[Molden Format] [Molpro variables] _NUMVAR= 806.0000000000000 _AVOGAD= 0.6022136736000000E+24 _BOLTZ= 0.1380658000000000E-22 _CLIGHT= 29979245800.00000 _EV2006= 0.3674930886769165E-01 _EV= 0.3674932534394180E-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 _KELVIN2006= 0.3166828861084835E-05 _KELVIN= 0.3166814820820034E-05 _JOULE= 0.4359748200000000E-17 _HERTZ2006= 0.1519829850815779E-15 _HERTZ= 0.1519829846011223E-15 _HZ2006= 0.1519829850815779E-15 _HZ= 0.1519829846011223E-15 _JPCAL= 4.184000000000000 _PLANCK= 0.6626075540000000E-33 _TOA2006= 0.5291772490000000 _TOA= 0.5291772090000000 _TOANG2006= 0.5291772490000000 _TOANG= 0.5291772090000000 _TORAD= 0.1745329251994330E-01 _TOCM= 219474.6306700000 _TODEBYE= 2.541580000000000 _TOEV2006= 27.21139610000000 _TOE= 0.4803242000000000E-09 _TOEV= 27.21138390000000 _TOHERTZ2006= 6579683899900000. _TOHERTZ= 6579683920700000. _TOHZ2006= 6579683899900000. _TOHZ= 6579683920700000. _TOK2006= 315773.3000000000 _TOK= 315774.7000000000 _TOKCAL= 627.5096000000000 _TOKELVIN2006= 315773.3000000000 _TOKELVIN= 315774.7000000000 _TOKJ= 2625.500000000000 _TOKJOULE= 2625.500000000000 _TOKG= 0.1660565586000000E-26 _ANG2006= 1.889725988578923 _ANG= 1.889726131421507 _ANGSTROM2006= 1.889725988578923 _ANGSTROM= 1.889726131421507 _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_CUDA=FALSE _MODUL_SLATER=FALSE _MODUL_MRCC=FALSE _MODUL_NBO6=FALSE _MODUL_NECI=TRUE _MRCC_EXEC= _FITC_AO_SAVED=FALSE _FITC_MO_SAVED=FALSE _SHARED_FS=TRUE _LSTYP=SEWARD _INTYP=INTS _GEOMTYP=ZMAT _GRADTYP=ALASKA _DIRECT=FALSE _DKROLL=FALSE _DKHO= -1.000000000000000 _DKHP= -1.000000000000000 _SYNCM= 0.000000000000000 _DFTNAME= 0.000000000000000 _DFTFUNC= 0.000000000000000 _BASIS=AVTZ _BASISSETS= _ZSIGNX= _ZSIGNY= _ZSIGNZ= _ZCENTRE= _ZSYMEL= _ZPLANE= _ZUNIT= _ZORIENT= 1.000000000000000 _CHARGE= 1.000000000000000 _SCFCHARGE= 1.000000000000000 _MCCHARGE= 1.000000000000000 _CICHARGE= 1.000000000000000 _CCCHARGE= 1.000000000000000 _NELEC= 66.00000000000000 !NELEC= 66.00000000000000 _SCFNELEC= 66.00000000000000 _MCNELEC= 66.00000000000000 _CINELEC= 66.00000000000000 _CCNELEC= 66.00000000000000 _SPIN= 66.00000000000000 !SPIN= 0.000000000000000 _SCFSPIN= 0.000000000000000 _MCSPIN= 0.000000000000000 _CISPIN= 0.000000000000000 _CCSPIN= 0.000000000000000 _STATE= 0.000000000000000 _SCFSTATE= 0.000000000000000 _MCSTATE= 0.000000000000000 _CISTATE= 0.000000000000000 _SYMMETRY= 0.000000000000000 !SYMMETRY= 0.000000000000000 _SCFSYMMETRY= 0.000000000000000 _MCSYMMETRY= 0.000000000000000 _CISYMMETRY= 0.000000000000000 _CCSYMMETRY= 0.000000000000000 _SCFSYMM= 0.000000000000000 _MCSYMM= 0.000000000000000 _CISYMM= 0.000000000000000 _CCSYMM= 0.000000000000000 _SCFSYM= 0.000000000000000 _MCSYM= 0.000000000000000 _CISYM= 0.000000000000000 _CCSYM= 0.000000000000000 _WEIGHT= 0.000000000000000 _MCWEIGHT= 0.000000000000000 _LQUANT= 0.000000000000000 _MCLQUANT= 0.000000000000000 _OPTCONV= 0.000000000000000 _QSDSTEP= 0.000000000000000 _QSDIRC= 0.000000000000000 _PROGRAM=RHF-SCF _CPUSTEP= 44.48000000000002 _SYSSTEP= 6.279999999999998 _WALLSTEP= 137.0600000000000 !PERT= 137.0600000000000 !DFMP2= 137.0600000000000 !DFSCF= 0.000000000000000 !DFHFENERG= 0.000000000000000 !SCSGRD= 0.000000000000000 _ATCHARGE= 0.000000000000000 _BASINP= 610.0000000000000 _CARTESIAN=TRUE _CFIT=TRUE _CFIT_FRED=TRUE _CFIT_FRED_THR=TRUE _CHII2=TRUE _CHIRS=TRUE _COEFF=TRUE _CPU2IDX_CFIT=TRUE _CPU3IDX_CFIT=TRUE _CPUASMBL_CFIT=TRUE _CPUBLAS1=TRUE _CPUBLAS2=TRUE _CPUBLAS3=TRUE _CPUINT_DTRAF=TRUE _CPUSOLVE_CFIT=TRUE _CPUTOT= 246.2900000000000 _CPUTR1_CFIT= 246.2900000000000 _CPUTR2_CFIT= 246.2900000000000 _CPUINV_CFIT= 246.2900000000000 _CPUFIT_CFIT= 246.2900000000000 _CPUTRANS_CFIT= 246.2900000000000 _CPUSCREEN_CFIT= 246.2900000000000 _CPUTRANS_DTRAF= 246.2900000000000 _CPUTRA_DTRAF= 246.2900000000000 _CPUTRIPL= 246.2900000000000 _SYSTRIPL= 246.2900000000000 _WALLTRIPL= 246.2900000000000 _CPUCCSD= 246.2900000000000 _SYSCCSD= 246.2900000000000 _WALLCCSD= 246.2900000000000 _CPUSORT= 164.4200000000000 _SYSSORT= 10.64000000000000 _WALLSORT= 263.4600000008941 _CPUF12= 263.4600000008941 _SYSF12= 263.4600000008941 _WALLF12= 263.4600000008941 _CPUF12B= 263.4600000008941 _SYSF12B= 263.4600000008941 _WALLF12B= 263.4600000008941 _CPUTRANS= 263.4600000008941 _SYSTRANS= 263.4600000008941 _WALLTRANS= 263.4600000008941 _CPU2EXT= 263.4600000008941 _CPU3EXT= 263.4600000008941 _CPU4EXT= 263.4600000008941 _WALL2EXT= 263.4600000008941 _WALL3EXT= 263.4600000008941 _WALL4EXT= 263.4600000008941 _DALTON= 263.4600000008941 _DARW= 263.4600000008941 _DECAY= 263.4600000008941 _DELE_CFIT= 263.4600000008941 _DELG_CFIT= 263.4600000008941 _DELTA= 263.4600000008941 _DFTEXFAC= 1.000000000000000 _DFTFAC= 1.000000000000000 _DFTFUN= 1.000000000000000 _DFTFUNS= 1.000000000000000 _DMEX= 1.000000000000000 _DMEY= 1.000000000000000 _DMEZ= 1.000000000000000 _DMNX= 1.000000000000000 _DMNY= 1.000000000000000 _DMNZ= 1.000000000000000 _DMSCF= 1.000000000000000 _DMSCF_Efield= 1.000000000000000 _DMSCF_I= 1.000000000000000 _DMSCF_J= 1.000000000000000 _DMSCF_K= 1.000000000000000 _DMSCF_N1= 1.000000000000000 _DMSCF_N2= 1.000000000000000 _DMSCF_NUC= 1.000000000000000 _DMSCF_T= 1.000000000000000 _DMSCF_V= 1.000000000000000 _DMX=-0.8370282245095950E-10 _DMY= 0.000000000000000 _DMZ= 0.000000000000000 _DMX_SCF=-0.8370282245095950E-10 _DMY_SCF= 0.000000000000000 _DMZ_SCF= 0.000000000000000 _DMZCOR= 0.000000000000000 _DM_RHO1= 0.000000000000000 _DM_RVAL= 0.000000000000000 _DUMMYATOMS= 0.000000000000000 _FREQUENCIES= 0.000000000000000 _EDISP= 0.000000000000000 _EEDISP= 0.000000000000000 _EINTRA= 0.000000000000000 _EINTRA_R12= 0.000000000000000 _EINTER_R12= 0.000000000000000 _EHOMO=-0.3670285768737281 _EIONIC=-0.3670285768737281 _ELUMO= 0.2863600020324949E-01 _EMP2= 0.2863600020324949E-01 _EMP2_SING= 0.2863600020324949E-01 _EMP2_TRIP= 0.2863600020324949E-01 _EMP2_SINGLES= 0.2863600020324949E-01 _EMP2_SINGLES_D= 0.2863600020324949E-01 _EMP2_SCS= 0.2863600020324949E-01 _EMP2_STRONG= 0.2863600020324949E-01 _EMP2_CLOSE= 0.2863600020324949E-01 _EMP2_WEAK= 0.2863600020324949E-01 _EMP2_DIST= 0.2863600020324949E-01 _ECSING= 0.2863600020324949E-01 _ECTRIP= 0.2863600020324949E-01 _ECSINGLES= 0.2863600020324949E-01 _EF12= 0.2863600020324949E-01 _EF12_SING= 0.2863600020324949E-01 _EF12_TRIP= 0.2863600020324949E-01 _ECSING_F12= 0.2863600020324949E-01 _ECTRIP_F12= 0.2863600020324949E-01 _EF12_RHFRELAX= 0.2863600020324949E-01 _EF12_RHFRELAX_C= 0.2863600020324949E-01 _EF12_CONVSUPPRS= 0.2863600020324949E-01 _EF12_CONVSUPPRT= 0.2863600020324949E-01 _EF12_SINGLES= 0.2863600020324949E-01 _EF12_SINGLES_C= 0.2863600020324949E-01 _EF12_SCS= 0.2863600020324949E-01 _EF12_STRONG= 0.2863600020324949E-01 _EF12_CLOSE= 0.2863600020324949E-01 _EF12_WEAK= 0.2863600020324949E-01 _EF12_DIST= 0.2863600020324949E-01 _EF12S= 0.2863600020324949E-01 _EF12S_SING= 0.2863600020324949E-01 _EF12S_TRIP= 0.2863600020324949E-01 _EF12S_SCS= 0.2863600020324949E-01 _EF12S_STRONG= 0.2863600020324949E-01 _EF12S_CLOSE= 0.2863600020324949E-01 _EF12S_WEAK= 0.2863600020324949E-01 _EF12S_DIST= 0.2863600020324949E-01 _EF12D= 0.2863600020324949E-01 _EF12D_SING= 0.2863600020324949E-01 _EF12D_TRIP= 0.2863600020324949E-01 _EF12D_SCS= 0.2863600020324949E-01 _EF12D_STRONG= 0.2863600020324949E-01 _EF12D_CLOSE= 0.2863600020324949E-01 _EF12D_WEAK= 0.2863600020324949E-01 _EF12D_DIST= 0.2863600020324949E-01 _EF12F= 0.2863600020324949E-01 _EF12F_SING= 0.2863600020324949E-01 _EF12F_TRIP= 0.2863600020324949E-01 _EF12F_SCS= 0.2863600020324949E-01 _EF12F_STRONG= 0.2863600020324949E-01 _EF12F_CLOSE= 0.2863600020324949E-01 _EF12F_WEAK= 0.2863600020324949E-01 _EF12F_DIST= 0.2863600020324949E-01 _EMP2R12_2AD= 0.2863600020324949E-01 _EMP2R12_2A= 0.2863600020324949E-01 _EMP2R12_2AP= 0.2863600020324949E-01 _EMP2R12_2SAD= 0.2863600020324949E-01 _EMP2R12_2SA= 0.2863600020324949E-01 _EMP2R12_2SAP= 0.2863600020324949E-01 _EMP2R12_2B= 0.2863600020324949E-01 _EMP2_R12= 0.2863600020324949E-01 _EMP2_R12_A= 0.2863600020324949E-01 _EMP2_R12_AP= 0.2863600020324949E-01 _EMP2_R12_AD= 0.2863600020324949E-01 _EMP2_R12_2A= 0.2863600020324949E-01 _EMP2_R12_2SA= 0.2863600020324949E-01 _EMP2_R12_2SAP= 0.2863600020324949E-01 _EMP2_R12_2SAD= 0.2863600020324949E-01 _EMP2_R12_2AP= 0.2863600020324949E-01 _EMP2_R12_DIAG= 0.2863600020324949E-01 _EMP2_R12_STRONG= 0.2863600020324949E-01 _EMP2_R12_CLOSE= 0.2863600020324949E-01 _EMP2_R12_WEAK= 0.2863600020324949E-01 _EMP2_R12_DIST= 0.2863600020324949E-01 _EMP2_R12_SING= 0.2863600020324949E-01 _EMP2_R12_TRIP= 0.2863600020324949E-01 _EMP2_R12_SCS= 0.2863600020324949E-01 _EMP2R= 0.2863600020324949E-01 _EMP3= 0.2863600020324949E-01 _EMP3R= 0.2863600020324949E-01 _EMP4= 0.2863600020324949E-01 _ENERGC= 0.2863600020324949E-01 _ENERGCL= 0.2863600020324949E-01 _ENERG_CC= 0.2863600020324949E-01 _ENERG_CV= 0.2863600020324949E-01 _ENERG_VV= 0.2863600020324949E-01 _ENERGD= 0.2863600020324949E-01 _ENERGD0= 0.2863600020324949E-01 _ENERGD1= 0.2863600020324949E-01 _ENERGD2= 0.2863600020324949E-01 _ENERGD3= 0.2863600020324949E-01 _ENERGD4= 0.2863600020324949E-01 _ENERGP= 0.2863600020324949E-01 _ENERGP0= 0.2863600020324949E-01 _ENERGP1= 0.2863600020324949E-01 _ENERGP2= 0.2863600020324949E-01 _ENERGP3= 0.2863600020324949E-01 _ENERGP4= 0.2863600020324949E-01 _ENERGR= 0.2863600020324949E-01 _ENERGRR= 0.2863600020324949E-01 _ENERGS= 0.2863600020324949E-01 _ENERGT= 0.2863600020324949E-01 _ENERGU= 0.2863600020324949E-01 _ENERGW= 0.2863600020324949E-01 _ENERGY= -527.4527301128485 _ECORR= -527.4527301128485 _ECORR_SZABO= -527.4527301128485 _ECORR_TILDE= -527.4527301128485 _ECORR_ACFDT= -527.4527301128485 _ECORR_ACFDX= -527.4527301128485 _ECORR_DBAR= -527.4527301128485 _ECORR_DBAX= -527.4527301128485 _ECORR_RCCD= -527.4527301128485 _ECORR_DRCCD= -527.4527301128485 _ECORR_SOSEX= -527.4527301128485 _ECORR_PLASM= -527.4527301128485 _ECORR_LOGM= -527.4527301128485 _ECORR_LSOX= -527.4527301128485 _ECORR_LRPA= -527.4527301128485 _ENERGY_MP= -527.4527301128485 _ECBS= -527.4527301128485 _ECBSD= -527.4527301128485 _ENUC= 422.5839437143334 _EPDIST= 422.5839437143334 _EPDIST_SING= 422.5839437143334 _EPDIST_TRIP= 422.5839437143334 _EPDIST_R12= 422.5839437143334 _EPDIST_SING_R12= 422.5839437143334 _EPDIST_TRIP_R12= 422.5839437143334 _EPSUM= 422.5839437143334 _EPSUM_R12= 422.5839437143334 _EPS1= 422.5839437143334 _EPS2= 422.5839437143334 _EPS3= 422.5839437143334 _EPS4= 422.5839437143334 _EPS5= 422.5839437143334 _EPS6= 422.5839437143334 _EPS7= 422.5839437143334 _EPS8= 422.5839437143334 _EREL= 422.5839437143334 _FLOPBLAS1= 422.5839437143334 _FLOPBLAS2= 422.5839437143334 _FLOPBLAS3= 422.5839437143334 _FLOPDGM= 422.5839437143334 _FLOPDGV= 422.5839437143334 _FLOPMXM= 422.5839437143334 _FLOPMXV= 422.5839437143334 _FREQSTEP= 422.5839437143334 !RS2GRSTATE= 422.5839437143334 !RS2GRSYM= 422.5839437143334 _GRADENERG= 422.5839437143334 _GRADEXFAC= 9999.000000000000 _GRADMETHOD= 1.000000000000000 _NMRMETHOD= 0.000000000000000 _GRADRECORD= 0.000000000000000 _VIRIAL= 0.000000000000000 _GRADX= 0.000000000000000 _GRADY= 0.000000000000000 _GRADZ= 0.000000000000000 _GRADVAR= 0.000000000000000 _GRID= 0.000000000000000 _GRID_FREEZE= 0.000000000000000 !GRID_FREEZE= -1.000000000000000 !GRIDREC= -1.000000000000000 _GRID_WEIGHT_CUT= -1.000000000000000 _GRID_BLOCKSIZE= -1.000000000000000 _GRID_SPARSITY= -1.000000000000000 _GRID_RMAX= -1.000000000000000 _GTOTAL= -1.000000000000000 _HDIA= -1.000000000000000 _HDIACI= -1.000000000000000 _HEAT= -1.000000000000000 _HTOTAL= -1.000000000000000 _INCR_CORR= -1.000000000000000 _INCR_COUNT= -1.000000000000000 _INCR_READY= -1.000000000000000 _ISCHI= -1.000000000000000 _ITERATIONS= 11.00000000000000 !INTCACHE= 11.00000000000000 _KFIT= 11.00000000000000 _LASTNELEC= 66.00000000000000 _LASTSPIN= 0.000000000000000 _LASTSYM= 1.000000000000000 _LL= 1.000000000000000 _MASSV= 1.000000000000000 _MIN_ITER= 1.000000000000000 _MIXANG= 1.000000000000000 _MIXANGCI= 1.000000000000000 _MPP_PROG= 1.000000000000000 _MSENERGY= 1.000000000000000 _NACME= 1.000000000000000 _NBAS_CFIT= 1.000000000000000 _NEWREC= 1.000000000000000 _NGRID= 1.000000000000000 _NPROC_MPP= 8.000000000000000 _NPROC_MPPX= 8.000000000000000 _NPROC_SMP= 1.000000000000000 _NUMSTEP= 0.000000000000000 _OPNUC= 0.000000000000000 _OPTCONVMX= 0.000000000000000 _OPTCONVRMS= 0.000000000000000 _OPTGRAD= 0.000000000000000 _OPTGRADMX= 0.000000000000000 _OPTGRADRMS= 0.000000000000000 _OPTRMSMAX= 0.000000000000000 _OPTSTEP= 0.000000000000000 _ORBITAL= 2100.200000000000 _PAOINT_CFIT= 2100.200000000000 _PENALTY= 2100.200000000000 _PH1INT_CFIT= 2100.200000000000 _PH1VEC_CFIT= 2100.200000000000 _PH2INT_CFIT= 2100.200000000000 _PHASE= 2100.200000000000 _PI= 3.141592653589793 _PMOINT_CFIT= 3.141592653589793 _PMOVEC_CFIT= 3.141592653589793 _POISSON_ECORR= 3.141592653589793 _POISSON_ERROR= 3.141592653589793 _POLXX= 3.141592653589793 _POLXY= 3.141592653589793 _POLXZ= 3.141592653589793 _POLYY= 3.141592653589793 _POLYZ= 3.141592653589793 _POLZZ= 3.141592653589793 _POLYX= 3.141592653589793 _POLZX= 3.141592653589793 _POLZY= 3.141592653589793 _POVINT_CFIT= 3.141592653589793 _ROOT= 3.141592653589793 _RPDIST= 3.141592653589793 _RPMIN= 3.141592653589793 _RPMAX= 3.141592653589793 _EPCON= 3.141592653589793 _ECDIAG= 3.141592653589793 _EPDIAG= 3.141592653589793 !MCACT= 3.141592653589793 !MCCLOSED= 3.141592653589793 !MCFREEZE= 3.141592653589793 !MCMS2= 3.141592653589793 !MCNEL= 3.141592653589793 !MCNSTSYM= 3.141592653589793 !MCSTATE= 3.141592653589793 !MCSYM= 3.141592653589793 !MCWEIGHT= 3.141592653589793 _SEIG_MIN= 0.1147087165449247E-06 _SEWPROP=TRUE _SMAT=TRUE _SMATCI=TRUE _SSQUARED=TRUE _STATUS= 1.000000000000000 _SYSBLAS1= 1.000000000000000 _SYSBLAS2= 1.000000000000000 _SYSBLAS3= 1.000000000000000 _SYSTEM_RC= 1.000000000000000 _SYSTOT= 18.07000000000000 _T1DIAG= 18.07000000000000 _D1DIAG= 18.07000000000000 _TASK= 18.07000000000000 _TROV= 18.07000000000000 _HMAT= 18.07000000000000 _UMAT= 18.07000000000000 _UMATCI= 18.07000000000000 _VERSION= 2012001.000000000 _WALLBLAS1= 2012001.000000000 _WALLBLAS2= 2012001.000000000 _WALLBLAS3= 2012001.000000000 _WALLTOT= 441.7900000000000 _ZPE= 441.7900000000000 !DFBASIS_COUL= 441.7900000000000 !DFBASIS_EXCH= 441.7900000000000 !DFBASIS_MP2= 441.7900000000000 !DFBASIS_MC= 441.7900000000000 !DFBASIS_F12K= 441.7900000000000 !DFBASIS_CCSD= 441.7900000000000 !RIBASIS_MP2= 441.7900000000000 !RIBASIS_EXCH= 441.7900000000000 _DATE=15-May-15 _LASTORB=RHF _MACHINE=Linux-2.6.18-371.11.1.el5.perfctr.2.6.42/node061(x86_64) 64 bit mpp version _METHODC= _METHODT= _OUTPUT=/scratch/rrl581a/TestMolpro23830/molpro.xml _PGROUP=C2v _SEMI= _TIME=16:28:35 _ANSATZ= _LIBMOL=/g/software/lms/Molpro/molprop_2012_1_Linux_x86_64_i8/lib/ _VDIAG= _UDIAG= !AOINTADDSC= _TRANSFORM_FORCE= _SOLVE_ITER= _VSCF_FREQ= _VMCSCF_FREQ= _VCI_FREQ= _VMP2_FREQ= _VSCF_INTENS= _VMCSCF_INTENS= _VCI_INTENS= _VMP2_INTENS= _VIB_PROG= !EREF= !VIBCNT= 0.000000000000000 !RGHFCNT= 0.000000000000000 !SURFREC= 0.000000000000000 !POLYREC= 0.000000000000000 !DIPREC= 0.000000000000000 !VSCFREC= 0.000000000000000 !VCIREC= 0.000000000000000 !PVCIREC= 0.000000000000000 !VMP2REC= 0.000000000000000 !VMCSCFREC= 0.000000000000000 !VMRCIREC= 0.000000000000000 !VIBINFO= 0.000000000000000 !GAREC= 0.000000000000000 !SCFORB= 21002.00000000000 !MCORB= 21002.00000000000 !CIOCC= 21002.00000000000 !CICORE= 21002.00000000000 !CICLOS= 21002.00000000000 !UNO_OCC= 21002.00000000000 !UNO_CLOSED= 21002.00000000000 !CINSTSYM= 21002.00000000000 !CIISTSYM= 21002.00000000000 !CIISTMS2= 21002.00000000000 !CIISTNEL= 21002.00000000000 !CIMS2= 21002.00000000000 !NEWMOL= -1.000000000000000 !NEWSYM= -1.000000000000000 !NEWORIENT= -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_Last_energy= 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 _CONFIG= 0.000000000000000 _OCC= 0.000000000000000 _CORE= 0.000000000000000 _CLOSED= 0.000000000000000 _SCFOCC= 0.000000000000000 _SCFCLOSED= 0.000000000000000 _SCFCORE= 0.000000000000000 _MCOCC= 0.000000000000000 _MCCLOSED= 0.000000000000000 _MCFROZEN= 0.000000000000000 _MCCORE= 0.000000000000000 _CIOCC= 0.000000000000000 _CICLOSED= 0.000000000000000 _CICORE= 0.000000000000000 _CCOCC= 0.000000000000000 _CCCLOSED= 0.000000000000000 _CCCORE= 0.000000000000000 _SRXC= 0.000000000000000 _SRC= 0.000000000000000 _SRX= 0.000000000000000 _SRH= 0.000000000000000 _E_EXCHANGE= 0.000000000000000 !LATTICE= -1.000000000000000 !NEWLATTICE= 0.000000000000000 !LATGRAD_VAR=FALSE !SEW_LATTICE= 1.000000000000000 _LATGRADX= 1.000000000000000 _LATGRADY= 1.000000000000000 _LATGRADZ= 1.000000000000000 !SCALTABINIT= 1.000000000000000 !LOCAL= 0.000000000000000 !SAVEOCC= 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 !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 _FCI_METHOD= 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 _SHLDTENSOR= 0.000000000000000 _SHLDTENSORDIA= 0.000000000000000 _SHLDTENSORPARA= 0.000000000000000 _OMEGAF_S= 0.000000000000000 _OMEGAF_T= 0.000000000000000 _DIPMOM_GS= 0.000000000000000 _DIPMOM_GS_REL= 0.000000000000000 _DIPMOM_SING= 0.000000000000000 _DIPMOM_SING_REL= 0.000000000000000 _DIPMOM_TRIP= 0.000000000000000 _DIPMOM_TRIP_REL= 0.000000000000000 _4EXT_NDISKS= 1.000000000000000 _RE= 1.000000000000000 _BE= 1.000000000000000 _AE= 1.000000000000000 _WE= 1.000000000000000 _WEXE= 1.000000000000000 _WEYE= 1.000000000000000 _METHOD= 1.000000000000000 _C0= 1.000000000000000 _C0R= 1.000000000000000 _REGRESSION_SLOPE= 1.000000000000000 _REGRESSION_INTERCEPT= 1.000000000000000 _LOWERBOUNDMIN_SLOPE= 1.000000000000000 _LOWERBOUNDMIN_INTERCEPT= 1.000000000000000 _UPPERBOUNDMIN_SLOPE= 1.000000000000000 _UPPERBOUNDMIN_INTERCEPT= 1.000000000000000 _LOWERBOUNDMAX_SLOPE= 1.000000000000000 _LOWERBOUNDMAX_INTERCEPT= 1.000000000000000 _UPPERBOUNDMAX_SLOPE= 1.000000000000000 _UPPERBOUNDMAX_INTERCEPT= 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 !EDFT= 0.000000000000000 _IFASTLATGRAD= 0.000000000000000 _SINDEX= 0.000000000000000 _F3SIZE= 0.000000000000000 _F4SIZE= 0.000000000000000 _AVDOM= 0.000000000000000 _AVDOMS= 0.000000000000000 !CPP_PROG= 0.000000000000000 _FCIQMC_ERR= 0.000000000000000 RCF= 1.340190000000000 RCC= 1.386195000000000 RCH= 1.078282000000000 ANG= 120.0000000000000 D0= 0.000000000000000 D180= 180.0000000000000 GX1= 2.619528914745834 GY1= 0.000000000000000 GZ1=-0.3986702745408743E-15 GX2= 5.152120978815622 GY2=-0.8654101858100688E-15 GZ2=-0.3986702745408743E-15 GX3= 1.309764457372916 GY3= -2.268578586117774 GZ3=-0.3986702745408743E-15 GX4= 2.328593293593639 GY4= -4.033241894668335 GZ4=-0.3986702745408743E-15 GX5= -1.309764457372919 GY5= -2.268578586117773 GZ5=-0.1208495241305383E-15 GX6= -2.576060489407813 GY6= -4.461867651025077 GZ6= 0.1477509191638239E-15 GX7= -2.619528914745835 GY7= 0.1790234627208065E-14 GZ7= 0.1569712262797975E-15 GX8= -4.657186587187280 GY8= 0.1129168464731742E-14 GZ8= 0.5891890807576425E-15 GX9= -1.309764457372915 GY9= 2.268578586117775 GZ9= 0.1569712262797966E-15 GX10= -2.576060489407808 GY10= 4.461867651025079 GZ10= 0.6941721128685211E-15 GX11= 1.309764457372920 GY11= 2.268578586117771 GZ11=-0.1208495241305406E-15 GX12= 2.328593293593645 GY12= 4.033241894668331 GZ12= 0.9525940310838112E-16 [Atoms] Angs C 1 6 1.3861950000 0.0000000000 0.0000000000 F 2 9 2.7263850000 0.0000000000 0.0000000000 C 3 6 0.6930975000 -1.2004800846 0.0000000000 H 4 1 1.2322385000 -2.1342996890 0.0000000000 C 5 6 -0.6930975000 -1.2004800846 0.0000000000 F 6 9 -1.3631925000 -2.3611186705 0.0000000000 C 7 6 -1.3861950000 0.0000000000 0.0000000000 H 8 1 -2.4644770000 0.0000000000 0.0000000000 C 9 6 -0.6930975000 1.2004800846 0.0000000000 F 10 9 -1.3631925000 2.3611186705 0.0000000000 C 11 6 0.6930975000 1.2004800846 0.0000000000 H 12 1 1.2322385000 2.1342996890 0.0000000000 [GTO] 1 0 s 10 1.00 0.8236000000D+04 0.5309998617D-03 0.1235000000D+04 0.4107998930D-02 0.2808000000D+03 0.2108699451D-01 0.7927000000D+02 0.8185297868D-01 0.2559000000D+02 0.2348169388D+00 0.8997000000D+01 0.4344008869D+00 0.3319000000D+01 0.3461289099D+00 0.9059000000D+00 0.3937798974D-01 0.3643000000D+00 -0.8982997660D-02 0.1285000000D+00 0.2384999379D-02 s 10 1.00 0.8236000000D+04 -0.1129999414D-03 0.1235000000D+04 -0.8779995449D-03 0.2808000000D+03 -0.4539997647D-02 0.7927000000D+02 -0.1813299060D-01 0.2559000000D+02 -0.5575997110D-01 0.8997000000D+01 -0.1268949342D+00 0.3319000000D+01 -0.1703519117D+00 0.9059000000D+00 0.1403819272D+00 0.3643000000D+00 0.5986836897D+00 0.1285000000D+00 0.3953887950D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.1000000000D+01 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.0000000000D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.0000000000D+00 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.1000000000D+01 s 1 1.00 0.4402000000D-01 0.1000000000D+01 p 5 1.00 0.1871000000D+02 0.1403099838D-01 0.4133000000D+01 0.8686598995D-01 0.1200000000D+01 0.2902159664D+00 0.3827000000D+00 0.5010079421D+00 0.1209000000D+00 0.3434059603D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.1000000000D+01 0.1209000000D+00 0.0000000000D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.0000000000D+00 0.1209000000D+00 0.1000000000D+01 p 1 1.00 0.3569000000D-01 0.1000000000D+01 d 1 1.00 0.1097000000D+01 0.1000000000D+01 d 1 1.00 0.3180000000D+00 0.1000000000D+01 d 1 1.00 0.1000000000D+00 0.1000000000D+01 f 1 1.00 0.7610000000D+00 0.1000000000D+01 f 1 1.00 0.2680000000D+00 0.1000000000D+01 2 0 s 10 1.00 0.1950000000D+05 0.5070001688D-03 0.2923000000D+04 0.3923001306D-02 0.6645000000D+03 0.2020000673D-01 0.1875000000D+03 0.7901002631D-01 0.6062000000D+02 0.2304390767D+00 0.2142000000D+02 0.4328721441D+00 0.7950000000D+01 0.3499641165D+00 0.2257000000D+01 0.4323301440D-01 0.8815000000D+00 -0.7892002628D-02 0.3041000000D+00 0.2384000794D-02 s 10 1.00 0.1950000000D+05 -0.1169999533D-03 0.2923000000D+04 -0.9119996360D-03 0.6645000000D+03 -0.4716998117D-02 0.1875000000D+03 -0.1908599238D-01 0.6062000000D+02 -0.5965497619D-01 0.2142000000D+02 -0.1400099441D+00 0.7950000000D+01 -0.1767819294D+00 0.2257000000D+01 0.1716249315D+00 0.8815000000D+00 0.6050427585D+00 0.3041000000D+00 0.3695118525D+00 s 10 1.00 0.1950000000D+05 0.0000000000D+00 0.2923000000D+04 0.0000000000D+00 0.6645000000D+03 0.0000000000D+00 0.1875000000D+03 0.0000000000D+00 0.6062000000D+02 0.0000000000D+00 0.2142000000D+02 0.0000000000D+00 0.7950000000D+01 0.0000000000D+00 0.2257000000D+01 0.1000000000D+01 0.8815000000D+00 0.0000000000D+00 0.3041000000D+00 0.0000000000D+00 s 10 1.00 0.1950000000D+05 0.0000000000D+00 0.2923000000D+04 0.0000000000D+00 0.6645000000D+03 0.0000000000D+00 0.1875000000D+03 0.0000000000D+00 0.6062000000D+02 0.0000000000D+00 0.2142000000D+02 0.0000000000D+00 0.7950000000D+01 0.0000000000D+00 0.2257000000D+01 0.0000000000D+00 0.8815000000D+00 0.0000000000D+00 0.3041000000D+00 0.1000000000D+01 s 1 1.00 0.9158000000D-01 0.1000000000D+01 p 5 1.00 0.4388000000D+02 0.1666500251D-01 0.9926000000D+01 0.1044720157D+00 0.2930000000D+01 0.3172600478D+00 0.9132000000D+00 0.4873430734D+00 0.2672000000D+00 0.3346040504D+00 p 5 1.00 0.4388000000D+02 0.0000000000D+00 0.9926000000D+01 0.0000000000D+00 0.2930000000D+01 0.0000000000D+00 0.9132000000D+00 0.1000000000D+01 0.2672000000D+00 0.0000000000D+00 p 5 1.00 0.4388000000D+02 0.0000000000D+00 0.9926000000D+01 0.0000000000D+00 0.2930000000D+01 0.0000000000D+00 0.9132000000D+00 0.0000000000D+00 0.2672000000D+00 0.1000000000D+01 p 1 1.00 0.7361000000D-01 0.1000000000D+01 d 1 1.00 0.3107000000D+01 0.1000000000D+01 d 1 1.00 0.8550000000D+00 0.1000000000D+01 d 1 1.00 0.2920000000D+00 0.1000000000D+01 f 1 1.00 0.1917000000D+01 0.1000000000D+01 f 1 1.00 0.7240000000D+00 0.1000000000D+01 3 0 s 10 1.00 0.8236000000D+04 0.5309998617D-03 0.1235000000D+04 0.4107998930D-02 0.2808000000D+03 0.2108699451D-01 0.7927000000D+02 0.8185297868D-01 0.2559000000D+02 0.2348169388D+00 0.8997000000D+01 0.4344008869D+00 0.3319000000D+01 0.3461289099D+00 0.9059000000D+00 0.3937798974D-01 0.3643000000D+00 -0.8982997660D-02 0.1285000000D+00 0.2384999379D-02 s 10 1.00 0.8236000000D+04 -0.1129999414D-03 0.1235000000D+04 -0.8779995449D-03 0.2808000000D+03 -0.4539997647D-02 0.7927000000D+02 -0.1813299060D-01 0.2559000000D+02 -0.5575997110D-01 0.8997000000D+01 -0.1268949342D+00 0.3319000000D+01 -0.1703519117D+00 0.9059000000D+00 0.1403819272D+00 0.3643000000D+00 0.5986836897D+00 0.1285000000D+00 0.3953887950D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.1000000000D+01 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.0000000000D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.0000000000D+00 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.1000000000D+01 s 1 1.00 0.4402000000D-01 0.1000000000D+01 p 5 1.00 0.1871000000D+02 0.1403099838D-01 0.4133000000D+01 0.8686598995D-01 0.1200000000D+01 0.2902159664D+00 0.3827000000D+00 0.5010079421D+00 0.1209000000D+00 0.3434059603D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.1000000000D+01 0.1209000000D+00 0.0000000000D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.0000000000D+00 0.1209000000D+00 0.1000000000D+01 p 1 1.00 0.3569000000D-01 0.1000000000D+01 d 1 1.00 0.1097000000D+01 0.1000000000D+01 d 1 1.00 0.3180000000D+00 0.1000000000D+01 d 1 1.00 0.1000000000D+00 0.1000000000D+01 f 1 1.00 0.7610000000D+00 0.1000000000D+01 f 1 1.00 0.2680000000D+00 0.1000000000D+01 11 0 s 10 1.00 0.8236000000D+04 0.5309998617D-03 0.1235000000D+04 0.4107998930D-02 0.2808000000D+03 0.2108699451D-01 0.7927000000D+02 0.8185297868D-01 0.2559000000D+02 0.2348169388D+00 0.8997000000D+01 0.4344008869D+00 0.3319000000D+01 0.3461289099D+00 0.9059000000D+00 0.3937798974D-01 0.3643000000D+00 -0.8982997660D-02 0.1285000000D+00 0.2384999379D-02 s 10 1.00 0.8236000000D+04 -0.1129999414D-03 0.1235000000D+04 -0.8779995449D-03 0.2808000000D+03 -0.4539997647D-02 0.7927000000D+02 -0.1813299060D-01 0.2559000000D+02 -0.5575997110D-01 0.8997000000D+01 -0.1268949342D+00 0.3319000000D+01 -0.1703519117D+00 0.9059000000D+00 0.1403819272D+00 0.3643000000D+00 0.5986836897D+00 0.1285000000D+00 0.3953887950D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.1000000000D+01 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.0000000000D+00 s 10 1.00 0.8236000000D+04 0.0000000000D+00 0.1235000000D+04 0.0000000000D+00 0.2808000000D+03 0.0000000000D+00 0.7927000000D+02 0.0000000000D+00 0.2559000000D+02 0.0000000000D+00 0.8997000000D+01 0.0000000000D+00 0.3319000000D+01 0.0000000000D+00 0.9059000000D+00 0.0000000000D+00 0.3643000000D+00 0.0000000000D+00 0.1285000000D+00 0.1000000000D+01 s 1 1.00 0.4402000000D-01 0.1000000000D+01 p 5 1.00 0.1871000000D+02 0.1403099838D-01 0.4133000000D+01 0.8686598995D-01 0.1200000000D+01 0.2902159664D+00 0.3827000000D+00 0.5010079421D+00 0.1209000000D+00 0.3434059603D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.1000000000D+01 0.1209000000D+00 0.0000000000D+00 p 5 1.00 0.1871000000D+02 0.0000000000D+00 0.4133000000D+01 0.0000000000D+00 0.1200000000D+01 0.0000000000D+00 0.3827000000D+00 0.0000000000D+00 0.1209000000D+00 0.1000000000D+01 p 1 1.00 0.3569000000D-01 0.1000000000D+01 d 1 1.00 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