02 0.00000000E+00 -1.54059157E+02 0.00000000E+00 -1.54059439E+02 0.00000000E+00 -1.54059456E+02 0.00000000E+00 Opt point 1 Geometries R N= 120 -3.12395095E-03 -1.45777314E+00 1.41523083E-32 -1.75531761E+00 -2.46689630E+00 -2.65781246E-32 2.21335393E+00 -2.74063161E+00 1.04092781E-31 3.96554759E+00 -1.73150845E+00 1.12387756E-31 2.21118339E+00 -4.76263740E+00 1.17752554E-31 -3.00610880E-16 1.45240342E+00 4.12355273E-33 1.75418877E+00 2.45805442E+00 2.04198641E-32 -2.21137916E+00 2.74403117E+00 -4.78723497E-32 -3.97151194E+00 1.74882026E+00 -6.10403233E-32 -2.19719511E+00 4.76598839E+00 -8.68746060E-32 -1.20227150E-03 -1.38928952E+00 5.29635010E-32 -1.81627275E+00 -2.28935952E+00 -3.78201200E-31 2.08973425E+00 -2.74113071E+00 -9.39550290E-33 3.90976746E+00 -1.84964502E+00 4.88353525E-31 2.02905363E+00 -4.76619497E+00 -2.81483040E-31 2.35426812E-16 1.38782373E+00 2.35941020E-31 1.81581754E+00 2.28663181E+00 5.31960722E-31 -2.08895905E+00 2.74209842E+00 -1.72061894E-31 -3.91074894E+00 1.85432742E+00 -4.41517258E-31 -2.02505451E+00 4.76722877E+00 -3.39976977E-31 -1.30187599E-04 -1.38692995E+00 -5.12109120E-31 -1.82972275E+00 -2.27108070E+00 -3.44596317E-31 2.06567221E+00 -2.78980259E+00 -1.45312397E-30 3.91752764E+00 -1.95844137E+00 -1.34248596E-30 1.98368547E+00 -4.81486967E+00 -1.53626473E-30 1.55239877E-16 1.38675017E+00 3.17202257E-31 1.82977102E+00 2.27063428E+00 1.97567546E-31 -2.06559565E+00 2.78994690E+00 1.21274196E-30 -3.91761804E+00 1.95894062E+00 1.07693029E-30 -1.98332161E+00 4.81502973E+00 1.36761968E-30 -1.09933837E-05 -1.38616842E+00 -1.11940463E-30 -1.82549307E+00 -2.28144668E+00 -1.24247716E-30 2.06907816E+00 -2.78022484E+00 -2.25126332E-30 3.92072518E+00 -1.94677955E+00 -1.91131048E-30 1.99204857E+00 -4.80516141E+00 -3.30950946E-30 -1.99745013E-16 1.38615898E+00 1.33249442E-30 1.82550977E+00 2.28139195E+00 1.78256068E-30 -2.06907250E+00 2.78023889E+00 2.26713458E-30 -3.92072632E+00 1.94679764E+00 1.80579193E-30 -1.99203212E+00 4.80517040E+00 3.42277259E-30 Opt point 1 Gradient at each geome R N= 120 -5.71927837E-02 -1.90854474E-02 -4.65044556E-31 4.59146238E-03 -4.89192288E-03 -2.71675300E-31 4.52959079E-02 -2.06930626E-02 3.54014387E-31 -3.96115796E-03 3.28881126E-03 3.09689948E-33 -5.04707416E-03 1.53902645E-03 5.11822837E-32 5.73011169E-02 1.88023767E-02 4.74458646E-31 -4.62660352E-03 4.89433391E-03 1.10898504E-31 -4.51236418E-02 2.07539078E-02 1.55845303E-32 3.71670611E-03 -2.97511106E-03 -3.50271769E-32 5.04606791E-03 -1.63291214E-03 -2.36959786E-31 -3.40384617E-03 -6.22445600E-03 1.97055440E-31 1.77990185E-03 1.30486568E-03 -3.34573108E-30 1.74169605E-03 3.44541720E-03 -5.92963853E-31 -2.11777975E-03 1.73501560E-03 3.64640791E-30 -2.57296845E-03 2.95515207E-04 -1.93282570E-30 3.18575951E-03 6.26400379E-03 3.48032730E-30 -1.75660265E-03 -1.29507857E-03 1.91671371E-30 -1.52940476E-03 -3.61601155E-03 -7.21618642E-31 2.10242296E-03 -1.66319512E-03 -1.44510974E-30 2.57082141E-03 -2.46076250E-04 -1.20216275E-30 6.61809599E-04 2.03889267E-04 3.82170319E-30 5.58332138E-05 7.77610595E-04 1.54841326E-30 1.21049220E-03 -1.47815948E-03 -2.68641137E-30 -3.10202991E-04 1.41276721E-04 1.34107540E-30 8.89871701E-05 -1.48852879E-04 7.19833820E-31 -6.72276367E-04 -2.19595352E-04 -5.13617850E-30 -3.76122482E-05 -7.80191875E-04 -1.16811387E-30 -1.20903384E-03 1.48092293E-03 3.27013153E-30 3.05750019E-04 -1.36731959E-04 -1.55010203E-30 -9.37467591E-05 1.59832034E-04 -1.60648094E-31 4.11687843E-04 5.79498876E-06 -2.30998017E-30 -1.74026445E-04 -7.24365728E-05 3.05609254E-31 -2.47475777E-04 -8.11299170E-06 1.71064301E-30 6.26865145E-05 4.10038763E-05 2.96341000E-30 -9.53365764E-06 8.26573132E-05 -5.44118223E-30 -4.14466018E-04 -5.07866043E-06 -1.52791191E-30 1.76783345E-04 7.08314670E-05 2.47879013E-30 2.49169579E-04 1.18740563E-05 -5.93097946E-31 -6.39616729E-05 -4.22274796E-05 -3.86686661E-30 9.13628764E-06 -8.43059970E-05 6.28060820E-30 Optimization Number of geometries I N= 1 4