[Molden Format] [Molpro variables] _NUMVAR= 901.0000000000000 _AVOGAD= 0.6022136736000000E+24 _BOLTZ= 0.1380658000000000E-22 _CLIGHT= 29979245800.00000 _EV= 0.3674932379085202E-01 _ENULL= 0.8854187817000000E-11 _KJOULE= 0.3808798324128737E-03 _KJOULE/MOL= 0.3808798324128737E-03 _CM= 0.4556335267302901E-05 _CM-1= 0.4556335267302901E-05 _DEB2SI= 0.3335641000000000E-29 _AMU2AU= 1822.888390000000 _KCAL= 0.1593601117815568E-02 _KCAL/MOL= 0.1593601117815568E-02 _KELVIN= 0.3166811411060229E-05 _JOULE= 0.4359748200000000E-17 _HERTZ= 0.1519829846004524E-15 _HZ= 0.1519829846004524E-15 _JPCAL= 4.184000000000000 _PLANCK= 0.6626075540000000E-33 _TOA= 0.5291772109200000 _TOANG= 0.5291772109200000 _TORAD= 0.1745329251994330E-01 _TOCM= 219474.6306700000 _TODEBYE= 2.541580000000000 _TOE= 0.4803242000000000E-09 _TOEV= 27.21138505000000 _TOHERTZ= 6579683920729000. _TOHZ= 6579683920729000. _TOK= 315775.0400000000 _TOKCAL= 627.5096000000000 _TOKELVIN= 315775.0400000000 _TOKJ= 2625.500000000000 _TOKJOULE= 2625.500000000000 _TOKG= 0.1660565586000000E-26 _ANG= 1.889726124565062 _ANGSTROM= 1.889726124565062 _RPAREF= 0.000000000000000 _RPADISS= 0.000000000000000 _IGNORE_UNDEF= 2.000000000000000 _STRICTCHECK= 0.000000000000000 _SEW_ONEEL= 0.000000000000000 _CPPDONE=FALSE _DKROLL_DONE= 0.000000000000000 _FOCKDONE=TRUE _GRADONE=FALSE _HESSDONE=FALSE _INTDONE=TRUE _SCFDONE=TRUE _MODUL_BLOCK=FALSE _MODUL_CUDA=FALSE _MODUL_SLATER=FALSE _MODUL_MRCC=FALSE _MODUL_NBO6=FALSE _MODUL_NECI=TRUE _MODUL_AIMS=TRUE _MRCC_EXEC= _FITC_AO_SAVED=FALSE _FITC_MO_SAVED=FALSE _SHARED_FS=TRUE _LSTYP=SEWARD _INTYP=INTS _GEOMTYP=ZMAT _GRADTYP=ALASKA _DIRECT=FALSE _DKHO= -1.000000000000000 _SYNCM= 0.000000000000000 _BASIS=STO-3G _ZORIENT= 1.000000000000000 _NELEC= 10.00000000000000 !SPIN= 0.000000000000000 _QSDSTEP= 0.000000000000000 _QSDIRC= 0.000000000000000 _PROGRAM=RHF-SCF _CPUSTEP= 0.7999999999999996E-01 _SYSSTEP= 0.2000000000000002E-01 _WALLSTEP= 0.2400000000000000 !DFSCF= 0.000000000000000 !SCSGRD= 0.000000000000000 _BASINP= 610.0000000000000 _CARTESIAN=TRUE _CPUTOT= 0.4600000000000000 _CPUSORT= 0.5999999999999994E-01 _SYSSORT= 0.4000000000000001E-01 _WALLSORT= 0.1299999989569187 _DFTEXFAC= 1.000000000000000 _DMX= 0.000000000000000 _DMY= 0.000000000000000 _DMZ= 0.3463895836830488E-13 _DMX_SCF= 0.000000000000000 _DMY_SCF= 0.000000000000000 _DMZ_SCF= 0.3463895836830488E-13 _EHOMO=-0.5203622400598049 _ELUMO= 0.7189227469585062 _EIGS= -11.02971525025247 _ENERGY= -39.72686329830683 _ENERGY_METHOD=RHF _ENERGY_BASIS=STO-3G _GEOMETRY_METHOD= _GEOMETRY_BASIS= _ENUC= 13.51791051748447 _GRADEXFAC= 9999.000000000000 _GRADMETHOD= 1.000000000000000 _NMRMETHOD= 0.000000000000000 _NMRMAGNET= 0.000000000000000 !GRID_FREEZE= -1.000000000000000 _ITERATIONS= 7.000000000000000 _LASTNELEC= 10.00000000000000 _LASTSPIN= 0.000000000000000 _LASTSYM= 1.000000000000000 _MPP_PROG= 1.000000000000000 _RS2PHASE= 0.000000000000000 _NPROC_MPP= 23.00000000000000 _NPROC_MPPX= 23.00000000000000 _NPROC_SMP= 1.000000000000000 _NUMSTEP= 0.000000000000000 _ORBITAL= 2100.200000000000 _PI= 3.141592653589793 _SEIG_MIN= 0.2169845216304159 _SEWPROP=TRUE _STATUS= 1.000000000000000 _SYSTOT= 0.1800000000000000 _VERSION= 2015001.000000000 _WALLTOT= 1.580000000000000 _DATE=11-Oct-17 _LASTORB=RHF _MACHINE= 64 bit mpp version _OUTPUT=/scratch2/scratchdirs/lucchese/Molpro15545/molpro.xml _PGROUP=C2v _TIME=11:38:34 _LIBMOL=/global/common/sw/cray/cnl6/ivybridge/molpro/2015/intel/16.0.3.210/7qmpf6o/molprop_2015_1_none_x86_64_i8/lib/ _VIGRDC= 0.000000000000000 !VIBCNT= 0.000000000000000 !RGHFCNT= 0.000000000000000 !SURFREC= 0.000000000000000 !ROTREC= 0.000000000000000 !POLYREC= 0.000000000000000 !DIPREC= 0.000000000000000 !DIP4DREC= 0.000000000000000 !DIPROT= 0.000000000000000 !DIP4DROT= 0.000000000000000 !PTREC= 0.000000000000000 !PT4DREC= 0.000000000000000 !VSCFREC= 0.000000000000000 !VCIREC= 0.000000000000000 !PVCIREC= 0.000000000000000 !VMP2REC= 0.000000000000000 !VMCSCFREC= 0.000000000000000 !VMRCIREC= 0.000000000000000 !VIBSTATEREC= 0.000000000000000 !VIBSTATECNT= 0.000000000000000 !VIBINFO= 0.000000000000000 !GAREC= 0.000000000000000 !SCFORB= 21002.00000000000 !NEWMOL= -1.000000000000000 !NEWSYM= -1.000000000000000 _SLFILES=slscratch _NGSSTO= 9.000000000000000 _SIN=SIN _COS=COS _TAN=TAN _ACOS=ACOS _ASIN=ASIN _ATAN=ATAN _COSH=COSH _SINH=SINH _TANH=TANH _ABS=ABS _MOD=MOD _ERF=ERF _REFC=REFC _ERFC=ERFC _HYPOT=HYPOT _J0=J0 _J1=J1 _JN=JN _GAMMA=GAMMA _LGAMMA=LGAMMA _Y0=Y0 _Y1=Y1 _YN=YN _EXP=EXP _LOG=LOG _LOG10=LOG10 _SQRT=SQRT _INT=INT _NINT=NINT _MAX=MAX _MIN=MIN _COSMO= 0.000000000000000 _COSMOIT= 0.000000000000000 _COSMOES= 0.000000000000000 _COSMOEDS= 0.000000000000000 _COSMOEC= 0.000000000000000 _COSMOEDCORR= 0.000000000000000 _FEPSI= 1.000000000000000 _SL_IsMM= 0.000000000000000 _SL_NSYM= 4.000000000000000 _SL_System_BitSw= 0.000000000000000 _SL_Unique_atoms= 0.000000000000000 _SL_GRAD= 0.000000000000000 _SL_MAXUPD_Hess= 5.000000000000000 _SL_N_PRINT_COD= 5.000000000000000 _SL_PRINT_CODES= 0.000000000000000 _SL_BasType= 0.000000000000000 _SL_Energy_Pred= 0.000000000000000 _SL_New_Coords= 0.000000000000000 _SL_Total_Nuclea= 0.000000000000000 _SL_Highest_Mltp= 0.000000000000000 _SL_Ref_Geom= 0.000000000000000 _SL_Symmetry_ope= 1.000000000000000 _SL_agrad= 0.000000000000000 _SL_GrdMax= 0.000000000000000 _SL_GrdNorm= 0.000000000000000 _SL_GrdRMS= 0.000000000000000 _SL_Hss_Q= 0.000000000000000 _SL_Hss_X= 0.000000000000000 _SL_BMxOld= 0.000000000000000 _SL_KtB= 0.000000000000000 _SL_TROld= 0.000000000000000 _SL_No_of_Intern= 0.000000000000000 _SL_Hess= 0.000000000000000 _SL_K= 0.000000000000000 !LATTICE= -1.000000000000000 !NEWLATTICE= 0.000000000000000 !LATGRAD_VAR=FALSE !SEW_LATTICE= 1.000000000000000 !LOCAL= 0.000000000000000 !SAVEDOM= -1.000000000000000 !RESTDOM= -1.000000000000000 !SAVEDOM_HF= -1.000000000000000 !RESTDOM_HF= -1.000000000000000 !HESSREC= 0.000000000000000 !FREQREC= 0.000000000000000 !NMODREC= 0.000000000000000 !GTASKS= 0.000000000000000 !HTASKS= 0.000000000000000 !SAVEDOM_EOM= -1.000000000000000 !RESTDOM_EOM= -1.000000000000000 !GRADSTATE= -1.000000000000000 !THRCHG= 0.1000000000000000 !DEBUG= -1.000000000000000 !CFIT_CPHF= 0.000000000000000 !RDOMAUX_CPHF= 3.000000000000000 !THRAO_CPHF= 0.1000000000000000E-09 !THRMO_CPHF= 0.1000000000000000E-08 !THROV_CPHF= 0.1000000000000000E-11 !THRSW_CPHF= 0.1000000000000000E-09 !THRPROD_CPHF= 0.1000000000000000E-08 !THRAOPR_CPHF= 0.1000000000000000E-11 !CFIT_SCFGRD= 0.000000000000000 !RDOMAUX_SCFGRD= 5.000000000000000 !THRAO_SCFGRD= 0.1000000000000000E-09 !THRMO_SCFGRD= 0.1000000000000000E-08 !THROV_SCFGRD= 0.1000000000000000E-11 !THRSW_SCFGRD= 0.1000000000000000E-09 !THRPROD_SCFGRD= 0.1000000000000000E-08 !THRAOPR_SCFGRD= 0.1000000000000000E-11 !LOCFIT_SCF= 0.000000000000000 !LOCFIT_MP2= -1.000000000000000 _RIDOM= 0.000000000000000 !CC2_METHOD= 0.000000000000000 _BASIS2006=FALSE _SVDDEL= -1.000000000000000 _SVDDELA= -1.000000000000000 _SVDDELP= -1.000000000000000 _SVDDELF= -1.000000000000000 _SVDDELS= -1.000000000000000 _SVDDEL_ABS= -1.000000000000000 _SVDDELA_ABS= -1.000000000000000 _SVDDELP_ABS= -1.000000000000000 _SVDDELF_ABS= -1.000000000000000 _SVDDELS_ABS= -1.000000000000000 _MAXBASIS= 0.000000000000000 !OPT_CONICAL= 0.000000000000000 !CLEARSP_JGRID= 0.000000000000000 _GRDHYBR= 0.000000000000000 _STATEGRAD= 1.000000000000000 _4EXT_NDISKS= 1.000000000000000 !ZMP= 0.000000000000000 _MAXIT_ZMP= 500.0000000000000 _MAXDIS_ZMP= 100.0000000000000 _ACCU_ZMP= 14.00000000000000 _SHIFTA_ZMP= -100.0000000000000 !EMBEDFLAG= 1.000000000000000 !EMBED=FALSE !EMBED_F12=FALSE !EMBEDNUC= 0.000000000000000 _EMBEDENERGY= 0.000000000000000 _KSPACETIME= 0.000000000000000 _RSPACETIME= 0.000000000000000 !EMBED_DFC=FALSE !NUM_VOIDS= 0.000000000000000 _IBODY= 0.000000000000000 _EMBE_TOTAL= 0.000000000000000 _EMBE_HF= 0.000000000000000 _EMBE_CORR= 0.000000000000000 !EMBED_PROJ=FALSE !EMBED_TRUNC= 0.000000000000000 !EMB_PROJ_ZMU= 1000000.000000000 !CORRECTION= 0.000000000000000 !CORRECTION_HF= 0.000000000000000 !EMBED_ENERGY= 0.000000000000000 !EMBED_NAXC=FALSE !EMBED_AORB= 0.000000000000000 !EMBED_NACORR= 0.000000000000000 !EMBED_MP2=FALSE !EMBED_TRUNC_PERTURBATION=FALSE !EMBED_FROZEN= 0.000000000000000 _CHANGE_BASIS=FALSE _RESTORE_BASIS=FALSE _FIX_EMBED_GUESS=FALSE !EDFT= 0.000000000000000 _IFASTLATGRAD= 0.000000000000000 _SINDEX= 0.000000000000000 _AVDOM_OSV= 0.000000000000000 _AVDOM_PNO= 0.000000000000000 _AVDOM_PAO= 0.000000000000000 _AVDOM_LMO= 0.000000000000000 _CC2OSV_FLAG= 0.000000000000000 _TMADC2_FLAG=FALSE _PROPADC2_FLAG=FALSE _LEN_VirQ= 0.000000000000000 _GRDCC2LR_FLAG=FALSE _GRDADC2_FLAG=FALSE RCH= 1.083346000000000 TANG= 109.4712206344910 GX1= 0.1456905322775114E-16 GY1= 0.000000000000000 GZ1= 0.3392655015665218E-14 GX2= 1.671554040325924 GY2= 0.000000000000000 GZ2= 1.181967197034229 GX3= -1.671554040325924 GY3= 0.000000000000000 GZ3= 1.181967197034229 GX4=-0.2220446049250313E-15 GY4= -1.671554040325905 GZ4= -1.181967197034249 GX5=-0.2220446049250313E-15 GY5= 1.671554040325905 GZ5= -1.181967197034249 [Atoms] Angs C 1 6 0.0000000000 0.0000000000 0.0000000000 H 2 1 0.8845483050 0.0000000000 0.6254701047 H 3 1 -0.8845483050 0.0000000000 0.6254701047 H 4 1 0.0000000000 -0.8845483050 -0.6254701047 H 5 1 0.0000000000 0.8845483050 -0.6254701047 [GTO] 1 0 s 3 1.00 0.7161683700D+02 0.1543289700D+00 0.1304509600D+02 0.5353281400D+00 0.3530512200D+01 0.4446345400D+00 s 3 1.00 0.2941249400D+01 -0.9996723008D-01 0.6834831000D+00 0.3995128303D+00 0.2222899000D+00 0.7001154705D+00 p 3 1.00 0.2941249400D+01 0.1559162721D+00 0.6834831000D+00 0.6076837282D+00 0.2222899000D+00 0.3919573953D+00 2 0 s 3 1.00 0.3425250900D+01 0.1543289707D+00 0.6239137300D+00 0.5353281424D+00 0.1688554000D+00 0.4446345420D+00 3 0 s 3 1.00 0.3425250900D+01 0.1543289707D+00 0.6239137300D+00 0.5353281424D+00 0.1688554000D+00 0.4446345420D+00 4 0 s 3 1.00 0.3425250900D+01 0.1543289707D+00 0.6239137300D+00 0.5353281424D+00 0.1688554000D+00 0.4446345420D+00 5 0 s 3 1.00 0.3425250900D+01 0.1543289707D+00 0.6239137300D+00 0.5353281424D+00 0.1688554000D+00 0.4446345420D+00 [MO] Sym= 1.1 Ene= -11.0297 Spin= Alpha Occup= 2.000000 1 0.99192706451083 2 0.038339798694256 3 0.0 4 0.0 5 -0.000000000000000 6 -0.007002998053004 7 -0.007002998053004 8 -0.007002998053004 9 -0.007002998053004 Sym= 2.1 Ene= -0.9119 Spin= Alpha Occup= 2.000000 1 -0.22141778668418 2 0.62767985595248 3 0.0 4 0.0 5 -0.000000000000014 6 0.18057684392476 7 0.18057684392476 8 0.18057684392477 9 0.18057684392477 Sym= 3.1 Ene= -0.5204 Spin= Alpha Occup= 2.000000 1 -0.000000000000013 2 0.000000000000069 3 0.0 4 0.0 5 0.57192437380288 6 0.30085481034652 7 0.30085481034652 8 -0.30085481034656 9 -0.30085481034656 Sym= 1.2 Ene= -0.5204 Spin= Alpha Occup= 2.000000 1 0.0 2 0.0 3 0.57192437384167 4 0.0 5 0.0 6 0.42547295306679 7 -0.42547295306679 8 0.0 9 0.0 Sym= 1.3 Ene= -0.5204 Spin= Alpha Occup= 2.000000 1 0.0 2 0.0 3 0.0 4 0.57192437384169 5 0.0 6 0.0 7 0.0 8 -0.42547295306678 9 0.42547295306678 Sym= 2.3 Ene= 0.7189 Spin= Alpha Occup= 0.000000 1 0.0 2 0.0 3 0.0 4 1.10612359842287 5 0.0 6 0.0 7 0.0 8 0.86918315289932 9 -0.86918315289932 Sym= 2.2 Ene= 0.7189 Spin= Alpha Occup= 0.000000 1 0.0 2 0.0 3 -1.10612359842289 4 0.0 5 0.0 6 0.86918315289932 7 -0.86918315289932 8 0.0 9 0.0 Sym= 4.1 Ene= 0.7189 Spin= Alpha Occup= 0.000000 1 -0.000000000000230 2 0.000000000001483 3 0.0 4 0.0 5 1.10612359844295 6 -0.61460530149827 7 -0.61460530149827 8 0.61460530149706 9 0.61460530149706 Sym= 5.1 Ene= 0.7605 Spin= Alpha Occup= 0.000000 1 -0.25228865678599 2 1.63193433715057 3 0.0 4 0.0 5 -0.000000000001032 6 -0.66749460894785 7 -0.66749460894785 8 -0.66749460894895 9 -0.66749460894895