[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