From 57bc007fa6e57a27ff25cd572410f6872d1c9be5 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 12 Jul 2023 19:09:48 -0700 Subject: [PATCH 01/18] limit on atom pairs for spin-spin https://github.com/nwchemgit/nwchem/issues/831 --- src/property/hnd_sdfc.F | 3 ++- src/property/hnd_spinspin.F | 35 +++++++++++++++++++++++++++-------- 2 files changed, 29 insertions(+), 9 deletions(-) diff --git a/src/property/hnd_sdfc.F b/src/property/hnd_sdfc.F index f6b4975d8b..43c7109bca 100644 --- a/src/property/hnd_sdfc.F +++ b/src/property/hnd_sdfc.F @@ -51,8 +51,9 @@ subroutine hnd_sdfc(rtdb,geom,basis,vectors,nclosed,nopen,nvirt, data ilist /1,4,5, 4,2,6, 5,6,3/ c parameter(froth=4.0d0/3.0d0) - parameter(pifac=froth*3.14159265358979323846264338327950288419d0) +c parameter(pifac=froth*3.14159265358979323846264338327950288419d0) c + pifac=acos(-1d0)*froth oskel = .false. c c Integral initialization diff --git a/src/property/hnd_spinspin.F b/src/property/hnd_spinspin.F index 43870e368f..10ff45e4e6 100644 --- a/src/property/hnd_spinspin.F +++ b/src/property/hnd_spinspin.F @@ -40,6 +40,7 @@ subroutine hnd_spinspin(rtdb,basis,geom) double precision hbar, gfactor, masselec, echarge, bohrrad double precision uamu, amu, massprot, pramu, light, autohz double precision factor, nfc, nsd, nsdfc, npso, ndso + integer max_pairs,max_icom c parameter(pi=3.14159265358979323846264338327950288419d0) parameter(clight=2.99782458d8) ! Speed of light in m/s @@ -63,6 +64,7 @@ subroutine hnd_spinspin(rtdb,basis,geom) parameter(nsd=(gfactor/2.0d0)**2*factor) ! SD-SD term prefactor parameter(nsdfc=4.0d0/6.0d0*(gfactor**2)*pi*factor) ! SD-FC term prefactor parameter(npso=factor, ndso=factor) ! PSO-PSO and DSO-DSO term prefactor + parameter(max_icom=9,max_pairs=max_icom*(max_icom-1)/2) ! safe c if (ga_nodeid().eq.0) write(luout,9999) c @@ -80,7 +82,26 @@ subroutine hnd_spinspin(rtdb,basis,geom) if (.not.rtdb_get(rtdb, 'spinspin:pairs', MT_INT, 1,ipairs)) then if (.not.geom_ncent(geom, icom_atom)) call & errquit('hnd_spinspin: geom_ncent failed ',0, GEOM_ERR) - ipairs = icom_atom*(icom_atom-1) + ipairs = icom_atom*(icom_atom-1)/2 + if(ga_nodeid().eq.0) then + write(luout,*) ' Spin-spin coupling atoms = ',icom_atom + write(luout,*) ' Spin-spin coupling Number of pairs = ',ipairs + endif + if(ipairs.gt.max_pairs) then + if(ga_nodeid().eq.0) then + write(luout,*) ' ' + write(luout,*) ' WARNING:' + write(luout,*) ' Spin-spin coupling number of pairs reduced' + write(luout,2023) ' from ',ipairs,' to ',max_pairs + write(luout,*) ' Spin-spin coupling atoms reduced' + write(luout,2023) ' from ',icom_atom,' to ',max_icom + 2023 format(a,i8,a,i8) + write(luout,*) ' ' + endif + call ga_sync() + ipairs=max_pairs + icom_atom=max_icom + endif endif if (.not. ma_push_get(mt_int,ipairs*2,'pairs',l_pr,k_pr)) & call errquit('hnd_spinspin: ma_push_get failed k_tmp',0,MA_ERR) @@ -98,13 +119,11 @@ subroutine hnd_spinspin(rtdb,basis,geom) c if (icom_atom.gt.0) then ixy = 0 - do i = 1, icom_atom - do j = 1, icom_atom - if (i.ne.j) then - int_mb(k_pr+ixy) = i - int_mb(k_pr+ipairs+ixy) = j - ixy = ixy + 1 - endif + do i = 1, icom_atom-1 + do j = i+1, icom_atom + int_mb(k_pr+ixy) = i + int_mb(k_pr+ipairs+ixy) = j + ixy = ixy + 1 enddo enddo else From 4dbb499261ad7540fad3c021b6b01f9897d107a1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 9 Aug 2023 18:46:03 -0700 Subject: [PATCH 02/18] avoid fpe exceptions --- src/property/hnd_efgmap.F | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/src/property/hnd_efgmap.F b/src/property/hnd_efgmap.F index 845e5f3da2..146506f24f 100644 --- a/src/property/hnd_efgmap.F +++ b/src/property/hnd_efgmap.F @@ -132,21 +132,26 @@ subroutine hnd_efgmap(rtdb,basis,geom) efgxy = dbl_mb(k_efgs+3+6*(iat-1))/3.0d0 efgxz = dbl_mb(k_efgs+4+6*(iat-1))/3.0d0 efgyz = dbl_mb(k_efgs+5+6*(iat-1))/3.0d0 - do 210 i = 1,nat + do i = 1,nat + if(i.ne.iat) then xn = dbl_mb(k_xyzpt +3*(i-1)) - xp yn = dbl_mb(k_xyzpt+1+3*(i-1)) - yp zn = dbl_mb(k_xyzpt+2+3*(i-1)) - zp zan = dbl_mb(k_zanpt+i-1) rr = sqrt(xn*xn + yn*yn + zn*zn) - if (rr.lt.1.0d-3) go to 210 - rr5=rr*rr*rr*rr*rr - efgxx = efgxx - zan*xn*xn/rr5 - efgyy = efgyy - zan*yn*yn/rr5 - efgzz = efgzz - zan*zn*zn/rr5 - efgxy = efgxy - zan*xn*yn/rr5 - efgxz = efgxz - zan*xn*zn/rr5 - efgyz = efgyz - zan*yn*zn/rr5 - 210 continue + if (rr.lt.1d-3) then + write(luout,9993) xp,yp,zp,i,rr + else + rr5=rr*rr*rr*rr*rr + efgxx = efgxx - zan*xn*xn/rr5 + efgyy = efgyy - zan*yn*yn/rr5 + efgzz = efgzz - zan*zn*zn/rr5 + efgxy = efgxy - zan*xn*yn/rr5 + efgxz = efgxz - zan*xn*zn/rr5 + efgyz = efgyz - zan*yn*zn/rr5 + endif + endif + enddo c c ----- form -efc- contribution ----- c from cosmo point charges !!!! @@ -158,7 +163,7 @@ subroutine hnd_efgmap(rtdb,basis,geom) zn = dbl_mb(k_efcc+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i + if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i,rr else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5 @@ -180,7 +185,7 @@ subroutine hnd_efgmap(rtdb,basis,geom) zn = dbl_mb(i_cbq+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - write(luout,9993) xp,yp,zp,i + write(luout,9993) xp,yp,zp,i,rr else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(i_qbq+i-1)*xn*xn/rr5 @@ -303,7 +308,8 @@ subroutine hnd_efgmap(rtdb,basis,geom) 9994 format(' 1 a.u. = 0.324123 10**(16) esu/cm**3 ', 1 ' ( or statvolts/cm**2 )',' = 0.97174 10**(22) v/m**2 ',/) 9993 format(' --- Warning - electric field gradient at ', - 1 3f10.5,' . contribution from -efc- ',i3,' ignored') + 1 3f10.5,' . contribution from -efc- ',i3,' ignored for rr=', + 1 1f10.5) 9992 format(1x,'Principal components (a.u.) and orientation ', 1 /,' of principal axis w.r.t. absolute frame', 2 22x,'Asymmetry parameter eta',/,1x,86(1h-)) From 6724500efa26936f507ee8d46ef24f9a130dd75b Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Thu, 21 Dec 2023 17:31:00 -0500 Subject: [PATCH 03/18] extended localization_driver and associated routines for spin-unrestricted SCF calculations (PM, IBO) and separate occ/vir localization (PM) --- src/ddscf/localize.F | 86 ++--- src/property/GNUmakefile | 1 + src/property/localization_driver.F | 503 +++++++++++++++++++---------- src/property/pm_localization.F | 256 +++++++++++++++ 4 files changed, 608 insertions(+), 238 deletions(-) create mode 100644 src/property/pm_localization.F diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F index 8b0862c79a..e665695c66 100644 --- a/src/ddscf/localize.F +++ b/src/ddscf/localize.F @@ -248,30 +248,25 @@ subroutine localizePM(basis, c, sc, nloc, iloc, nbf, nmo, #include "bas.fh" #include "util.fh" c -c Localize the nloc orbitals in iloc(*) by mixing with each other +c Localize the nloc orbitals in iloc() by mixing with each other c - integer basis, nloc, iloc(*), nbf, nmo - double precision c(nbf, 2), sc(nbf, 2) + integer basis, nloc, iloc(nmo), nbf, nmo integer g_c, g_sc - integer maxat, nlist -*............................ these should be dynamically allocated ? - parameter (maxat = nw_max_atom) - integer list(maxat) - double precision pop(maxat) -c - integer iter, ss, s, tt, t, a, u, bflo, bfhi, natoms, geom + double precision c(nbf, 2), sc(nbf, 2) + + integer iter, ss, s, tt, t, a, u, bflo, bfhi, geom, natoms double precision ast, bst, qast, qat, qas, gamma, cosg, sing, d, $ qs, dprev, tol, dmax, gamma_tol, gamma_max, tmp - integer nrot, set, pair, neven + integer nrot, set, pair, neven, locpow c if (.not. bas_geom(basis, geom)) call errquit $ ('localize: basis ', 0, BASIS_ERR) if (.not. geom_ncent(geom, natoms)) call errquit $ ('localize: geom',0, GEOM_ERR) -c - if (natoms.gt.maxat) call errquit - & ('localize: maxat too small ', 911, UNKNOWN_ERR) -c + +c locpow (localization sum exponent) should be 2 or 4 + locpow = 2 + tol = 1d-8 gamma_tol = 1d-10 c @@ -368,8 +363,20 @@ subroutine localizePM(basis, c, sc, nloc, iloc, nbf, nmo, end do qast = qast * 0.5d0 c + if (locpow.eq.2) then ast = ast + qast**2 - 0.25d0*(qas - qat)**2 bst = bst + qast*(qas - qat) + elseif (locpow.eq.4) then + tmp = -1.0d0*(qas**4 + qat**4) + tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2) + tmp = tmp + qas**3 * qat + qas * qat**3 + ast = ast + 0.25d0*tmp + tmp = 4.0d0 * qast*(qas**3 - qat**3) + bst = bst + 0.25d0*tmp + else + call errquit('pmloc: locpow ', locpow, + & UNKNOWN_ERR) + end if end do c gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2)) @@ -401,53 +408,8 @@ subroutine localizePM(basis, c, sc, nloc, iloc, nbf, nmo, c 1000 continue - -c Analyze localization of each mo: -c per lmo, a list of atomic populations is printed -c in decreasing magnitude, with the polulations in parentheses. -c - if (ga_nodeid() .eq. 0) then - write(6,*) - do ss = 1, nloc - s = iloc(ss) - call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) - call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1) - nlist = 0 - do a = 1, natoms - if (.not. bas_ce2bfr(basis, a, bflo, bfhi)) - $ call errquit('localized: basis ', 0, - & BASIS_ERR) - qas = 0.0d0 - do u = bflo, bfhi - qas = qas + c(u,1)*sc(u,1) - end do - if (abs(qas) .gt. 0.01d0) then - nlist = nlist + 1 - list(nlist) = a - pop(nlist) = qas - end if - end do - do u = 1, nlist - do t = 1, u-1 - if (abs(pop(t)).lt.abs(pop(u))) then - tmp = pop(u) - pop(u) = pop(t) - pop(t) = tmp - tt = list(u) - list(u) = list(t) - list(t) = tt - end if - end do - end do - write(6,9002) s, (list(a), pop(a), a=1,nlist) - 9002 format(i5, 100(2x,i4,'(',f5.2,')')) - end do - call util_flush(6) - end if -c call ga_sync -c - end + end c c ================================================================= c @@ -469,7 +431,7 @@ subroutine localizeFB(basis, c, uc, nloc, iloc, nbf, nmo, c c Localize the nloc orbitals in iloc(*) by mixing with each other c - integer basis, nloc, iloc(*), nbf, nmo + integer basis, nloc, iloc(nmo), nbf, nmo double precision c(nbf, 2), uc(nbf, 2, 4) integer g_c, g_uc(4) ! x, y, z, overlap c diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile index 09b46fc4cc..52145a27dc 100644 --- a/src/property/GNUmakefile +++ b/src/property/GNUmakefile @@ -64,6 +64,7 @@ CalcPerturbedTDPmat1_opt.o \ localization_driver.o \ ibo_localization.o \ + pm_localization.o \ hnd_vec_write.o \ giao_b1_movecs_tools.o \ aor_r1_beta_anl_tools.o\ diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index cfe09c94df..438e24f778 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -44,20 +44,26 @@ subroutine localization_driver (rtdb, basis, geom, loctype) integer loctype c local GA handles: - integer g_uc(4), g_smat, g_sc, g_tran + integer g_uc(4), g_smat, g_sc, g_t integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2 + integer g_sc0 c MA variables: integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ integer l_dip(3), k_dip(3) integer l_pop, k_pop, l_list, k_list + integer l_iloc, k_iloc c other local variables: integer loc_opt integer nclosed(2), nopen(2), nvirt(2), ncore, nocc, nvir, - & ndens, nbf, nmo, nloc, i, natoms + & nbf, nmo, nloc, i, natoms, nspin + + character*(2) lspin(2) + data lspin /'_A','_B'/ + character*(10) filename integer info, dbg, ispin @@ -70,10 +76,6 @@ subroutine localization_driver (rtdb, basis, geom, loctype) logical oskel, status data tol2e /1.0d-10/ - integer maxnloc - parameter (maxnloc = 10000) - integer iloc(maxnloc) - double precision dummy(3) double precision origin(3) data origin/0d0,0d0,0d0/ @@ -107,7 +109,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (debug) write(luout,*) 'entering '//pname if (loctype.lt.1 .or. loctype.gt.3) - & call errquit('loc_driver: loctype out of range',0, RTDB_ERR) + & call errquit(pname//': loctype out of range',0, RTDB_ERR) oprint = util_print('information', print_low) oprint = oprint .and. ga_nodeid().eq.0 @@ -140,15 +142,6 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & loc_opt )) & loc_opt = 0 -c option is currently only implemented for IBOs: - - if (loc_opt.gt.0 .and. (loctype.ne.3)) then - if (oprint) write(luout,'(/1x,a/1x,a)') - & 'localization option not implemented for chosen loc. type', - & 'setting option to 0 ...' - loc_opt = 0 - end if - if (oprint) then if (loc_opt .eq.0) then call util_print_centered(luout, @@ -165,8 +158,6 @@ subroutine localization_driver (rtdb, basis, geom, loctype) end if end if - - c ------------------------------------------------------- c assemble some data: c MO coeffs, orbital energies, density matrix, occupation @@ -174,13 +165,13 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c ------------------------------------------------------- if (.not. bas_numbf(basis,nbf)) call - & errquit('loc_driver: could not get nbf',0, BASIS_ERR) + & errquit(pname//': could not get nbf',0, BASIS_ERR) c allocate dbl_mb(k_occ) = fractional occupation numbers: if (.not. ma_push_get(mt_dbl,2*nbf,'occ num',l_occ,k_occ)) call - & errquit('loc_driver: ma_push_get failed k_occ',0,MA_ERR) + & errquit(pname//': ma_push_get failed k_occ',0,MA_ERR) c allocate dbl_mb(leval) = orbital energies: if (.not. ma_push_get(mt_dbl,2*nbf,'eigenval',l_eval,k_eval)) call - & errquit('loc_driver: ma_push_get failed k_eval',0,MA_ERR) + & errquit(pname//': ma_push_get failed k_eval',0,MA_ERR) call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen, & nvirt,scftyp,g_movecs,dbl_mb(k_occ), @@ -188,7 +179,8 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (debug) & write (luout,*) 'loc driver: nclosed,nopen,nvirt',nclosed(1), - & nopen(1), nvirt(1) + & nopen(1), nvirt(1),nclosed(2), + & nopen(2), nvirt(2) natoms = 0 @@ -201,41 +193,47 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (natoms.gt.nw_max_atom) call errquit & (pname//': nw_max_atom too small ', 911, UNKNOWN_ERR) -c Skip localization if we have an open-shell system -c (to be extended eventually, localizing alpha and -c beta spin orbitals separately): - +c Check if we have a spin-restricted or unrestricted +c calculation and set nspin accoringly + + nspin = 0 + if (scftyp.eq.'UHF') then - if (oprint) write(luout,9020) - goto 7000 -c Note: ndens = 1 means closed shell -c ndens = 3 open shell, then g_dens has 3 components -c with 1=alpha, 2=beta, 3=total - endif - -c perform some sanity checks for the orbital occupations: - + + if (master) write (luout,'(/1x,a)') + & 'UNRESTRICTED calculation' + nspin = 2 + if (nclosed(1).ne.0 .or. nclosed(2).ne.0) call + & errquit(pname//': UHF but nclosed.ne.0',1, CALC_ERR) + + else if (scftyp.eq.'RHF') then + nspin = 1 c for RHF system there should be no open shell orbitals if (nopen(1).ne.0) call - & errquit('loc_driver: nopen.ne.0',0, CALC_ERR) - -c in this case, nclosed and nvirt should add up to nmo - if ((nclosed(1)+nvirt(1)).ne.nmo) call - & errquit('loc_driver: wrong no. of orbitals',0, CALC_ERR) + & errquit(pname//': RHF but nopen.ne.0',nopen(1), CALC_ERR) + else +c at present, ROHF, MCSCF not supported + call errquit(pname//': SCF type not supported: '// + & trim(scftyp),1,INPUT_ERR) + end if -c maxnloc is hard coded. We should allocate array iloc -c dynamically but for now let's make sure we don't get out of -c bounds: - - if (nmo.gt.maxnloc) call - & errquit('loc_driver: maxnloc too small',0, BASIS_ERR) +c Restricted: nclosed and nvirt should add up to nmo + if (nspin .eq. 1) then + if ((nclosed(1)+nvirt(1)).ne.nmo) call + & errquit(pname//': wrong no. of rhf orbitals', + & nmo, CALC_ERR) +c Unrestrcited: nopen + nvirt = nmo, per spin + else if (nspin.eq.2) then + if ((nopen(1)+nvirt(1)+nopen(2)+nvirt(2)).ne.(2*nmo)) call + & errquit(pname//': wrong no. of uhf orbitals', + & nmo, CALC_ERR) + end if -c for the time being, we set these variables here: + if (nspin.le.0 .or. nspin.gt.2) call + & errquit(pname//': nspin wrong',nspin, CALC_ERR) - ispin = 1 - nocc = nclosed(1) - nvir = nvirt(ispin) + if (debug) write (luout,*) 'loc_driver: setup complete' c -------------------------------------------- @@ -255,7 +253,9 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c ======================== c Pipek-Mezey localization c ======================== - + + if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, + & k_iloc)) call errquit(pname//': loc:iloc', 0, MA_ERR) c AO Overlap Matrix S: @@ -263,83 +263,144 @@ subroutine localization_driver (rtdb, basis, geom, loctype) call ga_zero(g_smat) call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) -c PM localization needs S*C: - +c allocate memory + if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc', - $ nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR) - call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_smat, g_movecs(1), 0.0d0, g_sc) + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) + + if (.not.ga_duplicate(g_sc, g_sc0,'g_sc0')) call + & errquit(pname//': ga_create failed g_sc0',1,GA_ERR) + + if (.not. ma_push_get(mt_dbl, 2*nbf, 'sc', l_sc, k_sc)) + $ call errquit(pname//': ma for sc', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c)) + $ call errquit(pname//': ma for c', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop)) + & call errquit(pname//': loc:pop', 0, MA_ERR) + if (.not. ma_push_get(mt_int, natoms,'list', l_list, k_list)) + & call errquit(pname//': loc:list', 0, MA_ERR) -c allocate some memory used in the localization routine: + do ispin = 1,nspin - if (.not. ma_push_get(mt_dbl, 2*nbf, 'sc', l_sc, k_sc)) - $ call errquit('loc_driver: ma for sc', 0, MA_ERR) - if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c)) - $ call errquit('loc_driver: ma for c', 0, MA_ERR) + if (nspin.eq.1) then + nocc = nclosed(ispin) + else if (nspin.eq.2) then + nocc = nopen(ispin) + else + call errquit(pname//': pmloc nspin out of order', + & nspin, UNKNOWN_ERR) + end if + nvir = nvirt(ispin) -c localize core and occupied orbitals + if (nspin.gt.1 .and. master) then + write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin + end if - ispin = 1 +c PM localization needs S*C for this spin: + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + +c save g_sc in g_sc0 to calculate the loc. transform later + + call ga_copy(g_sc, g_sc0) + + if (loc_opt.eq.0) then + + ltyp = 'occ' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + else if (loc_opt.eq.1) then + + ltyp = 'vir' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + else if (loc_opt.eq.2) then + + ltyp = 'occ' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + ltyp = 'vir' + call pm_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin), g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + else + call errquit(pname//': loc_opt out of range',loc_opt, + & UNKNOWN_ERR) - do i = 1, nclosed(ispin) - iloc(i) = i - end do - nloc = nclosed(ispin) - -c jochen: comment: -c the PM localization routine was already available -c in nwchem - call localizePM(basis, dbl_mb(k_c), dbl_mb(k_sc), - & nloc, iloc, nbf, nmo, g_movecs, g_sc) + end if +c write transformation for this spin to scratch file +c (occ-occ transformation only) -c clean up some temp arrays - if (.not. ga_destroy(g_sc)) call errquit( - & 'loc_driver: error destroying g_sc',0, GA_ERR) - if (.not. ma_pop_stack(l_c)) call errquit( - & 'loc_driver: error MA pop c',0, MA_ERR) - if (.not. ma_pop_stack(l_sc)) call errquit( - & 'loc_driver: error MA pop sc',0, MA_ERR) + if (loc_opt.eq.0 .or. loc_opt.eq.2) then -c calculate the LMO transformation matrix -c from C(dagger,canonical) S C(locorb) + if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:trans', + & nocc, 0, g_t)) call errquit(pname//' pmloc: g_t', + & 1, GA_ERR) -c first, read the CMOs again -> g_cmo + call ga_dgemm('t', 'n', nocc, nocc, nbf, + & 1.0d0, g_sc0, g_movecs(ispin), 0.0d0, g_t) - call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen, - & nvirt,scftyp,g_cmo,dbl_mb(k_occ), - & dbl_mb(k_eval),nmo) + if (nspin.eq.1) then + filename='lmotrans' + else if (nspin.eq.2) then + filename='lmotrans'//lspin(ispin) + else + call errquit ( + & pname//' pmloc: nspin value not valid',1, + & UNKNOWN_ERR) + end if - if (.not. ga_create(MT_DBL, nclosed(1), nbf, 'loc:temp', - & nbf, 0, g_temp)) - & call errquit('loc_driver: temp',0, GA_ERR) - call ga_zero(g_temp) - call ga_dgemm('t', 'n', nclosed(1), nbf, nbf, - $ 1.0d0, g_cmo(1), g_smat, 0.0d0, g_temp) + call util_file_name(filename,.true.,.true.,lmotrans) + if(.not.file_write_ga(lmotrans,g_t)) call errquit + & (pname//' pmloc: could not write lmotrans',1, DISK_ERR) - if (.not. ga_destroy(g_smat)) call errquit( - & 'loc_driver: error destroying g_smat',0, GA_ERR) - if (.not. ga_create(MT_DBL, nclosed(1), nclosed(1), - & 'loc:smat',nbf, 0, g_smat)) - & call errquit('loc_driver: smat',0, GA_ERR) - call ga_zero(g_smat) - call ga_dgemm('n', 'n', nclosed(1), nclosed(1), nbf, - $ 1.0d0, g_temp, g_movecs(1), 0.0d0, g_smat) + if (debug) write (luout,*) + & pname//': pmloc lmotrans written' - if (.not. ga_destroy(g_temp)) call errquit( - & 'loc_driver: error destroying g_temp',0, GA_ERR) - if (.not. ga_destroy(g_cmo(1))) call errquit( - & 'loc_driver: error destroying g_cmo(1)',0, GA_ERR) + if (.not. ga_destroy(g_t)) call errquit( + & pname//' pmloc: error destroying g_t',1, GA_ERR) -c loc transform is in g_smat. Write to file + end if ! save lmotrans for occ MOs - call util_file_name('lmotrans',.true.,.true.,lmotrans) - if(.not.file_write_ga(lmotrans,g_smat)) call errquit - $ ('loc_driver: could not write lmotrans',0, DISK_ERR) + end do ! ispin + +c deallocate arrays + +c clean up some temp arrays + if (.not. ga_destroy(g_sc)) call errquit( + & pname//': error destroying g_sc',0, GA_ERR) + + if (.not. ma_chop_stack(l_sc)) call errquit( + & pname//': error MA pop sc',0, MA_ERR) -c smat not needed anymore if (.not. ga_destroy(g_smat)) call errquit( - & 'loc_driver: error destroying g_smat',0, GA_ERR) + & pname//': error destroying g_smat',1, GA_ERR) + if (.not. ga_destroy(g_sc0)) call errquit( + & pname//': error destroying g_sc0',1, GA_ERR) c ================================================================= @@ -349,9 +410,17 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c Boys localization c ================= + if (nspin.gt.1) call + & errquit(pname//': Boys loc. not supported for open shell', + & nspin, INPUT_ERR) + + if (loc_opt.gt.0) call + & errquit(pname//': Boys loc. not supported for virtuals', + & loc_opt, INPUT_ERR) + do i = 1,4 if (.not. ga_create(MT_DBL, nbf, nbf, 'uc', - $ nbf, 0, g_uc(i))) call errquit('loc_driver:uc' + $ nbf, 0, g_uc(i))) call errquit(pname//': uc' & ,i,GA_ERR) call ga_zero(g_uc(i)) end do @@ -365,7 +434,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c calculate dipole-AO times C (mo-coeffs), store in uc(i) if (.not. ga_create(MT_DBL, nbf, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR) + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) do i = 1, 3 call ga_dgemm('n', 'n', nbf, nmo, nbf, $ 1.0d0, g_uc(i), g_movecs, 0.0d0, g_sc) @@ -389,16 +458,20 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (debug) write(luout,*) 'g_uc(4) done' c if (.not. ma_push_get(mt_dbl, 8*nbf, 'sc', l_sc, k_sc)) - $ call errquit('loc_driver: ma for sc', 0, MA_ERR) + $ call errquit(pname//': ma for sc', 0, MA_ERR) if (.not. ma_push_get(mt_dbl, 8*nbf, 'c', l_c, k_c)) - $ call errquit('ma for c', 0, MA_ERR) + $ call errquit(pname//': ma for c', 0, MA_ERR) + + if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc, + & k_iloc)) call errquit(pname//': loc:iloc', 1, MA_ERR) if (debug) write(luout,*) 'MA c, sc complete' c localize core and occupied orbitals: do i = 1, nclosed(1) - iloc(i) = i + int_mb(k_iloc - 1 + i) = i +c iloc(i) = i end do nloc = nclosed(1) @@ -408,13 +481,13 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c we can use g_sc as a temp array as it is not further used if (.not. ga_destroy(g_sc)) call errquit( - & 'loc_driver: error destroying g_sc',0, GA_ERR) + & pname//': error destroying g_sc',0, GA_ERR) if (.not. ga_create(MT_DBL, nmo, nmo, 'sc', - $ nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR) + $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) do i = 1,3 if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit('loc_driver: ma for dip', i, MA_ERR) + $ call errquit(pname//': ma for dip', i, MA_ERR) end do do i = 1,3 @@ -447,20 +520,20 @@ subroutine localization_driver (rtdb, basis, geom, loctype) do i = 3,1,-1 if (.not. ma_pop_stack(l_dip(i))) call errquit( - & 'loc_driver: error MA pop dip',i, MA_ERR) + & pname//': error MA pop dip',i, MA_ERR) end do c jochen: comment: c the Boys localization routine was already available c in nwchem call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), - $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs, g_uc) c calculate orbital centroids again and print information do i = 1,3 if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i))) - $ call errquit('loc_driver: ma for dip', i, MA_ERR) + $ call errquit(pname//': ma for dip', i, MA_ERR) end do do i = 1,3 @@ -493,28 +566,28 @@ subroutine localization_driver (rtdb, basis, geom, loctype) do i = 3,1,-1 if (.not. ma_pop_stack(l_dip(i))) call errquit( - & 'loc_driver: error MA pop dip',i, MA_ERR) + & pname//': error MA pop dip',i, MA_ERR) end do c clean up temp arrays: if (.not. ga_destroy(g_sc)) call errquit( - & 'loc_driver: error destroying g_sc',0, GA_ERR) + & pname//': error destroying g_sc',0, GA_ERR) if (.not. ma_pop_stack(l_c)) call errquit( - & 'loc_driver: error MA pop c',0, MA_ERR) + & pname//': error MA pop c',0, MA_ERR) if (.not. ma_pop_stack(l_sc)) call errquit( - & 'loc_driver: error MA pop sc',0, MA_ERR) + & pname//': error MA pop sc',0, MA_ERR) do i = 1, 4 if (.not. ga_destroy(g_uc(i))) - & call errquit('loc_driver: error destroying uc',i, GA_ERR) + & call errquit(pname//': error destroying uc',i, GA_ERR) end do c smat not needed anymore if (.not. ga_destroy(g_smat)) call errquit( - & 'loc_driver: error destroying g_smat',0, GA_ERR) + & pname//': error destroying g_smat',0, GA_ERR) c =============================================================== @@ -525,13 +598,11 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c IAO-IBO localization (occupied or virtual orbitals) c =================================================== + g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') + call ga_zero(g_smat) + call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) - ispin = 1 - nocc = nclosed(ispin) - nvir = nvirt(ispin) - -c allocate MA array for pairs of MOs. The actual dimensions -c needed are less or equal to 2*nbf +c allocate memory if (.not. ma_push_get(mt_dbl, 2*nbf, 'c mo', l_c, k_c)) & call errquit(pname//': ma for c', 0, MA_ERR) @@ -539,49 +610,124 @@ subroutine localization_driver (rtdb, basis, geom, loctype) if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop)) & call errquit(pname//': loc:pop', 0, MA_ERR) - if (.not. ma_push_get(mt_int, natoms, 'list', l_list, k_list)) - & call errquit(pname//': loc:list', 0, MA_ERR) + if (.not. ma_push_get(mt_int, natoms, 'list', l_list, + & k_list)) call errquit(pname//': loc:list', 0, MA_ERR) + + if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc0', + & nbf, 0, g_sc0)) call errquit(pname//' ibo: sc0',0, GA_ERR) + + do ispin = 1,nspin + + if (nspin.eq.1) then + nocc = nclosed(ispin) + else if (nspin.eq.2) then + nocc = nopen(ispin) + else + call errquit(pname//': nspin out of order', + & nspin, UNKNOWN_ERR) + end if + nvir = nvirt(ispin) - if (loc_opt.eq.0) then - ltyp = 'occ' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - else if (loc_opt.eq.1) then - ltyp = 'vir' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - else if(loc_opt.eq.2) then - ltyp = 'occ' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - ltyp = 'vir' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) - - else - call errquit(pname//': loc_opt out of range',loc_opt, + if (nspin.gt.1 .and. master) then + write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin + end if + + if (debug) write(luout,*) pname//': ispin,nocc,nvir,nmo', + & ispin,nocc,nvir,nmo + + if (nocc+nvir.ne.nmo) call errquit(pname// + & ': nocc+nvir.ne.nmo. Non-aufbau config?',nocc+nvir, & UNKNOWN_ERR) - end if ! loc_opt +c calculate SC with the original MOs, so we can generate +c the localization transformation later for this spin + + call ga_dgemm('n', 'n', nbf, nmo, nbf, + $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc0) + + if (loc_opt.eq.0) then + ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + else if (loc_opt.eq.1) then + ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + else if(loc_opt.eq.2) then + ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, + & dbl_mb(k_eval+(ispin-1)*nbf), + & dbl_mb(k_occ+(ispin-1)*nbf), + & dbl_mb(k_c), + & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + + else + call errquit(pname//': loc_opt out of range',loc_opt, + & UNKNOWN_ERR) + + end if ! loc_opt + + if (debug) write (luout,*) + & pname//': back from ibo_localization' + +c write transformation for this spin to scratch file +c (occ-occ transformation only) + + if (loc_opt.eq.0 .or. loc_opt.eq.2) then + + if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:trans', + & nocc, 0, g_t)) call errquit(pname//' ibo: g_t',1, GA_ERR) + + call ga_dgemm('t', 'n', nocc, nocc, nbf, + & 1.0d0, g_sc0, g_movecs(ispin), 0.0d0, g_t) + + if (nspin.eq.1) then + filename='lmotrans' + else if (nspin.eq.2) then + filename='lmotrans'//lspin(ispin) + else + call errquit ( + & pname//' ibo: nspin value not valid',1, + & UNKNOWN_ERR) + end if + + call util_file_name(filename,.true.,.true.,lmotrans) + if(.not.file_write_ga(lmotrans,g_t)) call errquit + & (pname//' ibo: could not write lmotrans',1, DISK_ERR) + + if (debug) write (luout,*) + & pname//': ibo lmotrans written' + + if (.not. ga_destroy(g_t)) call errquit( + & pname//' ibo: error destroying g_t',1, GA_ERR) + + end if ! save lmotrans for occ MOs + + end do ! ispin + + if (.not. ga_destroy(g_smat)) call errquit( + & pname//' ibo: error destroying g_smat',1, GA_ERR) + if (.not. ga_destroy(g_sc0)) call errquit( + & pname//' ibo: error destroying g_sc0',1, GA_ERR) end if ! loctype @@ -602,11 +748,16 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c -------- - if (.not.ga_destroy(g_movecs(1))) call - & errquit('loc_driver: ga_destroy failed g_movecs',0,GA_ERR) + if (.not.ga_destroy(g_movecs(1))) call + & errquit(pname//': ga_destroy failed g_movecs',0,GA_ERR) + + if (nspin.eq.2) then + if (.not.ga_destroy(g_movecs(2))) call + & errquit(pname//': ga_destroy failed g_movecs-2',0,GA_ERR) + end if if (.not.ma_chop_stack(l_occ)) call - & errquit('loc_driver: ma_chop_stack failed k_occ',l_occ,MA_ERR) + & errquit(pname//': ma_chop_stack failed k_occ',l_occ,MA_ERR) call schwarz_tidy() call int_terminate() diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F new file mode 100644 index 0000000000..04d24fc9c8 --- /dev/null +++ b/src/property/pm_localization.F @@ -0,0 +1,256 @@ + + subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, + & g_sc, g_sc0, + & nocc, nvir, nmo, nbf, natoms, eval, occ, c, sc, iloc, pop, list, + & ispin,nspin) + +c ================================================================= +c set up Pipek-Mezey localization + +c g_c, g_sc, g_sc0 and arrays occ and eval are for the MOs of a +c given spin (alpha or beta) + +c The localization routine called from here is in +c src/ddscf/localize.F +c The PM localization code was already available there, but is +c now interfaced more cleanly with the property code, and we added +c the LMO sorting, support for spin-unrestricted SCF + +c ================================================================= + + implicit none + +#include "errquit.fh" +#include "mafdecls.fh" +#include "global.fh" +#include "msgids.fh" +#include "geom.fh" +#include "rtdb.fh" +#include "bas.fh" +#include "util.fh" +#include "stdio.fh" +#include "apiP.fh" +#include "prop.fh" +#include "bgj.fh" + + +c subroutine arguments: + + integer rtdb, geom, basis + character*(3) ltyp + integer g_c, g_sc, g_sc0 + integer nocc, nvir, nmo, nbf, natoms + double precision eval(nbf), occ(nbf), c(nbf,2), sc(nbf,2) + double precision pop(natoms) + integer list(natoms) + integer iloc(nmo) + integer ispin, nspin + +c local GA handles: + + integer g_t + +c local variables: + + logical master, debug + integer dbg, info + + integer ncore, nloc + + integer s, ss, nlist, a, i, t, tt, u, bflo, bfhi + + double precision tmp, qas + + double precision small + parameter (small=1d-8) + + double precision minval, swap +c integer l_val, k_val + +c$$$ logical int_normalize +c$$$ external int_normalize +c$$$ +c$$$ integer ga_create_atom_blocked +c$$$ external ga_create_atom_blocked + + character*(15) pname + +c ================================================================= + + pname = 'pm_localization' + + dbg = 0 + master = ga_nodeid().eq.0 + debug = (dbg>0) .and. master ! .true. during development + + if (ltyp.ne.'occ' .and. ltyp.ne.'vir') call errquit + & (pname//': loc. type unknown', 0, BASIS_ERR) + + if(debug) then + if (ltyp.eq.'occ') write (luout,*) + & 'entering occupied PM localization' + if (ltyp.eq.'vir') write (luout,*) + & 'entering virtual PM localization' + end if + + if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0 + + if (debug) write (luout,*) 'ncore = ',ncore + + if (ltyp.eq.'occ') then + +c localize the occupied MOs + do i = 1, nocc + iloc(i) = i + end do + nloc = nocc + + call localizePM(basis, c, sc, + & nloc, iloc, nbf, nmo, g_c, g_sc) + + + else if (ltyp.eq.'vir') then + + do i = nocc+1, nmo + iloc(i-nocc) = i + end do + nloc = nmo - nocc + + if(nloc.ne.nvir) call errquit( + & pname//': error nloc.ne.nvir', + & nloc-nvir, UNKNOWN_ERR) + + call localizePM(basis, c, sc, + & nloc, iloc, nbf, nmo, g_c, g_sc) + + + end if ! ltyp? + +c calculate the localization transform + + if (.not. ga_create(MT_DBL, nmo, nmo, 'loc:trans', + & nloc, 0, g_t)) call errquit(pname//': g_t',1, GA_ERR) + + call ga_dgemm('t', 'n', nmo, nmo, nbf, + & 1.0d0, g_sc0, g_c, 0.0d0, g_t) + +c transform MO energies, then sort the localized MOs. We assume that +c the Fock matrix was diagonal in the basis of input MOs. + + if (ga_nodeid().eq.0) then + + do tt = 1,nloc + t = iloc(tt) + call ga_get(g_t, 1, nloc, t, t, c(1,1), 1) + tmp = 0.0d0 + do ss = 1,nloc + s = iloc(ss) + tmp = tmp + eval(s) * c(s,1)**2 + end do ! s + c(t,2) = tmp ! transformed MO energies + end do ! t + do ss = 1,nloc + s = iloc(ss) + eval(s) = c(s,2) + end do + +c write(6,*) 'transformed the MO energies' +c write(6,*) (eval(t), t = 1,nloc) + + do ss = 1, nloc -1 + s = iloc(ss) + minval = eval(s) +c find lowest eval(u) below eval(s) + u = 0 + do tt = ss+1, nloc + t = iloc(tt) + if (eval(t).lt.minval) then + u = t + minval = eval(t) + end if + end do +c if u > 0 we swap s and t + if (u.ne.0) then +c swap orbital energies + swap = eval(s) + eval(s) = eval(u) + eval(u) = swap +c swap LMOs + call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + call ga_get(g_c, 1, nbf, u, u, c(1,2), 1) + call ga_put(g_c, 1, nbf, s, s, c(1,2), 1) + call ga_put(g_c, 1, nbf, u, u, c(1,1), 1) +c swap corresponding SC columns + call ga_get(g_sc, 1, nbf, s, s, c(1,1), 1) + call ga_get(g_sc, 1, nbf, u, u, c(1,2), 1) + call ga_put(g_sc, 1, nbf, s, s, c(1,2), 1) + call ga_put(g_sc, 1, nbf, u, u, c(1,1), 1) +c swap columns of LMO transformation + call ga_get(g_t, 1, nloc, s, s, c(1,1), 1) + call ga_get(g_t, 1, nloc, u, u, c(1,2), 1) + call ga_put(g_t, 1, nloc, s, s, c(1,2), 1) + call ga_put(g_t, 1, nloc, u, u, c(1,1), 1) + end if + end do ! ss + + end if ! ga_nodeid.eq.0 + + call ga_sync + + if (.not. ga_destroy(g_t)) call errquit( + & pname//': error destroying g_t',1, GA_ERR) + +c Analyze localization of each mo: +c per lmo, a list of atomic populations is printed +c in decreasing magnitude, with the populations in parentheses. + + if (ga_nodeid() .eq. 0) then + write(luout,*) + do ss = 1, nloc + s = iloc(ss) + call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1) + nlist = 0 + do a = 1, natoms + if (.not. bas_ce2bfr(basis, a, bflo, bfhi)) + & call errquit(pname//': basis ', 0, + & BASIS_ERR) + qas = 0.0d0 + do u = bflo, bfhi + qas = qas + c(u,1)*sc(u,1) + end do + if (abs(qas) .gt. 0.01d0) then + nlist = nlist + 1 + list(nlist) = a + pop(nlist) = qas + end if + end do + do u = 1, nlist + do t = 1, u-1 + if (abs(pop(t)).lt.abs(pop(u))) then + tmp = pop(u) + pop(u) = pop(t) + pop(t) = tmp + tt = list(u) + list(u) = list(t) + list(t) = tt + end if + end do + end do + + write(luout,9002) s, eval(s), + & occ(s),(list(a), pop(a), a=1,nlist) + 9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')')) + end do + write(luout,*) + call util_flush(6) + end if +c + call ga_sync + + return + + end + + + From b4f83a4691c4ba7c2cb541d246abab2490f0cb83 Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Wed, 27 Dec 2023 15:59:03 -0500 Subject: [PATCH 04/18] added a new testjob for spin-unrestricted IBO loc. and modified where and from where lmotrans files are stored. --- QA/doafewqmtests.mpi | 1 + QA/tests/localize-ibo-allyl/dplot.nw | 553 +++++ .../localize-ibo-allyl/localize-ibo-allyl.nw | 33 + .../localize-ibo-allyl/localize-ibo-allyl.out | 1985 +++++++++++++++++ src/property/aor_r1_beta_anl.F | 2 +- src/property/ibo_localization.F | 14 - src/property/localization_driver.F | 16 +- src/property/pm_localization.F | 10 - 8 files changed, 2582 insertions(+), 32 deletions(-) create mode 100644 QA/tests/localize-ibo-allyl/dplot.nw create mode 100644 QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw create mode 100644 QA/tests/localize-ibo-allyl/localize-ibo-allyl.out diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi index 497a05181a..28408f28d0 100755 --- a/QA/doafewqmtests.mpi +++ b/QA/doafewqmtests.mpi @@ -57,6 +57,7 @@ fi # #--- localization tests ./runtests.mpi.unix procs $np localize-ibo-aa +./runtests.mpi.unix procs $np localize-ibo-allyl # #--- relativity tests ./runtests.mpi.unix procs $np x2c-h2se diff --git a/QA/tests/localize-ibo-allyl/dplot.nw b/QA/tests/localize-ibo-allyl/dplot.nw new file mode 100644 index 0000000000..48eb9c66a5 --- /dev/null +++ b/QA/tests/localize-ibo-allyl/dplot.nw @@ -0,0 +1,553 @@ +start testjob + +title "allylic_radical IBO localization" + +geometry units angstrom +C -0.25784636 1.21851111 0.00000000 +H -1.34417006 1.24248062 0.00000000 +H 0.25678777 2.17304362 0.00000000 +C 0.43614025 0.01428420 0.00000000 +H 1.52527261 0.06222464 0.00000000 +C -0.14953749 -1.24624893 0.00000000 +H -1.22943924 -1.36577805 0.00000000 +H 0.44767502 -2.15141880 0.00000000 +end + +basis "ao basis" + * library 6-31G* +end + +basis "iao basis" + * library STO-6G + end + +dft + xc b3lyp + mult 2 +end + +property +localization ibo 2 +end + +#task dft property + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;1 +output allyl_radical-alpha-00001.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;2 +output allyl_radical-alpha-00002.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;3 +output allyl_radical-alpha-00003.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;4 +output allyl_radical-alpha-00004.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;5 +output allyl_radical-alpha-00005.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;6 +output allyl_radical-alpha-00006.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;7 +output allyl_radical-alpha-00007.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;8 +output allyl_radical-alpha-00008.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;9 +output allyl_radical-alpha-00009.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;10 +output allyl_radical-alpha-00010.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;11 +output allyl_radical-alpha-00011.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;12 +output allyl_radical-alpha-00012.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;13 +output allyl_radical-alpha-00013.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;14 +output allyl_radical-alpha-00014.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;15 +output allyl_radical-alpha-00015.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;16 +output allyl_radical-alpha-00016.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;17 +output allyl_radical-alpha-00017.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;18 +output allyl_radical-alpha-00018.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;19 +output allyl_radical-alpha-00019.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin alpha +orbitals view;1;20 +output allyl_radical-alpha-00020.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;1 +output allyl_radical-beta-00001.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;2 +output allyl_radical-beta-00002.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;3 +output allyl_radical-beta-00003.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;4 +output allyl_radical-beta-00004.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;5 +output allyl_radical-beta-00005.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;6 +output allyl_radical-beta-00006.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;7 +output allyl_radical-beta-00007.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;8 +output allyl_radical-beta-00008.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;9 +output allyl_radical-beta-00009.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;10 +output allyl_radical-beta-00010.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;11 +output allyl_radical-beta-00011.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;12 +output allyl_radical-beta-00012.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;13 +output allyl_radical-beta-00013.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;14 +output allyl_radical-beta-00014.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;15 +output allyl_radical-beta-00015.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;16 +output allyl_radical-beta-00016.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;17 +output allyl_radical-beta-00017.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;18 +output allyl_radical-beta-00018.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;19 +output allyl_radical-beta-00019.cube +end +task dplot + +dplot +vectors locorb.movecs +limitxyz +-5.34417006 5.52527261 50 +-6.1514188 6.17304362 50 +-4.0 4.0 50 +gaussian +spin beta +orbitals view;1;20 +output allyl_radical-beta-00020.cube +end +task dplot diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw new file mode 100644 index 0000000000..26f08b90e7 --- /dev/null +++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw @@ -0,0 +1,33 @@ +start testjob + +title "allylic_radical IBO localization" + +geometry units angstrom +C -0.25784636 1.21851111 0.00000000 +H -1.34417006 1.24248062 0.00000000 +H 0.25678777 2.17304362 0.00000000 +C 0.43614025 0.01428420 0.00000000 +H 1.52527261 0.06222464 0.00000000 +C -0.14953749 -1.24624893 0.00000000 +H -1.22943924 -1.36577805 0.00000000 +H 0.44767502 -2.15141880 0.00000000 +end + +basis "ao basis" + * library 6-31G* +end + +basis "iao basis" + * library STO-6G + end + +dft + xc b3lyp + mult 2 +end + +property +localization ibo 2 +end + +task dft property diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out new file mode 100644 index 0000000000..6f2442a105 --- /dev/null +++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out @@ -0,0 +1,1985 @@ +running on 6 processors + argument 1 = allyl_radical.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = ja04 + program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem + date = Wed Dec 27 15:42:46 2023 + + compiled = Wed_Dec_27_15:35:48_2023 + source = /home/workspace/jochena/nwchem/loc-unr-pr + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5262-g4cee1d3a03 + ga revision = 5.8.0 + use scalapack = F + input = allyl_radical.nw + prefix = testjob. + data base = ./testjob.db + status = startup + nproc = 5 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /tmp + + + + + NWChem Input Module + ------------------- + + + allylic_radical IBO localization + -------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 1.23356930 0.00000000 -0.19643284 + 2 H 1.0000 1.30539041 0.00000000 -1.28059891 + 3 H 1.0000 2.16433665 0.00000000 0.36003805 + 4 C 6.0000 0.00000000 0.00000000 0.44401841 + 5 H 1.0000 0.00000000 0.00000000 1.53420536 + 6 C 6.0000 -1.23356930 0.00000000 -0.19643284 + 7 H 1.0000 -1.30539041 0.00000000 -1.28059891 + 8 H 1.0000 -2.16433665 0.00000000 0.36003805 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 64.6894447651 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 -0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08654 + 2 Stretch 1 3 1.08443 + 3 Stretch 1 4 1.38992 + 4 Stretch 4 5 1.09019 + 5 Stretch 4 6 1.38992 + 6 Stretch 6 7 1.08654 + 7 Stretch 6 8 1.08443 + 8 Bend 1 4 5 117.43768 + 9 Bend 1 4 6 125.12463 + 10 Bend 2 1 3 117.08357 + 11 Bend 2 1 4 121.22773 + 12 Bend 3 1 4 121.68870 + 13 Bend 4 6 7 121.22773 + 14 Bend 4 6 8 121.68870 + 15 Bend 5 4 6 117.43768 + 16 Bend 7 6 8 117.08357 + 17 Torsion 1 4 6 7 0.00000 + 18 Torsion 1 4 6 8 180.00000 + 19 Torsion 2 1 4 5 180.00000 + 20 Torsion 2 1 4 6 0.00000 + 21 Torsion 3 1 4 5 0.00000 + 22 Torsion 3 1 4 6 180.00000 + 23 Torsion 5 4 6 7 180.00000 + 24 Torsion 5 4 6 8 0.00000 + + + XYZ format geometry + ------------------- + 8 + geometry + C 1.23356930 0.00000000 -0.19643284 + H 1.30539041 0.00000000 -1.28059891 + H 2.16433665 0.00000000 0.36003805 + C 0.00000000 0.00000000 0.44401841 + H 0.00000000 0.00000000 1.53420536 + C -1.23356930 0.00000000 -0.19643284 + H -1.30539041 0.00000000 -1.28059891 + H -2.16433665 0.00000000 0.36003805 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.05327 | 1.08654 + 3 H | 1 C | 2.04927 | 1.08443 + 4 C | 1 C | 2.62656 | 1.38992 + 5 H | 4 C | 2.06015 | 1.09019 + 6 C | 4 C | 2.62656 | 1.38992 + 7 H | 6 C | 2.05327 | 1.08654 + 8 H | 6 C | 2.04927 | 1.08443 + ------------------------------------------------------------------------------ + number of included internuclear distances: 7 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 117.08 + 2 H | 1 C | 4 C | 121.23 + 3 H | 1 C | 4 C | 121.69 + 1 C | 4 C | 5 H | 117.44 + 1 C | 4 C | 6 C | 125.12 + 5 H | 4 C | 6 C | 117.44 + 4 C | 6 C | 7 H | 121.23 + 4 C | 6 C | 8 H | 121.69 + 7 H | 6 C | 8 H | 117.08 + ------------------------------------------------------------------------------ + number of included internuclear angles: 9 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + + + + Summary of "iao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * STO-6G on all atoms + + + NWChem Property Module + ---------------------- + + + allylic_radical IBO localization + + + NWChem DFT Module + ----------------- + + + allylic_radical IBO localization + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 25 + a2 5 + b1 18 + b2 7 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 23 + Alpha electrons : 12 + Beta electrons : 11 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 55 + number of shells: 28 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + H 0.35 60 11.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -115.47192514 + + Non-variational initial energy + ------------------------------ + + Total energy = -117.175105 + 1-e energy = -281.394383 + 2-e energy = 99.529834 + HOMO = -0.147082 + LUMO = 0.082612 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Integral file = /tmp/testjob.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 27610 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.289D+04 #integrals = 3.559D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /tmp/testjob.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 147215 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.70 25698824 + Stack Space remaining (MW): 26.21 26213652 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -117.2264534786 -1.82D+02 4.20D-03 7.87D-02 0.2 + 4.37D-03 7.80D-02 + d= 0,ls=0.0,diis 2 -117.2587196631 -3.23D-02 7.78D-04 1.26D-03 0.2 + 1.07D-03 1.84D-03 + d= 0,ls=0.0,diis 3 -117.2598149263 -1.10D-03 4.64D-04 8.89D-04 0.3 + 2.72D-04 3.90D-04 + d= 0,ls=0.0,diis 4 -117.2602063095 -3.91D-04 8.96D-05 3.18D-05 0.3 + 2.25D-04 1.42D-04 + d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.4 + 7.98D-05 6.96D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -117.2603166651 -2.25D-05 3.71D-05 4.15D-06 0.4 + 6.09D-05 7.84D-06 + d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.5 + 8.81D-06 1.11D-07 + d= 0,ls=0.0,diis 8 -117.2603216043 -6.36D-08 4.92D-06 1.14D-07 0.5 + 6.04D-06 1.72D-07 + + + Total DFT energy = -117.260321604256 + One electron energy = -284.181892325080 + Coulomb energy = 120.312079357638 + Exchange-Corr. energy = -18.079953401880 + Nuclear repulsion energy = 64.689444765066 + + Numeric. integr. density = 23.000000853283 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 6.0 6.0 + a2 1.0 0.0 + b1 4.0 4.0 + b2 1.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019144D+01 Symmetry=a1 + MO Center= -5.4D-18, 0.0D+00, 3.9D-01, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.952067 4 C s 1 0.198740 1 C s + 37 0.198740 6 C s 21 0.046701 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.019007D+01 Symmetry=b1 + MO Center= 1.6D-10, -5.1D-18, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701862 1 C s 37 -0.701862 6 C s + 2 0.035620 1 C s 38 -0.035620 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.018994D+01 Symmetry=a1 + MO Center= -1.6D-10, 1.5D-26, -1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673109 1 C s 37 0.673109 6 C s + 20 -0.281663 4 C s 2 0.034080 1 C s + 38 0.034080 6 C s + + Vector 4 Occ=1.000000D+00 E=-7.875894D-01 Symmetry=a1 + MO Center= 3.4D-17, 2.2D-32, 8.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.309509 4 C s 2 0.226557 1 C s + 38 0.226557 6 C s 6 0.188990 1 C s + 42 0.188990 6 C s 25 0.181774 4 C s + 20 -0.157778 4 C s 1 -0.116999 1 C s + 37 -0.116999 6 C s 35 0.078408 5 H s + + Vector 5 Occ=1.000000D+00 E=-6.775622D-01 Symmetry=b1 + MO Center= 4.8D-16, 1.6D-16, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.291922 1 C s 38 -0.291922 6 C s + 6 0.265325 1 C s 42 -0.265325 6 C s + 22 0.213375 4 C px 1 -0.146878 1 C s + 37 0.146878 6 C s 18 0.110854 3 H s + 54 -0.110854 8 H s 16 0.097001 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.546573D-01 Symmetry=a1 + MO Center= -3.2D-15, 1.4D-17, 4.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.244705 4 C s 25 0.225790 4 C s + 35 0.177421 5 H s 6 -0.162120 1 C s + 42 -0.162120 6 C s 24 0.153932 4 C pz + 2 -0.150295 1 C s 38 -0.150295 6 C s + 5 0.138568 1 C pz 41 0.138568 6 C pz + + Vector 7 Occ=1.000000D+00 E=-4.739162D-01 Symmetry=a1 + MO Center= 1.8D-15, -5.4D-32, 1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.272435 4 C pz 3 0.258895 1 C px + 39 -0.258895 6 C px 18 0.172194 3 H s + 54 0.172194 8 H s 5 0.134660 1 C pz + 41 0.134660 6 C pz 35 0.123062 5 H s + 19 0.110893 3 H s 55 0.110893 8 H s + + Vector 8 Occ=1.000000D+00 E=-4.318944D-01 Symmetry=b1 + MO Center= 5.9D-16, -8.2D-18, -4.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.304576 1 C pz 41 -0.304576 6 C pz + 22 0.302763 4 C px 16 -0.185944 2 H s + 52 0.185944 7 H s 17 -0.131875 2 H s + 53 0.131875 7 H s 3 -0.130192 1 C px + 39 -0.130192 6 C px 9 0.126798 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.826093D-01 Symmetry=b1 + MO Center= 9.6D-15, -4.4D-18, 4.8D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.319026 1 C px 39 0.319026 6 C px + 22 -0.255149 4 C px 18 0.204618 3 H s + 54 -0.204618 8 H s 19 0.195949 3 H s + 55 -0.195949 8 H s 7 0.125357 1 C px + 43 0.125357 6 C px 5 0.120630 1 C pz + + Vector 10 Occ=1.000000D+00 E=-3.580975D-01 Symmetry=a1 + MO Center= -8.6D-15, -1.4D-17, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.325098 4 C pz 5 -0.253720 1 C pz + 41 -0.253720 6 C pz 36 0.247735 5 H s + 35 0.239050 5 H s 17 0.183461 2 H s + 53 0.183461 7 H s 16 0.167195 2 H s + 52 0.167195 7 H s 28 0.095924 4 C pz + + Vector 11 Occ=1.000000D+00 E=-3.155329D-01 Symmetry=b2 + MO Center= -7.5D-15, -4.9D-16, 5.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.352195 4 C py 4 0.315364 1 C py + 40 0.315364 6 C py 8 0.215742 1 C py + 44 0.215742 6 C py 27 0.205267 4 C py + + Vector 12 Occ=1.000000D+00 E=-1.929868D-01 Symmetry=a2 + MO Center= 5.8D-15, -1.4D-17, -1.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.435275 1 C py 40 -0.435275 6 C py + 8 0.383745 1 C py 44 -0.383745 6 C py + 30 0.053428 4 C dxy + + Vector 13 Occ=0.000000D+00 E= 4.890987D-02 Symmetry=b2 + MO Center= 1.5D-15, -2.7D-16, 1.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.742887 4 C py 23 0.494038 4 C py + 8 -0.479756 1 C py 44 -0.479756 6 C py + 4 -0.283243 1 C py 40 -0.283243 6 C py + 11 -0.044094 1 C dxy 47 0.044094 6 C dxy + 14 0.029054 1 C dyz 50 0.029054 6 C dyz + + Vector 14 Occ=0.000000D+00 E= 1.104751D-01 Symmetry=a1 + MO Center= -1.6D-14, 9.3D-18, 6.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.062176 3 H s 55 1.062176 8 H s + 36 1.013713 5 H s 25 -0.950195 4 C s + 6 -0.888054 1 C s 42 -0.888054 6 C s + 7 -0.512130 1 C px 43 0.512130 6 C px + 28 -0.422910 4 C pz 17 0.361915 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.344455D-01 Symmetry=a1 + MO Center= 5.9D-15, -2.9D-17, -7.2D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.251323 2 H s 53 1.251323 7 H s + 36 -0.943937 5 H s 6 -0.877562 1 C s + 42 -0.877562 6 C s 9 0.569401 1 C pz + 45 0.569401 6 C pz 25 0.565100 4 C s + 28 0.278675 4 C pz 5 0.227735 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.506067D-01 Symmetry=b1 + MO Center= 1.1D-14, -1.0D-16, -4.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.774875 1 C s 42 -1.774875 6 C s + 17 -1.008690 2 H s 53 1.008690 7 H s + 19 -0.943304 3 H s 55 0.943304 8 H s + 26 -0.643813 4 C px 7 0.195376 1 C px + 43 0.195376 6 C px 2 0.138501 1 C s + + Vector 17 Occ=0.000000D+00 E= 1.954423D-01 Symmetry=b1 + MO Center= 1.9D-14, 4.7D-17, -2.9D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.319508 3 H s 55 -1.319508 8 H s + 17 -1.035376 2 H s 53 1.035376 7 H s + 9 -0.830809 1 C pz 45 0.830809 6 C pz + 7 -0.680088 1 C px 43 -0.680088 6 C px + 5 -0.238701 1 C pz 41 0.238701 6 C pz + + Vector 18 Occ=0.000000D+00 E= 1.999659D-01 Symmetry=a1 + MO Center= -3.5D-14, 4.1D-17, 7.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.196924 4 C s 36 -1.558443 5 H s + 19 0.966646 3 H s 55 0.966646 8 H s + 9 -0.957942 1 C pz 45 -0.957942 6 C pz + 28 0.747022 4 C pz 17 -0.703306 2 H s + 53 -0.703306 7 H s 6 -0.649042 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.087357D-01 Symmetry=a1 + MO Center= 2.7D-14, 3.6D-17, -2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.443353 4 C s 28 -2.413506 4 C pz + 7 2.043869 1 C px 43 -2.043869 6 C px + 6 -1.868957 1 C s 42 -1.868957 6 C s + 36 1.335345 5 H s 19 -0.863600 3 H s + 55 -0.863600 8 H s 17 0.503457 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.730297D-01 Symmetry=b1 + MO Center= -1.8D-14, 7.8D-18, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.400554 4 C px 6 -1.984631 1 C s + 42 1.984631 6 C s 9 -1.649824 1 C pz + 45 1.649824 6 C pz 7 1.581122 1 C px + 43 1.581122 6 C px 17 -1.070686 2 H s + 53 1.070686 7 H s 22 0.359473 4 C px + + Vector 21 Occ=0.000000D+00 E= 4.993834D-01 Symmetry=b1 + MO Center= 5.0D-15, 2.9D-16, 3.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.032454 4 C px 7 -0.495359 1 C px + 43 -0.495359 6 C px 22 -0.476636 4 C px + 9 0.405745 1 C pz 45 -0.405745 6 C pz + 6 -0.372762 1 C s 42 0.372762 6 C s + 5 -0.338940 1 C pz 41 0.338940 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.173637D-01 Symmetry=a1 + MO Center= -1.1D-16, 1.9D-16, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.582212 1 C px 43 -0.582212 6 C px + 3 -0.509268 1 C px 39 0.509268 6 C px + 18 -0.288713 3 H s 54 -0.288713 8 H s + 2 0.250541 1 C s 38 0.250541 6 C s + 6 -0.245895 1 C s 42 -0.245895 6 C s + + Vector 23 Occ=0.000000D+00 E= 5.255651D-01 Symmetry=b2 + MO Center= 9.0D-17, -2.6D-16, -1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678296 1 C py 40 0.678296 6 C py + 8 -0.672551 1 C py 44 -0.672551 6 C py + 23 0.408212 4 C py 27 -0.163960 4 C py + 33 -0.061001 4 C dyz 11 -0.034594 1 C dxy + 47 0.034594 6 C dxy 14 0.031037 1 C dyz + + Vector 24 Occ=0.000000D+00 E= 5.897374D-01 Symmetry=a2 + MO Center= -6.1D-16, -2.6D-15, -2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.872708 1 C py 44 -0.872708 6 C py + 4 -0.746595 1 C py 40 0.746595 6 C py + 30 -0.101783 4 C dxy 11 0.049938 1 C dxy + 47 0.049938 6 C dxy + + Vector 25 Occ=0.000000D+00 E= 6.216112D-01 Symmetry=a1 + MO Center= -1.2D-14, 9.7D-16, 5.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.160720 4 C s 21 -0.593664 4 C s + 35 -0.541803 5 H s 2 -0.533280 1 C s + 38 -0.533280 6 C s 6 0.493805 1 C s + 42 0.493805 6 C s 9 0.427398 1 C pz + 45 0.427398 6 C pz 18 -0.301836 3 H s + + Vector 26 Occ=0.000000D+00 E= 6.440811D-01 Symmetry=a1 + MO Center= -7.8D-16, 4.3D-17, -3.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.879404 4 C s 9 -0.718417 1 C pz + 45 -0.718417 6 C pz 6 0.540189 1 C s + 42 0.540189 6 C s 21 -0.513749 4 C s + 7 0.488187 1 C px 43 -0.488187 6 C px + 16 -0.419258 2 H s 52 -0.419258 7 H s + + Vector 27 Occ=0.000000D+00 E= 6.575335D-01 Symmetry=b1 + MO Center= 1.4D-14, 2.2D-15, -1.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.803179 4 C px 22 -0.674073 4 C px + 7 0.659369 1 C px 43 0.659369 6 C px + 6 0.523118 1 C s 42 -0.523118 6 C s + 16 -0.379205 2 H s 52 0.379205 7 H s + 18 -0.357264 3 H s 54 0.357264 8 H s + + Vector 28 Occ=0.000000D+00 E= 6.633980D-01 Symmetry=b2 + MO Center= 3.6D-16, -5.2D-16, 4.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.581315 4 C py 23 -0.996718 4 C py + 8 -0.751345 1 C py 44 -0.751345 6 C py + 4 0.321506 1 C py 40 0.321506 6 C py + 11 0.047041 1 C dxy 47 -0.047041 6 C dxy + 33 0.044518 4 C dyz + + Vector 29 Occ=0.000000D+00 E= 8.464557D-01 Symmetry=a1 + MO Center= 1.7D-15, -4.0D-18, -5.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.301288 4 C pz 9 -1.764844 1 C pz + 45 -1.764844 6 C pz 17 -1.494908 2 H s + 53 -1.494908 7 H s 6 1.073629 1 C s + 19 1.071625 3 H s 42 1.073629 6 C s + 55 1.071625 8 H s 7 -1.033651 1 C px + + Vector 30 Occ=0.000000D+00 E= 8.626675D-01 Symmetry=b1 + MO Center= 2.2D-15, -1.1D-17, -1.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.619782 1 C pz 45 -1.619782 6 C pz + 19 -1.493012 3 H s 55 1.493012 8 H s + 17 1.129982 2 H s 53 -1.129982 7 H s + 7 0.916104 1 C px 43 0.916104 6 C px + 26 -0.713957 4 C px 5 -0.676726 1 C pz + + Vector 31 Occ=0.000000D+00 E= 8.833233D-01 Symmetry=a1 + MO Center= -1.7D-16, -1.8D-17, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.486162 4 C pz 36 -2.429060 5 H s + 24 -0.937162 4 C pz 6 0.828182 1 C s + 42 0.828182 6 C s 35 0.715027 5 H s + 21 -0.581910 4 C s 25 0.523518 4 C s + 7 -0.481149 1 C px 43 0.481149 6 C px + + Vector 32 Occ=0.000000D+00 E= 9.215954D-01 Symmetry=a1 + MO Center= 2.8D-16, 9.9D-17, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.242249 4 C s 19 -1.175595 3 H s + 55 -1.175595 8 H s 6 1.120802 1 C s + 42 1.120802 6 C s 7 0.857390 1 C px + 43 -0.857390 6 C px 2 -0.718653 1 C s + 38 -0.718653 6 C s 17 -0.588252 2 H s + + Vector 33 Occ=0.000000D+00 E= 9.405175D-01 Symmetry=b1 + MO Center= -3.4D-15, -4.5D-17, -4.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.588414 4 C px 7 1.422824 1 C px + 43 1.422824 6 C px 17 -1.163193 2 H s + 53 1.163193 7 H s 9 -1.151413 1 C pz + 45 1.151413 6 C pz 6 -1.014710 1 C s + 42 1.014710 6 C s 19 -0.679485 3 H s + + Vector 34 Occ=0.000000D+00 E= 9.945514D-01 Symmetry=b1 + MO Center= -5.0D-15, 1.1D-16, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.130016 1 C s 42 -4.130016 6 C s + 26 -2.570724 4 C px 2 -1.394886 1 C s + 38 1.394886 6 C s 7 -0.768769 1 C px + 43 -0.768769 6 C px 17 -0.677197 2 H s + 53 0.677197 7 H s 19 -0.563915 3 H s + + Vector 35 Occ=0.000000D+00 E= 1.116321D+00 Symmetry=b1 + MO Center= 1.8D-13, 2.9D-18, -2.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.458815 4 C px 9 -2.391694 1 C pz + 45 2.391694 6 C pz 6 -2.088155 1 C s + 42 2.088155 6 C s 19 0.752081 3 H s + 55 -0.752081 8 H s 17 -0.653128 2 H s + 53 0.653128 7 H s 18 0.570703 3 H s + + Vector 36 Occ=0.000000D+00 E= 1.136036D+00 Symmetry=a1 + MO Center= -1.9D-13, 1.3D-16, 3.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 6.019867 4 C s 6 -3.465096 1 C s + 42 -3.465096 6 C s 21 -1.571328 4 C s + 2 0.999257 1 C s 38 0.999257 6 C s + 9 -0.902995 1 C pz 45 -0.902995 6 C pz + 7 0.707987 1 C px 43 -0.707987 6 C px + + Vector 37 Occ=0.000000D+00 E= 1.324032D+00 Symmetry=a1 + MO Center= 1.7D-14, -2.4D-17, 3.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 4.802933 4 C pz 25 -3.657206 4 C s + 6 3.150575 1 C s 42 3.150575 6 C s + 7 -1.831442 1 C px 43 1.831442 6 C px + 36 -1.471117 5 H s 9 -1.452212 1 C pz + 45 -1.452212 6 C pz 21 0.836613 4 C s + + Vector 38 Occ=0.000000D+00 E= 1.363767D+00 Symmetry=a2 + MO Center= 9.5D-17, -1.9D-18, 6.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.977038 4 C dxy 11 -0.612249 1 C dxy + 47 -0.612249 6 C dxy 14 0.514480 1 C dyz + 50 -0.514480 6 C dyz 4 -0.125983 1 C py + 40 0.125983 6 C py + + Vector 39 Occ=0.000000D+00 E= 1.464994D+00 Symmetry=b2 + MO Center= 1.9D-15, -1.1D-18, 1.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.122325 4 C dyz 11 0.751855 1 C dxy + 47 -0.751855 6 C dxy 14 0.289870 1 C dyz + 50 0.289870 6 C dyz 23 0.147716 4 C py + 4 0.045745 1 C py 40 0.045745 6 C py + 27 -0.039799 4 C py + + Vector 40 Occ=0.000000D+00 E= 1.662901D+00 Symmetry=a2 + MO Center= -3.1D-15, -6.8D-17, -2.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.969638 1 C dyz 50 -0.969638 6 C dyz + 11 0.748505 1 C dxy 47 0.748505 6 C dxy + 8 -0.046891 1 C py 44 0.046891 6 C py + 4 0.032141 1 C py 40 -0.032141 6 C py + 30 -0.026174 4 C dxy + + Vector 41 Occ=0.000000D+00 E= 1.708594D+00 Symmetry=b2 + MO Center= 1.0D-15, 3.2D-19, -1.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.186376 1 C dyz 50 1.186376 6 C dyz + 33 -0.446334 4 C dyz 27 -0.161436 4 C py + 8 0.112504 1 C py 44 0.112504 6 C py + 23 -0.088939 4 C py 11 -0.053411 1 C dxy + 47 0.053411 6 C dxy 4 -0.049333 1 C py + + Vector 42 Occ=0.000000D+00 E= 1.855904D+00 Symmetry=a1 + MO Center= 1.4D-16, 2.2D-17, 7.4D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.528929 4 C s 32 -0.617958 4 C dyy + 28 -0.600888 4 C pz 13 -0.573473 1 C dyy + 49 -0.573473 6 C dyy 7 0.504617 1 C px + 43 -0.504617 6 C px 21 -0.498308 4 C s + 34 0.435676 4 C dzz 18 -0.328060 3 H s + + Vector 43 Occ=0.000000D+00 E= 1.913622D+00 Symmetry=b1 + MO Center= -1.5D-15, -8.9D-18, 7.1D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.107155 4 C dxz 26 -0.487225 4 C px + 15 0.437988 1 C dzz 51 -0.437988 6 C dzz + 10 -0.414988 1 C dxx 46 0.414988 6 C dxx + 16 -0.394860 2 H s 52 0.394860 7 H s + 2 0.273865 1 C s 38 -0.273865 6 C s + + Vector 44 Occ=0.000000D+00 E= 1.947782D+00 Symmetry=a1 + MO Center= 2.4D-15, -6.9D-18, 1.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.127875 4 C pz 12 0.756990 1 C dxz + 48 -0.756990 6 C dxz 35 -0.626151 5 H s + 25 -0.561612 4 C s 34 0.554063 4 C dzz + 29 -0.512869 4 C dxx 21 0.399315 4 C s + 6 0.312872 1 C s 42 0.312872 6 C s + + Vector 45 Occ=0.000000D+00 E= 2.101913D+00 Symmetry=b1 + MO Center= 4.0D-15, 5.3D-17, -1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.367107 1 C s 42 -1.367107 6 C s + 26 -0.975344 4 C px 13 -0.658017 1 C dyy + 49 0.658017 6 C dyy 12 0.653829 1 C dxz + 48 0.653829 6 C dxz 18 -0.535185 3 H s + 54 0.535185 8 H s 15 0.372899 1 C dzz + + Vector 46 Occ=0.000000D+00 E= 2.189658D+00 Symmetry=b2 + MO Center= -2.6D-16, 7.0D-17, 5.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.336057 4 C dyz 11 -1.065414 1 C dxy + 47 1.065414 6 C dxy 27 -0.440012 4 C py + 8 0.249083 1 C py 44 0.249083 6 C py + 14 0.221783 1 C dyz 50 0.221783 6 C dyz + 23 -0.096204 4 C py 4 0.026693 1 C py + + Vector 47 Occ=0.000000D+00 E= 2.216936D+00 Symmetry=a1 + MO Center= 3.2D-17, 8.4D-18, -1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.667641 1 C dxz 48 -0.667641 6 C dxz + 15 0.609105 1 C dzz 25 -0.606195 4 C s + 51 0.609105 6 C dzz 21 0.586217 4 C s + 16 -0.460339 2 H s 52 -0.460339 7 H s + 32 0.444709 4 C dyy 6 0.390761 1 C s + + Vector 48 Occ=0.000000D+00 E= 2.314741D+00 Symmetry=b1 + MO Center= -5.0D-15, 4.4D-18, -1.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.192320 1 C dxz 48 1.192320 6 C dxz + 6 -0.791078 1 C s 42 0.791078 6 C s + 7 0.786820 1 C px 43 0.786820 6 C px + 22 0.612468 4 C px 16 0.415523 2 H s + 52 -0.415523 7 H s 13 0.399540 1 C dyy + + Vector 49 Occ=0.000000D+00 E= 2.443102D+00 Symmetry=a2 + MO Center= 2.9D-16, 1.6D-17, 1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.654040 4 C dxy 11 0.862748 1 C dxy + 47 0.862748 6 C dxy 14 -0.609110 1 C dyz + 50 0.609110 6 C dyz 8 -0.129900 1 C py + 44 0.129900 6 C py 4 -0.085619 1 C py + 40 0.085619 6 C py + + Vector 50 Occ=0.000000D+00 E= 2.533427D+00 Symmetry=a1 + MO Center= 1.5D-14, -1.1D-17, 9.2D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.191104 4 C s 6 -1.848199 1 C s + 42 -1.848199 6 C s 28 -0.997763 4 C pz + 32 -0.859842 4 C dyy 7 0.757279 1 C px + 43 -0.757279 6 C px 10 -0.669902 1 C dxx + 46 -0.669902 6 C dxx 13 0.523227 1 C dyy + + Vector 51 Occ=0.000000D+00 E= 2.778110D+00 Symmetry=b1 + MO Center= -1.7D-14, 1.1D-18, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.994653 4 C dxz 26 1.832278 4 C px + 6 -1.425226 1 C s 42 1.425226 6 C s + 9 -0.772377 1 C pz 45 0.772377 6 C pz + 10 -0.693518 1 C dxx 46 0.693518 6 C dxx + 22 0.587356 4 C px 7 0.580886 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.904610D+00 Symmetry=a1 + MO Center= 1.6D-15, 6.5D-18, 1.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.749688 4 C s 12 1.130343 1 C dxz + 48 -1.130343 6 C dxz 29 1.052800 4 C dxx + 6 -0.892805 1 C s 42 -0.892805 6 C s + 34 -0.815443 4 C dzz 28 -0.760417 4 C pz + 7 0.527528 1 C px 43 -0.527528 6 C px + + Vector 53 Occ=0.000000D+00 E= 4.069168D+00 Symmetry=a1 + MO Center= -1.5D-13, 3.4D-18, 3.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.860006 4 C s 2 1.783752 1 C s + 38 1.783752 6 C s 32 -1.118573 4 C dyy + 34 -1.063242 4 C dzz 15 -1.026317 1 C dzz + 51 -1.026317 6 C dzz 13 -1.011424 1 C dyy + 49 -1.011424 6 C dyy 10 -1.005816 1 C dxx + + Vector 54 Occ=0.000000D+00 E= 4.132941D+00 Symmetry=b1 + MO Center= 1.3D-13, -3.6D-17, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.109301 1 C s 38 -2.109301 6 C s + 6 1.402044 1 C s 10 -1.403387 1 C dxx + 42 -1.402044 6 C s 46 1.403387 6 C dxx + 13 -1.300055 1 C dyy 15 -1.305840 1 C dzz + 49 1.300055 6 C dyy 51 1.305840 6 C dzz + + Vector 55 Occ=0.000000D+00 E= 4.378798D+00 Symmetry=a1 + MO Center= 2.2D-14, 6.3D-18, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.305576 4 C s 25 2.249791 4 C s + 29 -1.981788 4 C dxx 34 -1.533685 4 C dzz + 6 -1.404717 1 C s 32 -1.411679 4 C dyy + 42 -1.404717 6 C s 2 -1.226340 1 C s + 38 -1.226340 6 C s 10 1.041020 1 C dxx + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.019474D+01 Symmetry=a1 + MO Center= -3.1D-16, -5.6D-29, 4.4D-01, r^2= 3.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.992296 4 C s 21 0.049641 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.018112D+01 Symmetry=b1 + MO Center= -6.3D-10, -3.2D-18, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.702106 1 C s 37 -0.702106 6 C s + 2 0.033995 1 C s 38 -0.033995 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.018110D+01 Symmetry=a1 + MO Center= 6.3D-10, 8.6D-26, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701782 1 C s 37 0.701782 6 C s + 2 0.033779 1 C s 38 0.033779 6 C s + 20 -0.029557 4 C s + + Vector 4 Occ=1.000000D+00 E=-7.769008D-01 Symmetry=a1 + MO Center= -9.4D-15, -1.9D-17, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.331598 4 C s 25 0.223429 4 C s + 2 0.209418 1 C s 38 0.209418 6 C s + 20 -0.167496 4 C s 6 0.155659 1 C s + 42 0.155659 6 C s 1 -0.109586 1 C s + 37 -0.109586 6 C s 35 0.085654 5 H s + + Vector 5 Occ=1.000000D+00 E=-6.523638D-01 Symmetry=b1 + MO Center= 8.0D-16, -2.0D-16, -1.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.283500 1 C s 38 -0.283500 6 C s + 6 0.227390 1 C s 42 -0.227390 6 C s + 22 0.225704 4 C px 1 -0.143150 1 C s + 37 0.143150 6 C s 18 0.118511 3 H s + 54 -0.118511 8 H s 16 0.101912 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.479289D-01 Symmetry=a1 + MO Center= 8.5D-15, -1.2D-16, 7.0D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.227759 4 C s 25 0.206542 4 C s + 35 0.176909 5 H s 24 0.171048 4 C pz + 2 -0.156381 1 C s 38 -0.156381 6 C s + 6 -0.149238 1 C s 42 -0.149238 6 C s + 16 -0.142813 2 H s 52 -0.142813 7 H s + + Vector 7 Occ=1.000000D+00 E=-4.691647D-01 Symmetry=a1 + MO Center= -1.9D-15, -6.5D-32, 2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.277367 4 C pz 3 0.256734 1 C px + 39 -0.256734 6 C px 18 0.179240 3 H s + 54 0.179240 8 H s 5 0.122014 1 C pz + 19 0.122187 3 H s 35 0.122149 5 H s + 41 0.122014 6 C pz 55 0.122187 8 H s + + Vector 8 Occ=1.000000D+00 E=-4.259626D-01 Symmetry=b1 + MO Center= -2.0D-15, -1.3D-18, -4.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.310586 4 C px 5 0.296500 1 C pz + 41 -0.296500 6 C pz 16 -0.191491 2 H s + 52 0.191491 7 H s 17 -0.142955 2 H s + 53 0.142955 7 H s 3 -0.129585 1 C px + 39 -0.129585 6 C px 9 0.116956 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.768311D-01 Symmetry=b1 + MO Center= 7.8D-16, 5.4D-33, 5.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310358 1 C px 39 0.310358 6 C px + 22 -0.261922 4 C px 18 0.209723 3 H s + 19 0.209612 3 H s 54 -0.209723 8 H s + 55 -0.209612 8 H s 5 0.120007 1 C pz + 41 -0.120007 6 C pz 7 0.115093 1 C px + + Vector 10 Occ=1.000000D+00 E=-3.555026D-01 Symmetry=a1 + MO Center= 3.1D-15, 2.0D-17, 9.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.323425 4 C pz 5 -0.251006 1 C pz + 41 -0.251006 6 C pz 36 0.242927 5 H s + 35 0.232571 5 H s 17 0.193946 2 H s + 53 0.193946 7 H s 16 0.172854 2 H s + 52 0.172854 7 H s 18 -0.097878 3 H s + + Vector 11 Occ=1.000000D+00 E=-2.835423D-01 Symmetry=b2 + MO Center= 5.4D-16, -1.5D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.442357 4 C py 27 0.298528 4 C py + 4 0.239399 1 C py 40 0.239399 6 C py + 8 0.163551 1 C py 44 0.163551 6 C py + + Vector 12 Occ=0.000000D+00 E=-6.761653D-02 Symmetry=a2 + MO Center= -3.0D-15, 1.5D-16, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.428097 1 C py 44 -0.428097 6 C py + 4 0.394844 1 C py 40 -0.394844 6 C py + 30 0.060469 4 C dxy + + Vector 13 Occ=0.000000D+00 E= 7.656088D-02 Symmetry=b2 + MO Center= 2.7D-15, -1.8D-17, 4.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.697685 4 C py 8 -0.549964 1 C py + 44 -0.549964 6 C py 23 0.446269 4 C py + 4 -0.291966 1 C py 40 -0.291966 6 C py + 33 0.035516 4 C dyz 11 -0.034002 1 C dxy + 47 0.034002 6 C dxy 14 0.025565 1 C dyz + + Vector 14 Occ=0.000000D+00 E= 1.140651D-01 Symmetry=a1 + MO Center= 9.5D-17, 1.1D-17, 8.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.200264 5 H s 25 1.141660 4 C s + 19 -1.010472 3 H s 55 -1.010472 8 H s + 6 0.711198 1 C s 42 0.711198 6 C s + 7 0.513141 1 C px 43 -0.513141 6 C px + 28 0.470279 4 C pz 24 0.240722 4 C pz + + Vector 15 Occ=0.000000D+00 E= 1.390082D-01 Symmetry=a1 + MO Center= 3.3D-14, 2.0D-18, -9.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.297363 2 H s 53 1.297363 7 H s + 6 -0.992114 1 C s 42 -0.992114 6 C s + 36 -0.785627 5 H s 9 0.576911 1 C pz + 45 0.576911 6 C pz 25 0.365577 4 C s + 28 0.229626 4 C pz 5 0.220610 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.597482D-01 Symmetry=b1 + MO Center= -2.8D-14, 4.2D-17, -4.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.773036 1 C s 42 -1.773036 6 C s + 17 -1.015291 2 H s 53 1.015291 7 H s + 19 -0.971727 3 H s 55 0.971727 8 H s + 26 -0.614711 4 C px 7 0.227097 1 C px + 43 0.227097 6 C px 2 0.138620 1 C s + + Vector 17 Occ=0.000000D+00 E= 1.995138D-01 Symmetry=b1 + MO Center= 1.2D-13, 6.8D-17, -3.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.311277 3 H s 55 -1.311277 8 H s + 17 -1.056658 2 H s 53 1.056658 7 H s + 9 -0.842794 1 C pz 45 0.842794 6 C pz + 7 -0.679599 1 C px 43 -0.679599 6 C px + 5 -0.239504 1 C pz 41 0.239504 6 C pz + + Vector 18 Occ=0.000000D+00 E= 2.028556D-01 Symmetry=a1 + MO Center= -1.3D-13, 2.0D-16, 7.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.099978 4 C s 36 -1.526444 5 H s + 19 1.035244 3 H s 55 1.035244 8 H s + 9 -0.962849 1 C pz 45 -0.962849 6 C pz + 28 0.760791 4 C pz 17 -0.696301 2 H s + 53 -0.696301 7 H s 6 -0.667051 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.114851D-01 Symmetry=a1 + MO Center= 7.9D-15, 3.5D-17, -2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.500319 4 C s 28 -2.411788 4 C pz + 7 2.047145 1 C px 43 -2.047145 6 C px + 6 -1.910944 1 C s 42 -1.910944 6 C s + 36 1.309739 5 H s 19 -0.834764 3 H s + 55 -0.834764 8 H s 17 0.516670 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.768865D-01 Symmetry=b1 + MO Center= -4.8D-15, 9.6D-18, -1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.437614 4 C px 6 -2.016033 1 C s + 42 2.016033 6 C s 9 -1.656339 1 C pz + 45 1.656339 6 C pz 7 1.582232 1 C px + 43 1.582232 6 C px 17 -1.059208 2 H s + 53 1.059208 7 H s 22 0.341559 4 C px + + Vector 21 Occ=0.000000D+00 E= 5.028433D-01 Symmetry=b1 + MO Center= -1.9D-15, -1.3D-16, 3.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.021134 4 C px 7 -0.505202 1 C px + 43 -0.505202 6 C px 22 -0.485513 4 C px + 9 0.404882 1 C pz 45 -0.404882 6 C pz + 6 -0.364198 1 C s 42 0.364198 6 C s + 5 -0.332847 1 C pz 41 0.332847 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.202561D-01 Symmetry=a1 + MO Center= 2.0D-15, 5.0D-17, -2.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.555773 1 C px 43 -0.555773 6 C px + 3 -0.501161 1 C px 39 0.501161 6 C px + 18 -0.290099 3 H s 54 -0.290099 8 H s + 16 0.250158 2 H s 52 0.250158 7 H s + 2 0.246382 1 C s 38 0.246382 6 C s + + Vector 23 Occ=0.000000D+00 E= 5.571645D-01 Symmetry=b2 + MO Center= 5.5D-15, 4.7D-16, 4.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.614597 1 C py 40 0.614597 6 C py + 23 0.597619 4 C py 27 -0.529409 4 C py + 8 -0.465392 1 C py 44 -0.465392 6 C py + 33 -0.075274 4 C dyz 11 -0.042663 1 C dxy + 47 0.042663 6 C dxy 14 0.028284 1 C dyz + + Vector 24 Occ=0.000000D+00 E= 6.241132D-01 Symmetry=a1 + MO Center= 3.8D-15, -1.8D-16, 6.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.099269 4 C s 35 -0.574098 5 H s + 21 -0.549661 4 C s 9 0.490151 1 C pz + 45 0.490151 6 C pz 2 -0.483123 1 C s + 38 -0.483123 6 C s 6 0.375126 1 C s + 42 0.375126 6 C s 5 -0.304644 1 C pz + + Vector 25 Occ=0.000000D+00 E= 6.352573D-01 Symmetry=a2 + MO Center= 1.4D-14, -4.4D-16, -2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.851980 1 C py 44 -0.851980 6 C py + 4 -0.767113 1 C py 40 0.767113 6 C py + 30 -0.114976 4 C dxy 11 0.050706 1 C dxy + 47 0.050706 6 C dxy + + Vector 26 Occ=0.000000D+00 E= 6.548109D-01 Symmetry=a1 + MO Center= 2.5D-14, -1.4D-15, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.052954 4 C s 9 -0.661538 1 C pz + 45 -0.661538 6 C pz 21 -0.605618 4 C s + 6 0.597462 1 C s 42 0.597462 6 C s + 7 0.524471 1 C px 43 -0.524471 6 C px + 16 -0.419259 2 H s 52 -0.419259 7 H s + + Vector 27 Occ=0.000000D+00 E= 6.662205D-01 Symmetry=b2 + MO Center= -2.0D-14, 1.2D-15, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.506410 4 C py 23 -0.881895 4 C py + 8 -0.865502 1 C py 44 -0.865502 6 C py + 4 0.471442 1 C py 40 0.471442 6 C py + 11 0.038261 1 C dxy 47 -0.038261 6 C dxy + 33 0.027194 4 C dyz + + Vector 28 Occ=0.000000D+00 E= 6.717053D-01 Symmetry=b1 + MO Center= -2.2D-14, 6.8D-16, -1.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.837672 4 C px 22 -0.700328 4 C px + 7 0.678637 1 C px 43 0.678637 6 C px + 6 0.495234 1 C s 42 -0.495234 6 C s + 16 -0.379357 2 H s 52 0.379357 7 H s + 18 -0.348244 3 H s 54 0.348244 8 H s + + Vector 29 Occ=0.000000D+00 E= 8.520725D-01 Symmetry=a1 + MO Center= -3.7D-15, -4.9D-17, -4.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.457751 4 C pz 9 -1.758125 1 C pz + 45 -1.758125 6 C pz 17 -1.449322 2 H s + 53 -1.449322 7 H s 36 -1.175460 5 H s + 19 1.098130 3 H s 55 1.098130 8 H s + 7 -1.077018 1 C px 43 1.077018 6 C px + + Vector 30 Occ=0.000000D+00 E= 8.688124D-01 Symmetry=b1 + MO Center= 4.3D-15, -8.1D-18, -1.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.597590 1 C pz 45 -1.597590 6 C pz + 19 -1.451285 3 H s 55 1.451285 8 H s + 17 1.143315 2 H s 53 -1.143315 7 H s + 7 0.883049 1 C px 43 0.883049 6 C px + 5 -0.687320 1 C pz 26 -0.684001 4 C px + + Vector 31 Occ=0.000000D+00 E= 8.814865D-01 Symmetry=a1 + MO Center= -1.2D-15, 3.0D-17, 1.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -2.366623 5 H s 28 2.321887 4 C pz + 24 -0.896338 4 C pz 6 0.747294 1 C s + 42 0.747294 6 C s 35 0.710213 5 H s + 25 0.617774 4 C s 21 -0.604905 4 C s + 7 -0.391498 1 C px 43 0.391498 6 C px + + Vector 32 Occ=0.000000D+00 E= 9.300733D-01 Symmetry=a1 + MO Center= 5.2D-16, -2.1D-16, -1.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.450458 4 C s 19 -1.125088 3 H s + 55 -1.125088 8 H s 6 0.986474 1 C s + 42 0.986474 6 C s 7 0.867397 1 C px + 43 -0.867397 6 C px 2 -0.691022 1 C s + 38 -0.691022 6 C s 17 -0.606399 2 H s + + Vector 33 Occ=0.000000D+00 E= 9.475574D-01 Symmetry=b1 + MO Center= -3.5D-15, -5.0D-17, -3.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.582639 4 C px 7 1.434236 1 C px + 43 1.434236 6 C px 17 -1.137535 2 H s + 53 1.137535 7 H s 9 -1.131585 1 C pz + 45 1.131585 6 C pz 6 -1.047775 1 C s + 42 1.047775 6 C s 19 -0.696168 3 H s + + Vector 34 Occ=0.000000D+00 E= 1.012077D+00 Symmetry=b1 + MO Center= 6.2D-15, -6.9D-17, -1.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.147133 1 C s 42 -4.147133 6 C s + 26 -2.585887 4 C px 2 -1.392914 1 C s + 38 1.392914 6 C s 7 -0.743497 1 C px + 43 -0.743497 6 C px 17 -0.655361 2 H s + 53 0.655361 7 H s 19 -0.582730 3 H s + + Vector 35 Occ=0.000000D+00 E= 1.121951D+00 Symmetry=b1 + MO Center= -8.1D-16, 1.4D-17, -3.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.426464 4 C px 9 -2.401597 1 C pz + 45 2.401597 6 C pz 6 -2.051000 1 C s + 42 2.051000 6 C s 19 0.769800 3 H s + 55 -0.769800 8 H s 17 -0.668465 2 H s + 53 0.668465 7 H s 18 0.566084 3 H s + + Vector 36 Occ=0.000000D+00 E= 1.142663D+00 Symmetry=a1 + MO Center= -1.3D-14, -1.2D-17, 3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.900483 4 C s 6 -3.482659 1 C s + 42 -3.482659 6 C s 21 -1.529561 4 C s + 2 1.026622 1 C s 38 1.026622 6 C s + 9 -0.906502 1 C pz 45 -0.906502 6 C pz + 7 0.666599 1 C px 43 -0.666599 6 C px + + Vector 37 Occ=0.000000D+00 E= 1.325929D+00 Symmetry=a1 + MO Center= 1.7D-15, -6.2D-18, 3.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 4.804745 4 C pz 25 -3.700914 4 C s + 6 3.192136 1 C s 42 3.192136 6 C s + 7 -1.833731 1 C px 43 1.833731 6 C px + 36 -1.464407 5 H s 9 -1.452669 1 C pz + 45 -1.452669 6 C pz 21 0.853267 4 C s + + Vector 38 Occ=0.000000D+00 E= 1.385096D+00 Symmetry=a2 + MO Center= -3.8D-17, 3.9D-18, 7.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.015955 4 C dxy 11 -0.593627 1 C dxy + 47 -0.593627 6 C dxy 14 0.495927 1 C dyz + 50 -0.495927 6 C dyz 4 -0.135300 1 C py + 40 0.135300 6 C py + + Vector 39 Occ=0.000000D+00 E= 1.478302D+00 Symmetry=b2 + MO Center= 1.2D-15, 5.3D-18, 1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.186783 4 C dyz 11 0.716035 1 C dxy + 47 -0.716035 6 C dxy 14 0.244057 1 C dyz + 50 0.244057 6 C dyz 23 0.144841 4 C py + 4 0.053246 1 C py 40 0.053246 6 C py + 27 -0.051846 4 C py + + Vector 40 Occ=0.000000D+00 E= 1.707307D+00 Symmetry=a2 + MO Center= 5.0D-15, -6.0D-17, -2.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.972016 1 C dyz 50 -0.972016 6 C dyz + 11 0.745555 1 C dxy 47 0.745555 6 C dxy + 8 -0.046443 1 C py 44 0.046443 6 C py + 4 0.032172 1 C py 40 -0.032172 6 C py + + Vector 41 Occ=0.000000D+00 E= 1.748061D+00 Symmetry=b2 + MO Center= -6.5D-15, 5.2D-17, -1.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.194517 1 C dyz 50 1.194517 6 C dyz + 33 -0.417132 4 C dyz 27 -0.150229 4 C py + 8 0.106413 1 C py 44 0.106413 6 C py + 23 -0.079890 4 C py 4 -0.048399 1 C py + 40 -0.048399 6 C py + + Vector 42 Occ=0.000000D+00 E= 1.878364D+00 Symmetry=a1 + MO Center= 1.7D-15, 7.6D-17, 1.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.584048 4 C s 32 -0.652518 4 C dyy + 34 0.526636 4 C dzz 13 -0.518691 1 C dyy + 49 -0.518691 6 C dyy 7 0.502139 1 C px + 43 -0.502139 6 C px 28 -0.489864 4 C pz + 21 -0.455578 4 C s 35 -0.428338 5 H s + + Vector 43 Occ=0.000000D+00 E= 1.918223D+00 Symmetry=b1 + MO Center= -9.7D-16, 3.3D-18, 2.7D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.116981 4 C dxz 26 -0.531814 4 C px + 15 0.451231 1 C dzz 51 -0.451231 6 C dzz + 16 -0.406581 2 H s 52 0.406581 7 H s + 10 -0.400554 1 C dxx 46 0.400554 6 C dxx + 3 -0.270794 1 C px 39 -0.270794 6 C px + + Vector 44 Occ=0.000000D+00 E= 1.954984D+00 Symmetry=a1 + MO Center= 1.1D-15, -9.5D-18, 1.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.205644 4 C pz 25 -0.818059 4 C s + 12 0.727418 1 C dxz 48 -0.727418 6 C dxz + 35 -0.566959 5 H s 29 -0.535841 4 C dxx + 34 0.486510 4 C dzz 21 0.461366 4 C s + 6 0.374202 1 C s 42 0.374202 6 C s + + Vector 45 Occ=0.000000D+00 E= 2.140517D+00 Symmetry=b1 + MO Center= 1.3D-15, 3.4D-17, -1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.269775 1 C s 42 -1.269775 6 C s + 26 -0.898428 4 C px 12 0.762604 1 C dxz + 48 0.762604 6 C dxz 13 -0.618942 1 C dyy + 49 0.618942 6 C dyy 18 -0.557648 3 H s + 54 0.557648 8 H s 15 0.329000 1 C dzz + + Vector 46 Occ=0.000000D+00 E= 2.208672D+00 Symmetry=b2 + MO Center= -1.8D-16, -9.9D-18, 3.6D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.288523 4 C dyz 11 -1.091455 1 C dxy + 47 1.091455 6 C dxy 27 -0.438209 4 C py + 8 0.248659 1 C py 44 0.248659 6 C py + 14 0.233511 1 C dyz 50 0.233511 6 C dyz + 23 -0.100501 4 C py 4 0.025523 1 C py + + Vector 47 Occ=0.000000D+00 E= 2.221835D+00 Symmetry=a1 + MO Center= -2.0D-15, 1.3D-17, -1.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.663944 1 C dxz 48 -0.663944 6 C dxz + 15 0.624799 1 C dzz 51 0.624799 6 C dzz + 21 0.559382 4 C s 25 -0.544353 4 C s + 16 -0.466969 2 H s 52 -0.466969 7 H s + 32 0.414591 4 C dyy 6 0.389316 1 C s + + Vector 48 Occ=0.000000D+00 E= 2.332996D+00 Symmetry=b1 + MO Center= -5.7D-15, -3.4D-17, -2.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.123845 1 C dxz 48 1.123845 6 C dxz + 6 -0.899150 1 C s 42 0.899150 6 C s + 7 0.791088 1 C px 43 0.791088 6 C px + 22 0.594867 4 C px 13 0.457673 1 C dyy + 49 -0.457673 6 C dyy 16 0.433024 2 H s + + Vector 49 Occ=0.000000D+00 E= 2.459175D+00 Symmetry=a2 + MO Center= 6.4D-16, 2.1D-17, 1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.629339 4 C dxy 11 0.878132 1 C dxy + 47 0.878132 6 C dxy 14 -0.620588 1 C dyz + 50 0.620588 6 C dyz 8 -0.129188 1 C py + 44 0.129188 6 C py 4 -0.086018 1 C py + 40 0.086018 6 C py + + Vector 50 Occ=0.000000D+00 E= 2.544212D+00 Symmetry=a1 + MO Center= -1.7D-15, 1.7D-17, 7.4D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.129233 4 C s 6 -1.842098 1 C s + 42 -1.842098 6 C s 28 -0.968728 4 C pz + 32 -0.832374 4 C dyy 7 0.738536 1 C px + 43 -0.738536 6 C px 10 -0.679052 1 C dxx + 46 -0.679052 6 C dxx 13 0.546774 1 C dyy + + Vector 51 Occ=0.000000D+00 E= 2.781456D+00 Symmetry=b1 + MO Center= 3.1D-15, -9.2D-19, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.986705 4 C dxz 26 1.837413 4 C px + 6 -1.437737 1 C s 42 1.437737 6 C s + 9 -0.774544 1 C pz 45 0.774544 6 C pz + 10 -0.700884 1 C dxx 46 0.700884 6 C dxx + 22 0.591318 4 C px 7 0.585709 1 C px + + Vector 52 Occ=0.000000D+00 E= 2.907000D+00 Symmetry=a1 + MO Center= 3.5D-15, 2.5D-18, 1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.747237 4 C s 12 1.134931 1 C dxz + 48 -1.134931 6 C dxz 29 1.045457 4 C dxx + 6 -0.893102 1 C s 42 -0.893102 6 C s + 34 -0.816603 4 C dzz 28 -0.756706 4 C pz + 7 0.527041 1 C px 43 -0.527041 6 C px + + Vector 53 Occ=0.000000D+00 E= 4.080901D+00 Symmetry=a1 + MO Center= -1.3D-13, -3.4D-19, 6.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.964956 4 C s 2 1.726785 1 C s + 38 1.726785 6 C s 32 -1.183113 4 C dyy + 34 -1.133883 4 C dzz 29 -1.084569 4 C dxx + 15 -0.982425 1 C dzz 51 -0.982425 6 C dzz + 13 -0.976638 1 C dyy 49 -0.976638 6 C dyy + + Vector 54 Occ=0.000000D+00 E= 4.156034D+00 Symmetry=b1 + MO Center= 1.6D-13, -2.0D-17, -2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.112558 1 C s 38 -2.112558 6 C s + 6 1.397836 1 C s 10 -1.401868 1 C dxx + 42 -1.397836 6 C s 46 1.401868 6 C dxx + 13 -1.301436 1 C dyy 15 -1.305459 1 C dzz + 49 1.301436 6 C dyy 51 1.305459 6 C dzz + + Vector 55 Occ=0.000000D+00 E= 4.383931D+00 Symmetry=a1 + MO Center= -2.4D-14, 1.3D-18, 1.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.212183 4 C s 25 2.210254 4 C s + 29 -1.932722 4 C dxx 34 -1.480857 4 C dzz + 6 -1.427963 1 C s 42 -1.427963 6 C s + 32 -1.356486 4 C dyy 2 -1.311905 1 C s + 38 -1.311905 6 C s 10 1.087728 1 C dxx + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.967 1.000 0.967 0.998 0.999 0.998 0.999 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.985 0.999 0.984 0.987 0.988 0.999 1.000 0.999 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 25 24 26 28 27 29 30 + overlap 1.000 1.000 0.975 0.999 0.992 0.992 0.999 0.976 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.997 0.999 0.999 1.000 1.000 0.999 1.000 1.000 0.998 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 0.999 0.990 0.999 0.992 0.995 0.999 0.999 0.996 1.000 0.999 + + + alpha 51 52 53 54 55 + beta 51 52 53 54 55 + overlap 1.000 1.000 0.999 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7823 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.01402197 + + moments of inertia (a.u.) + ------------------ + 32.956100368337 0.000000000000 0.000000000000 + 0.000000000000 209.357428735927 0.000000000000 + 0.000000000000 0.000000000000 176.401328367590 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.029417 0.297778 -0.268360 -0.000000 + + 2 2 0 0 -13.057064 -65.484941 -58.407650 110.835527 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 2 0 -16.001954 -9.089789 -6.912165 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.950424 -20.189863 -19.682288 26.921727 + + + Parallel integral file used 10 records with 0 large values + + + +-------------------------------------------------------------------------------- + + **************************** + *** ORBITAL LOCALIZATION *** + **************************** + + IAO-IBO localization + -------------------- + (occ and virt orbitals) + + UNRESTRICTED calculation + + ====== + Spin 1 + ====== + Basis "iao basis" -> "iao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.42737049E+02 0.009164 + 1 S 1.36180025E+02 0.049361 + 1 S 3.80982635E+01 0.168538 + 1 S 1.30877818E+01 0.370563 + 1 S 5.08236865E+00 0.416492 + 1 S 2.09320008E+00 0.130334 + + 2 S 3.04972395E+01 -0.013253 + 2 S 6.03619960E+00 -0.046992 + 2 S 1.87604634E+00 -0.033785 + 2 S 7.21782647E-01 0.250242 + 2 S 3.13470695E-01 0.595117 + 2 S 1.43686555E-01 0.240706 + + 3 P 3.04972395E+01 0.003760 + 3 P 6.03619960E+00 0.037679 + 3 P 1.87604634E+00 0.173897 + 3 P 7.21782647E-01 0.418036 + 3 P 3.13470695E-01 0.425860 + 3 P 1.43686555E-01 0.101708 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.55232212E+01 0.009164 + 1 S 6.51314373E+00 0.049361 + 1 S 1.82214290E+00 0.168538 + 1 S 6.25955266E-01 0.370563 + 1 S 2.43076747E-01 0.416492 + 1 S 1.00112428E-01 0.130334 + + + + Summary of "iao basis" -> "iao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C STO-6G 3 5 2s1p + H STO-6G 1 1 1s + + + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.2221048125 3.9203211801 0.00D+00 + 2 2.4899784549 1.8059074592 7.85D-01 + 3 2.0299572022 1.6763621491 3.03D-01 + 4 2.0299157899 1.6758137657 1.97D-02 + 5 2.0299156039 1.6758142444 6.02D-04 + 6 2.0299156263 1.6758142474 6.84D-06 + 7 2.0299156264 1.6758142474 6.10D-08 + 8 2.0299156264 1.6758142474 5.27D-09 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 -10.167032 1.000 1( 1.00) + 2 -10.167032 1.000 6( 1.00) + 3 -10.166338 1.000 4( 1.00) + 4 -0.604638 1.000 6( 0.51) 4( 0.49) + 5 -0.604638 1.000 1( 0.51) 4( 0.49) + 6 -0.508921 1.000 1( 0.54) 3( 0.46) + 7 -0.508921 1.000 6( 0.54) 8( 0.46) + 8 -0.506698 1.000 6( 0.54) 7( 0.46) + 9 -0.506698 1.000 1( 0.54) 2( 0.46) + 10 -0.496862 1.000 4( 0.52) 5( 0.48) + 11 -0.254260 1.000 1( 0.78) 4( 0.20) 6( 0.01) + 12 -0.254260 1.000 6( 0.78) 4( 0.20) 1( 0.01) + + + IBO localization (occ): IBOs will be stored + in file locorb.movecs, number + 1 to 12 + + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + non-zero singular values: 8 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 5.8115812430 4.1708553446 0.00D+00 + 2 3.1080537183 2.4265901890 7.10D-01 + 3 2.2994264172 2.0571669611 5.23D-01 + 4 2.2982620673 2.0448242984 1.07D-01 + 5 2.2982608429 2.0448237952 1.67D-03 + 6 2.2982608423 2.0448237677 5.11D-05 + 7 2.2982608423 2.0448237679 2.11D-06 + 8 2.2982608423 2.0448237679 2.71D-08 + 9 2.2982608423 2.0448237679 0.00D+00 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 0.106693 0.000 4( 0.59) 1( 0.20) 6( 0.20) + 2 0.440568 0.000 2( 0.53) 1( 0.46) + 3 0.440568 0.000 7( 0.53) 6( 0.46) + 4 0.441301 0.000 8( 0.54) 6( 0.46) + 5 0.441301 0.000 3( 0.54) 1( 0.46) + 6 0.451580 0.000 5( 0.52) 4( 0.48) + 7 0.553018 0.000 4( 0.51) 1( 0.49) + 8 0.553018 0.000 4( 0.51) 6( 0.49) + + + IBO localization (vir): IBOs will be stored + in file locorb.movecs, number + 13 to 20 + + IBO transformation (occ.) written to file + ./testjob.lmotrans_A + + ====== + Spin 2 + ====== + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.4228858636 4.0514866117 0.00D+00 + 2 2.5165640875 1.9026102649 7.85D-01 + 3 2.3650454245 1.7690977529 2.91D-01 + 4 2.3650454245 1.7685445681 3.00D-02 + 5 2.3650454245 1.7685448902 8.83D-04 + 6 2.3650454245 1.7685448943 8.00D-06 + 7 2.3650454245 1.7685448943 4.83D-08 + 8 2.3650454245 1.7685448943 3.73D-09 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 -10.169001 1.000 4( 1.00) + 2 -10.159296 1.000 6( 1.00) + 3 -10.159296 1.000 1( 1.00) + 4 -0.597440 1.000 4( 0.51) 1( 0.49) + 5 -0.597440 1.000 4( 0.51) 6( 0.49) + 6 -0.500868 1.000 4( 0.52) 5( 0.47) + 7 -0.495381 1.000 1( 0.52) 3( 0.48) + 8 -0.495381 1.000 6( 0.52) 8( 0.48) + 9 -0.493757 1.000 6( 0.52) 7( 0.48) + 10 -0.493757 1.000 1( 0.52) 2( 0.48) + 11 -0.283542 1.000 4( 0.58) 1( 0.21) 6( 0.21) + + + IBO localization (occ): IBOs will be stored + in file locorb.movecs, number + 1 to 11 + + + IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 + Significant deviations from zero may indicate + elevated numerical noise in the IAO generation + + non-zero singular values: 9 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for CMOs in the IAO basis + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 4.7244222478 3.8860164103 0.00D+00 + 2 2.7123995102 2.3187188707 7.57D-01 + 3 2.0288413207 1.9156381084 7.36D-01 + 4 2.0200410553 1.9103293579 6.91D-02 + 5 2.0200397235 1.9103200006 3.24D-03 + 6 2.0200397660 1.9103199885 1.85D-04 + 7 2.0200397661 1.9103199884 1.11D-05 + 8 2.0200397661 1.9103199884 6.74D-07 + 9 2.0200397661 1.9103199884 4.38D-08 + 10 2.0200397661 1.9103199884 3.73D-09 + + IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 + should be zero, for IBOs in the IAO basis + + IAO-IBO localized orbitals + + 1 0.059594 0.000 6( 0.77) 4( 0.21) 1( 0.01) + 2 0.059594 0.000 1( 0.77) 4( 0.21) 6( 0.01) + 3 0.446191 0.000 5( 0.52) 4( 0.47) + 4 0.452446 0.000 7( 0.52) 6( 0.48) + 5 0.452446 0.000 2( 0.52) 1( 0.48) + 6 0.453454 0.000 8( 0.52) 6( 0.48) + 7 0.453454 0.000 3( 0.52) 1( 0.48) + 8 0.560559 0.000 6( 0.51) 4( 0.49) + 9 0.560559 0.000 1( 0.51) 4( 0.49) + + + IBO localization (vir): IBOs will be stored + in file locorb.movecs, number + 12 to 20 + + IBO transformation (occ.) written to file + ./testjob.lmotrans_B + + Exiting Localization driver routine + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 57 + current total bytes 0 0 + maximum total bytes 4124576 22514760 + maximum total K-bytes 4125 22515 + maximum total M-bytes 5 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 0.6s wall: 0.6s diff --git a/src/property/aor_r1_beta_anl.F b/src/property/aor_r1_beta_anl.F index 0841c8d5df..c56ac8ea8f 100644 --- a/src/property/aor_r1_beta_anl.F +++ b/src/property/aor_r1_beta_anl.F @@ -234,7 +234,7 @@ subroutine aor_r1_beta_anl( & g_tran)) ! create g_tran & call errquit (trim(cstemp),0,GA_ERR) if (debug) write (luout,*) 'g_tran allocated' - call util_file_name('lmotrans',.true.,.true.,lmotrans) + call util_file_name('lmotrans',.false.,.false.,lmotrans) if(.not.file_read_ga(lmotrans,g_tran)) call errquit $ ('aor_r1_beta_anl: could not read lmotrans',0, DISK_ERR) end if ! lmo diff --git a/src/property/ibo_localization.F b/src/property/ibo_localization.F index db5b52c44b..269a51fd8d 100644 --- a/src/property/ibo_localization.F +++ b/src/property/ibo_localization.F @@ -86,11 +86,6 @@ subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs, integer ga_create_atom_blocked external ga_create_atom_blocked - - character*(256) lmotrans - logical file_write_ga - external file_write_ga - character*(16) pname c ================================================================= @@ -697,15 +692,6 @@ subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs, call ga_sync -c write transformation to scratch file - - call util_file_name('lmotrans',.true.,.true.,lmotrans) - if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit - & (pname//': could not write lmotrans',0, DISK_ERR) - - if (debug) write (luout,*) - & pname//': lmos reordered and lmotrans written' - c transform CMOs to re-ordered LMOs if (.not. ga_create(MT_DBL, nbf, n2 , 'loc:tmp2', diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index 438e24f778..df060f5083 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -374,12 +374,13 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & UNKNOWN_ERR) end if - call util_file_name(filename,.true.,.true.,lmotrans) + call util_file_name(filename,.false.,.false.,lmotrans) if(.not.file_write_ga(lmotrans,g_t)) call errquit & (pname//' pmloc: could not write lmotrans',1, DISK_ERR) - if (debug) write (luout,*) - & pname//': pmloc lmotrans written' + if (master) write (luout,'(1x,a/1x,a)') + & 'PM transformation (occ.) written to file ', + & trim(lmotrans) if (.not. ga_destroy(g_t)) call errquit( & pname//' pmloc: error destroying g_t',1, GA_ERR) @@ -710,12 +711,13 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & UNKNOWN_ERR) end if - call util_file_name(filename,.true.,.true.,lmotrans) + call util_file_name(filename,.false.,.false.,lmotrans) if(.not.file_write_ga(lmotrans,g_t)) call errquit & (pname//' ibo: could not write lmotrans',1, DISK_ERR) - if (debug) write (luout,*) - & pname//': ibo lmotrans written' + if (master) write (luout,'(1x,a/1x,a)') + & 'IBO transformation (occ.) written to file ', + & trim(lmotrans) if (.not. ga_destroy(g_t)) call errquit( & pname//' ibo: error destroying g_t',1, GA_ERR) @@ -769,7 +771,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) c --------------------------------------- if (oprint) then - write (LuOut,*) 'Exiting Localization driver routine' + write (LuOut,'(/1x,a)') 'Exiting Localization driver routine' endif c ================================================================== diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F index 04d24fc9c8..d877f1cc7b 100644 --- a/src/property/pm_localization.F +++ b/src/property/pm_localization.F @@ -65,13 +65,6 @@ subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, parameter (small=1d-8) double precision minval, swap -c integer l_val, k_val - -c$$$ logical int_normalize -c$$$ external int_normalize -c$$$ -c$$$ integer ga_create_atom_blocked -c$$$ external ga_create_atom_blocked character*(15) pname @@ -154,9 +147,6 @@ subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, eval(s) = c(s,2) end do -c write(6,*) 'transformed the MO energies' -c write(6,*) (eval(t), t = 1,nloc) - do ss = 1, nloc -1 s = iloc(ss) minval = eval(s) From d1c08271af65efb975dff48564242255064a8c74 Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Thu, 28 Dec 2023 11:09:01 -0500 Subject: [PATCH 05/18] added another localization test (PM, unrestricted, occ+vir) and fixed inconsistency in prp.F re. dipole moment when localization is requested. --- QA/doafewqmtests.mpi | 1 + .../localize-ibo-allyl/localize-ibo-allyl.out | 427 ++--- .../localize-pm-allyl/localize-pm-allyl.nw | 29 + .../localize-pm-allyl/localize-pm-allyl.out | 1531 +++++++++++++++++ src/property/prop_input.F | 2 +- src/property/prp.F | 3 +- 6 files changed, 1788 insertions(+), 205 deletions(-) create mode 100644 QA/tests/localize-pm-allyl/localize-pm-allyl.nw create mode 100644 QA/tests/localize-pm-allyl/localize-pm-allyl.out diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi index 28408f28d0..7bcdfbe587 100755 --- a/QA/doafewqmtests.mpi +++ b/QA/doafewqmtests.mpi @@ -58,6 +58,7 @@ fi #--- localization tests ./runtests.mpi.unix procs $np localize-ibo-aa ./runtests.mpi.unix procs $np localize-ibo-allyl +./runtests.mpi.unix procs $np localize-pm-allyl # #--- relativity tests ./runtests.mpi.unix procs $np x2c-h2se diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out index 6f2442a105..1a483d94de 100644 --- a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out +++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out @@ -1,5 +1,4 @@ -running on 6 processors - argument 1 = allyl_radical.nw + argument 1 = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw @@ -39,19 +38,19 @@ running on 6 processors hostname = ja04 program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem - date = Wed Dec 27 15:42:46 2023 + date = Thu Dec 28 11:01:01 2023 - compiled = Wed_Dec_27_15:35:48_2023 + compiled = Thu_Dec_28_11:00:19_2023 source = /home/workspace/jochena/nwchem/loc-unr-pr nwchem branch = 7.2.1 nwchem revision = nwchem_on_git-5262-g4cee1d3a03 ga revision = 5.8.0 use scalapack = F - input = allyl_radical.nw + input = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw prefix = testjob. data base = ./testjob.db status = startup - nproc = 5 + nproc = 3 time left = -1s @@ -59,8 +58,8 @@ running on 6 processors Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) total = 104857597 doubles = 800.0 Mbytes verify = yes @@ -71,7 +70,7 @@ running on 6 processors --------------------- 0 permanent = . - 0 scratch = /tmp + 0 scratch = . @@ -441,12 +440,12 @@ running on 6 processors 16 b1 17 a1 18 b1 19 a1 20 b1 21 b1 22 a1 - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 - Integral file = /tmp/testjob.aoints.0 + Integral file = ./testjob.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 27610 + Max. records in memory = 7 Max. records in file = 866317 No. of bits per label = 8 No. of bits per value = 64 @@ -456,45 +455,45 @@ running on 6 processors File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /tmp/testjob.gridpts.0 + Grid_pts file = ./testjob.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 147215 + Max. records in memory = 24 Max. recs in file = 4619938 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.70 25698824 - Stack Space remaining (MW): 26.21 26213652 + Heap Space remaining (MW): 25.46 25457148 + Stack Space remaining (MW): 26.21 26213660 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -117.2264534786 -1.82D+02 4.20D-03 7.87D-02 0.2 + d= 0,ls=0.0,diis 1 -117.2264534955 -1.82D+02 4.20D-03 7.87D-02 0.4 4.37D-03 7.80D-02 - d= 0,ls=0.0,diis 2 -117.2587196631 -3.23D-02 7.78D-04 1.26D-03 0.2 + d= 0,ls=0.0,diis 2 -117.2587196811 -3.23D-02 7.78D-04 1.26D-03 0.4 1.07D-03 1.84D-03 - d= 0,ls=0.0,diis 3 -117.2598149263 -1.10D-03 4.64D-04 8.89D-04 0.3 + d= 0,ls=0.0,diis 3 -117.2598149260 -1.10D-03 4.64D-04 8.89D-04 0.5 2.72D-04 3.90D-04 - d= 0,ls=0.0,diis 4 -117.2602063095 -3.91D-04 8.96D-05 3.18D-05 0.3 + d= 0,ls=0.0,diis 4 -117.2602063094 -3.91D-04 8.96D-05 3.18D-05 0.6 2.25D-04 1.42D-04 - d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.4 + d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.6 7.98D-05 6.96D-06 Resetting Diis - d= 0,ls=0.0,diis 6 -117.2603166651 -2.25D-05 3.71D-05 4.15D-06 0.4 + d= 0,ls=0.0,diis 6 -117.2603166651 -2.25D-05 3.71D-05 4.15D-06 0.7 6.09D-05 7.84D-06 - d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.5 + d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.7 8.81D-06 1.11D-07 - d= 0,ls=0.0,diis 8 -117.2603216043 -6.36D-08 4.92D-06 1.14D-07 0.5 + d= 0,ls=0.0,diis 8 -117.2603216042 -6.36D-08 4.92D-06 1.14D-07 0.8 6.04D-06 1.72D-07 - Total DFT energy = -117.260321604256 - One electron energy = -284.181892325080 - Coulomb energy = 120.312079357638 - Exchange-Corr. energy = -18.079953401880 + Total DFT energy = -117.260321604226 + One electron energy = -284.181892305191 + Coulomb energy = 120.312079336051 + Exchange-Corr. energy = -18.079953400152 Nuclear repulsion energy = 64.689444765066 - Numeric. integr. density = 23.000000853283 + Numeric. integr. density = 23.000000853201 - Total iterative time = 0.4s + Total iterative time = 0.5s @@ -513,21 +512,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.019144D+01 Symmetry=a1 - MO Center= -5.4D-18, 0.0D+00, 3.9D-01, r^2= 1.8D-01 + MO Center= -3.2D-14, 1.0D-27, 3.9D-01, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.952067 4 C s 1 0.198740 1 C s 37 0.198740 6 C s 21 0.046701 4 C s Vector 2 Occ=1.000000D+00 E=-1.019007D+01 Symmetry=b1 - MO Center= 1.6D-10, -5.1D-18, -2.0D-01, r^2= 1.5D+00 + MO Center= 2.9D-11, 7.8D-19, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701862 1 C s 37 -0.701862 6 C s 2 0.035620 1 C s 38 -0.035620 6 C s Vector 3 Occ=1.000000D+00 E=-1.018994D+01 Symmetry=a1 - MO Center= -1.6D-10, 1.5D-26, -1.4D-01, r^2= 1.5D+00 + MO Center= -2.9D-11, -1.7D-26, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.673109 1 C s 37 0.673109 6 C s @@ -535,7 +534,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.034080 6 C s Vector 4 Occ=1.000000D+00 E=-7.875894D-01 Symmetry=a1 - MO Center= 3.4D-17, 2.2D-32, 8.8D-02, r^2= 1.5D+00 + MO Center= 5.0D-15, -2.5D-17, 8.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.309509 4 C s 2 0.226557 1 C s @@ -545,7 +544,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.116999 6 C s 35 0.078408 5 H s Vector 5 Occ=1.000000D+00 E=-6.775622D-01 Symmetry=b1 - MO Center= 4.8D-16, 1.6D-16, -1.1D-01, r^2= 2.6D+00 + MO Center= -5.4D-15, -2.6D-16, -1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.291922 1 C s 38 -0.291922 6 C s @@ -555,7 +554,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 -0.110854 8 H s 16 0.097001 2 H s Vector 6 Occ=1.000000D+00 E=-5.546573D-01 Symmetry=a1 - MO Center= -3.2D-15, 1.4D-17, 4.6D-02, r^2= 2.8D+00 + MO Center= 1.1D-15, 7.9D-17, 4.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.244705 4 C s 25 0.225790 4 C s @@ -565,7 +564,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.138568 1 C pz 41 0.138568 6 C pz Vector 7 Occ=1.000000D+00 E=-4.739162D-01 Symmetry=a1 - MO Center= 1.8D-15, -5.4D-32, 1.8D-01, r^2= 2.9D+00 + MO Center= 2.1D-15, 2.1D-17, 1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.272435 4 C pz 3 0.258895 1 C px @@ -575,7 +574,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.110893 3 H s 55 0.110893 8 H s Vector 8 Occ=1.000000D+00 E=-4.318944D-01 Symmetry=b1 - MO Center= 5.9D-16, -8.2D-18, -4.1D-01, r^2= 2.4D+00 + MO Center= -9.1D-15, -4.1D-18, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.304576 1 C pz 41 -0.304576 6 C pz @@ -585,7 +584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.130192 6 C px 9 0.126798 1 C pz Vector 9 Occ=1.000000D+00 E=-3.826093D-01 Symmetry=b1 - MO Center= 9.6D-15, -4.4D-18, 4.8D-03, r^2= 3.3D+00 + MO Center= 6.4D-15, -1.1D-18, 4.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.319026 1 C px 39 0.319026 6 C px @@ -595,7 +594,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.125357 6 C px 5 0.120630 1 C pz Vector 10 Occ=1.000000D+00 E=-3.580975D-01 Symmetry=a1 - MO Center= -8.6D-15, -1.4D-17, 1.3D-01, r^2= 2.8D+00 + MO Center= -1.9D-15, 1.4D-17, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.325098 4 C pz 5 -0.253720 1 C pz @@ -605,7 +604,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 0.167195 7 H s 28 0.095924 4 C pz Vector 11 Occ=1.000000D+00 E=-3.155329D-01 Symmetry=b2 - MO Center= -7.5D-15, -4.9D-16, 5.4D-02, r^2= 1.9D+00 + MO Center= 5.3D-15, -1.5D-16, 5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.352195 4 C py 4 0.315364 1 C py @@ -613,7 +612,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 44 0.215742 6 C py 27 0.205267 4 C py Vector 12 Occ=1.000000D+00 E=-1.929868D-01 Symmetry=a2 - MO Center= 5.8D-15, -1.4D-17, -1.9D-01, r^2= 2.6D+00 + MO Center= -5.9D-15, 2.9D-16, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.435275 1 C py 40 -0.435275 6 C py @@ -621,7 +620,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.053428 4 C dxy Vector 13 Occ=0.000000D+00 E= 4.890987D-02 Symmetry=b2 - MO Center= 1.5D-15, -2.7D-16, 1.8D-01, r^2= 2.3D+00 + MO Center= 4.0D-16, -4.2D-16, 1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.742887 4 C py 23 0.494038 4 C py @@ -631,7 +630,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.029054 1 C dyz 50 0.029054 6 C dyz Vector 14 Occ=0.000000D+00 E= 1.104751D-01 Symmetry=a1 - MO Center= -1.6D-14, 9.3D-18, 6.1D-01, r^2= 5.6D+00 + MO Center= 5.4D-16, -3.1D-17, 6.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.062176 3 H s 55 1.062176 8 H s @@ -641,7 +640,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.422910 4 C pz 17 0.361915 2 H s Vector 15 Occ=0.000000D+00 E= 1.344455D-01 Symmetry=a1 - MO Center= 5.9D-15, -2.9D-17, -7.2D-01, r^2= 4.8D+00 + MO Center= 3.9D-14, -1.4D-17, -7.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.251323 2 H s 53 1.251323 7 H s @@ -651,7 +650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.278675 4 C pz 5 0.227735 1 C pz Vector 16 Occ=0.000000D+00 E= 1.506067D-01 Symmetry=b1 - MO Center= 1.1D-14, -1.0D-16, -4.5D-01, r^2= 6.2D+00 + MO Center= -4.1D-14, 1.3D-16, -4.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.774875 1 C s 42 -1.774875 6 C s @@ -661,7 +660,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.195376 6 C px 2 0.138501 1 C s Vector 17 Occ=0.000000D+00 E= 1.954423D-01 Symmetry=b1 - MO Center= 1.9D-14, 4.7D-17, -2.9D-01, r^2= 6.4D+00 + MO Center= 3.8D-16, 2.5D-18, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.319508 3 H s 55 -1.319508 8 H s @@ -671,7 +670,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.238701 1 C pz 41 0.238701 6 C pz Vector 18 Occ=0.000000D+00 E= 1.999659D-01 Symmetry=a1 - MO Center= -3.5D-14, 4.1D-17, 7.5D-01, r^2= 5.3D+00 + MO Center= 1.2D-14, -8.2D-18, 7.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.196924 4 C s 36 -1.558443 5 H s @@ -681,7 +680,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -0.703306 7 H s 6 -0.649042 1 C s Vector 19 Occ=0.000000D+00 E= 3.087357D-01 Symmetry=a1 - MO Center= 2.7D-14, 3.6D-17, -2.0D-01, r^2= 4.9D+00 + MO Center= 1.6D-15, -3.3D-17, -2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.443353 4 C s 28 -2.413506 4 C pz @@ -691,7 +690,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.863600 8 H s 17 0.503457 2 H s Vector 20 Occ=0.000000D+00 E= 3.730297D-01 Symmetry=b1 - MO Center= -1.8D-14, 7.8D-18, -1.3D-01, r^2= 4.4D+00 + MO Center= -1.2D-14, -1.5D-17, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.400554 4 C px 6 -1.984631 1 C s @@ -701,7 +700,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 1.070686 7 H s 22 0.359473 4 C px Vector 21 Occ=0.000000D+00 E= 4.993834D-01 Symmetry=b1 - MO Center= 5.0D-15, 2.9D-16, 3.5D-01, r^2= 3.5D+00 + MO Center= 6.5D-16, 3.9D-17, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.032454 4 C px 7 -0.495359 1 C px @@ -711,7 +710,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.338940 1 C pz 41 0.338940 6 C pz Vector 22 Occ=0.000000D+00 E= 5.173637D-01 Symmetry=a1 - MO Center= -1.1D-16, 1.9D-16, -2.9D-01, r^2= 2.8D+00 + MO Center= 7.8D-16, 1.7D-15, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.582212 1 C px 43 -0.582212 6 C px @@ -721,7 +720,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.245895 1 C s 42 -0.245895 6 C s Vector 23 Occ=0.000000D+00 E= 5.255651D-01 Symmetry=b2 - MO Center= 9.0D-17, -2.6D-16, -1.4D-01, r^2= 3.1D+00 + MO Center= 1.1D-15, -8.9D-16, -1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678296 1 C py 40 0.678296 6 C py @@ -731,7 +730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.034594 6 C dxy 14 0.031037 1 C dyz Vector 24 Occ=0.000000D+00 E= 5.897374D-01 Symmetry=a2 - MO Center= -6.1D-16, -2.6D-15, -2.0D-01, r^2= 3.7D+00 + MO Center= -6.0D-16, -6.1D-17, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.872708 1 C py 44 -0.872708 6 C py @@ -740,7 +739,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.049938 6 C dxy Vector 25 Occ=0.000000D+00 E= 6.216112D-01 Symmetry=a1 - MO Center= -1.2D-14, 9.7D-16, 5.9D-01, r^2= 2.4D+00 + MO Center= -3.8D-15, -8.7D-16, 5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.160720 4 C s 21 -0.593664 4 C s @@ -750,7 +749,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.427398 6 C pz 18 -0.301836 3 H s Vector 26 Occ=0.000000D+00 E= 6.440811D-01 Symmetry=a1 - MO Center= -7.8D-16, 4.3D-17, -3.8D-01, r^2= 3.4D+00 + MO Center= 4.7D-14, 9.1D-17, -3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.879404 4 C s 9 -0.718417 1 C pz @@ -760,7 +759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.419258 2 H s 52 -0.419258 7 H s Vector 27 Occ=0.000000D+00 E= 6.575335D-01 Symmetry=b1 - MO Center= 1.4D-14, 2.2D-15, -1.9D-01, r^2= 3.6D+00 + MO Center= -3.8D-14, -9.6D-17, -1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.803179 4 C px 22 -0.674073 4 C px @@ -770,7 +769,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.357264 3 H s 54 0.357264 8 H s Vector 28 Occ=0.000000D+00 E= 6.633980D-01 Symmetry=b2 - MO Center= 3.6D-16, -5.2D-16, 4.1D-01, r^2= 2.6D+00 + MO Center= 5.2D-17, 5.6D-16, 4.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.581315 4 C py 23 -0.996718 4 C py @@ -780,7 +779,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.044518 4 C dyz Vector 29 Occ=0.000000D+00 E= 8.464557D-01 Symmetry=a1 - MO Center= 1.7D-15, -4.0D-18, -5.2D-01, r^2= 4.0D+00 + MO Center= -3.1D-14, 2.3D-17, -5.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.301288 4 C pz 9 -1.764844 1 C pz @@ -790,7 +789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 1.071625 8 H s 7 -1.033651 1 C px Vector 30 Occ=0.000000D+00 E= 8.626675D-01 Symmetry=b1 - MO Center= 2.2D-15, -1.1D-17, -1.4D-01, r^2= 4.9D+00 + MO Center= 1.8D-14, -2.6D-18, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.619782 1 C pz 45 -1.619782 6 C pz @@ -800,7 +799,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.713957 4 C px 5 -0.676726 1 C pz Vector 31 Occ=0.000000D+00 E= 8.833233D-01 Symmetry=a1 - MO Center= -1.7D-16, -1.8D-17, 1.2D+00, r^2= 1.9D+00 + MO Center= -2.2D-15, -6.2D-18, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.486162 4 C pz 36 -2.429060 5 H s @@ -810,7 +809,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.481149 1 C px 43 0.481149 6 C px Vector 32 Occ=0.000000D+00 E= 9.215954D-01 Symmetry=a1 - MO Center= 2.8D-16, 9.9D-17, -1.5D-01, r^2= 5.0D+00 + MO Center= 1.8D-14, -6.1D-17, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.242249 4 C s 19 -1.175595 3 H s @@ -820,7 +819,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.718653 6 C s 17 -0.588252 2 H s Vector 33 Occ=0.000000D+00 E= 9.405175D-01 Symmetry=b1 - MO Center= -3.4D-15, -4.5D-17, -4.0D-01, r^2= 4.1D+00 + MO Center= -2.1D-15, 1.5D-17, -4.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.588414 4 C px 7 1.422824 1 C px @@ -830,7 +829,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 1.014710 6 C s 19 -0.679485 3 H s Vector 34 Occ=0.000000D+00 E= 9.945514D-01 Symmetry=b1 - MO Center= -5.0D-15, 1.1D-16, -1.8D-01, r^2= 3.7D+00 + MO Center= 5.5D-14, -7.7D-17, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.130016 1 C s 42 -4.130016 6 C s @@ -840,7 +839,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.677197 7 H s 19 -0.563915 3 H s Vector 35 Occ=0.000000D+00 E= 1.116321D+00 Symmetry=b1 - MO Center= 1.8D-13, 2.9D-18, -2.4D-02, r^2= 3.7D+00 + MO Center= -5.3D-15, -1.0D-17, -2.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.458815 4 C px 9 -2.391694 1 C pz @@ -850,7 +849,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.653128 7 H s 18 0.570703 3 H s Vector 36 Occ=0.000000D+00 E= 1.136036D+00 Symmetry=a1 - MO Center= -1.9D-13, 1.3D-16, 3.7D-01, r^2= 3.1D+00 + MO Center= -7.3D-14, -2.4D-17, 3.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.019867 4 C s 6 -3.465096 1 C s @@ -860,7 +859,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.707987 1 C px 43 -0.707987 6 C px Vector 37 Occ=0.000000D+00 E= 1.324032D+00 Symmetry=a1 - MO Center= 1.7D-14, -2.4D-17, 3.3D-02, r^2= 3.3D+00 + MO Center= 4.0D-15, -8.2D-17, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.802933 4 C pz 25 -3.657206 4 C s @@ -870,7 +869,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -1.452212 6 C pz 21 0.836613 4 C s Vector 38 Occ=0.000000D+00 E= 1.363767D+00 Symmetry=a2 - MO Center= 9.5D-17, -1.9D-18, 6.6D-02, r^2= 1.6D+00 + MO Center= -3.4D-15, -6.1D-18, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.977038 4 C dxy 11 -0.612249 1 C dxy @@ -879,7 +878,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.125983 6 C py Vector 39 Occ=0.000000D+00 E= 1.464994D+00 Symmetry=b2 - MO Center= 1.9D-15, -1.1D-18, 1.4D-01, r^2= 1.5D+00 + MO Center= -1.1D-15, -3.1D-17, 1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.122325 4 C dyz 11 0.751855 1 C dxy @@ -889,7 +888,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.039799 4 C py Vector 40 Occ=0.000000D+00 E= 1.662901D+00 Symmetry=a2 - MO Center= -3.1D-15, -6.8D-17, -2.0D-01, r^2= 2.1D+00 + MO Center= -3.5D-15, -2.6D-17, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.969638 1 C dyz 50 -0.969638 6 C dyz @@ -899,7 +898,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.026174 4 C dxy Vector 41 Occ=0.000000D+00 E= 1.708594D+00 Symmetry=b2 - MO Center= 1.0D-15, 3.2D-19, -1.3D-01, r^2= 2.1D+00 + MO Center= 7.3D-15, 1.3D-19, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.186376 1 C dyz 50 1.186376 6 C dyz @@ -909,7 +908,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.053411 6 C dxy 4 -0.049333 1 C py Vector 42 Occ=0.000000D+00 E= 1.855904D+00 Symmetry=a1 - MO Center= 1.4D-16, 2.2D-17, 7.4D-02, r^2= 2.0D+00 + MO Center= -3.1D-15, -7.5D-18, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.528929 4 C s 32 -0.617958 4 C dyy @@ -919,7 +918,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.435676 4 C dzz 18 -0.328060 3 H s Vector 43 Occ=0.000000D+00 E= 1.913622D+00 Symmetry=b1 - MO Center= -1.5D-15, -8.9D-18, 7.1D-03, r^2= 1.9D+00 + MO Center= -1.6D-15, 5.6D-19, 7.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.107155 4 C dxz 26 -0.487225 4 C px @@ -929,7 +928,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.273865 1 C s 38 -0.273865 6 C s Vector 44 Occ=0.000000D+00 E= 1.947782D+00 Symmetry=a1 - MO Center= 2.4D-15, -6.9D-18, 1.8D-01, r^2= 2.0D+00 + MO Center= -7.8D-16, 1.9D-17, 1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.127875 4 C pz 12 0.756990 1 C dxz @@ -939,7 +938,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.312872 1 C s 42 0.312872 6 C s Vector 45 Occ=0.000000D+00 E= 2.101913D+00 Symmetry=b1 - MO Center= 4.0D-15, 5.3D-17, -1.6D-01, r^2= 2.6D+00 + MO Center= 5.5D-15, 9.5D-18, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.367107 1 C s 42 -1.367107 6 C s @@ -949,7 +948,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.535185 8 H s 15 0.372899 1 C dzz Vector 46 Occ=0.000000D+00 E= 2.189658D+00 Symmetry=b2 - MO Center= -2.6D-16, 7.0D-17, 5.8D-02, r^2= 1.7D+00 + MO Center= 1.1D-15, 1.3D-16, 5.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.336057 4 C dyz 11 -1.065414 1 C dxy @@ -959,7 +958,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.096204 4 C py 4 0.026693 1 C py Vector 47 Occ=0.000000D+00 E= 2.216936D+00 Symmetry=a1 - MO Center= 3.2D-17, 8.4D-18, -1.4D-01, r^2= 2.2D+00 + MO Center= -2.7D-15, 5.0D-18, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.667641 1 C dxz 48 -0.667641 6 C dxz @@ -969,7 +968,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.444709 4 C dyy 6 0.390761 1 C s Vector 48 Occ=0.000000D+00 E= 2.314741D+00 Symmetry=b1 - MO Center= -5.0D-15, 4.4D-18, -1.9D-01, r^2= 2.5D+00 + MO Center= 2.2D-15, 4.6D-18, -1.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.192320 1 C dxz 48 1.192320 6 C dxz @@ -979,7 +978,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.415523 7 H s 13 0.399540 1 C dyy Vector 49 Occ=0.000000D+00 E= 2.443102D+00 Symmetry=a2 - MO Center= 2.9D-16, 1.6D-17, 1.7D-01, r^2= 1.6D+00 + MO Center= -5.6D-16, 6.7D-17, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.654040 4 C dxy 11 0.862748 1 C dxy @@ -989,7 +988,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.085619 6 C py Vector 50 Occ=0.000000D+00 E= 2.533427D+00 Symmetry=a1 - MO Center= 1.5D-14, -1.1D-17, 9.2D-02, r^2= 2.0D+00 + MO Center= -1.8D-15, 5.8D-18, 9.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.191104 4 C s 6 -1.848199 1 C s @@ -999,7 +998,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.669902 6 C dxx 13 0.523227 1 C dyy Vector 51 Occ=0.000000D+00 E= 2.778110D+00 Symmetry=b1 - MO Center= -1.7D-14, 1.1D-18, 1.4D-01, r^2= 1.8D+00 + MO Center= 4.2D-15, 9.3D-19, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.994653 4 C dxz 26 1.832278 4 C px @@ -1009,7 +1008,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.587356 4 C px 7 0.580886 1 C px Vector 52 Occ=0.000000D+00 E= 2.904610D+00 Symmetry=a1 - MO Center= 1.6D-15, 6.5D-18, 1.5D-01, r^2= 1.7D+00 + MO Center= 1.1D-15, 1.2D-17, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.749688 4 C s 12 1.130343 1 C dxz @@ -1019,7 +1018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.527528 1 C px 43 -0.527528 6 C px Vector 53 Occ=0.000000D+00 E= 4.069168D+00 Symmetry=a1 - MO Center= -1.5D-13, 3.4D-18, 3.3D-02, r^2= 1.7D+00 + MO Center= 1.5D-14, 1.6D-18, 3.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.860006 4 C s 2 1.783752 1 C s @@ -1029,7 +1028,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -1.011424 6 C dyy 10 -1.005816 1 C dxx Vector 54 Occ=0.000000D+00 E= 4.132941D+00 Symmetry=b1 - MO Center= 1.3D-13, -3.6D-17, -2.1D-01, r^2= 2.3D+00 + MO Center= -1.6D-14, 3.2D-18, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.109301 1 C s 38 -2.109301 6 C s @@ -1039,7 +1038,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 1.300055 6 C dyy 51 1.305840 6 C dzz Vector 55 Occ=0.000000D+00 E= 4.378798D+00 Symmetry=a1 - MO Center= 2.2D-14, 6.3D-18, 2.2D-01, r^2= 1.6D+00 + MO Center= 7.8D-18, -6.2D-19, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.305576 4 C s 25 2.249791 4 C s @@ -1053,20 +1052,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.019474D+01 Symmetry=a1 - MO Center= -3.1D-16, -5.6D-29, 4.4D-01, r^2= 3.0D-02 + MO Center= -8.8D-17, -4.6D-30, 4.4D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.992296 4 C s 21 0.049641 4 C s Vector 2 Occ=1.000000D+00 E=-1.018112D+01 Symmetry=b1 - MO Center= -6.3D-10, -3.2D-18, -2.0D-01, r^2= 1.5D+00 + MO Center= 5.0D-10, -3.5D-17, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702106 1 C s 37 -0.702106 6 C s 2 0.033995 1 C s 38 -0.033995 6 C s Vector 3 Occ=1.000000D+00 E=-1.018110D+01 Symmetry=a1 - MO Center= 6.3D-10, 8.6D-26, -2.0D-01, r^2= 1.5D+00 + MO Center= -5.0D-10, -4.4D-27, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701782 1 C s 37 0.701782 6 C s @@ -1074,7 +1073,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.029557 4 C s Vector 4 Occ=1.000000D+00 E=-7.769008D-01 Symmetry=a1 - MO Center= -9.4D-15, -1.9D-17, 1.4D-01, r^2= 1.4D+00 + MO Center= -3.0D-15, -3.4D-17, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.331598 4 C s 25 0.223429 4 C s @@ -1084,7 +1083,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.109586 6 C s 35 0.085654 5 H s Vector 5 Occ=1.000000D+00 E=-6.523638D-01 Symmetry=b1 - MO Center= 8.0D-16, -2.0D-16, -1.0D-01, r^2= 2.6D+00 + MO Center= 1.5D-16, 7.0D-17, -1.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.283500 1 C s 38 -0.283500 6 C s @@ -1094,7 +1093,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 -0.118511 8 H s 16 0.101912 2 H s Vector 6 Occ=1.000000D+00 E=-5.479289D-01 Symmetry=a1 - MO Center= 8.5D-15, -1.2D-16, 7.0D-03, r^2= 2.9D+00 + MO Center= 6.0D-15, 3.5D-31, 7.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.227759 4 C s 25 0.206542 4 C s @@ -1104,7 +1103,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.142813 2 H s 52 -0.142813 7 H s Vector 7 Occ=1.000000D+00 E=-4.691647D-01 Symmetry=a1 - MO Center= -1.9D-15, -6.5D-32, 2.0D-01, r^2= 3.0D+00 + MO Center= -1.8D-14, 7.2D-17, 2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.277367 4 C pz 3 0.256734 1 C px @@ -1114,7 +1113,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.122014 6 C pz 55 0.122187 8 H s Vector 8 Occ=1.000000D+00 E=-4.259626D-01 Symmetry=b1 - MO Center= -2.0D-15, -1.3D-18, -4.2D-01, r^2= 2.4D+00 + MO Center= 2.3D-15, 1.8D-17, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.310586 4 C px 5 0.296500 1 C pz @@ -1124,7 +1123,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.129585 6 C px 9 0.116956 1 C pz Vector 9 Occ=1.000000D+00 E=-3.768311D-01 Symmetry=b1 - MO Center= 7.8D-16, 5.4D-33, 5.9D-03, r^2= 3.3D+00 + MO Center= -7.0D-15, 1.2D-17, 5.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.310358 1 C px 39 0.310358 6 C px @@ -1134,7 +1133,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.120007 6 C pz 7 0.115093 1 C px Vector 10 Occ=1.000000D+00 E=-3.555026D-01 Symmetry=a1 - MO Center= 3.1D-15, 2.0D-17, 9.0D-02, r^2= 2.9D+00 + MO Center= 2.1D-14, -1.7D-17, 9.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.323425 4 C pz 5 -0.251006 1 C pz @@ -1144,7 +1143,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 0.172854 7 H s 18 -0.097878 3 H s Vector 11 Occ=1.000000D+00 E=-2.835423D-01 Symmetry=b2 - MO Center= 5.4D-16, -1.5D-16, 1.8D-01, r^2= 1.6D+00 + MO Center= -2.2D-15, -4.1D-16, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.442357 4 C py 27 0.298528 4 C py @@ -1152,7 +1151,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.163551 1 C py 44 0.163551 6 C py Vector 12 Occ=0.000000D+00 E=-6.761653D-02 Symmetry=a2 - MO Center= -3.0D-15, 1.5D-16, -1.9D-01, r^2= 2.7D+00 + MO Center= 2.3D-15, -7.4D-17, -1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.428097 1 C py 44 -0.428097 6 C py @@ -1160,7 +1159,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.060469 4 C dxy Vector 13 Occ=0.000000D+00 E= 7.656088D-02 Symmetry=b2 - MO Center= 2.7D-15, -1.8D-17, 4.4D-02, r^2= 2.6D+00 + MO Center= -1.8D-16, 4.4D-16, 4.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.697685 4 C py 8 -0.549964 1 C py @@ -1170,7 +1169,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.034002 6 C dxy 14 0.025565 1 C dyz Vector 14 Occ=0.000000D+00 E= 1.140651D-01 Symmetry=a1 - MO Center= 9.5D-17, 1.1D-17, 8.4D-01, r^2= 5.0D+00 + MO Center= -2.7D-15, -4.8D-17, 8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -1.200264 5 H s 25 1.141660 4 C s @@ -1180,7 +1179,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.470279 4 C pz 24 0.240722 4 C pz Vector 15 Occ=0.000000D+00 E= 1.390082D-01 Symmetry=a1 - MO Center= 3.3D-14, 2.0D-18, -9.1D-01, r^2= 4.6D+00 + MO Center= -3.4D-16, 1.3D-16, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.297363 2 H s 53 1.297363 7 H s @@ -1190,7 +1189,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.229626 4 C pz 5 0.220610 1 C pz Vector 16 Occ=0.000000D+00 E= 1.597482D-01 Symmetry=b1 - MO Center= -2.8D-14, 4.2D-17, -4.3D-01, r^2= 6.3D+00 + MO Center= -7.3D-15, -7.1D-17, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.773036 1 C s 42 -1.773036 6 C s @@ -1200,7 +1199,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.227097 6 C px 2 0.138620 1 C s Vector 17 Occ=0.000000D+00 E= 1.995138D-01 Symmetry=b1 - MO Center= 1.2D-13, 6.8D-17, -3.2D-01, r^2= 6.4D+00 + MO Center= 1.4D-13, -5.2D-18, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.311277 3 H s 55 -1.311277 8 H s @@ -1210,7 +1209,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.239504 1 C pz 41 0.239504 6 C pz Vector 18 Occ=0.000000D+00 E= 2.028556D-01 Symmetry=a1 - MO Center= -1.3D-13, 2.0D-16, 7.3D-01, r^2= 5.4D+00 + MO Center= -1.3D-13, -4.3D-16, 7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.099978 4 C s 36 -1.526444 5 H s @@ -1220,7 +1219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -0.696301 7 H s 6 -0.667051 1 C s Vector 19 Occ=0.000000D+00 E= 3.114851D-01 Symmetry=a1 - MO Center= 7.9D-15, 3.5D-17, -2.3D-01, r^2= 4.9D+00 + MO Center= -2.5D-15, -1.4D-16, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.500319 4 C s 28 -2.411788 4 C pz @@ -1230,7 +1229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.834764 8 H s 17 0.516670 2 H s Vector 20 Occ=0.000000D+00 E= 3.768865D-01 Symmetry=b1 - MO Center= -4.8D-15, 9.6D-18, -1.2D-01, r^2= 4.4D+00 + MO Center= -3.2D-15, -2.9D-31, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.437614 4 C px 6 -2.016033 1 C s @@ -1240,7 +1239,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 1.059208 7 H s 22 0.341559 4 C px Vector 21 Occ=0.000000D+00 E= 5.028433D-01 Symmetry=b1 - MO Center= -1.9D-15, -1.3D-16, 3.3D-01, r^2= 3.6D+00 + MO Center= 1.9D-15, 1.4D-16, 3.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.021134 4 C px 7 -0.505202 1 C px @@ -1250,7 +1249,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.332847 1 C pz 41 0.332847 6 C pz Vector 22 Occ=0.000000D+00 E= 5.202561D-01 Symmetry=a1 - MO Center= 2.0D-15, 5.0D-17, -2.9D-01, r^2= 2.8D+00 + MO Center= -7.1D-16, -1.1D-15, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.555773 1 C px 43 -0.555773 6 C px @@ -1260,7 +1259,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.246382 1 C s 38 0.246382 6 C s Vector 23 Occ=0.000000D+00 E= 5.571645D-01 Symmetry=b2 - MO Center= 5.5D-15, 4.7D-16, 4.1D-02, r^2= 2.7D+00 + MO Center= 1.5D-17, 1.2D-15, 4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.614597 1 C py 40 0.614597 6 C py @@ -1270,7 +1269,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.042663 6 C dxy 14 0.028284 1 C dyz Vector 24 Occ=0.000000D+00 E= 6.241132D-01 Symmetry=a1 - MO Center= 3.8D-15, -1.8D-16, 6.5D-01, r^2= 2.2D+00 + MO Center= 4.1D-17, 2.9D-16, 6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.099269 4 C s 35 -0.574098 5 H s @@ -1280,7 +1279,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 0.375126 6 C s 5 -0.304644 1 C pz Vector 25 Occ=0.000000D+00 E= 6.352573D-01 Symmetry=a2 - MO Center= 1.4D-14, -4.4D-16, -2.0D-01, r^2= 3.6D+00 + MO Center= 8.4D-15, -1.9D-15, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.851980 1 C py 44 -0.851980 6 C py @@ -1289,7 +1288,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.050706 6 C dxy Vector 26 Occ=0.000000D+00 E= 6.548109D-01 Symmetry=a1 - MO Center= 2.5D-14, -1.4D-15, -4.2D-01, r^2= 3.5D+00 + MO Center= 1.9D-16, 1.3D-16, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.052954 4 C s 9 -0.661538 1 C pz @@ -1299,7 +1298,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.419259 2 H s 52 -0.419259 7 H s Vector 27 Occ=0.000000D+00 E= 6.662205D-01 Symmetry=b2 - MO Center= -2.0D-14, 1.2D-15, 2.4D-01, r^2= 3.0D+00 + MO Center= -8.3D-15, 1.7D-17, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.506410 4 C py 23 -0.881895 4 C py @@ -1309,7 +1308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.027194 4 C dyz Vector 28 Occ=0.000000D+00 E= 6.717053D-01 Symmetry=b1 - MO Center= -2.2D-14, 6.8D-16, -1.7D-01, r^2= 3.6D+00 + MO Center= 6.7D-18, 1.7D-15, -1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.837672 4 C px 22 -0.700328 4 C px @@ -1319,7 +1318,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.348244 3 H s 54 0.348244 8 H s Vector 29 Occ=0.000000D+00 E= 8.520725D-01 Symmetry=a1 - MO Center= -3.7D-15, -4.9D-17, -4.2D-01, r^2= 4.0D+00 + MO Center= 1.0D-15, -1.6D-17, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.457751 4 C pz 9 -1.758125 1 C pz @@ -1329,7 +1328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -1.077018 1 C px 43 1.077018 6 C px Vector 30 Occ=0.000000D+00 E= 8.688124D-01 Symmetry=b1 - MO Center= 4.3D-15, -8.1D-18, -1.6D-01, r^2= 4.8D+00 + MO Center= 1.3D-15, -5.8D-18, -1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.597590 1 C pz 45 -1.597590 6 C pz @@ -1339,7 +1338,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.687320 1 C pz 26 -0.684001 4 C px Vector 31 Occ=0.000000D+00 E= 8.814865D-01 Symmetry=a1 - MO Center= -1.2D-15, 3.0D-17, 1.2D+00, r^2= 2.1D+00 + MO Center= -2.6D-16, 5.4D-17, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -2.366623 5 H s 28 2.321887 4 C pz @@ -1349,7 +1348,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.391498 1 C px 43 0.391498 6 C px Vector 32 Occ=0.000000D+00 E= 9.300733D-01 Symmetry=a1 - MO Center= 5.2D-16, -2.1D-16, -1.7D-01, r^2= 4.9D+00 + MO Center= 1.1D-13, -1.5D-17, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.450458 4 C s 19 -1.125088 3 H s @@ -1359,7 +1358,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.691022 6 C s 17 -0.606399 2 H s Vector 33 Occ=0.000000D+00 E= 9.475574D-01 Symmetry=b1 - MO Center= -3.5D-15, -5.0D-17, -3.9D-01, r^2= 4.1D+00 + MO Center= -1.3D-13, -3.0D-18, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.582639 4 C px 7 1.434236 1 C px @@ -1369,7 +1368,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 1.047775 6 C s 19 -0.696168 3 H s Vector 34 Occ=0.000000D+00 E= 1.012077D+00 Symmetry=b1 - MO Center= 6.2D-15, -6.9D-17, -1.7D-01, r^2= 3.7D+00 + MO Center= 1.3D-13, 5.1D-17, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.147133 1 C s 42 -4.147133 6 C s @@ -1379,7 +1378,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.655361 7 H s 19 -0.582730 3 H s Vector 35 Occ=0.000000D+00 E= 1.121951D+00 Symmetry=b1 - MO Center= -8.1D-16, 1.4D-17, -3.3D-02, r^2= 3.7D+00 + MO Center= 3.4D-13, -2.1D-17, -3.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.426464 4 C px 9 -2.401597 1 C pz @@ -1389,7 +1388,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.668465 7 H s 18 0.566084 3 H s Vector 36 Occ=0.000000D+00 E= 1.142663D+00 Symmetry=a1 - MO Center= -1.3D-14, -1.2D-17, 3.5D-01, r^2= 3.2D+00 + MO Center= -4.8D-13, 3.2D-17, 3.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.900483 4 C s 6 -3.482659 1 C s @@ -1399,7 +1398,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.666599 1 C px 43 -0.666599 6 C px Vector 37 Occ=0.000000D+00 E= 1.325929D+00 Symmetry=a1 - MO Center= 1.7D-15, -6.2D-18, 3.0D-02, r^2= 3.3D+00 + MO Center= 1.8D-14, 3.0D-18, 3.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.804745 4 C pz 25 -3.700914 4 C s @@ -1409,7 +1408,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -1.452669 6 C pz 21 0.853267 4 C s Vector 38 Occ=0.000000D+00 E= 1.385096D+00 Symmetry=a2 - MO Center= -3.8D-17, 3.9D-18, 7.9D-02, r^2= 1.5D+00 + MO Center= 2.7D-17, -3.7D-18, 7.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.015955 4 C dxy 11 -0.593627 1 C dxy @@ -1418,7 +1417,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.135300 6 C py Vector 39 Occ=0.000000D+00 E= 1.478302D+00 Symmetry=b2 - MO Center= 1.2D-15, 5.3D-18, 1.7D-01, r^2= 1.4D+00 + MO Center= -6.6D-18, -5.4D-19, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.186783 4 C dyz 11 0.716035 1 C dxy @@ -1428,7 +1427,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.051846 4 C py Vector 40 Occ=0.000000D+00 E= 1.707307D+00 Symmetry=a2 - MO Center= 5.0D-15, -6.0D-17, -2.0D-01, r^2= 2.1D+00 + MO Center= 7.1D-15, 2.5D-17, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.972016 1 C dyz 50 -0.972016 6 C dyz @@ -1437,7 +1436,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.032172 1 C py 40 -0.032172 6 C py Vector 41 Occ=0.000000D+00 E= 1.748061D+00 Symmetry=b2 - MO Center= -6.5D-15, 5.2D-17, -1.4D-01, r^2= 2.1D+00 + MO Center= -6.7D-15, -2.1D-18, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.194517 1 C dyz 50 1.194517 6 C dyz @@ -1447,7 +1446,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.048399 6 C py Vector 42 Occ=0.000000D+00 E= 1.878364D+00 Symmetry=a1 - MO Center= 1.7D-15, 7.6D-17, 1.4D-01, r^2= 1.9D+00 + MO Center= -5.4D-16, -2.2D-17, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.584048 4 C s 32 -0.652518 4 C dyy @@ -1457,7 +1456,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.455578 4 C s 35 -0.428338 5 H s Vector 43 Occ=0.000000D+00 E= 1.918223D+00 Symmetry=b1 - MO Center= -9.7D-16, 3.3D-18, 2.7D-03, r^2= 1.9D+00 + MO Center= 3.6D-15, 9.0D-18, 2.7D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.116981 4 C dxz 26 -0.531814 4 C px @@ -1467,7 +1466,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.270794 1 C px 39 -0.270794 6 C px Vector 44 Occ=0.000000D+00 E= 1.954984D+00 Symmetry=a1 - MO Center= 1.1D-15, -9.5D-18, 1.5D-01, r^2= 1.9D+00 + MO Center= -2.9D-15, 2.7D-18, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.205644 4 C pz 25 -0.818059 4 C s @@ -1477,7 +1476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.374202 1 C s 42 0.374202 6 C s Vector 45 Occ=0.000000D+00 E= 2.140517D+00 Symmetry=b1 - MO Center= 1.3D-15, 3.4D-17, -1.4D-01, r^2= 2.6D+00 + MO Center= 5.0D-16, 3.1D-17, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.269775 1 C s 42 -1.269775 6 C s @@ -1487,7 +1486,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.557648 8 H s 15 0.329000 1 C dzz Vector 46 Occ=0.000000D+00 E= 2.208672D+00 Symmetry=b2 - MO Center= -1.8D-16, -9.9D-18, 3.6D-02, r^2= 1.8D+00 + MO Center= 3.8D-16, -1.2D-16, 3.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.288523 4 C dyz 11 -1.091455 1 C dxy @@ -1497,7 +1496,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.100501 4 C py 4 0.025523 1 C py Vector 47 Occ=0.000000D+00 E= 2.221835D+00 Symmetry=a1 - MO Center= -2.0D-15, 1.3D-17, -1.6D-01, r^2= 2.2D+00 + MO Center= 2.2D-15, -1.7D-18, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.663944 1 C dxz 48 -0.663944 6 C dxz @@ -1507,7 +1506,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.414591 4 C dyy 6 0.389316 1 C s Vector 48 Occ=0.000000D+00 E= 2.332996D+00 Symmetry=b1 - MO Center= -5.7D-15, -3.4D-17, -2.0D-01, r^2= 2.4D+00 + MO Center= -9.4D-17, 7.6D-17, -2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.123845 1 C dxz 48 1.123845 6 C dxz @@ -1517,7 +1516,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.457673 6 C dyy 16 0.433024 2 H s Vector 49 Occ=0.000000D+00 E= 2.459175D+00 Symmetry=a2 - MO Center= 6.4D-16, 2.1D-17, 1.5D-01, r^2= 1.6D+00 + MO Center= -1.2D-15, -3.2D-17, 1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.629339 4 C dxy 11 0.878132 1 C dxy @@ -1527,7 +1526,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.086018 6 C py Vector 50 Occ=0.000000D+00 E= 2.544212D+00 Symmetry=a1 - MO Center= -1.7D-15, 1.7D-17, 7.4D-02, r^2= 2.0D+00 + MO Center= -8.1D-16, -3.0D-17, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.129233 4 C s 6 -1.842098 1 C s @@ -1537,7 +1536,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.679052 6 C dxx 13 0.546774 1 C dyy Vector 51 Occ=0.000000D+00 E= 2.781456D+00 Symmetry=b1 - MO Center= 3.1D-15, -9.2D-19, 1.4D-01, r^2= 1.8D+00 + MO Center= -4.7D-15, -4.8D-19, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.986705 4 C dxz 26 1.837413 4 C px @@ -1547,7 +1546,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.591318 4 C px 7 0.585709 1 C px Vector 52 Occ=0.000000D+00 E= 2.907000D+00 Symmetry=a1 - MO Center= 3.5D-15, 2.5D-18, 1.4D-01, r^2= 1.8D+00 + MO Center= -2.4D-16, 1.2D-17, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.747237 4 C s 12 1.134931 1 C dxz @@ -1557,7 +1556,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.527041 1 C px 43 -0.527041 6 C px Vector 53 Occ=0.000000D+00 E= 4.080901D+00 Symmetry=a1 - MO Center= -1.3D-13, -3.4D-19, 6.6D-02, r^2= 1.6D+00 + MO Center= 9.1D-16, -1.7D-18, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.964956 4 C s 2 1.726785 1 C s @@ -1567,7 +1566,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 -0.976638 1 C dyy 49 -0.976638 6 C dyy Vector 54 Occ=0.000000D+00 E= 4.156034D+00 Symmetry=b1 - MO Center= 1.6D-13, -2.0D-17, -2.1D-01, r^2= 2.3D+00 + MO Center= -3.6D-14, -8.2D-19, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.112558 1 C s 38 -2.112558 6 C s @@ -1577,7 +1576,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 1.301436 6 C dyy 51 1.305459 6 C dzz Vector 55 Occ=0.000000D+00 E= 4.383931D+00 Symmetry=a1 - MO Center= -2.4D-14, 1.3D-18, 1.9D-01, r^2= 1.7D+00 + MO Center= 3.9D-14, 1.2D-18, 1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.212183 4 C s 25 2.210254 4 C s @@ -1643,19 +1642,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000 - 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 1 0 0 0.000000 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.029417 0.297778 -0.268360 -0.000000 2 2 0 0 -13.057064 -65.484941 -58.407650 110.835527 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 -0.000000 2 0 2 0 -16.001954 -9.089789 -6.912165 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -12.950424 -20.189863 -19.682288 26.921727 - Parallel integral file used 10 records with 0 large values + Parallel integral file used 9 records with 0 large values @@ -1733,14 +1732,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.2221048125 3.9203211801 0.00D+00 - 2 2.4899784549 1.8059074592 7.85D-01 - 3 2.0299572022 1.6763621491 3.03D-01 - 4 2.0299157899 1.6758137657 1.97D-02 - 5 2.0299156039 1.6758142444 6.02D-04 - 6 2.0299156263 1.6758142474 6.84D-06 - 7 2.0299156264 1.6758142474 6.10D-08 - 8 2.0299156264 1.6758142474 5.27D-09 + 1 6.2221048180 3.9203211597 0.00D+00 + 2 2.5158058741 1.8009209511 7.85D-01 + 3 2.0298484265 1.6763692530 3.01D-01 + 4 2.0299137638 1.6758126183 3.28D-02 + 5 2.0299156297 1.6758142466 7.96D-04 + 6 2.0299156265 1.6758142475 8.28D-06 + 7 2.0299156263 1.6758142474 6.32D-08 + 8 2.0299156263 1.6758142474 0.00D+00 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis @@ -1750,15 +1749,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 -10.167032 1.000 1( 1.00) 2 -10.167032 1.000 6( 1.00) 3 -10.166338 1.000 4( 1.00) - 4 -0.604638 1.000 6( 0.51) 4( 0.49) - 5 -0.604638 1.000 1( 0.51) 4( 0.49) - 6 -0.508921 1.000 1( 0.54) 3( 0.46) - 7 -0.508921 1.000 6( 0.54) 8( 0.46) - 8 -0.506698 1.000 6( 0.54) 7( 0.46) - 9 -0.506698 1.000 1( 0.54) 2( 0.46) + 4 -0.604638 1.000 1( 0.51) 4( 0.49) + 5 -0.604638 1.000 6( 0.51) 4( 0.49) + 6 -0.508921 1.000 6( 0.54) 8( 0.46) + 7 -0.508921 1.000 1( 0.54) 3( 0.46) + 8 -0.506698 1.000 1( 0.54) 2( 0.46) + 9 -0.506698 1.000 6( 0.54) 7( 0.46) 10 -0.496862 1.000 4( 0.52) 5( 0.48) - 11 -0.254260 1.000 1( 0.78) 4( 0.20) 6( 0.01) - 12 -0.254260 1.000 6( 0.78) 4( 0.20) 1( 0.01) + 11 -0.254260 1.000 6( 0.78) 4( 0.20) 1( 0.01) + 12 -0.254260 1.000 1( 0.78) 4( 0.20) 6( 0.01) IBO localization (occ): IBOs will be stored @@ -1777,15 +1776,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 5.8115812430 4.1708553446 0.00D+00 - 2 3.1080537183 2.4265901890 7.10D-01 - 3 2.2994264172 2.0571669611 5.23D-01 - 4 2.2982620673 2.0448242984 1.07D-01 - 5 2.2982608429 2.0448237952 1.67D-03 - 6 2.2982608423 2.0448237677 5.11D-05 - 7 2.2982608423 2.0448237679 2.11D-06 - 8 2.2982608423 2.0448237679 2.71D-08 - 9 2.2982608423 2.0448237679 0.00D+00 + 1 4.7031131004 3.3016795118 0.00D+00 + 2 2.3150314351 2.0735786161 6.78D-01 + 3 2.2982830800 2.0448341721 1.35D-01 + 4 2.2982608689 2.0448239504 5.31D-03 + 5 2.2982608435 2.0448237682 8.38D-05 + 6 2.2982608435 2.0448237682 5.35D-06 + 7 2.2982608435 2.0448237681 1.44D-08 + 8 2.2982608435 2.0448237680 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis @@ -1793,8 +1791,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 IAO-IBO localized orbitals 1 0.106693 0.000 4( 0.59) 1( 0.20) 6( 0.20) - 2 0.440568 0.000 2( 0.53) 1( 0.46) - 3 0.440568 0.000 7( 0.53) 6( 0.46) + 2 0.440568 0.000 7( 0.53) 6( 0.46) + 3 0.440568 0.000 2( 0.53) 1( 0.46) 4 0.441301 0.000 8( 0.54) 6( 0.46) 5 0.441301 0.000 3( 0.54) 1( 0.46) 6 0.451580 0.000 5( 0.52) 4( 0.48) @@ -1823,14 +1821,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.4228858636 4.0514866117 0.00D+00 - 2 2.5165640875 1.9026102649 7.85D-01 - 3 2.3650454245 1.7690977529 2.91D-01 - 4 2.3650454245 1.7685445681 3.00D-02 - 5 2.3650454245 1.7685448902 8.83D-04 - 6 2.3650454245 1.7685448943 8.00D-06 - 7 2.3650454245 1.7685448943 4.83D-08 - 8 2.3650454245 1.7685448943 3.73D-09 + 1 6.4228858707 4.0514866125 0.00D+00 + 2 2.4932638396 1.9087989589 7.85D-01 + 3 2.3650454255 1.7690811136 3.00D-01 + 4 2.3650454255 1.7685447145 1.97D-02 + 5 2.3650454255 1.7685448937 4.84D-04 + 6 2.3650454255 1.7685448944 4.65D-06 + 7 2.3650454255 1.7685448944 3.73D-08 + 8 2.3650454255 1.7685448944 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis @@ -1845,9 +1843,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.500868 1.000 4( 0.52) 5( 0.47) 7 -0.495381 1.000 1( 0.52) 3( 0.48) 8 -0.495381 1.000 6( 0.52) 8( 0.48) - 9 -0.493757 1.000 6( 0.52) 7( 0.48) - 10 -0.493757 1.000 1( 0.52) 2( 0.48) - 11 -0.283542 1.000 4( 0.58) 1( 0.21) 6( 0.21) + 9 -0.493757 1.000 1( 0.52) 2( 0.48) + 10 -0.493757 1.000 6( 0.52) 7( 0.48) + 11 -0.283542 1.000 4( 0.58) 6( 0.21) 1( 0.21) IBO localization (occ): IBOs will be stored @@ -1866,31 +1864,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 4.7244222478 3.8860164103 0.00D+00 - 2 2.7123995102 2.3187188707 7.57D-01 - 3 2.0288413207 1.9156381084 7.36D-01 - 4 2.0200410553 1.9103293579 6.91D-02 - 5 2.0200397235 1.9103200006 3.24D-03 - 6 2.0200397660 1.9103199885 1.85D-04 - 7 2.0200397661 1.9103199884 1.11D-05 - 8 2.0200397661 1.9103199884 6.74D-07 - 9 2.0200397661 1.9103199884 4.38D-08 - 10 2.0200397661 1.9103199884 3.73D-09 + 1 6.1106104110 4.2529669264 0.00D+00 + 2 3.1146608386 2.2563977151 7.53D-01 + 3 2.0217711710 1.9109971975 6.32D-01 + 4 2.0200416670 1.9103211873 2.09D-02 + 5 2.0200397583 1.9103199895 8.22D-04 + 6 2.0200397661 1.9103199885 4.26D-05 + 7 2.0200397661 1.9103199885 2.90D-06 + 8 2.0200397661 1.9103199885 2.06D-07 + 9 2.0200397661 1.9103199885 1.44D-08 + 10 2.0200397661 1.9103199885 0.00D+00 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis IAO-IBO localized orbitals - 1 0.059594 0.000 6( 0.77) 4( 0.21) 1( 0.01) - 2 0.059594 0.000 1( 0.77) 4( 0.21) 6( 0.01) + 1 0.059594 0.000 1( 0.77) 4( 0.21) 6( 0.01) + 2 0.059594 0.000 6( 0.77) 4( 0.21) 1( 0.01) 3 0.446191 0.000 5( 0.52) 4( 0.47) 4 0.452446 0.000 7( 0.52) 6( 0.48) 5 0.452446 0.000 2( 0.52) 1( 0.48) - 6 0.453454 0.000 8( 0.52) 6( 0.48) - 7 0.453454 0.000 3( 0.52) 1( 0.48) - 8 0.560559 0.000 6( 0.51) 4( 0.49) - 9 0.560559 0.000 1( 0.51) 4( 0.49) + 6 0.453454 0.000 3( 0.52) 1( 0.48) + 7 0.453454 0.000 8( 0.52) 6( 0.48) + 8 0.560559 0.000 1( 0.51) 4( 0.49) + 9 0.560559 0.000 6( 0.51) 4( 0.49) IBO localization (vir): IBOs will be stored @@ -1902,7 +1900,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Exiting Localization driver routine - Task times cpu: 0.6s wall: 0.6s + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000000 Z = -0.0000000 + + Dipole moment 0.0294172911 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0294172911 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0294172911 A.U. + + Dipole moment 0.0747718610 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0747718610 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0747718610 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -1924,9 +1945,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 57 current total bytes 0 0 - maximum total bytes 4124576 22514760 - maximum total K-bytes 4125 22515 - maximum total M-bytes 5 23 + maximum total bytes 6057992 22514728 + maximum total K-bytes 6058 22515 + maximum total M-bytes 7 23 CITATION @@ -1982,4 +2003,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 0.6s wall: 0.6s + Total times cpu: 1.0s wall: 1.0s diff --git a/QA/tests/localize-pm-allyl/localize-pm-allyl.nw b/QA/tests/localize-pm-allyl/localize-pm-allyl.nw new file mode 100644 index 0000000000..b9ebf45ceb --- /dev/null +++ b/QA/tests/localize-pm-allyl/localize-pm-allyl.nw @@ -0,0 +1,29 @@ +start testjob + +title "allylic_radical IBO localization" + +geometry units angstrom +C -0.25784636 1.21851111 0.00000000 +H -1.34417006 1.24248062 0.00000000 +H 0.25678777 2.17304362 0.00000000 +C 0.43614025 0.01428420 0.00000000 +H 1.52527261 0.06222464 0.00000000 +C -0.14953749 -1.24624893 0.00000000 +H -1.22943924 -1.36577805 0.00000000 +H 0.44767502 -2.15141880 0.00000000 +end + +basis "ao basis" + * library 6-31G +end + +dft + xc b3lyp + mult 2 +end + +property +localization pm 2 +end + +task dft property diff --git a/QA/tests/localize-pm-allyl/localize-pm-allyl.out b/QA/tests/localize-pm-allyl/localize-pm-allyl.out new file mode 100644 index 0000000000..92ae24d701 --- /dev/null +++ b/QA/tests/localize-pm-allyl/localize-pm-allyl.out @@ -0,0 +1,1531 @@ +running on 6 processors + argument 1 = allyl_radical.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = ja04 + program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem + date = Thu Dec 28 09:45:11 2023 + + compiled = Wed_Dec_27_15:35:48_2023 + source = /home/workspace/jochena/nwchem/loc-unr-pr + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5262-g4cee1d3a03 + ga revision = 5.8.0 + use scalapack = F + input = allyl_radical.nw + prefix = testjob. + data base = ./testjob.db + status = startup + nproc = 5 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /tmp + + + + + NWChem Input Module + ------------------- + + + allylic_radical IBO localization + -------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 1.23356930 0.00000000 -0.19643284 + 2 H 1.0000 1.30539041 0.00000000 -1.28059891 + 3 H 1.0000 2.16433665 0.00000000 0.36003805 + 4 C 6.0000 0.00000000 0.00000000 0.44401841 + 5 H 1.0000 0.00000000 0.00000000 1.53420536 + 6 C 6.0000 -1.23356930 0.00000000 -0.19643284 + 7 H 1.0000 -1.30539041 0.00000000 -1.28059891 + 8 H 1.0000 -2.16433665 0.00000000 0.36003805 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 64.6894447651 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 -0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08654 + 2 Stretch 1 3 1.08443 + 3 Stretch 1 4 1.38992 + 4 Stretch 4 5 1.09019 + 5 Stretch 4 6 1.38992 + 6 Stretch 6 7 1.08654 + 7 Stretch 6 8 1.08443 + 8 Bend 1 4 5 117.43768 + 9 Bend 1 4 6 125.12463 + 10 Bend 2 1 3 117.08357 + 11 Bend 2 1 4 121.22773 + 12 Bend 3 1 4 121.68870 + 13 Bend 4 6 7 121.22773 + 14 Bend 4 6 8 121.68870 + 15 Bend 5 4 6 117.43768 + 16 Bend 7 6 8 117.08357 + 17 Torsion 1 4 6 7 0.00000 + 18 Torsion 1 4 6 8 180.00000 + 19 Torsion 2 1 4 5 180.00000 + 20 Torsion 2 1 4 6 0.00000 + 21 Torsion 3 1 4 5 0.00000 + 22 Torsion 3 1 4 6 180.00000 + 23 Torsion 5 4 6 7 180.00000 + 24 Torsion 5 4 6 8 0.00000 + + + XYZ format geometry + ------------------- + 8 + geometry + C 1.23356930 0.00000000 -0.19643284 + H 1.30539041 0.00000000 -1.28059891 + H 2.16433665 0.00000000 0.36003805 + C 0.00000000 0.00000000 0.44401841 + H 0.00000000 0.00000000 1.53420536 + C -1.23356930 0.00000000 -0.19643284 + H -1.30539041 0.00000000 -1.28059891 + H -2.16433665 0.00000000 0.36003805 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.05327 | 1.08654 + 3 H | 1 C | 2.04927 | 1.08443 + 4 C | 1 C | 2.62656 | 1.38992 + 5 H | 4 C | 2.06015 | 1.09019 + 6 C | 4 C | 2.62656 | 1.38992 + 7 H | 6 C | 2.05327 | 1.08654 + 8 H | 6 C | 2.04927 | 1.08443 + ------------------------------------------------------------------------------ + number of included internuclear distances: 7 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 117.08 + 2 H | 1 C | 4 C | 121.23 + 3 H | 1 C | 4 C | 121.69 + 1 C | 4 C | 5 H | 117.44 + 1 C | 4 C | 6 C | 125.12 + 5 H | 4 C | 6 C | 117.44 + 4 C | 6 C | 7 H | 121.23 + 4 C | 6 C | 8 H | 121.69 + 7 H | 6 C | 8 H | 117.08 + ------------------------------------------------------------------------------ + number of included internuclear angles: 9 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + NWChem Property Module + ---------------------- + + + allylic_radical IBO localization + + + NWChem DFT Module + ----------------- + + + allylic_radical IBO localization + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 18 + a2 2 + b1 13 + b2 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 8 + No. of electrons : 23 + Alpha electrons : 12 + Beta electrons : 11 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 37 + number of shells: 25 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + H 0.35 60 11.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -115.47192514 + + Non-variational initial energy + ------------------------------ + + Total energy = -117.175105 + 1-e energy = -281.394383 + 2-e energy = 99.529834 + HOMO = -0.144674 + LUMO = 0.085646 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b1 3 a1 4 a1 5 b1 + 6 a1 7 a1 8 b1 9 b1 10 a1 + 11 b2 12 a2 13 b2 14 a1 15 a1 + 16 b1 17 a1 18 b1 19 a1 20 b1 + 21 b1 22 a1 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 2.710D+04 #integrals = 7.890D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /tmp/testjob.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 27633 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /tmp/testjob.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 147327 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.83 25830616 + Stack Space remaining (MW): 26.21 26213804 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -117.2043520728 -1.82D+02 6.04D-03 5.34D-02 0.2 + 6.35D-03 5.56D-02 + d= 0,ls=0.0,diis 2 -117.2344640777 -3.01D-02 1.65D-03 1.92D-03 0.2 + 1.73D-03 2.21D-03 + d= 0,ls=0.0,diis 3 -117.2355170466 -1.05D-03 8.35D-04 1.28D-03 0.2 + 8.19D-04 1.11D-03 + d= 0,ls=0.0,diis 4 -117.2362786507 -7.62D-04 3.90D-04 7.14D-05 0.3 + 2.22D-04 3.22D-05 + d= 0,ls=0.0,diis 5 -117.2363574889 -7.88D-05 5.71D-05 7.64D-06 0.3 + 1.82D-04 3.85D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -117.2363785636 -2.11D-05 9.71D-05 5.68D-06 0.3 + 6.74D-05 6.46D-07 + d= 0,ls=0.0,diis 7 -117.2363826777 -4.11D-06 5.89D-06 1.48D-08 0.4 + 5.29D-06 1.52D-08 + d= 0,ls=0.0,diis 8 -117.2363826954 -1.77D-08 1.90D-06 2.21D-09 0.4 + 2.26D-06 2.66D-09 + + + Total DFT energy = -117.236382695362 + One electron energy = -284.107509136771 + Coulomb energy = 120.273802621779 + Exchange-Corr. energy = -18.092120945436 + Nuclear repulsion energy = 64.689444765066 + + Numeric. integr. density = 23.000000851568 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 6.0 6.0 + a2 1.0 0.0 + b1 4.0 4.0 + b2 1.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.018863D+01 Symmetry=a1 + MO Center= -1.3D-15, 1.3D-31, 4.4D-01, r^2= 5.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.989195 4 C s 1 0.077157 1 C s + 25 0.077157 6 C s 15 0.035072 4 C s + 19 -0.030869 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.018556D+01 Symmetry=b1 + MO Center= 1.4D-10, -4.3D-18, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.703625 1 C s 25 -0.703625 6 C s + 2 0.025292 1 C s 26 -0.025292 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.018550D+01 Symmetry=a1 + MO Center= -1.4D-10, 2.6D-28, -1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699332 1 C s 25 0.699332 6 C s + 14 -0.109414 4 C s + + Vector 4 Occ=1.000000D+00 E=-7.923042D-01 Symmetry=a1 + MO Center= 2.0D-15, 1.1D-18, 8.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311971 4 C s 2 0.228055 1 C s + 26 0.228055 6 C s 6 0.185524 1 C s + 30 0.185524 6 C s 19 0.170879 4 C s + 14 -0.157014 4 C s 1 -0.116502 1 C s + 25 -0.116502 6 C s 3 -0.080682 1 C px + + Vector 5 Occ=1.000000D+00 E=-6.811422D-01 Symmetry=b1 + MO Center= 1.4D-18, 6.6D-17, -1.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.291768 1 C s 26 -0.291768 6 C s + 6 0.264563 1 C s 30 -0.264563 6 C s + 16 0.216367 4 C px 1 -0.146330 1 C s + 25 0.146330 6 C s 12 0.111269 3 H s + 36 -0.111269 8 H s 10 0.097830 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.566868D-01 Symmetry=a1 + MO Center= 4.3D-16, -1.0D-17, 4.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.242483 4 C s 19 0.232054 4 C s + 23 0.180814 5 H s 6 -0.164349 1 C s + 30 -0.164349 6 C s 18 0.152139 4 C pz + 2 -0.149518 1 C s 26 -0.149518 6 C s + 5 0.139435 1 C pz 29 0.139435 6 C pz + + Vector 7 Occ=1.000000D+00 E=-4.777968D-01 Symmetry=a1 + MO Center= -3.7D-15, 7.8D-18, 1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.276864 4 C pz 3 0.259085 1 C px + 27 -0.259085 6 C px 12 0.174037 3 H s + 36 0.174037 8 H s 5 0.133800 1 C pz + 29 0.133800 6 C pz 23 0.123991 5 H s + 13 0.109836 3 H s 37 0.109836 8 H s + + Vector 8 Occ=1.000000D+00 E=-4.357457D-01 Symmetry=b1 + MO Center= -2.5D-15, 9.0D-18, -4.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.311509 4 C px 5 0.302460 1 C pz + 29 -0.302460 6 C pz 10 -0.187507 2 H s + 34 0.187507 7 H s 3 -0.137896 1 C px + 27 -0.137896 6 C px 11 -0.131249 2 H s + 35 0.131249 7 H s 9 0.119677 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.847617D-01 Symmetry=b1 + MO Center= 5.4D-16, -4.7D-34, -9.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.320549 1 C px 27 0.320549 6 C px + 16 -0.249432 4 C px 12 0.211176 3 H s + 36 -0.211176 8 H s 13 0.196892 3 H s + 37 -0.196892 8 H s 5 0.127600 1 C pz + 29 -0.127600 6 C pz 7 0.120127 1 C px + + Vector 10 Occ=1.000000D+00 E=-3.585917D-01 Symmetry=a1 + MO Center= 2.6D-15, -1.2D-17, 1.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.325266 4 C pz 5 -0.256707 1 C pz + 29 -0.256707 6 C pz 23 0.246429 5 H s + 24 0.235425 5 H s 11 0.178591 2 H s + 35 0.178591 7 H s 10 0.172540 2 H s + 34 0.172540 7 H s 22 0.114703 4 C pz + + Vector 11 Occ=1.000000D+00 E=-3.175397D-01 Symmetry=b2 + MO Center= 7.3D-16, 3.3D-17, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.354758 4 C py 4 0.316187 1 C py + 28 0.316187 6 C py 8 0.213395 1 C py + 32 0.213395 6 C py 21 0.210351 4 C py + + Vector 12 Occ=1.000000D+00 E=-1.933727D-01 Symmetry=a2 + MO Center= -4.9D-16, -7.0D-17, -2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.437338 1 C py 28 -0.437338 6 C py + 8 0.388253 1 C py 32 -0.388253 6 C py + + Vector 13 Occ=0.000000D+00 E= 4.873411D-02 Symmetry=b2 + MO Center= -4.5D-17, -2.6D-17, 1.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.759037 4 C py 17 0.499591 4 C py + 8 -0.486650 1 C py 32 -0.486650 6 C py + 4 -0.285542 1 C py 28 -0.285542 6 C py + + Vector 14 Occ=0.000000D+00 E= 1.105924D-01 Symmetry=a1 + MO Center= 1.6D-16, 4.9D-17, 6.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.061885 3 H s 37 1.061885 8 H s + 24 1.031659 5 H s 6 -0.921185 1 C s + 19 -0.919617 4 C s 30 -0.921185 6 C s + 7 -0.496574 1 C px 31 0.496574 6 C px + 22 -0.457779 4 C pz 11 0.382028 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.336269D-01 Symmetry=a1 + MO Center= 2.4D-14, 1.5D-16, -6.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242144 2 H s 35 1.242144 7 H s + 24 -0.984890 5 H s 6 -0.832039 1 C s + 30 -0.832039 6 C s 9 0.568865 1 C pz + 33 0.568865 6 C pz 19 0.544640 4 C s + 22 0.319169 4 C pz 5 0.228905 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.502236D-01 Symmetry=b1 + MO Center= -2.6D-14, -2.3D-17, -4.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.778640 1 C s 30 -1.778640 6 C s + 11 -1.000884 2 H s 35 1.000884 7 H s + 13 -0.950460 3 H s 37 0.950460 8 H s + 20 -0.655101 4 C px 7 0.192477 1 C px + 31 0.192477 6 C px 3 0.134343 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.945381D-01 Symmetry=b1 + MO Center= -6.0D-14, -2.0D-18, -3.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.314625 3 H s 37 -1.314625 8 H s + 11 -1.048848 2 H s 35 1.048848 7 H s + 9 -0.817431 1 C pz 33 0.817431 6 C pz + 7 -0.702856 1 C px 31 -0.702856 6 C px + 5 -0.240030 1 C pz 29 0.240030 6 C pz + + Vector 18 Occ=0.000000D+00 E= 1.994170D-01 Symmetry=a1 + MO Center= 4.5D-14, -1.6D-16, 7.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 2.241820 4 C s 24 -1.522620 5 H s + 9 -0.968039 1 C pz 13 0.970370 3 H s + 33 -0.968039 6 C pz 37 0.970370 8 H s + 11 -0.713075 2 H s 35 -0.713075 7 H s + 22 0.701435 4 C pz 6 -0.677862 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.094262D-01 Symmetry=a1 + MO Center= -2.0D-14, -3.8D-17, -1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 3.509969 4 C s 22 -2.455881 4 C pz + 7 2.076582 1 C px 31 -2.076582 6 C px + 6 -1.889875 1 C s 30 -1.889875 6 C s + 24 1.347214 5 H s 13 -0.886021 3 H s + 37 -0.886021 8 H s 11 0.504653 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.735607D-01 Symmetry=b1 + MO Center= 3.7D-14, 2.6D-17, -1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.515496 4 C px 6 -2.062663 1 C s + 30 2.062663 6 C s 9 -1.678155 1 C pz + 33 1.678155 6 C pz 7 1.635139 1 C px + 31 1.635139 6 C px 11 -1.074280 2 H s + 35 1.074280 7 H s 16 0.370034 4 C px + + Vector 21 Occ=0.000000D+00 E= 5.184720D-01 Symmetry=b1 + MO Center= -7.1D-16, 2.4D-32, 4.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.072150 4 C px 16 -0.518091 4 C px + 9 0.514299 1 C pz 33 -0.514299 6 C pz + 7 -0.484996 1 C px 31 -0.484996 6 C px + 6 -0.461500 1 C s 30 0.461500 6 C s + 5 -0.368394 1 C pz 29 0.368394 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.272534D-01 Symmetry=b2 + MO Center= -7.2D-16, -1.4D-21, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.683870 1 C py 8 -0.685405 1 C py + 28 0.683870 6 C py 32 -0.685405 6 C py + 17 0.406451 4 C py 21 -0.138282 4 C py + + Vector 23 Occ=0.000000D+00 E= 5.453064D-01 Symmetry=a1 + MO Center= 2.6D-16, 5.0D-17, -3.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.588233 1 C px 31 0.588233 6 C px + 3 0.557448 1 C px 27 -0.557448 6 C px + 22 -0.386603 4 C pz 9 -0.306213 1 C pz + 33 -0.306213 6 C pz 12 0.295561 3 H s + 36 0.295561 8 H s 2 -0.269548 1 C s + + Vector 24 Occ=0.000000D+00 E= 5.941277D-01 Symmetry=a2 + MO Center= 4.3D-15, -6.0D-16, -2.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.869603 1 C py 32 -0.869603 6 C py + 4 -0.756232 1 C py 28 0.756232 6 C py + + Vector 25 Occ=0.000000D+00 E= 6.528246D-01 Symmetry=a1 + MO Center= 5.7D-16, 6.3D-17, 5.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.810897 1 C pz 33 0.810897 6 C pz + 19 0.610975 4 C s 23 -0.590939 5 H s + 5 -0.446797 1 C pz 29 -0.446797 6 C pz + 2 -0.414759 1 C s 26 -0.414759 6 C s + 3 0.361939 1 C px 27 -0.361939 6 C px + + Vector 26 Occ=0.000000D+00 E= 6.631011D-01 Symmetry=b2 + MO Center= -4.1D-15, -2.2D-22, 4.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.579206 4 C py 17 -1.006958 4 C py + 8 -0.742633 1 C py 32 -0.742633 6 C py + 4 0.311746 1 C py 28 0.311746 6 C py + + Vector 27 Occ=0.000000D+00 E= 6.728866D-01 Symmetry=a1 + MO Center= 1.0D-14, -1.2D-16, -3.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.256767 4 C s 6 0.900120 1 C s + 30 0.900120 6 C s 15 -0.850745 4 C s + 2 -0.554911 1 C s 26 -0.554911 6 C s + 7 0.526938 1 C px 31 -0.526938 6 C px + 10 -0.415485 2 H s 12 -0.413490 3 H s + + Vector 28 Occ=0.000000D+00 E= 6.940530D-01 Symmetry=b1 + MO Center= -6.7D-15, 5.7D-16, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.777706 4 C px 6 -0.696096 1 C s + 30 0.696096 6 C s 7 -0.657885 1 C px + 31 -0.657885 6 C px 20 -0.646742 4 C px + 10 0.393732 2 H s 34 -0.393732 7 H s + 12 0.385313 3 H s 36 -0.385313 8 H s + + Vector 29 Occ=0.000000D+00 E= 8.529369D-01 Symmetry=a1 + MO Center= -5.0D-18, -2.2D-18, -1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.040805 4 C pz 24 -1.790923 5 H s + 9 -1.604541 1 C pz 33 -1.604541 6 C pz + 11 -1.331213 2 H s 35 -1.331213 7 H s + 6 1.288500 1 C s 30 1.288500 6 C s + 7 -1.102555 1 C px 31 1.102555 6 C px + + Vector 30 Occ=0.000000D+00 E= 8.824746D-01 Symmetry=b1 + MO Center= 3.5D-14, 1.1D-17, -1.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.892821 1 C pz 33 -1.892821 6 C pz + 13 -1.569877 3 H s 37 1.569877 8 H s + 20 -1.522827 4 C px 6 1.251634 1 C s + 30 -1.251634 6 C s 11 1.166054 2 H s + 35 -1.166054 7 H s 7 0.794224 1 C px + + Vector 31 Occ=0.000000D+00 E= 9.258873D-01 Symmetry=a1 + MO Center= -3.3D-15, 2.0D-18, 6.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.903851 5 H s 22 -1.385920 4 C pz + 19 -0.829461 4 C s 23 -0.826735 5 H s + 11 -0.776601 2 H s 35 -0.776601 7 H s + 18 0.729552 4 C pz 15 0.599836 4 C s + 9 -0.496541 1 C pz 33 -0.496541 6 C pz + + Vector 32 Occ=0.000000D+00 E= 9.484157D-01 Symmetry=a1 + MO Center= -2.3D-14, -1.9D-17, 4.2D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.297346 1 C s 30 1.297346 6 C s + 13 -1.215212 3 H s 37 -1.215212 8 H s + 19 0.860352 4 C s 2 -0.825654 1 C s + 26 -0.825654 6 C s 7 0.664925 1 C px + 31 -0.664925 6 C px 12 0.622769 3 H s + + Vector 33 Occ=0.000000D+00 E= 9.803830D-01 Symmetry=b1 + MO Center= -2.3D-15, 3.3D-18, -6.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.503241 4 C px 11 -1.269582 2 H s + 35 1.269582 7 H s 7 0.992531 1 C px + 31 0.992531 6 C px 13 -0.819100 3 H s + 37 0.819100 8 H s 9 -0.786768 1 C pz + 33 0.786768 6 C pz 10 0.638921 2 H s + + Vector 34 Occ=0.000000D+00 E= 1.025991D+00 Symmetry=b1 + MO Center= 3.9D-14, 1.2D-17, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.901399 1 C s 30 -3.901399 6 C s + 20 -2.724514 4 C px 2 -1.454449 1 C s + 26 1.454449 6 C s 7 -1.260182 1 C px + 31 -1.260182 6 C px 16 0.517882 4 C px + 9 0.507381 1 C pz 33 -0.507381 6 C pz + + Vector 35 Occ=0.000000D+00 E= 1.165403D+00 Symmetry=a1 + MO Center= -9.0D-13, 2.0D-17, 4.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 5.965253 4 C s 6 -3.337609 1 C s + 30 -3.337609 6 C s 15 -1.723962 4 C s + 2 1.004290 1 C s 26 1.004290 6 C s + 9 -0.917896 1 C pz 33 -0.917896 6 C pz + 7 0.711459 1 C px 31 -0.711459 6 C px + + Vector 36 Occ=0.000000D+00 E= 1.170182D+00 Symmetry=b1 + MO Center= 8.6D-13, 2.8D-19, -1.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.503238 4 C px 9 -2.313617 1 C pz + 33 2.313617 6 C pz 6 -2.160866 1 C s + 30 2.160866 6 C s 12 0.709991 3 H s + 36 -0.709991 8 H s 13 0.626903 3 H s + 37 -0.626903 8 H s 10 -0.554108 2 H s + + Vector 37 Occ=0.000000D+00 E= 1.357576D+00 Symmetry=a1 + MO Center= -5.3D-15, 2.4D-18, 1.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 4.832214 4 C pz 19 -3.641134 4 C s + 6 3.023516 1 C s 30 3.023516 6 C s + 7 -1.806589 1 C px 31 1.806589 6 C px + 9 -1.531209 1 C pz 33 -1.531209 6 C pz + 24 -1.440044 5 H s 15 0.983842 4 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.019220D+01 Symmetry=a1 + MO Center= 1.3D-16, 1.9D-32, 4.4D-01, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.994927 4 C s 15 0.035889 4 C s + 19 -0.032312 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.017635D+01 Symmetry=b1 + MO Center= -5.0D-11, 3.6D-18, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.703756 1 C s 25 -0.703756 6 C s + + Vector 3 Occ=1.000000D+00 E=-1.017633D+01 Symmetry=a1 + MO Center= 5.0D-11, 8.1D-29, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.703543 1 C s 25 0.703543 6 C s + + Vector 4 Occ=1.000000D+00 E=-7.813210D-01 Symmetry=a1 + MO Center= -9.9D-16, -4.6D-18, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.334798 4 C s 19 0.228980 4 C s + 2 0.211041 1 C s 26 0.211041 6 C s + 14 -0.167486 4 C s 6 0.140101 1 C s + 30 0.140101 6 C s 1 -0.108452 1 C s + 25 -0.108452 6 C s 23 0.086298 5 H s + + Vector 5 Occ=1.000000D+00 E=-6.548964D-01 Symmetry=b1 + MO Center= 7.0D-16, 2.5D-16, -9.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.285049 1 C s 26 -0.285049 6 C s + 16 0.232796 4 C px 6 0.213290 1 C s + 30 -0.213290 6 C s 1 -0.142246 1 C s + 25 0.142246 6 C s 12 0.120878 3 H s + 36 -0.120878 8 H s 10 0.104118 2 H s + + Vector 6 Occ=1.000000D+00 E=-5.495977D-01 Symmetry=a1 + MO Center= -1.6D-15, 2.3D-17, 3.5D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.224060 4 C s 19 0.208695 4 C s + 23 0.180390 5 H s 18 0.172428 4 C pz + 2 -0.157118 1 C s 26 -0.157118 6 C s + 6 -0.145728 1 C s 10 -0.146430 2 H s + 30 -0.145728 6 C s 34 -0.146430 7 H s + + Vector 7 Occ=1.000000D+00 E=-4.726166D-01 Symmetry=a1 + MO Center= 3.6D-15, 2.1D-17, 2.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.281695 4 C pz 3 0.256916 1 C px + 27 -0.256916 6 C px 12 0.181808 3 H s + 36 0.181808 8 H s 13 0.122329 3 H s + 23 0.122663 5 H s 37 0.122329 8 H s + 5 0.119903 1 C pz 29 0.119903 6 C pz + + Vector 8 Occ=1.000000D+00 E=-4.295553D-01 Symmetry=b1 + MO Center= -3.3D-15, -3.5D-17, -4.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.320056 4 C px 5 0.293132 1 C pz + 29 -0.293132 6 C pz 10 -0.193215 2 H s + 34 0.193215 7 H s 11 -0.142969 2 H s + 35 0.142969 7 H s 3 -0.138391 1 C px + 27 -0.138391 6 C px 9 0.109603 1 C pz + + Vector 9 Occ=1.000000D+00 E=-3.786139D-01 Symmetry=b1 + MO Center= 2.0D-15, 6.0D-18, -9.7D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310580 1 C px 27 0.310580 6 C px + 16 -0.254813 4 C px 12 0.216488 3 H s + 36 -0.216488 8 H s 13 0.211611 3 H s + 37 -0.211611 8 H s 5 0.127912 1 C pz + 29 -0.127912 6 C pz 7 0.108943 1 C px + + Vector 10 Occ=1.000000D+00 E=-3.558635D-01 Symmetry=a1 + MO Center= -2.7D-16, -2.3D-31, 8.7D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.323275 4 C pz 5 -0.253791 1 C pz + 29 -0.253791 6 C pz 23 0.239061 5 H s + 24 0.229499 5 H s 11 0.189921 2 H s + 35 0.189921 7 H s 10 0.178505 2 H s + 34 0.178505 7 H s 22 0.111371 4 C pz + + Vector 11 Occ=1.000000D+00 E=-2.866724D-01 Symmetry=b2 + MO Center= -1.1D-15, 3.3D-16, 1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.445361 4 C py 21 0.304822 4 C py + 4 0.240794 1 C py 28 0.240794 6 C py + 8 0.160156 1 C py 32 0.160156 6 C py + + Vector 12 Occ=0.000000D+00 E=-6.885084D-02 Symmetry=a2 + MO Center= 2.1D-15, -4.4D-16, -2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.432503 1 C py 32 -0.432503 6 C py + 4 0.397830 1 C py 28 -0.397830 6 C py + + Vector 13 Occ=0.000000D+00 E= 7.554204D-02 Symmetry=b2 + MO Center= -1.4D-15, -4.5D-16, 5.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.710597 4 C py 8 -0.555117 1 C py + 32 -0.555117 6 C py 17 0.451117 4 C py + 4 -0.295128 1 C py 28 -0.295128 6 C py + + Vector 14 Occ=0.000000D+00 E= 1.140442D-01 Symmetry=a1 + MO Center= 1.2D-14, 5.5D-17, 8.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.223162 5 H s 19 1.120662 4 C s + 13 -1.011807 3 H s 37 -1.011807 8 H s + 6 0.739425 1 C s 30 0.739425 6 C s + 22 0.503319 4 C pz 7 0.500618 1 C px + 31 -0.500618 6 C px 18 0.240558 4 C pz + + Vector 15 Occ=0.000000D+00 E= 1.380966D-01 Symmetry=a1 + MO Center= -1.5D-16, 4.2D-16, -8.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.288027 2 H s 35 1.288027 7 H s + 6 -0.951060 1 C s 30 -0.951060 6 C s + 24 -0.825756 5 H s 9 0.575182 1 C pz + 33 0.575182 6 C pz 19 0.343224 4 C s + 22 0.269610 4 C pz 5 0.221668 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.591527D-01 Symmetry=b1 + MO Center= 1.0D-14, 5.1D-17, -4.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.767337 1 C s 30 -1.767337 6 C s + 11 -1.007149 2 H s 35 1.007149 7 H s + 13 -0.975802 3 H s 37 0.975802 8 H s + 20 -0.614762 4 C px 7 0.226763 1 C px + 31 0.226763 6 C px 3 0.137385 1 C px + + Vector 17 Occ=0.000000D+00 E= 1.987900D-01 Symmetry=b1 + MO Center= -3.2D-15, 2.0D-17, -3.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.307085 3 H s 37 -1.307085 8 H s + 11 -1.069480 2 H s 35 1.069480 7 H s + 9 -0.830439 1 C pz 33 0.830439 6 C pz + 7 -0.702336 1 C px 31 -0.702336 6 C px + 5 -0.240846 1 C pz 29 0.240846 6 C pz + + Vector 18 Occ=0.000000D+00 E= 2.023402D-01 Symmetry=a1 + MO Center= -1.9D-14, -3.5D-17, 7.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 2.136848 4 C s 24 -1.489193 5 H s + 13 1.037768 3 H s 37 1.037768 8 H s + 9 -0.975685 1 C pz 33 -0.975685 6 C pz + 22 0.718067 4 C pz 11 -0.711350 2 H s + 35 -0.711350 7 H s 6 -0.689344 1 C s + + Vector 19 Occ=0.000000D+00 E= 3.122795D-01 Symmetry=a1 + MO Center= 2.1D-15, 2.0D-19, -2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 3.554960 4 C s 22 -2.448637 4 C pz + 7 2.076777 1 C px 31 -2.076777 6 C px + 6 -1.928774 1 C s 30 -1.928774 6 C s + 24 1.320169 5 H s 13 -0.856774 3 H s + 37 -0.856774 8 H s 11 0.517619 2 H s + + Vector 20 Occ=0.000000D+00 E= 3.774371D-01 Symmetry=b1 + MO Center= 2.9D-16, -1.2D-16, -1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.542853 4 C px 6 -2.090481 1 C s + 30 2.090481 6 C s 9 -1.682595 1 C pz + 33 1.682595 6 C pz 7 1.635159 1 C px + 31 1.635159 6 C px 11 -1.061877 2 H s + 35 1.061877 7 H s 16 0.352910 4 C px + + Vector 21 Occ=0.000000D+00 E= 5.219394D-01 Symmetry=b1 + MO Center= -2.4D-15, -6.5D-18, 4.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.085056 4 C px 16 -0.531163 4 C px + 9 0.501859 1 C pz 33 -0.501859 6 C pz + 7 -0.485336 1 C px 31 -0.485336 6 C px + 6 -0.464869 1 C s 30 0.464869 6 C s + 5 -0.360958 1 C pz 29 0.360958 6 C pz + + Vector 22 Occ=0.000000D+00 E= 5.490252D-01 Symmetry=a1 + MO Center= 2.5D-16, -3.0D-17, -3.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.556444 1 C px 31 0.556444 6 C px + 3 0.545846 1 C px 27 -0.545846 6 C px + 22 -0.436341 4 C pz 9 -0.304222 1 C pz + 33 -0.304222 6 C pz 12 0.299349 3 H s + 36 0.299349 8 H s 10 -0.270669 2 H s + + Vector 23 Occ=0.000000D+00 E= 5.590145D-01 Symmetry=b2 + MO Center= 1.7D-15, 3.9D-20, 2.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.623372 1 C py 28 0.623372 6 C py + 17 0.595780 4 C py 21 -0.502201 4 C py + 8 -0.481101 1 C py 32 -0.481101 6 C py + + Vector 24 Occ=0.000000D+00 E= 6.397364D-01 Symmetry=a2 + MO Center= 2.1D-15, -5.4D-16, -2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.848463 1 C py 32 0.848463 6 C py + 4 0.777742 1 C py 28 -0.777742 6 C py + + Vector 25 Occ=0.000000D+00 E= 6.571127D-01 Symmetry=a1 + MO Center= 3.9D-16, -3.0D-17, 5.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.768800 1 C pz 33 0.768800 6 C pz + 19 0.716643 4 C s 23 -0.599720 5 H s + 5 -0.436907 1 C pz 29 -0.436907 6 C pz + 2 -0.418733 1 C s 26 -0.418733 6 C s + 15 -0.386911 4 C s 3 0.371314 1 C px + + Vector 26 Occ=0.000000D+00 E= 6.650933D-01 Symmetry=b2 + MO Center= -3.7D-15, 1.2D-20, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.511068 4 C py 17 -0.893198 4 C py + 8 -0.859294 1 C py 32 -0.859294 6 C py + 4 0.461192 1 C py 28 0.461192 6 C py + + Vector 27 Occ=0.000000D+00 E= 6.806360D-01 Symmetry=a1 + MO Center= -2.2D-14, -2.5D-16, -3.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.332375 4 C s 15 -0.867716 4 C s + 6 0.813298 1 C s 30 0.813298 6 C s + 7 0.542491 1 C px 31 -0.542491 6 C px + 2 -0.503561 1 C s 26 -0.503561 6 C s + 9 -0.418566 1 C pz 10 -0.419445 2 H s + + Vector 28 Occ=0.000000D+00 E= 7.033099D-01 Symmetry=b1 + MO Center= 2.4D-14, 8.3D-16, -1.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.788288 4 C px 20 -0.674094 4 C px + 7 -0.661854 1 C px 31 -0.661854 6 C px + 6 -0.630476 1 C s 30 0.630476 6 C s + 10 0.396404 2 H s 34 -0.396404 7 H s + 12 0.380833 3 H s 36 -0.380833 8 H s + + Vector 29 Occ=0.000000D+00 E= 8.556738D-01 Symmetry=a1 + MO Center= 8.8D-16, -3.5D-18, 5.4D-03, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.086266 4 C pz 24 -1.884454 5 H s + 9 -1.589809 1 C pz 33 -1.589809 6 C pz + 11 -1.282226 2 H s 35 -1.282226 7 H s + 6 1.240791 1 C s 30 1.240791 6 C s + 7 -1.103664 1 C px 31 1.103664 6 C px + + Vector 30 Occ=0.000000D+00 E= 8.884970D-01 Symmetry=b1 + MO Center= 5.2D-15, 2.7D-17, -1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.858665 1 C pz 33 -1.858665 6 C pz + 13 -1.540946 3 H s 37 1.540946 8 H s + 20 -1.444318 4 C px 11 1.173873 2 H s + 35 -1.173873 7 H s 6 1.163680 1 C s + 30 -1.163680 6 C s 7 0.790994 1 C px + + Vector 31 Occ=0.000000D+00 E= 9.261122D-01 Symmetry=a1 + MO Center= -1.1D-15, -2.4D-17, 6.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.832808 5 H s 22 -1.238210 4 C pz + 19 -0.888600 4 C s 23 -0.822241 5 H s + 11 -0.808235 2 H s 35 -0.808235 7 H s + 18 0.687265 4 C pz 15 0.623517 4 C s + 9 -0.575791 1 C pz 33 -0.575791 6 C pz + + Vector 32 Occ=0.000000D+00 E= 9.551284D-01 Symmetry=a1 + MO Center= -8.8D-14, -1.8D-17, -1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.189721 1 C s 30 1.189721 6 C s + 13 -1.179195 3 H s 37 -1.179195 8 H s + 19 1.045387 4 C s 2 -0.815210 1 C s + 26 -0.815210 6 C s 7 0.703016 1 C px + 31 -0.703016 6 C px 15 -0.633826 4 C s + + Vector 33 Occ=0.000000D+00 E= 9.846395D-01 Symmetry=b1 + MO Center= 6.8D-14, -3.4D-18, -5.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.669935 4 C px 11 -1.220491 2 H s + 35 1.220491 7 H s 7 1.086507 1 C px + 31 1.086507 6 C px 13 -0.825203 3 H s + 37 0.825203 8 H s 9 -0.803932 1 C pz + 33 0.803932 6 C pz 10 0.633004 2 H s + + Vector 34 Occ=0.000000D+00 E= 1.045939D+00 Symmetry=b1 + MO Center= 1.1D-14, -2.6D-17, -1.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.964977 1 C s 30 -3.964977 6 C s + 20 -2.659044 4 C px 2 -1.495432 1 C s + 26 1.495432 6 C s 7 -1.162894 1 C px + 31 -1.162894 6 C px 9 0.504400 1 C pz + 33 -0.504400 6 C pz 11 -0.478805 2 H s + + Vector 35 Occ=0.000000D+00 E= 1.171369D+00 Symmetry=a1 + MO Center= -9.7D-14, 3.8D-18, 4.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 5.876531 4 C s 6 -3.385953 1 C s + 30 -3.385953 6 C s 15 -1.673056 4 C s + 2 1.046991 1 C s 26 1.046991 6 C s + 9 -0.918909 1 C pz 33 -0.918909 6 C pz + 7 0.681526 1 C px 31 -0.681526 6 C px + + Vector 36 Occ=0.000000D+00 E= 1.174800D+00 Symmetry=b1 + MO Center= 7.0D-14, -4.2D-18, -2.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 3.481140 4 C px 9 -2.330247 1 C pz + 33 2.330247 6 C pz 6 -2.127991 1 C s + 30 2.127991 6 C s 12 0.703473 3 H s + 36 -0.703473 8 H s 13 0.648763 3 H s + 37 -0.648763 8 H s 10 -0.550384 2 H s + + Vector 37 Occ=0.000000D+00 E= 1.358683D+00 Symmetry=a1 + MO Center= 3.1D-14, -1.7D-18, 5.2D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 4.833408 4 C pz 19 -3.660693 4 C s + 6 3.051769 1 C s 30 3.051769 6 C s + 7 -1.806903 1 C px 31 1.806903 6 C px + 9 -1.534098 1 C pz 33 -1.534098 6 C pz + 24 -1.438088 5 H s 15 0.985971 4 C s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.996 1.000 0.996 0.998 1.000 0.997 0.999 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.985 0.999 0.984 0.987 0.988 0.999 1.000 0.999 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 23 22 24 25 26 27 28 29 30 + overlap 1.000 0.976 1.000 0.999 0.999 0.977 0.999 1.000 0.999 1.000 + + + alpha 31 32 33 34 35 36 37 + beta 31 32 33 34 35 36 37 + overlap 0.997 0.998 0.998 0.997 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7820 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.01402197 + + moments of inertia (a.u.) + ------------------ + 32.956100368337 0.000000000000 0.000000000000 + 0.000000000000 209.357428735927 0.000000000000 + 0.000000000000 0.000000000000 176.401328367590 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000 + + 1 1 0 0 -0.000000 0.000000 -0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.031414 0.307328 -0.275914 -0.000000 + + 2 2 0 0 -13.129896 -65.543410 -58.422013 110.835527 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 2 0 -16.084355 -9.130938 -6.953417 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.018523 -20.219446 -19.720804 26.921727 + + + Parallel integral file used 5 records with 0 large values + + + +-------------------------------------------------------------------------------- + + **************************** + *** ORBITAL LOCALIZATION *** + **************************** + + Pipek-Mezey localization + ------------------------ + (occ and virt orbitals) + + UNRESTRICTED calculation + + ====== + Spin 1 + ====== + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.2559228767 3.6918587305 0.00D+00 + 2 2.1249911344 1.6728883424 7.85D-01 + 3 1.9048716236 1.5858014282 3.32D-01 + 4 1.9047701566 1.5857194366 7.12D-03 + 5 1.9047640836 1.5857186563 2.25D-04 + 6 1.9047635632 1.5857186044 1.25D-05 + 7 1.9047635601 1.5857186019 6.15D-07 + 8 1.9047635602 1.5857186019 2.27D-08 + 9 1.9047635602 1.5857186019 0.00D+00 + + 1 -10.127192 1.000 6( 1.00) + 2 -10.127192 1.000 1( 1.00) + 3 -10.124554 1.000 4( 1.00) + 4 -0.628127 1.000 1( 0.56) 4( 0.48) 5(-0.01) + 5 -0.628127 1.000 6( 0.56) 4( 0.48) 5(-0.01) + 6 -0.524879 1.000 6( 0.59) 7( 0.44) 4(-0.01) 8(-0.01) + 7 -0.524879 1.000 1( 0.59) 2( 0.44) 4(-0.01) 3(-0.01) + 8 -0.524877 1.000 1( 0.58) 3( 0.44) 2(-0.01) + 9 -0.524877 1.000 6( 0.58) 8( 0.44) 7(-0.01) + 10 -0.512008 1.000 4( 0.55) 5( 0.47) 6(-0.01) 1(-0.01) + 11 -0.255456 1.000 1( 0.80) 4( 0.20) + 12 -0.255456 1.000 6( 0.80) 4( 0.20) + + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.1332188095 3.3068237850 0.00D+00 + 2 3.6740579588 1.2171387504 7.85D-01 + 3 2.6274985650 0.9490790944 7.79D-01 + 4 2.2531834883 0.8822025972 7.10D-01 + 5 2.2531834714 0.8816443203 3.37D-02 + 6 2.2531834714 0.8816095406 5.65D-03 + 7 2.2531834714 0.8816061414 1.30D-03 + 8 2.2531834714 0.8816058148 2.77D-04 + 9 2.2531834714 0.8816057295 5.86D-05 + 10 2.2531834714 0.8816057056 1.26D-05 + 11 2.2531834714 0.8816056998 2.70D-06 + 12 2.2531834714 0.8816056985 5.77D-07 + 13 2.2531834714 0.8816056982 1.23D-07 + 14 2.2531834714 0.8816056981 2.66D-08 + 15 2.2531834714 0.8816056979 5.27D-09 + + 13 0.106282 0.000 4( 0.60) 6( 0.20) 1( 0.20) + 14 0.141616 0.000 3( 0.71) 1( 0.33) 4(-0.03) + 15 0.141616 0.000 8( 0.71) 6( 0.33) 4(-0.03) + 16 0.148102 0.000 2( 0.71) 1( 0.33) 4(-0.03) + 17 0.148102 0.000 7( 0.71) 6( 0.33) 4(-0.03) + 18 0.151257 0.000 4( 1.10) 1(-0.05) 6(-0.05) + 19 0.169598 0.000 7( 1.34) 6(-0.31) 8(-0.01) + 20 0.169598 0.000 2( 1.34) 1(-0.31) 3(-0.01) + 21 0.175630 0.000 8( 1.34) 6(-0.32) 7(-0.01) + 22 0.175630 0.000 3( 1.34) 1(-0.32) 2(-0.01) + 23 0.179280 0.000 6( 1.56) 8(-0.45) 4(-0.11) + 24 0.179280 0.000 1( 1.56) 3(-0.45) 4(-0.11) + 25 0.180818 0.000 4( 1.75) 5(-0.53) 1(-0.12) 6(-0.12) + 26 0.202787 0.000 5( 0.72) 4( 0.34) 6(-0.02) 1(-0.02) + 27 0.211256 0.000 5( 1.40) 4(-0.38) + 28 0.215876 0.000 1( 1.57) 2(-0.45) 4(-0.14) + 29 0.215876 0.000 6( 1.57) 7(-0.45) 4(-0.14) + 30 0.234931 0.000 4( 2.06) 1(-0.86) 6(-0.21) + 31 0.234931 0.000 4( 2.06) 6(-0.86) 1(-0.21) + 32 0.315868 0.000 1( 0.51) 4( 0.50) + 33 0.315868 0.000 6( 0.51) 4( 0.50) + 34 0.320354 0.000 6( 1.85) 4(-0.86) 1( 0.03) 5(-0.02) + 35 0.320354 0.000 1( 1.85) 4(-0.86) 6( 0.03) 5(-0.02) + 36 0.571468 0.000 6( 1.05) 4(-0.05) + 37 0.571468 0.000 1( 1.05) 4(-0.05) + + PM transformation (occ.) written to file + ./testjob.lmotrans_A + + ====== + Spin 2 + ====== + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.4954065000 3.8849109208 0.00D+00 + 2 2.3194047351 1.8313227050 7.85D-01 + 3 2.3194047351 1.6960699528 2.81D-01 + 4 2.3194047351 1.6958291179 1.16D-02 + 5 2.3194047351 1.6958284717 3.14D-04 + 6 2.3194047351 1.6958284482 1.38D-05 + 7 2.3194047351 1.6958284476 3.42D-07 + 8 2.3194047351 1.6958284476 0.00D+00 + + 1 -10.126831 1.000 4( 1.00) + 2 -10.120729 1.000 6( 1.00) + 3 -10.120729 1.000 1( 1.00) + 4 -0.624331 1.000 4( 0.52) 6( 0.51) 5(-0.01) 7(-0.01) + 5 -0.624331 1.000 4( 0.52) 1( 0.51) 5(-0.01) 2(-0.01) + 6 -0.517625 1.000 4( 0.56) 5( 0.46) 1(-0.01) 6(-0.01) + 7 -0.508351 1.000 1( 0.53) 3( 0.48) 2(-0.01) + 8 -0.508351 1.000 6( 0.53) 8( 0.48) 7(-0.01) + 9 -0.508032 1.000 6( 0.54) 7( 0.48) 8(-0.01) + 10 -0.508032 1.000 1( 0.54) 2( 0.48) 3(-0.01) + 11 -0.286672 1.000 4( 0.59) 6( 0.21) 1( 0.21) + + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.1890992881 3.3496158079 0.00D+00 + 2 4.9938660018 1.4228466242 7.85D-01 + 3 2.1105100136 0.9206475339 7.83D-01 + 4 1.9146964810 0.8806102935 2.50D-01 + 5 1.9121131905 0.8801978385 7.72D-02 + 6 1.9117665341 0.8801838830 1.37D-02 + 7 1.9117452414 0.8801830262 3.16D-03 + 8 1.9117399680 0.8801831497 7.27D-04 + 9 1.9117385814 0.8801831530 1.65D-04 + 10 1.9117382555 0.8801831495 3.78D-05 + 11 1.9117381811 0.8801831481 8.69D-06 + 12 1.9117381633 0.8801831477 2.01D-06 + 13 1.9117381572 0.8801831476 4.66D-07 + 14 1.9117381582 0.8801831476 1.08D-07 + 15 1.9117381596 0.8801831477 2.39D-08 + 16 1.9117381592 0.8801831477 7.45D-09 + + 12 1.801322 0.000 6( 0.81) 4( 0.20) 1(-0.01) + 13 1.801322 0.000 1( 0.81) 4( 0.20) 6(-0.01) + 14 1.882100 0.000 3( 0.68) 1( 0.36) 4(-0.03) + 15 1.882100 0.000 8( 0.68) 6( 0.36) 4(-0.03) + 16 1.888685 0.000 2( 0.68) 1( 0.36) 4(-0.03) + 17 1.888685 0.000 7( 0.68) 6( 0.36) 4(-0.03) + 18 1.904102 0.000 7( 1.33) 6(-0.30) 8(-0.01) + 19 1.904102 0.000 2( 1.33) 1(-0.30) 3(-0.01) + 20 1.910380 0.000 8( 1.33) 6(-0.31) 7(-0.01) + 21 1.910380 0.000 3( 1.33) 1(-0.31) 2(-0.01) + 22 1.912438 0.000 1( 1.55) 3(-0.44) 4(-0.11) + 23 1.912438 0.000 6( 1.55) 8(-0.44) 4(-0.11) + 24 1.918287 0.000 4( 1.76) 5(-0.53) 1(-0.13) 6(-0.13) + 25 1.939169 0.000 5( 0.74) 4( 0.33) 1(-0.02) 6(-0.02) + 26 1.943974 0.000 5( 1.41) 4(-0.39) + 27 1.945489 0.000 6( 1.57) 7(-0.44) 4(-0.14) + 28 1.945489 0.000 1( 1.57) 2(-0.44) 4(-0.14) + 29 1.970617 0.000 4( 2.06) 1(-0.86) 6(-0.20) 7( 0.01) + 30 1.970617 0.000 4( 2.06) 6(-0.86) 1(-0.20) 2( 0.01) + 31 2.052539 0.000 6( 1.86) 4(-0.87) 1( 0.03) 5(-0.02) + 32 2.052539 0.000 1( 1.86) 4(-0.87) 6( 0.03) 5(-0.02) + 33 2.054258 0.000 6( 0.55) 4( 0.47) 1(-0.01) + 34 2.054258 0.000 1( 0.55) 4( 0.47) 6(-0.01) + 35 2.406100 0.000 1( 1.05) 4(-0.05) + 36 2.406100 0.000 6( 1.05) 4(-0.05) + 37 2.411032 0.000 4( 1.11) 6(-0.05) 1(-0.05) + + PM transformation (occ.) written to file + ./testjob.lmotrans_B + + Exiting Localization driver routine + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000000 Z = -0.0000000 + + Dipole moment 0.0314140205 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0314140205 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0314140205 A.U. + + Dipole moment 0.0798470791 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0798470791 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0798470791 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 57 + current total bytes 0 0 + maximum total bytes 3070104 22513544 + maximum total K-bytes 3071 22514 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 0.4s wall: 0.4s diff --git a/src/property/prop_input.F b/src/property/prop_input.F index e557def80c..ec1f470401 100644 --- a/src/property/prop_input.F +++ b/src/property/prop_input.F @@ -332,7 +332,7 @@ subroutine prop_input(rtdb) if (inp_i(itmp)) then ! localization option loc_opt = itmp end if - else ! default is PM + else ! default is PM loc. for the occupied set loc_pm = 0 loc_opt = 0 end if diff --git a/src/property/prp.F b/src/property/prp.F index f6ed416c47..4d5f8c8bf3 100644 --- a/src/property/prp.F +++ b/src/property/prp.F @@ -121,7 +121,8 @@ subroutine hnd_propty(rtdb,basis,geom) c c ----- dipole moment ----- c - if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.nodpl.eq.0) + if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.noiboloc.eq.0 + & .or.nodpl.eq.0) & call hnd_mtpole(rtdb,basis,geom,1) c c ----- quadrupole moment ----- From 8dae1c30d8c39e5482bd0e12721ab4a040aa005b Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Wed, 3 Jan 2024 09:52:32 -0500 Subject: [PATCH 06/18] Minor cleanup after pull request #925 was merged into nwchem. Routine ibo_localization was called from localization_driver with two additional arguments, now removed, that were not used in the routine. Calls to pm_localization had the same two unused arguments removed for consistency. QA test output localize-ibo-aa was updated so the test doesn't fail. --- QA/tests/localize-ibo-aa/localize-ibo-aa.out | 162 +++++++++++-------- src/property/localization_driver.F | 16 +- src/property/pm_localization.F | 8 +- 3 files changed, 103 insertions(+), 83 deletions(-) diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.out b/QA/tests/localize-ibo-aa/localize-ibo-aa.out index adfec65d11..0c4f10657b 100644 --- a/QA/tests/localize-ibo-aa/localize-ibo-aa.out +++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.out @@ -1,5 +1,4 @@ -running on 6 processors - argument 1 = acrylic-acid.nw + argument 1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw @@ -80,11 +79,9 @@ property localization ibo 2 end -#task scf energy task scf property - ================================================================================ @@ -92,7 +89,7 @@ task scf property - Northwest Computational Chemistry Package (NWChem) 7.2.0 + Northwest Computational Chemistry Package (NWChem) 7.2.1 -------------------------------------------------------- @@ -126,20 +123,20 @@ task scf property --------------- hostname = ja04 - program = /home/workspace/jochena/nwchem/github-fork-ibovir-devel/bin/LINUX64/nwchem - date = Tue Feb 14 12:19:49 2023 + program = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem + date = Wed Jan 3 09:35:21 2024 - compiled = Tue_Feb_14_12:19:44_2023 - source = /home/workspace/jochena/nwchem/github-fork-ibovir-devel - nwchem branch = 7.2.0 - nwchem revision = nwchem_on_git-4622-g8f291f7cfd + compiled = Wed_Jan_03_09:30:30_2024 + source = /home/workspace/jochena/nwchem/loc-bugfix + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5270-g7a744690ee ga revision = 5.8.0 use scalapack = F - input = acrylic-acid.nw + input = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw prefix = testjob. data base = ./testjob.db status = startup - nproc = 5 + nproc = 7 time left = -1s @@ -147,10 +144,10 @@ task scf property Memory information ------------------ - heap = 6553598 doubles = 50.0 Mbytes - stack = 6553595 doubles = 50.0 Mbytes - global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) - total = 26214393 doubles = 200.0 Mbytes + heap = 6553594 doubles = 50.0 Mbytes + stack = 6553599 doubles = 50.0 Mbytes + global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) + total = 26214393 doubles = 200.0 Mbytes verify = yes hardfail = no @@ -159,7 +156,7 @@ task scf property --------------------- 0 permanent = . - 0 scratch = /tmp + 0 scratch = . @@ -267,7 +264,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/> + /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> @@ -280,7 +277,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/> + /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> Basis "iao basis" -> "" (spherical) ----- @@ -471,7 +468,7 @@ task scf property - Forming initial guess at 0.0s + Forming initial guess at 0.1s Superposition of Atomic Density Guess @@ -489,7 +486,7 @@ task scf property LUMO = -0.055429 - Starting SCF solution at 0.1s + Starting SCF solution at 0.2s @@ -504,22 +501,22 @@ task scf property iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -265.3310324443 1.42D+00 2.92D-01 0.1 - 2 -265.4360577045 4.13D-01 8.78D-02 0.2 - 3 -265.4514376314 3.64D-02 9.22D-03 0.4 - 4 -265.4516512505 1.03D-03 2.34D-04 0.6 + 1 -265.3310324443 1.42D+00 2.92D-01 0.2 + 2 -265.4360577045 4.13D-01 8.78D-02 0.3 + 3 -265.4514376314 3.64D-02 9.22D-03 0.5 + 4 -265.4516512505 1.03D-03 2.34D-04 0.7 5 -265.4516513711 7.80D-06 1.92D-06 0.9 Final RHF results ------------------ - Total SCF energy = -265.451651371050 + Total SCF energy = -265.451651371051 One-electron energy = -682.442839763841 Two-electron energy = 255.473969802116 Nuclear repulsion energy = 161.517218590675 - Time for solution = 0.9s + Time for solution = 0.7s Final eigenvalues @@ -560,7 +557,7 @@ task scf property ------------------------------------- Vector 6 Occ=2.000000D+00 E=-1.441125D+00 - MO Center= -1.1D+00, 2.6D-02, -2.1D-17, r^2= 1.2D+00 + MO Center= -1.1D+00, 2.6D-02, 7.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.413566 5 O s 30 0.293845 3 C s @@ -568,7 +565,7 @@ task scf property 57 0.208468 5 O s 45 0.150994 4 O s Vector 7 Occ=2.000000D+00 E=-1.338769D+00 - MO Center= -9.1D-01, -4.1D-01, 6.6D-17, r^2= 1.4D+00 + MO Center= -9.1D-01, -4.1D-01, -5.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.424994 4 O s 58 -0.352816 5 O s @@ -577,7 +574,7 @@ task scf property 57 -0.176450 5 O s Vector 8 Occ=2.000000D+00 E=-1.070923D+00 - MO Center= 1.1D+00, 2.8D-01, 3.4D-17, r^2= 1.5D+00 + MO Center= 1.1D+00, 2.8D-01, 1.6D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.400200 2 C s 2 0.337172 1 C s @@ -585,7 +582,7 @@ task scf property 17 0.160365 2 C s Vector 9 Occ=2.000000D+00 E=-8.974613D-01 - MO Center= 2.3D-01, 2.6D-01, -1.0D-16, r^2= 3.3D+00 + MO Center= 2.3D-01, 2.6D-01, -3.0D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.305983 3 C s 2 0.303431 1 C s @@ -594,7 +591,7 @@ task scf property 1 -0.152955 1 C s Vector 10 Occ=2.000000D+00 E=-7.642057D-01 - MO Center= 1.6D-01, 3.0D-01, 5.3D-16, r^2= 4.1D+00 + MO Center= 1.6D-01, 3.0D-01, 1.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.316925 5 O px 16 -0.241192 2 C s @@ -604,7 +601,7 @@ task scf property 4 0.156757 1 C px 71 0.155748 6 H s Vector 11 Occ=2.000000D+00 E=-7.114488D-01 - MO Center= 2.7D-01, 9.8D-03, -3.3D-16, r^2= 3.1D+00 + MO Center= 2.7D-01, 9.8D-03, -2.5D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.248395 2 C py 81 0.212079 8 H s @@ -614,7 +611,7 @@ task scf property 44 0.168207 4 O s 46 -0.165171 4 O px Vector 12 Occ=2.000000D+00 E=-6.942998D-01 - MO Center= -5.7D-01, -1.8D-01, -2.1D-16, r^2= 3.0D+00 + MO Center= -5.7D-01, -1.8D-01, -7.4D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.332130 5 O py 47 -0.285481 4 O py @@ -624,7 +621,7 @@ task scf property 33 0.150516 3 C py Vector 13 Occ=2.000000D+00 E=-6.290129D-01 - MO Center= -9.9D-01, 1.2D-01, -3.2D-16, r^2= 1.6D+00 + MO Center= -9.9D-01, 1.2D-01, 4.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.438625 5 O pz 65 0.308876 5 O pz @@ -632,7 +629,7 @@ task scf property 51 0.167682 4 O pz 37 0.158757 3 C pz Vector 14 Occ=2.000000D+00 E=-6.234118D-01 - MO Center= 8.0D-01, 1.3D-02, 4.5D-16, r^2= 3.8D+00 + MO Center= 8.0D-01, 1.3D-02, -4.6D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.334286 1 C px 76 0.262842 7 H s @@ -641,7 +638,7 @@ task scf property 18 -0.161739 2 C px Vector 15 Occ=2.000000D+00 E=-5.982438D-01 - MO Center= -2.3D-02, 2.4D-01, -3.8D-17, r^2= 3.5D+00 + MO Center= -2.3D-02, 2.4D-01, -8.4D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.305744 5 O py 18 0.273635 2 C px @@ -651,7 +648,7 @@ task scf property 33 -0.180575 3 C py 71 -0.170295 6 H s Vector 16 Occ=2.000000D+00 E=-5.496397D-01 - MO Center= 1.1D+00, 6.0D-02, 3.0D-16, r^2= 3.3D+00 + MO Center= 1.1D+00, 6.0D-02, 5.2D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.298431 1 C py 71 -0.271981 6 H s @@ -660,7 +657,7 @@ task scf property 33 0.163556 3 C py 61 -0.150120 5 O py Vector 17 Occ=2.000000D+00 E=-4.889073D-01 - MO Center= -9.0D-01, -2.5D-01, -5.3D-16, r^2= 2.0D+00 + MO Center= -9.0D-01, -2.5D-01, -2.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.430815 5 O pz 48 0.407766 4 O pz @@ -668,7 +665,7 @@ task scf property 34 0.166236 3 C pz Vector 18 Occ=2.000000D+00 E=-4.582158D-01 - MO Center= -5.2D-01, -7.3D-01, -1.6D-16, r^2= 1.9D+00 + MO Center= -5.2D-01, -7.3D-01, 1.5D-18, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.549426 4 O px 49 0.417524 4 O px @@ -676,7 +673,7 @@ task scf property 64 -0.174821 5 O py 18 0.151160 2 C px Vector 19 Occ=2.000000D+00 E=-4.009704D-01 - MO Center= 1.1D+00, 1.5D-01, -4.1D-16, r^2= 2.0D+00 + MO Center= 1.1D+00, 1.5D-01, 2.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.384445 2 C pz 6 0.352495 1 C pz @@ -684,7 +681,7 @@ task scf property 48 -0.214439 4 O pz 51 -0.173233 4 O pz Vector 20 Occ=0.000000D+00 E= 9.067747D-02 - MO Center= 8.9D-01, 1.5D-02, 9.9D-17, r^2= 3.0D+00 + MO Center= 8.9D-01, 1.5D-02, 1.4D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.621145 1 C pz 23 -0.459696 2 C pz @@ -694,7 +691,7 @@ task scf property 65 0.155474 5 O pz Vector 21 Occ=0.000000D+00 E= 1.933962D-01 - MO Center= -2.6D+00, 1.3D-01, 2.0D-16, r^2= 2.6D+00 + MO Center= -2.6D+00, 1.3D-01, -3.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.532433 9 H s 17 -0.762684 2 C s @@ -704,7 +701,7 @@ task scf property 60 0.181785 5 O px 3 0.180050 1 C s Vector 22 Occ=0.000000D+00 E= 1.990748D-01 - MO Center= 2.4D+00, 1.2D+00, 5.2D-17, r^2= 4.4D+00 + MO Center= 2.4D+00, 1.2D+00, 7.7D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.857859 1 C s 77 -1.791874 7 H s @@ -714,7 +711,7 @@ task scf property 8 0.218519 1 C py 35 0.169789 3 C px Vector 23 Occ=0.000000D+00 E= 2.314259D-01 - MO Center= 1.7D+00, -2.0D-01, 9.0D-16, r^2= 6.0D+00 + MO Center= 1.7D+00, -2.0D-01, -1.4D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.936960 1 C s 72 -1.805329 6 H s @@ -723,7 +720,7 @@ task scf property 8 -0.489914 1 C py 5 -0.154259 1 C py Vector 24 Occ=0.000000D+00 E= 2.626515D-01 - MO Center= 1.3D-01, -2.5D-02, 7.6D-16, r^2= 2.9D+00 + MO Center= 1.3D-01, -2.5D-02, 3.0D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.804941 3 C pz 23 0.756689 2 C pz @@ -733,7 +730,7 @@ task scf property 62 0.158924 5 O pz Vector 25 Occ=0.000000D+00 E= 2.688800D-01 - MO Center= 1.9D+00, 3.8D-01, -1.8D-15, r^2= 6.9D+00 + MO Center= 1.9D+00, 3.8D-01, -1.9D-16, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -1.706163 7 H s 72 1.689090 6 H s @@ -743,7 +740,7 @@ task scf property 87 -0.319009 9 H s 3 -0.288918 1 C s Vector 26 Occ=0.000000D+00 E= 3.855495D-01 - MO Center= -4.6D-01, -2.3D-01, -1.7D-16, r^2= 3.7D+00 + MO Center= -4.6D-01, -2.3D-01, -1.3D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.026240 3 C s 45 -1.439431 4 O s @@ -753,7 +750,7 @@ task scf property 50 -0.560923 4 O py 82 -0.528079 8 H s Vector 27 Occ=0.000000D+00 E= 4.475195D-01 - MO Center= 5.8D-01, 2.5D-01, 3.4D-16, r^2= 3.9D+00 + MO Center= 5.8D-01, 2.5D-01, 3.0D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.533345 2 C px 3 -2.731556 1 C s @@ -763,7 +760,7 @@ task scf property 7 0.878572 1 C px 30 0.524028 3 C s Vector 28 Occ=0.000000D+00 E= 4.523376D-01 - MO Center= 1.5D+00, -1.4D-01, -3.7D-16, r^2= 4.3D+00 + MO Center= 1.5D+00, -1.4D-01, 5.7D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.048068 2 C s 3 -4.672145 1 C s @@ -773,7 +770,7 @@ task scf property 59 -0.983223 5 O s 36 0.975052 3 C py Vector 29 Occ=0.000000D+00 E= 4.789847D-01 - MO Center= 2.6D-01, 3.3D-01, 2.1D-18, r^2= 3.8D+00 + MO Center= 2.6D-01, 3.3D-01, -2.4D-17, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.858248 2 C s 3 -2.090889 1 C s @@ -783,7 +780,7 @@ task scf property 35 0.814942 3 C px 63 0.614144 5 O px Vector 30 Occ=0.000000D+00 E= 5.702926D-01 - MO Center= 1.4D+00, 5.8D-01, -1.9D-15, r^2= 2.8D+00 + MO Center= 1.4D+00, 5.8D-01, 4.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.332617 2 C s 31 -1.303425 3 C s @@ -831,9 +828,9 @@ task scf property 2 2 0 0 -15.439146 0.000000 246.890742 2 1 1 0 0.077897 0.000000 0.000002 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -24.880694 0.000000 90.697964 - 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -22.450650 0.000000 0.000000 @@ -866,7 +863,7 @@ task scf property 6 2.1555070209 1.5083589529 8.63D-05 7 2.1555070209 1.5083589538 6.36D-06 8 2.1555070209 1.5083589538 9.22D-08 - 9 2.1555070209 1.5083589538 3.73D-09 + 9 2.1555070209 1.5083589538 5.27D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis @@ -910,17 +907,16 @@ task scf property iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 5.7963239473 4.2732750386 0.00D+00 - 2 2.4941110119 2.1820228090 7.23D-01 - 3 2.1364906389 1.9920797446 4.32D-01 - 4 2.1348072188 1.9904017968 1.39D-01 - 5 2.1348013497 1.9903805756 9.02D-03 - 6 2.1348017491 1.9903804736 7.84D-04 - 7 2.1348017624 1.9903804751 5.13D-05 - 8 2.1348017624 1.9903804751 3.41D-06 - 9 2.1348017624 1.9903804751 2.26D-07 - 10 2.1348017624 1.9903804751 1.34D-08 - 11 2.1348017624 1.9903804751 5.27D-09 + 1 7.4855751970 4.3168336458 0.00D+00 + 2 2.3398085416 2.0873841008 7.55D-01 + 3 2.1346570467 1.9908868937 3.58D-01 + 4 2.1348158454 1.9903813928 2.36D-02 + 5 2.1348018590 1.9903804763 1.30D-03 + 6 2.1348017645 1.9903804752 8.92D-05 + 7 2.1348017626 1.9903804751 5.81D-06 + 8 2.1348017626 1.9903804751 3.87D-07 + 9 2.1348017626 1.9903804751 2.53D-08 + 10 2.1348017626 1.9903804751 0.00D+00 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis @@ -943,9 +939,35 @@ task scf property in file locorb.movecs, number 20 to 29 + IBO transformation (occ.) written to file + ./testjob.lmotrans + Exiting Localization driver routine - Task times cpu: 1.0s wall: 1.2s + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = -0.0000000 Z = 0.0000000 + + Dipole moment 0.6842748873 A.U. + DMX 0.3687094649 DMXEFC 0.0000000000 + DMY 0.5764420629 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.6842748873 A.U. + + Dipole moment 1.7392664243 Debye(s) + DMX 0.9371730637 DMXEFC 0.0000000000 + DMY 1.4651806521 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 1.7392664243 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + Task times cpu: 0.9s wall: 0.9s NWChem Input Module @@ -967,7 +989,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 14 current total bytes 0 0 - maximum total bytes 139376 22511288 + maximum total bytes 139408 22511320 maximum total K-bytes 140 22512 maximum total M-bytes 1 23 @@ -1025,4 +1047,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 1.2s + Total times cpu: 1.0s wall: 1.0s diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index df060f5083..2b545a5119 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -313,7 +313,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) else if (loc_opt.eq.1) then @@ -324,7 +324,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) else if (loc_opt.eq.2) then @@ -335,7 +335,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) ltyp = 'vir' call pm_localization(rtdb, geom, ltyp, basis, @@ -344,7 +344,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) else call errquit(pname//': loc_opt out of range',loc_opt, @@ -653,7 +653,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) else if (loc_opt.eq.1) then ltyp = 'vir' @@ -662,7 +662,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) else if(loc_opt.eq.2) then ltyp = 'occ' @@ -671,7 +671,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) ltyp = 'vir' call ibo_localization(rtdb, geom, ltyp, basis, @@ -679,7 +679,7 @@ subroutine localization_driver (rtdb, basis, geom, loctype) & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list), ispin, nspin) + & dbl_mb(k_pop), int_mb(k_list)) else call errquit(pname//': loc_opt out of range',loc_opt, diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F index d877f1cc7b..2cc5bd211d 100644 --- a/src/property/pm_localization.F +++ b/src/property/pm_localization.F @@ -1,8 +1,7 @@ - subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, - & g_sc, g_sc0, - & nocc, nvir, nmo, nbf, natoms, eval, occ, c, sc, iloc, pop, list, - & ispin,nspin) + subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, g_sc, + & g_sc0, nocc, nvir, nmo, nbf, natoms, eval, occ, c, sc, iloc, + & pop, list) c ================================================================= c set up Pipek-Mezey localization @@ -44,7 +43,6 @@ subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, double precision pop(natoms) integer list(natoms) integer iloc(nmo) - integer ispin, nspin c local GA handles: From 0c376f884783f8b9a6758454b502579356efdfda Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 30 Dec 2023 15:49:01 -0800 Subject: [PATCH 07/18] new localize tests --- QA/doqmtests.mpi | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index a1e094b7d7..d9d3327088 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -344,6 +344,10 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np localize-ibo-aa let "myexit+=$?" +./runtests.mpi.unix procs $np localize-ibo-allyl +let "myexit+=$?" +./runtests.mpi.unix procs $np localize-pm-allyl +let "myexit+=$?" # #--- range-separated functionals tests ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit From 425e90b057b3402c93632b6616cce8723a6f7d15 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Tue, 21 Nov 2023 16:23:06 -0800 Subject: [PATCH 08/18] Bug fix in x2c --- src/nwdft/x2c/calc_x2c_1e_scalar_ga.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F index 4d22fca181..da6b09d047 100644 --- a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F +++ b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F @@ -221,7 +221,7 @@ subroutine calc_x2c_1e_scalar_ga (rtdb, c create S matrix GA. Do we need to use that atom-block stuff c here, like they do in the SCF calling routine dft_main0d.F ??? - if (.not. ga_create(MT_DBL,nu,nc,'g_s',1,1,g_s)) call + if (.not. ga_create(MT_DBL,nu,nu,'g_s',1,1,g_s)) call & errquit(pname//': ga_create failed g_s',11,GA_ERR) call ga_zero(g_s) From 29075b9cf24f8d21d23dd095fa80eaccc1ce4c59 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 5 Jan 2024 17:53:29 -0800 Subject: [PATCH 09/18] fix for https://github.com/nwchemgit/nwchem/issues/931 --- src/nwdft/input_dft/dft_rdinput.F | 18 ++++++++++++++++-- 1 file changed, 16 insertions(+), 2 deletions(-) diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F index 4e18fc1056..d50a3376cf 100644 --- a/src/nwdft/input_dft/dft_rdinput.F +++ b/src/nwdft/input_dft/dft_rdinput.F @@ -58,7 +58,7 @@ Subroutine dft_rdinput(rtdb) External int_normalize External int_norm_2c External atom_tag_check - logical status + logical status,exact_2c c me=ga_nodeid() c @@ -1116,7 +1116,21 @@ Subroutine dft_rdinput(rtdb) c if (.not. bas_create(CD_bas_han, 'cd basis')) & call errquit(pname//'bas_create?',102, BASIS_ERR) - CDFIT=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis') + cdfit=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis') +c +c cdfit and x2c are not compatible +c + if (.not. rtdb_get(rtdb,'x2c',mt_log,1,exact_2c)) + & exact_2c = .false. + if(exact_2c.and.cdfit) then + if(ga_nodeid().eq.0) then + write(LuOut,*) + write(LuOut,*) 'WARNING: CD fitting disabled' + write(LuOut,*) ' when x2c is used' + write(LuOut,*) + cdfit=.false. + endif + endif c c if adft && cdfit bas not provided, try to load c def2-universal-jfit From 33fe20d7440eff44b90d2bd26ecd4392eac06948 Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Thu, 18 Jan 2024 17:10:06 -0800 Subject: [PATCH 10/18] xcinp_fact_noloc bugfix --- src/nwdft/input_dft/xc_inp.F | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/nwdft/input_dft/xc_inp.F b/src/nwdft/input_dft/xc_inp.F index 6187a26150..f59a74d3e2 100644 --- a/src/nwdft/input_dft/xc_inp.F +++ b/src/nwdft/input_dft/xc_inp.F @@ -4832,6 +4832,9 @@ subroutine xcinp_fact_noloc(test,funcname,fact_out) write(LuOut,*)' total ',funcname(1:inp_strlen(funcname)), & ' is used. ' goto 1 + else + fact_out=1d0 + call inp_prev_field() endif else fact_out=1d0 From cc598f1583cb3f8183572bcc2a4e3e9ba59c541a Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 2 Feb 2024 18:40:05 -0800 Subject: [PATCH 11/18] added x2c_guess --- src/nwdft/scf_dft/dft_scf.F | 44 ++++++---------------------- src/nwdft/x2c/GNUmakefile | 1 + src/nwdft/x2c/x2c_utils.F | 57 +++++++++++++++++++++++++++++++++++++ 3 files changed, 67 insertions(+), 35 deletions(-) create mode 100644 src/nwdft/x2c/x2c_utils.F diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 0ff9eea384..f2d8ed5bef 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -699,7 +699,6 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then call ga_zero(g_dens_at(1)) if (ipol.gt.1) call ga_zero(g_dens_at(2)) - call guess_dens(rtdb, geom, ao_bas_han, g_dens_at) call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel, N ntotel,nclosed, D .false.) @@ -827,40 +826,15 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, do i=1,ipol call ga_copy(g_rel(i),g_zora_Kinetic(i)) enddo - end if ! do_zora -c -c ------------------------------------------------- -c set up an exact decoupling Hamiltonian (optional) -c ------------------------------------------------- - - if (do_x2c) then - if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao - - if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1')) - & call errquit('dft_scf: ga_duplicate failed',666, GA_ERR) - call ga_zero(g_rel(1)) - - if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar' - -c note: g_vxc is used as temp array in the numerical -c integration routines. -c g_x2c_u2c is created in the x2c routine and survives -c if keepU=.T. Same for the transformation matrices g_xc_u(:). -c optionally, g_x2c_c2u is also allocated and kept. - - call calc_x2c_1e_scalar_ga(rtdb, - & nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u, - & g_x2c_u2c, g_x2c_c2u, toll_s) - - - if (ipol.gt.1) then - if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2')) - & call errquit('dft_scf: ga_duplicate failed',1, GA_ERR) - call ga_copy(g_rel(1),g_rel(2)) - end if - - - end if ! do_x2c + end if ! do_zora + call x2c_guess(rtdb,nexc,ipol, + t toll_s, + d do_x2c, + g g_vxc,g_rel,g_dens_at, + g g_x2c_u,g_x2c_u2c, + N nbf_ao) + +c c c == determine guess == if(.not.rtdb_get(rtdb,'back_to_atguess',mt_int,1, diff --git a/src/nwdft/x2c/GNUmakefile b/src/nwdft/x2c/GNUmakefile index 64d8147b72..709fd46875 100644 --- a/src/nwdft/x2c/GNUmakefile +++ b/src/nwdft/x2c/GNUmakefile @@ -13,6 +13,7 @@ calc_x2c_hfc_scalar.o \ write_x2c_pc_dip.o \ read_x2c_pc_dip.o \ + x2c_utils.o \ x2c_scf.o diff --git a/src/nwdft/x2c/x2c_utils.F b/src/nwdft/x2c/x2c_utils.F new file mode 100644 index 0000000000..97c9b26142 --- /dev/null +++ b/src/nwdft/x2c/x2c_utils.F @@ -0,0 +1,57 @@ + subroutine x2c_guess(rtdb,nexc,ipol, + t toll_s, + d do_x2c, + g g_vxc,g_rel,g_dens_at, + g g_x2c_u,g_x2c_u2c, + N nbf_ao) + implicit none +#include "rtdb.fh" +#include "global.fh" +#include "stdio.fh" +#include "errquit.fh" + integer rtdb,nexc,ipol + double precision toll_s + logical do_x2c + integer g_vxc(*) ! [input] + integer g_rel(*) ! [output] + integer g_dens_at(*) + integer g_x2c_u(*),g_x2c_u2c,g_x2c_c2u + integer nbf_ao +c + integer me +c +c ------------------------------------------------- +c set up an exact decoupling Hamiltonian (optional) +c ------------------------------------------------- + me=ga_nodeid() + if (do_x2c) then + if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao + + if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1')) + & call errquit('dft_scf: ga_duplicate failed',666, GA_ERR) + call ga_zero(g_rel(1)) + + if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar' + +c note: g_vxc is used as temp array in the numerical +c integration routines. +c g_x2c_u2c is created in the x2c routine and survives +c if keepU=.T. Same for the transformation matrices g_xc_u(:). +c optionally, g_x2c_c2u is also allocated and kept. + + call calc_x2c_1e_scalar_ga(rtdb, + & nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u, + & g_x2c_u2c, g_x2c_c2u, toll_s) + + + if (ipol.gt.1) then + if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2')) + & call errquit('dft_scf: ga_duplicate failed',1, GA_ERR) + call ga_copy(g_rel(1),g_rel(2)) + end if + + + end if ! do_x2c + + return + end From d469d1b984c19cd4707e6a4cf07d9f30b21b3d54 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Feb 2024 12:47:04 -0800 Subject: [PATCH 12/18] brought back guess_dens for zora --- src/nwdft/scf_dft/dft_scf.F | 1 + 1 file changed, 1 insertion(+) diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index f2d8ed5bef..48d7cf87d5 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -699,6 +699,7 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then call ga_zero(g_dens_at(1)) if (ipol.gt.1) call ga_zero(g_dens_at(2)) + call guess_dens(rtdb, geom, ao_bas_han, g_dens_at) call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel, N ntotel,nclosed, D .false.) From c2e904483556d7a3c46a2d9a365a62cc5105cf1b Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 27 Feb 2024 17:00:06 -0800 Subject: [PATCH 13/18] extracted x2czora_atguess() --- src/nwdft/scf_dft/dft_scf.F | 22 +++++----------------- src/nwdft/x2c/x2c_utils.F | 33 +++++++++++++++++++++++++++++++++ 2 files changed, 38 insertions(+), 17 deletions(-) diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 48d7cf87d5..c17401ffc5 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -690,26 +690,13 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, c c == force sleazy SCF into "direct" mode == call fock_force_direct(rtdb) -c -c ------------------------------------------- -c calculate superposition of atomic densities -c if ZORA or X2C functionality is requested -c ------------------------------------------- - if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then - call ga_zero(g_dens_at(1)) - if (ipol.gt.1) call ga_zero(g_dens_at(2)) - call guess_dens(rtdb, geom, ao_bas_han, g_dens_at) - call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel, - N ntotel,nclosed, - D .false.) - else if (do_x2c .and. x2c_noatm()) then - call ga_zero(g_dens_at(1)) - if (ipol.gt.1) call ga_zero(g_dens_at(2)) - end if ! do_zora .or. do_x2c + call x2czora_atguess(rtdb,geom,ao_bas_han, + i ipol, nbf_ao, oskel, ntotel, nclosed, + d do_zora, do_x2c, + g g_dens_at) c c == get atomic zora contributions == - if (.not.rtdb_get(rtdb,'zora',mt_log,1,do_zora)) do_zora = .false. c if (do_zora) then if (me.eq.0) then @@ -879,6 +866,7 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, endif if(staticguess) llldb_out=util_statldb(llldb,rtdb) call dft_guessout(nmo,nbf_ao,g_gmovecs,g_movecs,ipol) +cedo store g_movecs for max_ovl as g_movecs0 if (me.eq.0.and.oprint) & write(LuOut,'(2x," Time after variat. SCF: ",f8.1)') & util_wallsec() diff --git a/src/nwdft/x2c/x2c_utils.F b/src/nwdft/x2c/x2c_utils.F index 97c9b26142..966bb37648 100644 --- a/src/nwdft/x2c/x2c_utils.F +++ b/src/nwdft/x2c/x2c_utils.F @@ -55,3 +55,36 @@ subroutine x2c_guess(rtdb,nexc,ipol, return end + + subroutine x2czora_atguess(rtdb,geom,ao_bas_han, + i ipol, nbf_ao, oskel, ntotel, nclosed, + d do_zora, do_x2c, + g g_dens_at) + implicit none + integer rtdb,geom,ao_bas_han + integer ipol, nbf_ao, oskel, ntotel, nclosed + logical do_zora, do_x2c + integer g_dens_at(*) +c + logical x2c_noatm + external x2c_noatm + +c +c ------------------------------------------- +c calculate superposition of atomic densities +c if ZORA or X2C functionality is requested +c ------------------------------------------- + + if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then + call ga_zero(g_dens_at(1)) + if (ipol.gt.1) call ga_zero(g_dens_at(2)) + call guess_dens(rtdb, geom, ao_bas_han, g_dens_at) + call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel, + N ntotel,nclosed, + D .false.) + else if (do_x2c .and. x2c_noatm()) then + call ga_zero(g_dens_at(1)) + if (ipol.gt.1) call ga_zero(g_dens_at(2)) + end if ! do_zora .or. do_x2c + return + end From b2341ff24efacb87cb6b1f6552c161cd0c026dbc Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Feb 2024 17:31:21 -0800 Subject: [PATCH 14/18] Initial maximum overlap method --- QA/doqmtests.mpi | 2 + .../dft_formaldehyde_mom.nw | 38 + .../dft_formaldehyde_mom.out | 8085 +++++++++++++++++ src/nwdft/include/cdft.fh | 6 +- src/nwdft/input_dft/dft_inpana.F | 6 + src/nwdft/input_dft/dft_rdinput.F | 5 +- src/nwdft/scf_dft/dft_canorg.F | 8 - src/nwdft/scf_dft/dft_conv.fh | 4 +- src/nwdft/scf_dft/dft_diagn.F | 4 +- src/nwdft/scf_dft/dft_mxovl.F | 4 +- src/nwdft/scf_dft/dft_scf.F | 29 +- src/nwdft/so_dft/dft_scf_so.F | 13 +- 12 files changed, 8173 insertions(+), 31 deletions(-) create mode 100644 QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw create mode 100644 QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index d9d3327088..3a0d77095f 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -599,6 +599,8 @@ if [[ ! -z "${BUILD_ELPA}" ]]; then ./runtests.mpi.unix procs $np siosi3_elpa let "myexit+=$?" fi +./runtests.mpi.unix procs $np dft_formaldehyde_mom +let "myexit+=$?" #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo diff --git a/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw new file mode 100644 index 0000000000..796bec9fd6 --- /dev/null +++ b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw @@ -0,0 +1,38 @@ +start + +title "formaldehyde n to pi-star excitation" +#https://dx.doi.org/10.1021/acs.jctc.0c00502 +geometry +C 0.00000000 0.00000000 -0.6029850807 +O 0.00000000 0.00000000 0.6053939853 +H 0.00000000 0.934673129 -1.182174761 +H 0.00000000 -0.934673129 -1.182174761 +end + +basis spherical +* library aug-cc-pvtz +end + + +dft + xc hfexch + vectors input atomic output form_ground.mos +end + +task dft + +dft + odft + vectors input form_ground.mos swap beta 11 8 output form_excited_mom.mos + convergence lshift 0. density 1d-8 + max_ovl +end + +task dft + +dft + vectors input form_ground.mos swap beta 11 8 output form_excited_imom.mos +end +set dft:imom t + +task dft \ No newline at end of file diff --git a/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out new file mode 100644 index 0000000000..ec3dfd4ca3 --- /dev/null +++ b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out @@ -0,0 +1,8085 @@ + argument 1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw + NWChem w/ OpenMP: maximum threads = 1 + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = mica + program = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem + date = Wed Feb 28 17:20:23 2024 + + compiled = Wed_Feb_28_17:13:28_2024 + source = /home/edo/nwchem/nwchem-flaccid-fraction + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1016-g1539d432fc + ga revision = 5.8.0 + use scalapack = T + input = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw + prefix = dft_formaldehyde_mom. + data base = ./dft_formaldehyde_mom.db + status = startup + nproc = 5 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + formaldehyde n to pi-star excitation + ------------------------------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 -0.53179082 + 2 O 8.0000 0.00000000 0.00000000 0.67658824 + 3 H 1.0000 0.00000000 0.93467313 -1.11098050 + 4 H 1.0000 0.00000000 -0.93467313 -1.11098050 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 31.2758098127 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.20838 + 2 Stretch 1 3 1.09958 + 3 Stretch 1 4 1.09958 + 4 Bend 2 1 3 121.78529 + 5 Bend 2 1 4 121.78529 + 6 Bend 3 1 4 116.42942 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 -0.53179082 + O 0.00000000 0.00000000 0.67658824 + H 0.00000000 0.93467313 -1.11098050 + H 0.00000000 -0.93467313 -1.11098050 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 O | 1 C | 2.28351 | 1.20838 + 3 H | 1 C | 2.07790 | 1.09958 + 4 H | 1 C | 2.07790 | 1.09958 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 O | 1 C | 3 H | 121.79 + 2 O | 1 C | 4 H | 121.79 + 3 H | 1 C | 4 H | 116.43 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvtz on all atoms + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + formaldehyde n to pi-star excitation + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.23600000E+03 0.000531 + 1 S 1.23500000E+03 0.004108 + 1 S 2.80800000E+02 0.021087 + 1 S 7.92700000E+01 0.081853 + 1 S 2.55900000E+01 0.234817 + 1 S 8.99700000E+00 0.434401 + 1 S 3.31900000E+00 0.346129 + 1 S 3.64300000E-01 -0.008983 + + 2 S 8.23600000E+03 -0.000113 + 2 S 1.23500000E+03 -0.000878 + 2 S 2.80800000E+02 -0.004540 + 2 S 7.92700000E+01 -0.018133 + 2 S 2.55900000E+01 -0.055760 + 2 S 8.99700000E+00 -0.126895 + 2 S 3.31900000E+00 -0.170352 + 2 S 3.64300000E-01 0.598684 + + 3 S 9.05900000E-01 1.000000 + + 4 S 1.28500000E-01 1.000000 + + 5 S 4.40200000E-02 1.000000 + + 6 P 1.87100000E+01 0.014031 + 6 P 4.13300000E+00 0.086866 + 6 P 1.20000000E+00 0.290216 + + 7 P 3.82700000E-01 1.000000 + + 8 P 1.20900000E-01 1.000000 + + 9 P 3.56900000E-02 1.000000 + + 10 D 1.09700000E+00 1.000000 + + 11 D 3.18000000E-01 1.000000 + + 12 D 1.00000000E-01 1.000000 + + 13 F 7.61000000E-01 1.000000 + + 14 F 2.68000000E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.53300000E+04 0.000508 + 1 S 2.29900000E+03 0.003929 + 1 S 5.22400000E+02 0.020243 + 1 S 1.47300000E+02 0.079181 + 1 S 4.75500000E+01 0.230687 + 1 S 1.67600000E+01 0.433118 + 1 S 6.20700000E+00 0.350260 + 1 S 6.88200000E-01 -0.008154 + + 2 S 1.53300000E+04 -0.000115 + 2 S 2.29900000E+03 -0.000895 + 2 S 5.22400000E+02 -0.004636 + 2 S 1.47300000E+02 -0.018724 + 2 S 4.75500000E+01 -0.058463 + 2 S 1.67600000E+01 -0.136463 + 2 S 6.20700000E+00 -0.175740 + 2 S 6.88200000E-01 0.603418 + + 3 S 1.75200000E+00 1.000000 + + 4 S 2.38400000E-01 1.000000 + + 5 S 7.37600000E-02 1.000000 + + 6 P 3.44600000E+01 0.015928 + 6 P 7.74900000E+00 0.099740 + 6 P 2.28000000E+00 0.310492 + + 7 P 7.15600000E-01 1.000000 + + 8 P 2.14000000E-01 1.000000 + + 9 P 5.97400000E-02 1.000000 + + 10 D 2.31400000E+00 1.000000 + + 11 D 6.45000000E-01 1.000000 + + 12 D 2.14000000E-01 1.000000 + + 13 F 1.42800000E+00 1.000000 + + 14 F 5.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38700000E+01 0.006068 + 1 S 5.09500000E+00 0.045308 + 1 S 1.15900000E+00 0.202822 + + 2 S 3.25800000E-01 1.000000 + + 3 S 1.02700000E-01 1.000000 + + 4 S 2.52600000E-02 1.000000 + + 5 P 1.40700000E+00 1.000000 + + 6 P 3.88000000E-01 1.000000 + + 7 P 1.02000000E-01 1.000000 + + 8 D 1.05700000E+00 1.000000 + + 9 D 2.47000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1 54 + a2 17 + b1 29 + b2 38 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 138 + number of shells: 46 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -113.45156645 + + Non-variational initial energy + ------------------------------ + + Total energy = -114.126561 + 1-e energy = -215.961619 + 2-e energy = 70.559247 + HOMO = -0.335729 + LUMO = -0.051982 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b1 18 b2 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26210476 + Stack Space remaining (MW): 26.21 26213564 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -113.8412154898 -1.45D+02 3.14D-03 6.15D-01 1.3 + d= 0,ls=0.0,diis 2 -113.8740071087 -3.28D-02 1.41D-03 4.59D-01 2.0 + d= 0,ls=0.0,diis 3 -113.9126858419 -3.87D-02 3.68D-04 3.47D-03 2.8 + d= 0,ls=0.0,diis 4 -113.9134788533 -7.93D-04 1.35D-04 4.73D-04 3.5 + d= 0,ls=0.0,diis 5 -113.9136110874 -1.32D-04 7.30D-05 9.26D-05 4.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.9136506937 -3.96D-05 2.49D-05 1.39D-05 5.0 + d= 0,ls=0.0,diis 7 -113.9136545994 -3.91D-06 3.46D-06 2.72D-07 5.7 + d= 0,ls=0.0,diis 8 -113.9136546568 -5.74D-08 1.31D-06 5.55D-08 6.4 + + + Total DFT energy = -113.913654656778 + One electron energy = -217.325684544070 + Coulomb energy = 86.222307309806 + Exchange-Corr. energy = -14.086087235177 + Nuclear repulsion energy = 31.275809812664 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 5.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 5.0 5.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.057889D+01 Symmetry=a1 + MO Center= 7.4D-27, -5.3D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.975009 2 O s 49 0.043582 2 O s + + Vector 2 Occ=2.000000D+00 E=-1.134249D+01 Symmetry=a1 + MO Center= 1.4D-19, -6.1D-17, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979057 1 C s 3 0.041524 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.405141D+00 Symmetry=a1 + MO Center= -7.2D-33, 2.8D-18, 3.5D-01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.468885 2 O s 50 0.254304 2 O s + 2 0.246951 1 C s 4 0.129174 1 C s + 49 0.121604 2 O s 57 -0.101472 2 O pz + 8 0.099828 1 C pz 54 -0.075763 2 O pz + 11 0.071012 1 C pz 3 0.052215 1 C s + + Vector 4 Occ=2.000000D+00 E=-8.724556D-01 Symmetry=a1 + MO Center= 1.0D-32, -2.5D-17, -6.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.400973 1 C s 4 0.311282 1 C s + 48 -0.220465 2 O s 50 -0.211281 2 O s + 11 -0.123034 1 C pz 94 0.106554 3 H s + 117 0.106554 4 H s 93 0.105916 3 H s + 116 0.105916 4 H s 8 -0.097822 1 C pz + + Vector 5 Occ=2.000000D+00 E=-6.952931D-01 Symmetry=b2 + MO Center= 3.6D-17, -3.0D-16, -3.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.299333 1 C py 56 0.237912 2 O py + 7 0.221204 1 C py 53 0.188624 2 O py + 59 0.162814 2 O py 13 0.129196 1 C py + 94 0.114723 3 H s 117 -0.114723 4 H s + 93 0.109190 3 H s 116 -0.109190 4 H s + + Vector 6 Occ=2.000000D+00 E=-6.519388D-01 Symmetry=a1 + MO Center= 1.3D-15, -1.8D-16, 3.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.352278 2 O pz 54 0.287082 2 O pz + 50 0.235836 2 O s 11 -0.228628 1 C pz + 8 -0.205477 1 C pz 60 0.200964 2 O pz + 48 0.176737 2 O s 4 0.088432 1 C s + 14 -0.084946 1 C pz 94 0.079667 3 H s + + Vector 7 Occ=2.000000D+00 E=-5.361787D-01 Symmetry=b1 + MO Center= -3.1D-16, -2.9D-17, 2.8D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.355028 2 O px 52 0.273751 2 O px + 58 0.252542 2 O px 9 0.232961 1 C px + 6 0.175844 1 C px 12 0.120816 1 C px + 26 -0.035931 1 C d 1 72 0.030776 2 O d 1 + 61 0.025282 2 O px + + Vector 8 Occ=2.000000D+00 E=-4.442415D-01 Symmetry=b2 + MO Center= 2.4D-17, -1.2D-16, 6.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.387321 2 O py 53 0.307438 2 O py + 59 0.308038 2 O py 13 -0.238794 1 C py + 10 -0.151346 1 C py 94 -0.141370 3 H s + 117 0.141370 4 H s 93 -0.105770 3 H s + 116 0.105770 4 H s 7 -0.104674 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.620473D-02 Symmetry=a1 + MO Center= 1.2D-17, 2.9D-16, -2.2D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.373241 1 C s 4 2.808319 1 C s + 96 -1.645757 3 H s 119 -1.645757 4 H s + 95 -1.470097 3 H s 118 -1.470097 4 H s + 51 -1.431132 2 O s 63 0.353151 2 O pz + 104 0.331616 3 H py 127 -0.331616 4 H py + + Vector 10 Occ=0.000000D+00 E= 4.164415D-02 Symmetry=b2 + MO Center= -1.7D-29, -2.0D-15, -2.0D+00, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 5.240092 3 H s 119 -5.240092 4 H s + 16 -2.556079 1 C py 95 1.934045 3 H s + 118 -1.934045 4 H s 13 -1.498152 1 C py + 62 0.446544 2 O py 105 0.384068 3 H pz + 128 -0.384068 4 H pz 104 -0.358860 3 H py + + Vector 11 Occ=0.000000D+00 E= 6.225166D-02 Symmetry=b1 + MO Center= 5.7D-17, -2.8D-17, -1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.422888 1 C px 61 -0.705885 2 O px + 12 0.314958 1 C px 55 -0.143598 2 O px + 103 -0.138497 3 H px 126 -0.138497 4 H px + 9 0.122262 1 C px 58 -0.114323 2 O px + 52 -0.109277 2 O px 6 0.068531 1 C px + + Vector 12 Occ=0.000000D+00 E= 7.647687D-02 Symmetry=a1 + MO Center= -8.9D-17, -9.1D-17, 3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.857504 2 O s 17 -2.086987 1 C pz + 14 -1.707711 1 C pz 95 -1.602532 3 H s + 118 -1.602532 4 H s 50 0.843245 2 O s + 5 -0.753473 1 C s 30 -0.653507 1 C d 0 + 96 -0.425482 3 H s 119 -0.425482 4 H s + + Vector 13 Occ=0.000000D+00 E= 1.288367D-01 Symmetry=b1 + MO Center= 2.3D-15, 7.9D-15, -1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.931853 1 C px 103 -0.549343 3 H px + 126 -0.549343 4 H px 58 0.342587 2 O px + 9 -0.268726 1 C px 6 -0.203560 1 C px + 55 0.182800 2 O px 61 0.144881 2 O px + 52 0.139368 2 O px 31 0.125772 1 C d 1 + + Vector 14 Occ=0.000000D+00 E= 1.328924D-01 Symmetry=a1 + MO Center= -2.4D-15, -2.2D-14, -1.8D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.245663 1 C s 4 7.113401 1 C s + 51 -4.618099 2 O s 95 -4.058414 3 H s + 118 -4.058414 4 H s 96 -2.368307 3 H s + 119 -2.368307 4 H s 63 1.222367 2 O pz + 50 -0.940464 2 O s 104 0.827205 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.334774D-01 Symmetry=b2 + MO Center= 1.3D-27, -1.9D-14, -8.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 6.409324 3 H s 119 -6.409324 4 H s + 95 5.766774 3 H s 118 -5.766774 4 H s + 16 -5.455282 1 C py 13 -3.848789 1 C py + 29 1.008147 1 C d -1 104 -0.817885 3 H py + 127 -0.817885 4 H py 105 0.586826 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.744207D-01 Symmetry=a1 + MO Center= 5.2D-16, 8.6D-17, 9.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.569596 2 O s 63 -2.831191 2 O pz + 14 -2.550599 1 C pz 95 -2.247975 3 H s + 118 -2.247975 4 H s 4 1.895598 1 C s + 5 -1.812476 1 C s 104 1.473761 3 H py + 127 -1.473761 4 H py 30 0.759892 1 C d 0 + + Vector 17 Occ=0.000000D+00 E= 1.981115D-01 Symmetry=b2 + MO Center= 5.2D-29, -8.1D-15, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -3.301689 3 H s 119 3.301689 4 H s + 16 3.202972 1 C py 62 -3.184469 2 O py + 29 2.432599 1 C d -1 95 1.502612 3 H s + 118 -1.502612 4 H s 105 -1.270615 3 H pz + 128 1.270615 4 H pz 59 -0.826050 2 O py + + Vector 18 Occ=0.000000D+00 E= 2.117913D-01 Symmetry=b1 + MO Center= 7.2D-18, 6.4D-17, 8.9D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.925610 2 O px 15 -1.492381 1 C px + 31 1.044185 1 C d 1 12 -0.578255 1 C px + 77 0.424915 2 O d 1 103 -0.315048 3 H px + 126 -0.315048 4 H px 58 0.279430 2 O px + 26 0.233329 1 C d 1 55 -0.130963 2 O px + + Vector 19 Occ=0.000000D+00 E= 2.173433D-01 Symmetry=a1 + MO Center= -1.3D-15, 1.3D-15, -7.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.969297 1 C s 51 -2.467439 2 O s + 104 1.248873 3 H py 127 -1.248873 4 H py + 50 -1.214242 2 O s 63 1.106794 2 O pz + 30 1.001522 1 C d 0 94 -0.652130 3 H s + 117 -0.652130 4 H s 14 0.505826 1 C pz + + Vector 20 Occ=0.000000D+00 E= 2.540616D-01 Symmetry=a2 + MO Center= -1.0D-16, -2.3D-15, -1.3D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.753726 3 H px 126 -1.753726 4 H px + 28 -0.555372 1 C d -2 23 -0.277595 1 C d -2 + 111 -0.221056 3 H d -2 134 -0.221056 4 H d -2 + 41 0.144642 1 C f -2 100 0.140543 3 H px + 123 -0.140543 4 H px 114 -0.116640 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 2.560570D-01 Symmetry=a1 + MO Center= 1.5D-16, -1.6D-13, -2.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.808788 2 O s 14 -3.750641 1 C pz + 17 -2.439785 1 C pz 95 -1.704494 3 H s + 118 -1.704494 4 H s 50 1.252468 2 O s + 63 1.013017 2 O pz 30 -0.953365 1 C d 0 + 5 -0.763859 1 C s 105 0.716388 3 H pz + + Vector 22 Occ=0.000000D+00 E= 2.812393D-01 Symmetry=b2 + MO Center= -2.0D-16, -1.5D-13, -3.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.414842 3 H s 118 -5.414842 4 H s + 16 4.309524 1 C py 62 -3.311176 2 O py + 96 -2.838363 3 H s 119 2.838363 4 H s + 13 -2.661424 1 C py 104 -2.433447 3 H py + 127 -2.433447 4 H py 105 2.134569 3 H pz + + Vector 23 Occ=0.000000D+00 E= 3.203389D-01 Symmetry=b1 + MO Center= 1.2D-16, 9.5D-16, -1.1D+00, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.875494 1 C px 103 -2.635516 3 H px + 126 -2.635516 4 H px 15 1.303146 1 C px + 31 0.756820 1 C d 1 61 -0.489270 2 O px + 9 0.424866 1 C px 58 -0.409692 2 O px + 111 0.286235 3 H d -2 134 -0.286235 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 3.381148D-01 Symmetry=b2 + MO Center= 2.1D-29, 1.6D-13, -9.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.243264 1 C py 96 -3.514703 3 H s + 119 3.514703 4 H s 13 2.796513 1 C py + 104 -2.384153 3 H py 127 -2.384153 4 H py + 105 -1.500916 3 H pz 128 1.500916 4 H pz + 95 -1.056637 3 H s 118 1.056637 4 H s + + Vector 25 Occ=0.000000D+00 E= 3.391273D-01 Symmetry=a1 + MO Center= 6.3D-17, 4.7D-14, -5.7D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.121088 2 O s 5 -6.759287 1 C s + 95 -5.964849 3 H s 118 -5.964849 4 H s + 105 -4.746680 3 H pz 128 -4.746680 4 H pz + 30 -4.185818 1 C d 0 63 -4.023226 2 O pz + 32 -2.990750 1 C d 2 4 2.711369 1 C s + + Vector 26 Occ=0.000000D+00 E= 3.589347D-01 Symmetry=a1 + MO Center= -3.0D-15, 2.6D-13, -7.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.112133 1 C s 4 10.664910 1 C s + 95 -6.600319 3 H s 118 -6.600319 4 H s + 51 -5.313983 2 O s 32 -2.223232 1 C d 2 + 14 -2.083364 1 C pz 50 -1.728876 2 O s + 94 -1.708642 3 H s 117 -1.708642 4 H s + + Vector 27 Occ=0.000000D+00 E= 3.880567D-01 Symmetry=a1 + MO Center= -3.9D-17, -1.4D-14, -1.3D+00, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 20.333609 1 C s 95 -11.024482 3 H s + 118 -11.024482 4 H s 5 5.404934 1 C s + 14 -3.562644 1 C pz 104 3.522237 3 H py + 127 -3.522237 4 H py 105 -2.822619 3 H pz + 128 -2.822619 4 H pz 94 -1.648004 3 H s + + Vector 28 Occ=0.000000D+00 E= 3.898158D-01 Symmetry=a2 + MO Center= 9.8D-14, -1.5D-12, -5.0D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.619364 1 C d -2 103 -3.493081 3 H px + 126 3.493081 4 H px 23 0.278847 1 C d -2 + 111 0.248431 3 H d -2 134 0.248431 4 H d -2 + 114 0.225399 3 H d 1 137 -0.225399 4 H d 1 + 100 -0.202743 3 H px 123 0.202743 4 H px + + Vector 29 Occ=0.000000D+00 E= 3.959382D-01 Symmetry=b2 + MO Center= -9.9D-14, -8.2D-13, -1.0D+00, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 27.236925 3 H s 118 -27.236925 4 H s + 13 -17.255275 1 C py 104 -7.698740 3 H py + 127 -7.698740 4 H py 29 3.395970 1 C d -1 + 105 3.225011 3 H pz 128 -3.225011 4 H pz + 96 2.579276 3 H s 119 -2.579276 4 H s + + Vector 30 Occ=0.000000D+00 E= 4.187972D-01 Symmetry=b1 + MO Center= -2.3D-15, 1.6D-12, -3.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.949074 1 C d 1 61 1.979158 2 O px + 58 1.966550 2 O px 103 -1.319191 3 H px + 126 -1.319191 4 H px 77 0.632841 2 O d 1 + 26 0.499193 1 C d 1 15 -0.428382 1 C px + 12 -0.327030 1 C px 44 0.295188 1 C f 1 + + Vector 31 Occ=0.000000D+00 E= 4.824796D-01 Symmetry=a1 + MO Center= 7.8D-16, 2.2D-12, -7.9D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.843381 1 C s 30 -5.635183 1 C d 0 + 105 -4.746399 3 H pz 128 -4.746399 4 H pz + 95 -4.708849 3 H s 118 -4.708849 4 H s + 14 4.303667 1 C pz 32 -3.391758 1 C d 2 + 5 2.897243 1 C s 60 2.460647 2 O pz + + Vector 32 Occ=0.000000D+00 E= 4.986593D-01 Symmetry=b2 + MO Center= -7.7D-16, -2.4D-12, -5.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.211450 1 C d -1 105 -2.869878 3 H pz + 128 2.869878 4 H pz 59 -2.110379 2 O py + 95 2.091826 3 H s 118 -2.091826 4 H s + 62 -1.999329 2 O py 96 -1.147923 3 H s + 119 1.147923 4 H s 16 1.141681 1 C py + + Vector 33 Occ=0.000000D+00 E= 5.621640D-01 Symmetry=b1 + MO Center= -7.8D-16, -3.8D-14, -6.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.936019 1 C px 103 -1.854189 3 H px + 126 -1.854189 4 H px 58 -1.712052 2 O px + 77 -1.141750 2 O d 1 61 -1.035928 2 O px + 26 -0.486074 1 C d 1 15 0.421275 1 C px + 44 -0.382051 1 C f 1 100 -0.337294 3 H px + + Vector 34 Occ=0.000000D+00 E= 5.674537D-01 Symmetry=a1 + MO Center= 2.7D-16, 4.0D-13, -5.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.205192 2 O s 14 -7.057647 1 C pz + 95 -5.673846 3 H s 118 -5.673846 4 H s + 50 5.612512 2 O s 30 -4.548468 1 C d 0 + 4 -3.235922 1 C s 105 -2.024023 3 H pz + 128 -2.024023 4 H pz 32 -1.780123 1 C d 2 + + Vector 35 Occ=0.000000D+00 E= 6.697336D-01 Symmetry=a1 + MO Center= 3.5D-16, 1.3D-11, -3.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.173675 1 C s 95 -7.548082 3 H s + 118 -7.548082 4 H s 51 5.939538 2 O s + 30 -5.444229 1 C d 0 14 -5.304940 1 C pz + 105 -3.378696 3 H pz 128 -3.378696 4 H pz + 32 -3.291087 1 C d 2 94 -2.271140 3 H s + + Vector 36 Occ=0.000000D+00 E= 6.769128D-01 Symmetry=b2 + MO Center= 1.2D-15, -1.3D-11, -3.7D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.599603 1 C py 95 -11.402940 3 H s + 118 11.402940 4 H s 59 -4.183445 2 O py + 16 3.471033 1 C py 62 -2.789505 2 O py + 96 -2.645342 3 H s 119 2.645342 4 H s + 104 2.377480 3 H py 127 2.377480 4 H py + + Vector 37 Occ=0.000000D+00 E= 7.220986D-01 Symmetry=a1 + MO Center= 6.2D-16, -4.2D-15, 4.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.879252 2 O s 5 -3.210647 1 C s + 4 -3.053470 1 C s 50 2.253297 2 O s + 63 -2.082148 2 O pz 14 -2.055285 1 C pz + 30 -1.514644 1 C d 0 105 -1.257140 3 H pz + 128 -1.257140 4 H pz 95 -1.071274 3 H s + + Vector 38 Occ=0.000000D+00 E= 7.640534D-01 Symmetry=b2 + MO Center= 4.4D-16, 7.6D-13, -6.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -28.253838 3 H s 118 28.253838 4 H s + 13 26.051607 1 C py 104 4.763448 3 H py + 127 4.763448 4 H py 105 -4.058649 3 H pz + 128 4.058649 4 H pz 29 -3.688249 1 C d -1 + 16 2.651397 1 C py 59 -2.642022 2 O py + + Vector 39 Occ=0.000000D+00 E= 8.185598D-01 Symmetry=a2 + MO Center= 1.2D-15, 2.4D-13, -6.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.204164 1 C d -2 28 -1.158031 1 C d -2 + 74 1.005691 2 O d -2 111 0.872659 3 H d -2 + 134 0.872659 4 H d -2 41 -0.727437 1 C f -2 + 100 -0.344896 3 H px 123 0.344896 4 H px + 114 0.233331 3 H d 1 137 -0.233331 4 H d 1 + + Vector 40 Occ=0.000000D+00 E= 8.342796D-01 Symmetry=b1 + MO Center= 6.5D-14, 5.0D-13, 7.0D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.629576 2 O px 31 1.522473 1 C d 1 + 77 1.489588 2 O d 1 103 -0.792708 3 H px + 126 -0.792708 4 H px 15 -0.570233 1 C px + 58 0.536177 2 O px 9 -0.517943 1 C px + 26 0.505920 1 C d 1 111 0.492307 3 H d -2 + + Vector 41 Occ=0.000000D+00 E= 8.422862D-01 Symmetry=a1 + MO Center= -7.8D-14, 9.7D-14, -6.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 32.901027 1 C s 95 -11.898498 3 H s + 118 -11.898498 4 H s 5 8.185296 1 C s + 51 -5.937182 2 O s 50 -5.462142 2 O s + 14 -5.406312 1 C pz 94 -3.991290 3 H s + 117 -3.991290 4 H s 104 3.951861 3 H py + + Vector 42 Occ=0.000000D+00 E= 8.566551D-01 Symmetry=a1 + MO Center= 1.3D-14, -1.7D-13, -1.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.816055 1 C s 95 -9.829287 3 H s + 118 -9.829287 4 H s 5 6.516682 1 C s + 14 -5.342904 1 C pz 32 -3.555943 1 C d 2 + 94 -3.096532 3 H s 117 -3.096532 4 H s + 60 1.688444 2 O pz 30 -1.616795 1 C d 0 + + Vector 43 Occ=0.000000D+00 E= 8.760756D-01 Symmetry=a2 + MO Center= -1.5D-14, -4.8D-13, 3.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.654051 1 C d -2 103 -2.631738 3 H px + 126 2.631738 4 H px 74 -1.478144 2 O d -2 + 23 0.803426 1 C d -2 111 0.482006 3 H d -2 + 134 0.482006 4 H d -2 114 0.430328 3 H d 1 + 137 -0.430328 4 H d 1 100 -0.105348 3 H px + + Vector 44 Occ=0.000000D+00 E= 8.823840D-01 Symmetry=b2 + MO Center= 1.3D-14, 8.9D-13, -2.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -3.846540 3 H s 118 3.846540 4 H s + 13 3.603530 1 C py 59 -1.858622 2 O py + 104 1.840359 3 H py 127 1.840359 4 H py + 75 1.811524 2 O d -1 24 1.007536 1 C d -1 + 16 -0.871943 1 C py 96 0.701169 3 H s + + Vector 45 Occ=0.000000D+00 E= 9.277005D-01 Symmetry=b2 + MO Center= 2.7D-16, 7.4D-13, -7.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 20.485489 3 H s 118 -20.485489 4 H s + 13 -16.161793 1 C py 104 -5.816378 3 H py + 127 -5.816378 4 H py 94 3.433653 3 H s + 117 -3.433653 4 H s 59 2.942877 2 O py + 29 2.374904 1 C d -1 42 -2.142570 1 C f -1 + + Vector 46 Occ=0.000000D+00 E= 9.339981D-01 Symmetry=b1 + MO Center= 2.4D-15, -4.1D-13, -1.2D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.562372 1 C px 103 -1.798738 3 H px + 126 -1.798738 4 H px 26 1.175207 1 C d 1 + 111 0.835224 3 H d -2 134 -0.835224 4 H d -2 + 114 0.752610 3 H d 1 137 0.752610 4 H d 1 + 15 0.702786 1 C px 58 0.678197 2 O px + + Vector 47 Occ=0.000000D+00 E= 9.397155D-01 Symmetry=a1 + MO Center= -1.1D-15, 5.5D-13, -6.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.898129 1 C s 95 -8.993648 3 H s + 118 -8.993648 4 H s 51 7.236859 2 O s + 94 -4.105615 3 H s 117 -4.105615 4 H s + 105 -3.689092 3 H pz 128 -3.689092 4 H pz + 14 -3.322699 1 C pz 60 -2.851776 2 O pz + + Vector 48 Occ=0.000000D+00 E= 9.789840D-01 Symmetry=b1 + MO Center= -3.3D-15, 6.2D-13, -5.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.088821 1 C px 77 -1.522817 2 O d 1 + 31 1.260260 1 C d 1 58 -1.265427 2 O px + 114 -0.987982 3 H d 1 137 -0.987982 4 H d 1 + 103 -0.911624 3 H px 126 -0.911624 4 H px + 44 -0.631381 1 C f 1 111 0.551067 3 H d -2 + + Vector 49 Occ=0.000000D+00 E= 1.001054D+00 Symmetry=a1 + MO Center= -5.5D-16, 5.4D-13, -9.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.227881 2 O s 60 -3.032530 2 O pz + 50 2.593196 2 O s 4 -2.366420 1 C s + 30 1.639527 1 C d 0 63 -1.325009 2 O pz + 5 -1.239236 1 C s 11 -1.135867 1 C pz + 25 -1.100107 1 C d 0 113 -1.030209 3 H d 0 + + Vector 50 Occ=0.000000D+00 E= 1.021038D+00 Symmetry=a2 + MO Center= -4.5D-15, -6.5D-13, -9.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -1.678957 3 H px 126 1.678957 4 H px + 28 1.635994 1 C d -2 114 1.065291 3 H d 1 + 137 -1.065291 4 H d 1 100 -0.456048 3 H px + 123 0.456048 4 H px 23 0.388666 1 C d -2 + 74 0.368043 2 O d -2 41 -0.343295 1 C f -2 + + Vector 51 Occ=0.000000D+00 E= 1.023802D+00 Symmetry=b2 + MO Center= 4.6D-15, -6.6D-12, -1.3D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -3.189587 2 O py 13 2.998681 1 C py + 95 2.585606 3 H s 118 -2.585606 4 H s + 10 -2.449313 1 C py 104 -2.178913 3 H py + 127 -2.178913 4 H py 94 1.820838 3 H s + 117 -1.820838 4 H s 24 1.698475 1 C d -1 + + Vector 52 Occ=0.000000D+00 E= 1.037378D+00 Symmetry=a1 + MO Center= 8.0D-15, -2.2D-12, 3.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.145344 1 C s 51 -7.712187 2 O s + 14 7.646001 1 C pz 50 -6.582149 2 O s + 5 4.060981 1 C s 60 2.849245 2 O pz + 25 1.295014 1 C d 0 94 -1.180154 3 H s + 117 -1.180154 4 H s 105 -1.057050 3 H pz + + Vector 53 Occ=0.000000D+00 E= 1.068441D+00 Symmetry=a1 + MO Center= 8.9D-16, 4.1D-12, -9.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.291520 1 C s 94 -3.740231 3 H s + 117 -3.740231 4 H s 95 -3.581546 3 H s + 118 -3.581546 4 H s 50 -2.457179 2 O s + 27 -1.470755 1 C d 2 115 -1.297550 3 H d 2 + 138 -1.297550 4 H d 2 43 1.213702 1 C f 0 + + Vector 54 Occ=0.000000D+00 E= 1.082476D+00 Symmetry=b1 + MO Center= -1.3D-15, 4.2D-15, -2.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.177610 2 O px 31 1.904466 1 C d 1 + 77 1.337669 2 O d 1 44 1.172175 1 C f 1 + 26 1.074920 1 C d 1 12 -0.918053 1 C px + 103 -0.915471 3 H px 126 -0.915471 4 H px + 61 0.668522 2 O px 55 -0.536340 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.099413D+00 Symmetry=a2 + MO Center= 1.7D-15, -2.2D-14, -9.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.339659 3 H d -2 134 1.339659 4 H d -2 + 100 -0.852400 3 H px 123 0.852400 4 H px + 41 -0.810565 1 C f -2 103 -0.788981 3 H px + 126 0.788981 4 H px 74 0.555389 2 O d -2 + 28 0.181936 1 C d -2 114 -0.111144 3 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.101866D+00 Symmetry=b2 + MO Center= -1.9D-15, 1.0D-12, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 8.398287 3 H s 118 -8.398287 4 H s + 13 -6.113540 1 C py 29 4.833593 1 C d -1 + 94 2.079171 3 H s 117 -2.079171 4 H s + 104 -1.433780 3 H py 127 -1.433780 4 H py + 105 -1.339601 3 H pz 128 1.339601 4 H pz + + Vector 57 Occ=0.000000D+00 E= 1.259160D+00 Symmetry=b1 + MO Center= -8.5D-16, 2.2D-13, -6.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.399203 1 C px 58 -1.864636 2 O px + 9 1.430476 1 C px 77 -1.154110 2 O d 1 + 26 -0.821735 1 C d 1 46 -0.730975 1 C f 3 + 111 0.646545 3 H d -2 134 -0.646545 4 H d -2 + 103 -0.606283 3 H px 126 -0.606283 4 H px + + Vector 58 Occ=0.000000D+00 E= 1.265266D+00 Symmetry=a1 + MO Center= 2.9D-16, -1.1D-13, -2.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 4.993081 1 C d 0 60 -4.532212 2 O pz + 11 -3.582476 1 C pz 95 3.247810 3 H s + 118 3.247810 4 H s 94 -3.186841 3 H s + 117 -3.186841 4 H s 105 2.981606 3 H pz + 128 2.981606 4 H pz 32 2.583456 1 C d 2 + + Vector 59 Occ=0.000000D+00 E= 1.304757D+00 Symmetry=b2 + MO Center= -7.3D-17, 7.5D-13, -1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.992869 1 C py 95 -8.975190 3 H s + 118 8.975190 4 H s 59 -7.256538 2 O py + 75 3.267514 2 O d -1 24 2.597563 1 C d -1 + 105 -2.192797 3 H pz 128 2.192797 4 H pz + 42 1.839965 1 C f -1 104 1.468239 3 H py + + Vector 60 Occ=0.000000D+00 E= 1.370381D+00 Symmetry=a1 + MO Center= 2.5D-16, 1.4D-13, -7.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.888851 1 C s 50 -4.380599 2 O s + 51 -3.596673 2 O s 5 2.331153 1 C s + 43 1.326494 1 C f 0 60 1.264987 2 O pz + 30 1.245300 1 C d 0 105 1.240256 3 H pz + 128 1.240256 4 H pz 113 1.057181 3 H d 0 + + Vector 61 Occ=0.000000D+00 E= 1.389284D+00 Symmetry=b1 + MO Center= 7.8D-17, -4.4D-15, -5.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.860420 1 C px 58 -3.469263 2 O px + 77 -1.787976 2 O d 1 26 -1.701908 1 C d 1 + 9 1.353563 1 C px 46 1.297269 1 C f 3 + 100 -0.961516 3 H px 123 -0.961516 4 H px + 61 -0.927338 2 O px 103 -0.902675 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.457585D+00 Symmetry=a1 + MO Center= -1.5D-17, -5.0D-13, -2.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -6.500059 2 O s 14 5.965936 1 C pz + 51 -5.125367 2 O s 95 4.520492 3 H s + 118 4.520492 4 H s 60 2.254750 2 O pz + 43 1.910767 1 C f 0 11 1.814284 1 C pz + 63 1.351780 2 O pz 32 1.229135 1 C d 2 + + Vector 63 Occ=0.000000D+00 E= 1.477126D+00 Symmetry=b2 + MO Center= -1.7D-15, -4.5D-13, -4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 12.393718 1 C py 95 -11.920945 3 H s + 118 11.920945 4 H s 59 -5.737268 2 O py + 104 3.181515 3 H py 127 3.181515 4 H py + 75 2.466355 2 O d -1 105 -1.775825 3 H pz + 128 1.775825 4 H pz 42 1.490429 1 C f -1 + + Vector 64 Occ=0.000000D+00 E= 1.512884D+00 Symmetry=a2 + MO Center= 3.2D-15, -2.6D-14, -4.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.321481 1 C f -2 28 1.658272 1 C d -2 + 74 -1.616015 2 O d -2 103 -1.532339 3 H px + 126 1.532339 4 H px 114 1.079754 3 H d 1 + 137 -1.079754 4 H d 1 23 0.815626 1 C d -2 + 100 0.453063 3 H px 123 -0.453063 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.572008D+00 Symmetry=b2 + MO Center= -1.5D-15, 1.6D-12, -5.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 24.943684 1 C py 95 -24.543151 3 H s + 118 24.543151 4 H s 94 -5.929033 3 H s + 117 5.929033 4 H s 104 4.165950 3 H py + 127 4.165950 4 H py 105 -3.505035 3 H pz + 128 3.505035 4 H pz 29 -3.168890 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.597990D+00 Symmetry=a1 + MO Center= 7.0D-19, -7.6D-13, -4.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 21.904208 1 C s 14 -11.000956 1 C pz + 95 -10.861552 3 H s 118 -10.861552 4 H s + 94 -4.634675 3 H s 117 -4.634675 4 H s + 60 4.406795 2 O pz 30 -3.809793 1 C d 0 + 51 3.737957 2 O s 32 -2.655862 1 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.627578D+00 Symmetry=b1 + MO Center= -1.4D-17, 1.5D-14, -6.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.081351 1 C px 44 -1.855532 1 C f 1 + 26 1.424664 1 C d 1 31 1.332775 1 C d 1 + 103 -1.235262 3 H px 111 1.231552 3 H d -2 + 126 -1.235262 4 H px 134 -1.231552 4 H d -2 + 100 -0.748595 3 H px 123 -0.748595 4 H px + + Vector 68 Occ=0.000000D+00 E= 1.707042D+00 Symmetry=a1 + MO Center= -5.2D-17, 3.6D-13, -4.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 33.973177 1 C s 50 -9.531335 2 O s + 94 -8.967840 3 H s 117 -8.967840 4 H s + 95 -8.821674 3 H s 118 -8.821674 4 H s + 5 5.821807 1 C s 51 -4.834807 2 O s + 27 -4.611302 1 C d 2 60 2.339611 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.730310D+00 Symmetry=b2 + MO Center= -2.6D-17, 3.4D-13, -5.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.498162 3 H s 118 6.498162 4 H s + 13 6.146130 1 C py 24 -3.290392 1 C d -1 + 94 -3.150692 3 H s 117 3.150692 4 H s + 29 -2.819667 1 C d -1 104 1.330130 3 H py + 127 1.330130 4 H py 102 0.999908 3 H pz + + Vector 70 Occ=0.000000D+00 E= 1.835186D+00 Symmetry=b1 + MO Center= -8.7D-18, 8.4D-13, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.929972 2 O px 26 2.863539 1 C d 1 + 100 -1.976623 3 H px 123 -1.976623 4 H px + 77 1.642660 2 O d 1 44 1.450220 1 C f 1 + 46 1.355131 1 C f 3 103 -1.006474 3 H px + 126 -1.006474 4 H px 114 0.974752 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.963691D+00 Symmetry=b2 + MO Center= 6.1D-17, 3.4D-13, -6.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.525066 3 H s 117 -7.525066 4 H s + 95 6.841476 3 H s 118 -6.841476 4 H s + 10 -6.200470 1 C py 24 5.808561 1 C d -1 + 101 -5.021485 3 H py 124 -5.021485 4 H py + 104 -2.694739 3 H py 127 -2.694739 4 H py + + Vector 72 Occ=0.000000D+00 E= 2.006215D+00 Symmetry=a2 + MO Center= 3.7D-16, -7.7D-13, -9.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.659004 1 C d -2 100 -3.450367 3 H px + 123 3.450367 4 H px 41 -2.320780 1 C f -2 + 103 -1.394333 3 H px 111 1.399726 3 H d -2 + 126 1.394333 4 H px 134 1.399726 4 H d -2 + 28 0.723089 1 C d -2 114 0.577851 3 H d 1 + + Vector 73 Occ=0.000000D+00 E= 2.033009D+00 Symmetry=a1 + MO Center= 1.2D-16, -5.1D-15, -7.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.976542 2 O s 50 4.332531 2 O s + 4 -4.305749 1 C s 30 -3.288823 1 C d 0 + 25 -3.122701 1 C d 0 5 -3.031718 1 C s + 104 -2.099469 3 H py 127 2.099469 4 H py + 32 -2.015668 1 C d 2 105 -1.904661 3 H pz + + Vector 74 Occ=0.000000D+00 E= 2.097301D+00 Symmetry=a1 + MO Center= 2.1D-17, 1.1D-12, -6.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.231755 1 C s 95 -7.848762 3 H s + 118 -7.848762 4 H s 50 6.962940 2 O s + 94 -5.719602 3 H s 117 -5.719602 4 H s + 51 5.040737 2 O s 14 -4.165202 1 C pz + 11 -4.064405 1 C pz 25 -3.641744 1 C d 0 + + Vector 75 Occ=0.000000D+00 E= 2.180113D+00 Symmetry=b2 + MO Center= 1.7D-16, -1.3D-12, -6.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.053165 1 C py 95 -13.231472 3 H s + 118 13.231472 4 H s 59 -7.167003 2 O py + 42 6.175618 1 C f -1 102 4.410692 3 H pz + 125 -4.410692 4 H pz 104 2.992782 3 H py + 127 2.992782 4 H py 75 2.409751 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.286761D+00 Symmetry=b1 + MO Center= -8.8D-18, -7.6D-15, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.070631 2 O f 3 46 -0.852697 1 C f 3 + 77 -0.472334 2 O d 1 9 0.469510 1 C px + 72 0.406687 2 O d 1 100 0.392757 3 H px + 123 0.392757 4 H px 6 -0.250206 1 C px + 111 0.239918 3 H d -2 134 -0.239918 4 H d -2 + + Vector 77 Occ=0.000000D+00 E= 2.321849D+00 Symmetry=b2 + MO Center= -3.6D-15, 4.9D-13, 2.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.006266 1 C f -1 59 -2.649498 2 O py + 102 2.242244 3 H pz 125 -2.242244 4 H pz + 40 1.511938 1 C f -3 13 1.456870 1 C py + 86 -1.107302 2 O f -3 101 1.080457 3 H py + 124 1.080457 4 H py 75 0.810520 2 O d -1 + + Vector 78 Occ=0.000000D+00 E= 2.340628D+00 Symmetry=a1 + MO Center= 2.3D-17, -3.8D-13, 3.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.702656 1 C s 94 -2.363939 3 H s + 117 -2.363939 4 H s 60 -2.240544 2 O pz + 11 -1.781829 1 C pz 27 -1.312248 1 C d 2 + 95 -1.190424 3 H s 118 -1.190424 4 H s + 102 -1.167444 3 H pz 125 -1.167444 4 H pz + + Vector 79 Occ=0.000000D+00 E= 2.343987D+00 Symmetry=a2 + MO Center= 3.5D-15, 1.2D-15, 6.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.267053 2 O d -2 28 0.972141 1 C d -2 + 74 -0.941422 2 O d -2 103 -0.705979 3 H px + 126 0.705979 4 H px 87 0.370419 2 O f -2 + 41 -0.312318 1 C f -2 114 -0.123857 3 H d 1 + 137 0.123857 4 H d 1 34 0.123078 1 C f -2 + + Vector 80 Occ=0.000000D+00 E= 2.489757D+00 Symmetry=b1 + MO Center= -2.3D-17, -1.4D-14, 7.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.224785 1 C px 90 1.049105 2 O f 1 + 12 1.028959 1 C px 44 1.027695 1 C f 1 + 77 -0.938159 2 O d 1 46 0.879621 1 C f 3 + 100 -0.830614 3 H px 123 -0.830614 4 H px + 72 0.789104 2 O d 1 26 0.678997 1 C d 1 + + Vector 81 Occ=0.000000D+00 E= 2.497612D+00 Symmetry=a1 + MO Center= -6.2D-17, 1.6D-13, 9.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 5.771782 2 O s 14 -4.560702 1 C pz + 51 4.085481 2 O s 4 -3.260137 1 C s + 25 -1.920904 1 C d 0 95 -1.631334 3 H s + 118 -1.631334 4 H s 30 -1.550928 1 C d 0 + 76 -1.540657 2 O d 0 5 -1.485946 1 C s + + Vector 82 Occ=0.000000D+00 E= 2.559867D+00 Symmetry=b2 + MO Center= 5.9D-18, -2.2D-13, 5.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 4.818826 3 H s 118 -4.818826 4 H s + 94 4.464555 3 H s 117 -4.464555 4 H s + 10 -4.296521 1 C py 13 -3.096858 1 C py + 29 2.459606 1 C d -1 24 2.371103 1 C d -1 + 42 1.932200 1 C f -1 102 1.653544 3 H pz + + Vector 83 Occ=0.000000D+00 E= 2.604904D+00 Symmetry=a1 + MO Center= -2.5D-18, 4.1D-15, 3.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.483916 1 C s 95 -2.377839 3 H s + 118 -2.377839 4 H s 94 -2.050978 3 H s + 117 -2.050978 4 H s 25 1.825908 1 C d 0 + 50 -1.812876 2 O s 43 1.192934 1 C f 0 + 32 -1.146678 1 C d 2 91 -1.081985 2 O f 2 + + Vector 84 Occ=0.000000D+00 E= 2.715606D+00 Symmetry=b1 + MO Center= 7.1D-21, -1.6D-13, -1.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.177107 1 C d 1 58 3.169721 2 O px + 77 1.458266 2 O d 1 100 -1.290883 3 H px + 123 -1.290883 4 H px 90 -1.195491 2 O f 1 + 72 1.084657 2 O d 1 46 0.918882 1 C f 3 + 103 -0.734428 3 H px 126 -0.734428 4 H px + + Vector 85 Occ=0.000000D+00 E= 2.782755D+00 Symmetry=a2 + MO Center= 6.1D-17, -9.5D-15, 4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.893387 1 C f -2 87 1.667784 2 O f -2 + 74 -1.385787 2 O d -2 23 1.370416 1 C d -2 + 28 0.809764 1 C d -2 103 -0.603892 3 H px + 126 0.603892 4 H px 114 0.596137 3 H d 1 + 137 -0.596137 4 H d 1 69 -0.466822 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.807753D+00 Symmetry=a1 + MO Center= 2.3D-17, 1.3D-13, -1.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -6.873116 2 O s 11 6.313799 1 C pz + 60 5.389048 2 O pz 14 5.180231 1 C pz + 51 -5.020304 2 O s 94 4.286460 3 H s + 117 4.286460 4 H s 95 2.023826 3 H s + 118 2.023826 4 H s 101 -1.892631 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.919188D+00 Symmetry=b2 + MO Center= -7.4D-17, -3.5D-13, -7.2D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.472274 3 H s 117 -5.472274 4 H s + 24 5.017349 1 C d -1 59 -4.317321 2 O py + 95 4.162764 3 H s 118 -4.162764 4 H s + 29 2.730407 1 C d -1 75 2.084998 2 O d -1 + 101 -1.808210 3 H py 124 -1.808210 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.927777D+00 Symmetry=a1 + MO Center= -2.8D-18, -4.9D-15, 3.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.234501 2 O s 11 -5.537810 1 C pz + 60 -5.296173 2 O pz 51 3.750470 2 O s + 94 -3.423619 3 H s 117 -3.423619 4 H s + 27 -3.034696 1 C d 2 25 -2.959868 1 C d 0 + 14 -2.146975 1 C pz 102 -2.145382 3 H pz + + Vector 89 Occ=0.000000D+00 E= 3.066390D+00 Symmetry=b2 + MO Center= 3.0D-16, 4.7D-13, -2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -4.074926 2 O py 24 3.841293 1 C d -1 + 13 3.456690 1 C py 95 -2.759550 3 H s + 118 2.759550 4 H s 10 2.210715 1 C py + 75 1.700473 2 O d -1 70 1.315048 2 O d -1 + 105 -1.285311 3 H pz 128 1.285311 4 H pz + + Vector 90 Occ=0.000000D+00 E= 3.077706D+00 Symmetry=b1 + MO Center= 1.7D-21, 6.3D-14, -2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.785708 2 O px 9 -4.070771 1 C px + 12 -3.499951 1 C px 26 2.593508 1 C d 1 + 77 2.286472 2 O d 1 6 1.102644 1 C px + 44 1.045825 1 C f 1 72 1.028153 2 O d 1 + 90 -1.010457 2 O f 1 31 0.823930 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 3.145083D+00 Symmetry=a1 + MO Center= 2.0D-18, 1.4D-13, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.853873 1 C s 60 3.295898 2 O pz + 50 -2.672618 2 O s 95 -2.392461 3 H s + 118 -2.392461 4 H s 11 2.347633 1 C pz + 43 -1.564336 1 C f 0 30 -1.393415 1 C d 0 + 5 1.349409 1 C s 2 1.340056 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.186485D+00 Symmetry=a2 + MO Center= -9.8D-16, -3.1D-14, -7.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.205460 1 C d -2 18 -0.914743 1 C d -2 + 28 -0.384500 1 C d -2 41 -0.331497 1 C f -2 + 97 -0.276677 3 H px 120 0.276677 4 H px + 100 -0.245116 3 H px 123 0.245116 4 H px + 34 0.233416 1 C f -2 106 0.231260 3 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.412299D+00 Symmetry=b1 + MO Center= -2.1D-22, 1.9D-14, -6.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.712400 1 C f 3 12 0.633135 1 C px + 100 -0.559828 3 H px 123 -0.559828 4 H px + 9 0.535354 1 C px 21 0.476892 1 C d 1 + 37 -0.475159 1 C f 1 90 -0.452601 2 O f 1 + 111 0.396539 3 H d -2 134 -0.396539 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.442442D+00 Symmetry=a1 + MO Center= -5.8D-18, 7.5D-15, -4.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.890189 1 C s 11 -2.488619 1 C pz + 94 -2.273661 3 H s 117 -2.273661 4 H s + 14 -2.162594 1 C pz 95 -1.794629 3 H s + 118 -1.794629 4 H s 50 1.609421 2 O s + 60 -1.405392 2 O pz 51 1.261884 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.528587D+00 Symmetry=b1 + MO Center= -6.2D-16, -1.2D-13, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.682446 1 C d 1 39 0.712871 1 C f 3 + 37 0.702783 1 C f 1 58 0.693195 2 O px + 100 -0.553906 3 H px 123 -0.553906 4 H px + 21 -0.512973 1 C d 1 44 -0.494520 1 C f 1 + 77 0.461057 2 O d 1 111 0.433487 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.565569D+00 Symmetry=b2 + MO Center= -1.3D-16, -3.7D-14, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.315534 1 C py 95 -7.265999 3 H s + 118 7.265999 4 H s 94 -4.612094 3 H s + 117 4.612094 4 H s 10 3.617307 1 C py + 24 -3.162760 1 C d -1 29 -1.820281 1 C d -1 + 102 -1.403393 3 H pz 125 1.403393 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.627843D+00 Symmetry=a2 + MO Center= -1.6D-15, 9.7D-14, -6.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.360250 1 C d -2 34 -0.970720 1 C f -2 + 100 -0.912733 3 H px 123 0.912733 4 H px + 111 0.552904 3 H d -2 134 0.552904 4 H d -2 + 18 -0.485337 1 C d -2 109 0.397672 3 H d 1 + 132 -0.397672 4 H d 1 103 -0.258448 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.660175D+00 Symmetry=a1 + MO Center= 1.8D-16, -1.6D-12, -6.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.637876 1 C s 95 -5.730149 3 H s + 118 -5.730149 4 H s 94 -4.393450 3 H s + 117 -4.393450 4 H s 14 -3.815300 1 C pz + 50 -3.183398 2 O s 27 -3.154550 1 C d 2 + 60 2.703702 2 O pz 5 2.092968 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.700051D+00 Symmetry=b2 + MO Center= 2.0D-15, 9.5D-13, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -15.287267 3 H s 118 15.287267 4 H s + 13 15.187993 1 C py 94 -7.311974 3 H s + 117 7.311974 4 H s 10 7.096955 1 C py + 59 -3.823520 2 O py 104 3.384714 3 H py + 127 3.384714 4 H py 101 2.814854 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.898819D+00 Symmetry=a1 + MO Center= 1.5D-18, 1.2D-14, -8.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.238249 1 C s 94 -2.768998 3 H s + 117 -2.768998 4 H s 27 -1.689476 1 C d 2 + 50 -1.419753 2 O s 3 -1.008092 1 C s + 43 0.913238 1 C f 0 45 0.886889 1 C f 2 + 95 -0.763096 3 H s 118 -0.763096 4 H s + + Vector 101 Occ=0.000000D+00 E= 3.955427D+00 Symmetry=b2 + MO Center= -8.1D-16, 3.8D-13, -6.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.832921 1 C py 10 -4.683015 1 C py + 59 -4.203492 2 O py 95 -4.038979 3 H s + 118 4.038979 4 H s 94 3.488055 3 H s + 117 -3.488055 4 H s 24 3.005800 1 C d -1 + 101 -2.494314 3 H py 124 -2.494314 4 H py + + Vector 102 Occ=0.000000D+00 E= 4.055078D+00 Symmetry=b1 + MO Center= 5.6D-22, -5.1D-15, -2.5D-03, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.662480 1 C px 21 -0.955397 1 C d 1 + 90 0.828959 2 O f 1 44 0.816464 1 C f 1 + 72 -0.775996 2 O d 1 55 0.742726 2 O px + 58 -0.727053 2 O px 37 -0.720607 1 C f 1 + 52 -0.659491 2 O px 100 -0.459255 3 H px + + Vector 103 Occ=0.000000D+00 E= 4.119099D+00 Symmetry=b2 + MO Center= 5.2D-15, 3.6D-13, -7.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.043048 3 H s 118 6.043048 4 H s + 10 5.974569 1 C py 94 -5.754038 3 H s + 117 5.754038 4 H s 13 5.283628 1 C py + 24 -3.185159 1 C d -1 101 2.313200 3 H py + 124 2.313200 4 H py 104 1.747520 3 H py + + Vector 104 Occ=0.000000D+00 E= 4.160051D+00 Symmetry=a1 + MO Center= -3.0D-17, -5.0D-13, -5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.552865 1 C s 11 -3.975292 1 C pz + 94 -3.227922 3 H s 117 -3.227922 4 H s + 95 -2.078510 3 H s 118 -2.078510 4 H s + 14 -1.663223 1 C pz 60 -1.627425 2 O pz + 30 1.415563 1 C d 0 101 1.407333 3 H py + + Vector 105 Occ=0.000000D+00 E= 4.164339D+00 Symmetry=a2 + MO Center= -4.1D-15, -5.3D-14, -7.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.966238 3 H px 123 -0.966238 4 H px + 23 -0.804523 1 C d -2 34 0.723600 1 C f -2 + 109 0.570218 3 H d 1 132 -0.570218 4 H d 1 + 103 0.560313 3 H px 126 -0.560313 4 H px + 87 0.528539 2 O f -2 41 0.483091 1 C f -2 + + Vector 106 Occ=0.000000D+00 E= 4.221164D+00 Symmetry=b2 + MO Center= 2.6D-16, 1.8D-12, -4.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.826528 1 C py 94 -5.197536 3 H s + 117 5.197536 4 H s 101 2.920388 3 H py + 124 2.920388 4 H py 24 -2.833940 1 C d -1 + 95 -2.166363 3 H s 118 2.166363 4 H s + 102 -1.591696 3 H pz 125 1.591696 4 H pz + + Vector 107 Occ=0.000000D+00 E= 4.246079D+00 Symmetry=a1 + MO Center= -2.6D-18, -1.7D-12, -1.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.292179 1 C pz 50 -3.636828 2 O s + 25 3.126871 1 C d 0 60 -2.993817 2 O pz + 51 -2.842723 2 O s 30 2.711771 1 C d 0 + 95 2.417681 3 H s 118 2.417681 4 H s + 4 2.390715 1 C s 76 1.863278 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.365666D+00 Symmetry=b1 + MO Center= -2.8D-19, 9.4D-14, -8.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.790344 1 C d 1 31 0.781829 1 C d 1 + 12 0.772430 1 C px 37 0.736810 1 C f 1 + 58 0.713430 2 O px 100 -0.587851 3 H px + 123 -0.587851 4 H px 109 0.578903 3 H d 1 + 132 0.578903 4 H d 1 103 -0.551896 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.584642D+00 Symmetry=a1 + MO Center= 4.5D-18, 2.0D-14, -6.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.638404 1 C pz 50 -2.763283 2 O s + 51 -1.820150 2 O s 11 1.774491 1 C pz + 95 1.430374 3 H s 118 1.430374 4 H s + 57 1.254354 2 O pz 30 1.040581 1 C d 0 + 76 0.986566 2 O d 0 36 0.860218 1 C f 0 + + Vector 110 Occ=0.000000D+00 E= 4.649157D+00 Symmetry=b1 + MO Center= -5.3D-20, 1.8D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -2.035266 3 H px 123 -2.035266 4 H px + 9 1.850889 1 C px 12 1.718966 1 C px + 26 1.151375 1 C d 1 46 1.059335 1 C f 3 + 97 0.910583 3 H px 120 0.910583 4 H px + 103 -0.588866 3 H px 126 -0.588866 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.689802D+00 Symmetry=a2 + MO Center= -6.7D-18, -1.7D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.508900 3 H px 123 -2.508900 4 H px + 23 -2.255168 1 C d -2 41 1.190668 1 C f -2 + 97 -0.876690 3 H px 120 0.876690 4 H px + 111 -0.650892 3 H d -2 134 -0.650892 4 H d -2 + 106 -0.501813 3 H d -2 129 -0.501813 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.769831D+00 Symmetry=a1 + MO Center= -5.8D-19, -1.1D-15, -8.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 4.719383 2 O s 4 -4.056192 1 C s + 25 -3.987880 1 C d 0 11 -2.442420 1 C pz + 51 2.352065 2 O s 102 -2.197178 3 H pz + 125 -2.197178 4 H pz 27 -1.747812 1 C d 2 + 5 -1.694899 1 C s 60 -1.583914 2 O pz + + Vector 113 Occ=0.000000D+00 E= 5.033899D+00 Symmetry=b1 + MO Center= -6.1D-20, 3.9D-14, -6.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.331744 1 C px 55 -1.001825 2 O px + 39 0.908800 1 C f 3 58 -0.851569 2 O px + 72 -0.766201 2 O d 1 37 -0.723580 1 C f 1 + 106 0.723227 3 H d -2 129 -0.723227 4 H d -2 + 77 -0.613310 2 O d 1 26 -0.594400 1 C d 1 + + Vector 114 Occ=0.000000D+00 E= 5.049464D+00 Symmetry=b2 + MO Center= 1.1D-17, 5.1D-14, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.827442 1 C py 95 -2.825301 3 H s + 118 2.825301 4 H s 10 2.469133 1 C py + 42 2.424511 1 C f -1 59 -2.175507 2 O py + 94 -1.833426 3 H s 117 1.833426 4 H s + 101 1.669734 3 H py 124 1.669734 4 H py + + Vector 115 Occ=0.000000D+00 E= 5.107681D+00 Symmetry=b2 + MO Center= 2.3D-17, 7.3D-13, -9.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 -3.677989 3 H pz 125 3.677989 4 H pz + 10 3.557230 1 C py 42 -2.985619 1 C f -1 + 24 1.784778 1 C d -1 59 1.225824 2 O py + 101 -1.005956 3 H py 124 -1.005956 4 H py + 13 -0.842238 1 C py 40 -0.823773 1 C f -3 + + Vector 116 Occ=0.000000D+00 E= 5.157689D+00 Symmetry=b1 + MO Center= 1.2D-20, 1.9D-14, -5.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.111874 1 C d 1 55 1.631190 2 O px + 58 1.624915 2 O px 72 1.200261 2 O d 1 + 9 -1.053259 1 C px 77 0.997515 2 O d 1 + 37 0.891840 1 C f 1 90 -0.891051 2 O f 1 + 52 -0.833775 2 O px 100 -0.733446 3 H px + + Vector 117 Occ=0.000000D+00 E= 5.252521D+00 Symmetry=a2 + MO Center= 7.5D-18, -9.4D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.120239 1 C f -2 106 -0.824506 3 H d -2 + 129 -0.824506 4 H d -2 18 -0.744686 1 C d -2 + 97 0.524961 3 H px 120 -0.524961 4 H px + 103 -0.409451 3 H px 126 0.409451 4 H px + 87 0.353246 2 O f -2 28 0.350629 1 C d -2 + + Vector 118 Occ=0.000000D+00 E= 5.290697D+00 Symmetry=a1 + MO Center= -2.5D-18, -5.7D-13, -9.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.216472 1 C d 0 102 1.862693 3 H pz + 125 1.862693 4 H pz 27 1.694433 1 C d 2 + 11 -1.417784 1 C pz 14 -1.325550 1 C pz + 101 0.871121 3 H py 124 -0.871121 4 H py + 110 0.713938 3 H d 2 133 0.713938 4 H d 2 + + Vector 119 Occ=0.000000D+00 E= 5.332964D+00 Symmetry=b2 + MO Center= 7.5D-18, -4.3D-14, -9.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.628251 3 H s 118 -2.628251 4 H s + 101 -2.378313 3 H py 124 -2.378313 4 H py + 94 1.708613 3 H s 117 -1.708613 4 H s + 13 -1.484622 1 C py 42 -1.406189 1 C f -1 + 10 -1.227198 1 C py 59 1.022167 2 O py + + Vector 120 Occ=0.000000D+00 E= 5.390472D+00 Symmetry=a1 + MO Center= -6.7D-19, -1.1D-14, -6.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.941185 1 C s 95 -1.941025 3 H s + 118 -1.941025 4 H s 11 -1.594400 1 C pz + 50 1.451591 2 O s 57 -1.249722 2 O pz + 14 -1.093835 1 C pz 3 -0.982436 1 C s + 22 0.844369 1 C d 2 45 0.719982 1 C f 2 + + Vector 121 Occ=0.000000D+00 E= 5.896726D+00 Symmetry=a1 + MO Center= 1.8D-18, -1.7D-14, -6.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.242159 2 O s 11 -4.889004 1 C pz + 51 2.819320 2 O s 95 -2.660037 3 H s + 118 -2.660037 4 H s 60 -2.602301 2 O pz + 94 -2.603077 3 H s 117 -2.603077 4 H s + 14 -2.412819 1 C pz 101 2.174898 3 H py + + Vector 122 Occ=0.000000D+00 E= 6.137447D+00 Symmetry=b2 + MO Center= 8.5D-18, -3.4D-14, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.289332 3 H s 117 -6.289332 4 H s + 10 -5.137055 1 C py 24 4.239288 1 C d -1 + 59 -3.606324 2 O py 102 2.815152 3 H pz + 125 -2.815152 4 H pz 95 2.442271 3 H s + 118 -2.442271 4 H s 101 -2.103009 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.233951D+00 Symmetry=a1 + MO Center= 1.5D-19, 4.4D-13, 1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.416225 2 O s 11 -8.227310 1 C pz + 94 -5.201491 3 H s 117 -5.201491 4 H s + 60 -5.069529 2 O pz 51 4.761096 2 O s + 14 -4.310117 1 C pz 57 -2.851268 2 O pz + 95 -2.551471 3 H s 118 -2.551471 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.502494D+00 Symmetry=b2 + MO Center= -9.9D-18, -3.0D-13, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.626916 1 C py 94 -9.836128 3 H s + 117 9.836128 4 H s 95 -9.621566 3 H s + 118 9.621566 4 H s 13 8.845187 1 C py + 101 4.126982 3 H py 124 4.126982 4 H py + 24 -3.485927 1 C d -1 104 2.275496 3 H py + + Vector 125 Occ=0.000000D+00 E= 6.598309D+00 Symmetry=b1 + MO Center= -1.3D-18, -1.4D-15, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.215239 2 O f 3 92 -0.665157 2 O f 3 + 46 0.406748 1 C f 3 100 -0.337026 3 H px + 123 -0.337026 4 H px 26 0.242030 1 C d 1 + 12 0.238049 1 C px 9 0.181052 1 C px + 55 0.108637 2 O px 44 0.105958 1 C f 1 + + Vector 126 Occ=0.000000D+00 E= 6.618321D+00 Symmetry=b2 + MO Center= -4.1D-18, -7.1D-14, 4.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.406181 1 C py 94 -3.794314 3 H s + 117 3.794314 4 H s 95 -2.850610 3 H s + 118 2.850610 4 H s 13 2.636534 1 C py + 101 1.935749 3 H py 124 1.935749 4 H py + 24 -1.214160 1 C d -1 79 1.120069 2 O f -3 + + Vector 127 Occ=0.000000D+00 E= 6.915183D+00 Symmetry=a2 + MO Center= -7.8D-17, -2.9D-17, 6.7D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.275097 2 O f -2 87 -0.936055 2 O f -2 + 41 -0.837409 1 C f -2 74 0.719911 2 O d -2 + 23 -0.470322 1 C d -2 28 -0.376649 1 C d -2 + 34 0.316202 1 C f -2 103 0.224041 3 H px + 126 -0.224041 4 H px 100 -0.217614 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.947845D+00 Symmetry=a1 + MO Center= 2.8D-18, 1.1D-14, 5.4D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.145137 2 O s 11 -1.532136 1 C pz + 84 1.226318 2 O f 2 51 1.213936 2 O s + 27 -0.940052 1 C d 2 60 -0.906092 2 O pz + 4 -0.889663 1 C s 91 -0.845571 2 O f 2 + 94 -0.672330 3 H s 117 -0.672330 4 H s + + Vector 129 Occ=0.000000D+00 E= 7.088621D+00 Symmetry=b1 + MO Center= -6.6D-18, -4.3D-15, 5.6D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.306572 2 O f 1 58 1.101434 2 O px + 77 0.713017 2 O d 1 90 -0.703678 2 O f 1 + 26 0.613239 1 C d 1 37 -0.530565 1 C f 1 + 12 -0.489495 1 C px 21 -0.422120 1 C d 1 + 55 -0.374182 2 O px 44 0.307514 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 7.190399D+00 Symmetry=a2 + MO Center= 2.3D-18, 4.6D-15, 6.3D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.221788 2 O d -2 69 -0.975328 2 O d -2 + 41 0.419623 1 C f -2 28 -0.358895 1 C d -2 + 103 0.299128 3 H px 126 -0.299128 4 H px + 87 0.267007 2 O f -2 100 0.207743 3 H px + 123 -0.207743 4 H px 74 0.197745 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 7.205477D+00 Symmetry=a1 + MO Center= 5.4D-18, -6.0D-16, 6.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.024732 2 O s 11 -1.928534 1 C pz + 51 1.587424 2 O s 60 -1.565913 2 O pz + 94 -1.122591 3 H s 117 -1.122591 4 H s + 68 -1.045349 2 O d 2 57 -1.006717 2 O pz + 25 -0.988345 1 C d 0 5 -0.974395 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.411203D+00 Symmetry=a1 + MO Center= -7.3D-19, 6.3D-15, 5.6D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.656645 1 C s 14 -3.046791 1 C pz + 50 3.017573 2 O s 11 -2.686204 1 C pz + 95 -2.327001 3 H s 118 -2.327001 4 H s + 94 -2.045813 3 H s 117 -2.045813 4 H s + 51 1.858848 2 O s 57 -1.556260 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.525186D+00 Symmetry=b1 + MO Center= 3.6D-18, -6.6D-16, 6.6D-01, r^2= 5.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.984456 2 O px 72 1.691064 2 O d 1 + 26 1.623362 1 C d 1 9 -1.354335 1 C px + 67 -1.278341 2 O d 1 55 0.645480 2 O px + 12 -0.587793 1 C px 77 0.589604 2 O d 1 + 90 -0.556576 2 O f 1 44 0.499139 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.687215D+00 Symmetry=b2 + MO Center= -1.7D-17, -1.3D-15, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.741707 2 O d -1 35 1.726702 1 C f -1 + 59 -1.603435 2 O py 56 -1.529275 2 O py + 10 1.506158 1 C py 81 -1.224406 2 O f -1 + 42 1.188191 1 C f -1 13 1.144624 1 C py + 101 0.818757 3 H py 124 0.818757 4 H py + + Vector 135 Occ=0.000000D+00 E= 7.724232D+00 Symmetry=a1 + MO Center= -1.8D-18, -1.7D-14, 6.2D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.912791 2 O s 60 -2.686023 2 O pz + 11 -2.413270 1 C pz 71 1.602082 2 O d 0 + 4 -1.378326 1 C s 66 -1.240512 2 O d 0 + 51 1.162926 2 O s 94 -1.024980 3 H s + 117 -1.024980 4 H s 3 -0.920208 1 C s + + Vector 136 Occ=0.000000D+00 E= 7.770230D+00 Symmetry=b2 + MO Center= -3.0D-18, 1.6D-14, 5.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.389028 1 C py 95 -3.366981 3 H s + 118 3.366981 4 H s 59 -3.267823 2 O py + 24 2.355047 1 C d -1 10 1.994951 1 C py + 70 1.380552 2 O d -1 75 1.235477 2 O d -1 + 65 -1.221718 2 O d -1 105 -0.895392 3 H pz + + Vector 137 Occ=0.000000D+00 E= 1.491939D+01 Symmetry=a1 + MO Center= -4.6D-19, 5.3D-16, 3.8D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.627599 1 C s 48 -7.145459 2 O s + 47 -4.494679 2 O s 25 3.789894 1 C d 0 + 57 3.103035 2 O pz 49 2.501797 2 O s + 94 -2.491639 3 H s 117 -2.491639 4 H s + 2 1.967821 1 C s 3 -1.930762 1 C s + + Vector 138 Occ=0.000000D+00 E= 1.642803D+01 Symmetry=a1 + MO Center= 6.5D-19, 1.3D-13, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.748736 1 C s 2 14.782127 1 C s + 1 8.028249 1 C s 94 -6.280772 3 H s + 117 -6.280772 4 H s 95 -6.141758 3 H s + 118 -6.141758 4 H s 60 5.410086 2 O pz + 50 -5.219039 2 O s 101 3.117462 3 H py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13860232 + + moments of inertia (a.u.) + ------------------ + 52.862334133979 0.000000000000 0.000000000000 + 0.000000000000 46.574047797659 0.000000000000 + 0.000000000000 0.000000000000 6.288286336320 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -1.129823 -0.564911 -0.564911 0.000000 + + 2 2 0 0 -8.749095 -4.374548 -4.374548 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -8.481766 -7.360614 -7.360614 6.239463 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -8.981876 -18.467258 -18.467258 27.952640 + + + Task times cpu: 6.5s wall: 6.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + formaldehyde n to pi-star excitation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1 54 + a2 17 + b1 29 + b2 38 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 138 + number of shells: 46 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-08 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + movecs_read: failing reading from ./form_ground.mos + Duplicating RHF/ROHF vectors for UHF + + Loading old vectors from job with title : + +formaldehyde n to pi-star excitation + + + Swapping beta orbitals 11 8 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 a1 10 b2 + 11 b1 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26210476 + Stack Space remaining (MW): 26.21 26213140 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -113.6114664265 -1.45D+02 1.34D-03 1.31D-01 7.9 + 1.49D-02 1.14D-01 + d= 0,ls=0.0,diis 2 -113.7347681274 -1.23D-01 5.45D-04 7.38D-02 8.9 + 2.08D-03 9.99D-02 + d= 0,ls=0.0,diis 3 -113.7799885918 -4.52D-02 4.91D-04 9.35D-03 9.9 + 2.46D-03 1.59D-02 + d= 0,ls=0.0,diis 4 -113.8052077177 -2.52D-02 3.07D-04 1.65D-03 11.0 + 1.44D-03 5.90D-03 + d= 0,ls=0.0,diis 5 -113.8159580251 -1.08D-02 1.93D-04 8.89D-04 12.0 + 5.14D-04 9.73D-04 + d= 0,ls=0.0,diis 6 -113.8185307589 -2.57D-03 1.22D-04 1.92D-04 13.0 + 1.87D-04 1.99D-04 + d= 0,ls=0.0,diis 7 -113.8189953446 -4.65D-04 3.05D-05 1.18D-05 14.0 + 4.62D-05 1.77D-05 + d= 0,ls=0.0,diis 8 -113.8190188744 -2.35D-05 1.11D-05 2.05D-06 15.0 + 1.49D-05 2.27D-06 + d= 0,ls=0.0,diis 9 -113.8190222917 -3.42D-06 4.67D-06 1.91D-07 16.1 + 6.68D-06 3.44D-07 + d= 0,ls=0.0,diis 10 -113.8190227258 -4.34D-07 6.68D-07 5.30D-09 17.1 + 1.70D-06 8.38D-09 + d= 0,ls=0.0,diis 11 -113.8190227389 -1.31D-08 2.46D-07 6.22D-10 18.1 + 3.38D-07 9.64D-10 + d= 0,ls=0.0,diis 12 -113.8190227406 -1.71D-09 1.90D-07 1.76D-10 19.1 + 1.83D-07 1.09D-10 + d= 0,ls=0.0,diis 13 -113.8190227408 -2.79D-10 3.31D-08 9.13D-12 20.2 + 5.21D-08 2.41D-11 + d= 0,ls=0.0,diis 14 -113.8190227409 -2.90D-11 1.86D-08 2.59D-12 21.2 + 1.94D-08 2.17D-12 + d= 0,ls=0.0,diis 15 -113.8190227409 -4.35D-12 4.18D-09 1.81D-13 22.2 + 1.03D-08 6.01D-13 + d= 0,ls=0.0,diis 16 -113.8190227409 -2.27D-13 1.29D-09 7.78D-15 23.2 + 2.17D-09 1.46D-14 + + + Total DFT energy = -113.819022740872 + One electron energy = -216.980462212304 + Coulomb energy = 86.049522865094 + Exchange-Corr. energy = -14.163893206327 + Nuclear repulsion energy = 31.275809812664 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 16.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 5.0 5.0 + a2 0.0 0.0 + b1 1.0 2.0 + b2 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-2.065021D+01 Symmetry=a1 + MO Center= 8.9D-30, -2.4D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.974181 2 O s 49 0.044775 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.125393D+01 Symmetry=a1 + MO Center= -1.2D-35, 2.8D-21, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979914 1 C s 3 0.041207 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.488482D+00 Symmetry=a1 + MO Center= -1.6D-16, 2.9D-16, 4.2D-01, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.510350 2 O s 50 0.277576 2 O s + 2 0.190030 1 C s 49 0.133852 2 O s + 4 0.127877 1 C s 57 -0.100756 2 O pz + 8 0.090493 1 C pz 54 -0.072580 2 O pz + 95 -0.061835 3 H s 118 -0.061835 4 H s + + Vector 4 Occ=1.000000D+00 E=-8.455674D-01 Symmetry=a1 + MO Center= 3.2D-16, -2.2D-15, -2.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.380421 1 C s 4 0.268638 1 C s + 50 -0.243110 2 O s 48 -0.221436 2 O s + 57 -0.209065 2 O pz 54 -0.172196 2 O pz + 93 0.098197 3 H s 94 0.098478 3 H s + 116 0.098197 4 H s 117 0.098478 4 H s + + Vector 5 Occ=1.000000D+00 E=-7.593180D-01 Symmetry=b2 + MO Center= -9.3D-18, 4.9D-15, 2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.398496 2 O py 53 0.309177 2 O py + 59 0.260637 2 O py 10 0.184237 1 C py + 7 0.143949 1 C py 94 0.076840 3 H s + 117 -0.076840 4 H s 93 0.068484 3 H s + 116 -0.068484 4 H s 95 0.050523 3 H s + + Vector 6 Occ=1.000000D+00 E=-6.860771D-01 Symmetry=a1 + MO Center= 2.8D-15, 4.1D-15, -2.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.333110 2 O pz 54 0.267356 2 O pz + 11 -0.213682 1 C pz 8 -0.199664 1 C pz + 60 0.192133 2 O pz 4 0.167454 1 C s + 50 0.148820 2 O s 94 0.124622 3 H s + 117 0.124622 4 H s 48 0.103878 2 O s + + Vector 7 Occ=1.000000D+00 E=-5.924300D-01 Symmetry=b1 + MO Center= -3.7D-15, 1.5D-17, 5.1D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.430893 2 O px 52 0.333400 2 O px + 58 0.295448 2 O px 9 0.122009 1 C px + 6 0.102356 1 C px 12 0.046356 1 C px + 26 -0.032892 1 C d 1 72 0.029809 2 O d 1 + 61 0.026801 2 O px + + Vector 8 Occ=1.000000D+00 E=-5.220654D-01 Symmetry=b2 + MO Center= 8.7D-17, -6.4D-15, -4.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.291036 2 O py 13 -0.247226 1 C py + 10 -0.226874 1 C py 53 0.225339 2 O py + 59 0.213135 2 O py 94 -0.209399 3 H s + 117 0.209399 4 H s 7 -0.170172 1 C py + 93 -0.144533 3 H s 116 0.144533 4 H s + + Vector 9 Occ=0.000000D+00 E= 3.108586D-02 Symmetry=a1 + MO Center= 2.2D-14, -9.4D-14, -1.9D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.568740 1 C s 4 2.896126 1 C s + 96 -1.749005 3 H s 119 -1.749005 4 H s + 95 -1.663525 3 H s 118 -1.663525 4 H s + 51 -1.177887 2 O s 14 -0.466181 1 C pz + 63 0.366212 2 O pz 17 -0.356152 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.389149D-02 Symmetry=b2 + MO Center= -5.0D-30, 4.0D-14, -2.0D+00, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 5.253527 3 H s 119 -5.253527 4 H s + 16 -2.581307 1 C py 95 1.767476 3 H s + 118 -1.767476 4 H s 13 -1.431636 1 C py + 62 0.522082 2 O py 105 0.402880 3 H pz + 128 -0.402880 4 H pz 104 -0.324222 3 H py + + Vector 11 Occ=0.000000D+00 E= 1.755428D-01 Symmetry=b1 + MO Center= -2.3D-15, 6.2D-17, 2.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.192700 2 O px 103 -0.846933 3 H px + 126 -0.846933 4 H px 31 0.581207 1 C d 1 + 58 0.432072 2 O px 15 0.276732 1 C px + 9 -0.237961 1 C px 77 0.205037 2 O d 1 + 26 0.189180 1 C d 1 6 -0.169597 1 C px + + Vector 12 Occ=0.000000D+00 E= 7.348854D-02 Symmetry=a1 + MO Center= 2.9D-16, 6.5D-17, 2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.378757 2 O s 5 -2.123851 1 C s + 17 -1.937638 1 C pz 14 -1.695639 1 C pz + 95 -1.194076 3 H s 118 -1.194076 4 H s + 50 0.976842 2 O s 30 -0.630895 1 C d 0 + 63 -0.562809 2 O pz 4 -0.404121 1 C s + + Vector 13 Occ=0.000000D+00 E= 7.359646D-02 Symmetry=b1 + MO Center= -2.0D-14, -2.9D-17, -1.0D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.538782 1 C px 61 -0.640794 2 O px + 12 0.246292 1 C px 103 -0.195809 3 H px + 126 -0.195809 4 H px 55 -0.085327 2 O px + 9 0.080575 1 C px 52 -0.064543 2 O px + 26 0.048896 1 C d 1 6 0.040858 1 C px + + Vector 14 Occ=0.000000D+00 E= 1.427568D-01 Symmetry=a1 + MO Center= 2.3D-16, 1.9D-14, -1.7D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.224557 1 C s 4 7.702491 1 C s + 95 -4.643281 3 H s 118 -4.643281 4 H s + 51 -3.925165 2 O s 96 -2.392547 3 H s + 119 -2.392547 4 H s 63 1.188356 2 O pz + 17 -0.984932 1 C pz 14 -0.937193 1 C pz + + Vector 15 Occ=0.000000D+00 E= 1.310427D-01 Symmetry=b2 + MO Center= -2.8D-29, -1.5D-13, -4.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 6.010285 3 H s 118 -6.010285 4 H s + 96 5.911896 3 H s 119 -5.911896 4 H s + 16 -4.907195 1 C py 13 -3.811897 1 C py + 29 1.235345 1 C d -1 104 -0.872368 3 H py + 127 -0.872368 4 H py 105 0.499014 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.683411D-01 Symmetry=a1 + MO Center= -2.2D-15, -1.7D-13, 1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.972871 2 O s 63 -2.909842 2 O pz + 14 -2.190470 1 C pz 95 -2.154961 3 H s + 118 -2.154961 4 H s 4 1.628322 1 C s + 5 -1.316770 1 C s 104 1.285726 3 H py + 127 -1.285726 4 H py 30 0.807543 1 C d 0 + + Vector 17 Occ=0.000000D+00 E= 1.927412D-01 Symmetry=b2 + MO Center= -7.0D-28, 2.0D-13, -2.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -4.349628 3 H s 119 4.349628 4 H s + 16 4.323584 1 C py 62 -3.474454 2 O py + 29 2.169068 1 C d -1 105 -1.103874 3 H pz + 128 1.103874 4 H pz 59 -0.888327 2 O py + 13 0.803474 1 C py 95 0.757814 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.054034D-01 Symmetry=b1 + MO Center= 3.3D-15, -2.2D-17, 2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.660157 2 O px 15 -1.727925 1 C px + 31 0.805138 1 C d 1 12 -0.715307 1 C px + 77 0.365910 2 O d 1 58 0.167139 2 O px + 55 -0.154590 2 O px 26 0.151324 1 C d 1 + 52 -0.124390 2 O px 6 0.099232 1 C px + + Vector 19 Occ=0.000000D+00 E= 2.296654D-01 Symmetry=a1 + MO Center= 2.4D-15, -9.6D-13, -7.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.969418 1 C s 51 -2.119341 2 O s + 104 1.573015 3 H py 127 -1.573015 4 H py + 30 1.219174 1 C d 0 63 1.160134 2 O pz + 50 -1.092829 2 O s 94 -0.694869 3 H s + 117 -0.694869 4 H s 5 -0.614317 1 C s + + Vector 20 Occ=0.000000D+00 E= 2.679668D-01 Symmetry=a2 + MO Center= -5.0D-17, 4.6D-16, -1.2D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.734730 3 H px 126 -1.734730 4 H px + 28 -0.530026 1 C d -2 23 -0.304277 1 C d -2 + 111 -0.219446 3 H d -2 134 -0.219446 4 H d -2 + 41 0.160282 1 C f -2 100 0.150496 3 H px + 123 -0.150496 4 H px 114 -0.120561 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 2.534925D-01 Symmetry=a1 + MO Center= 2.3D-16, -1.5D-13, -2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.887190 2 O s 14 -4.026163 1 C pz + 17 -2.323443 1 C pz 5 -2.295254 1 C s + 95 -1.773740 3 H s 118 -1.773740 4 H s + 50 1.596847 2 O s 4 -1.287595 1 C s + 30 -1.206430 1 C d 0 60 -0.619162 2 O pz + + Vector 22 Occ=0.000000D+00 E= 2.817660D-01 Symmetry=b2 + MO Center= -4.0D-28, 6.9D-13, -6.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.839022 3 H s 118 -5.839022 4 H s + 16 3.800660 1 C py 13 -3.147852 1 C py + 62 -2.911053 2 O py 104 -2.559994 3 H py + 127 -2.559994 4 H py 105 2.389647 3 H pz + 128 -2.389647 4 H pz 96 -2.347344 3 H s + + Vector 23 Occ=0.000000D+00 E= 3.466125D-01 Symmetry=b1 + MO Center= 3.1D-15, 7.9D-13, -1.0D+00, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.343299 1 C px 103 -2.765703 3 H px + 126 -2.765703 4 H px 15 1.163763 1 C px + 31 0.917087 1 C d 1 58 -0.455342 2 O px + 9 0.427999 1 C px 61 -0.413783 2 O px + 111 0.307504 3 H d -2 134 -0.307504 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 3.379633D-01 Symmetry=b2 + MO Center= -1.6D-15, -2.2D-11, -7.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.424087 1 C py 13 4.150702 1 C py + 96 -3.712050 3 H s 119 3.712050 4 H s + 95 -3.284464 3 H s 118 3.284464 4 H s + 104 -1.823820 3 H py 127 -1.823820 4 H py + 105 -1.538056 3 H pz 128 1.538056 4 H pz + + Vector 25 Occ=0.000000D+00 E= 3.369883D-01 Symmetry=a1 + MO Center= -3.2D-16, 2.3D-11, -2.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 13.207273 2 O s 5 -6.707238 1 C s + 95 -5.666804 3 H s 118 -5.666804 4 H s + 105 -4.664232 3 H pz 128 -4.664232 4 H pz + 63 -4.028133 2 O pz 30 -3.749432 1 C d 0 + 4 3.242646 1 C s 32 -2.796145 1 C d 2 + + Vector 26 Occ=0.000000D+00 E= 3.667488D-01 Symmetry=a1 + MO Center= 5.4D-15, -3.5D-14, -6.7D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.423966 1 C s 4 6.660545 1 C s + 51 -5.741404 2 O s 95 -3.988909 3 H s + 118 -3.988909 4 H s 32 -2.208980 1 C d 2 + 50 -1.750003 2 O s 94 -1.428596 3 H s + 117 -1.428596 4 H s 60 1.199533 2 O pz + + Vector 27 Occ=0.000000D+00 E= 4.013740D-01 Symmetry=a1 + MO Center= -1.0D-14, -1.1D-13, -1.2D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 22.242312 1 C s 95 -12.479393 3 H s + 118 -12.479393 4 H s 5 7.697186 1 C s + 14 -4.776303 1 C pz 104 3.637520 3 H py + 127 -3.637520 4 H py 105 -2.321354 3 H pz + 128 -2.321354 4 H pz 94 -2.055396 3 H s + + Vector 28 Occ=0.000000D+00 E= 3.902732D-01 Symmetry=a2 + MO Center= 1.6D-14, -2.0D-12, -4.8D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.572889 1 C d -2 103 -3.465381 3 H px + 126 3.465381 4 H px 23 0.247916 1 C d -2 + 111 0.245694 3 H d -2 134 0.245694 4 H d -2 + 114 0.225276 3 H d 1 137 -0.225276 4 H d 1 + 100 -0.198824 3 H px 123 0.198824 4 H px + + Vector 29 Occ=0.000000D+00 E= 4.007926D-01 Symmetry=b2 + MO Center= -1.7D-14, 6.8D-13, -8.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 27.171880 3 H s 118 -27.171880 4 H s + 13 -16.750994 1 C py 104 -7.783661 3 H py + 127 -7.783661 4 H py 29 4.202368 1 C d -1 + 105 2.573019 3 H pz 128 -2.573019 4 H pz + 96 2.001379 3 H s 119 -2.001379 4 H s + + Vector 30 Occ=0.000000D+00 E= 4.242481D-01 Symmetry=b1 + MO Center= -8.1D-16, 1.3D-12, -3.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.950264 1 C d 1 61 2.102612 2 O px + 58 1.977366 2 O px 103 -1.175044 3 H px + 126 -1.175044 4 H px 77 0.683152 2 O d 1 + 12 -0.626222 1 C px 15 -0.526352 1 C px + 26 0.500939 1 C d 1 44 0.317389 1 C f 1 + + Vector 31 Occ=0.000000D+00 E= 4.870287D-01 Symmetry=a1 + MO Center= -1.6D-15, -1.3D-11, -9.4D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.758589 1 C s 30 -5.888534 1 C d 0 + 95 -5.848463 3 H s 118 -5.848463 4 H s + 105 -5.120578 3 H pz 128 -5.120578 4 H pz + 14 3.745046 1 C pz 32 -3.545085 1 C d 2 + 5 2.909302 1 C s 60 2.421402 2 O pz + + Vector 32 Occ=0.000000D+00 E= 4.845893D-01 Symmetry=b2 + MO Center= 1.4D-15, 1.2D-11, -7.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.592238 1 C py 29 4.435660 1 C d -1 + 95 -3.505484 3 H s 105 -3.510334 3 H pz + 118 3.505484 4 H s 128 3.510334 4 H pz + 59 -2.299332 2 O py 62 -2.010289 2 O py + 96 -1.855203 3 H s 119 1.855203 4 H s + + Vector 33 Occ=0.000000D+00 E= 6.104052D-01 Symmetry=b1 + MO Center= 4.4D-16, -4.2D-15, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.718692 1 C px 58 -1.713173 2 O px + 103 -1.699786 3 H px 126 -1.699786 4 H px + 77 -1.277792 2 O d 1 61 -1.054171 2 O px + 26 -0.531951 1 C d 1 15 0.396932 1 C px + 44 -0.374245 1 C f 1 100 -0.343425 3 H px + + Vector 34 Occ=0.000000D+00 E= 5.722269D-01 Symmetry=a1 + MO Center= 9.1D-17, 1.2D-13, -4.9D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.051920 2 O s 14 -7.328835 1 C pz + 95 -5.917564 3 H s 118 -5.917564 4 H s + 50 5.870140 2 O s 30 -5.074858 1 C d 0 + 4 -3.333314 1 C s 105 -2.294923 3 H pz + 128 -2.294923 4 H pz 32 -2.220186 1 C d 2 + + Vector 35 Occ=0.000000D+00 E= 7.198813D-01 Symmetry=a1 + MO Center= -1.2D-15, -5.0D-13, 3.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.868647 2 O s 5 -3.444641 1 C s + 30 -2.051941 1 C d 0 63 -1.948397 2 O pz + 14 -1.918048 1 C pz 50 1.828032 2 O s + 105 -1.664534 3 H pz 128 -1.664534 4 H pz + 95 -1.532872 3 H s 118 -1.532872 4 H s + + Vector 36 Occ=0.000000D+00 E= 6.696298D-01 Symmetry=b2 + MO Center= -2.4D-16, 1.8D-11, -2.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 10.540863 1 C py 95 -10.338653 3 H s + 118 10.338653 4 H s 59 -3.962504 2 O py + 16 3.338791 1 C py 62 -2.764119 2 O py + 96 -2.524692 3 H s 119 2.524692 4 H s + 75 2.368451 2 O d -1 104 2.195356 3 H py + + Vector 37 Occ=0.000000D+00 E= 6.728629D-01 Symmetry=a1 + MO Center= 6.4D-16, -1.9D-11, -2.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.736571 1 C s 95 -6.536841 3 H s + 118 -6.536841 4 H s 14 -4.868840 1 C pz + 51 4.743427 2 O s 30 -4.517250 1 C d 0 + 105 -2.781914 3 H pz 128 -2.781914 4 H pz + 32 -2.481718 1 C d 2 94 -2.074998 3 H s + + Vector 38 Occ=0.000000D+00 E= 7.686491D-01 Symmetry=b2 + MO Center= -7.6D-17, 8.1D-13, -5.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -27.877572 3 H s 118 27.877572 4 H s + 13 25.836087 1 C py 104 4.563724 3 H py + 127 4.563724 4 H py 29 -3.931033 1 C d -1 + 105 -3.830600 3 H pz 128 3.830600 4 H pz + 16 2.727836 1 C py 94 -2.504248 3 H s + + Vector 39 Occ=0.000000D+00 E= 8.208254D-01 Symmetry=a2 + MO Center= 7.4D-16, 1.0D-13, 1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.276933 1 C d -2 74 -1.618244 2 O d -2 + 103 -1.048899 3 H px 126 1.048899 4 H px + 23 -0.647218 1 C d -2 41 0.640706 1 C f -2 + 111 -0.565084 3 H d -2 134 -0.565084 4 H d -2 + 100 0.271695 3 H px 123 -0.271695 4 H px + + Vector 40 Occ=0.000000D+00 E= 8.288885D-01 Symmetry=b1 + MO Center= 2.5D-15, 6.3D-13, 7.4D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.452134 2 O px 77 1.378113 2 O d 1 + 31 1.268427 1 C d 1 103 -0.858529 3 H px + 126 -0.858529 4 H px 12 0.754258 1 C px + 15 -0.512195 1 C px 111 0.508288 3 H d -2 + 134 -0.508288 4 H d -2 9 -0.492072 1 C px + + Vector 41 Occ=0.000000D+00 E= 8.731853D-01 Symmetry=a1 + MO Center= 2.1D-15, 9.0D-13, -8.4D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 33.246039 1 C s 95 -13.852526 3 H s + 118 -13.852526 4 H s 5 10.107803 1 C s + 14 -7.132819 1 C pz 51 -4.907016 2 O s + 50 -4.768094 2 O s 94 -4.597247 3 H s + 117 -4.597247 4 H s 60 4.028590 2 O pz + + Vector 42 Occ=0.000000D+00 E= 8.231652D-01 Symmetry=a1 + MO Center= -5.5D-15, -2.4D-13, 2.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.721808 1 C s 51 -5.399289 2 O s + 30 3.322593 1 C d 0 50 -3.172568 2 O s + 32 3.107568 1 C d 2 104 2.539009 3 H py + 127 -2.539009 4 H py 5 1.700898 1 C s + 78 -1.532245 2 O d 2 105 1.386216 3 H pz + + Vector 43 Occ=0.000000D+00 E= 8.662890D-01 Symmetry=a2 + MO Center= 3.3D-15, -5.4D-13, -8.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.481515 3 H px 126 -2.481515 4 H px + 28 -1.817509 1 C d -2 23 -1.285547 1 C d -2 + 111 -0.907312 3 H d -2 134 -0.907312 4 H d -2 + 74 0.783893 2 O d -2 114 -0.484726 3 H d 1 + 137 0.484726 4 H d 1 41 0.391161 1 C f -2 + + Vector 44 Occ=0.000000D+00 E= 8.777503D-01 Symmetry=b2 + MO Center= -3.1D-15, 1.4D-12, -1.6D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 3.130040 3 H s 118 -3.130040 4 H s + 13 -2.313304 1 C py 75 1.468398 2 O d -1 + 24 1.410642 1 C d -1 105 1.077072 3 H pz + 128 -1.077072 4 H pz 16 -0.911748 1 C py + 94 0.866101 3 H s 117 -0.866101 4 H s + + Vector 45 Occ=0.000000D+00 E= 9.302806D-01 Symmetry=b2 + MO Center= -3.8D-16, 7.0D-12, -1.1D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 21.566868 3 H s 118 -21.566868 4 H s + 13 -17.674726 1 C py 104 -6.126523 3 H py + 127 -6.126523 4 H py 59 3.691107 2 O py + 94 3.226723 3 H s 117 -3.226723 4 H s + 29 2.431221 1 C d -1 42 -2.324676 1 C f -1 + + Vector 46 Occ=0.000000D+00 E= 9.522880D-01 Symmetry=b1 + MO Center= -1.1D-16, -4.3D-13, -1.2D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.523206 1 C px 103 -1.802825 3 H px + 126 -1.802825 4 H px 26 1.177541 1 C d 1 + 111 0.856865 3 H d -2 134 -0.856865 4 H d -2 + 58 0.763954 2 O px 114 0.737159 3 H d 1 + 137 0.737159 4 H d 1 15 0.723720 1 C px + + Vector 47 Occ=0.000000D+00 E= 9.393728D-01 Symmetry=a1 + MO Center= 7.6D-16, -8.2D-12, -7.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 21.448212 1 C s 95 -10.853282 3 H s + 118 -10.853282 4 H s 51 6.107723 2 O s + 94 -4.840894 3 H s 117 -4.840894 4 H s + 14 -4.767288 1 C pz 105 -3.299139 3 H pz + 128 -3.299139 4 H pz 104 2.509154 3 H py + + Vector 48 Occ=0.000000D+00 E= 9.865387D-01 Symmetry=b1 + MO Center= 1.6D-15, 6.8D-13, -5.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.911138 1 C px 77 -1.516368 2 O d 1 + 58 -1.437508 2 O px 31 1.199345 1 C d 1 + 114 -1.061477 3 H d 1 137 -1.061477 4 H d 1 + 103 -0.785303 3 H px 126 -0.785303 4 H px + 44 -0.687567 1 C f 1 26 -0.529912 1 C d 1 + + Vector 49 Occ=0.000000D+00 E= 1.029703D+00 Symmetry=a1 + MO Center= -5.5D-16, 2.7D-11, -4.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.054285 1 C s 14 5.729702 1 C pz + 51 -4.870742 2 O s 50 -4.691797 2 O s + 5 3.341947 1 C s 95 -2.478335 3 H s + 118 -2.478335 4 H s 94 -1.782601 3 H s + 117 -1.782601 4 H s 105 -1.697497 3 H pz + + Vector 50 Occ=0.000000D+00 E= 1.033888D+00 Symmetry=a2 + MO Center= -9.3D-14, -8.4D-13, -9.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.690434 1 C d -2 103 -1.686316 3 H px + 126 1.686316 4 H px 114 1.064552 3 H d 1 + 137 -1.064552 4 H d 1 100 -0.463768 3 H px + 123 0.463768 4 H px 23 0.396203 1 C d -2 + 41 -0.340964 1 C f -2 74 0.305099 2 O d -2 + + Vector 51 Occ=0.000000D+00 E= 1.032443D+00 Symmetry=b2 + MO Center= 9.4D-14, -3.4D-11, -1.2D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 4.970438 3 H s 118 -4.970438 4 H s + 59 -3.256677 2 O py 104 -2.710895 3 H py + 127 -2.710895 4 H py 10 -2.562663 1 C py + 94 2.388352 3 H s 117 -2.388352 4 H s + 24 2.001538 1 C d -1 112 -1.485334 3 H d -1 + + Vector 52 Occ=0.000000D+00 E= 1.009201D+00 Symmetry=a1 + MO Center= -1.1D-15, -2.5D-13, -2.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -6.167318 2 O s 4 6.130332 1 C s + 50 -5.038429 2 O s 14 4.402338 1 C pz + 60 4.002148 2 O pz 5 2.572564 1 C s + 25 1.529065 1 C d 0 30 -1.454918 1 C d 0 + 63 1.458028 2 O pz 11 1.249222 1 C pz + + Vector 53 Occ=0.000000D+00 E= 1.075793D+00 Symmetry=a1 + MO Center= 1.4D-15, 7.0D-12, -8.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.101197 1 C s 94 -3.799877 3 H s + 117 -3.799877 4 H s 95 -3.491912 3 H s + 118 -3.491912 4 H s 50 -2.321533 2 O s + 27 -1.452624 1 C d 2 14 -1.326990 1 C pz + 115 -1.325166 3 H d 2 138 -1.325166 4 H d 2 + + Vector 54 Occ=0.000000D+00 E= 1.077990D+00 Symmetry=b1 + MO Center= -1.3D-16, 1.9D-13, -1.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.303515 2 O px 31 2.160204 1 C d 1 + 77 1.503368 2 O d 1 26 1.174008 1 C d 1 + 12 -1.033972 1 C px 44 1.022687 1 C f 1 + 103 -0.943658 3 H px 126 -0.943658 4 H px + 61 0.879154 2 O px 55 -0.537136 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.124555D+00 Symmetry=a2 + MO Center= 1.7D-15, 3.4D-14, -9.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.294009 3 H d -2 134 1.294009 4 H d -2 + 100 -0.906044 3 H px 123 0.906044 4 H px + 41 -0.882598 1 C f -2 103 -0.694978 3 H px + 126 0.694978 4 H px 74 0.606267 2 O d -2 + 114 -0.143399 3 H d 1 137 0.143399 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.076167D+00 Symmetry=b2 + MO Center= -1.3D-15, -7.4D-15, -4.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.336850 3 H s 118 -5.336850 4 H s + 29 4.790411 1 C d -1 13 -3.237124 1 C py + 59 -2.125392 2 O py 105 -1.937140 3 H pz + 128 1.937140 4 H pz 94 1.856028 3 H s + 117 -1.856028 4 H s 24 1.118320 1 C d -1 + + Vector 57 Occ=0.000000D+00 E= 1.274710D+00 Symmetry=b1 + MO Center= 5.1D-16, 1.9D-13, -6.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.759910 1 C px 9 1.263510 1 C px + 58 -1.176405 2 O px 77 -0.868874 2 O d 1 + 46 -0.818104 1 C f 3 111 0.654105 3 H d -2 + 134 -0.654105 4 H d -2 26 -0.600750 1 C d 1 + 103 -0.549620 3 H px 126 -0.549620 4 H px + + Vector 58 Occ=0.000000D+00 E= 1.271027D+00 Symmetry=a1 + MO Center= -3.7D-16, -9.1D-13, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.378263 1 C d 0 95 4.321582 3 H s + 118 4.321582 4 H s 60 -4.267297 2 O pz + 11 -3.384166 1 C pz 105 3.341138 3 H pz + 128 3.341138 4 H pz 94 -2.874773 3 H s + 117 -2.874773 4 H s 32 2.770834 1 C d 2 + + Vector 59 Occ=0.000000D+00 E= 1.273160D+00 Symmetry=b2 + MO Center= 1.2D-16, -7.3D-14, -1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 13.770208 1 C py 95 -11.141710 3 H s + 118 11.141710 4 H s 59 -7.362369 2 O py + 75 3.509018 2 O d -1 24 2.463647 1 C d -1 + 105 -2.159857 3 H pz 128 2.159857 4 H pz + 104 1.980267 3 H py 127 1.980267 4 H py + + Vector 60 Occ=0.000000D+00 E= 1.387117D+00 Symmetry=a1 + MO Center= -4.7D-17, 2.2D-14, -7.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.315744 1 C s 50 -3.836587 2 O s + 51 -3.035699 2 O s 5 2.726940 1 C s + 95 -1.396624 3 H s 118 -1.396624 4 H s + 60 1.323008 2 O pz 94 -1.152698 3 H s + 117 -1.152698 4 H s 43 1.104301 1 C f 0 + + Vector 61 Occ=0.000000D+00 E= 1.429704D+00 Symmetry=b1 + MO Center= 1.3D-16, -2.7D-14, -5.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.942003 1 C px 58 -3.567295 2 O px + 77 -1.891243 2 O d 1 26 -1.750112 1 C d 1 + 9 1.533168 1 C px 46 1.253309 1 C f 3 + 61 -0.972118 2 O px 100 -0.959690 3 H px + 123 -0.959690 4 H px 103 -0.929645 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.447446D+00 Symmetry=a1 + MO Center= 1.6D-17, -2.9D-13, -2.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.845287 2 O s 14 -5.495552 1 C pz + 51 5.404019 2 O s 95 -4.041163 3 H s + 118 -4.041163 4 H s 60 -2.719553 2 O pz + 4 -2.424880 1 C s 43 -1.965482 1 C f 0 + 11 -1.900765 1 C pz 63 -1.443663 2 O pz + + Vector 63 Occ=0.000000D+00 E= 1.479397D+00 Symmetry=b2 + MO Center= 1.2D-15, -7.0D-14, -4.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 10.424562 1 C py 95 -10.150419 3 H s + 118 10.150419 4 H s 59 -4.868923 2 O py + 104 2.816313 3 H py 127 2.816313 4 H py + 75 2.153449 2 O d -1 105 -1.408729 3 H pz + 128 1.408729 4 H pz 40 -1.317217 1 C f -3 + + Vector 64 Occ=0.000000D+00 E= 1.519681D+00 Symmetry=a2 + MO Center= -2.5D-15, 4.3D-15, -5.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.245652 1 C f -2 28 1.684150 1 C d -2 + 74 -1.586991 2 O d -2 103 -1.576684 3 H px + 126 1.576684 4 H px 114 1.076299 3 H d 1 + 137 -1.076299 4 H d 1 23 0.817049 1 C d -2 + 100 0.390627 3 H px 123 -0.390627 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.588019D+00 Symmetry=b2 + MO Center= 9.0D-16, 1.8D-11, -5.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 24.930873 1 C py 95 -24.391887 3 H s + 118 24.391887 4 H s 94 -5.885342 3 H s + 117 5.885342 4 H s 104 4.115787 3 H py + 127 4.115787 4 H py 105 -3.468650 3 H pz + 128 3.468650 4 H pz 29 -3.132350 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.598709D+00 Symmetry=a1 + MO Center= 3.8D-17, -1.7D-11, -4.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.038672 1 C s 14 -10.864844 1 C pz + 95 -9.052451 3 H s 118 -9.052451 4 H s + 51 4.877907 2 O s 30 -3.846780 1 C d 0 + 60 3.493685 2 O pz 50 3.296020 2 O s + 94 -3.107689 3 H s 117 -3.107689 4 H s + + Vector 67 Occ=0.000000D+00 E= 1.651282D+00 Symmetry=b1 + MO Center= -1.4D-18, -2.5D-15, -6.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.221152 1 C px 44 -1.996813 1 C f 1 + 111 1.192899 3 H d -2 134 -1.192899 4 H d -2 + 31 1.184436 1 C d 1 26 1.172407 1 C d 1 + 103 -1.174127 3 H px 126 -1.174127 4 H px + 114 -0.727264 3 H d 1 137 -0.727264 4 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.737436D+00 Symmetry=a1 + MO Center= 2.6D-16, 9.2D-14, -5.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 35.898458 1 C s 95 -9.888333 3 H s + 118 -9.888333 4 H s 50 -9.436512 2 O s + 94 -9.079755 3 H s 117 -9.079755 4 H s + 5 5.916748 1 C s 27 -4.531900 1 C d 2 + 51 -4.483432 2 O s 60 3.283160 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.707161D+00 Symmetry=b2 + MO Center= 4.3D-17, -9.0D-14, -5.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.694506 3 H s 118 -5.694506 4 H s + 13 -5.051931 1 C py 24 3.458816 1 C d -1 + 94 3.232791 3 H s 117 -3.232791 4 H s + 29 2.805925 1 C d -1 59 -1.262849 2 O py + 104 -1.216481 3 H py 127 -1.216481 4 H py + + Vector 70 Occ=0.000000D+00 E= 1.849046D+00 Symmetry=b1 + MO Center= 3.3D-18, 7.7D-13, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.883673 1 C d 1 58 2.890110 2 O px + 100 -1.968849 3 H px 123 -1.968849 4 H px + 77 1.653462 2 O d 1 44 1.321643 1 C f 1 + 46 1.258045 1 C f 3 103 -1.048794 3 H px + 126 -1.048794 4 H px 114 0.926337 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.966523D+00 Symmetry=b2 + MO Center= 3.1D-16, 9.7D-13, -7.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.474017 3 H s 117 -7.474017 4 H s + 95 7.236869 3 H s 118 -7.236869 4 H s + 10 -6.292124 1 C py 24 5.609087 1 C d -1 + 101 -4.994024 3 H py 124 -4.994024 4 H py + 104 -2.772900 3 H py 127 -2.772900 4 H py + + Vector 72 Occ=0.000000D+00 E= 2.034050D+00 Symmetry=a2 + MO Center= -1.7D-16, -8.2D-13, -9.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.646861 1 C d -2 100 -3.430457 3 H px + 123 3.430457 4 H px 41 -2.335030 1 C f -2 + 111 1.382440 3 H d -2 134 1.382440 4 H d -2 + 103 -1.367533 3 H px 126 1.367533 4 H px + 28 0.697467 1 C d -2 114 0.563002 3 H d 1 + + Vector 73 Occ=0.000000D+00 E= 2.036389D+00 Symmetry=a1 + MO Center= 6.4D-17, 1.6D-12, -6.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.034971 2 O s 50 5.667070 2 O s + 25 -3.839522 1 C d 0 30 -3.812116 1 C d 0 + 94 -3.411097 3 H s 117 -3.411097 4 H s + 105 -2.677010 3 H pz 128 -2.677010 4 H pz + 5 -2.598547 1 C s 27 -2.564953 1 C d 2 + + Vector 74 Occ=0.000000D+00 E= 2.102825D+00 Symmetry=a1 + MO Center= -2.3D-17, -2.2D-12, -6.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.573629 1 C s 95 -7.615898 3 H s + 118 -7.615898 4 H s 94 -5.196817 3 H s + 117 -5.196817 4 H s 50 4.954384 2 O s + 11 -4.164377 1 C pz 14 -4.079387 1 C pz + 51 3.113982 2 O s 60 -2.768270 2 O pz + + Vector 75 Occ=0.000000D+00 E= 2.175781D+00 Symmetry=b2 + MO Center= -3.8D-16, -3.9D-13, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.678131 1 C py 95 -13.894374 3 H s + 118 13.894374 4 H s 59 -7.109981 2 O py + 42 5.934854 1 C f -1 102 4.226167 3 H pz + 125 -4.226167 4 H pz 104 3.117527 3 H py + 127 3.117527 4 H py 75 2.431464 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.247716D+00 Symmetry=b1 + MO Center= 9.6D-17, -4.9D-14, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.088884 2 O f 3 46 -0.981661 1 C f 3 + 100 0.551657 3 H px 123 0.551657 4 H px + 77 -0.539225 2 O d 1 9 0.391568 1 C px + 58 -0.367155 2 O px 72 0.340578 2 O d 1 + 90 0.270774 2 O f 1 12 -0.265038 1 C px + + Vector 77 Occ=0.000000D+00 E= 2.278879D+00 Symmetry=b2 + MO Center= -9.0D-15, 1.4D-12, 1.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.468669 1 C f -1 59 -3.388646 2 O py + 13 2.882829 1 C py 102 2.545571 3 H pz + 125 -2.545571 4 H pz 95 -1.769006 3 H s + 118 1.769006 4 H s 40 1.618190 1 C f -3 + 101 1.278373 3 H py 124 1.278373 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.295292D+00 Symmetry=a1 + MO Center= -2.3D-17, -1.4D-12, 2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.846963 1 C s 94 -3.148835 3 H s + 117 -3.148835 4 H s 60 -2.894738 2 O pz + 11 -2.498372 1 C pz 95 -2.193147 3 H s + 118 -2.193147 4 H s 51 2.020301 2 O s + 50 1.864490 2 O s 27 -1.805958 1 C d 2 + + Vector 79 Occ=0.000000D+00 E= 2.272278D+00 Symmetry=a2 + MO Center= 8.8D-15, 3.9D-14, 6.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.266813 2 O d -2 28 0.976267 1 C d -2 + 74 -0.925465 2 O d -2 103 -0.704886 3 H px + 126 0.704886 4 H px 41 -0.360288 1 C f -2 + 87 0.356941 2 O f -2 114 -0.143213 3 H d 1 + 137 0.143213 4 H d 1 34 0.114424 1 C f -2 + + Vector 80 Occ=0.000000D+00 E= 2.474200D+00 Symmetry=b1 + MO Center= -3.3D-17, 4.2D-15, 7.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.180133 1 C px 44 1.078191 1 C f 1 + 90 1.004952 2 O f 1 12 0.970312 1 C px + 46 0.911721 1 C f 3 26 0.903092 1 C d 1 + 100 -0.899875 3 H px 123 -0.899875 4 H px + 72 0.831977 2 O d 1 77 -0.822619 2 O d 1 + + Vector 81 Occ=0.000000D+00 E= 2.463538D+00 Symmetry=a1 + MO Center= -3.1D-17, 4.5D-13, 9.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.306772 2 O s 14 -4.732174 1 C pz + 4 -4.253855 1 C s 51 4.245256 2 O s + 25 -2.244217 1 C d 0 5 -1.584376 1 C s + 76 -1.551665 2 O d 0 30 -1.520446 1 C d 0 + 95 -1.447602 3 H s 118 -1.447602 4 H s + + Vector 82 Occ=0.000000D+00 E= 2.508707D+00 Symmetry=b2 + MO Center= 6.5D-19, -6.6D-13, 5.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.626273 3 H s 117 4.626273 4 H s + 95 -4.522390 3 H s 118 4.522390 4 H s + 10 4.264552 1 C py 24 -2.727468 1 C d -1 + 13 2.613029 1 C py 29 -2.624412 1 C d -1 + 59 2.138216 2 O py 42 -2.124037 1 C f -1 + + Vector 83 Occ=0.000000D+00 E= 2.580076D+00 Symmetry=a1 + MO Center= -3.8D-18, -6.0D-14, 2.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.815993 1 C s 95 -2.568157 3 H s + 118 -2.568157 4 H s 94 -2.216377 3 H s + 117 -2.216377 4 H s 25 1.777887 1 C d 0 + 50 -1.583668 2 O s 43 1.277159 1 C f 0 + 91 -1.088044 2 O f 2 32 -1.075473 1 C d 2 + + Vector 84 Occ=0.000000D+00 E= 2.730294D+00 Symmetry=b1 + MO Center= -3.8D-19, -2.2D-14, 7.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.683368 2 O px 26 3.399369 1 C d 1 + 77 1.713834 2 O d 1 90 -1.329992 2 O f 1 + 72 1.195986 2 O d 1 100 -1.172141 3 H px + 123 -1.172141 4 H px 46 0.777577 1 C f 3 + 31 0.750949 1 C d 1 103 -0.658569 3 H px + + Vector 85 Occ=0.000000D+00 E= 2.747410D+00 Symmetry=a2 + MO Center= 3.8D-17, -8.2D-15, 4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.910779 1 C f -2 87 1.675117 2 O f -2 + 23 1.404066 1 C d -2 74 -1.410076 2 O d -2 + 28 0.827202 1 C d -2 103 -0.623512 3 H px + 126 0.623512 4 H px 114 0.605319 3 H d 1 + 137 -0.605319 4 H d 1 69 -0.462310 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.805113D+00 Symmetry=a1 + MO Center= 2.4D-18, -1.6D-13, -2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.956986 1 C pz 50 -4.877881 2 O s + 14 4.536190 1 C pz 60 4.042553 2 O pz + 51 -3.908096 2 O s 94 3.458618 3 H s + 117 3.458618 4 H s 95 1.665492 3 H s + 118 1.665492 4 H s 101 -1.630487 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.883811D+00 Symmetry=b2 + MO Center= 1.4D-16, -1.0D-14, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.701607 1 C d -1 94 5.426346 3 H s + 117 -5.426346 4 H s 59 -5.037652 2 O py + 95 3.457872 3 H s 118 -3.457872 4 H s + 29 2.896735 1 C d -1 75 2.413599 2 O d -1 + 101 -1.815202 3 H py 124 -1.815202 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.870296D+00 Symmetry=a1 + MO Center= 1.4D-17, 2.5D-14, 3.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 8.251616 2 O s 11 -6.543561 1 C pz + 60 -6.263151 2 O pz 51 4.539757 2 O s + 94 -4.113441 3 H s 117 -4.113441 4 H s + 27 -3.022018 1 C d 2 25 -2.891497 1 C d 0 + 14 -2.869831 1 C pz 76 2.224271 2 O d 0 + + Vector 89 Occ=0.000000D+00 E= 3.061302D+00 Symmetry=b2 + MO Center= -1.6D-15, 1.8D-13, -5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.845621 1 C py 95 -4.659320 3 H s + 118 4.659320 4 H s 59 -3.311342 2 O py + 10 2.914746 1 C py 24 2.626702 1 C d -1 + 75 1.390559 2 O d -1 104 1.350092 3 H py + 127 1.350092 4 H py 105 -1.327814 3 H pz + + Vector 90 Occ=0.000000D+00 E= 3.131888D+00 Symmetry=b1 + MO Center= 1.8D-18, 1.7D-14, -3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.429550 2 O px 9 -4.026307 1 C px + 12 -3.388108 1 C px 26 2.262302 1 C d 1 + 77 2.132370 2 O d 1 6 1.164849 1 C px + 44 0.959594 1 C f 1 72 0.914663 2 O d 1 + 90 -0.911067 2 O f 1 31 0.771843 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 3.168127D+00 Symmetry=a1 + MO Center= -3.6D-18, 2.7D-14, -7.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.676455 1 C s 60 3.386987 2 O pz + 50 -2.524067 2 O s 95 -2.463114 3 H s + 118 -2.463114 4 H s 11 2.417507 1 C pz + 43 -1.603186 1 C f 0 30 -1.515309 1 C d 0 + 2 1.435830 1 C s 5 1.341444 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.250109D+00 Symmetry=a2 + MO Center= -2.1D-15, -2.6D-14, -7.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.142800 1 C d -2 18 -0.897033 1 C d -2 + 28 -0.392783 1 C d -2 41 -0.343595 1 C f -2 + 97 -0.291012 3 H px 120 0.291012 4 H px + 106 0.237114 3 H d -2 129 0.237114 4 H d -2 + 34 0.232717 1 C f -2 100 -0.214777 3 H px + + Vector 93 Occ=0.000000D+00 E= 3.462788D+00 Symmetry=b1 + MO Center= 2.1D-17, 3.3D-14, -6.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.753663 1 C f 3 12 0.716233 1 C px + 9 0.603442 1 C px 100 -0.601948 3 H px + 123 -0.601948 4 H px 21 0.451472 1 C d 1 + 111 0.425828 3 H d -2 134 -0.425828 4 H d -2 + 90 -0.414984 2 O f 1 37 -0.409864 1 C f 1 + + Vector 94 Occ=0.000000D+00 E= 3.486128D+00 Symmetry=a1 + MO Center= -4.0D-17, -2.9D-14, -5.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.802513 1 C s 11 -2.464987 1 C pz + 94 -1.924868 3 H s 117 -1.924868 4 H s + 14 -1.778064 1 C pz 50 1.584202 2 O s + 60 -1.481666 2 O pz 95 -1.365775 3 H s + 118 -1.365775 4 H s 51 1.094827 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.576305D+00 Symmetry=b1 + MO Center= -1.0D-20, -1.5D-13, -7.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.663683 1 C d 1 37 0.732294 1 C f 1 + 58 0.703871 2 O px 39 0.645129 1 C f 3 + 21 -0.524457 1 C d 1 44 -0.509741 1 C f 1 + 100 -0.491314 3 H px 123 -0.491314 4 H px + 77 0.466266 2 O d 1 46 -0.408695 1 C f 3 + + Vector 96 Occ=0.000000D+00 E= 3.582119D+00 Symmetry=b2 + MO Center= 3.1D-17, -7.4D-14, -6.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.951669 1 C py 95 -5.926898 3 H s + 118 5.926898 4 H s 94 -4.013564 3 H s + 117 4.013564 4 H s 10 3.045427 1 C py + 24 -3.052929 1 C d -1 29 -1.689026 1 C d -1 + 59 1.391226 2 O py 102 -1.268652 3 H pz + + Vector 97 Occ=0.000000D+00 E= 3.656469D+00 Symmetry=a2 + MO Center= 9.6D-17, 1.4D-13, -6.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.371662 1 C d -2 34 -0.960278 1 C f -2 + 100 -0.914728 3 H px 123 0.914728 4 H px + 111 0.551682 3 H d -2 134 0.551682 4 H d -2 + 18 -0.484361 1 C d -2 109 0.406963 3 H d 1 + 132 -0.406963 4 H d 1 103 -0.249119 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.706029D+00 Symmetry=a1 + MO Center= 1.8D-18, 1.1D-12, -7.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 16.984600 1 C s 95 -5.709302 3 H s + 118 -5.709302 4 H s 94 -4.152490 3 H s + 117 -4.152490 4 H s 14 -3.890520 1 C pz + 27 -3.034306 1 C d 2 50 -2.908793 2 O s + 60 2.733138 2 O pz 5 2.077038 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.732460D+00 Symmetry=b2 + MO Center= 3.3D-15, -1.3D-12, -6.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.502986 1 C py 95 -15.494300 3 H s + 118 15.494300 4 H s 94 -7.382522 3 H s + 117 7.382522 4 H s 10 7.017606 1 C py + 59 -3.689473 2 O py 104 3.330566 3 H py + 127 3.330566 4 H py 101 2.712146 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.921888D+00 Symmetry=a1 + MO Center= -4.4D-18, -9.0D-13, -7.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.073382 1 C s 94 -2.905957 3 H s + 117 -2.905957 4 H s 27 -1.831844 1 C d 2 + 50 -1.769498 2 O s 3 -1.071082 1 C s + 95 -0.945678 3 H s 118 -0.945678 4 H s + 43 0.925906 1 C f 0 45 0.920341 1 C f 2 + + Vector 101 Occ=0.000000D+00 E= 3.953541D+00 Symmetry=b2 + MO Center= 1.0D-16, 1.4D-12, -5.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.434725 1 C py 10 -4.068318 1 C py + 95 -3.820890 3 H s 118 3.820890 4 H s + 59 -3.755158 2 O py 94 2.891705 3 H s + 117 -2.891705 4 H s 24 2.355280 1 C d -1 + 101 -2.237746 3 H py 124 -2.237746 4 H py + + Vector 102 Occ=0.000000D+00 E= 4.069144D+00 Symmetry=b1 + MO Center= 6.1D-23, -1.4D-14, 2.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.534618 1 C px 21 -0.939948 1 C d 1 + 44 0.861611 1 C f 1 55 0.831815 2 O px + 90 0.772800 2 O f 1 37 -0.706151 1 C f 1 + 52 -0.701308 2 O px 72 -0.702659 2 O d 1 + 58 -0.582473 2 O px 100 -0.467551 3 H px + + Vector 103 Occ=0.000000D+00 E= 4.127962D+00 Symmetry=b2 + MO Center= 1.0D-15, 1.6D-12, -6.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.762185 1 C py 94 -7.189399 3 H s + 117 7.189399 4 H s 95 -6.428791 3 H s + 118 6.428791 4 H s 13 5.260094 1 C py + 24 -4.052314 1 C d -1 101 3.110433 3 H py + 124 3.110433 4 H py 104 1.905621 3 H py + + Vector 104 Occ=0.000000D+00 E= 4.167667D+00 Symmetry=a1 + MO Center= 1.9D-18, -2.0D-12, -5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.023410 1 C s 11 -3.837402 1 C pz + 94 -3.377155 3 H s 117 -3.377155 4 H s + 95 -2.313120 3 H s 118 -2.313120 4 H s + 14 -1.927098 1 C pz 60 -1.397280 2 O pz + 101 1.326207 3 H py 124 -1.326207 4 H py + + Vector 105 Occ=0.000000D+00 E= 4.178786D+00 Symmetry=a2 + MO Center= -8.7D-16, -6.7D-14, -7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.996046 3 H px 123 -0.996046 4 H px + 23 -0.856860 1 C d -2 34 0.741253 1 C f -2 + 103 0.561093 3 H px 109 0.560047 3 H d 1 + 126 -0.561093 4 H px 132 -0.560047 4 H d 1 + 87 0.520642 2 O f -2 41 0.483071 1 C f -2 + + Vector 106 Occ=0.000000D+00 E= 4.210584D+00 Symmetry=b2 + MO Center= -3.9D-17, 6.8D-13, -6.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.302911 1 C py 94 -3.794646 3 H s + 117 3.794646 4 H s 101 2.353407 3 H py + 124 2.353407 4 H py 24 -2.317815 1 C d -1 + 102 -1.548019 3 H pz 125 1.548019 4 H pz + 13 -1.011957 1 C py 42 -1.015573 1 C f -1 + + Vector 107 Occ=0.000000D+00 E= 4.253497D+00 Symmetry=a1 + MO Center= 6.4D-18, -4.7D-13, -9.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.449485 1 C pz 50 -4.124985 2 O s + 25 3.254555 1 C d 0 51 -3.149562 2 O s + 4 2.875345 1 C s 30 2.832715 1 C d 0 + 60 -2.815543 2 O pz 95 2.375345 3 H s + 118 2.375345 4 H s 76 1.833300 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.383455D+00 Symmetry=b1 + MO Center= 1.2D-20, 1.2D-13, -8.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.805817 1 C px 26 0.773889 1 C d 1 + 31 0.758238 1 C d 1 37 0.682685 1 C f 1 + 100 -0.625437 3 H px 123 -0.625437 4 H px + 58 0.620097 2 O px 109 0.588915 3 H d 1 + 132 0.588915 4 H d 1 103 -0.550093 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.584943D+00 Symmetry=a1 + MO Center= -1.2D-19, 7.7D-15, -6.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.505060 1 C pz 50 -2.669311 2 O s + 11 1.853095 1 C pz 51 -1.752784 2 O s + 95 1.320371 3 H s 118 1.320371 4 H s + 57 1.190727 2 O pz 30 0.913310 1 C d 0 + 76 0.898426 2 O d 0 36 0.869808 1 C f 0 + + Vector 110 Occ=0.000000D+00 E= 4.663237D+00 Symmetry=b1 + MO Center= 8.8D-19, 2.3D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -2.038967 3 H px 123 -2.038967 4 H px + 9 1.867595 1 C px 12 1.727147 1 C px + 26 1.151702 1 C d 1 46 1.065317 1 C f 3 + 97 0.903636 3 H px 120 0.903636 4 H px + 103 -0.588761 3 H px 126 -0.588761 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.698504D+00 Symmetry=a2 + MO Center= 6.1D-18, -2.4D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.510590 3 H px 123 -2.510590 4 H px + 23 -2.264652 1 C d -2 41 1.188606 1 C f -2 + 97 -0.875121 3 H px 120 0.875121 4 H px + 111 -0.651684 3 H d -2 134 -0.651684 4 H d -2 + 106 -0.500185 3 H d -2 129 -0.500185 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.774550D+00 Symmetry=a1 + MO Center= -3.5D-19, -1.4D-14, -8.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 4.750790 2 O s 4 -4.091576 1 C s + 25 -3.991099 1 C d 0 11 -2.459012 1 C pz + 51 2.372569 2 O s 102 -2.212034 3 H pz + 125 -2.212034 4 H pz 27 -1.756615 1 C d 2 + 5 -1.718406 1 C s 60 -1.655995 2 O pz + + Vector 113 Occ=0.000000D+00 E= 5.048781D+00 Symmetry=b1 + MO Center= -6.7D-21, 2.0D-14, -5.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.457054 1 C px 55 -1.168380 2 O px + 58 -1.061929 2 O px 72 -0.919614 2 O d 1 + 26 -0.860235 1 C d 1 37 -0.863249 1 C f 1 + 39 0.835067 1 C f 3 77 -0.734778 2 O d 1 + 106 0.685031 3 H d -2 129 -0.685031 4 H d -2 + + Vector 114 Occ=0.000000D+00 E= 4.988118D+00 Symmetry=b2 + MO Center= 2.1D-17, -1.8D-14, -1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.490161 1 C py 95 -3.031065 3 H s + 118 3.031065 4 H s 13 2.913377 1 C py + 94 -2.201312 3 H s 117 2.201312 4 H s + 59 -2.130643 2 O py 42 1.921017 1 C f -1 + 101 1.720121 3 H py 124 1.720121 4 H py + + Vector 115 Occ=0.000000D+00 E= 5.101255D+00 Symmetry=b2 + MO Center= 1.9D-18, 7.4D-13, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.917975 3 H pz 125 -3.917975 4 H pz + 42 3.404711 1 C f -1 10 -2.941643 1 C py + 24 -1.858814 1 C d -1 59 -1.630959 2 O py + 13 1.467925 1 C py 101 1.318273 3 H py + 124 1.318273 4 H py 95 -1.152077 3 H s + + Vector 116 Occ=0.000000D+00 E= 5.160681D+00 Symmetry=b1 + MO Center= 2.1D-19, 8.8D-14, -1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.034482 1 C d 1 58 1.540583 2 O px + 55 1.480070 2 O px 72 1.113282 2 O d 1 + 77 0.930166 2 O d 1 90 -0.833984 2 O f 1 + 37 0.823572 1 C f 1 9 -0.803961 1 C px + 100 -0.768523 3 H px 123 -0.768523 4 H px + + Vector 117 Occ=0.000000D+00 E= 5.290454D+00 Symmetry=a2 + MO Center= 7.1D-17, -9.0D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.114213 1 C f -2 106 -0.819839 3 H d -2 + 129 -0.819839 4 H d -2 18 -0.760334 1 C d -2 + 97 0.519020 3 H px 120 -0.519020 4 H px + 103 -0.407761 3 H px 126 0.407761 4 H px + 87 0.358235 2 O f -2 28 0.351287 1 C d -2 + + Vector 118 Occ=0.000000D+00 E= 5.296568D+00 Symmetry=a1 + MO Center= 1.5D-18, -5.1D-13, -9.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.247063 1 C d 0 102 1.897678 3 H pz + 125 1.897678 4 H pz 27 1.726270 1 C d 2 + 11 -1.218943 1 C pz 14 -1.200361 1 C pz + 101 0.794065 3 H py 124 -0.794065 4 H py + 50 -0.769322 2 O s 4 -0.694201 1 C s + + Vector 119 Occ=0.000000D+00 E= 5.338649D+00 Symmetry=b2 + MO Center= 1.9D-17, -1.5D-13, -9.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.470639 3 H s 118 -2.470639 4 H s + 101 -2.250871 3 H py 124 -2.250871 4 H py + 94 1.459675 3 H s 117 -1.459675 4 H s + 13 -1.403421 1 C py 42 -1.360949 1 C f -1 + 59 1.043115 2 O py 10 -0.906187 1 C py + + Vector 120 Occ=0.000000D+00 E= 5.400042D+00 Symmetry=a1 + MO Center= 8.4D-19, -1.4D-13, -5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.014524 1 C s 95 -2.068961 3 H s + 118 -2.068961 4 H s 11 -2.042263 1 C pz + 50 1.933053 2 O s 57 -1.387158 2 O pz + 14 -1.291085 1 C pz 3 -1.001913 1 C s + 94 -0.980601 3 H s 117 -0.980601 4 H s + + Vector 121 Occ=0.000000D+00 E= 5.895198D+00 Symmetry=a1 + MO Center= -4.2D-18, 1.8D-13, -6.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.578447 2 O s 11 -5.267902 1 C pz + 51 3.008652 2 O s 60 -2.847496 2 O pz + 94 -2.837772 3 H s 117 -2.837772 4 H s + 95 -2.722231 3 H s 118 -2.722231 4 H s + 14 -2.575981 1 C pz 101 2.271989 3 H py + + Vector 122 Occ=0.000000D+00 E= 6.096575D+00 Symmetry=b2 + MO Center= -2.7D-18, 5.8D-13, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.182632 3 H s 117 -6.182632 4 H s + 10 -5.036429 1 C py 24 4.179703 1 C d -1 + 59 -3.630810 2 O py 102 2.778101 3 H pz + 125 -2.778101 4 H pz 95 2.319802 3 H s + 118 -2.319802 4 H s 101 -2.087763 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.216435D+00 Symmetry=a1 + MO Center= 1.9D-16, 2.6D-14, 8.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.112105 2 O s 11 -8.029098 1 C pz + 94 -5.079678 3 H s 117 -5.079678 4 H s + 60 -4.976565 2 O pz 51 4.628404 2 O s + 14 -4.169826 1 C pz 57 -2.726226 2 O pz + 95 -2.367169 3 H s 118 -2.367169 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.562175D+00 Symmetry=b2 + MO Center= 3.8D-18, -4.2D-13, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 9.493396 1 C py 94 -8.633529 3 H s + 117 8.633529 4 H s 95 -7.553311 3 H s + 118 7.553311 4 H s 13 6.885566 1 C py + 101 3.876138 3 H py 124 3.876138 4 H py + 24 -3.056829 1 C d -1 102 -1.915159 3 H pz + + Vector 125 Occ=0.000000D+00 E= 6.509335D+00 Symmetry=b1 + MO Center= 1.6D-19, -1.1D-15, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.216288 2 O f 3 92 -0.669366 2 O f 3 + 46 0.416426 1 C f 3 100 -0.350199 3 H px + 123 -0.350199 4 H px 26 0.254711 1 C d 1 + 12 0.228991 1 C px 9 0.193425 1 C px + 58 0.132872 2 O px 44 0.114784 1 C f 1 + + Vector 126 Occ=0.000000D+00 E= 6.488123D+00 Symmetry=b2 + MO Center= -1.1D-17, -2.6D-13, 1.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.611091 3 H s 118 6.611091 4 H s + 10 6.559540 1 C py 94 -6.188756 3 H s + 117 6.188756 4 H s 13 6.112976 1 C py + 101 2.432368 3 H py 124 2.432368 4 H py + 24 -2.212569 1 C d -1 104 1.544926 3 H py + + Vector 127 Occ=0.000000D+00 E= 6.845362D+00 Symmetry=a2 + MO Center= -1.8D-17, 1.7D-17, 6.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.273762 2 O f -2 87 -0.936313 2 O f -2 + 41 -0.844122 1 C f -2 74 0.725196 2 O d -2 + 23 -0.476324 1 C d -2 28 -0.378425 1 C d -2 + 34 0.332509 1 C f -2 103 0.224834 3 H px + 126 -0.224834 4 H px 100 -0.216837 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.878683D+00 Symmetry=a1 + MO Center= 1.9D-18, 2.3D-14, 5.4D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.317093 2 O s 84 1.237746 2 O f 2 + 4 -1.169848 1 C s 11 -0.888807 1 C pz + 91 -0.856705 2 O f 2 27 -0.815686 1 C d 2 + 51 0.782576 2 O s 78 0.578751 2 O d 2 + 60 -0.566813 2 O pz 45 -0.537422 1 C f 2 + + Vector 129 Occ=0.000000D+00 E= 7.068584D+00 Symmetry=b1 + MO Center= 1.2D-20, -1.0D-14, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.303514 2 O f 1 58 1.118958 2 O px + 77 0.716384 2 O d 1 90 -0.703963 2 O f 1 + 26 0.619879 1 C d 1 37 -0.539803 1 C f 1 + 12 -0.505924 1 C px 21 -0.429675 1 C d 1 + 55 -0.377842 2 O px 44 0.313846 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 7.090534D+00 Symmetry=a2 + MO Center= 6.6D-17, 1.2D-14, 6.2D-01, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.221466 2 O d -2 69 -0.983560 2 O d -2 + 41 0.429067 1 C f -2 28 -0.362425 1 C d -2 + 103 0.302379 3 H px 126 -0.302379 4 H px + 87 0.272860 2 O f -2 100 0.212527 3 H px + 123 -0.212527 4 H px 74 0.196659 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 7.116114D+00 Symmetry=a1 + MO Center= -1.1D-17, -2.5D-14, 6.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.058943 2 O s 11 -1.931861 1 C pz + 60 -1.785870 2 O pz 51 1.561115 2 O s + 68 -1.108468 2 O d 2 94 -1.070908 3 H s + 117 -1.070908 4 H s 5 -1.026224 1 C s + 25 -1.013942 1 C d 0 4 -0.939412 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.345997D+00 Symmetry=a1 + MO Center= 1.5D-18, 8.7D-15, 5.3D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.682872 1 C s 50 3.285159 2 O s + 14 -3.106523 1 C pz 11 -2.863561 1 C pz + 95 -2.426560 3 H s 118 -2.426560 4 H s + 94 -2.159780 3 H s 117 -2.159780 4 H s + 51 2.022278 2 O s 57 -1.670501 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.489595D+00 Symmetry=b1 + MO Center= -2.0D-16, 6.7D-16, 6.6D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.986604 2 O px 72 1.702736 2 O d 1 + 26 1.626234 1 C d 1 9 -1.367286 1 C px + 67 -1.276548 2 O d 1 55 0.654152 2 O px + 12 -0.590725 1 C px 77 0.587148 2 O d 1 + 90 -0.552261 2 O f 1 44 0.497776 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.610299D+00 Symmetry=b2 + MO Center= -3.9D-19, -8.5D-15, 5.3D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -2.638874 2 O py 13 2.599668 1 C py + 10 2.135386 1 C py 70 2.125518 2 O d -1 + 95 -1.922303 3 H s 118 1.922303 4 H s + 35 1.549589 1 C f -1 56 -1.520372 2 O py + 24 1.409920 1 C d -1 42 1.277679 1 C f -1 + + Vector 135 Occ=0.000000D+00 E= 7.662565D+00 Symmetry=a1 + MO Center= -1.5D-18, -5.3D-15, 6.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.973292 2 O s 60 -2.667532 2 O pz + 11 -2.505698 1 C pz 71 1.636441 2 O d 0 + 66 -1.226121 2 O d 0 51 1.212588 2 O s + 4 -1.106510 1 C s 14 -1.105209 1 C pz + 94 -1.108859 3 H s 117 -1.108859 4 H s + + Vector 136 Occ=0.000000D+00 E= 7.665845D+00 Symmetry=b2 + MO Center= 2.3D-18, 9.7D-15, 3.6D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.822221 1 C py 95 -2.984948 3 H s + 118 2.984948 4 H s 59 -2.547634 2 O py + 24 1.986808 1 C d -1 10 1.484097 1 C py + 75 1.132654 2 O d -1 65 -1.011188 2 O d -1 + 35 -0.968105 1 C f -1 81 0.810723 2 O f -1 + + Vector 137 Occ=0.000000D+00 E= 1.487341D+01 Symmetry=a1 + MO Center= -7.4D-20, -9.6D-15, 3.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.423432 1 C s 48 -7.175715 2 O s + 47 -4.511573 2 O s 25 3.811785 1 C d 0 + 57 3.096820 2 O pz 49 2.501212 2 O s + 94 -2.401221 3 H s 117 -2.401221 4 H s + 3 -1.916878 1 C s 95 -1.843463 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.648558D+01 Symmetry=a1 + MO Center= 2.6D-19, 2.8D-13, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.849066 1 C s 2 14.803165 1 C s + 1 8.042618 1 C s 94 -6.319857 3 H s + 117 -6.319857 4 H s 95 -6.167894 3 H s + 118 -6.167894 4 H s 60 5.375108 2 O pz + 50 -5.215724 2 O s 101 3.127499 3 H py + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-2.062177D+01 Symmetry=a1 + MO Center= -2.2D-30, 4.3D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.975555 2 O s 49 0.042777 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.127953D+01 Symmetry=a1 + MO Center= 1.4D-17, 1.1D-16, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978042 1 C s 3 0.044005 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.394856D+00 Symmetry=a1 + MO Center= 9.4D-17, -4.8D-16, 3.2D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.461917 2 O s 2 0.261105 1 C s + 50 0.253857 2 O s 4 0.129701 1 C s + 49 0.119449 2 O s 57 -0.107341 2 O pz + 8 0.098480 1 C pz 54 -0.080963 2 O pz + 11 0.070239 1 C pz 3 0.053879 1 C s + + Vector 4 Occ=1.000000D+00 E=-8.726763D-01 Symmetry=a1 + MO Center= 8.5D-16, -3.5D-16, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.405855 1 C s 4 0.314400 1 C s + 48 -0.258743 2 O s 50 -0.254828 2 O s + 57 -0.135471 2 O pz 54 -0.114034 2 O pz + 11 -0.089667 1 C pz 93 0.088018 3 H s + 116 0.088018 4 H s 3 0.086461 1 C s + + Vector 5 Occ=1.000000D+00 E=-6.162881D-01 Symmetry=b2 + MO Center= 2.2D-31, 1.6D-16, -6.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.358220 1 C py 13 0.261521 1 C py + 7 0.251352 1 C py 93 0.122582 3 H s + 116 -0.122582 4 H s 94 0.120955 3 H s + 117 -0.120955 4 H s 95 -0.119952 3 H s + 118 0.119952 4 H s 56 0.095760 2 O py + + Vector 6 Occ=1.000000D+00 E=-6.654524D-01 Symmetry=a1 + MO Center= -9.3D-30, -6.2D-18, 2.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.345856 2 O pz 54 0.281040 2 O pz + 11 -0.238142 1 C pz 50 0.211315 2 O s + 8 -0.208028 1 C pz 60 0.197577 2 O pz + 48 0.139579 2 O s 4 0.127410 1 C s + 14 -0.092707 1 C pz 94 0.087182 3 H s + + Vector 7 Occ=1.000000D+00 E=-6.617524D-01 Symmetry=b1 + MO Center= 6.9D-16, 3.0D-16, 3.6D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.398620 2 O px 52 0.313856 2 O px + 58 0.248879 2 O px 9 0.224462 1 C px + 6 0.169172 1 C px 12 0.092585 1 C px + + Vector 8 Occ=1.000000D+00 E=-2.987982D-01 Symmetry=b1 + MO Center= -2.6D-15, -1.5D-15, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.422033 1 C px 12 0.374299 1 C px + 6 0.289417 1 C px 55 -0.277157 2 O px + 58 -0.256201 2 O px 52 -0.216918 2 O px + 61 -0.090864 2 O px 15 0.077581 1 C px + 26 0.049646 1 C d 1 31 0.041816 1 C d 1 + + Vector 9 Occ=0.000000D+00 E= 3.010366D-02 Symmetry=a1 + MO Center= -1.3D-14, 2.2D-12, -1.9D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.440347 1 C s 4 2.848228 1 C s + 96 -1.715796 3 H s 119 -1.715796 4 H s + 95 -1.627856 3 H s 118 -1.627856 4 H s + 51 -1.145680 2 O s 14 -0.446875 1 C pz + 63 0.354988 2 O pz 104 0.343283 3 H py + + Vector 10 Occ=0.000000D+00 E= 5.414570D-02 Symmetry=b2 + MO Center= -1.1D-30, -3.0D-14, 2.4D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.930297 3 H s 119 -1.930297 4 H s + 16 -1.089673 1 C py 62 0.803493 2 O py + 59 0.460272 2 O py 13 -0.369441 1 C py + 56 0.283058 2 O py 29 -0.256773 1 C d -1 + 105 0.256657 3 H pz 128 -0.256657 4 H pz + + Vector 11 Occ=0.000000D+00 E= 4.221834D-02 Symmetry=b2 + MO Center= 3.0D-28, -2.2D-12, -1.9D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 4.845780 3 H s 119 -4.845780 4 H s + 16 -2.318618 1 C py 95 1.865371 3 H s + 118 -1.865371 4 H s 13 -1.373000 1 C py + 105 0.339398 3 H pz 128 -0.339398 4 H pz + 104 -0.308443 3 H py 127 -0.308443 4 H py + + Vector 12 Occ=0.000000D+00 E= 7.362719D-02 Symmetry=a1 + MO Center= -3.1D-15, -6.4D-14, 2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.330439 2 O s 5 -1.973970 1 C s + 17 -1.954205 1 C pz 14 -1.705818 1 C pz + 95 -1.234187 3 H s 118 -1.234187 4 H s + 50 0.966499 2 O s 30 -0.619217 1 C d 0 + 63 -0.543150 2 O pz 60 -0.392550 2 O pz + + Vector 13 Occ=0.000000D+00 E= 8.655360D-02 Symmetry=b1 + MO Center= 1.9D-14, -1.4D-14, -9.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.689937 1 C px 61 -0.570318 2 O px + 103 -0.334258 3 H px 126 -0.334258 4 H px + 12 0.117541 1 C px 58 0.108530 2 O px + 9 -0.087357 1 C px 6 -0.080924 1 C px + 26 0.062630 1 C d 1 46 0.032384 1 C f 3 + + Vector 14 Occ=0.000000D+00 E= 1.385647D-01 Symmetry=a1 + MO Center= 2.3D-15, 8.1D-13, -1.7D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 11.122963 1 C s 4 7.462331 1 C s + 95 -4.489651 3 H s 118 -4.489651 4 H s + 51 -3.955771 2 O s 96 -2.381534 3 H s + 119 -2.381534 4 H s 63 1.124122 2 O pz + 17 -0.914028 1 C pz 14 -0.903966 1 C pz + + Vector 15 Occ=0.000000D+00 E= 1.333611D-01 Symmetry=b2 + MO Center= 2.0D-15, -3.4D-13, -8.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 6.441417 3 H s 119 -6.441417 4 H s + 95 5.892041 3 H s 118 -5.892041 4 H s + 16 -5.403133 1 C py 13 -3.895477 1 C py + 29 1.039144 1 C d -1 104 -0.888606 3 H py + 127 -0.888606 4 H py 105 0.622909 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.683586D-01 Symmetry=a1 + MO Center= -6.0D-16, -2.6D-13, 1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.197840 2 O s 63 -2.967008 2 O pz + 14 -2.182364 1 C pz 95 -2.036326 3 H s + 118 -2.036326 4 H s 5 -1.712891 1 C s + 4 1.382554 1 C s 104 1.245674 3 H py + 127 -1.245674 4 H py 17 0.806629 1 C pz + + Vector 17 Occ=0.000000D+00 E= 2.153375D-01 Symmetry=b2 + MO Center= -1.2D-16, 1.5D-13, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.761808 1 C py 62 -3.707979 2 O py + 96 -3.560471 3 H s 119 3.560471 4 H s + 29 2.782434 1 C d -1 95 2.433098 3 H s + 118 -2.433098 4 H s 105 -0.955212 3 H pz + 128 0.955212 4 H pz 59 -0.885738 2 O py + + Vector 18 Occ=0.000000D+00 E= 1.957995D-01 Symmetry=b1 + MO Center= -3.2D-15, 1.1D-16, 1.1D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.879480 2 O px 15 -1.331546 1 C px + 31 1.003379 1 C d 1 12 -0.553066 1 C px + 103 -0.459160 3 H px 126 -0.459160 4 H px + 77 0.413579 2 O d 1 58 0.357224 2 O px + 26 0.231622 1 C d 1 9 -0.085426 1 C px + + Vector 19 Occ=0.000000D+00 E= 2.221596D-01 Symmetry=a1 + MO Center= 3.4D-16, 5.3D-14, -8.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.067023 1 C s 51 -2.128567 2 O s + 104 1.436329 3 H py 127 -1.436329 4 H py + 30 1.159048 1 C d 0 50 -1.139347 2 O s + 63 0.975401 2 O pz 94 -0.713936 3 H s + 117 -0.713936 4 H s 5 -0.371920 1 C s + + Vector 20 Occ=0.000000D+00 E= 2.595468D-01 Symmetry=a2 + MO Center= -2.4D-15, 9.0D-15, -1.2D+00, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.627390 3 H px 126 -1.627390 4 H px + 28 -0.432065 1 C d -2 23 -0.264793 1 C d -2 + 111 -0.208846 3 H d -2 134 -0.208846 4 H d -2 + 41 0.145224 1 C f -2 100 0.137625 3 H px + 123 -0.137625 4 H px 114 -0.113745 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 2.531858D-01 Symmetry=a1 + MO Center= -5.5D-16, 4.2D-15, -2.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.436276 2 O s 14 -4.013826 1 C pz + 17 -2.339921 1 C pz 5 -2.029361 1 C s + 95 -1.818649 3 H s 118 -1.818649 4 H s + 50 1.475295 2 O s 30 -1.103303 1 C d 0 + 4 -0.627983 1 C s 60 -0.559627 2 O pz + + Vector 22 Occ=0.000000D+00 E= 2.846917D-01 Symmetry=b2 + MO Center= 9.8D-16, -8.5D-15, -7.5D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 5.205377 3 H s 118 -5.205377 4 H s + 16 3.878057 1 C py 13 -2.788211 1 C py + 62 -2.674413 2 O py 104 -2.589104 3 H py + 127 -2.589104 4 H py 105 2.426646 3 H pz + 128 -2.426646 4 H pz 96 -2.410783 3 H s + + Vector 23 Occ=0.000000D+00 E= 3.105713D-01 Symmetry=b1 + MO Center= -1.0D-15, -1.6D-17, -1.2D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.493320 1 C px 103 -2.518228 3 H px + 126 -2.518228 4 H px 15 1.461628 1 C px + 61 -0.656568 2 O px 31 0.612853 1 C d 1 + 9 0.373939 1 C px 58 -0.280312 2 O px + 111 0.265724 3 H d -2 134 -0.265724 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 3.402433D-01 Symmetry=b2 + MO Center= 1.3D-15, -9.0D-12, -9.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.506327 1 C py 16 4.431043 1 C py + 96 -3.794434 3 H s 119 3.794434 4 H s + 95 -3.561963 3 H s 118 3.561963 4 H s + 105 -1.943189 3 H pz 128 1.943189 4 H pz + 104 -1.634477 3 H py 127 -1.634477 4 H py + + Vector 25 Occ=0.000000D+00 E= 3.351424D-01 Symmetry=a1 + MO Center= -5.2D-17, 8.5D-12, -9.7D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 12.772515 2 O s 95 -6.012931 3 H s + 118 -6.012931 4 H s 5 -5.529078 1 C s + 105 -4.487223 3 H pz 128 -4.487223 4 H pz + 63 -3.915035 2 O pz 30 -3.807084 1 C d 0 + 32 -3.110015 1 C d 2 4 3.052545 1 C s + + Vector 26 Occ=0.000000D+00 E= 3.626755D-01 Symmetry=a1 + MO Center= 4.0D-15, -7.8D-14, -8.2D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 10.739708 1 C s 51 -7.209688 2 O s + 4 6.730296 1 C s 95 -3.864639 3 H s + 118 -3.864639 4 H s 32 -1.847513 1 C d 2 + 50 -1.789225 2 O s 105 1.507610 3 H pz + 128 1.507610 4 H pz 60 1.314507 2 O pz + + Vector 27 Occ=0.000000D+00 E= 3.924829D-01 Symmetry=a1 + MO Center= -8.2D-17, 1.2D-12, -1.3D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 21.792085 1 C s 95 -12.222240 3 H s + 118 -12.222240 4 H s 5 7.126584 1 C s + 14 -4.401331 1 C pz 104 3.574365 3 H py + 127 -3.574365 4 H py 105 -2.570396 3 H pz + 128 -2.570396 4 H pz 94 -1.979107 3 H s + + Vector 28 Occ=0.000000D+00 E= 3.891036D-01 Symmetry=a2 + MO Center= 2.7D-14, -1.4D-12, -5.4D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.602403 1 C d -2 103 -3.536217 3 H px + 126 3.536217 4 H px 23 0.283953 1 C d -2 + 111 0.257368 3 H d -2 134 0.257368 4 H d -2 + 114 0.230413 3 H d 1 137 -0.230413 4 H d 1 + 100 -0.207473 3 H px 123 0.207473 4 H px + + Vector 29 Occ=0.000000D+00 E= 3.990721D-01 Symmetry=b2 + MO Center= -2.7D-14, 1.6D-12, -1.0D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 27.146932 3 H s 118 -27.146932 4 H s + 13 -16.916223 1 C py 104 -7.847100 3 H py + 127 -7.847100 4 H py 29 3.707734 1 C d -1 + 105 2.888291 3 H pz 128 -2.888291 4 H pz + 96 2.209693 3 H s 119 -2.209693 4 H s + + Vector 30 Occ=0.000000D+00 E= 4.149549D-01 Symmetry=b1 + MO Center= -2.0D-15, 1.5D-12, -3.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.976482 1 C d 1 61 2.036276 2 O px + 58 1.860762 2 O px 103 -1.383168 3 H px + 126 -1.383168 4 H px 77 0.625878 2 O d 1 + 26 0.508334 1 C d 1 15 -0.447343 1 C px + 44 0.286466 1 C f 1 12 -0.181220 1 C px + + Vector 31 Occ=0.000000D+00 E= 4.858116D-01 Symmetry=a1 + MO Center= -1.1D-15, 3.5D-13, -8.5D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.267081 1 C s 30 -5.628667 1 C d 0 + 95 -5.148677 3 H s 118 -5.148677 4 H s + 105 -4.921421 3 H pz 128 -4.921421 4 H pz + 14 4.239441 1 C pz 32 -3.413580 1 C d 2 + 5 2.827776 1 C s 60 2.456922 2 O pz + + Vector 32 Occ=0.000000D+00 E= 5.341994D-01 Symmetry=b2 + MO Center= -1.2D-15, -9.5D-13, -4.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.222382 1 C d -1 105 -2.983351 3 H pz + 128 2.983351 4 H pz 59 -2.541422 2 O py + 62 -2.052679 2 O py 13 1.735540 1 C py + 16 1.350461 1 C py 96 -1.317494 3 H s + 119 1.317494 4 H s 94 0.777340 3 H s + + Vector 33 Occ=0.000000D+00 E= 5.545640D-01 Symmetry=b1 + MO Center= 7.8D-16, -6.1D-14, -7.4D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.162698 1 C px 103 -2.017174 3 H px + 126 -2.017174 4 H px 58 -1.720811 2 O px + 77 -1.081505 2 O d 1 61 -0.987732 2 O px + 15 0.445616 1 C px 26 -0.432986 1 C d 1 + 44 -0.376508 1 C f 1 100 -0.340500 3 H px + + Vector 34 Occ=0.000000D+00 E= 5.687559D-01 Symmetry=a1 + MO Center= 2.9D-16, 1.7D-13, -6.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.383295 2 O s 14 -6.774781 1 C pz + 95 -5.840364 3 H s 118 -5.840364 4 H s + 50 5.705154 2 O s 30 -5.128442 1 C d 0 + 4 -3.019481 1 C s 105 -2.387160 3 H pz + 128 -2.387160 4 H pz 32 -2.094668 1 C d 2 + + Vector 35 Occ=0.000000D+00 E= 7.063731D-01 Symmetry=a1 + MO Center= 6.6D-16, -1.8D-13, 5.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.870387 2 O s 5 -3.134643 1 C s + 4 -2.206472 1 C s 14 -2.139817 1 C pz + 50 2.083536 2 O s 63 -2.068819 2 O pz + 30 -1.675992 1 C d 0 95 -1.381346 3 H s + 118 -1.381346 4 H s 105 -1.355902 3 H pz + + Vector 36 Occ=0.000000D+00 E= 6.862267D-01 Symmetry=b2 + MO Center= -9.2D-16, 8.6D-14, -3.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -13.161423 3 H s 118 13.161423 4 H s + 13 13.042357 1 C py 59 -4.192776 2 O py + 16 3.499648 1 C py 104 2.680122 3 H py + 127 2.680122 4 H py 62 -2.653964 2 O py + 96 -2.657164 3 H s 119 2.657164 4 H s + + Vector 37 Occ=0.000000D+00 E= 6.741040D-01 Symmetry=a1 + MO Center= 8.2D-17, -5.2D-14, -3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.011543 1 C s 95 -7.675293 3 H s + 118 -7.675293 4 H s 51 5.690389 2 O s + 14 -5.611092 1 C pz 30 -4.981207 1 C d 0 + 105 -3.143022 3 H pz 128 -3.143022 4 H pz + 32 -3.064180 1 C d 2 94 -2.475459 3 H s + + Vector 38 Occ=0.000000D+00 E= 7.713517D-01 Symmetry=b2 + MO Center= 1.7D-16, -9.4D-13, -5.8D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -27.637488 3 H s 118 27.637488 4 H s + 13 25.498649 1 C py 104 4.617429 3 H py + 127 4.617429 4 H py 105 -4.068347 3 H pz + 128 4.068347 4 H pz 29 -3.631435 1 C d -1 + 94 -2.576715 3 H s 117 2.576715 4 H s + + Vector 39 Occ=0.000000D+00 E= 8.191415D-01 Symmetry=a2 + MO Center= -5.4D-16, 2.2D-13, -3.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.714490 1 C d -2 74 -1.281826 2 O d -2 + 23 -1.019501 1 C d -2 111 -0.755171 3 H d -2 + 134 -0.755171 4 H d -2 41 0.705356 1 C f -2 + 103 -0.352232 3 H px 126 0.352232 4 H px + 100 0.316500 3 H px 123 -0.316500 4 H px + + Vector 40 Occ=0.000000D+00 E= 8.048662D-01 Symmetry=b1 + MO Center= -1.8D-15, 2.6D-13, 9.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.603810 2 O px 77 1.566826 2 O d 1 + 31 1.316056 1 C d 1 103 -0.695654 3 H px + 126 -0.695654 4 H px 15 -0.568698 1 C px + 26 0.536542 1 C d 1 9 -0.503458 1 C px + 58 0.448902 2 O px 111 0.441477 3 H d -2 + + Vector 41 Occ=0.000000D+00 E= 8.670020D-01 Symmetry=a1 + MO Center= -6.0D-16, -1.6D-13, -8.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 32.831888 1 C s 95 -14.338109 3 H s + 118 -14.338109 4 H s 5 10.045587 1 C s + 14 -7.284394 1 C pz 94 -4.678743 3 H s + 117 -4.678743 4 H s 50 -4.140626 2 O s + 51 -3.935227 2 O s 60 3.354125 2 O pz + + Vector 42 Occ=0.000000D+00 E= 8.320407D-01 Symmetry=a1 + MO Center= 8.0D-16, -6.6D-14, 1.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.649275 1 C s 51 -5.465708 2 O s + 50 -3.786881 2 O s 30 2.982688 1 C d 0 + 104 2.938270 3 H py 127 -2.938270 4 H py + 5 2.793300 1 C s 95 -2.699547 3 H s + 118 -2.699547 4 H s 32 2.650825 1 C d 2 + + Vector 43 Occ=0.000000D+00 E= 8.672159D-01 Symmetry=a2 + MO Center= -1.4D-15, -3.9D-13, -2.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.559958 3 H px 126 -2.559958 4 H px + 28 -2.318657 1 C d -2 74 1.293042 2 O d -2 + 23 -1.028143 1 C d -2 111 -0.626213 3 H d -2 + 134 -0.626213 4 H d -2 114 -0.420948 3 H d 1 + 137 0.420948 4 H d 1 100 0.142524 3 H px + + Vector 44 Occ=0.000000D+00 E= 8.834705D-01 Symmetry=b2 + MO Center= 2.5D-16, 1.2D-12, -1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 1.698011 2 O d -1 24 1.480914 1 C d -1 + 59 -1.318100 2 O py 16 -0.788807 1 C py + 94 0.691649 3 H s 101 -0.690506 3 H py + 117 -0.691649 4 H s 124 -0.690506 4 H py + 96 0.669588 3 H s 119 -0.669588 4 H s + + Vector 45 Occ=0.000000D+00 E= 9.330151D-01 Symmetry=b2 + MO Center= 5.1D-16, 1.1D-13, -9.9D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 20.640202 3 H s 118 -20.640202 4 H s + 13 -16.499614 1 C py 104 -6.010761 3 H py + 127 -6.010761 4 H py 59 3.326126 2 O py + 94 3.285311 3 H s 117 -3.285311 4 H s + 29 2.283422 1 C d -1 42 -2.244939 1 C f -1 + + Vector 46 Occ=0.000000D+00 E= 9.470303D-01 Symmetry=b1 + MO Center= -2.6D-15, -2.2D-13, -1.2D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.553626 1 C px 103 -1.744199 3 H px + 126 -1.744199 4 H px 26 1.157758 1 C d 1 + 111 0.830800 3 H d -2 134 -0.830800 4 H d -2 + 15 0.711573 1 C px 114 0.705126 3 H d 1 + 137 0.705126 4 H d 1 46 0.643856 1 C f 3 + + Vector 47 Occ=0.000000D+00 E= 9.380686D-01 Symmetry=a1 + MO Center= 1.4D-15, 1.1D-12, -7.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.429667 1 C s 95 -9.723148 3 H s + 118 -9.723148 4 H s 51 6.594121 2 O s + 94 -4.431579 3 H s 117 -4.431579 4 H s + 14 -3.850505 1 C pz 105 -3.448584 3 H pz + 128 -3.448584 4 H pz 60 -2.736978 2 O pz + + Vector 48 Occ=0.000000D+00 E= 9.819689D-01 Symmetry=b1 + MO Center= -1.1D-15, 6.0D-13, -6.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.082136 1 C px 77 -1.506181 2 O d 1 + 58 -1.466452 2 O px 31 1.239805 1 C d 1 + 114 -1.040836 3 H d 1 137 -1.040836 4 H d 1 + 103 -0.859194 3 H px 126 -0.859194 4 H px + 44 -0.686033 1 C f 1 111 0.539224 3 H d -2 + + Vector 49 Occ=0.000000D+00 E= 1.024343D+00 Symmetry=a1 + MO Center= 3.8D-16, 7.6D-14, -3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.195347 1 C s 14 6.425615 1 C pz + 51 -5.491510 2 O s 50 -4.865853 2 O s + 5 3.283482 1 C s 60 1.473997 2 O pz + 95 -1.473791 3 H s 118 -1.473791 4 H s + 105 -1.459891 3 H pz 128 -1.459891 4 H pz + + Vector 50 Occ=0.000000D+00 E= 1.024256D+00 Symmetry=a2 + MO Center= 1.3D-14, -7.8D-13, -8.9D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -1.869172 3 H px 126 1.869172 4 H px + 28 1.739555 1 C d -2 114 1.059545 3 H d 1 + 137 -1.059545 4 H d 1 100 -0.569624 3 H px + 123 0.569624 4 H px 41 -0.479376 1 C f -2 + 23 0.466979 1 C d -2 74 0.378128 2 O d -2 + + Vector 51 Occ=0.000000D+00 E= 1.031789D+00 Symmetry=b2 + MO Center= -1.3D-14, -9.8D-12, -1.2D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 3.419247 2 O py 95 -3.395164 3 H s + 118 3.395164 4 H s 10 2.526405 1 C py + 13 -2.514968 1 C py 104 2.357253 3 H py + 127 2.357253 4 H py 94 -2.103570 3 H s + 117 2.103570 4 H s 24 -1.875238 1 C d -1 + + Vector 52 Occ=0.000000D+00 E= 1.009189D+00 Symmetry=a1 + MO Center= 4.9D-16, -2.8D-13, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.818320 1 C s 51 -6.030085 2 O s + 50 -4.992701 2 O s 60 4.031591 2 O pz + 14 3.746198 1 C pz 5 2.794081 1 C s + 25 1.559785 1 C d 0 63 1.467938 2 O pz + 30 -1.435771 1 C d 0 11 1.226631 1 C pz + + Vector 53 Occ=0.000000D+00 E= 1.069776D+00 Symmetry=a1 + MO Center= 2.9D-16, 5.7D-12, -9.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.005784 1 C s 94 -3.705181 3 H s + 117 -3.705181 4 H s 95 -3.349600 3 H s + 118 -3.349600 4 H s 50 -2.471953 2 O s + 27 -1.453601 1 C d 2 115 -1.310521 3 H d 2 + 138 -1.310521 4 H d 2 43 1.250556 1 C f 0 + + Vector 54 Occ=0.000000D+00 E= 1.055519D+00 Symmetry=b1 + MO Center= 6.4D-16, 5.5D-14, -1.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.158849 2 O px 31 2.110578 1 C d 1 + 77 1.376058 2 O d 1 26 1.100528 1 C d 1 + 103 -1.066252 3 H px 126 -1.066252 4 H px + 44 1.020301 1 C f 1 61 0.773352 2 O px + 12 -0.704590 1 C px 55 -0.526279 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.105934D+00 Symmetry=a2 + MO Center= 7.3D-16, 6.1D-14, -9.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.313242 3 H d -2 134 1.313242 4 H d -2 + 41 -0.814795 1 C f -2 100 -0.805653 3 H px + 123 0.805653 4 H px 103 -0.591497 3 H px + 126 0.591497 4 H px 74 0.531045 2 O d -2 + 114 -0.246426 3 H d 1 137 0.246426 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.117080D+00 Symmetry=b2 + MO Center= -6.8D-16, -1.6D-13, -4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 8.902674 3 H s 118 -8.902674 4 H s + 13 -7.280285 1 C py 29 4.674265 1 C d -1 + 94 1.995066 3 H s 117 -1.995066 4 H s + 104 -1.434736 3 H py 127 -1.434736 4 H py + 75 -1.278202 2 O d -1 105 -1.274726 3 H pz + + Vector 57 Occ=0.000000D+00 E= 1.260013D+00 Symmetry=b1 + MO Center= -5.5D-16, 2.0D-13, -6.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.341399 1 C px 58 -1.581797 2 O px + 9 1.372727 1 C px 77 -1.035731 2 O d 1 + 26 -0.737081 1 C d 1 46 -0.703031 1 C f 3 + 111 0.671871 3 H d -2 134 -0.671871 4 H d -2 + 103 -0.666601 3 H px 126 -0.666601 4 H px + + Vector 58 Occ=0.000000D+00 E= 1.269978D+00 Symmetry=a1 + MO Center= 1.6D-16, -1.9D-13, -2.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.254795 1 C d 0 60 -4.492488 2 O pz + 95 4.034095 3 H s 118 4.034095 4 H s + 11 -3.472939 1 C pz 105 3.211951 3 H pz + 128 3.211951 4 H pz 94 -2.840422 3 H s + 117 -2.840422 4 H s 32 2.756556 1 C d 2 + + Vector 59 Occ=0.000000D+00 E= 1.305829D+00 Symmetry=b2 + MO Center= -2.9D-16, 8.6D-13, -1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.269430 1 C py 95 -8.383177 3 H s + 118 8.383177 4 H s 59 -7.214054 2 O py + 75 3.173423 2 O d -1 24 2.664671 1 C d -1 + 105 -2.204500 3 H pz 128 2.204500 4 H pz + 42 1.825032 1 C f -1 29 1.448652 1 C d -1 + + Vector 60 Occ=0.000000D+00 E= 1.381664D+00 Symmetry=a1 + MO Center= -2.3D-17, 2.4D-13, -7.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.021865 1 C s 50 -4.135199 2 O s + 51 -3.347095 2 O s 5 2.375071 1 C s + 30 1.281336 1 C d 0 43 1.242758 1 C f 0 + 105 1.237438 3 H pz 128 1.237438 4 H pz + 60 1.129929 2 O pz 113 1.004428 3 H d 0 + + Vector 61 Occ=0.000000D+00 E= 1.394326D+00 Symmetry=b1 + MO Center= 5.5D-17, -1.1D-14, -5.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.921597 1 C px 58 -3.616014 2 O px + 77 -1.851705 2 O d 1 26 -1.743622 1 C d 1 + 9 1.364073 1 C px 46 1.267836 1 C f 3 + 61 -0.956893 2 O px 100 -0.931674 3 H px + 123 -0.931674 4 H px 103 -0.887095 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.455430D+00 Symmetry=a1 + MO Center= 1.5D-16, -2.9D-13, -2.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.773525 2 O s 14 -5.825171 1 C pz + 51 5.393441 2 O s 95 -4.330542 3 H s + 118 -4.330542 4 H s 60 -2.413318 2 O pz + 43 -1.939354 1 C f 0 4 -1.830846 1 C s + 11 -1.794576 1 C pz 63 -1.405219 2 O pz + + Vector 63 Occ=0.000000D+00 E= 1.482322D+00 Symmetry=b2 + MO Center= -1.7D-16, -1.1D-13, -4.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 12.336923 1 C py 95 -11.800822 3 H s + 118 11.800822 4 H s 59 -5.659944 2 O py + 104 3.119628 3 H py 127 3.119628 4 H py + 75 2.414677 2 O d -1 105 -1.780387 3 H pz + 128 1.780387 4 H pz 42 1.446171 1 C f -1 + + Vector 64 Occ=0.000000D+00 E= 1.518926D+00 Symmetry=a2 + MO Center= -4.3D-16, -2.3D-14, -5.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.279323 1 C f -2 28 1.651036 1 C d -2 + 74 -1.570717 2 O d -2 103 -1.543273 3 H px + 126 1.543273 4 H px 114 1.081968 3 H d 1 + 137 -1.081968 4 H d 1 23 0.807716 1 C d -2 + 100 0.421694 3 H px 123 -0.421694 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.584602D+00 Symmetry=b2 + MO Center= 6.8D-16, 4.9D-12, -6.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 24.875981 1 C py 95 -24.439731 3 H s + 118 24.439731 4 H s 94 -5.982591 3 H s + 117 5.982591 4 H s 104 4.142322 3 H py + 127 4.142322 4 H py 105 -3.495305 3 H pz + 128 3.495305 4 H pz 29 -3.158805 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.598956D+00 Symmetry=a1 + MO Center= 5.3D-17, -2.0D-12, -4.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.946900 1 C s 14 -11.009027 1 C pz + 95 -10.091776 3 H s 118 -10.091776 4 H s + 51 4.355752 2 O s 94 -4.052370 3 H s + 117 -4.052370 4 H s 60 3.952991 2 O pz + 30 -3.847480 1 C d 0 32 -2.478703 1 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.633507D+00 Symmetry=b1 + MO Center= 1.5D-17, 1.3D-14, -6.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.124385 1 C px 44 -1.905518 1 C f 1 + 26 1.333538 1 C d 1 31 1.283031 1 C d 1 + 111 1.212459 3 H d -2 134 -1.212459 4 H d -2 + 103 -1.204764 3 H px 126 -1.204764 4 H px + 100 -0.708798 3 H px 114 -0.709467 3 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.709646D+00 Symmetry=a1 + MO Center= -4.3D-17, -1.2D-12, -4.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 35.034443 1 C s 50 -9.611202 2 O s + 95 -9.316662 3 H s 118 -9.316662 4 H s + 94 -9.067542 3 H s 117 -9.067542 4 H s + 5 5.877200 1 C s 51 -4.714468 2 O s + 27 -4.576535 1 C d 2 60 2.827183 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.743106D+00 Symmetry=b2 + MO Center= 2.6D-16, -2.9D-13, -5.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.240453 3 H s 118 6.240453 4 H s + 13 5.908213 1 C py 24 -3.277201 1 C d -1 + 94 -3.103337 3 H s 117 3.103337 4 H s + 29 -2.669632 1 C d -1 104 1.296661 3 H py + 127 1.296661 4 H py 102 0.996686 3 H pz + + Vector 70 Occ=0.000000D+00 E= 1.826787D+00 Symmetry=b1 + MO Center= 3.3D-17, 7.1D-13, -3.2D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.913164 2 O px 26 2.804874 1 C d 1 + 100 -1.966231 3 H px 123 -1.966231 4 H px + 77 1.657031 2 O d 1 44 1.415554 1 C f 1 + 46 1.335318 1 C f 3 103 -1.013951 3 H px + 126 -1.013951 4 H px 114 0.963971 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.970047D+00 Symmetry=b2 + MO Center= 3.4D-17, 2.3D-12, -7.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.546679 3 H s 117 -7.546679 4 H s + 95 6.984488 3 H s 118 -6.984488 4 H s + 10 -6.279480 1 C py 24 5.757659 1 C d -1 + 101 -5.025176 3 H py 124 -5.025176 4 H py + 104 -2.737182 3 H py 127 -2.737182 4 H py + + Vector 72 Occ=0.000000D+00 E= 2.023125D+00 Symmetry=a2 + MO Center= 1.3D-17, -7.8D-13, -9.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.632153 1 C d -2 100 -3.442275 3 H px + 123 3.442275 4 H px 41 -2.319851 1 C f -2 + 111 1.394415 3 H d -2 134 1.394415 4 H d -2 + 103 -1.378627 3 H px 126 1.378627 4 H px + 28 0.712477 1 C d -2 114 0.571951 3 H d 1 + + Vector 73 Occ=0.000000D+00 E= 2.043959D+00 Symmetry=a1 + MO Center= -4.3D-17, 7.4D-13, -7.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.441749 2 O s 50 4.976054 2 O s + 25 -3.496123 1 C d 0 30 -3.455505 1 C d 0 + 5 -3.002523 1 C s 4 -2.735233 1 C s + 94 -2.239812 3 H s 117 -2.239812 4 H s + 105 -2.209748 3 H pz 128 -2.209748 4 H pz + + Vector 74 Occ=0.000000D+00 E= 2.103307D+00 Symmetry=a1 + MO Center= -2.2D-17, -3.2D-12, -6.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.482568 1 C s 95 -8.017670 3 H s + 118 -8.017670 4 H s 50 6.211162 2 O s + 94 -5.821570 3 H s 117 -5.821570 4 H s + 11 -4.338154 1 C pz 51 4.342074 2 O s + 14 -4.279266 1 C pz 60 -3.311112 2 O pz + + Vector 75 Occ=0.000000D+00 E= 2.184100D+00 Symmetry=b2 + MO Center= 2.4D-16, -1.3D-13, -5.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 14.998248 1 C py 95 -13.305792 3 H s + 118 13.305792 4 H s 59 -6.854889 2 O py + 42 5.803320 1 C f -1 102 4.139038 3 H pz + 125 -4.139038 4 H pz 104 3.003781 3 H py + 127 3.003781 4 H py 75 2.348157 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.252517D+00 Symmetry=b1 + MO Center= 3.5D-18, -1.7D-14, 5.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.074512 2 O f 3 46 -0.881243 1 C f 3 + 77 -0.500488 2 O d 1 9 0.483313 1 C px + 100 0.416621 3 H px 123 0.416621 4 H px + 72 0.391240 2 O d 1 90 0.252754 2 O f 1 + 111 0.236858 3 H d -2 134 -0.236858 4 H d -2 + + Vector 77 Occ=0.000000D+00 E= 2.294473D+00 Symmetry=b2 + MO Center= -2.5D-15, 3.6D-13, 1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.612656 1 C f -1 59 -3.450223 2 O py + 13 3.133958 1 C py 102 2.643364 3 H pz + 125 -2.643364 4 H pz 95 -2.003786 3 H s + 118 2.003786 4 H s 40 1.609367 1 C f -3 + 101 1.299169 3 H py 124 1.299169 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.329848D+00 Symmetry=a1 + MO Center= 8.6D-17, -4.1D-13, 3.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.320879 1 C s 94 -2.477370 3 H s + 117 -2.477370 4 H s 60 -2.214363 2 O pz + 11 -1.794333 1 C pz 27 -1.357482 1 C d 2 + 95 -1.335392 3 H s 118 -1.335392 4 H s + 102 -1.268321 3 H pz 125 -1.268321 4 H pz + + Vector 79 Occ=0.000000D+00 E= 2.319163D+00 Symmetry=a2 + MO Center= 2.5D-15, 2.1D-15, 6.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.258572 2 O d -2 28 0.999980 1 C d -2 + 74 -0.972554 2 O d -2 103 -0.730423 3 H px + 126 0.730423 4 H px 87 0.409655 2 O f -2 + 41 -0.279428 1 C f -2 34 0.117840 1 C f -2 + 114 -0.108386 3 H d 1 137 0.108386 4 H d 1 + + Vector 80 Occ=0.000000D+00 E= 2.462638D+00 Symmetry=b1 + MO Center= 1.1D-18, 5.5D-15, 7.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.190576 1 C px 44 1.064459 1 C f 1 + 90 1.022486 2 O f 1 12 1.007818 1 C px + 46 0.915606 1 C f 3 77 -0.873941 2 O d 1 + 100 -0.876501 3 H px 123 -0.876501 4 H px + 72 0.803316 2 O d 1 26 0.784367 1 C d 1 + + Vector 81 Occ=0.000000D+00 E= 2.467172D+00 Symmetry=a1 + MO Center= -4.4D-17, 7.6D-14, 9.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 5.997672 2 O s 14 -4.598722 1 C pz + 51 4.240718 2 O s 4 -3.208803 1 C s + 25 -2.021414 1 C d 0 95 -1.666057 3 H s + 118 -1.666057 4 H s 5 -1.619616 1 C s + 76 -1.489381 2 O d 0 30 -1.467596 1 C d 0 + + Vector 82 Occ=0.000000D+00 E= 2.538435D+00 Symmetry=b2 + MO Center= 1.6D-17, -2.5D-13, 5.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -4.444809 3 H s 118 4.444809 4 H s + 94 -4.265701 3 H s 117 4.265701 4 H s + 10 4.231349 1 C py 13 2.788439 1 C py + 29 -2.397219 1 C d -1 24 -2.251153 1 C d -1 + 42 -2.109846 1 C f -1 102 -1.733690 3 H pz + + Vector 83 Occ=0.000000D+00 E= 2.586551D+00 Symmetry=a1 + MO Center= 7.9D-18, -1.4D-14, 2.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.528388 1 C s 95 -2.342559 3 H s + 118 -2.342559 4 H s 94 -2.043955 3 H s + 117 -2.043955 4 H s 50 -1.875571 2 O s + 25 1.807556 1 C d 0 43 1.234345 1 C f 0 + 91 -1.109417 2 O f 2 32 -1.090568 1 C d 2 + + Vector 84 Occ=0.000000D+00 E= 2.707786D+00 Symmetry=b1 + MO Center= 3.2D-19, -1.8D-14, 2.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.411424 2 O px 26 3.317495 1 C d 1 + 77 1.579850 2 O d 1 100 -1.292686 3 H px + 123 -1.292686 4 H px 90 -1.257133 2 O f 1 + 72 1.131366 2 O d 1 46 0.881571 1 C f 3 + 103 -0.734311 3 H px 126 -0.734311 4 H px + + Vector 85 Occ=0.000000D+00 E= 2.758493D+00 Symmetry=a2 + MO Center= -2.5D-17, -8.2D-15, 4.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.919502 1 C f -2 87 1.664080 2 O f -2 + 23 1.375839 1 C d -2 74 -1.379599 2 O d -2 + 28 0.797359 1 C d -2 114 0.603355 3 H d 1 + 137 -0.603355 4 H d 1 103 -0.596811 3 H px + 126 0.596811 4 H px 69 -0.501579 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.807655D+00 Symmetry=a1 + MO Center= 2.4D-17, 2.7D-13, -2.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -5.876012 2 O s 11 5.716730 1 C pz + 14 4.820217 1 C pz 60 4.815807 2 O pz + 51 -4.476291 2 O s 94 3.941706 3 H s + 117 3.941706 4 H s 95 1.806954 3 H s + 118 1.806954 4 H s 101 -1.788199 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.907986D+00 Symmetry=b2 + MO Center= 7.1D-18, -4.3D-13, 2.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.573669 3 H s 117 -5.573669 4 H s + 24 5.498871 1 C d -1 59 -4.815237 2 O py + 95 3.801840 3 H s 118 -3.801840 4 H s + 29 2.903057 1 C d -1 75 2.246286 2 O d -1 + 101 -1.849768 3 H py 124 -1.849768 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.895357D+00 Symmetry=a1 + MO Center= -1.0D-17, 1.5D-13, 3.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.765574 2 O s 11 -6.019874 1 C pz + 60 -5.770291 2 O pz 51 4.163224 2 O s + 94 -3.766713 3 H s 117 -3.766713 4 H s + 27 -3.062482 1 C d 2 25 -2.985518 1 C d 0 + 14 -2.503064 1 C pz 102 -2.170919 3 H pz + + Vector 89 Occ=0.000000D+00 E= 3.072678D+00 Symmetry=b2 + MO Center= 1.7D-15, 2.7D-13, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.908771 1 C py 59 -3.532354 2 O py + 95 -3.529170 3 H s 118 3.529170 4 H s + 24 3.142881 1 C d -1 10 2.540614 1 C py + 75 1.461820 2 O d -1 105 -1.272097 3 H pz + 128 1.272097 4 H pz 70 1.206969 2 O d -1 + + Vector 90 Occ=0.000000D+00 E= 3.088004D+00 Symmetry=b1 + MO Center= -6.6D-18, 1.2D-14, -2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.668424 2 O px 9 -4.088321 1 C px + 12 -3.503420 1 C px 26 2.458665 1 C d 1 + 77 2.237222 2 O d 1 6 1.123551 1 C px + 44 1.014047 1 C f 1 72 0.985413 2 O d 1 + 90 -0.977943 2 O f 1 31 0.805447 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 3.158576D+00 Symmetry=a1 + MO Center= 1.1D-18, -1.8D-14, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.502346 1 C s 60 3.404087 2 O pz + 50 -2.672768 2 O s 95 -2.685719 3 H s + 118 -2.685719 4 H s 11 2.346958 1 C pz + 43 -1.528174 1 C f 0 30 -1.490888 1 C d 0 + 5 1.423014 1 C s 2 1.374681 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.208320D+00 Symmetry=a2 + MO Center= 4.4D-17, -3.0D-14, -7.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.246453 1 C d -2 18 -0.923301 1 C d -2 + 28 -0.381407 1 C d -2 41 -0.356990 1 C f -2 + 100 -0.283827 3 H px 123 0.283827 4 H px + 97 -0.276163 3 H px 120 0.276163 4 H px + 106 0.230202 3 H d -2 129 0.230202 4 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.431643D+00 Symmetry=b1 + MO Center= 1.5D-18, 3.2D-14, -6.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.735792 1 C f 3 12 0.659034 1 C px + 100 -0.562342 3 H px 123 -0.562342 4 H px + 9 0.556658 1 C px 21 0.476512 1 C d 1 + 37 -0.448217 1 C f 1 90 -0.430057 2 O f 1 + 111 0.402778 3 H d -2 134 -0.402778 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.463295D+00 Symmetry=a1 + MO Center= -7.1D-18, -4.4D-14, -4.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.652817 1 C s 11 -2.486207 1 C pz + 94 -2.206509 3 H s 117 -2.206509 4 H s + 14 -2.057915 1 C pz 95 -1.667362 3 H s + 118 -1.667362 4 H s 50 1.556150 2 O s + 60 -1.418136 2 O pz 51 1.179617 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.551464D+00 Symmetry=b1 + MO Center= 1.1D-17, -1.3D-13, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.693151 1 C d 1 37 0.709668 1 C f 1 + 58 0.706132 2 O px 39 0.691868 1 C f 3 + 100 -0.538304 3 H px 123 -0.538304 4 H px + 21 -0.531432 1 C d 1 44 -0.497258 1 C f 1 + 77 0.465409 2 O d 1 111 0.421867 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.585999D+00 Symmetry=b2 + MO Center= -1.9D-18, 4.3D-14, -6.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.880005 1 C py 95 -6.843588 3 H s + 118 6.843588 4 H s 94 -4.485909 3 H s + 117 4.485909 4 H s 10 3.495287 1 C py + 24 -3.196902 1 C d -1 29 -1.779161 1 C d -1 + 102 -1.362244 3 H pz 125 1.362244 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.640854D+00 Symmetry=a2 + MO Center= -9.2D-17, 1.1D-13, -6.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.365567 1 C d -2 34 -0.984257 1 C f -2 + 100 -0.929922 3 H px 123 0.929922 4 H px + 111 0.559513 3 H d -2 134 0.559513 4 H d -2 + 18 -0.472875 1 C d -2 109 0.389390 3 H d 1 + 132 -0.389390 4 H d 1 103 -0.269050 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.680128D+00 Symmetry=a1 + MO Center= 7.8D-19, -9.3D-13, -7.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.570930 1 C s 95 -5.732699 3 H s + 118 -5.732699 4 H s 94 -4.409579 3 H s + 117 -4.409579 4 H s 14 -3.852484 1 C pz + 27 -3.173268 1 C d 2 50 -3.083801 2 O s + 60 2.645540 2 O pz 5 2.081563 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.722316D+00 Symmetry=b2 + MO Center= -2.0D-16, 7.8D-13, -6.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.294224 1 C py 95 -15.365512 3 H s + 118 15.365512 4 H s 94 -7.330968 3 H s + 117 7.330968 4 H s 10 7.040110 1 C py + 59 -3.761316 2 O py 104 3.369230 3 H py + 127 3.369230 4 H py 101 2.773182 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.914921D+00 Symmetry=a1 + MO Center= -1.3D-17, -2.9D-13, -7.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.456389 1 C s 94 -2.799898 3 H s + 117 -2.799898 4 H s 27 -1.703987 1 C d 2 + 50 -1.575439 2 O s 3 -1.042113 1 C s + 43 0.921981 1 C f 0 45 0.893168 1 C f 2 + 2 -0.771374 1 C s 95 -0.762314 3 H s + + Vector 101 Occ=0.000000D+00 E= 3.966365D+00 Symmetry=b2 + MO Center= -2.5D-16, 1.1D-12, -5.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.787375 1 C py 10 -4.440783 1 C py + 59 -4.090905 2 O py 95 -4.055360 3 H s + 118 4.055360 4 H s 94 3.246287 3 H s + 117 -3.246287 4 H s 24 2.783289 1 C d -1 + 101 -2.386890 3 H py 124 -2.386890 4 H py + + Vector 102 Occ=0.000000D+00 E= 4.041377D+00 Symmetry=b1 + MO Center= 1.3D-18, -8.3D-15, 2.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.588856 1 C px 21 -0.932459 1 C d 1 + 44 0.873098 1 C f 1 55 0.818401 2 O px + 90 0.796805 2 O f 1 37 -0.734148 1 C f 1 + 72 -0.733485 2 O d 1 52 -0.693957 2 O px + 58 -0.643409 2 O px 100 -0.470379 3 H px + + Vector 103 Occ=0.000000D+00 E= 4.132816D+00 Symmetry=b2 + MO Center= 1.5D-16, -8.6D-14, -7.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.748664 1 C py 94 -6.353868 3 H s + 117 6.353868 4 H s 95 -6.222836 3 H s + 118 6.222836 4 H s 13 5.284477 1 C py + 24 -3.508412 1 C d -1 101 2.666816 3 H py + 124 2.666816 4 H py 104 1.828609 3 H py + + Vector 104 Occ=0.000000D+00 E= 4.165628D+00 Symmetry=a1 + MO Center= -9.4D-18, -4.4D-13, -5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.587281 1 C s 11 -3.986593 1 C pz + 94 -3.255885 3 H s 117 -3.255885 4 H s + 95 -1.915117 3 H s 118 -1.915117 4 H s + 60 -1.724059 2 O pz 30 1.536016 1 C d 0 + 14 -1.422490 1 C pz 101 1.413007 3 H py + + Vector 105 Occ=0.000000D+00 E= 4.175444D+00 Symmetry=a2 + MO Center= 1.0D-17, -5.2D-14, -7.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.960241 3 H px 123 -0.960241 4 H px + 23 -0.802766 1 C d -2 34 0.717052 1 C f -2 + 109 0.574525 3 H d 1 132 -0.574525 4 H d 1 + 103 0.559232 3 H px 126 -0.559232 4 H px + 87 0.517730 2 O f -2 28 -0.481808 1 C d -2 + + Vector 106 Occ=0.000000D+00 E= 4.230338D+00 Symmetry=b2 + MO Center= -7.4D-17, 2.2D-12, -5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.319971 1 C py 94 -4.698567 3 H s + 117 4.698567 4 H s 101 2.736081 3 H py + 124 2.736081 4 H py 24 -2.573529 1 C d -1 + 102 -1.537231 3 H pz 125 1.537231 4 H pz + 95 -1.525874 3 H s 118 1.525874 4 H s + + Vector 107 Occ=0.000000D+00 E= 4.248210D+00 Symmetry=a1 + MO Center= -5.0D-18, -2.3D-12, -1.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.488165 1 C pz 50 -3.960621 2 O s + 25 3.217113 1 C d 0 51 -3.026000 2 O s + 60 -2.773518 2 O pz 30 2.698582 1 C d 0 + 95 2.542244 3 H s 118 2.542244 4 H s + 4 2.198598 1 C s 76 1.829601 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.376787D+00 Symmetry=b1 + MO Center= 4.9D-21, 1.0D-13, -8.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.785880 1 C px 31 0.762090 1 C d 1 + 26 0.727894 1 C d 1 37 0.665415 1 C f 1 + 58 0.612684 2 O px 100 -0.590542 3 H px + 109 0.590057 3 H d 1 123 -0.590542 4 H px + 132 0.590057 4 H d 1 103 -0.543368 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.591786D+00 Symmetry=a1 + MO Center= -1.5D-18, -2.0D-14, -6.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.606195 1 C pz 50 -2.796763 2 O s + 11 1.850116 1 C pz 51 -1.833971 2 O s + 95 1.399882 3 H s 118 1.399882 4 H s + 57 1.242492 2 O pz 30 1.006299 1 C d 0 + 76 0.948799 2 O d 0 36 0.872250 1 C f 0 + + Vector 110 Occ=0.000000D+00 E= 4.667582D+00 Symmetry=b1 + MO Center= -2.4D-20, 2.3D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.035000 3 H px 123 2.035000 4 H px + 9 -1.845810 1 C px 12 -1.724852 1 C px + 26 -1.152040 1 C d 1 46 -1.055508 1 C f 3 + 97 -0.911357 3 H px 120 -0.911357 4 H px + 103 0.591689 3 H px 126 0.591689 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.706965D+00 Symmetry=a2 + MO Center= -6.0D-17, -2.4D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.509261 3 H px 123 -2.509261 4 H px + 23 -2.259136 1 C d -2 41 1.187033 1 C f -2 + 97 -0.876107 3 H px 120 0.876107 4 H px + 111 -0.650902 3 H d -2 134 -0.650902 4 H d -2 + 106 -0.503129 3 H d -2 129 -0.503129 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.782942D+00 Symmetry=a1 + MO Center= -3.5D-18, 5.1D-13, -8.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 4.649826 2 O s 4 -4.044003 1 C s + 25 -3.953165 1 C d 0 11 -2.411658 1 C pz + 51 2.311977 2 O s 102 -2.208485 3 H pz + 125 -2.208485 4 H pz 27 -1.752173 1 C d 2 + 5 -1.689885 1 C s 60 -1.633655 2 O pz + + Vector 113 Occ=0.000000D+00 E= 5.040692D+00 Symmetry=b1 + MO Center= -2.1D-21, 1.6D-14, -4.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.479604 1 C px 55 -1.223947 2 O px + 58 -1.114593 2 O px 72 -0.957397 2 O d 1 + 26 -0.932202 1 C d 1 37 -0.886463 1 C f 1 + 39 0.803265 1 C f 3 77 -0.767723 2 O d 1 + 90 0.703513 2 O f 1 106 0.671675 3 H d -2 + + Vector 114 Occ=0.000000D+00 E= 5.049556D+00 Symmetry=b2 + MO Center= 7.2D-18, -1.2D-13, -1.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.836564 1 C py 95 -2.786689 3 H s + 118 2.786689 4 H s 13 2.753686 1 C py + 42 2.133891 1 C f -1 59 -2.076341 2 O py + 94 -1.905797 3 H s 117 1.905797 4 H s + 56 -1.606398 2 O py 101 1.592431 3 H py + + Vector 115 Occ=0.000000D+00 E= 5.114185D+00 Symmetry=b2 + MO Center= -1.6D-18, 2.7D-13, -9.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.807440 3 H pz 125 -3.807440 4 H pz + 10 -3.246978 1 C py 42 3.202068 1 C f -1 + 24 -1.844710 1 C d -1 59 -1.425777 2 O py + 101 1.175793 3 H py 124 1.175793 4 H py + 13 1.167840 1 C py 40 0.871272 1 C f -3 + + Vector 116 Occ=0.000000D+00 E= 5.148608D+00 Symmetry=b1 + MO Center= 3.2D-20, 8.6D-14, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.011462 1 C d 1 58 1.500402 2 O px + 55 1.444281 2 O px 72 1.079277 2 O d 1 + 77 0.902822 2 O d 1 90 -0.805053 2 O f 1 + 37 0.792703 1 C f 1 100 -0.787697 3 H px + 123 -0.787697 4 H px 52 -0.721748 2 O px + + Vector 117 Occ=0.000000D+00 E= 5.276887D+00 Symmetry=a2 + MO Center= 1.2D-17, -8.5D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.114346 1 C f -2 106 -0.822583 3 H d -2 + 129 -0.822583 4 H d -2 18 -0.747996 1 C d -2 + 97 0.525077 3 H px 120 -0.525077 4 H px + 103 -0.409699 3 H px 126 0.409699 4 H px + 87 0.356010 2 O f -2 28 0.352639 1 C d -2 + + Vector 118 Occ=0.000000D+00 E= 5.303254D+00 Symmetry=a1 + MO Center= 2.0D-18, -5.8D-13, -9.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.238099 1 C d 0 102 1.894957 3 H pz + 125 1.894957 4 H pz 27 1.710580 1 C d 2 + 11 -1.264738 1 C pz 14 -1.242752 1 C pz + 101 0.805993 3 H py 124 -0.805993 4 H py + 50 -0.740005 2 O s 110 0.697324 3 H d 2 + + Vector 119 Occ=0.000000D+00 E= 5.346968D+00 Symmetry=b2 + MO Center= -2.0D-17, -1.8D-14, -9.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.601912 3 H s 118 -2.601912 4 H s + 101 -2.341438 3 H py 124 -2.341438 4 H py + 94 1.627791 3 H s 117 -1.627791 4 H s + 13 -1.492659 1 C py 42 -1.411096 1 C f -1 + 10 -1.138254 1 C py 59 1.062173 2 O py + + Vector 120 Occ=0.000000D+00 E= 5.400958D+00 Symmetry=a1 + MO Center= 6.9D-19, 7.0D-14, -5.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.953182 1 C s 95 -2.020731 3 H s + 118 -2.020731 4 H s 11 -1.916662 1 C pz + 50 1.815656 2 O s 57 -1.354203 2 O pz + 14 -1.227976 1 C pz 3 -0.998324 1 C s + 94 -0.891402 3 H s 117 -0.891402 4 H s + + Vector 121 Occ=0.000000D+00 E= 5.901072D+00 Symmetry=a1 + MO Center= -4.2D-19, -9.4D-14, -6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.474211 2 O s 11 -5.154209 1 C pz + 51 2.953970 2 O s 60 -2.768075 2 O pz + 94 -2.759434 3 H s 117 -2.759434 4 H s + 95 -2.708447 3 H s 118 -2.708447 4 H s + 14 -2.538973 1 C pz 101 2.244690 3 H py + + Vector 122 Occ=0.000000D+00 E= 6.120581D+00 Symmetry=b2 + MO Center= 4.1D-18, 6.4D-13, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.240761 3 H s 117 -6.240761 4 H s + 10 -5.097740 1 C py 24 4.206859 1 C d -1 + 59 -3.606611 2 O py 102 2.795447 3 H pz + 125 -2.795447 4 H pz 95 2.383120 3 H s + 118 -2.383120 4 H s 101 -2.101461 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.221184D+00 Symmetry=a1 + MO Center= -3.2D-17, -1.6D-13, 1.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.191835 2 O s 11 -8.083737 1 C pz + 94 -5.120152 3 H s 117 -5.120152 4 H s + 60 -5.007903 2 O pz 51 4.662060 2 O s + 14 -4.202235 1 C pz 57 -2.759273 2 O pz + 95 -2.415754 3 H s 118 -2.415754 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.584838D+00 Symmetry=b2 + MO Center= 1.2D-17, -2.1D-13, 3.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.454557 1 C py 94 -6.672461 3 H s + 117 6.672461 4 H s 95 -5.626581 3 H s + 118 5.626581 4 H s 13 5.153236 1 C py + 101 3.105769 3 H py 124 3.105769 4 H py + 24 -2.293788 1 C d -1 102 -1.444479 3 H pz + + Vector 125 Occ=0.000000D+00 E= 6.550002D+00 Symmetry=b1 + MO Center= 3.9D-20, -6.6D-16, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.215838 2 O f 3 92 -0.665552 2 O f 3 + 46 0.410776 1 C f 3 100 -0.342849 3 H px + 123 -0.342849 4 H px 26 0.245387 1 C d 1 + 12 0.235275 1 C px 9 0.189012 1 C px + 44 0.108711 1 C f 1 58 0.107873 2 O px + + Vector 126 Occ=0.000000D+00 E= 6.507758D+00 Symmetry=b2 + MO Center= -5.5D-19, -2.9D-13, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.751789 1 C py 95 -8.287238 3 H s + 118 8.287238 4 H s 94 -8.184126 3 H s + 117 8.184126 4 H s 13 7.624695 1 C py + 101 3.329967 3 H py 124 3.329967 4 H py + 24 -2.933341 1 C d -1 104 1.949516 3 H py + + Vector 127 Occ=0.000000D+00 E= 6.871702D+00 Symmetry=a2 + MO Center= 1.7D-17, -1.0D-16, 6.6D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.274271 2 O f -2 87 -0.934726 2 O f -2 + 41 -0.841085 1 C f -2 74 0.722454 2 O d -2 + 23 -0.472684 1 C d -2 28 -0.377317 1 C d -2 + 34 0.325474 1 C f -2 103 0.224181 3 H px + 126 -0.224181 4 H px 100 -0.217719 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.905973D+00 Symmetry=a1 + MO Center= -7.4D-19, 7.8D-15, 5.4D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.745427 2 O s 11 -1.232316 1 C pz + 84 1.231793 2 O f 2 51 1.009503 2 O s + 4 -1.000195 1 C s 27 -0.882634 1 C d 2 + 91 -0.847290 2 O f 2 60 -0.741451 2 O pz + 78 0.567805 2 O d 2 30 -0.522338 1 C d 0 + + Vector 129 Occ=0.000000D+00 E= 7.064901D+00 Symmetry=b1 + MO Center= 4.3D-18, -2.4D-15, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.305805 2 O f 1 58 1.103061 2 O px + 77 0.713446 2 O d 1 90 -0.701674 2 O f 1 + 26 0.611070 1 C d 1 37 -0.538935 1 C f 1 + 12 -0.495298 1 C px 21 -0.426720 1 C d 1 + 55 -0.378110 2 O px 44 0.310236 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 7.157003D+00 Symmetry=a2 + MO Center= -4.6D-17, 3.6D-15, 6.3D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.221790 2 O d -2 69 -0.972313 2 O d -2 + 41 0.422295 1 C f -2 28 -0.358388 1 C d -2 + 103 0.298954 3 H px 126 -0.298954 4 H px + 87 0.268055 2 O f -2 100 0.209106 3 H px + 123 -0.209106 4 H px 74 0.195491 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 7.170190D+00 Symmetry=a1 + MO Center= -5.4D-18, -7.6D-15, 6.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.169674 2 O s 11 -2.050229 1 C pz + 51 1.667832 2 O s 60 -1.630164 2 O pz + 94 -1.197104 3 H s 117 -1.197104 4 H s + 57 -1.058574 2 O pz 68 -1.041013 2 O d 2 + 25 -1.012304 1 C d 0 5 -0.991981 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.375436D+00 Symmetry=a1 + MO Center= 3.7D-18, 6.9D-15, 5.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.693185 1 C s 14 -3.064256 1 C pz + 50 3.055083 2 O s 11 -2.739910 1 C pz + 95 -2.344297 3 H s 118 -2.344297 4 H s + 94 -2.080289 3 H s 117 -2.080289 4 H s + 51 1.878234 2 O s 57 -1.570837 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.487858D+00 Symmetry=b1 + MO Center= 3.3D-17, 4.8D-16, 6.6D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.997467 2 O px 72 1.701266 2 O d 1 + 26 1.633085 1 C d 1 9 -1.368200 1 C px + 67 -1.277828 2 O d 1 55 0.650956 2 O px + 12 -0.594016 1 C px 77 0.594173 2 O d 1 + 90 -0.559515 2 O f 1 44 0.500716 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.647649D+00 Symmetry=b2 + MO Center= 6.2D-18, -1.4D-15, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.820974 2 O d -1 59 1.795358 2 O py + 35 -1.740143 1 C f -1 10 -1.620885 1 C py + 56 1.559218 2 O py 13 -1.401216 1 C py + 42 -1.227301 1 C f -1 81 1.195433 2 O f -1 + 95 0.995614 3 H s 118 -0.995614 4 H s + + Vector 135 Occ=0.000000D+00 E= 7.684950D+00 Symmetry=a1 + MO Center= -4.6D-18, 1.3D-14, 6.2D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.917101 2 O s 60 -2.689089 2 O pz + 11 -2.425824 1 C pz 71 1.607779 2 O d 0 + 4 -1.360046 1 C s 66 -1.237348 2 O d 0 + 51 1.164965 2 O s 94 -1.031787 3 H s + 117 -1.031787 4 H s 14 -0.942017 1 C pz + + Vector 136 Occ=0.000000D+00 E= 7.729973D+00 Symmetry=b2 + MO Center= 2.0D-19, -1.2D-14, 4.8D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.326732 1 C py 95 -3.337419 3 H s + 118 3.337419 4 H s 59 -3.155104 2 O py + 24 2.290823 1 C d -1 10 1.952363 1 C py + 70 1.284124 2 O d -1 75 1.216002 2 O d -1 + 65 -1.200346 2 O d -1 105 -0.872237 3 H pz + + Vector 137 Occ=0.000000D+00 E= 1.489028D+01 Symmetry=a1 + MO Center= 2.2D-19, -1.6D-14, 3.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.488848 1 C s 48 -7.164376 2 O s + 47 -4.505411 2 O s 25 3.801703 1 C d 0 + 57 3.097635 2 O pz 49 2.502451 2 O s + 94 -2.431257 3 H s 117 -2.431257 4 H s + 3 -1.920517 1 C s 95 -1.872721 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.646988D+01 Symmetry=a1 + MO Center= -2.6D-19, 4.1D-14, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.828654 1 C s 2 14.797538 1 C s + 1 8.038625 1 C s 94 -6.311820 3 H s + 117 -6.311820 4 H s 95 -6.165275 3 H s + 118 -6.165275 4 H s 60 5.386449 2 O pz + 50 -5.214926 2 O s 101 3.125637 3 H py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 10 9 11 + overlap 1.000 1.000 0.992 0.979 0.775 0.988 0.986 0.672 1.000 0.935 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 8 12 13 14 15 16 17 18 19 20 + overlap 0.690 1.000 0.902 0.999 0.976 0.999 0.928 0.851 0.992 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.997 0.992 0.918 0.991 0.988 0.987 0.996 0.999 0.994 0.997 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.998 0.954 0.965 0.992 0.986 0.994 0.985 0.991 0.950 0.988 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 0.986 0.990 0.949 0.988 0.995 0.997 0.992 0.999 0.995 0.990 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 0.999 0.997 0.996 0.995 0.989 0.972 0.995 0.998 0.978 0.995 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.994 0.996 0.996 1.000 0.998 0.994 0.998 0.994 0.996 0.998 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.999 1.000 0.983 0.980 0.999 0.998 0.999 0.986 0.999 0.999 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 0.988 0.998 0.996 0.997 0.999 0.993 0.995 0.993 0.995 0.998 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 99 100 + overlap 0.999 0.999 0.999 0.999 0.999 0.998 0.999 0.997 0.997 0.997 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.996 1.000 0.990 0.994 1.000 0.987 0.995 1.000 0.999 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 117 118 119 120 + overlap 1.000 1.000 0.999 0.991 0.994 0.999 1.000 1.000 0.998 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 123 124 125 126 127 128 129 130 + overlap 1.000 0.999 1.000 0.968 1.000 0.969 1.000 0.999 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 + beta 131 132 133 134 135 136 137 138 + overlap 0.992 0.990 1.000 0.961 0.996 0.961 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 1.0323 (Exact = 0.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13860232 + + moments of inertia (a.u.) + ------------------ + 52.862334133979 0.000000000000 0.000000000000 + 0.000000000000 46.574047797659 0.000000000000 + 0.000000000000 0.000000000000 6.288286336320 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.474624 -1.059065 0.584441 0.000000 + + 2 2 0 0 -10.025553 -3.947408 -6.078145 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 2 0 -7.673973 -7.560763 -6.352672 6.239463 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -9.135594 -18.693598 -18.394635 27.952640 + + + Task times cpu: 17.1s wall: 17.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + formaldehyde n to pi-star excitation + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvtz 14 46 5s4p3d2f + O aug-cc-pvtz 14 46 5s4p3d2f + H aug-cc-pvtz 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a1 54 + a2 17 + b1 29 + b2 38 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 138 + number of shells: 46 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-08 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Initial Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + movecs_read: failing reading from ./form_ground.mos + Duplicating RHF/ROHF vectors for UHF + + Loading old vectors from job with title : + +formaldehyde n to pi-star excitation + + + Swapping beta orbitals 11 8 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 a1 10 b2 + 11 b1 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 b1 + + Time after variat. SCF: 24.0 + Time prior to 1st pass: 24.0 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26210476 + Stack Space remaining (MW): 26.21 26213140 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -113.6114664265 -1.45D+02 1.34D-03 1.31D-01 25.0 + 1.49D-02 1.14D-01 + d= 0,ls=0.0,diis 2 -113.7347681274 -1.23D-01 5.45D-04 7.38D-02 26.0 + 2.08D-03 9.99D-02 + d= 0,ls=0.0,diis 3 -113.7799885918 -4.52D-02 4.91D-04 9.35D-03 27.0 + 2.46D-03 1.59D-02 + d= 0,ls=0.0,diis 4 -113.8052077177 -2.52D-02 3.07D-04 1.65D-03 28.0 + 2.48D-02 5.90D-03 + d= 0,ls=0.0,diis 5 -113.5987562546 2.06D-01 2.75D-04 5.48D-02 29.1 + 2.68D-03 5.11D-02 + d= 0,ls=0.0,diis 6 -113.6136163158 -1.49D-02 4.61D-04 3.12D-02 30.1 + 5.58D-03 2.96D-02 + d= 0,ls=0.0,diis 7 -113.6308598111 -1.72D-02 4.75D-04 1.04D-02 31.1 + 3.74D-03 9.93D-03 + d= 0,ls=0.0,diis 8 -113.6420764400 -1.12D-02 1.53D-04 5.37D-04 32.1 + 2.14D-03 2.14D-03 + d= 0,ls=0.0,diis 9 -113.6555968881 -1.35D-02 3.07D-05 1.69D-04 33.1 + 1.86D-03 5.05D-03 + d= 0,ls=0.0,diis 10 -113.6437678315 1.18D-02 1.23D-04 1.86D-04 34.2 + 1.26D-03 2.23D-03 + d= 0,ls=0.0,diis 11 -113.6386869079 5.08D-03 1.52D-04 1.57D-04 35.2 + 1.36D-03 5.89D-04 + d= 0,ls=0.0,diis 12 -113.6381766028 5.10D-04 5.98D-05 4.36D-05 36.2 + 1.31D-02 1.17D-04 + d= 0,ls=0.0,diis 13 -113.7698104539 -1.32D-01 1.75D-05 1.91D-02 37.2 + 1.31D-02 2.20D-02 + d= 0,ls=0.0,diis 14 -113.6379481305 1.32D-01 4.07D-05 3.79D-04 38.3 + 4.35D-04 4.03D-04 + d= 0,ls=0.0,diis 15 -113.6380493528 -1.01D-04 4.67D-05 1.10D-04 39.3 + 4.98D-04 1.28D-04 + d= 0,ls=0.0,diis 16 -113.6380573550 -8.00D-06 1.17D-05 1.86D-07 40.3 + 5.31D-05 2.16D-06 + d= 0,ls=0.0,diis 17 -113.6380534675 3.89D-06 8.50D-07 3.28D-08 41.3 + 3.17D-05 5.27D-08 + d= 0,ls=0.0,diis 18 -113.6380536859 -2.18D-07 6.55D-07 9.28D-09 42.4 + 1.80D-05 4.39D-08 + d= 0,ls=0.0,diis 19 -113.6380536233 6.26D-08 2.14D-07 5.77D-09 43.4 + 5.39D-06 9.74D-09 + d= 0,ls=0.0,diis 20 -113.6380536126 1.07D-08 7.21D-08 2.52D-10 44.4 + 7.40D-07 2.37D-10 + d= 0,ls=0.0,diis 21 -113.6380536128 -1.79D-10 1.30D-08 1.23D-11 45.4 + 3.65D-07 1.46D-11 + d= 0,ls=0.0,diis 22 -113.6380536128 1.00D-11 4.69D-09 2.49D-13 46.5 + 5.82D-08 1.89D-12 + d= 0,ls=0.0,diis 23 -113.6380536128 2.76D-12 3.21D-09 2.22D-13 47.5 + 4.67D-08 1.48D-13 + d= 0,ls=0.0,diis 24 -113.6380536128 -3.69D-13 9.42D-10 1.31D-14 48.5 + 1.49D-08 6.78D-14 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 25 -113.6380536128 -2.84D-14 1.09D-10 1.55D-16 49.5 + 2.64D-09 1.37D-15 + + + Total DFT energy = -113.638053612807 + One electron energy = -213.915234653264 + Coulomb energy = 82.903630938396 + Exchange-Corr. energy = -13.902259710603 + Nuclear repulsion energy = 31.275809812664 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 25.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 5.0 5.0 + a2 0.0 0.0 + b1 1.0 2.0 + b2 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-2.088857D+01 Symmetry=a1 + MO Center= -6.4D-31, 2.2D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.973798 2 O s 49 0.045203 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.149934D+01 Symmetry=a1 + MO Center= -1.7D-34, -1.9D-21, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979279 1 C s 3 0.041485 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.705148D+00 Symmetry=a1 + MO Center= 3.3D-32, 4.9D-18, 4.2D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.525968 2 O s 50 0.261192 2 O s + 2 0.195740 1 C s 49 0.142404 2 O s + 4 0.113942 1 C s 57 -0.101206 2 O pz + 8 0.091303 1 C pz 54 -0.073377 2 O pz + 95 -0.061055 3 H s 118 -0.061055 4 H s + + Vector 4 Occ=1.000000D+00 E=-1.054689D+00 Symmetry=a1 + MO Center= 2.6D-16, 5.1D-16, -2.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.415700 1 C s 4 0.239947 1 C s + 48 -0.236465 2 O s 50 -0.225297 2 O s + 57 -0.210720 2 O pz 54 -0.173482 2 O pz + 93 0.092862 3 H s 94 0.092644 3 H s + 116 0.092862 4 H s 117 0.092644 4 H s + + Vector 5 Occ=1.000000D+00 E=-9.588763D-01 Symmetry=b2 + MO Center= 6.5D-17, -3.5D-17, 2.7D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.420073 2 O py 53 0.329214 2 O py + 59 0.245354 2 O py 10 0.200906 1 C py + 7 0.151808 1 C py 93 0.062476 3 H s + 116 -0.062476 4 H s 94 0.055330 3 H s + 117 -0.055330 4 H s 29 -0.043407 1 C d -1 + + Vector 6 Occ=1.000000D+00 E=-8.848991D-01 Symmetry=a1 + MO Center= -2.3D-15, -3.1D-15, -1.4D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.344565 2 O pz 54 0.277074 2 O pz + 11 -0.234559 1 C pz 8 -0.214011 1 C pz + 4 0.200233 1 C s 60 0.162627 2 O pz + 50 0.146474 2 O s 48 0.117060 2 O s + 94 0.105898 3 H s 117 0.105898 4 H s + + Vector 7 Occ=1.000000D+00 E=-8.240070D-01 Symmetry=b1 + MO Center= 1.6D-15, 8.2D-17, 5.1D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.459146 2 O px 52 0.356749 2 O px + 58 0.256959 2 O px 9 0.134504 1 C px + 6 0.106141 1 C px 26 -0.031677 1 C d 1 + 12 0.031415 1 C px 72 0.030198 2 O d 1 + + Vector 8 Occ=1.000000D+00 E=-7.077211D-01 Symmetry=b2 + MO Center= -2.5D-17, 1.4D-15, -4.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.292767 2 O py 10 0.283331 1 C py + 13 0.272759 1 C py 53 -0.229470 2 O py + 7 0.203569 1 C py 59 -0.184552 2 O py + 94 0.179631 3 H s 117 -0.179631 4 H s + 93 0.142197 3 H s 116 -0.142197 4 H s + + Vector 9 Occ=0.000000D+00 E= 1.448011D-02 Symmetry=a1 + MO Center= 2.4D-14, 5.4D-14, -1.7D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.015061 1 C s 4 1.679445 1 C s + 96 -1.335221 3 H s 119 -1.335221 4 H s + 95 -1.113346 3 H s 118 -1.113346 4 H s + 51 -0.734570 2 O s 14 -0.341257 1 C pz + 17 -0.237343 1 C pz 63 0.214723 2 O pz + + Vector 10 Occ=0.000000D+00 E= 3.106071D-02 Symmetry=b2 + MO Center= -2.5D-29, -6.5D-14, -1.7D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 4.376979 3 H s 119 -4.376979 4 H s + 16 -1.990529 1 C py 95 1.058639 3 H s + 118 -1.058639 4 H s 13 -0.962495 1 C py + 62 0.495055 2 O py 105 0.246963 3 H pz + 128 -0.246963 4 H pz 59 0.150844 2 O py + + Vector 11 Occ=0.000000D+00 E=-2.771565D-02 Symmetry=b1 + MO Center= -1.3D-14, -7.1D-15, -6.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.355328 1 C px 9 0.343888 1 C px + 15 0.276370 1 C px 6 0.240189 1 C px + 55 -0.199773 2 O px 58 -0.185610 2 O px + 61 -0.174024 2 O px 52 -0.154417 2 O px + 103 0.089844 3 H px 126 0.089844 4 H px + + Vector 12 Occ=0.000000D+00 E= 4.727904D-02 Symmetry=a1 + MO Center= 7.1D-16, 8.4D-15, 1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.398563 2 O s 5 -1.749339 1 C s + 17 -1.554009 1 C pz 14 -1.215511 1 C pz + 95 -0.975514 3 H s 118 -0.975514 4 H s + 50 0.831530 2 O s 63 -0.576262 2 O pz + 30 -0.500067 1 C d 0 60 -0.342645 2 O pz + + Vector 13 Occ=0.000000D+00 E= 9.433276D-02 Symmetry=b1 + MO Center= -2.7D-15, -6.2D-15, -6.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.450526 1 C px 61 -0.259569 2 O px + 103 -0.248829 3 H px 126 -0.248829 4 H px + 9 -0.185432 1 C px 58 0.178153 2 O px + 12 -0.169290 1 C px 6 -0.131072 1 C px + 26 0.063193 1 C d 1 31 0.039863 1 C d 1 + + Vector 14 Occ=0.000000D+00 E= 1.045800D-01 Symmetry=a1 + MO Center= -9.6D-15, 3.4D-15, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.336613 1 C s 4 6.826336 1 C s + 95 -3.902330 3 H s 118 -3.902330 4 H s + 51 -2.769225 2 O s 96 -2.287703 3 H s + 119 -2.287703 4 H s 14 -1.080514 1 C pz + 104 1.067409 3 H py 127 -1.067409 4 H py + + Vector 15 Occ=0.000000D+00 E= 1.042904D-01 Symmetry=b2 + MO Center= -6.7D-16, 3.9D-13, -6.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 5.917246 3 H s 119 -5.917246 4 H s + 95 5.208493 3 H s 118 -5.208493 4 H s + 16 -4.408763 1 C py 13 -3.268051 1 C py + 29 1.032003 1 C d -1 104 -0.884049 3 H py + 127 -0.884049 4 H py 105 0.459221 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.272288D-01 Symmetry=a1 + MO Center= -6.7D-16, 2.2D-14, 4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.181369 1 C s 51 -3.710989 2 O s + 63 2.620264 2 O pz 14 1.835381 1 C pz + 104 -0.952719 3 H py 127 0.952719 4 H py + 96 -0.820949 3 H s 119 -0.820949 4 H s + 60 0.672932 2 O pz 95 0.660441 3 H s + + Vector 17 Occ=0.000000D+00 E= 1.497457D-01 Symmetry=b2 + MO Center= 1.6D-29, 1.4D-14, -5.5D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 3.825534 3 H s 119 -3.825534 4 H s + 16 -3.395525 1 C py 62 2.772498 2 O py + 29 -1.791948 1 C d -1 105 1.069041 3 H pz + 128 -1.069041 4 H pz 95 -0.790409 3 H s + 118 0.790409 4 H s 59 0.683397 2 O py + + Vector 18 Occ=0.000000D+00 E= 1.711667D-01 Symmetry=b1 + MO Center= 3.1D-16, -4.6D-17, 8.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.744865 2 O px 15 -1.440444 1 C px + 31 0.839877 1 C d 1 12 -0.435051 1 C px + 103 -0.384525 3 H px 126 -0.384525 4 H px + 77 0.335193 2 O d 1 58 0.279157 2 O px + 26 0.190869 1 C d 1 55 -0.097209 2 O px + + Vector 19 Occ=0.000000D+00 E= 1.727316D-01 Symmetry=a1 + MO Center= -7.3D-16, 1.2D-15, -4.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.632090 2 O s 95 -2.041009 3 H s + 118 -2.041009 4 H s 5 1.812535 1 C s + 4 -1.554769 1 C s 14 -1.118509 1 C pz + 63 -1.092948 2 O pz 30 -0.917874 1 C d 0 + 50 0.840361 2 O s 104 -0.662117 3 H py + + Vector 20 Occ=0.000000D+00 E= 2.094666D-01 Symmetry=a2 + MO Center= 1.4D-15, 1.0D-14, -1.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.227875 3 H px 126 -1.227875 4 H px + 23 -0.176086 1 C d -2 111 -0.144671 3 H d -2 + 134 -0.144671 4 H d -2 100 0.110896 3 H px + 123 -0.110896 4 H px 28 -0.100871 1 C d -2 + 41 0.100283 1 C f -2 114 -0.079315 3 H d 1 + + Vector 21 Occ=0.000000D+00 E= 1.953905D-01 Symmetry=a1 + MO Center= 1.4D-15, -2.6D-14, -1.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.434849 2 O s 14 -2.703636 1 C pz + 17 -2.458826 1 C pz 5 -2.105792 1 C s + 95 -1.226105 3 H s 118 -1.226105 4 H s + 30 -1.167056 1 C d 0 50 0.992478 2 O s + 63 0.870396 2 O pz 32 -0.375274 1 C d 2 + + Vector 22 Occ=0.000000D+00 E= 2.332792D-01 Symmetry=b2 + MO Center= -1.1D-17, 3.0D-13, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.509812 1 C py 95 3.363406 3 H s + 118 -3.363406 4 H s 96 -3.300933 3 H s + 119 3.300933 4 H s 62 -3.266802 2 O py + 105 1.617847 3 H pz 128 -1.617847 4 H pz + 13 -1.571281 1 C py 104 -1.498105 3 H py + + Vector 23 Occ=0.000000D+00 E= 2.833815D-01 Symmetry=b1 + MO Center= 1.0D-14, 5.0D-13, -1.2D+00, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.294850 1 C px 103 -2.353863 3 H px + 126 -2.353863 4 H px 15 1.529487 1 C px + 61 -0.736280 2 O px 31 0.473166 1 C d 1 + 9 0.395922 1 C px 58 -0.348293 2 O px + 111 0.227752 3 H d -2 134 -0.227752 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 2.909286D-01 Symmetry=b2 + MO Center= 1.3D-26, 3.7D-14, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 7.046626 3 H s 118 -7.046626 4 H s + 13 -6.136233 1 C py 16 -5.137033 1 C py + 96 4.600478 3 H s 119 -4.600478 4 H s + 105 1.745602 3 H pz 128 -1.745602 4 H pz + 29 1.374417 1 C d -1 62 0.741501 2 O py + + Vector 25 Occ=0.000000D+00 E= 2.907278D-01 Symmetry=a1 + MO Center= -2.0D-15, -1.6D-12, -2.1D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.670203 2 O s 5 -4.704371 1 C s + 95 -4.603713 3 H s 118 -4.603713 4 H s + 63 -3.540568 2 O pz 105 -3.288062 3 H pz + 128 -3.288062 4 H pz 30 -2.841824 1 C d 0 + 32 -2.850893 1 C d 2 14 -1.481012 1 C pz + + Vector 26 Occ=0.000000D+00 E= 3.164047D-01 Symmetry=a1 + MO Center= -1.7D-15, 5.2D-13, -8.6D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 12.421827 1 C s 51 -8.613433 2 O s + 4 8.345596 1 C s 95 -4.314571 3 H s + 118 -4.314571 4 H s 63 1.830199 2 O pz + 50 -1.816814 2 O s 30 1.780269 1 C d 0 + 105 1.765558 3 H pz 128 1.765558 4 H pz + + Vector 27 Occ=0.000000D+00 E= 3.333868D-01 Symmetry=a1 + MO Center= 2.9D-18, 3.5D-15, -1.1D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.901727 1 C s 95 -10.799079 3 H s + 118 -10.799079 4 H s 14 -4.504141 1 C pz + 5 4.429261 1 C s 104 3.649094 3 H py + 127 -3.649094 4 H py 51 3.165734 2 O s + 105 -2.529598 3 H pz 128 -2.529598 4 H pz + + Vector 28 Occ=0.000000D+00 E= 3.420429D-01 Symmetry=a2 + MO Center= -9.4D-15, -1.7D-12, -6.5D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -3.479667 3 H px 126 3.479667 4 H px + 28 3.381506 1 C d -2 23 0.286994 1 C d -2 + 111 0.254138 3 H d -2 134 0.254138 4 H d -2 + 100 -0.201598 3 H px 114 0.200606 3 H d 1 + 123 0.201598 4 H px 137 -0.200606 4 H d 1 + + Vector 29 Occ=0.000000D+00 E= 3.526836D-01 Symmetry=b2 + MO Center= 8.4D-15, 1.8D-12, -1.1D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 24.647038 3 H s 118 -24.647038 4 H s + 13 -14.588744 1 C py 104 -7.809741 3 H py + 127 -7.809741 4 H py 29 3.357778 1 C d -1 + 105 2.632719 3 H pz 128 -2.632719 4 H pz + 94 1.725650 3 H s 117 -1.725650 4 H s + + Vector 30 Occ=0.000000D+00 E= 3.644483D-01 Symmetry=b1 + MO Center= 5.4D-16, 1.3D-12, -3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.907858 1 C d 1 61 2.082406 2 O px + 58 1.649304 2 O px 103 -1.472124 3 H px + 126 -1.472124 4 H px 77 0.557495 2 O d 1 + 26 0.470493 1 C d 1 15 -0.417552 1 C px + 44 0.250306 1 C f 1 100 -0.136829 3 H px + + Vector 31 Occ=0.000000D+00 E= 4.100574D-01 Symmetry=a1 + MO Center= -4.9D-17, -5.1D-13, -1.0D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.472370 1 C s 95 -5.387430 3 H s + 118 -5.387430 4 H s 105 -4.775984 3 H pz + 128 -4.775984 4 H pz 14 4.670679 1 C pz + 30 -4.414340 1 C d 0 5 3.831349 1 C s + 32 -3.030003 1 C d 2 60 1.995948 2 O pz + + Vector 32 Occ=0.000000D+00 E= 3.986734D-01 Symmetry=b2 + MO Center= 1.3D-15, -4.6D-13, -8.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.411974 1 C d -1 105 -3.118492 3 H pz + 128 3.118492 4 H pz 62 -1.622215 2 O py + 13 1.497433 1 C py 59 -1.501181 2 O py + 96 -1.230097 3 H s 119 1.230097 4 H s + 16 1.031960 1 C py 24 0.644155 1 C d -1 + + Vector 33 Occ=0.000000D+00 E= 5.072974D-01 Symmetry=b1 + MO Center= -2.6D-15, -7.3D-14, -6.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.984978 1 C px 103 -1.967647 3 H px + 126 -1.967647 4 H px 58 -1.586551 2 O px + 61 -1.090227 2 O px 77 -1.063791 2 O d 1 + 15 0.503321 1 C px 26 -0.411973 1 C d 1 + 44 -0.345761 1 C f 1 100 -0.316652 3 H px + + Vector 34 Occ=0.000000D+00 E= 4.773237D-01 Symmetry=a1 + MO Center= -1.1D-15, 4.8D-14, -6.7D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.244271 2 O s 95 -6.926051 3 H s + 118 -6.926051 4 H s 14 -5.530234 1 C pz + 30 -5.137353 1 C d 0 50 4.563978 2 O s + 105 -2.836243 3 H pz 128 -2.836243 4 H pz + 32 -2.249620 1 C d 2 94 1.248150 3 H s + + Vector 35 Occ=0.000000D+00 E= 5.655854D-01 Symmetry=a1 + MO Center= -1.9D-16, 4.1D-12, 2.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.345016 1 C s 95 -4.416566 3 H s + 118 -4.416566 4 H s 30 -3.928835 1 C d 0 + 105 -2.487290 3 H pz 128 -2.487290 4 H pz + 51 2.099002 2 O s 32 -2.028270 1 C d 2 + 60 1.820028 2 O pz 14 -1.781792 1 C pz + + Vector 36 Occ=0.000000D+00 E= 5.780409D-01 Symmetry=b2 + MO Center= -6.2D-16, -4.8D-12, -2.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 8.910111 1 C py 95 -8.828566 3 H s + 118 8.828566 4 H s 16 3.678903 1 C py + 59 -3.614026 2 O py 62 -3.109579 2 O py + 96 -2.883756 3 H s 119 2.883756 4 H s + 29 2.438621 1 C d -1 75 2.085954 2 O d -1 + + Vector 37 Occ=0.000000D+00 E= 6.097956D-01 Symmetry=a1 + MO Center= 1.2D-16, -1.5D-12, -1.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.796055 2 O s 95 -5.408279 3 H s + 118 -5.408279 4 H s 14 -5.264971 1 C pz + 30 -4.743157 1 C d 0 5 -4.166331 1 C s + 4 3.729564 1 C s 105 -3.161745 3 H pz + 128 -3.161745 4 H pz 50 2.989151 2 O s + + Vector 38 Occ=0.000000D+00 E= 6.858282D-01 Symmetry=b2 + MO Center= -1.8D-15, 2.1D-12, -5.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 29.222841 3 H s 118 -29.222841 4 H s + 13 -26.328871 1 C py 104 -4.951349 3 H py + 127 -4.951349 4 H py 105 4.068340 3 H pz + 128 -4.068340 4 H pz 29 3.941892 1 C d -1 + 16 -3.086529 1 C py 96 2.625804 3 H s + + Vector 39 Occ=0.000000D+00 E= 7.294922D-01 Symmetry=a2 + MO Center= 2.9D-15, 4.7D-14, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.141085 1 C d -2 74 -1.318086 2 O d -2 + 23 -0.844167 1 C d -2 103 -0.828924 3 H px + 126 0.828924 4 H px 41 0.559679 1 C f -2 + 111 -0.560005 3 H d -2 134 -0.560005 4 H d -2 + 100 0.183342 3 H px 123 -0.183342 4 H px + + Vector 40 Occ=0.000000D+00 E= 7.215705D-01 Symmetry=b1 + MO Center= 1.7D-15, 4.9D-13, 8.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.636900 2 O px 77 1.412504 2 O d 1 + 31 1.283826 1 C d 1 103 -0.693752 3 H px + 126 -0.693752 4 H px 15 -0.619417 1 C px + 9 -0.504212 1 C px 26 0.407377 1 C d 1 + 111 0.407370 3 H d -2 134 -0.407370 4 H d -2 + + Vector 41 Occ=0.000000D+00 E= 7.712632D-01 Symmetry=a1 + MO Center= -3.3D-15, 1.9D-12, -9.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 34.757738 1 C s 95 -15.176072 3 H s + 118 -15.176072 4 H s 5 10.524883 1 C s + 14 -8.198960 1 C pz 94 -4.557123 3 H s + 117 -4.557123 4 H s 51 -4.256681 2 O s + 50 -4.120786 2 O s 60 3.627570 2 O pz + + Vector 42 Occ=0.000000D+00 E= 7.303904D-01 Symmetry=a1 + MO Center= -1.3D-15, -3.1D-14, 2.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.221298 1 C s 51 -5.312621 2 O s + 30 3.363117 1 C d 0 32 3.320538 1 C d 2 + 50 -2.791070 2 O s 104 2.566198 3 H py + 127 -2.566198 4 H py 78 -1.470180 2 O d 2 + 105 1.343358 3 H pz 128 1.343358 4 H pz + + Vector 43 Occ=0.000000D+00 E= 7.639773D-01 Symmetry=a2 + MO Center= -5.4D-15, -5.5D-13, -4.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 2.547208 3 H px 126 -2.547208 4 H px + 28 -2.153531 1 C d -2 74 1.093498 2 O d -2 + 23 -1.069830 1 C d -2 111 -0.637882 3 H d -2 + 134 -0.637882 4 H d -2 114 -0.385448 3 H d 1 + 137 0.385448 4 H d 1 41 0.234698 1 C f -2 + + Vector 44 Occ=0.000000D+00 E= 7.754205D-01 Symmetry=b2 + MO Center= 1.4D-15, -5.5D-12, -2.9D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 1.662377 2 O d -1 24 1.250850 1 C d -1 + 105 0.937534 3 H pz 128 -0.937534 4 H pz + 59 -0.841568 2 O py 16 -0.820226 1 C py + 96 0.750780 3 H s 119 -0.750780 4 H s + 29 -0.716713 1 C d -1 101 -0.630012 3 H py + + Vector 45 Occ=0.000000D+00 E= 8.448667D-01 Symmetry=b2 + MO Center= 2.4D-15, 5.7D-12, -1.1D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 21.433746 3 H s 118 -21.433746 4 H s + 13 -16.978108 1 C py 104 -6.273889 3 H py + 127 -6.273889 4 H py 59 3.437495 2 O py + 94 3.039941 3 H s 117 -3.039941 4 H s + 42 -2.235040 1 C f -1 29 2.220006 1 C d -1 + + Vector 46 Occ=0.000000D+00 E= 8.525478D-01 Symmetry=b1 + MO Center= -6.2D-16, -1.2D-13, -1.1D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.978985 1 C px 103 -1.801451 3 H px + 126 -1.801451 4 H px 26 0.899729 1 C d 1 + 111 0.827617 3 H d -2 134 -0.827617 4 H d -2 + 15 0.724654 1 C px 9 0.593322 1 C px + 46 0.524717 1 C f 3 114 0.411487 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 8.521653D-01 Symmetry=a1 + MO Center= 4.5D-15, 5.7D-14, -7.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.287146 1 C s 95 -9.435576 3 H s + 118 -9.435576 4 H s 51 7.017571 2 O s + 14 -4.239961 1 C pz 94 -3.973185 3 H s + 117 -3.973185 4 H s 105 -3.260829 3 H pz + 128 -3.260829 4 H pz 60 -2.786300 2 O pz + + Vector 48 Occ=0.000000D+00 E= 8.990466D-01 Symmetry=b1 + MO Center= -1.0D-15, 8.0D-13, -6.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -1.593750 2 O d 1 12 1.551648 1 C px + 58 -1.548412 2 O px 31 1.147652 1 C d 1 + 114 -1.125496 3 H d 1 137 -1.125496 4 H d 1 + 26 -0.734694 1 C d 1 44 -0.611619 1 C f 1 + 103 -0.488415 3 H px 126 -0.488415 4 H px + + Vector 49 Occ=0.000000D+00 E= 9.181480D-01 Symmetry=a1 + MO Center= 1.6D-16, 1.7D-13, -7.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.300594 2 O s 60 -3.495171 2 O pz + 50 3.047136 2 O s 4 -2.881998 1 C s + 14 -2.036606 1 C pz 30 1.808854 1 C d 0 + 5 -1.625954 1 C s 63 -1.532717 2 O pz + 11 -1.322283 1 C pz 25 -1.259849 1 C d 0 + + Vector 50 Occ=0.000000D+00 E= 9.328213D-01 Symmetry=a2 + MO Center= 5.0D-17, -9.3D-13, -8.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.921426 3 H px 126 -1.921426 4 H px + 28 -1.738342 1 C d -2 114 -1.029089 3 H d 1 + 137 1.029089 4 H d 1 100 0.559024 3 H px + 123 -0.559024 4 H px 41 0.555988 1 C f -2 + 23 -0.454472 1 C d -2 74 -0.447264 2 O d -2 + + Vector 51 Occ=0.000000D+00 E= 9.487961D-01 Symmetry=b2 + MO Center= -7.6D-16, -9.2D-12, -1.3D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.772435 1 C py 59 -3.082837 2 O py + 10 -2.274621 1 C py 104 -2.054976 3 H py + 127 -2.054976 4 H py 24 1.567491 1 C d -1 + 94 1.559349 3 H s 117 -1.559349 4 H s + 95 1.536040 3 H s 118 -1.536040 4 H s + + Vector 52 Occ=0.000000D+00 E= 9.048600D-01 Symmetry=a1 + MO Center= 4.0D-15, 5.5D-13, 2.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 16.370524 1 C s 51 -6.945834 2 O s + 14 6.294302 1 C pz 50 -6.243408 2 O s + 5 4.890603 1 C s 95 -3.352648 3 H s + 118 -3.352648 4 H s 60 2.488152 2 O pz + 94 -2.374997 3 H s 117 -2.374997 4 H s + + Vector 53 Occ=0.000000D+00 E= 9.859029D-01 Symmetry=a1 + MO Center= -2.7D-16, 1.1D-11, -8.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.710428 1 C s 94 -3.706298 3 H s + 117 -3.706298 4 H s 95 -3.073675 3 H s + 118 -3.073675 4 H s 50 -2.520653 2 O s + 27 -1.370317 1 C d 2 43 1.319149 1 C f 0 + 115 -1.281818 3 H d 2 138 -1.281818 4 H d 2 + + Vector 54 Occ=0.000000D+00 E= 9.505324D-01 Symmetry=b1 + MO Center= -1.8D-16, 2.1D-13, -2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.038570 2 O px 31 2.291090 1 C d 1 + 77 1.355027 2 O d 1 103 -1.339392 3 H px + 126 -1.339392 4 H px 26 1.090364 1 C d 1 + 44 0.923180 1 C f 1 61 0.825570 2 O px + 46 0.533744 1 C f 3 55 -0.499610 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.013995D+00 Symmetry=a2 + MO Center= 9.9D-16, -9.4D-14, -1.0D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.357050 3 H d -2 134 1.357050 4 H d -2 + 41 -0.824342 1 C f -2 100 -0.772525 3 H px + 123 0.772525 4 H px 103 -0.617391 3 H px + 126 0.617391 4 H px 74 0.576865 2 O d -2 + 114 -0.239153 3 H d 1 137 0.239153 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 9.762218D-01 Symmetry=b2 + MO Center= 3.5D-16, -5.8D-12, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 6.030251 3 H s 118 -6.030251 4 H s + 29 5.073481 1 C d -1 59 -2.867224 2 O py + 13 -2.518982 1 C py 94 2.210965 3 H s + 117 -2.210965 4 H s 105 -1.857587 3 H pz + 128 1.857587 4 H pz 24 1.457371 1 C d -1 + + Vector 57 Occ=0.000000D+00 E= 1.154772D+00 Symmetry=b1 + MO Center= -2.7D-15, 2.3D-13, -6.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.268313 1 C px 58 -1.371281 2 O px + 9 1.309588 1 C px 77 -0.949922 2 O d 1 + 46 -0.710558 1 C f 3 103 -0.711742 3 H px + 126 -0.711742 4 H px 111 0.695629 3 H d -2 + 134 -0.695629 4 H d -2 26 -0.620869 1 C d 1 + + Vector 58 Occ=0.000000D+00 E= 1.150706D+00 Symmetry=a1 + MO Center= -4.3D-16, 8.1D-14, -3.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.226495 1 C d 0 60 -4.243302 2 O pz + 95 3.938916 3 H s 118 3.938916 4 H s + 105 3.406511 3 H pz 128 3.406511 4 H pz + 11 -3.323261 1 C pz 32 2.761036 1 C d 2 + 94 -2.715837 3 H s 117 -2.715837 4 H s + + Vector 59 Occ=0.000000D+00 E= 1.176672D+00 Symmetry=b2 + MO Center= -7.7D-16, 8.4D-13, -2.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 13.965783 1 C py 95 -11.526890 3 H s + 118 11.526890 4 H s 59 -7.134486 2 O py + 75 3.492342 2 O d -1 24 2.312714 1 C d -1 + 105 -2.107597 3 H pz 128 2.107597 4 H pz + 104 2.047841 3 H py 127 2.047841 4 H py + + Vector 60 Occ=0.000000D+00 E= 1.265882D+00 Symmetry=a1 + MO Center= 1.4D-16, 1.7D-13, -7.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.471798 1 C s 50 -3.216641 2 O s + 5 2.792144 1 C s 51 -2.764580 2 O s + 95 -1.527307 3 H s 118 -1.527307 4 H s + 60 1.466329 2 O pz 78 1.117315 2 O d 2 + 45 -1.074390 1 C f 2 105 1.002379 3 H pz + + Vector 61 Occ=0.000000D+00 E= 1.286114D+00 Symmetry=b1 + MO Center= -3.0D-15, -1.7D-14, -5.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.181128 1 C px 58 -3.819302 2 O px + 77 -1.973385 2 O d 1 26 -1.793654 1 C d 1 + 9 1.407326 1 C px 46 1.194137 1 C f 3 + 61 -1.046308 2 O px 103 -0.935916 3 H px + 126 -0.935916 4 H px 100 -0.893905 3 H px + + Vector 62 Occ=0.000000D+00 E= 1.326805D+00 Symmetry=a1 + MO Center= -1.7D-16, -3.9D-13, -2.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.475549 2 O s 14 -6.171156 1 C pz + 51 6.162067 2 O s 95 -4.598011 3 H s + 118 -4.598011 4 H s 4 -2.737896 1 C s + 60 -2.489387 2 O pz 43 -2.038381 1 C f 0 + 30 -1.680692 1 C d 0 11 -1.583916 1 C pz + + Vector 63 Occ=0.000000D+00 E= 1.362427D+00 Symmetry=b2 + MO Center= -8.5D-17, 2.8D-13, -4.5D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 10.597896 1 C py 95 -10.433871 3 H s + 118 10.433871 4 H s 59 -5.015540 2 O py + 104 2.973805 3 H py 127 2.973805 4 H py + 75 2.215205 2 O d -1 105 -1.492494 3 H pz + 128 1.492494 4 H pz 24 1.311442 1 C d -1 + + Vector 64 Occ=0.000000D+00 E= 1.401601D+00 Symmetry=a2 + MO Center= -5.7D-16, -1.4D-14, -5.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.198173 1 C f -2 28 1.831423 1 C d -2 + 103 -1.726367 3 H px 126 1.726367 4 H px + 74 -1.617940 2 O d -2 114 1.117499 3 H d 1 + 137 -1.117499 4 H d 1 23 0.846709 1 C d -2 + 100 0.373550 3 H px 123 -0.373550 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.457489D+00 Symmetry=b2 + MO Center= 1.5D-16, -2.7D-13, -5.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 26.358491 1 C py 95 -26.061985 3 H s + 118 26.061985 4 H s 94 -6.217188 3 H s + 117 6.217188 4 H s 104 4.459061 3 H py + 127 4.459061 4 H py 105 -3.636546 3 H pz + 128 3.636546 4 H pz 29 -3.396744 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.467303D+00 Symmetry=a1 + MO Center= -2.0D-16, 3.6D-13, -4.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.390614 1 C s 14 -11.223597 1 C pz + 95 -9.954198 3 H s 118 -9.954198 4 H s + 51 4.890697 2 O s 30 -4.178019 1 C d 0 + 60 3.898142 2 O pz 94 -3.515947 3 H s + 117 -3.515947 4 H s 50 2.961589 2 O s + + Vector 67 Occ=0.000000D+00 E= 1.518634D+00 Symmetry=b1 + MO Center= 1.3D-16, -4.1D-15, -6.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.183075 1 C px 44 -1.945896 1 C f 1 + 31 1.315549 1 C d 1 26 1.262196 1 C d 1 + 103 -1.235607 3 H px 111 1.232728 3 H d -2 + 126 -1.235607 4 H px 134 -1.232728 4 H d -2 + 114 -0.752558 3 H d 1 137 -0.752558 4 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.593829D+00 Symmetry=a1 + MO Center= -6.3D-17, -1.0D-12, -5.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 37.130138 1 C s 95 -10.221812 3 H s + 118 -10.221812 4 H s 50 -9.736136 2 O s + 94 -9.425460 3 H s 117 -9.425460 4 H s + 5 6.333791 1 C s 51 -4.851694 2 O s + 27 -4.659233 1 C d 2 60 3.140576 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.570221D+00 Symmetry=b2 + MO Center= -3.7D-17, 6.2D-13, -5.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 4.993235 3 H s 118 -4.993235 4 H s + 13 -4.159806 1 C py 24 3.412946 1 C d -1 + 94 3.127632 3 H s 117 -3.127632 4 H s + 29 2.783223 1 C d -1 59 -1.413034 2 O py + 104 -1.152911 3 H py 127 -1.152911 4 H py + + Vector 70 Occ=0.000000D+00 E= 1.695692D+00 Symmetry=b1 + MO Center= -2.2D-16, 7.0D-13, -3.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.877620 2 O px 26 2.780846 1 C d 1 + 100 -1.977114 3 H px 123 -1.977114 4 H px + 77 1.658502 2 O d 1 44 1.357190 1 C f 1 + 46 1.321842 1 C f 3 103 -1.093311 3 H px + 126 -1.093311 4 H px 114 0.975467 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.833698D+00 Symmetry=b2 + MO Center= 2.2D-16, 2.0D-12, -7.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.087054 3 H s 117 -7.087054 4 H s + 95 6.504331 3 H s 118 -6.504331 4 H s + 10 -6.138553 1 C py 24 5.419737 1 C d -1 + 101 -4.877281 3 H py 124 -4.877281 4 H py + 104 -2.674452 3 H py 127 -2.674452 4 H py + + Vector 72 Occ=0.000000D+00 E= 1.897966D+00 Symmetry=a2 + MO Center= 1.7D-16, -7.8D-13, -9.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.644291 1 C d -2 100 -3.447062 3 H px + 123 3.447062 4 H px 41 -2.349069 1 C f -2 + 111 1.420772 3 H d -2 134 1.420772 4 H d -2 + 103 -1.410821 3 H px 126 1.410821 4 H px + 28 0.717994 1 C d -2 74 0.580351 2 O d -2 + + Vector 73 Occ=0.000000D+00 E= 1.900009D+00 Symmetry=a1 + MO Center= 4.0D-18, 1.3D-12, -6.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.670378 2 O s 50 4.944791 2 O s + 30 -3.757152 1 C d 0 25 -3.480449 1 C d 0 + 5 -2.845052 1 C s 94 -2.668656 3 H s + 117 -2.668656 4 H s 105 -2.441541 3 H pz + 128 -2.441541 4 H pz 32 -2.379521 1 C d 2 + + Vector 74 Occ=0.000000D+00 E= 1.955413D+00 Symmetry=a1 + MO Center= -8.0D-17, -2.2D-12, -5.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 13.600226 1 C s 95 -7.979500 3 H s + 118 -7.979500 4 H s 50 5.448425 2 O s + 94 -5.296757 3 H s 117 -5.296757 4 H s + 14 -4.281901 1 C pz 11 -3.939132 1 C pz + 51 3.746607 2 O s 27 -2.822068 1 C d 2 + + Vector 75 Occ=0.000000D+00 E= 2.049778D+00 Symmetry=b2 + MO Center= 2.3D-15, -5.7D-13, -5.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.816524 1 C py 95 -14.249042 3 H s + 118 14.249042 4 H s 59 -6.830006 2 O py + 42 5.627035 1 C f -1 102 3.949919 3 H pz + 125 -3.949919 4 H pz 104 3.227107 3 H py + 127 3.227107 4 H py 75 2.346891 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.106042D+00 Symmetry=b1 + MO Center= 4.6D-18, -1.4D-13, 5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.064924 2 O f 3 46 -0.902560 1 C f 3 + 77 -0.497629 2 O d 1 9 0.455417 1 C px + 100 0.437096 3 H px 123 0.437096 4 H px + 72 0.406563 2 O d 1 90 0.240975 2 O f 1 + 111 0.238361 3 H d -2 134 -0.238361 4 H d -2 + + Vector 77 Occ=0.000000D+00 E= 2.150858D+00 Symmetry=b2 + MO Center= -5.6D-16, -1.3D-12, 4.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.422596 1 C py 42 3.976062 1 C f -1 + 59 -3.968302 2 O py 95 -3.194413 3 H s + 118 3.194413 4 H s 102 2.878327 3 H pz + 125 -2.878327 4 H pz 40 1.655452 1 C f -3 + 101 1.464036 3 H py 124 1.464036 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.136828D+00 Symmetry=a1 + MO Center= 1.6D-16, 1.2D-12, 1.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.534852 1 C s 94 -3.375589 3 H s + 117 -3.375589 4 H s 60 -2.998246 2 O pz + 11 -2.517423 1 C pz 95 -2.403326 3 H s + 118 -2.403326 4 H s 51 2.101144 2 O s + 27 -1.962186 1 C d 2 102 -1.782946 3 H pz + + Vector 79 Occ=0.000000D+00 E= 2.113144D+00 Symmetry=a2 + MO Center= -2.1D-15, 1.3D-13, 6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.276562 2 O d -2 28 0.999953 1 C d -2 + 74 -0.901250 2 O d -2 103 -0.734633 3 H px + 126 0.734633 4 H px 41 -0.456174 1 C f -2 + 87 0.306998 2 O f -2 100 -0.164370 3 H px + 123 0.164370 4 H px 114 -0.157505 3 H d 1 + + Vector 80 Occ=0.000000D+00 E= 2.323947D+00 Symmetry=b1 + MO Center= 3.3D-18, 7.9D-15, 6.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.115809 1 C f 1 9 1.100730 1 C px + 26 0.982435 1 C d 1 12 0.967828 1 C px + 46 0.958787 1 C f 3 90 0.939183 2 O f 1 + 100 -0.937670 3 H px 123 -0.937670 4 H px + 72 0.871854 2 O d 1 77 -0.763047 2 O d 1 + + Vector 81 Occ=0.000000D+00 E= 2.317143D+00 Symmetry=a1 + MO Center= 6.0D-17, 1.9D-13, 9.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.711157 2 O s 14 -4.790157 1 C pz + 4 -4.682619 1 C s 51 4.576094 2 O s + 25 -2.399172 1 C d 0 5 -1.807295 1 C s + 30 -1.534114 1 C d 0 76 -1.497750 2 O d 0 + 95 -1.413014 3 H s 118 -1.413014 4 H s + + Vector 82 Occ=0.000000D+00 E= 2.373681D+00 Symmetry=b2 + MO Center= -2.7D-17, -3.5D-13, 5.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 4.610249 3 H s 117 -4.610249 4 H s + 95 4.291823 3 H s 118 -4.291823 4 H s + 10 -4.186654 1 C py 24 2.814707 1 C d -1 + 29 2.705394 1 C d -1 59 -2.426966 2 O py + 13 -2.225612 1 C py 42 2.230789 1 C f -1 + + Vector 83 Occ=0.000000D+00 E= 2.426882D+00 Symmetry=a1 + MO Center= -1.7D-17, 5.9D-15, 2.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.571616 1 C s 95 -2.593117 3 H s + 118 -2.593117 4 H s 94 -2.123526 3 H s + 117 -2.123526 4 H s 25 1.825208 1 C d 0 + 50 -1.447596 2 O s 43 1.290317 1 C f 0 + 14 -1.188802 1 C pz 32 -1.116653 1 C d 2 + + Vector 84 Occ=0.000000D+00 E= 2.557859D+00 Symmetry=b1 + MO Center= 3.2D-18, -1.8D-14, 3.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.504919 2 O px 26 3.339727 1 C d 1 + 77 1.670490 2 O d 1 90 -1.304632 2 O f 1 + 100 -1.267285 3 H px 123 -1.267285 4 H px + 72 1.087406 2 O d 1 46 0.866270 1 C f 3 + 31 0.741328 1 C d 1 103 -0.737591 3 H px + + Vector 85 Occ=0.000000D+00 E= 2.605368D+00 Symmetry=a2 + MO Center= 8.6D-17, -1.2D-14, 4.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.944912 1 C f -2 87 1.679422 2 O f -2 + 74 -1.458032 2 O d -2 23 1.385462 1 C d -2 + 28 0.876862 1 C d -2 103 -0.656064 3 H px + 126 0.656064 4 H px 114 0.616090 3 H d 1 + 137 -0.616090 4 H d 1 69 -0.422278 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.646866D+00 Symmetry=a1 + MO Center= -3.5D-17, 2.0D-13, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -5.105382 2 O s 11 5.060124 1 C pz + 14 4.682669 1 C pz 60 4.225483 2 O pz + 51 -4.096141 2 O s 94 3.492871 3 H s + 117 3.492871 4 H s 95 1.619076 3 H s + 101 -1.624937 3 H py 118 1.619076 4 H s + + Vector 87 Occ=0.000000D+00 E= 2.736860D+00 Symmetry=b2 + MO Center= 1.8D-16, -2.2D-13, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.738587 1 C d -1 94 5.532216 3 H s + 117 -5.532216 4 H s 59 -5.077455 2 O py + 95 3.595308 3 H s 118 -3.595308 4 H s + 29 2.949204 1 C d -1 75 2.457816 2 O d -1 + 101 -1.855216 3 H py 124 -1.855216 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.729947D+00 Symmetry=a1 + MO Center= 4.5D-17, 5.1D-14, 3.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 8.288235 2 O s 11 -6.614600 1 C pz + 60 -6.348398 2 O pz 51 4.646247 2 O s + 94 -4.264625 3 H s 117 -4.264625 4 H s + 27 -3.133864 1 C d 2 14 -2.949469 1 C pz + 25 -2.915584 1 C d 0 76 2.273509 2 O d 0 + + Vector 89 Occ=0.000000D+00 E= 2.897178D+00 Symmetry=b2 + MO Center= -2.8D-16, 1.9D-13, -4.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.228874 1 C py 95 -4.005971 3 H s + 118 4.005971 4 H s 59 -3.323669 2 O py + 24 2.859080 1 C d -1 10 2.683735 1 C py + 75 1.424101 2 O d -1 105 -1.279555 3 H pz + 128 1.279555 4 H pz 104 1.216741 3 H py + + Vector 90 Occ=0.000000D+00 E= 2.936117D+00 Symmetry=b1 + MO Center= -2.0D-18, 1.8D-14, -2.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.724450 2 O px 9 -4.102026 1 C px + 12 -3.581546 1 C px 26 2.462660 1 C d 1 + 77 2.285001 2 O d 1 6 1.124188 1 C px + 44 1.013605 1 C f 1 90 -0.990105 2 O f 1 + 72 0.952708 2 O d 1 31 0.826714 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 2.995012D+00 Symmetry=a1 + MO Center= 2.0D-17, 9.8D-14, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.423823 1 C s 60 3.303517 2 O pz + 95 -2.745198 3 H s 118 -2.745198 4 H s + 50 -2.473213 2 O s 11 2.214849 1 C pz + 43 -1.569868 1 C f 0 30 -1.507208 1 C d 0 + 5 1.419526 1 C s 2 1.369062 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.045490D+00 Symmetry=a2 + MO Center= 8.2D-16, -3.1D-14, -7.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.212924 1 C d -2 18 -0.917265 1 C d -2 + 28 -0.395540 1 C d -2 41 -0.349118 1 C f -2 + 97 -0.277713 3 H px 120 0.277713 4 H px + 100 -0.251272 3 H px 123 0.251272 4 H px + 106 0.230121 3 H d -2 129 0.230121 4 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.264611D+00 Symmetry=b1 + MO Center= 9.6D-18, 3.5D-14, -6.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.725778 1 C f 3 12 0.710288 1 C px + 9 0.601081 1 C px 100 -0.575886 3 H px + 123 -0.575886 4 H px 21 0.482255 1 C d 1 + 37 -0.458766 1 C f 1 90 -0.428166 2 O f 1 + 111 0.411960 3 H d -2 134 -0.411960 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.293159D+00 Symmetry=a1 + MO Center= 2.1D-17, -5.0D-14, -4.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.383567 1 C s 11 -2.484286 1 C pz + 94 -2.117902 3 H s 117 -2.117902 4 H s + 14 -2.020434 1 C pz 95 -1.594045 3 H s + 118 -1.594045 4 H s 50 1.580299 2 O s + 60 -1.443933 2 O pz 51 1.195688 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.389513D+00 Symmetry=b1 + MO Center= -2.0D-17, -1.3D-13, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.709561 1 C d 1 58 0.719720 2 O px + 37 0.711574 1 C f 1 39 0.703839 1 C f 3 + 100 -0.548658 3 H px 123 -0.548658 4 H px + 21 -0.526730 1 C d 1 44 -0.511617 1 C f 1 + 77 0.475404 2 O d 1 111 0.438632 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.409672D+00 Symmetry=b2 + MO Center= 6.6D-16, 9.8D-14, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.501323 1 C py 95 -6.456205 3 H s + 118 6.456205 4 H s 94 -4.195425 3 H s + 117 4.195425 4 H s 10 3.192455 1 C py + 24 -3.077097 1 C d -1 29 -1.771970 1 C d -1 + 102 -1.298160 3 H pz 125 1.298160 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.475517D+00 Symmetry=a2 + MO Center= 2.6D-16, 1.1D-13, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.397374 1 C d -2 34 -0.994196 1 C f -2 + 100 -0.949449 3 H px 123 0.949449 4 H px + 111 0.571581 3 H d -2 134 0.571581 4 H d -2 + 18 -0.487150 1 C d -2 109 0.382901 3 H d 1 + 132 -0.382901 4 H d 1 103 -0.278936 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.516989D+00 Symmetry=a1 + MO Center= -3.9D-18, -6.8D-13, -7.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 17.884090 1 C s 95 -5.876840 3 H s + 118 -5.876840 4 H s 94 -4.498626 3 H s + 117 -4.498626 4 H s 14 -3.977505 1 C pz + 27 -3.218272 1 C d 2 50 -3.066645 2 O s + 60 2.691540 2 O pz 5 2.120456 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.553316D+00 Symmetry=b2 + MO Center= -5.1D-16, 5.6D-13, -6.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -16.091540 3 H s 118 16.091540 4 H s + 13 15.993804 1 C py 94 -7.675582 3 H s + 117 7.675582 4 H s 10 7.295144 1 C py + 59 -3.785035 2 O py 104 3.506048 3 H py + 127 3.506048 4 H py 101 2.850012 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.746181D+00 Symmetry=a1 + MO Center= -1.6D-17, -6.3D-13, -7.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.642839 1 C s 94 -2.845151 3 H s + 117 -2.845151 4 H s 50 -1.723866 2 O s + 27 -1.713905 1 C d 2 3 -1.057500 1 C s + 43 0.932814 1 C f 0 45 0.893187 1 C f 2 + 2 -0.763045 1 C s 95 -0.755717 3 H s + + Vector 101 Occ=0.000000D+00 E= 3.784441D+00 Symmetry=b2 + MO Center= -9.2D-16, 7.6D-13, -5.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.025489 1 C py 95 -4.403905 3 H s + 118 4.403905 4 H s 59 -3.904813 2 O py + 10 -3.690808 1 C py 94 2.527824 3 H s + 117 -2.527824 4 H s 24 2.251818 1 C d -1 + 101 -2.104519 3 H py 124 -2.104519 4 H py + + Vector 102 Occ=0.000000D+00 E= 3.862028D+00 Symmetry=b1 + MO Center= 2.7D-18, -9.2D-15, 4.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.570632 1 C px 21 -0.919387 1 C d 1 + 44 0.900984 1 C f 1 55 0.862247 2 O px + 90 0.793726 2 O f 1 37 -0.739060 1 C f 1 + 72 -0.719536 2 O d 1 52 -0.714169 2 O px + 58 -0.653857 2 O px 100 -0.465815 3 H px + + Vector 103 Occ=0.000000D+00 E= 3.961655D+00 Symmetry=b2 + MO Center= 2.7D-16, -1.3D-13, -6.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.841530 1 C py 94 -7.156182 3 H s + 117 7.156182 4 H s 95 -5.874368 3 H s + 118 5.874368 4 H s 13 4.559433 1 C py + 24 -4.130556 1 C d -1 101 3.161489 3 H py + 124 3.161489 4 H py 104 1.827190 3 H py + + Vector 104 Occ=0.000000D+00 E= 3.989236D+00 Symmetry=a1 + MO Center= 3.2D-17, -8.9D-14, -5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.722411 1 C s 11 -4.139560 1 C pz + 94 -3.349707 3 H s 117 -3.349707 4 H s + 95 -1.944386 3 H s 118 -1.944386 4 H s + 60 -1.801149 2 O pz 30 1.574355 1 C d 0 + 14 -1.515740 1 C pz 101 1.425915 3 H py + + Vector 105 Occ=0.000000D+00 E= 4.013114D+00 Symmetry=a2 + MO Center= 2.0D-16, -7.9D-14, -8.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.950512 3 H px 123 -0.950512 4 H px + 23 -0.793758 1 C d -2 34 0.704699 1 C f -2 + 109 0.580829 3 H d 1 132 -0.580829 4 H d 1 + 103 0.564198 3 H px 126 -0.564198 4 H px + 87 0.517167 2 O f -2 28 -0.487466 1 C d -2 + + Vector 106 Occ=0.000000D+00 E= 4.037205D+00 Symmetry=b2 + MO Center= -4.8D-17, 1.6D-13, -6.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.257204 1 C py 94 -3.737023 3 H s + 117 3.737023 4 H s 24 -2.282581 1 C d -1 + 101 2.289166 3 H py 124 2.289166 4 H py + 102 -1.578677 3 H pz 125 1.578677 4 H pz + 42 -1.055411 1 C f -1 13 -0.924842 1 C py + + Vector 107 Occ=0.000000D+00 E= 4.071866D+00 Symmetry=a1 + MO Center= -8.3D-18, -1.1D-13, -1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.664974 1 C pz 50 -4.209480 2 O s + 25 3.295325 1 C d 0 51 -3.176872 2 O s + 30 2.759302 1 C d 0 60 -2.720829 2 O pz + 95 2.653595 3 H s 118 2.653595 4 H s + 4 2.161030 1 C s 76 1.855857 2 O d 0 + + Vector 108 Occ=0.000000D+00 E= 4.207574D+00 Symmetry=b1 + MO Center= -4.6D-19, 1.1D-13, -8.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.815054 1 C px 31 0.772057 1 C d 1 + 26 0.699106 1 C d 1 37 0.622172 1 C f 1 + 100 -0.593399 3 H px 109 0.591138 3 H d 1 + 123 -0.593399 4 H px 132 0.591138 4 H d 1 + 58 0.572775 2 O px 103 -0.555381 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.411234D+00 Symmetry=a1 + MO Center= 4.9D-18, -4.7D-14, -6.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.506795 1 C pz 50 -3.067422 2 O s + 51 -1.997012 2 O s 11 1.823480 1 C pz + 57 1.272127 2 O pz 95 1.265948 3 H s + 118 1.265948 4 H s 30 1.129129 1 C d 0 + 25 0.986494 1 C d 0 76 0.935164 2 O d 0 + + Vector 110 Occ=0.000000D+00 E= 4.504403D+00 Symmetry=b1 + MO Center= 1.1D-16, 1.9D-12, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.038416 3 H px 123 2.038416 4 H px + 9 -1.820904 1 C px 12 -1.761010 1 C px + 26 -1.154742 1 C d 1 46 -1.063091 1 C f 3 + 97 -0.920970 3 H px 120 -0.920970 4 H px + 103 0.606420 3 H px 126 0.606420 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.547646D+00 Symmetry=a2 + MO Center= -5.1D-17, -1.8D-12, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.532158 3 H px 123 -2.532158 4 H px + 23 -2.283090 1 C d -2 41 1.199393 1 C f -2 + 97 -0.885195 3 H px 120 0.885195 4 H px + 111 -0.663024 3 H d -2 134 -0.663024 4 H d -2 + 106 -0.492251 3 H d -2 129 -0.492251 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.609325D+00 Symmetry=a1 + MO Center= -3.7D-18, -9.7D-15, -8.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -4.505271 2 O s 4 4.194176 1 C s + 25 3.873172 1 C d 0 11 2.295633 1 C pz + 51 -2.250075 2 O s 102 2.225099 3 H pz + 125 2.225099 4 H pz 27 1.726598 1 C d 2 + 5 1.710065 1 C s 60 1.699204 2 O pz + + Vector 113 Occ=0.000000D+00 E= 4.856468D+00 Symmetry=b1 + MO Center= -4.2D-19, 2.4D-14, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.596482 1 C px 55 -1.394616 2 O px + 58 -1.332480 2 O px 26 -1.199950 1 C d 1 + 72 -1.103326 2 O d 1 37 -1.000078 1 C f 1 + 77 -0.899297 2 O d 1 90 0.821720 2 O f 1 + 52 0.705817 2 O px 39 0.698470 1 C f 3 + + Vector 114 Occ=0.000000D+00 E= 4.806990D+00 Symmetry=b2 + MO Center= -5.2D-20, 3.2D-14, -9.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.670709 1 C py 95 -3.049280 3 H s + 118 3.049280 4 H s 13 2.921733 1 C py + 94 -2.208182 3 H s 117 2.208182 4 H s + 59 -2.114527 2 O py 42 1.752746 1 C f -1 + 56 -1.667884 2 O py 101 1.655414 3 H py + + Vector 115 Occ=0.000000D+00 E= 4.954851D+00 Symmetry=b2 + MO Center= -6.4D-17, 7.9D-13, -1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.964248 3 H pz 125 -3.964248 4 H pz + 42 3.506979 1 C f -1 10 -2.682061 1 C py + 24 -1.903111 1 C d -1 59 -1.755496 2 O py + 13 1.680535 1 C py 101 1.413513 3 H py + 124 1.413513 4 H py 95 -1.352542 3 H s + + Vector 116 Occ=0.000000D+00 E= 4.965132D+00 Symmetry=b1 + MO Center= 1.5D-19, 2.9D-14, -3.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.906791 1 C d 1 58 1.370745 2 O px + 55 1.262599 2 O px 72 0.949461 2 O d 1 + 100 -0.848768 3 H px 123 -0.848768 4 H px + 77 0.810409 2 O d 1 39 0.805552 1 C f 3 + 90 -0.714954 2 O f 1 37 0.679151 1 C f 1 + + Vector 117 Occ=0.000000D+00 E= 5.100636D+00 Symmetry=a2 + MO Center= 3.5D-18, -9.8D-14, -8.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.111402 1 C f -2 106 -0.829972 3 H d -2 + 129 -0.829972 4 H d -2 18 -0.749263 1 C d -2 + 97 0.512846 3 H px 120 -0.512846 4 H px + 103 -0.420328 3 H px 126 0.420328 4 H px + 28 0.362827 1 C d -2 87 0.360597 2 O f -2 + + Vector 118 Occ=0.000000D+00 E= 5.135488D+00 Symmetry=a1 + MO Center= -1.6D-18, -5.2D-13, -9.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.329771 1 C d 0 102 1.938164 3 H pz + 125 1.938164 4 H pz 27 1.794169 1 C d 2 + 50 -1.153407 2 O s 14 -1.052238 1 C pz + 4 -1.032636 1 C s 11 -0.888679 1 C pz + 101 0.737079 3 H py 124 -0.737079 4 H py + + Vector 119 Occ=0.000000D+00 E= 5.175202D+00 Symmetry=b2 + MO Center= 9.7D-18, -2.6D-14, -9.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.532803 3 H s 118 -2.532803 4 H s + 101 -2.314880 3 H py 124 -2.314880 4 H py + 94 1.499294 3 H s 117 -1.499294 4 H s + 13 -1.432501 1 C py 42 -1.417459 1 C f -1 + 59 1.064303 2 O py 10 -0.924399 1 C py + + Vector 120 Occ=0.000000D+00 E= 5.219514D+00 Symmetry=a1 + MO Center= 2.0D-18, -2.4D-13, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.897285 1 C s 11 -2.234813 1 C pz + 95 -2.061643 3 H s 118 -2.061643 4 H s + 50 1.940337 2 O s 14 -1.451298 1 C pz + 57 -1.371314 2 O pz 94 -0.938272 3 H s + 117 -0.938272 4 H s 3 -0.933430 1 C s + + Vector 121 Occ=0.000000D+00 E= 5.723023D+00 Symmetry=a1 + MO Center= -1.0D-18, -2.0D-14, -6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.510718 2 O s 11 -5.189947 1 C pz + 51 2.984503 2 O s 60 -2.825368 2 O pz + 94 -2.774100 3 H s 117 -2.774100 4 H s + 95 -2.733490 3 H s 118 -2.733490 4 H s + 14 -2.552326 1 C pz 101 2.264644 3 H py + + Vector 122 Occ=0.000000D+00 E= 5.927000D+00 Symmetry=b2 + MO Center= -6.4D-18, 6.1D-13, -2.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.103789 3 H s 117 -6.103789 4 H s + 10 -4.946246 1 C py 24 4.165092 1 C d -1 + 59 -3.690703 2 O py 102 2.785493 3 H pz + 125 -2.785493 4 H pz 95 2.212539 3 H s + 118 -2.212539 4 H s 101 -2.054551 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.028823D+00 Symmetry=a1 + MO Center= -4.6D-18, -6.6D-13, 8.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.264242 2 O s 11 -8.154436 1 C pz + 94 -5.174477 3 H s 117 -5.174477 4 H s + 60 -5.061170 2 O pz 51 4.727527 2 O s + 14 -4.258797 1 C pz 57 -2.751833 2 O pz + 95 -2.432314 3 H s 118 -2.432314 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.297564D+00 Symmetry=b2 + MO Center= 9.2D-17, -1.1D-14, 3.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -5.871667 3 H s 118 5.871667 4 H s + 10 5.607249 1 C py 13 5.412281 1 C py + 94 -5.356284 3 H s 117 5.356284 4 H s + 101 2.039434 3 H py 124 2.039434 4 H py + 24 -1.951126 1 C d -1 104 1.367962 3 H py + + Vector 125 Occ=0.000000D+00 E= 6.315079D+00 Symmetry=b1 + MO Center= 1.2D-18, -1.6D-15, 6.7D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.216897 2 O f 3 92 -0.675838 2 O f 3 + 46 0.421730 1 C f 3 100 -0.355949 3 H px + 123 -0.355949 4 H px 26 0.256990 1 C d 1 + 12 0.236977 1 C px 9 0.197944 1 C px + 58 0.125156 2 O px 44 0.114575 1 C f 1 + + Vector 126 Occ=0.000000D+00 E= 6.384234D+00 Symmetry=b2 + MO Center= 7.2D-18, 5.7D-14, -5.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 10.265897 1 C py 94 -9.391045 3 H s + 117 9.391045 4 H s 95 -8.358773 3 H s + 118 8.358773 4 H s 13 7.603629 1 C py + 101 4.176605 3 H py 124 4.176605 4 H py + 24 -3.349541 1 C d -1 102 -2.093113 3 H pz + + Vector 127 Occ=0.000000D+00 E= 6.655502D+00 Symmetry=a2 + MO Center= -5.1D-17, 3.5D-17, 6.7D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.272819 2 O f -2 87 -0.942894 2 O f -2 + 41 -0.850819 1 C f -2 74 0.737281 2 O d -2 + 23 -0.475575 1 C d -2 28 -0.388021 1 C d -2 + 34 0.329507 1 C f -2 103 0.230715 3 H px + 126 -0.230715 4 H px 100 -0.221539 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.689626D+00 Symmetry=a1 + MO Center= -9.9D-18, 5.6D-15, 5.3D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.585895 2 O s 84 1.233323 2 O f 2 + 4 -1.167914 1 C s 11 -1.082057 1 C pz + 51 0.930777 2 O s 27 -0.873089 1 C d 2 + 91 -0.864784 2 O f 2 60 -0.685404 2 O pz + 78 0.575469 2 O d 2 45 -0.533347 1 C f 2 + + Vector 129 Occ=0.000000D+00 E= 6.866538D+00 Symmetry=b1 + MO Center= -2.0D-17, -5.5D-14, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.304816 2 O f 1 58 1.161849 2 O px + 77 0.737218 2 O d 1 90 -0.721246 2 O f 1 + 26 0.653433 1 C d 1 37 -0.532142 1 C f 1 + 12 -0.517954 1 C px 21 -0.421078 1 C d 1 + 55 -0.365971 2 O px 44 0.323430 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 6.871939D+00 Symmetry=a2 + MO Center= -2.5D-17, 5.6D-14, 6.2D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.219819 2 O d -2 69 -0.992479 2 O d -2 + 41 0.443878 1 C f -2 28 -0.366691 1 C d -2 + 103 0.307085 3 H px 126 -0.307085 4 H px + 87 0.286284 2 O f -2 100 0.219223 3 H px + 123 -0.219223 4 H px 74 0.193137 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 6.904422D+00 Symmetry=a1 + MO Center= 1.5D-17, -1.6D-14, 6.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.913432 2 O s 11 -1.786978 1 C pz + 60 -1.713209 2 O pz 51 1.480937 2 O s + 68 -1.123195 2 O d 2 4 -1.072455 1 C s + 25 -1.046938 1 C d 0 5 -1.019874 1 C s + 94 -0.974487 3 H s 117 -0.974487 4 H s + + Vector 132 Occ=0.000000D+00 E= 7.152938D+00 Symmetry=a1 + MO Center= 1.1D-18, 6.8D-15, 5.3D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.704724 1 C s 50 3.397313 2 O s + 14 -3.166614 1 C pz 11 -2.931688 1 C pz + 95 -2.469050 3 H s 118 -2.469050 4 H s + 94 -2.207302 3 H s 117 -2.207302 4 H s + 51 2.096196 2 O s 57 -1.702076 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.273232D+00 Symmetry=b1 + MO Center= 1.5D-18, -5.4D-17, 6.6D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.007847 2 O px 72 1.718093 2 O d 1 + 26 1.643689 1 C d 1 9 -1.378766 1 C px + 67 -1.275710 2 O d 1 55 0.658838 2 O px + 12 -0.593426 1 C px 77 0.591560 2 O d 1 + 90 -0.555315 2 O f 1 44 0.501953 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.426093D+00 Symmetry=b2 + MO Center= -5.3D-19, 1.2D-14, 5.6D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.972992 1 C py 59 -2.876210 2 O py + 10 2.286499 1 C py 95 -2.220659 3 H s + 118 2.220659 4 H s 70 2.190014 2 O d -1 + 24 1.581233 1 C d -1 56 -1.479626 2 O py + 35 1.460823 1 C f -1 42 1.279537 1 C f -1 + + Vector 135 Occ=0.000000D+00 E= 7.461839D+00 Symmetry=a1 + MO Center= -5.8D-18, 3.4D-14, 6.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.071352 2 O s 60 -2.735869 2 O pz + 11 -2.585231 1 C pz 71 1.655912 2 O d 0 + 51 1.267703 2 O s 66 -1.225623 2 O d 0 + 94 -1.160768 3 H s 117 -1.160768 4 H s + 14 -1.142415 1 C pz 4 -1.109603 1 C s + + Vector 136 Occ=0.000000D+00 E= 7.475270D+00 Symmetry=b2 + MO Center= -5.5D-19, -4.6D-14, 3.2D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.653509 1 C py 95 -2.867142 3 H s + 118 2.867142 4 H s 59 -2.349899 2 O py + 24 1.878571 1 C d -1 10 1.322495 1 C py + 75 1.105184 2 O d -1 35 -1.097421 1 C f -1 + 65 -0.933371 2 O d -1 81 0.898832 2 O f -1 + + Vector 137 Occ=0.000000D+00 E= 1.466592D+01 Symmetry=a1 + MO Center= -1.4D-20, -6.3D-15, 3.9D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.542399 1 C s 48 -7.174728 2 O s + 47 -4.509569 2 O s 25 3.813996 1 C d 0 + 57 3.101203 2 O pz 49 2.497578 2 O s + 94 -2.449888 3 H s 117 -2.449888 4 H s + 3 -1.926092 1 C s 95 -1.891186 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.627852D+01 Symmetry=a1 + MO Center= -2.4D-20, -1.1D-13, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.865460 1 C s 2 14.802898 1 C s + 1 8.040329 1 C s 94 -6.313453 3 H s + 117 -6.313453 4 H s 95 -6.183131 3 H s + 118 -6.183131 4 H s 60 5.397434 2 O pz + 50 -5.219472 2 O s 101 3.128046 3 H py + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-2.083895D+01 Symmetry=a1 + MO Center= 1.2D-30, -4.6D-18, 6.8D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.976205 2 O s 49 0.041788 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.151134D+01 Symmetry=a1 + MO Center= -2.5D-18, -5.9D-17, -5.3D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978793 1 C s 3 0.042525 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.571386D+00 Symmetry=a1 + MO Center= -2.5D-17, -7.9D-17, 3.0D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.452289 2 O s 2 0.270571 1 C s + 50 0.233386 2 O s 4 0.120001 1 C s + 49 0.117552 2 O s 57 -0.116494 2 O pz + 8 0.105620 1 C pz 54 -0.089389 2 O pz + 11 0.080817 1 C pz 3 0.056404 1 C s + + Vector 4 Occ=1.000000D+00 E=-1.018280D+00 Symmetry=a1 + MO Center= -3.8D-17, 3.6D-16, -3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.415048 1 C s 48 -0.270124 2 O s + 4 0.258601 1 C s 50 -0.248443 2 O s + 57 -0.145463 2 O pz 54 -0.121622 2 O pz + 11 -0.100382 1 C pz 3 0.095138 1 C s + 94 0.092871 3 H s 117 0.092871 4 H s + + Vector 5 Occ=1.000000D+00 E=-7.936757D-01 Symmetry=b2 + MO Center= 4.1D-31, 9.3D-16, -6.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.385746 1 C py 7 0.271633 1 C py + 13 0.222915 1 C py 95 -0.129848 3 H s + 118 0.129848 4 H s 93 0.122960 3 H s + 116 -0.122960 4 H s 94 0.116351 3 H s + 117 -0.116351 4 H s 56 0.100154 2 O py + + Vector 6 Occ=1.000000D+00 E=-8.424922D-01 Symmetry=a1 + MO Center= -2.1D-15, -2.0D-16, 2.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.347064 2 O pz 54 0.283567 2 O pz + 11 -0.252627 1 C pz 50 0.227306 2 O s + 8 -0.215360 1 C pz 60 0.169369 2 O pz + 48 0.162391 2 O s 4 0.150290 1 C s + 14 -0.081609 1 C pz 94 0.080281 3 H s + + Vector 7 Occ=1.000000D+00 E=-7.407736D-01 Symmetry=b1 + MO Center= 2.4D-15, 1.4D-16, 3.1D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.377247 2 O px 52 0.291656 2 O px + 9 0.244274 1 C px 58 0.243221 2 O px + 6 0.178858 1 C px 12 0.081702 1 C px + 26 -0.042330 1 C d 1 72 0.033149 2 O d 1 + + Vector 8 Occ=1.000000D+00 E=-7.234930D-02 Symmetry=b1 + MO Center= -2.1D-17, -5.4D-18, -6.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.326996 1 C px 61 -0.184952 2 O px + 103 -0.172770 3 H px 126 -0.172770 4 H px + 9 -0.168509 1 C px 6 -0.119978 1 C px + 58 0.079696 2 O px 12 -0.050695 1 C px + 26 0.032684 1 C d 1 + + Vector 9 Occ=0.000000D+00 E=-1.187678D-02 Symmetry=a1 + MO Center= 3.7D-17, -5.3D-16, -1.1D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.705200 1 C s 5 1.537100 1 C s + 96 -1.076573 3 H s 119 -1.076573 4 H s + 95 -0.843778 3 H s 118 -0.843778 4 H s + 14 -0.419410 1 C pz 17 -0.372525 1 C pz + 94 -0.212322 3 H s 117 -0.212322 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.566894D-02 Symmetry=b2 + MO Center= 1.1D-30, 2.8D-15, -1.5D+00, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 3.913483 3 H s 119 -3.913483 4 H s + 16 -1.576693 1 C py 95 1.067462 3 H s + 118 -1.067462 4 H s 13 -0.920890 1 C py + 62 0.406262 2 O py 105 0.263288 3 H pz + 128 -0.263288 4 H pz 104 -0.186010 3 H py + + Vector 11 Occ=0.000000D+00 E=-9.334183D-02 Symmetry=b2 + MO Center= -4.6D-16, -5.0D-16, 2.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.368258 2 O py 56 0.347667 2 O py + 53 0.269077 2 O py 62 0.219575 2 O py + 94 -0.137801 3 H s 117 0.137801 4 H s + 95 -0.099642 3 H s 118 0.099642 4 H s + 13 -0.095027 1 C py 93 -0.082154 3 H s + + Vector 12 Occ=0.000000D+00 E= 3.831408D-02 Symmetry=a1 + MO Center= -1.2D-16, 2.2D-15, -4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.164653 2 O s 5 -2.145834 1 C s + 17 -1.589482 1 C pz 14 -1.102876 1 C pz + 50 0.751227 2 O s 4 -0.574343 1 C s + 95 -0.560636 3 H s 118 -0.560636 4 H s + 30 -0.406533 1 C d 0 63 -0.394108 2 O pz + + Vector 13 Occ=0.000000D+00 E=-4.931609D-02 Symmetry=b1 + MO Center= -1.8D-15, -2.9D-15, -4.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.379378 1 C px 12 0.380855 1 C px + 58 -0.280173 2 O px 61 -0.275371 2 O px + 55 -0.263561 2 O px 6 0.253694 1 C px + 15 0.251036 1 C px 52 -0.202421 2 O px + 103 0.058755 3 H px 126 0.058755 4 H px + + Vector 14 Occ=0.000000D+00 E= 9.886709D-02 Symmetry=a1 + MO Center= 8.1D-16, -2.0D-11, -1.6D+00, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.798401 1 C s 4 6.255158 1 C s + 95 -3.962474 3 H s 118 -3.962474 4 H s + 51 -2.705954 2 O s 96 -2.435078 3 H s + 119 -2.435078 4 H s 14 -1.086788 1 C pz + 104 0.916703 3 H py 127 -0.916703 4 H py + + Vector 15 Occ=0.000000D+00 E= 1.008683D-01 Symmetry=b2 + MO Center= 2.0D-15, 2.0D-11, -1.1D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 6.635909 3 H s 119 -6.635909 4 H s + 16 -4.999207 1 C py 95 4.868525 3 H s + 118 -4.868525 4 H s 13 -3.236427 1 C py + 29 0.866800 1 C d -1 104 -0.751361 3 H py + 127 -0.751361 4 H py 105 0.509807 3 H pz + + Vector 16 Occ=0.000000D+00 E= 1.254330D-01 Symmetry=a1 + MO Center= -1.5D-17, 4.5D-15, 5.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.949607 1 C s 51 -3.803300 2 O s + 63 2.655365 2 O pz 14 1.930290 1 C pz + 104 -1.021847 3 H py 127 1.021847 4 H py + 95 0.942524 3 H s 118 0.942524 4 H s + 96 -0.754269 3 H s 119 -0.754269 4 H s + + Vector 17 Occ=0.000000D+00 E= 1.667687D-01 Symmetry=b2 + MO Center= 3.0D-28, 4.4D-13, 2.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -3.289483 3 H s 119 3.289483 4 H s + 62 -3.179099 2 O py 16 3.128659 1 C py + 29 2.396520 1 C d -1 95 2.326854 3 H s + 118 -2.326854 4 H s 105 -0.974566 3 H pz + 128 0.974566 4 H pz 59 -0.694938 2 O py + + Vector 18 Occ=0.000000D+00 E= 1.555440D-01 Symmetry=b1 + MO Center= 9.7D-16, -1.7D-17, 6.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.731974 2 O px 15 -1.491320 1 C px + 31 0.809409 1 C d 1 12 -0.373592 1 C px + 103 -0.365946 3 H px 126 -0.365946 4 H px + 77 0.330534 2 O d 1 26 0.196014 1 C d 1 + 58 0.196023 2 O px 55 -0.119669 2 O px + + Vector 19 Occ=0.000000D+00 E= 1.533180D-01 Symmetry=a1 + MO Center= -1.3D-15, 6.2D-15, -4.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.019067 1 C s 51 -2.059374 2 O s + 63 1.211800 2 O pz 95 1.076518 3 H s + 118 1.076518 4 H s 50 -0.966647 2 O s + 5 -0.854788 1 C s 104 0.788983 3 H py + 127 -0.788983 4 H py 30 0.767249 1 C d 0 + + Vector 20 Occ=0.000000D+00 E= 1.949602D-01 Symmetry=a2 + MO Center= -2.0D-15, 3.4D-15, -1.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.208201 3 H px 126 -1.208201 4 H px + 23 -0.192401 1 C d -2 111 -0.158426 3 H d -2 + 134 -0.158426 4 H d -2 41 0.112835 1 C f -2 + 100 0.112642 3 H px 123 -0.112642 4 H px + 114 -0.080924 3 H d 1 137 0.080924 4 H d 1 + + Vector 21 Occ=0.000000D+00 E= 1.948579D-01 Symmetry=a1 + MO Center= -3.2D-16, -1.1D-13, -2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.542671 2 O s 14 -2.829546 1 C pz + 17 -2.494461 1 C pz 5 -1.658567 1 C s + 95 -1.401567 3 H s 118 -1.401567 4 H s + 30 -1.244586 1 C d 0 50 1.064399 2 O s + 63 0.755577 2 O pz 4 -0.559945 1 C s + + Vector 22 Occ=0.000000D+00 E= 2.334283D-01 Symmetry=b2 + MO Center= -3.8D-16, 7.6D-14, -4.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.690181 1 C py 96 -3.386396 3 H s + 119 3.386396 4 H s 95 3.224729 3 H s + 118 -3.224729 4 H s 62 -3.063304 2 O py + 104 -1.814941 3 H py 127 -1.814941 4 H py + 105 1.766309 3 H pz 128 -1.766309 4 H pz + + Vector 23 Occ=0.000000D+00 E= 2.612742D-01 Symmetry=b1 + MO Center= 3.2D-16, -7.3D-16, -1.1D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.950425 1 C px 103 -2.313262 3 H px + 126 -2.313262 4 H px 15 1.573359 1 C px + 61 -0.606435 2 O px 31 0.544776 1 C d 1 + 9 0.378541 1 C px 58 -0.232365 2 O px + 111 0.226113 3 H d -2 134 -0.226113 4 H d -2 + + Vector 24 Occ=0.000000D+00 E= 2.900613D-01 Symmetry=b2 + MO Center= 1.3D-29, 5.1D-14, -8.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -6.126158 3 H s 118 6.126158 4 H s + 13 5.747449 1 C py 16 4.800801 1 C py + 96 -4.371805 3 H s 119 4.371805 4 H s + 105 -2.099710 3 H pz 128 2.099710 4 H pz + 29 -0.835661 1 C d -1 62 -0.760937 2 O py + + Vector 25 Occ=0.000000D+00 E= 2.856312D-01 Symmetry=a1 + MO Center= 3.4D-16, -2.1D-13, 3.3D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.655700 2 O s 5 -5.393273 1 C s + 95 -4.847800 3 H s 118 -4.847800 4 H s + 63 -3.766808 2 O pz 105 -3.614509 3 H pz + 128 -3.614509 4 H pz 30 -3.088705 1 C d 0 + 32 -2.821235 1 C d 2 14 -1.524333 1 C pz + + Vector 26 Occ=0.000000D+00 E= 3.096344D-01 Symmetry=a1 + MO Center= -8.2D-16, -7.5D-13, -8.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 12.040275 1 C s 4 7.945949 1 C s + 51 -7.672355 2 O s 95 -4.597849 3 H s + 118 -4.597849 4 H s 50 -1.669018 2 O s + 96 -1.606409 3 H s 119 -1.606409 4 H s + 32 -1.564609 1 C d 2 14 -1.526893 1 C pz + + Vector 27 Occ=0.000000D+00 E= 3.302110D-01 Symmetry=a1 + MO Center= 2.9D-14, 1.3D-11, -1.2D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 19.152042 1 C s 95 -10.951418 3 H s + 118 -10.951418 4 H s 5 5.085430 1 C s + 14 -4.445855 1 C pz 104 3.644800 3 H py + 127 -3.644800 4 H py 51 2.676828 2 O s + 105 -2.506616 3 H pz 128 -2.506616 4 H pz + + Vector 28 Occ=0.000000D+00 E= 3.340117D-01 Symmetry=a2 + MO Center= 1.7D-14, -1.0D-12, -6.8D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -3.526062 3 H px 126 3.526062 4 H px + 28 3.424992 1 C d -2 23 0.298543 1 C d -2 + 111 0.257910 3 H d -2 134 0.257910 4 H d -2 + 114 0.207489 3 H d 1 137 -0.207489 4 H d 1 + 100 -0.204717 3 H px 123 0.204717 4 H px + + Vector 29 Occ=0.000000D+00 E= 3.472344D-01 Symmetry=b2 + MO Center= -2.0D-14, -1.3D-11, -1.1D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 24.730255 3 H s 118 -24.730255 4 H s + 13 -14.773713 1 C py 104 -7.756910 3 H py + 127 -7.756910 4 H py 29 3.163378 1 C d -1 + 105 2.784025 3 H pz 128 -2.784025 4 H pz + 94 1.715880 3 H s 117 -1.715880 4 H s + + Vector 30 Occ=0.000000D+00 E= 3.591867D-01 Symmetry=b1 + MO Center= -1.3D-14, 1.2D-12, -3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.906276 1 C d 1 61 2.130753 2 O px + 58 1.762378 2 O px 103 -1.348131 3 H px + 126 -1.348131 4 H px 77 0.576074 2 O d 1 + 26 0.473179 1 C d 1 15 -0.469355 1 C px + 44 0.266278 1 C f 1 12 -0.260126 1 C px + + Vector 31 Occ=0.000000D+00 E= 4.111130D-01 Symmetry=a1 + MO Center= -9.6D-17, 7.8D-13, -9.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.021011 1 C s 95 -5.088272 3 H s + 118 -5.088272 4 H s 14 4.787458 1 C pz + 105 -4.753855 3 H pz 128 -4.753855 4 H pz + 30 -4.508021 1 C d 0 5 3.579831 1 C s + 32 -3.022789 1 C d 2 60 2.030490 2 O pz + + Vector 32 Occ=0.000000D+00 E= 4.472911D-01 Symmetry=b2 + MO Center= 2.9D-15, -1.1D-12, -5.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.065538 1 C d -1 95 3.318283 3 H s + 118 -3.318283 4 H s 105 -2.708987 3 H pz + 128 2.708987 4 H pz 59 -1.781245 2 O py + 62 -1.686117 2 O py 96 -0.810643 3 H s + 119 0.810643 4 H s 24 0.688310 1 C d -1 + + Vector 33 Occ=0.000000D+00 E= 4.807741D-01 Symmetry=b1 + MO Center= -1.4D-14, -8.6D-14, -7.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.133704 1 C px 103 -2.134081 3 H px + 126 -2.134081 4 H px 58 -1.516232 2 O px + 61 -1.036775 2 O px 77 -0.985695 2 O d 1 + 15 0.513239 1 C px 31 0.412444 1 C d 1 + 26 -0.365850 1 C d 1 44 -0.335312 1 C f 1 + + Vector 34 Occ=0.000000D+00 E= 4.785967D-01 Symmetry=a1 + MO Center= 1.9D-16, 1.8D-13, -6.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.464806 2 O s 95 -6.313738 3 H s + 118 -6.313738 4 H s 14 -5.380298 1 C pz + 30 -5.130252 1 C d 0 50 4.760905 2 O s + 105 -2.772557 3 H pz 128 -2.772557 4 H pz + 32 -2.136084 1 C d 2 94 1.446865 3 H s + + Vector 35 Occ=0.000000D+00 E= 5.731535D-01 Symmetry=a1 + MO Center= -1.9D-16, 2.0D-12, 2.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.099604 1 C s 95 -4.949302 3 H s + 118 -4.949302 4 H s 30 -3.952581 1 C d 0 + 105 -2.422581 3 H pz 128 -2.422581 4 H pz + 32 -2.210598 1 C d 2 14 -2.127001 1 C pz + 60 1.935338 2 O pz 51 1.820169 2 O s + + Vector 36 Occ=0.000000D+00 E= 5.904648D-01 Symmetry=b2 + MO Center= 7.1D-16, -2.1D-12, -3.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -10.368281 3 H s 118 10.368281 4 H s + 13 10.283562 1 C py 59 -3.788901 2 O py + 16 3.761750 1 C py 62 -3.041656 2 O py + 96 -2.943189 3 H s 119 2.943189 4 H s + 104 2.299417 3 H py 127 2.299417 4 H py + + Vector 37 Occ=0.000000D+00 E= 6.073597D-01 Symmetry=a1 + MO Center= 3.6D-16, -3.1D-12, -6.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 9.689783 2 O s 95 -5.727637 3 H s + 118 -5.727637 4 H s 14 -5.374030 1 C pz + 30 -4.811901 1 C d 0 4 4.671714 1 C s + 5 -3.987528 1 C s 105 -3.229801 3 H pz + 128 -3.229801 4 H pz 50 2.835699 2 O s + + Vector 38 Occ=0.000000D+00 E= 6.886323D-01 Symmetry=b2 + MO Center= -4.9D-16, 9.2D-13, -5.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 29.053969 3 H s 118 -29.053969 4 H s + 13 -26.207568 1 C py 104 -4.962211 3 H py + 127 -4.962211 4 H py 105 4.287776 3 H pz + 128 -4.287776 4 H pz 29 3.647533 1 C d -1 + 16 -2.975917 1 C py 96 2.567719 3 H s + + Vector 39 Occ=0.000000D+00 E= 7.250168D-01 Symmetry=a2 + MO Center= -6.9D-17, 2.6D-13, -3.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.785004 1 C d -2 74 -1.113910 2 O d -2 + 23 -1.022155 1 C d -2 111 -0.647889 3 H d -2 + 134 -0.647889 4 H d -2 41 0.581064 1 C f -2 + 103 -0.447383 3 H px 126 0.447383 4 H px + 100 0.202856 3 H px 123 -0.202856 4 H px + + Vector 40 Occ=0.000000D+00 E= 7.202026D-01 Symmetry=b1 + MO Center= 3.7D-15, 2.1D-13, 8.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.724476 2 O px 77 1.514268 2 O d 1 + 31 1.394304 1 C d 1 103 -0.657406 3 H px + 126 -0.657406 4 H px 15 -0.653105 1 C px + 9 -0.534816 1 C px 58 0.440470 2 O px + 26 0.429127 1 C d 1 111 0.391473 3 H d -2 + + Vector 41 Occ=0.000000D+00 E= 7.691217D-01 Symmetry=a1 + MO Center= -2.7D-17, 6.4D-13, -9.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 34.772304 1 C s 95 -15.347112 3 H s + 118 -15.347112 4 H s 5 10.646898 1 C s + 14 -8.140631 1 C pz 94 -4.585741 3 H s + 117 -4.585741 4 H s 51 -4.116466 2 O s + 50 -4.045017 2 O s 60 3.419892 2 O pz + + Vector 42 Occ=0.000000D+00 E= 7.409852D-01 Symmetry=a1 + MO Center= -3.3D-15, -4.9D-15, 2.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.361466 1 C s 51 -5.070786 2 O s + 32 3.151431 1 C d 2 30 3.111308 1 C d 0 + 50 -3.016931 2 O s 104 2.697876 3 H py + 127 -2.697876 4 H py 78 -1.510970 2 O d 2 + 5 1.228415 1 C s 60 1.174291 2 O pz + + Vector 43 Occ=0.000000D+00 E= 7.747854D-01 Symmetry=a2 + MO Center= -3.5D-15, -4.6D-13, -1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 -2.607952 3 H px 126 2.607952 4 H px + 28 2.455995 1 C d -2 74 -1.338514 2 O d -2 + 23 0.921670 1 C d -2 111 0.528110 3 H d -2 + 134 0.528110 4 H d -2 114 0.367591 3 H d 1 + 137 -0.367591 4 H d 1 41 -0.113623 1 C f -2 + + Vector 44 Occ=0.000000D+00 E= 7.841592D-01 Symmetry=b2 + MO Center= 2.6D-15, -2.5D-12, -4.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.499907 1 C py 75 1.858761 2 O d -1 + 95 -1.646784 3 H s 118 1.646784 4 H s + 59 -1.560279 2 O py 24 1.390673 1 C d -1 + 104 0.861861 3 H py 127 0.861861 4 H py + 101 -0.634844 3 H py 124 -0.634844 4 H py + + Vector 45 Occ=0.000000D+00 E= 8.475100D-01 Symmetry=b2 + MO Center= 1.2D-15, 7.4D-12, -1.0D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 20.686668 3 H s 118 -20.686668 4 H s + 13 -16.192805 1 C py 104 -6.139787 3 H py + 127 -6.139787 4 H py 59 3.238061 2 O py + 94 3.056094 3 H s 117 -3.056094 4 H s + 42 -2.187299 1 C f -1 29 2.171505 1 C d -1 + + Vector 46 Occ=0.000000D+00 E= 8.541745D-01 Symmetry=b1 + MO Center= 1.0D-14, -1.2D-13, -1.1D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.879128 1 C px 103 -1.840975 3 H px + 126 -1.840975 4 H px 26 1.004644 1 C d 1 + 111 0.844246 3 H d -2 134 -0.844246 4 H d -2 + 15 0.711880 1 C px 46 0.571525 1 C f 3 + 9 0.546653 1 C px 114 0.462337 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 8.533268D-01 Symmetry=a1 + MO Center= -8.4D-15, -8.7D-13, -6.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 16.786948 1 C s 95 -9.270423 3 H s + 118 -9.270423 4 H s 51 7.035417 2 O s + 94 -3.924497 3 H s 117 -3.924497 4 H s + 14 -3.863987 1 C pz 105 -3.416545 3 H pz + 128 -3.416545 4 H pz 60 -2.711340 2 O pz + + Vector 48 Occ=0.000000D+00 E= 8.957598D-01 Symmetry=b1 + MO Center= -3.3D-16, 8.0D-13, -6.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.746655 1 C px 77 -1.547187 2 O d 1 + 58 -1.439082 2 O px 31 1.248282 1 C d 1 + 114 -1.088390 3 H d 1 137 -1.088390 4 H d 1 + 26 -0.669219 1 C d 1 103 -0.638951 3 H px + 126 -0.638951 4 H px 44 -0.597794 1 C f 1 + + Vector 49 Occ=0.000000D+00 E= 9.196911D-01 Symmetry=a1 + MO Center= -2.2D-15, 7.5D-13, -8.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.990537 2 O s 60 -3.369468 2 O pz + 50 2.840466 2 O s 4 -2.216201 1 C s + 30 1.683510 1 C d 0 63 -1.528810 2 O pz + 5 -1.482607 1 C s 14 -1.487339 1 C pz + 11 -1.331502 1 C pz 95 -1.311505 3 H s + + Vector 50 Occ=0.000000D+00 E= 9.279754D-01 Symmetry=a2 + MO Center= -1.8D-15, -8.9D-13, -8.5D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.956822 3 H px 126 -1.956822 4 H px + 28 -1.700635 1 C d -2 114 -1.018440 3 H d 1 + 137 1.018440 4 H d 1 41 0.617790 1 C f -2 + 100 0.597210 3 H px 123 -0.597210 4 H px + 74 -0.495810 2 O d -2 23 -0.489444 1 C d -2 + + Vector 51 Occ=0.000000D+00 E= 9.494920D-01 Symmetry=b2 + MO Center= 1.4D-15, -7.1D-12, -1.3D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.100860 1 C py 59 -3.563139 2 O py + 10 -2.337390 1 C py 104 -2.022811 3 H py + 127 -2.022811 4 H py 94 1.721091 3 H s + 117 -1.721091 4 H s 24 1.706193 1 C d -1 + 95 1.567275 3 H s 118 -1.567275 4 H s + + Vector 52 Occ=0.000000D+00 E= 9.092984D-01 Symmetry=a1 + MO Center= 8.5D-16, 9.0D-13, 3.6D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.941509 1 C s 51 -7.454264 2 O s + 14 6.791871 1 C pz 50 -6.436392 2 O s + 5 4.825265 1 C s 60 2.723153 2 O pz + 95 -2.500797 3 H s 118 -2.500797 4 H s + 94 -2.037363 3 H s 117 -2.037363 4 H s + + Vector 53 Occ=0.000000D+00 E= 9.843302D-01 Symmetry=a1 + MO Center= -1.6D-15, 4.9D-12, -8.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.573668 1 C s 94 -3.687050 3 H s + 117 -3.687050 4 H s 95 -3.131796 3 H s + 118 -3.131796 4 H s 50 -2.366879 2 O s + 27 -1.393747 1 C d 2 43 1.317952 1 C f 0 + 115 -1.269851 3 H d 2 138 -1.269851 4 H d 2 + + Vector 54 Occ=0.000000D+00 E= 9.629888D-01 Symmetry=b1 + MO Center= -3.3D-16, -9.1D-14, -2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.101892 2 O px 31 2.120533 1 C d 1 + 77 1.351596 2 O d 1 103 -1.191749 3 H px + 126 -1.191749 4 H px 26 1.077516 1 C d 1 + 44 1.014332 1 C f 1 61 0.741269 2 O px + 46 0.535531 1 C f 3 55 -0.534330 2 O px + + Vector 55 Occ=0.000000D+00 E= 1.010334D+00 Symmetry=a2 + MO Center= 8.4D-15, 7.4D-14, -1.0D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 1.334580 3 H d -2 134 1.334580 4 H d -2 + 41 -0.798710 1 C f -2 100 -0.731491 3 H px + 123 0.731491 4 H px 74 0.552838 2 O d -2 + 103 -0.523068 3 H px 126 0.523068 4 H px + 114 -0.295770 3 H d 1 137 0.295770 4 H d 1 + + Vector 56 Occ=0.000000D+00 E= 1.017528D+00 Symmetry=b2 + MO Center= -8.4D-15, -3.2D-13, -4.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 9.115197 3 H s 118 -9.115197 4 H s + 13 -6.875914 1 C py 29 4.886242 1 C d -1 + 94 2.099803 3 H s 117 -2.099803 4 H s + 104 -1.588745 3 H py 127 -1.588745 4 H py + 105 -1.372799 3 H pz 128 1.372799 4 H pz + + Vector 57 Occ=0.000000D+00 E= 1.149523D+00 Symmetry=b1 + MO Center= -2.5D-13, 2.3D-13, -7.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.591859 1 C px 58 -1.620465 2 O px + 9 1.369739 1 C px 77 -1.055807 2 O d 1 + 103 -0.771483 3 H px 126 -0.771483 4 H px + 26 -0.713988 1 C d 1 111 0.706744 3 H d -2 + 134 -0.706744 4 H d -2 46 -0.661056 1 C f 3 + + Vector 58 Occ=0.000000D+00 E= 1.155507D+00 Symmetry=a1 + MO Center= 2.5D-13, -2.8D-13, -3.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 5.091381 1 C d 0 60 -4.522088 2 O pz + 95 3.721796 3 H s 118 3.721796 4 H s + 11 -3.436348 1 C pz 105 3.251197 3 H pz + 128 3.251197 4 H pz 32 2.745040 1 C d 2 + 94 -2.707531 3 H s 117 -2.707531 4 H s + + Vector 59 Occ=0.000000D+00 E= 1.205568D+00 Symmetry=b2 + MO Center= -8.1D-17, -5.7D-13, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 11.570337 1 C py 95 -8.796511 3 H s + 118 8.796511 4 H s 59 -7.073204 2 O py + 75 3.204653 2 O d -1 24 2.552508 1 C d -1 + 105 -2.178165 3 H pz 128 2.178165 4 H pz + 42 1.730927 1 C f -1 104 1.505519 3 H py + + Vector 60 Occ=0.000000D+00 E= 1.267834D+00 Symmetry=a1 + MO Center= -8.4D-17, 1.1D-13, -8.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.685066 1 C s 50 -3.636806 2 O s + 51 -3.040252 2 O s 5 2.666309 1 C s + 60 1.386310 2 O pz 95 -1.185822 3 H s + 118 -1.185822 4 H s 105 1.141592 3 H pz + 128 1.141592 4 H pz 43 1.120308 1 C f 0 + + Vector 61 Occ=0.000000D+00 E= 1.274037D+00 Symmetry=b1 + MO Center= 6.7D-17, -1.4D-14, -5.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.049446 1 C px 58 -3.683583 2 O px + 77 -1.888732 2 O d 1 26 -1.742173 1 C d 1 + 9 1.303199 1 C px 46 1.242546 1 C f 3 + 61 -1.016355 2 O px 100 -0.904496 3 H px + 103 -0.902284 3 H px 123 -0.904496 4 H px + + Vector 62 Occ=0.000000D+00 E= 1.332964D+00 Symmetry=a1 + MO Center= -2.9D-17, -4.0D-13, -2.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.432601 2 O s 14 -6.381561 1 C pz + 51 6.144687 2 O s 95 -4.731632 3 H s + 118 -4.731632 4 H s 4 -2.499639 1 C s + 60 -2.219758 2 O pz 43 -2.035916 1 C f 0 + 30 -1.820561 1 C d 0 63 -1.513487 2 O pz + + Vector 63 Occ=0.000000D+00 E= 1.368535D+00 Symmetry=b2 + MO Center= -1.3D-16, -1.1D-13, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 12.100975 1 C py 95 -11.699597 3 H s + 118 11.699597 4 H s 59 -5.675575 2 O py + 104 3.199635 3 H py 127 3.199635 4 H py + 75 2.424708 2 O d -1 105 -1.789375 3 H pz + 128 1.789375 4 H pz 24 1.453672 1 C d -1 + + Vector 64 Occ=0.000000D+00 E= 1.405024D+00 Symmetry=a2 + MO Center= -9.9D-17, -3.2D-15, -5.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.210415 1 C f -2 28 1.789597 1 C d -2 + 103 -1.692358 3 H px 126 1.692358 4 H px + 74 -1.583663 2 O d -2 114 1.121258 3 H d 1 + 137 -1.121258 4 H d 1 23 0.845098 1 C d -2 + 100 0.371853 3 H px 123 -0.371853 4 H px + + Vector 65 Occ=0.000000D+00 E= 1.459039D+00 Symmetry=b2 + MO Center= -2.8D-17, -1.4D-12, -5.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 26.193062 1 C py 95 -25.918982 3 H s + 118 25.918982 4 H s 94 -6.187628 3 H s + 117 6.187628 4 H s 104 4.438908 3 H py + 127 4.438908 4 H py 105 -3.681934 3 H pz + 128 3.681934 4 H pz 29 -3.322751 1 C d -1 + + Vector 66 Occ=0.000000D+00 E= 1.475778D+00 Symmetry=a1 + MO Center= 1.6D-17, 3.8D-12, -4.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 19.487801 1 C s 14 -11.202440 1 C pz + 95 -10.464480 3 H s 118 -10.464480 4 H s + 51 4.520013 2 O s 30 -4.173048 1 C d 0 + 60 4.186365 2 O pz 94 -4.010114 3 H s + 117 -4.010114 4 H s 32 -2.623694 1 C d 2 + + Vector 67 Occ=0.000000D+00 E= 1.519029D+00 Symmetry=b1 + MO Center= 6.2D-17, 1.4D-14, -6.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.165946 1 C px 44 -1.882418 1 C f 1 + 31 1.374166 1 C d 1 26 1.362863 1 C d 1 + 103 -1.266922 3 H px 126 -1.266922 4 H px + 111 1.240977 3 H d -2 134 -1.240977 4 H d -2 + 114 -0.720892 3 H d 1 137 -0.720892 4 H d 1 + + Vector 68 Occ=0.000000D+00 E= 1.585498D+00 Symmetry=a1 + MO Center= -1.1D-16, -6.3D-13, -4.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 36.401734 1 C s 95 -9.877063 3 H s + 118 -9.877063 4 H s 50 -9.680992 2 O s + 94 -9.404233 3 H s 117 -9.404233 4 H s + 5 6.262344 1 C s 51 -4.875919 2 O s + 27 -4.687085 1 C d 2 60 2.804271 2 O pz + + Vector 69 Occ=0.000000D+00 E= 1.605703D+00 Symmetry=b2 + MO Center= -6.7D-17, -7.5D-13, -5.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -5.893801 3 H s 118 5.893801 4 H s + 13 5.406043 1 C py 24 -3.268542 1 C d -1 + 94 -3.083788 3 H s 117 3.083788 4 H s + 29 -2.699276 1 C d -1 104 1.281982 3 H py + 127 1.281982 4 H py 62 0.977966 2 O py + + Vector 70 Occ=0.000000D+00 E= 1.696496D+00 Symmetry=b1 + MO Center= -2.9D-16, 6.9D-13, -3.3D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.876061 2 O px 26 2.746002 1 C d 1 + 100 -1.957181 3 H px 123 -1.957181 4 H px + 77 1.649627 2 O d 1 44 1.424005 1 C f 1 + 46 1.341577 1 C f 3 103 -1.046626 3 H px + 126 -1.046626 4 H px 114 0.992985 3 H d 1 + + Vector 71 Occ=0.000000D+00 E= 1.839500D+00 Symmetry=b2 + MO Center= 6.4D-16, 1.8D-13, -7.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 7.224199 3 H s 117 -7.224199 4 H s + 95 6.413434 3 H s 118 -6.413434 4 H s + 10 -6.142177 1 C py 24 5.609451 1 C d -1 + 101 -4.922867 3 H py 124 -4.922867 4 H py + 104 -2.662101 3 H py 127 -2.662101 4 H py + + Vector 72 Occ=0.000000D+00 E= 1.896776D+00 Symmetry=a2 + MO Center= -7.0D-16, -7.8D-13, -9.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 3.627519 1 C d -2 100 -3.453526 3 H px + 123 3.453526 4 H px 41 -2.356043 1 C f -2 + 111 1.422463 3 H d -2 134 1.422463 4 H d -2 + 103 -1.414895 3 H px 126 1.414895 4 H px + 28 0.731191 1 C d -2 74 0.576019 2 O d -2 + + Vector 73 Occ=0.000000D+00 E= 1.910001D+00 Symmetry=a1 + MO Center= -4.9D-17, 1.2D-12, -7.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.023199 2 O s 50 4.194915 2 O s + 4 -4.129606 1 C s 30 -3.368057 1 C d 0 + 5 -3.139581 1 C s 25 -3.107268 1 C d 0 + 104 -2.151221 3 H py 127 2.151221 4 H py + 32 -2.056637 1 C d 2 105 -1.988894 3 H pz + + Vector 74 Occ=0.000000D+00 E= 1.969485D+00 Symmetry=a1 + MO Center= 2.4D-17, -1.5D-12, -6.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.932653 1 C s 95 -8.072131 3 H s + 118 -8.072131 4 H s 50 6.616247 2 O s + 94 -5.766853 3 H s 117 -5.766853 4 H s + 51 4.873612 2 O s 14 -4.255689 1 C pz + 11 -4.080036 1 C pz 25 -3.438047 1 C d 0 + + Vector 75 Occ=0.000000D+00 E= 2.060074D+00 Symmetry=b2 + MO Center= 4.6D-17, 1.5D-14, -4.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 15.326256 1 C py 95 -13.809084 3 H s + 118 13.809084 4 H s 59 -6.680935 2 O py + 42 5.583224 1 C f -1 102 3.920567 3 H pz + 125 -3.920567 4 H pz 104 3.139492 3 H py + 127 3.139492 4 H py 75 2.303147 2 O d -1 + + Vector 76 Occ=0.000000D+00 E= 2.119594D+00 Symmetry=b1 + MO Center= 4.4D-18, -1.8D-14, 5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.063958 2 O f 3 46 -0.873110 1 C f 3 + 9 0.488370 1 C px 77 -0.482304 2 O d 1 + 72 0.415447 2 O d 1 100 0.394177 3 H px + 123 0.394177 4 H px 111 0.255294 3 H d -2 + 134 -0.255294 4 H d -2 6 -0.247559 1 C px + + Vector 77 Occ=0.000000D+00 E= 2.168826D+00 Symmetry=b2 + MO Center= 4.9D-15, 7.9D-13, 5.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.242842 1 C py 42 3.977578 1 C f -1 + 59 -3.880622 2 O py 95 -3.026463 3 H s + 118 3.026463 4 H s 102 2.878781 3 H pz + 125 -2.878781 4 H pz 40 1.646538 1 C f -3 + 101 1.436748 3 H py 124 1.436748 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.186833D+00 Symmetry=a1 + MO Center= 1.0D-18, -9.4D-13, 2.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.033036 1 C s 94 -2.700091 3 H s + 117 -2.700091 4 H s 60 -2.243021 2 O pz + 11 -1.835972 1 C pz 95 -1.663766 3 H s + 118 -1.663766 4 H s 27 -1.493964 1 C d 2 + 102 -1.330699 3 H pz 125 -1.330699 4 H pz + + Vector 79 Occ=0.000000D+00 E= 2.184005D+00 Symmetry=a2 + MO Center= -4.8D-15, -3.8D-15, 6.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.271057 2 O d -2 28 1.011711 1 C d -2 + 74 -0.954634 2 O d -2 103 -0.739695 3 H px + 126 0.739695 4 H px 87 0.367162 2 O f -2 + 41 -0.333312 1 C f -2 114 -0.126094 3 H d 1 + 137 0.126094 4 H d 1 34 0.119231 1 C f -2 + + Vector 80 Occ=0.000000D+00 E= 2.330513D+00 Symmetry=b1 + MO Center= -3.7D-17, 1.0D-14, 7.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.144407 1 C px 44 1.088410 1 C f 1 + 12 0.998494 1 C px 90 1.000292 2 O f 1 + 46 0.924372 1 C f 3 100 -0.877040 3 H px + 123 -0.877040 4 H px 77 -0.861821 2 O d 1 + 72 0.823531 2 O d 1 26 0.802895 1 C d 1 + + Vector 81 Occ=0.000000D+00 E= 2.330220D+00 Symmetry=a1 + MO Center= -1.6D-17, 2.6D-13, 9.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.292073 2 O s 14 -4.691444 1 C pz + 51 4.445139 2 O s 4 -3.731272 1 C s + 25 -2.173927 1 C d 0 5 -1.731603 1 C s + 95 -1.613387 3 H s 118 -1.613387 4 H s + 30 -1.534311 1 C d 0 76 -1.508726 2 O d 0 + + Vector 82 Occ=0.000000D+00 E= 2.405068D+00 Symmetry=b2 + MO Center= 5.7D-17, -5.4D-13, 5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -4.261676 3 H s 95 -4.272324 3 H s + 117 4.261676 4 H s 118 4.272324 4 H s + 10 4.171863 1 C py 13 2.475138 1 C py + 29 -2.474056 1 C d -1 24 -2.326677 1 C d -1 + 42 -2.218904 1 C f -1 59 1.906303 2 O py + + Vector 83 Occ=0.000000D+00 E= 2.442173D+00 Symmetry=a1 + MO Center= -1.5D-17, 4.8D-14, 2.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.584032 1 C s 95 -2.512406 3 H s + 118 -2.512406 4 H s 94 -2.036021 3 H s + 117 -2.036021 4 H s 25 1.787844 1 C d 0 + 50 -1.717251 2 O s 43 1.233982 1 C f 0 + 32 -1.179914 1 C d 2 91 -1.091272 2 O f 2 + + Vector 84 Occ=0.000000D+00 E= 2.557630D+00 Symmetry=b1 + MO Center= 2.9D-18, -1.8D-14, -6.6D-03, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.360058 2 O px 26 3.308351 1 C d 1 + 77 1.569338 2 O d 1 100 -1.342894 3 H px + 123 -1.342894 4 H px 90 -1.233827 2 O f 1 + 72 1.079784 2 O d 1 46 0.938795 1 C f 3 + 103 -0.779067 3 H px 126 -0.779067 4 H px + + Vector 85 Occ=0.000000D+00 E= 2.618639D+00 Symmetry=a2 + MO Center= -1.3D-17, -1.0D-14, 4.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.946531 1 C f -2 87 1.669347 2 O f -2 + 74 -1.424835 2 O d -2 23 1.390506 1 C d -2 + 28 0.843016 1 C d -2 103 -0.632288 3 H px + 126 0.632288 4 H px 114 0.618149 3 H d 1 + 137 -0.618149 4 H d 1 69 -0.465167 2 O d -2 + + Vector 86 Occ=0.000000D+00 E= 2.658308D+00 Symmetry=a1 + MO Center= -1.4D-17, 4.0D-13, -2.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -6.061996 2 O s 11 5.745782 1 C pz + 14 5.063814 1 C pz 60 4.865898 2 O pz + 51 -4.684901 2 O s 94 3.988871 3 H s + 117 3.988871 4 H s 95 1.917227 3 H s + 118 1.917227 4 H s 101 -1.781041 3 H py + + Vector 87 Occ=0.000000D+00 E= 2.760457D+00 Symmetry=b2 + MO Center= 6.8D-17, 2.9D-12, 1.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 5.660375 3 H s 117 -5.660375 4 H s + 24 5.531592 1 C d -1 59 -4.835707 2 O py + 95 3.971107 3 H s 118 -3.971107 4 H s + 29 2.958122 1 C d -1 75 2.280654 2 O d -1 + 101 -1.879924 3 H py 124 -1.879924 4 H py + + Vector 88 Occ=0.000000D+00 E= 2.755143D+00 Symmetry=a1 + MO Center= 1.5D-17, -3.6D-12, 3.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 7.822998 2 O s 11 -6.110378 1 C pz + 60 -5.863399 2 O pz 51 4.281433 2 O s + 94 -3.926656 3 H s 117 -3.926656 4 H s + 27 -3.154166 1 C d 2 25 -2.996517 1 C d 0 + 14 -2.606328 1 C pz 102 -2.219066 3 H pz + + Vector 89 Occ=0.000000D+00 E= 2.917616D+00 Symmetry=b2 + MO Center= 4.2D-16, 8.9D-14, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -3.585784 2 O py 13 3.555319 1 C py + 24 3.338345 1 C d -1 95 -3.128186 3 H s + 118 3.128186 4 H s 10 2.359846 1 C py + 75 1.504563 2 O d -1 105 -1.254715 3 H pz + 128 1.254715 4 H pz 70 1.202359 2 O d -1 + + Vector 90 Occ=0.000000D+00 E= 2.922370D+00 Symmetry=b1 + MO Center= -1.2D-17, 1.9D-14, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.825941 2 O px 9 -4.110242 1 C px + 12 -3.621198 1 C px 26 2.568402 1 C d 1 + 77 2.324510 2 O d 1 6 1.102053 1 C px + 44 1.050525 1 C f 1 90 -1.008643 2 O f 1 + 72 0.989116 2 O d 1 31 0.835303 1 C d 1 + + Vector 91 Occ=0.000000D+00 E= 2.997247D+00 Symmetry=a1 + MO Center= 6.9D-18, 2.9D-13, -7.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.805065 1 C s 60 3.409920 2 O pz + 95 -2.787524 3 H s 118 -2.787524 4 H s + 50 -2.717771 2 O s 11 2.307040 1 C pz + 43 -1.528409 1 C f 0 5 1.488392 1 C s + 30 -1.483159 1 C d 0 2 1.339956 1 C s + + Vector 92 Occ=0.000000D+00 E= 3.034812D+00 Symmetry=a2 + MO Center= -8.7D-17, -3.3D-14, -7.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.270857 1 C d -2 18 -0.933519 1 C d -2 + 28 -0.387850 1 C d -2 41 -0.360605 1 C f -2 + 100 -0.297137 3 H px 123 0.297137 4 H px + 97 -0.270491 3 H px 120 0.270491 4 H px + 106 0.226758 3 H d -2 129 0.226758 4 H d -2 + + Vector 93 Occ=0.000000D+00 E= 3.257525D+00 Symmetry=b1 + MO Center= 9.7D-18, 3.6D-14, -6.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.729057 1 C f 3 12 0.653477 1 C px + 100 -0.561452 3 H px 123 -0.561452 4 H px + 9 0.553887 1 C px 21 0.484879 1 C d 1 + 37 -0.465783 1 C f 1 90 -0.442701 2 O f 1 + 111 0.404855 3 H d -2 134 -0.404855 4 H d -2 + + Vector 94 Occ=0.000000D+00 E= 3.287107D+00 Symmetry=a1 + MO Center= 5.2D-18, 5.0D-14, -4.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.445602 1 C s 11 -2.515196 1 C pz + 94 -2.166107 3 H s 117 -2.166107 4 H s + 14 -2.120556 1 C pz 50 1.666560 2 O s + 95 -1.652131 3 H s 118 -1.652131 4 H s + 60 -1.452090 2 O pz 51 1.271310 2 O s + + Vector 95 Occ=0.000000D+00 E= 3.382572D+00 Symmetry=b1 + MO Center= -1.7D-18, -1.2D-13, -7.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.716814 1 C d 1 39 0.715562 1 C f 3 + 37 0.703183 1 C f 1 58 0.705935 2 O px + 100 -0.562821 3 H px 123 -0.562821 4 H px + 21 -0.537455 1 C d 1 44 -0.501062 1 C f 1 + 77 0.467959 2 O d 1 111 0.444631 3 H d -2 + + Vector 96 Occ=0.000000D+00 E= 3.418307D+00 Symmetry=b2 + MO Center= 9.9D-17, 6.2D-14, -6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.212439 1 C py 95 -7.163465 3 H s + 118 7.163465 4 H s 94 -4.582252 3 H s + 117 4.582252 4 H s 10 3.562425 1 C py + 24 -3.214796 1 C d -1 29 -1.841176 1 C d -1 + 102 -1.383535 3 H pz 125 1.383535 4 H pz + + Vector 97 Occ=0.000000D+00 E= 3.470360D+00 Symmetry=a2 + MO Center= 2.7D-15, 9.5D-14, -6.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.384031 1 C d -2 34 -1.007253 1 C f -2 + 100 -0.958069 3 H px 123 0.958069 4 H px + 111 0.576017 3 H d -2 134 0.576017 4 H d -2 + 18 -0.473825 1 C d -2 109 0.372960 3 H d 1 + 132 -0.372960 4 H d 1 103 -0.291677 3 H px + + Vector 98 Occ=0.000000D+00 E= 3.508424D+00 Symmetry=a1 + MO Center= 3.6D-17, -2.9D-12, -7.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 18.119253 1 C s 95 -5.871421 3 H s + 118 -5.871421 4 H s 94 -4.592886 3 H s + 117 -4.592886 4 H s 14 -3.942440 1 C pz + 27 -3.261238 1 C d 2 50 -3.163837 2 O s + 60 2.655628 2 O pz 5 2.127813 1 C s + + Vector 99 Occ=0.000000D+00 E= 3.552956D+00 Symmetry=b2 + MO Center= -2.7D-15, 2.8D-12, -6.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -15.785482 3 H s 118 15.785482 4 H s + 13 15.607957 1 C py 94 -7.564546 3 H s + 117 7.564546 4 H s 10 7.271858 1 C py + 59 -3.784338 2 O py 104 3.493836 3 H py + 127 3.493836 4 H py 101 2.890981 3 H py + + Vector 100 Occ=0.000000D+00 E= 3.749998D+00 Symmetry=a1 + MO Center= 6.9D-18, -3.4D-13, -7.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.411493 1 C s 94 -2.824938 3 H s + 117 -2.824938 4 H s 27 -1.672546 1 C d 2 + 50 -1.594722 2 O s 3 -1.043471 1 C s + 43 0.930842 1 C f 0 45 0.882985 1 C f 2 + 2 -0.759103 1 C s 95 -0.706404 3 H s + + Vector 101 Occ=0.000000D+00 E= 3.802213D+00 Symmetry=b2 + MO Center= -2.4D-17, 6.1D-13, -5.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.399766 1 C py 95 -4.637474 3 H s + 118 4.637474 4 H s 59 -4.280837 2 O py + 10 -4.142617 1 C py 94 2.956588 3 H s + 117 -2.956588 4 H s 24 2.739629 1 C d -1 + 101 -2.282514 3 H py 124 -2.282514 4 H py + + Vector 102 Occ=0.000000D+00 E= 3.872552D+00 Symmetry=b1 + MO Center= -3.1D-20, -2.5D-15, 2.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.670223 1 C px 21 -0.930290 1 C d 1 + 44 0.867808 1 C f 1 90 0.834051 2 O f 1 + 55 0.789791 2 O px 72 -0.775791 2 O d 1 + 37 -0.756579 1 C f 1 58 -0.749826 2 O px + 52 -0.686593 2 O px 100 -0.463494 3 H px + + Vector 103 Occ=0.000000D+00 E= 3.970019D+00 Symmetry=b2 + MO Center= 1.4D-16, 1.5D-12, -7.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.955188 1 C py 94 -6.451139 3 H s + 117 6.451139 4 H s 95 -5.946457 3 H s + 118 5.946457 4 H s 13 4.882944 1 C py + 24 -3.614067 1 C d -1 101 2.767974 3 H py + 124 2.767974 4 H py 104 1.806718 3 H py + + Vector 104 Occ=0.000000D+00 E= 3.995961D+00 Symmetry=a1 + MO Center= -5.5D-18, -2.1D-12, -5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.611115 1 C s 11 -4.182043 1 C pz + 94 -3.296711 3 H s 117 -3.296711 4 H s + 60 -1.984156 2 O pz 30 1.763769 1 C d 0 + 95 -1.702707 3 H s 118 -1.702707 4 H s + 101 1.476146 3 H py 124 -1.476146 4 H py + + Vector 105 Occ=0.000000D+00 E= 4.015630D+00 Symmetry=a2 + MO Center= -2.4D-17, -7.6D-14, -8.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.931975 3 H px 123 -0.931975 4 H px + 23 -0.761558 1 C d -2 34 0.692331 1 C f -2 + 109 0.587987 3 H d 1 132 -0.587987 4 H d 1 + 103 0.564037 3 H px 126 -0.564037 4 H px + 87 0.518087 2 O f -2 28 -0.492855 1 C d -2 + + Vector 106 Occ=0.000000D+00 E= 4.064912D+00 Symmetry=b2 + MO Center= 9.8D-17, 3.7D-12, -5.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.177839 1 C py 94 -4.536215 3 H s + 117 4.536215 4 H s 101 2.646157 3 H py + 124 2.646157 4 H py 24 -2.477405 1 C d -1 + 102 -1.540482 3 H pz 125 1.540482 4 H pz + 95 -1.436941 3 H s 118 1.436941 4 H s + + Vector 107 Occ=0.000000D+00 E= 4.076494D+00 Symmetry=a1 + MO Center= -2.2D-17, -3.3D-12, -1.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.586841 1 C pz 50 -3.952134 2 O s + 25 3.208785 1 C d 0 51 -2.999991 2 O s + 60 -2.702483 2 O pz 95 2.702915 3 H s + 118 2.702915 4 H s 30 2.615925 1 C d 0 + 76 1.838723 2 O d 0 3 -1.748550 1 C s + + Vector 108 Occ=0.000000D+00 E= 4.216257D+00 Symmetry=b1 + MO Center= 4.6D-19, 1.1D-13, -8.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.785066 1 C px 31 0.782570 1 C d 1 + 26 0.723226 1 C d 1 37 0.661493 1 C f 1 + 58 0.635063 2 O px 109 0.588882 3 H d 1 + 132 0.588882 4 H d 1 100 -0.576967 3 H px + 123 -0.576967 4 H px 103 -0.552311 3 H px + + Vector 109 Occ=0.000000D+00 E= 4.425179D+00 Symmetry=a1 + MO Center= 2.9D-18, 1.7D-14, -6.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.618233 1 C pz 50 -3.018534 2 O s + 51 -1.981650 2 O s 11 1.756605 1 C pz + 95 1.362835 3 H s 118 1.362835 4 H s + 57 1.286458 2 O pz 30 1.163467 1 C d 0 + 25 1.000563 1 C d 0 76 0.993276 2 O d 0 + + Vector 110 Occ=0.000000D+00 E= 4.511399D+00 Symmetry=b1 + MO Center= 3.9D-18, -2.5D-14, -1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.033535 3 H px 123 2.033535 4 H px + 9 -1.827419 1 C px 12 -1.759355 1 C px + 26 -1.141303 1 C d 1 46 -1.057048 1 C f 3 + 97 -0.922706 3 H px 120 -0.922706 4 H px + 103 0.605335 3 H px 126 0.605335 4 H px + + Vector 111 Occ=0.000000D+00 E= 4.555854D+00 Symmetry=a2 + MO Center= 7.3D-18, -4.3D-15, -1.1D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 2.530097 3 H px 123 -2.530097 4 H px + 23 -2.278554 1 C d -2 41 1.197902 1 C f -2 + 97 -0.884344 3 H px 120 0.884344 4 H px + 111 -0.661380 3 H d -2 134 -0.661380 4 H d -2 + 106 -0.495950 3 H d -2 129 -0.495950 4 H d -2 + + Vector 112 Occ=0.000000D+00 E= 4.620197D+00 Symmetry=a1 + MO Center= -1.2D-17, 4.3D-13, -8.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -4.503985 2 O s 4 4.172797 1 C s + 25 3.881439 1 C d 0 11 2.299439 1 C pz + 51 -2.247995 2 O s 102 2.203631 3 H pz + 125 2.203631 4 H pz 27 1.718585 1 C d 2 + 5 1.703118 1 C s 60 1.644391 2 O pz + + Vector 113 Occ=0.000000D+00 E= 4.869636D+00 Symmetry=b1 + MO Center= 1.2D-18, 1.4D-14, -4.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.513672 1 C px 55 -1.266846 2 O px + 58 -1.159926 2 O px 26 -0.984625 1 C d 1 + 72 -0.984698 2 O d 1 37 -0.901257 1 C f 1 + 77 -0.799054 2 O d 1 39 0.776723 1 C f 3 + 90 0.728933 2 O f 1 106 0.665461 3 H d -2 + + Vector 114 Occ=0.000000D+00 E= 4.876556D+00 Symmetry=b2 + MO Center= -2.3D-17, -8.0D-14, -1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.123425 1 C py 95 -2.744742 3 H s + 118 2.744742 4 H s 13 2.686706 1 C py + 59 -1.990179 2 O py 94 -1.928327 3 H s + 117 1.928327 4 H s 42 1.856564 1 C f -1 + 56 -1.611961 2 O py 101 1.485860 3 H py + + Vector 115 Occ=0.000000D+00 E= 4.965262D+00 Symmetry=b2 + MO Center= -2.8D-18, 4.7D-13, -1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 3.912041 3 H pz 125 -3.912041 4 H pz + 42 3.384818 1 C f -1 10 -2.925026 1 C py + 24 -1.908010 1 C d -1 59 -1.609379 2 O py + 13 1.461799 1 C py 101 1.320092 3 H py + 124 1.320092 4 H py 95 -1.136332 3 H s + + Vector 116 Occ=0.000000D+00 E= 4.975638D+00 Symmetry=b1 + MO Center= -5.7D-20, 9.6D-14, -2.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.018012 1 C d 1 58 1.484208 2 O px + 55 1.419361 2 O px 72 1.050415 2 O d 1 + 77 0.891127 2 O d 1 100 -0.830233 3 H px + 123 -0.830233 4 H px 90 -0.783835 2 O f 1 + 37 0.761666 1 C f 1 39 0.723506 1 C f 3 + + Vector 117 Occ=0.000000D+00 E= 5.101119D+00 Symmetry=a2 + MO Center= 3.3D-17, -9.0D-14, -8.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.111858 1 C f -2 106 -0.829891 3 H d -2 + 129 -0.829891 4 H d -2 18 -0.744301 1 C d -2 + 97 0.517925 3 H px 120 -0.517925 4 H px + 103 -0.419209 3 H px 126 0.419209 4 H px + 28 0.360828 1 C d -2 87 0.357768 2 O f -2 + + Vector 118 Occ=0.000000D+00 E= 5.144122D+00 Symmetry=a1 + MO Center= 4.2D-17, -5.5D-13, -9.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.320985 1 C d 0 102 1.932414 3 H pz + 125 1.932414 4 H pz 27 1.774666 1 C d 2 + 14 -1.121122 1 C pz 50 -1.058449 2 O s + 11 -0.999038 1 C pz 4 -0.899474 1 C s + 101 0.767853 3 H py 124 -0.767853 4 H py + + Vector 119 Occ=0.000000D+00 E= 5.185295D+00 Symmetry=b2 + MO Center= -4.3D-18, -7.7D-14, -9.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 2.641375 3 H s 118 -2.641375 4 H s + 101 -2.390598 3 H py 124 -2.390598 4 H py + 94 1.644036 3 H s 117 -1.644036 4 H s + 13 -1.504196 1 C py 42 -1.460681 1 C f -1 + 10 -1.135377 1 C py 59 1.080631 2 O py + + Vector 120 Occ=0.000000D+00 E= 5.226363D+00 Symmetry=a1 + MO Center= 7.8D-19, -3.9D-14, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.893452 1 C s 11 -2.073171 1 C pz + 95 -2.028078 3 H s 118 -2.028078 4 H s + 50 1.804338 2 O s 14 -1.375263 1 C pz + 57 -1.336905 2 O pz 3 -0.940152 1 C s + 94 -0.855581 3 H s 117 -0.855581 4 H s + + Vector 121 Occ=0.000000D+00 E= 5.735426D+00 Symmetry=a1 + MO Center= 4.5D-19, -1.5D-13, -6.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 6.442371 2 O s 11 -5.103763 1 C pz + 51 2.945683 2 O s 60 -2.754498 2 O pz + 94 -2.716828 3 H s 95 -2.726540 3 H s + 117 -2.716828 4 H s 118 -2.726540 4 H s + 14 -2.525165 1 C pz 101 2.239250 3 H py + + Vector 122 Occ=0.000000D+00 E= 5.953105D+00 Symmetry=b2 + MO Center= -3.4D-18, 7.5D-13, -2.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 6.196821 3 H s 117 -6.196821 4 H s + 10 -5.042974 1 C py 24 4.205026 1 C d -1 + 59 -3.664140 2 O py 102 2.813274 3 H pz + 125 -2.813274 4 H pz 95 2.314544 3 H s + 118 -2.314544 4 H s 101 -2.079423 3 H py + + Vector 123 Occ=0.000000D+00 E= 6.043272D+00 Symmetry=a1 + MO Center= -8.0D-18, -2.8D-13, 1.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 9.344001 2 O s 11 -8.202662 1 C pz + 94 -5.205134 3 H s 117 -5.205134 4 H s + 60 -5.083777 2 O pz 51 4.762172 2 O s + 14 -4.297302 1 C pz 57 -2.789335 2 O pz + 95 -2.482308 3 H s 118 -2.482308 4 H s + + Vector 124 Occ=0.000000D+00 E= 6.335021D+00 Symmetry=b2 + MO Center= 3.0D-19, -4.2D-13, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.683212 1 C py 95 -8.287845 3 H s + 118 8.287845 4 H s 94 -8.157816 3 H s + 117 8.157816 4 H s 13 7.599852 1 C py + 101 3.303798 3 H py 124 3.303798 4 H py + 24 -2.950501 1 C d -1 104 1.949959 3 H py + + Vector 125 Occ=0.000000D+00 E= 6.376106D+00 Symmetry=b1 + MO Center= 7.3D-18, -8.8D-16, 6.7D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.216179 2 O f 3 92 -0.669891 2 O f 3 + 46 0.415018 1 C f 3 100 -0.347246 3 H px + 123 -0.347246 4 H px 26 0.248973 1 C d 1 + 12 0.238588 1 C px 9 0.190466 1 C px + 44 0.109815 1 C f 1 58 0.108067 2 O px + + Vector 126 Occ=0.000000D+00 E= 6.413197D+00 Symmetry=b2 + MO Center= -1.3D-18, -2.4D-13, -8.1D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.749181 1 C py 94 -6.965077 3 H s + 117 6.965077 4 H s 95 -5.928067 3 H s + 118 5.928067 4 H s 13 5.415248 1 C py + 101 3.228621 3 H py 124 3.228621 4 H py + 24 -2.410696 1 C d -1 102 -1.516615 3 H pz + + Vector 127 Occ=0.000000D+00 E= 6.696482D+00 Symmetry=a2 + MO Center= -8.0D-17, 1.8D-17, 6.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.276515 2 O f -2 87 -0.945616 2 O f -2 + 41 -0.855910 1 C f -2 74 0.727947 2 O d -2 + 23 -0.474902 1 C d -2 28 -0.377191 1 C d -2 + 34 0.321572 1 C f -2 100 -0.225553 3 H px + 123 0.225553 4 H px 103 0.222509 3 H px + + Vector 128 Occ=0.000000D+00 E= 6.729323D+00 Symmetry=a1 + MO Center= -1.6D-19, 8.5D-15, 5.4D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.850982 2 O s 11 -1.300208 1 C pz + 84 1.229949 2 O f 2 51 1.072893 2 O s + 4 -1.010538 1 C s 27 -0.907148 1 C d 2 + 91 -0.854281 2 O f 2 60 -0.784712 2 O pz + 78 0.568980 2 O d 2 30 -0.543268 1 C d 0 + + Vector 129 Occ=0.000000D+00 E= 6.881399D+00 Symmetry=b1 + MO Center= -3.6D-17, -1.8D-15, 5.5D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.306579 2 O f 1 58 1.137850 2 O px + 77 0.730380 2 O d 1 90 -0.714877 2 O f 1 + 26 0.637650 1 C d 1 37 -0.532935 1 C f 1 + 12 -0.506844 1 C px 21 -0.421199 1 C d 1 + 55 -0.368362 2 O px 44 0.318020 1 C f 1 + + Vector 130 Occ=0.000000D+00 E= 6.980515D+00 Symmetry=a2 + MO Center= -6.1D-18, 3.1D-15, 6.3D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.222929 2 O d -2 69 -0.975084 2 O d -2 + 41 0.415282 1 C f -2 28 -0.367791 1 C d -2 + 103 0.305914 3 H px 126 -0.305914 4 H px + 87 0.258468 2 O f -2 100 0.208456 3 H px + 123 -0.208456 4 H px 74 0.206227 2 O d -2 + + Vector 131 Occ=0.000000D+00 E= 6.993127D+00 Symmetry=a1 + MO Center= -2.5D-19, -1.7D-14, 6.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.217528 2 O s 11 -2.085046 1 C pz + 51 1.704953 2 O s 60 -1.645943 2 O pz + 94 -1.227846 3 H s 117 -1.227846 4 H s + 57 -1.075930 2 O pz 68 -1.031755 2 O d 2 + 25 -1.016999 1 C d 0 5 -1.003638 1 C s + + Vector 132 Occ=0.000000D+00 E= 7.195329D+00 Symmetry=a1 + MO Center= 1.1D-18, 3.8D-15, 5.5D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.740802 1 C s 14 -3.081416 1 C pz + 50 2.994369 2 O s 11 -2.690594 1 C pz + 95 -2.366461 3 H s 118 -2.366461 4 H s + 94 -2.058596 3 H s 117 -2.058596 4 H s + 51 1.863152 2 O s 57 -1.551577 2 O pz + + Vector 133 Occ=0.000000D+00 E= 7.307044D+00 Symmetry=b1 + MO Center= -1.2D-18, 6.5D-16, 6.6D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.005606 2 O px 72 1.705470 2 O d 1 + 26 1.640160 1 C d 1 9 -1.369109 1 C px + 67 -1.277563 2 O d 1 55 0.651278 2 O px + 12 -0.593231 1 C px 77 0.594278 2 O d 1 + 90 -0.558225 2 O f 1 44 0.503095 1 C f 1 + + Vector 134 Occ=0.000000D+00 E= 7.470376D+00 Symmetry=b2 + MO Center= 1.3D-17, -3.2D-15, 4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.827469 2 O d -1 59 1.810196 2 O py + 35 -1.739087 1 C f -1 10 -1.639626 1 C py + 56 1.556888 2 O py 13 -1.427214 1 C py + 42 -1.235063 1 C f -1 81 1.194041 2 O f -1 + 95 1.019256 3 H s 118 -1.019256 4 H s + + Vector 135 Occ=0.000000D+00 E= 7.497161D+00 Symmetry=a1 + MO Center= 4.6D-18, 3.6D-14, 6.2D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.989659 2 O s 60 -2.724403 2 O pz + 11 -2.488878 1 C pz 71 1.621897 2 O d 0 + 4 -1.345328 1 C s 66 -1.236762 2 O d 0 + 51 1.207582 2 O s 94 -1.070970 3 H s + 117 -1.070970 4 H s 14 -0.992828 1 C pz + + Vector 136 Occ=0.000000D+00 E= 7.546187D+00 Symmetry=b2 + MO Center= 5.5D-19, -3.9D-14, 4.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.394373 1 C py 95 -3.395065 3 H s + 118 3.395065 4 H s 59 -3.192406 2 O py + 24 2.309959 1 C d -1 10 1.975363 1 C py + 70 1.288935 2 O d -1 75 1.233264 2 O d -1 + 65 -1.197765 2 O d -1 105 -0.883337 3 H pz + + Vector 137 Occ=0.000000D+00 E= 1.470074D+01 Symmetry=a1 + MO Center= 6.5D-20, 3.1D-15, 3.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.605840 1 C s 48 -7.159902 2 O s + 47 -4.501728 2 O s 25 3.801205 1 C d 0 + 57 3.099830 2 O pz 49 2.499640 2 O s + 94 -2.481020 3 H s 117 -2.481020 4 H s + 3 -1.929797 1 C s 95 -1.921711 3 H s + + Vector 138 Occ=0.000000D+00 E= 1.627335D+01 Symmetry=a1 + MO Center= -4.0D-20, -3.3D-13, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.831006 1 C s 2 14.794539 1 C s + 1 8.035035 1 C s 94 -6.301945 3 H s + 117 -6.301945 4 H s 95 -6.175315 3 H s + 118 -6.175315 4 H s 60 5.407160 2 O pz + 50 -5.216393 2 O s 101 3.124787 3 H py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 11 9 10 + overlap 1.000 1.000 0.989 0.983 0.760 0.991 0.976 0.735 0.979 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 13 12 8 14 15 16 17 18 19 20 + overlap 0.968 0.988 0.986 0.985 0.987 0.998 0.956 0.995 0.963 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.984 0.985 0.992 0.986 0.993 0.995 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 + overlap 0.999 0.958 0.995 0.996 0.995 0.997 0.998 0.994 0.985 0.997 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 0.998 0.996 0.985 0.992 0.999 0.998 0.997 0.998 0.996 0.998 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 0.990 0.996 0.999 0.996 0.999 0.964 0.998 0.998 0.980 0.997 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.998 0.997 0.997 1.000 0.999 0.998 0.999 0.998 0.995 0.999 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.999 1.000 0.985 0.980 0.999 1.000 1.000 0.990 0.999 0.999 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 0.995 0.998 0.995 0.999 0.999 0.994 0.996 0.994 0.996 0.999 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 99 100 + overlap 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.998 0.999 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 105 106 107 108 109 110 + overlap 0.995 0.999 0.991 0.997 1.000 0.988 0.997 0.999 0.999 1.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 111 112 113 114 115 116 117 118 119 120 + overlap 1.000 1.000 0.994 0.994 0.997 0.994 1.000 1.000 0.998 1.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 123 124 125 126 127 128 129 130 + overlap 1.000 0.999 1.000 0.945 1.000 0.944 1.000 0.999 1.000 1.000 + + + alpha 131 132 133 134 135 136 137 138 + beta 131 132 133 134 135 136 137 138 + overlap 0.986 0.985 1.000 0.934 0.997 0.934 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 1.0617 (Exact = 0.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13860232 + + moments of inertia (a.u.) + ------------------ + 52.862334133979 0.000000000000 0.000000000000 + 0.000000000000 46.574047797659 0.000000000000 + 0.000000000000 0.000000000000 6.288286336320 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.083208 -1.176219 1.093011 0.000000 + + 2 2 0 0 -32.826521 -3.591448 -29.235074 0.000000 + 2 1 1 0 0.000000 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -13.519128 -6.639273 -13.119317 6.239463 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -14.056556 -17.805613 -24.203583 27.952640 + + + Task times cpu: 26.3s wall: 26.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 19 19 + current total bytes 0 0 + maximum total bytes 80136 30181928 + maximum total K-bytes 81 30182 + maximum total M-bytes 1 31 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 50.1s wall: 50.1s diff --git a/src/nwdft/include/cdft.fh b/src/nwdft/include/cdft.fh index c26b2b5985..24173d404c 100644 --- a/src/nwdft/include/cdft.fh +++ b/src/nwdft/include/cdft.fh @@ -43,6 +43,7 @@ cc AJL/Begin/FDE cc AJL/End logical & nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore, + & lmaxov_imom, & XCFIT, CDFIT, store_wght, ldelley, lcfac, nlcfac, lxfac, & nlxfac, xccomb, levelshift, damp, diis, direct, oskel, & oadapt, lssw, lkeeps,trunc_neigh, lb94, cs00, bqdontcare, @@ -69,7 +70,7 @@ c & AO_bas_han, CD_bas_han, XC_bas_han, , lrchi,irchi,lrdelchi,irdelchi, , g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index, - , g_sic_dens(2), aux_ik, g_s12m,g_s12p, + , g_sic_dens(2), aux_ik, g_s12m,g_s12p, g_movecs0(2), cc AJL/Begin/FDE & geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang, & nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, @@ -93,6 +94,7 @@ c c Logicals c & nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore, + & lmaxov_imom, & XCFIT, CDFIT, store_wght, ldelley, lcfac(numfunc), , nlcfac(numfunc),lxfac(numfunc), nlxfac(numfunc), , xccomb(numfunc), levelshift, damp, diis, @@ -123,7 +125,7 @@ c & AO_bas_han, CD_bas_han, XC_bas_han, , lrchi,irchi,lrdelchi,irdelchi, , g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index, - , g_sic_dens, aux_ik, g_s12m,g_s12p, + , g_sic_dens, aux_ik, g_s12m,g_s12p, g_movecs0, cc AJL/Begin/FDE & geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang, & nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F index 0b3cb1d668..f3babe5129 100644 --- a/src/nwdft/input_dft/dft_inpana.F +++ b/src/nwdft/input_dft/dft_inpana.F @@ -840,6 +840,12 @@ subroutine dft_inpana(rtdb) call util_print_centered & (LuOut,'Convergence Information',20,.true.) write(LuOut,3231)hl_tol, nfock + if(lmaxov_imom) then + write(luout,'(10x,a,/)') + I ' Initial Maximum Overlap Method' + elseif(lmaxov) then + write(luout,'(10x,a,/)') ' Maximum Overlap Method' + endif write(LuOut,3232)ndamp, rlshift asap_10c = ' ASAP ' start_10c = ' start ' diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F index d50a3376cf..81d3565eb0 100644 --- a/src/nwdft/input_dft/dft_rdinput.F +++ b/src/nwdft/input_dft/dft_rdinput.F @@ -172,7 +172,10 @@ Subroutine dft_rdinput(rtdb) & lmaxov)) lmaxov=.false. if (.not. rtdb_put(rtdb, 'dft:max_ovl', & mt_log, 1, lmaxov)) - & call errquit('dft_rdinput: rtdb_put failed', 6, RTDB_ERR) + & call errquit('dft_rdinput: rtdb_put failed', 6, RTDB_ERR) + else + if (.not. rtdb_get(rtdb, 'dft:imom', mt_log, 1, lmaxov_imom)) + & lmaxov_imom=.false. endif c if (.not. rtdb_get(rtdb, 'dft:lb94', mt_log, 1, diff --git a/src/nwdft/scf_dft/dft_canorg.F b/src/nwdft/scf_dft/dft_canorg.F index e65bf081c6..b9ec169f31 100644 --- a/src/nwdft/scf_dft/dft_canorg.F +++ b/src/nwdft/scf_dft/dft_canorg.F @@ -348,14 +348,6 @@ subroutine dft_convpam(oprint,iter,etnew,etold,enuc) endif if (nodiis)diising = .false. c - lmaxov = lmaxov_sv -c don't turn off max_ovl -c if ((lumo - homo).lt.-hl_tol.and.lmaxov)then -c lmaxov = .false. -c if (ga_nodeid().eq.0 .and. oprint) -c & write(LuOut,224)homo, lumo -c endif -c if (oprint.and.ga_nodeid().eq.0)then current_cpu = util_cpusec() if (nexc.le.1)then diff --git a/src/nwdft/scf_dft/dft_conv.fh b/src/nwdft/scf_dft/dft_conv.fh index 534841b4f1..ac2b023967 100644 --- a/src/nwdft/scf_dft/dft_conv.fh +++ b/src/nwdft/scf_dft/dft_conv.fh @@ -15,7 +15,7 @@ c convergence declarations double precision homo, lumo, homo_lumo_gap double precision ssmear,rho_n integer ndamp_input, ndamp_def - logical check_shift, lmaxov_sv + logical check_shift c c early convergence tolerances c @@ -28,7 +28,7 @@ c integer c logical . diising, damping, levelshifting,ldmix, . keep_damp_on,keep_levl_on, keep_diis_on, - . check_shift, lmaxov_sv + . check_shift diff --git a/src/nwdft/scf_dft/dft_diagn.F b/src/nwdft/scf_dft/dft_diagn.F index 24dbea820b..b0850cce75 100644 --- a/src/nwdft/scf_dft/dft_diagn.F +++ b/src/nwdft/scf_dft/dft_diagn.F @@ -3,6 +3,7 @@ subroutine dft_diagn(levelshifting, , nmo,ncanorg, . g_fock,g_s,g_movecs,g_tmp,g_svecs, + , g_movecs_old, , evals,svals,nocc,homo,lumo,toll_s, c c MN solvation models --> @@ -31,6 +32,7 @@ subroutine dft_diagn(levelshifting, integer g_s ! [in] integer g_movecs ! [in] integer g_svecs ! [in] + integer g_movecs_old ! [in] integer nocc ! [in] double precision evals(*) ! [out] double precision svals(*) ! [in] @@ -197,7 +199,7 @@ subroutine dft_diagn(levelshifting, c if (lmaxov)then call dft_mxovl(ao_bas_han, evals, - & g_movecst, g_movecs, g_s, g_fock, + & g_movecst, g_movecs_old, g_s, g_fock, , nocc,oprint_conv_details, , homo,lumo) endif diff --git a/src/nwdft/scf_dft/dft_mxovl.F b/src/nwdft/scf_dft/dft_mxovl.F index a635fc3b79..4f13ad0f3b 100644 --- a/src/nwdft/scf_dft/dft_mxovl.F +++ b/src/nwdft/scf_dft/dft_mxovl.F @@ -86,12 +86,12 @@ subroutine dft_mxovl(basis, evals, c write(*,*)' orbital order: ',(int_mb(k_ord+i-1),i=1,nbf) c endif c - call ga_copy(g_evecs,g_oevecs) + call ga_copy(g_evecs,g_tmp) call dcopy(nbf,evals,1,dbl_mb(k_tmp),1) call dfill(nbf,0.d0,evals,1) do i=me+1,nbf,nproc ix=int_mb(k_ord+i-1) - call get_col(g_oevecs,nbf,ix,DBL_MB(k_scr)) + call get_col(g_tmp,nbf,ix,DBL_MB(k_scr)) evals(i)=dbl_mb(k_tmp+ix-1) call put_col(g_evecs,nbf,i,DBL_MB(k_scr)) enddo diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index c17401ffc5..584cc77321 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -297,7 +297,6 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, call ecce_print_module_entry('dft') dft_scf = .false. ocosmo_got_gasphase = .false. - lmaxov_sv = lmaxov oprint = util_print('information', print_low) oprint_info = util_print('common', print_debug) oprint_parm = util_print('parameters', print_default) @@ -866,7 +865,19 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, endif if(staticguess) llldb_out=util_statldb(llldb,rtdb) call dft_guessout(nmo,nbf_ao,g_gmovecs,g_movecs,ipol) -cedo store g_movecs for max_ovl as g_movecs0 + if (.not.rtdb_get(rtdb, 'dft:imom', mt_log, 1, + & lmaxov_imom)) lmaxov_imom=.false. + if (lmaxov_imom) then +c store g_movecs for max_ovl as g_movecs0 + if(.not.ga_duplicate(g_movecs(1),g_movecs0(1),'movecs0')) + & call errquit('dft_scf: ga_duplicate failed',0, GA_ERR) + call ga_copy(g_movecs(1),g_movecs0(1)) + if(ipol.gt.1) then + if(.not.ga_duplicate(g_movecs(2),g_movecs0(2),'movecs0')) + & call errquit('dft_scf: ga_duplicate failed',2,GA_ERR) + call ga_copy(g_movecs(2),g_movecs0(2)) + endif + endif if (me.eq.0.and.oprint) & write(LuOut,'(2x," Time after variat. SCF: ",f8.1)') & util_wallsec() @@ -1463,9 +1474,13 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, endif enddo endif + if (.not.lmaxov_imom) then + g_movecs0(ispin)=g_movecs(ispin) + endif call dft_diagn(levelshifting, , nmo(ispin),ncanorg, . g_focks(ispin),g_s,g_movecs(ispin),g_tmp,g_svecs, + . g_movecs0(ispin), , dbl_mb(k_eval(ispin)),svals,noc(ispin), , homo,lumo,toll_s, , oprint_intermediate_fock,oprint_time, @@ -2521,7 +2536,15 @@ logical function dft_scf(rtdb, Etold, Enuc, iVcoul_opt, iVxc_opt, & ('dft_scf: could not destroy g_focks1', 0, GA_ERR) if (ipol.gt.1) then if (.not. ga_destroy(g_focks(2))) call errquit - & ('dft_scf: could not destroy g_focks2', 0, GA_ERR) + & ('dft_scf: could not destroy g_focks2', 0, GA_ERR) + if (lmaxov_imom) then + if (.not. ga_destroy(g_movecs0(1))) call errquit + & ('dft_scf: could not destroy g_movecs01', 0, GA_ERR) + if (ipol.gt.1) then + if (.not. ga_destroy(g_movecs0(2))) call errquit + & ('dft_scf: could not destroy g_movecs02', 0, GA_ERR) + endif + endif end if c c == if frozen embedding == diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F index 0faeb153e9..559f2c1545 100644 --- a/src/nwdft/so_dft/dft_scf_so.F +++ b/src/nwdft/so_dft/dft_scf_so.F @@ -204,7 +204,7 @@ logical function dft_scf_so double precision homo, lumo, homo_lumo_gap integer l_ir, k_ir logical last_time_energy - logical check_shift, lmaxov_sv + logical check_shift character*7 name character*4 scftype character*255 basis_name, basis_trans @@ -272,7 +272,6 @@ logical function dft_scf_so call ecce_print_module_entry('dft') dft_scf_so = .false. nbf_mo = 2*nbf_ao - lmaxov_sv = lmaxov oprint = util_print('information', print_low) oprint_info = util_print('common', print_debug) oprint_parm = util_print('parameters', print_default) @@ -2040,16 +2039,6 @@ logical function dft_scf_so c Etold = Etnew ! store new energy c - lmaxov = lmaxov_sv - if ((lumo - homo).lt.-hl_tol.and.lmaxov)then - lmaxov = .false. - if (me.eq.0 .and. oprint_conv_details) - & write(LuOut,224)homo, lumo - 224 format(10x,' HOMO = ',f6.2,' LUMO = ',f6.2, - & /,10x,'Significant orbital reordering with', - & ' maximum overlap', - & /,10x,'turned ON. Turning max_ovl OFF.') - endif c if (oprint_energy_step.and.me.eq.0)then current_cpu = util_cpusec() From 9e53663382e984c240cf2fd7192ba44496b5399b Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 29 Feb 2024 11:09:35 -0800 Subject: [PATCH 15/18] boron IMOM test --- QA/doqmtests.mpi | 2 + QA/tests/dft_boron_imom/dft_boron_imom.nw | 39 + QA/tests/dft_boron_imom/dft_boron_imom.out | 3143 ++++++++++++++++++++ 3 files changed, 3184 insertions(+) create mode 100644 QA/tests/dft_boron_imom/dft_boron_imom.nw create mode 100644 QA/tests/dft_boron_imom/dft_boron_imom.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3a0d77095f..7ddc7c9182 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -601,6 +601,8 @@ let "myexit+=$?" fi ./runtests.mpi.unix procs $np dft_formaldehyde_mom let "myexit+=$?" +./runtests.mpi.unix procs $np dft_boron_imom +let "myexit+=$?" #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.nw b/QA/tests/dft_boron_imom/dft_boron_imom.nw new file mode 100644 index 0000000000..44edf925ae --- /dev/null +++ b/QA/tests/dft_boron_imom/dft_boron_imom.nw @@ -0,0 +1,39 @@ +echo +start +# 2 2P (2px -> 3py) state of boron +# https://dx.doi.org/10.1021/acs.jctc.0c00502 + +geometry + symmetry c2v + B 0. 0. 0. +end + +BASIS "ao basis" spherical +* library aug-cc-pvtz +END + +dft + xc hfexch + mult 2 + vectors input atomic output boron_ground.mos +end +task dft + +dft + max_ovl + mult 2 + xc hfexch + vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos + convergence lshift 0. density 1d-9 +end + +set dft:imom t +task dft + + +dft + vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos +end + +set dft:imom f +task dft \ No newline at end of file diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.out b/QA/tests/dft_boron_imom/dft_boron_imom.out new file mode 100644 index 0000000000..0961f60543 --- /dev/null +++ b/QA/tests/dft_boron_imom/dft_boron_imom.out @@ -0,0 +1,3143 @@ + argument 1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +echo +start +# 2 2P (2px -> 3py) state of boron +# https://dx.doi.org/10.1021/acs.jctc.0c00502 + +geometry + symmetry c2v + B 0. 0. 0. +end + +BASIS "ao basis" spherical +* library aug-cc-pvtz +END + +dft + xc hfexch + mult 2 + vectors input atomic output boron_ground.mos +end +task dft + +dft + max_ovl + mult 2 + xc hfexch + vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos + convergence lshift 0. density 1d-9 +end + +set dft:imom t +task dft + + +dft + vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos +end + +set dft:imom f +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = mica + program = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem + date = Thu Feb 29 11:08:09 2024 + + compiled = Wed_Feb_28_17:24:33_2024 + source = /home/edo/nwchem/nwchem-flaccid-fraction + nwchem branch = 7.2.1 + nwchem revision = v7.2.0-beta1-1016-g1539d432fc + ga revision = 5.8.0 + use scalapack = T + input = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + prefix = dft_boron_imom. + data base = ./dft_boron_imom.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 B 5.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + B 11.009310 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + XYZ format geometry + ------------------- + 1 + geometry + B 0.00000000 0.00000000 0.00000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvtz on all atoms + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + B (Boron) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.47300000E+03 0.000555 + 1 S 8.20900000E+02 0.004291 + 1 S 1.86800000E+02 0.021949 + 1 S 5.28300000E+01 0.084441 + 1 S 1.70800000E+01 0.238557 + 1 S 5.99900000E+00 0.435072 + 1 S 2.20800000E+00 0.341955 + 1 S 2.41500000E-01 -0.009545 + + 2 S 5.47300000E+03 -0.000112 + 2 S 8.20900000E+02 -0.000868 + 2 S 1.86800000E+02 -0.004484 + 2 S 5.28300000E+01 -0.017683 + 2 S 1.70800000E+01 -0.053639 + 2 S 5.99900000E+00 -0.119005 + 2 S 2.20800000E+00 -0.165824 + 2 S 2.41500000E-01 0.595981 + + 3 S 5.87900000E-01 1.000000 + + 4 S 8.61000000E-02 1.000000 + + 5 S 2.91400000E-02 1.000000 + + 6 P 1.20500000E+01 0.013118 + 6 P 2.61300000E+00 0.079896 + 6 P 7.47500000E-01 0.277275 + + 7 P 2.38500000E-01 1.000000 + + 8 P 7.69800000E-02 1.000000 + + 9 P 2.09600000E-02 1.000000 + + 10 D 6.61000000E-01 1.000000 + + 11 D 1.99000000E-01 1.000000 + + 12 D 6.04000000E-02 1.000000 + + 13 F 4.90000000E-01 1.000000 + + 14 F 1.63000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + Symmetry analysis of basis + -------------------------- + + a1 19 + a2 5 + b1 11 + b2 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 5 + Alpha electrons : 3 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -24.53449978 + + Non-variational initial energy + ------------------------------ + + Total energy = -24.358763 + 1-e energy = -32.376193 + 2-e energy = 8.017430 + HOMO = -0.001379 + LUMO = -0.001379 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + + !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 b2 5 a1 + 6 a1 7 b1 8 b2 9 a1 10 a1 + 11 a1 12 b2 13 a2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + + !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 b2 5 a1 + 6 a1 7 b1 8 b2 9 a1 10 a1 + 11 a1 12 b2 13 a2 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26212440 + Stack Space remaining (MW): 26.21 26213916 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -24.4800253006 -2.45D+01 6.06D-03 2.35D-02 0.3 + 1.54D-03 4.67D-03 + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -24.5217884924 -4.18D-02 2.33D-03 4.81D-03 0.3 + 8.19D-04 1.40D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -24.5295754720 -7.79D-03 1.89D-03 1.16D-03 0.4 + 1.05D-03 4.78D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -24.5320868941 -2.51D-03 3.24D-04 5.10D-05 0.5 + 1.84D-04 1.76D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -24.5321631225 -7.62D-05 9.88D-05 2.22D-06 0.5 + 1.10D-04 5.03D-06 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -24.5321713859 -8.26D-06 1.42D-05 1.09D-07 0.6 + 1.24D-05 6.05D-08 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -24.5321715283 -1.42D-07 1.74D-06 2.00D-09 0.7 + 4.01D-07 2.60D-10 + + + Total DFT energy = -24.532171528273 + One electron energy = -32.365433186348 + Coulomb energy = 11.602111652558 + Exchange-Corr. energy = -3.768849994483 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.701729D+00 Symmetry=a1 + MO Center= 9.1D-25, -1.0D-26, 1.9D-19, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979333 1 B s 3 0.038646 1 B s + + Vector 2 Occ=1.000000D+00 E=-5.453998D-01 Symmetry=a1 + MO Center= 2.9D-16, -8.7D-17, 1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589301 1 B s 4 0.386871 1 B s + 3 0.124323 1 B s 27 0.031713 1 B d 2 + + Vector 3 Occ=1.000000D+00 E=-3.184818D-01 Symmetry=b1 + MO Center= -5.8D-16, -3.6D-16, 4.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.513714 1 B px 6 0.338619 1 B px + 12 0.335614 1 B px + + Vector 4 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=a1 + MO Center= 2.7D-32, -6.6D-33, -3.0D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.716102 1 B pz 11 0.234288 1 B pz + 14 0.198805 1 B pz 8 0.138304 1 B pz + + Vector 5 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b2 + MO Center= 2.6D-31, 8.7D-17, -1.4D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.716102 1 B py 10 0.234288 1 B py + 13 0.198805 1 B py 7 0.138304 1 B py + + Vector 6 Occ=0.000000D+00 E= 5.910935D-02 Symmetry=b1 + MO Center= 8.6D-15, -7.5D-16, -1.6D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.182620 1 B px 12 -0.401276 1 B px + 6 -0.082595 1 B px 9 -0.041451 1 B px + + Vector 7 Occ=0.000000D+00 E= 6.568609D-02 Symmetry=a1 + MO Center= -8.0D-15, 3.1D-15, 1.4D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.638219 1 B s 4 -1.068183 1 B s + 1 0.061029 1 B s 3 -0.031507 1 B s + 2 -0.027680 1 B s 32 -0.027274 1 B d 2 + + Vector 8 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b2 + MO Center= 2.9D-29, -3.1D-15, -9.6D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.990806 1 B py 13 -0.835544 1 B py + 7 -0.203811 1 B py 10 -0.199701 1 B py + + Vector 9 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=a1 + MO Center= -1.1D-31, -2.5D-31, 4.7D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.990806 1 B pz 14 -0.835544 1 B pz + 8 -0.203811 1 B pz 11 -0.199701 1 B pz + + Vector 10 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=a1 + MO Center= -1.7D-29, 1.3D-32, 1.2D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.919686 1 B d 0 32 0.530981 1 B d 2 + 25 -0.110043 1 B d 0 27 -0.063533 1 B d 2 + 20 0.031279 1 B d 0 + + Vector 11 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=b2 + MO Center= -8.7D-33, 2.2D-31, 1.9D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.061962 1 B d -1 24 -0.127067 1 B d -1 + 19 0.036118 1 B d -1 + + Vector 12 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=b1 + MO Center= -1.4D-32, -1.9D-33, -2.3D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.052844 1 B d 1 26 -0.109192 1 B d 1 + 21 0.039237 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=a2 + MO Center= 2.2D-32, 7.7D-16, 6.2D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.052844 1 B d -2 23 -0.109192 1 B d -2 + 18 0.039237 1 B d -2 + + Vector 14 Occ=0.000000D+00 E= 1.897693D-01 Symmetry=a1 + MO Center= -2.3D-16, 1.3D-22, 1.0D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.909150 1 B d 2 30 -0.524898 1 B d 0 + 27 -0.090977 1 B d 2 4 -0.055270 1 B s + 5 0.053960 1 B s 25 0.052526 1 B d 0 + 22 0.034316 1 B d 2 + + Vector 15 Occ=0.000000D+00 E= 3.451676D-01 Symmetry=b1 + MO Center= -3.9D-18, 4.8D-18, 4.4D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.629681 1 B px 9 -0.927634 1 B px + 15 -0.619254 1 B px 6 -0.215067 1 B px + + Vector 16 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b2 + MO Center= -3.8D-33, 4.8D-23, -3.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.498726 1 B py 10 -1.084728 1 B py + 16 -0.540313 1 B py 7 -0.249477 1 B py + + Vector 17 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=a1 + MO Center= 5.5D-32, -1.5D-34, -2.3D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.498726 1 B pz 11 -1.084728 1 B pz + 17 -0.540313 1 B pz 8 -0.249477 1 B pz + + Vector 18 Occ=0.000000D+00 E= 5.060970D-01 Symmetry=a1 + MO Center= -2.0D-16, -4.9D-23, -4.3D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.834761 1 B s 2 -1.679501 1 B s + 5 -1.187033 1 B s 1 -0.558989 1 B s + 3 -0.352179 1 B s 27 -0.051217 1 B d 2 + 25 0.029570 1 B d 0 32 0.028472 1 B d 2 + + Vector 19 Occ=0.000000D+00 E= 6.528460D-01 Symmetry=a1 + MO Center= 1.4D-16, 1.2D-21, 1.8D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.051890 1 B d 2 25 -0.607309 1 B d 0 + 32 -0.526054 1 B d 2 30 0.303717 1 B d 0 + 4 0.123294 1 B s 2 -0.111196 1 B s + 5 -0.056958 1 B s 1 -0.030670 1 B s + + Vector 20 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=a2 + MO Center= 6.0D-32, 3.3D-16, 6.2D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.219192 1 B d -2 28 -0.604498 1 B d -2 + 18 -0.028703 1 B d -2 + + Vector 21 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b1 + MO Center= -6.8D-34, -1.8D-32, -1.2D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.219192 1 B d 1 31 -0.604498 1 B d 1 + 21 -0.028703 1 B d 1 + + Vector 22 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=a1 + MO Center= -1.7D-33, 5.7D-15, 5.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.835924 1 B f 0 45 0.647504 1 B f 2 + 36 -0.094774 1 B f 0 38 -0.073411 1 B f 2 + + Vector 23 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=b2 + MO Center= 5.5D-28, -2.1D-18, -4.5D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.023794 1 B f -1 40 0.264342 1 B f -3 + 35 -0.116074 1 B f -1 33 -0.029970 1 B f -3 + + Vector 24 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=a1 + MO Center= -1.0D-25, 2.1D-18, -2.7D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.062513 1 B d 0 27 0.613442 1 B d 2 + 30 -0.511047 1 B d 0 32 -0.295053 1 B d 2 + 20 -0.036889 1 B d 0 + + Vector 25 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=b2 + MO Center= -2.3D-14, -5.7D-15, 4.4D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.226884 1 B d -1 29 -0.590106 1 B d -1 + 19 -0.042596 1 B d -1 + + Vector 26 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a2 + MO Center= 2.3D-14, 1.1D-30, -6.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.056728 1 B f -2 34 -0.118406 1 B f -2 + + Vector 27 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=b1 + MO Center= 1.0D-25, 5.6D-31, 1.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.835417 1 B f 1 46 0.647111 1 B f 3 + 37 -0.093608 1 B f 1 39 -0.072509 1 B f 3 + + Vector 28 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=a1 + MO Center= -8.0D-25, 1.3D-17, -3.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.834924 1 B f 2 43 -0.646730 1 B f 0 + 38 -0.092799 1 B f 2 36 0.071881 1 B f 0 + 14 0.027476 1 B pz + + Vector 29 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=b2 + MO Center= 1.1D-16, 1.3D-20, 6.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.022569 1 B f -3 42 -0.264026 1 B f -1 + 33 -0.113655 1 B f -3 35 0.029345 1 B f -1 + 13 0.027476 1 B py + + Vector 30 Occ=0.000000D+00 E= 6.774827D-01 Symmetry=b1 + MO Center= 1.8D-20, -1.9D-23, -7.6D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.834800 1 B f 3 44 -0.646633 1 B f 1 + 39 -0.092525 1 B f 3 37 0.071670 1 B f 1 + 12 -0.028913 1 B px + + Vector 31 Occ=0.000000D+00 E= 1.523045D+00 Symmetry=b1 + MO Center= 1.2D-20, 1.7D-24, -4.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.597986 1 B px 6 -1.296484 1 B px + 12 -0.857302 1 B px 15 0.245920 1 B px + + Vector 32 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b2 + MO Center= 8.2D-36, 1.9D-22, -5.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.551855 1 B py 7 -1.313673 1 B py + 13 -0.825084 1 B py 16 0.237143 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=a1 + MO Center= 1.9D-32, -1.6D-23, 6.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.551855 1 B pz 8 -1.313673 1 B pz + 14 -0.825084 1 B pz 17 0.237143 1 B pz + + Vector 34 Occ=0.000000D+00 E= 2.116917D+00 Symmetry=a1 + MO Center= -1.7D-17, 3.7D-22, 1.4D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073468 1 B d 2 27 -0.723724 1 B d 2 + 20 -0.619767 1 B d 0 25 0.417843 1 B d 0 + 32 0.239090 1 B d 2 30 -0.138039 1 B d 0 + 2 -0.028788 1 B s + + Vector 35 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=b1 + MO Center= 4.7D-25, -2.4D-32, 2.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.239635 1 B d 1 26 -0.831389 1 B d 1 + 31 0.274854 1 B d 1 + + Vector 36 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=a2 + MO Center= -1.1D-16, -5.0D-24, -1.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 + 28 0.274854 1 B d -2 + + Vector 37 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=a1 + MO Center= -5.7D-31, 8.6D-22, -1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073291 1 B d 0 25 -0.707903 1 B d 0 + 22 0.619665 1 B d 2 27 -0.408708 1 B d 2 + 30 0.234714 1 B d 0 32 0.135512 1 B d 2 + + Vector 38 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=b2 + MO Center= -2.2D-32, -7.4D-25, 1.0D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239330 1 B d -1 24 -0.817416 1 B d -1 + 29 0.271024 1 B d -1 + + Vector 39 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=b2 + MO Center= -5.9D-34, -4.5D-25, -1.7D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.129444 1 B f -1 42 -0.490881 1 B f -1 + 33 0.291621 1 B f -3 40 -0.126745 1 B f -3 + + Vector 40 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=a1 + MO Center= -1.9D-32, 1.6D-17, -2.5D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.922187 1 B f 0 38 0.714323 1 B f 2 + 43 -0.400802 1 B f 0 45 -0.310460 1 B f 2 + + Vector 41 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=a2 + MO Center= 1.9D-17, 1.8D-32, 1.2D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166636 1 B f -2 41 -0.508315 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=b1 + MO Center= -4.8D-30, -3.5D-32, -1.1D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.922306 1 B f 1 39 0.714415 1 B f 3 + 44 -0.401858 1 B f 1 46 -0.311278 1 B f 3 + + Vector 43 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=a1 + MO Center= 8.5D-34, 1.0D-20, 4.3D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.922363 1 B f 2 36 -0.714459 1 B f 0 + 45 -0.402543 1 B f 2 43 0.311809 1 B f 0 + + Vector 44 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b2 + MO Center= -7.7D-33, -3.7D-22, -9.0D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.129659 1 B f -3 40 -0.493013 1 B f -3 + 35 -0.291677 1 B f -1 42 0.127295 1 B f -1 + + Vector 45 Occ=0.000000D+00 E= 2.219326D+00 Symmetry=b1 + MO Center= 4.0D-21, -9.1D-34, -1.4D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.922381 1 B f 3 37 -0.714473 1 B f 1 + 46 -0.402782 1 B f 3 44 0.311994 1 B f 1 + + Vector 46 Occ=0.000000D+00 E= 3.173757D+00 Symmetry=a1 + MO Center= 2.9D-18, -6.0D-26, -1.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.591677 1 B s 3 -2.566343 1 B s + 1 2.484755 1 B s 4 -2.293310 1 B s + 5 0.735227 1 B s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.686746D+00 Symmetry=a1 + MO Center= -1.1D-27, -6.8D-27, 2.2D-19, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981117 1 B s 3 0.035535 1 B s + + Vector 2 Occ=1.000000D+00 E=-4.465527D-01 Symmetry=a1 + MO Center= -1.6D-16, -2.5D-16, -4.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551321 1 B s 4 0.422041 1 B s + 3 0.114167 1 B s 27 -0.026981 1 B d 2 + + Vector 3 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=b2 + MO Center= -5.5D-33, 2.5D-16, -4.2D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.792274 1 B py 10 0.203360 1 B py + 13 0.144126 1 B py 7 0.116332 1 B py + + Vector 4 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=a1 + MO Center= -1.2D-32, 8.1D-33, 4.2D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.792274 1 B pz 11 0.203360 1 B pz + 14 0.144126 1 B pz 8 0.116332 1 B pz + + Vector 5 Occ=0.000000D+00 E= 4.389597D-02 Symmetry=b1 + MO Center= 3.6D-15, -4.7D-16, -1.7D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.989405 1 B px 9 0.134361 1 B px + 6 0.060661 1 B px 12 -0.055451 1 B px + + Vector 6 Occ=0.000000D+00 E= 7.051179D-02 Symmetry=a1 + MO Center= -3.2D-15, 8.4D-17, -3.8D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.659844 1 B s 4 -1.133246 1 B s + 1 0.070026 1 B s 32 -0.041227 1 B d 2 + 3 -0.026425 1 B s + + Vector 7 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=b2 + MO Center= 2.2D-31, -8.4D-17, 1.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.938169 1 B py 13 0.884829 1 B py + 7 0.207407 1 B py 10 0.194095 1 B py + + Vector 8 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=a1 + MO Center= -4.2D-31, 5.5D-33, 7.4D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.938169 1 B pz 14 0.884829 1 B pz + 8 0.207407 1 B pz 11 0.194095 1 B pz + + Vector 9 Occ=0.000000D+00 E= 1.312319D-01 Symmetry=b1 + MO Center= -7.8D-20, 1.1D-18, 4.9D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.995126 1 B px 15 -0.753680 1 B px + 6 0.215710 1 B px 9 0.156783 1 B px + + Vector 10 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=a1 + MO Center= 2.1D-29, -3.0D-31, -7.2D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.920066 1 B d 0 32 0.531200 1 B d 2 + 25 -0.110805 1 B d 0 27 -0.063973 1 B d 2 + 20 0.031169 1 B d 0 + + Vector 11 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=b2 + MO Center= -1.8D-31, -4.6D-34, 8.6D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.062401 1 B d -1 24 -0.127946 1 B d -1 + 19 0.035991 1 B d -1 + + Vector 12 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=a2 + MO Center= 4.4D-32, 4.7D-16, -2.4D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.070096 1 B d -2 23 -0.144203 1 B d -2 + 18 0.036824 1 B d -2 + + Vector 13 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b1 + MO Center= 2.0D-32, -8.9D-33, 1.4D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.070096 1 B d 1 26 -0.144203 1 B d 1 + 21 0.036824 1 B d 1 + + Vector 14 Occ=0.000000D+00 E= 2.003991D-01 Symmetry=a1 + MO Center= 2.4D-17, -1.9D-22, 1.1D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.928021 1 B d 2 30 -0.535793 1 B d 0 + 27 -0.129790 1 B d 2 5 0.087638 1 B s + 4 -0.084041 1 B s 25 0.074934 1 B d 0 + 2 0.039182 1 B s 22 0.031757 1 B d 2 + + Vector 15 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=b2 + MO Center= 7.0D-34, 1.2D-22, 5.5D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.478885 1 B py 10 -1.098207 1 B py + 16 -0.528402 1 B py 7 -0.251322 1 B py + + Vector 16 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=a1 + MO Center= 1.2D-31, 1.7D-34, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.478885 1 B pz 11 -1.098207 1 B pz + 17 -0.528402 1 B pz 8 -0.251322 1 B pz + + Vector 17 Occ=0.000000D+00 E= 4.385416D-01 Symmetry=b1 + MO Center= 2.5D-19, 2.0D-17, 1.6D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.419845 1 B px 9 -1.123160 1 B px + 15 -0.491995 1 B px 6 -0.259183 1 B px + + Vector 18 Occ=0.000000D+00 E= 5.299526D-01 Symmetry=a1 + MO Center= -2.8D-16, -8.3D-24, -4.5D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.813235 1 B s 2 -1.711609 1 B s + 5 -1.157330 1 B s 1 -0.570134 1 B s + 3 -0.344558 1 B s 27 -0.047875 1 B d 2 + 32 0.034508 1 B d 2 25 0.027641 1 B d 0 + + Vector 19 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=a1 + MO Center= 4.3D-28, 8.3D-16, 3.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.835965 1 B f 0 45 0.647536 1 B f 2 + 36 -0.094867 1 B f 0 38 -0.073484 1 B f 2 + + Vector 20 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b2 + MO Center= -7.6D-28, 1.4D-19, 7.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.023844 1 B f -1 40 0.264355 1 B f -3 + 35 -0.116188 1 B f -1 33 -0.030000 1 B f -3 + + Vector 21 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=a1 + MO Center= -3.3D-20, -1.4D-19, -2.9D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.063494 1 B d 0 27 0.614009 1 B d 2 + 30 -0.510663 1 B d 0 32 -0.294831 1 B d 2 + 20 -0.038489 1 B d 0 + + Vector 22 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=b2 + MO Center= -7.2D-15, -8.3D-16, -7.5D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.228018 1 B d -1 29 -0.589663 1 B d -1 + 19 -0.044443 1 B d -1 + + Vector 23 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=b1 + MO Center= 3.3D-20, -2.0D-27, -4.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.837223 1 B f 1 46 0.648510 1 B f 3 + 37 -0.097772 1 B f 1 39 -0.075734 1 B f 3 + + Vector 24 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=a2 + MO Center= 7.2D-15, -2.5D-28, -5.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.059012 1 B f -2 34 -0.123672 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=a1 + MO Center= -1.1D-23, -2.2D-19, 6.7D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.837735 1 B f 2 43 -0.648906 1 B f 0 + 38 -0.099573 1 B f 2 36 0.077129 1 B f 0 + 14 0.038519 1 B pz + + Vector 26 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=b2 + MO Center= 2.6D-17, -7.7D-22, 3.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.026011 1 B f -3 42 -0.264915 1 B f -1 + 33 -0.121951 1 B f -3 13 0.038519 1 B py + 35 0.031488 1 B f -1 + + Vector 27 Occ=0.000000D+00 E= 6.927665D-01 Symmetry=b1 + MO Center= -8.0D-22, -1.3D-19, 5.5D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.837848 1 B f 3 44 -0.648995 1 B f 1 + 39 -0.100213 1 B f 3 37 0.077625 1 B f 1 + 12 -0.047341 1 B px + + Vector 28 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=a2 + MO Center= -2.6D-17, 1.2D-19, 5.8D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.231128 1 B d -2 28 -0.577300 1 B d -2 + 18 -0.051436 1 B d -2 + + Vector 29 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=b1 + MO Center= 1.1D-23, -1.3D-31, 4.3D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.231128 1 B d 1 31 -0.577300 1 B d 1 + 21 -0.051436 1 B d 1 + + Vector 30 Occ=0.000000D+00 E= 7.098093D-01 Symmetry=a1 + MO Center= 1.0D-17, -9.8D-24, -3.4D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.065784 1 B d 2 25 -0.615331 1 B d 0 + 32 -0.495195 1 B d 2 30 0.285901 1 B d 0 + 4 0.123677 1 B s 5 -0.052494 1 B s + 2 -0.049400 1 B s 22 -0.046703 1 B d 2 + 1 -0.029646 1 B s 20 0.026964 1 B d 0 + + Vector 31 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b2 + MO Center= -1.8D-18, -6.5D-23, 5.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.547259 1 B py 7 -1.314845 1 B py + 13 -0.820294 1 B py 16 0.235635 1 B py + + Vector 32 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=a1 + MO Center= -1.1D-24, -7.1D-26, 1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.547259 1 B pz 8 -1.314845 1 B pz + 14 -0.820294 1 B pz 17 0.235635 1 B pz + + Vector 33 Occ=0.000000D+00 E= 1.604286D+00 Symmetry=b1 + MO Center= -1.2D-18, 3.1D-19, 5.8D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.540885 1 B px 6 -1.315681 1 B px + 12 -0.808358 1 B px 15 0.231286 1 B px + + Vector 34 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=a1 + MO Center= -5.4D-22, 2.3D-23, -4.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073238 1 B d 0 25 -0.706308 1 B d 0 + 22 0.619634 1 B d 2 27 -0.407787 1 B d 2 + 30 0.234060 1 B d 0 32 0.135135 1 B d 2 + + Vector 35 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=b2 + MO Center= -6.6D-18, 2.7D-17, 5.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239269 1 B d -1 24 -0.815575 1 B d -1 + 29 0.270270 1 B d -1 + + Vector 36 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b1 + MO Center= 1.2D-24, 3.1D-32, 1.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.238974 1 B d 1 26 -0.808139 1 B d 1 + 31 0.266576 1 B d 1 + + Vector 37 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=a2 + MO Center= 1.7D-18, -2.4D-17, 2.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.238974 1 B d -2 23 -0.808139 1 B d -2 + 28 0.266576 1 B d -2 + + Vector 38 Occ=0.000000D+00 E= 2.184611D+00 Symmetry=a1 + MO Center= 2.0D-17, 1.9D-22, 8.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.072585 1 B d 2 27 -0.697309 1 B d 2 + 20 -0.619257 1 B d 0 25 0.402592 1 B d 0 + 32 0.229623 1 B d 2 30 -0.132573 1 B d 0 + 2 0.050586 1 B s 4 -0.045984 1 B s + + Vector 39 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=b2 + MO Center= 1.7D-34, -5.4D-26, 1.7D-18, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.129432 1 B f -1 42 -0.490777 1 B f -1 + 33 0.291618 1 B f -3 40 -0.126718 1 B f -3 + + Vector 40 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=a1 + MO Center= -9.0D-33, -2.1D-17, -1.1D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.922178 1 B f 0 38 0.714316 1 B f 2 + 43 -0.400717 1 B f 0 45 -0.310394 1 B f 2 + + Vector 41 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a2 + MO Center= 3.7D-17, -1.2D-33, 1.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166089 1 B f -2 41 -0.503539 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=b1 + MO Center= 5.4D-22, 9.8D-34, -1.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.921874 1 B f 1 39 0.714081 1 B f 3 + 44 -0.398082 1 B f 1 46 -0.308353 1 B f 3 + + Vector 43 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b2 + MO Center= 2.5D-32, -2.2D-22, -3.0D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.128648 1 B f -3 40 -0.485467 1 B f -3 + 35 -0.291416 1 B f -1 42 0.125347 1 B f -1 + 10 0.030204 1 B py + + Vector 44 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=a1 + MO Center= 1.2D-32, -8.4D-23, -3.4D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.921537 1 B f 2 36 -0.713820 1 B f 0 + 45 -0.396382 1 B f 2 43 0.307036 1 B f 0 + 11 0.030204 1 B pz + + Vector 45 Occ=0.000000D+00 E= 2.258802D+00 Symmetry=b1 + MO Center= -2.7D-17, -2.8D-33, -2.8D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.921382 1 B f 3 37 -0.713699 1 B f 1 + 46 -0.395784 1 B f 3 44 0.306573 1 B f 1 + 9 -0.038596 1 B px + + Vector 46 Occ=0.000000D+00 E= 3.195216D+00 Symmetry=a1 + MO Center= -1.3D-19, -4.8D-24, -1.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.583566 1 B s 3 -2.568050 1 B s + 1 2.481236 1 B s 4 -2.281008 1 B s + 5 0.730816 1 B s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 9 4 3 5 6 7 8 10 + overlap 1.000 0.994 0.813 0.996 0.996 0.877 0.999 0.996 0.996 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 17 15 16 18 30 28 + overlap 1.000 1.000 1.000 0.998 0.936 1.000 1.000 0.999 0.996 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 29 19 20 21 22 24 23 25 26 27 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 31 32 38 36 37 34 35 39 40 + overlap 0.999 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 + beta 41 42 44 43 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7612 (Exact = 0.7500) + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + Symmetry analysis of basis + -------------------------- + + a1 19 + a2 5 + b1 11 + b2 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 5 + Alpha electrons : 3 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Initial Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + + Swapping alpha orbitals 8 3 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 a1 5 b2 + 6 b1 7 a1 8 b1 9 a1 10 a1 + 11 b2 12 b1 13 a2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 a1 5 b1 + 6 a1 7 b2 8 a1 9 b1 10 a1 + 11 b2 12 a2 13 b1 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26212440 + Stack Space remaining (MW): 26.21 26213916 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 0.8 + 2.26D-03 1.12D-02 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 0.8 + 1.49D-03 5.43D-03 + d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 3.47D-02 1.93D-03 0.9 + 9.02D-04 7.40D-04 + d= 0,ls=0.0,diis 4 -24.2858800456 2.43D-01 1.97D-03 2.10D-02 0.9 + 7.16D-04 2.02D-02 + d= 0,ls=0.0,diis 5 -24.2936498516 -7.77D-03 2.99D-03 1.53D-02 1.0 + 1.15D-03 1.45D-02 + d= 0,ls=0.0,diis 6 -24.3032190278 -9.57D-03 4.05D-03 7.96D-03 1.1 + 1.47D-03 7.25D-03 + d= 0,ls=0.0,diis 7 -24.3105846994 -7.37D-03 2.07D-03 2.05D-03 1.1 + 8.14D-04 1.70D-03 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 8 -24.3123061571 -1.72D-03 1.52D-03 3.10D-04 1.2 + 5.49D-04 2.30D-04 + d= 0,ls=0.0,diis 9 -24.3126411938 -3.35D-04 1.32D-04 1.68D-06 1.2 + 5.62D-05 2.71D-06 + d= 0,ls=0.0,diis 10 -24.3126425130 -1.32D-06 2.30D-05 4.07D-08 1.3 + 3.36D-06 3.38D-09 + d= 0,ls=0.0,diis 11 -24.3126424538 5.92D-08 1.01D-05 1.73D-08 1.4 + 4.40D-06 1.48D-08 + d= 0,ls=0.0,diis 12 -24.3126424625 -8.76D-09 1.92D-06 8.16D-10 1.4 + 5.60D-07 5.68D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 13 -24.3126424629 -3.89D-10 3.77D-07 2.06D-11 1.5 + 1.15D-07 1.60D-11 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 14 -24.3126424629 -1.09D-11 1.03D-08 1.32D-14 1.5 + 8.52D-10 2.96D-15 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 15 -24.3126424629 1.42D-14 1.35D-09 2.08D-16 1.6 + 1.17D-10 2.89D-17 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 16 -24.3126424629 1.78D-14 7.79D-10 1.12D-17 1.6 + 3.63D-11 5.34D-18 + + + Total DFT energy = -24.312642462925 + One electron energy = -31.075156060450 + Coulomb energy = 10.321820737826 + Exchange-Corr. energy = -3.559307140301 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + b1 0.0 0.0 + b2 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.019269D+00 Symmetry=a1 + MO Center= -7.6D-33, -4.6D-31, -5.8D-20, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981300 1 B s 3 0.035202 1 B s + + Vector 2 Occ=1.000000D+00 E=-7.223996D-01 Symmetry=a1 + MO Center= 6.1D-21, -7.8D-17, -1.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.673983 1 B s 4 0.271849 1 B s + 3 0.173459 1 B s + + Vector 3 Occ=1.000000D+00 E=-7.597063D-02 Symmetry=b2 + MO Center= 2.0D-15, -5.3D-15, 5.3D-17, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.081870 1 B py 10 -0.195803 1 B py + 13 -0.178617 1 B py 7 -0.121408 1 B py + + Vector 4 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=a1 + MO Center= 5.5D-16, -1.6D-15, 3.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.467507 1 B pz 14 0.398517 1 B pz + 8 0.299620 1 B pz 17 0.065325 1 B pz + + Vector 5 Occ=0.000000D+00 E=-1.345122D-01 Symmetry=b2 + MO Center= 1.5D-16, 4.4D-16, -3.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.499427 1 B py 13 0.356973 1 B py + 7 0.320240 1 B py 16 0.038670 1 B py + + Vector 6 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=b1 + MO Center= -5.3D-15, 1.1D-15, -4.2D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.133141 1 B px 12 -0.315005 1 B px + 9 -0.152103 1 B px 6 -0.117937 1 B px + + Vector 7 Occ=0.000000D+00 E=-5.331176D-03 Symmetry=a1 + MO Center= 5.4D-15, 5.6D-15, -2.5D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.531037 1 B s 4 -0.808232 1 B s + 2 -0.123252 1 B s 32 -0.061356 1 B d 2 + 3 -0.054770 1 B s 30 -0.035424 1 B d 0 + + Vector 8 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=b1 + MO Center= 2.5D-16, -6.3D-17, -2.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.467507 1 B px 12 0.398517 1 B px + 6 0.299620 1 B px 15 0.065325 1 B px + + Vector 9 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=a1 + MO Center= -2.8D-17, -4.9D-16, 1.2D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.133141 1 B pz 14 -0.315005 1 B pz + 11 -0.152103 1 B pz 8 -0.117937 1 B pz + + Vector 10 Occ=0.000000D+00 E= 1.203889D-01 Symmetry=a1 + MO Center= -4.0D-16, 1.6D-16, -1.6D-15, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.882638 1 B d 2 30 0.509591 1 B d 0 + 5 0.065960 1 B s 2 -0.045694 1 B s + 27 -0.040645 1 B d 2 22 0.028542 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=b2 + MO Center= -4.0D-29, 2.1D-15, -4.8D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.020049 1 B d -1 24 -0.044524 1 B d -1 + 19 0.032887 1 B d -1 + + Vector 12 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=b1 + MO Center= 7.1D-17, -4.2D-16, 5.8D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.013792 1 B d 1 26 -0.032918 1 B d 1 + 21 0.032462 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=a2 + MO Center= -2.3D-15, -8.0D-16, 9.3D-17, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.020049 1 B d -2 23 -0.044524 1 B d -2 + 18 0.032887 1 B d -2 + + Vector 14 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=a1 + MO Center= -1.7D-17, 6.9D-17, 2.9D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.877970 1 B d 0 32 -0.506896 1 B d 2 + 25 -0.028508 1 B d 0 20 0.028113 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=b1 + MO Center= 2.7D-17, 7.8D-17, -1.9D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.615486 1 B px 9 -0.923328 1 B px + 15 -0.696636 1 B px 6 -0.251722 1 B px + + Vector 16 Occ=0.000000D+00 E= 2.467028D-01 Symmetry=b2 + MO Center= -1.9D-18, 9.2D-19, 2.1D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.642216 1 B py 10 -0.885415 1 B py + 16 -0.774246 1 B py 7 -0.238628 1 B py + + Vector 17 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=a1 + MO Center= -5.3D-18, 1.5D-25, -1.4D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.615486 1 B pz 11 -0.923328 1 B pz + 17 -0.696636 1 B pz 8 -0.251722 1 B pz + + Vector 18 Occ=0.000000D+00 E= 3.618589D-01 Symmetry=a1 + MO Center= 4.9D-17, -6.6D-16, 9.4D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.887849 1 B s 2 -1.554231 1 B s + 5 -1.307766 1 B s 1 -0.508684 1 B s + 3 -0.394969 1 B s 32 -0.027629 1 B d 2 + + Vector 19 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=a1 + MO Center= -3.7D-17, 1.5D-19, -8.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.047250 1 B d 0 27 -0.604630 1 B d 2 + 30 -0.572792 1 B d 0 32 0.330702 1 B d 2 + + Vector 20 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=a2 + MO Center= 1.6D-16, -3.3D-16, 1.3D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.207355 1 B d -2 28 -0.651310 1 B d -2 + + Vector 21 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=b1 + MO Center= 3.0D-17, 8.0D-16, 4.8D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.209260 1 B d 1 31 -0.661404 1 B d 1 + + Vector 22 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=a1 + MO Center= -2.2D-18, 9.4D-26, 1.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.828499 1 B f 2 43 0.641752 1 B f 0 + 38 -0.078108 1 B f 2 36 -0.060502 1 B f 0 + + Vector 23 Occ=0.000000D+00 E= 5.596758D-01 Symmetry=b2 + MO Center= 6.5D-17, -1.7D-25, 2.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.828438 1 B f -3 42 0.641706 1 B f -1 + 33 -0.078031 1 B f -3 35 -0.060442 1 B f -1 + + Vector 24 Occ=0.000000D+00 E= 5.184617D-01 Symmetry=a1 + MO Center= 2.2D-17, 6.8D-17, -3.5D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.044838 1 B d 2 25 0.603237 1 B d 0 + 32 -0.561083 1 B d 2 30 -0.323941 1 B d 0 + 4 -0.033491 1 B s 2 0.025130 1 B s + + Vector 25 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=b2 + MO Center= 1.2D-17, -1.4D-22, -2.1D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.207355 1 B d -1 29 -0.651310 1 B d -1 + + Vector 26 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=a2 + MO Center= -1.2D-17, -2.8D-16, -1.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.048171 1 B f -2 34 -0.099084 1 B f -2 + + Vector 27 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=b1 + MO Center= -1.4D-25, -6.4D-17, 1.2D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.014700 1 B f 3 44 0.261994 1 B f 1 + 39 -0.095662 1 B f 3 + + Vector 28 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=a1 + MO Center= -5.4D-16, -1.2D-27, 3.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.828811 1 B f 0 45 -0.641994 1 B f 2 + 36 -0.078686 1 B f 0 38 0.060950 1 B f 2 + + Vector 29 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=b2 + MO Center= -3.2D-17, -6.4D-23, 3.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.828652 1 B f -1 40 -0.641871 1 B f -3 + 35 -0.078333 1 B f -1 33 0.060676 1 B f -3 + + Vector 30 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=b1 + MO Center= -1.7D-25, -1.9D-26, 6.5D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.015082 1 B f 1 46 -0.262093 1 B f 3 + 37 -0.096370 1 B f 1 + + Vector 31 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=b1 + MO Center= -8.5D-22, 9.4D-19, -6.9D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.608084 1 B px 6 -1.296795 1 B px + 12 -0.892862 1 B px 15 0.262889 1 B px + + Vector 32 Occ=0.000000D+00 E= 1.316343D+00 Symmetry=b2 + MO Center= -4.6D-19, -9.6D-17, 3.8D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.615056 1 B py 7 -1.294018 1 B py + 13 -0.899246 1 B py 16 0.266933 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=a1 + MO Center= -6.8D-17, -1.7D-26, -4.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.608084 1 B pz 8 -1.296795 1 B pz + 14 -0.892862 1 B pz 17 0.262889 1 B pz + + Vector 34 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=a1 + MO Center= -4.1D-18, -1.9D-24, -2.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073978 1 B d 0 25 -0.737987 1 B d 0 + 22 -0.620061 1 B d 2 27 0.426077 1 B d 2 + 30 0.251316 1 B d 0 32 -0.145098 1 B d 2 + + Vector 35 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=b1 + MO Center= -1.2D-18, -2.4D-22, 9.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.240123 1 B d 1 26 -0.852154 1 B d 1 + 31 0.290195 1 B d 1 + + Vector 36 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=a2 + MO Center= -5.8D-17, 6.2D-17, 2.9D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.240130 1 B d -2 23 -0.854325 1 B d -2 + 28 0.291099 1 B d -2 + + Vector 37 Occ=0.000000D+00 E= 1.892829D+00 Symmetry=a1 + MO Center= 6.2D-18, -8.4D-17, -1.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073983 1 B d 2 27 -0.740495 1 B d 2 + 20 0.620064 1 B d 0 25 -0.427525 1 B d 0 + 32 0.252357 1 B d 2 30 0.145698 1 B d 0 + + Vector 38 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=b2 + MO Center= -2.4D-19, 4.8D-21, -2.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.240130 1 B d -1 24 -0.854325 1 B d -1 + 29 0.291099 1 B d -1 + + Vector 39 Occ=0.000000D+00 E= 2.003009D+00 Symmetry=b2 + MO Center= 6.2D-21, -4.9D-17, 1.2D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.923750 1 B f -3 35 0.715534 1 B f -1 + 40 -0.415882 1 B f -3 42 -0.322141 1 B f -1 + + Vector 40 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=a1 + MO Center= -8.2D-18, 5.9D-24, 4.4D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.923745 1 B f 2 36 0.715530 1 B f 0 + 45 -0.415819 1 B f 2 43 -0.322092 1 B f 0 + + Vector 41 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=a2 + MO Center= 2.4D-19, -9.8D-17, -2.9D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.168435 1 B f -2 41 -0.525733 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=b1 + MO Center= -3.0D-24, -3.2D-17, -1.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.131352 1 B f 3 46 -0.509272 1 B f 3 + 37 0.292114 1 B f 1 44 -0.131493 1 B f 1 + + Vector 43 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=a1 + MO Center= -1.0D-18, 4.9D-27, 2.1D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.923699 1 B f 0 38 -0.715494 1 B f 2 + 43 -0.415311 1 B f 0 45 0.321699 1 B f 2 + + Vector 44 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=b2 + MO Center= -6.4D-19, -6.9D-17, 2.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.923729 1 B f -1 33 -0.715518 1 B f -3 + 42 -0.415628 1 B f -1 40 0.321944 1 B f -3 + + Vector 45 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=b1 + MO Center= 6.3D-26, 3.8D-27, 1.9D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.131296 1 B f 1 44 -0.508650 1 B f 1 + 39 -0.292099 1 B f 3 46 0.131333 1 B f 3 + + Vector 46 Occ=0.000000D+00 E= 2.936350D+00 Symmetry=a1 + MO Center= -4.1D-18, 1.5D-18, 8.0D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.632409 1 B s 3 -2.556983 1 B s + 1 2.495566 1 B s 4 -2.352876 1 B s + 5 0.761849 1 B s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.017269D+00 Symmetry=a1 + MO Center= -9.4D-32, 1.9D-29, 3.2D-19, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981482 1 B s 3 0.034864 1 B s + + Vector 2 Occ=1.000000D+00 E=-7.152214D-01 Symmetry=a1 + MO Center= -5.8D-20, -1.8D-16, 1.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.668266 1 B s 4 0.279681 1 B s + 3 0.170414 1 B s + + Vector 3 Occ=0.000000D+00 E=-1.175636D-01 Symmetry=b2 + MO Center= 1.4D-17, -6.2D-16, 1.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.474215 1 B py 13 0.399335 1 B py + 7 0.301176 1 B py 16 0.046039 1 B py + + Vector 4 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=a1 + MO Center= -3.8D-16, -2.4D-17, -2.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468035 1 B pz 14 0.403420 1 B pz + 8 0.299070 1 B pz 17 0.055453 1 B pz + + Vector 5 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=b1 + MO Center= 1.2D-20, -7.5D-31, -7.7D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.133622 1 B px 12 -0.312050 1 B px + 9 -0.148200 1 B px 6 -0.115953 1 B px + + Vector 6 Occ=0.000000D+00 E= 1.950516D-02 Symmetry=a1 + MO Center= 5.5D-17, 1.5D-15, 8.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.499177 1 B s 4 -0.744799 1 B s + 2 -0.161750 1 B s 32 0.084504 1 B d 2 + 3 -0.062216 1 B s 30 0.048788 1 B d 0 + + Vector 7 Occ=0.000000D+00 E= 5.185552D-02 Symmetry=b2 + MO Center= 3.5D-16, -2.4D-15, 3.3D-17, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.132088 1 B py 13 -0.302874 1 B py + 10 -0.145080 1 B py 7 -0.114072 1 B py + + Vector 8 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=a1 + MO Center= 7.6D-31, 1.8D-29, -5.7D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.133622 1 B pz 14 -0.312050 1 B pz + 11 -0.148200 1 B pz 8 -0.115953 1 B pz + + Vector 9 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=b1 + MO Center= 1.6D-17, -6.6D-16, 2.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.468035 1 B px 12 0.403420 1 B px + 6 0.299070 1 B px 15 0.055453 1 B px + + Vector 10 Occ=0.000000D+00 E= 1.393683D-01 Symmetry=a1 + MO Center= 6.0D-17, 1.3D-15, -1.4D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.867122 1 B d 2 30 0.500633 1 B d 0 + 5 -0.134052 1 B s 4 0.060843 1 B s + 22 0.027112 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=b2 + MO Center= -1.7D-31, 2.4D-17, -5.4D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.007554 1 B d -1 19 0.031631 1 B d -1 + + Vector 12 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=a2 + MO Center= -3.6D-16, 6.6D-16, -1.6D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.007554 1 B d -2 18 0.031631 1 B d -2 + + Vector 13 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=b1 + MO Center= 4.9D-16, 1.6D-18, 6.6D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.011753 1 B d 1 21 0.032148 1 B d 1 + 26 -0.029123 1 B d 1 + + Vector 14 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=a1 + MO Center= -4.5D-17, 1.9D-18, -1.1D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.876204 1 B d 0 32 -0.505876 1 B d 2 + 20 0.027841 1 B d 0 25 -0.025222 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 2.672886D-01 Symmetry=b2 + MO Center= -2.7D-17, 3.4D-20, 7.6D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.615422 1 B py 10 -0.918080 1 B py + 16 -0.699654 1 B py 7 -0.253392 1 B py + + Vector 16 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=a1 + MO Center= -1.4D-17, 8.2D-30, 1.2D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.614537 1 B pz 11 -0.923969 1 B pz + 17 -0.696808 1 B pz 8 -0.252492 1 B pz + + Vector 17 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=b1 + MO Center= -1.2D-20, 2.3D-31, 2.0D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.614537 1 B px 9 -0.923969 1 B px + 15 -0.696808 1 B px 6 -0.252492 1 B px + + Vector 18 Occ=0.000000D+00 E= 3.677760D-01 Symmetry=a1 + MO Center= -4.8D-20, 8.5D-17, -8.1D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.901443 1 B s 2 -1.553674 1 B s + 5 -1.337497 1 B s 1 -0.508643 1 B s + 3 -0.395008 1 B s 27 0.030882 1 B d 2 + + Vector 19 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=a1 + MO Center= -1.8D-18, 1.2D-24, -2.1D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.828247 1 B f 2 43 0.641557 1 B f 0 + 38 -0.077621 1 B f 2 36 -0.060125 1 B f 0 + + Vector 20 Occ=0.000000D+00 E= 5.617712D-01 Symmetry=b2 + MO Center= -1.5D-15, -1.2D-25, 6.6D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.828135 1 B f -3 42 0.641471 1 B f -1 + 33 -0.077487 1 B f -3 35 -0.060021 1 B f -1 + 13 -0.028258 1 B py + + Vector 21 Occ=0.000000D+00 E= 5.255075D-01 Symmetry=a1 + MO Center= -1.8D-17, 3.0D-16, 1.9D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.046452 1 B d 2 25 0.604169 1 B d 0 + 32 -0.582346 1 B d 2 30 -0.336218 1 B d 0 + 4 -0.087588 1 B s 5 0.050240 1 B s + 2 0.038768 1 B s + + Vector 22 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=b2 + MO Center= -4.8D-30, -1.2D-24, -2.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.209055 1 B d -1 29 -0.670454 1 B d -1 + + Vector 23 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=b1 + MO Center= 1.8D-25, -1.3D-16, -1.8D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.014391 1 B f 3 44 0.261915 1 B f 1 + 39 -0.095066 1 B f 3 + + Vector 24 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=a2 + MO Center= -3.2D-30, -1.6D-18, 3.9D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.047983 1 B f -2 34 -0.098666 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=a1 + MO Center= -9.0D-17, -1.7D-34, -2.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.828766 1 B f 0 45 -0.641960 1 B f 2 + 36 -0.078586 1 B f 0 38 0.060873 1 B f 2 + + Vector 26 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=b2 + MO Center= -1.5D-31, -8.7D-25, 1.2D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.828504 1 B f -1 40 -0.641756 1 B f -3 + 35 -0.078002 1 B f -1 33 0.060420 1 B f -3 + + Vector 27 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=b1 + MO Center= -7.2D-25, 7.1D-25, -4.4D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.015027 1 B f 1 46 -0.262079 1 B f 3 + 37 -0.096248 1 B f 1 + + Vector 28 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=a2 + MO Center= 1.4D-15, -8.7D-18, -1.9D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.209055 1 B d -2 28 -0.670454 1 B d -2 + + Vector 29 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=b1 + MO Center= -2.3D-18, 2.0D-20, 5.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.209430 1 B d 1 31 -0.664444 1 B d 1 + + Vector 30 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=a1 + MO Center= -6.0D-17, -1.8D-19, 5.1D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.047397 1 B d 0 27 -0.604715 1 B d 2 + 30 -0.575426 1 B d 0 32 0.332222 1 B d 2 + + Vector 31 Occ=0.000000D+00 E= 1.326170D+00 Symmetry=b2 + MO Center= 1.7D-21, -1.9D-19, 2.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.609739 1 B py 7 -1.296451 1 B py + 13 -0.896556 1 B py 16 0.263526 1 B py + + Vector 32 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=a1 + MO Center= -6.4D-19, -9.3D-25, -2.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.607915 1 B pz 8 -1.296950 1 B pz + 14 -0.893340 1 B pz 17 0.262696 1 B pz + + Vector 33 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=b1 + MO Center= 1.8D-25, -6.3D-20, -3.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.607915 1 B px 6 -1.296950 1 B px + 12 -0.893340 1 B px 15 0.262696 1 B px + + Vector 34 Occ=0.000000D+00 E= 1.900201D+00 Symmetry=a1 + MO Center= -7.7D-19, 4.4D-18, 1.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073998 1 B d 2 27 -0.738781 1 B d 2 + 20 0.620073 1 B d 0 25 -0.426535 1 B d 0 + 32 0.252380 1 B d 2 30 0.145712 1 B d 0 + + Vector 35 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=b2 + MO Center= -6.0D-33, 9.3D-25, -3.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.240147 1 B d -1 24 -0.852812 1 B d -1 + 29 0.291154 1 B d -1 + + Vector 36 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=b1 + MO Center= 2.0D-17, 7.5D-24, 5.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.240129 1 B d 1 26 -0.852051 1 B d 1 + 31 0.290367 1 B d 1 + + Vector 37 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=a2 + MO Center= 6.2D-17, 1.4D-16, 1.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.240147 1 B d -2 23 -0.852812 1 B d -2 + 28 0.291154 1 B d -2 + + Vector 38 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=a1 + MO Center= -7.3D-18, -1.6D-25, 6.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073984 1 B d 0 25 -0.737898 1 B d 0 + 22 -0.620065 1 B d 2 27 0.426026 1 B d 2 + 30 0.251465 1 B d 0 32 -0.145184 1 B d 2 + + Vector 39 Occ=0.000000D+00 E= 2.006486D+00 Symmetry=b2 + MO Center= 2.6D-31, -2.2D-18, 5.1D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.923791 1 B f -3 35 0.715565 1 B f -1 + 40 -0.416348 1 B f -3 42 -0.322501 1 B f -1 + + Vector 40 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=a1 + MO Center= 1.2D-18, -4.0D-29, -2.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.923783 1 B f 2 36 0.715559 1 B f 0 + 45 -0.416242 1 B f 2 43 -0.322419 1 B f 0 + + Vector 41 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=a2 + MO Center= 1.9D-28, -2.0D-20, -1.7D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.168471 1 B f -2 41 -0.526108 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=b1 + MO Center= 4.5D-26, 4.4D-30, -2.1D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.131398 1 B f 3 46 -0.509790 1 B f 3 + 37 0.292126 1 B f 1 44 -0.131627 1 B f 1 + + Vector 43 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=b2 + MO Center= -1.9D-28, -1.7D-18, 2.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.923757 1 B f -1 33 -0.715539 1 B f -3 + 42 -0.415925 1 B f -1 40 0.322174 1 B f -3 + + Vector 44 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=a1 + MO Center= -3.1D-17, 6.5D-33, -3.8D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.923708 1 B f 0 38 -0.715501 1 B f 2 + 43 -0.415401 1 B f 0 45 0.321768 1 B f 2 + + Vector 45 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=b1 + MO Center= 3.9D-26, 5.6D-29, -3.0D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.131306 1 B f 1 44 -0.508760 1 B f 1 + 39 -0.292102 1 B f 3 46 0.131361 1 B f 3 + + Vector 46 Occ=0.000000D+00 E= 2.939784D+00 Symmetry=a1 + MO Center= -7.4D-23, -3.2D-19, -3.8D-17, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.632330 1 B s 3 -2.557023 1 B s + 1 2.495566 1 B s 4 -2.354013 1 B s + 5 0.763030 1 B s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 7 4 3 5 6 9 8 10 + overlap 1.000 1.000 0.997 1.000 0.999 1.000 0.988 1.000 1.000 0.988 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 17 15 16 18 30 28 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 1.000 0.999 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 29 19 20 21 22 24 23 25 26 27 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 31 32 38 36 37 34 35 39 40 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 + beta 41 42 44 43 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7501 (Exact = 0.7500) + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + B aug-cc-pvtz 14 46 5s4p3d2f + + + Symmetry analysis of basis + -------------------------- + + a1 19 + a2 5 + b1 11 + b2 11 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 5 + Alpha electrons : 3 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 46 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Maximum Overlap Method + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + + Swapping alpha orbitals 8 3 + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 a1 5 b2 + 6 b1 7 a1 8 b1 9 a1 10 a1 + 11 b2 12 b1 13 a2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 a1 5 b1 + 6 a1 7 b2 8 a1 9 b1 10 a1 + 11 b2 12 a2 13 b1 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.21 26212440 + Stack Space remaining (MW): 26.21 26213916 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 1.7 + 2.26D-03 1.12D-02 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 1.8 + 1.49D-03 5.43D-03 + d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 2.89D-03 1.93D-03 1.9 + 9.02D-04 7.40D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -24.5321413046 -3.05D-03 2.16D-04 5.30D-05 1.9 + 1.14D-04 1.19D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -24.5321707359 -2.94D-05 4.08D-05 7.49D-07 2.0 + 1.41D-05 2.78D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -24.5321714785 -7.43D-07 8.23D-06 3.33D-08 2.0 + 6.43D-06 2.07D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -24.5321715262 -4.78D-08 2.17D-06 1.06D-09 2.1 + 2.80D-06 3.74D-09 + d= 0,ls=0.0,diis 8 -24.5321715309 -4.68D-09 7.35D-07 2.01D-10 2.2 + 3.56D-07 3.28D-11 + d= 0,ls=0.0,diis 9 -24.5321715313 -4.21D-10 1.51D-07 1.04D-11 2.2 + 1.22D-07 5.72D-12 + d= 0,ls=0.0,diis 10 -24.5321715313 -1.59D-11 2.14D-08 1.34D-13 2.3 + 1.39D-08 2.97D-14 + d= 0,ls=0.0,diis 11 -24.5321715313 -2.59D-13 2.06D-09 1.64D-15 2.4 + 7.11D-10 9.45D-16 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 12 -24.5321715313 2.49D-14 2.34D-10 2.93D-17 2.4 + 1.59D-10 1.05D-17 + + + Total DFT energy = -24.532171531339 + One electron energy = -32.365460681206 + Coulomb energy = 11.602152590131 + Exchange-Corr. energy = -3.768863440264 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + b1 0.0 0.0 + b2 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.701723D+00 Symmetry=a1 + MO Center= -4.6D-32, -1.8D-29, -8.3D-20, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.979333 1 B s 3 0.038646 1 B s + + Vector 2 Occ=1.000000D+00 E=-5.454003D-01 Symmetry=a1 + MO Center= 4.4D-20, 8.0D-16, 1.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589308 1 B s 4 0.386869 1 B s + 3 0.124327 1 B s 27 -0.031719 1 B d 2 + + Vector 3 Occ=1.000000D+00 E=-3.184855D-01 Symmetry=b2 + MO Center= 4.8D-18, -9.6D-16, -7.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.513726 1 B py 7 0.338623 1 B py + 13 0.335611 1 B py + + Vector 4 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=a1 + MO Center= -1.4D-31, 4.9D-31, -1.9D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.716141 1 B pz 11 0.234280 1 B pz + 14 0.198773 1 B pz 8 0.138296 1 B pz + + Vector 5 Occ=0.000000D+00 E= 5.910930D-02 Symmetry=b2 + MO Center= -6.3D-16, 7.1D-16, 2.3D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.182621 1 B py 13 -0.401264 1 B py + 7 -0.082582 1 B py 10 -0.041432 1 B py + + Vector 6 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=b1 + MO Center= -2.9D-20, 8.1D-31, 2.4D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.990779 1 B px 12 -0.835557 1 B px + 6 -0.203816 1 B px 9 -0.199707 1 B px + + Vector 7 Occ=0.000000D+00 E= 6.568752D-02 Symmetry=a1 + MO Center= 1.2D-15, -1.2D-15, 1.4D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.638221 1 B s 4 -1.068182 1 B s + 1 0.061030 1 B s 3 -0.031505 1 B s + 2 -0.027670 1 B s 32 0.027283 1 B d 2 + + Vector 8 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=b1 + MO Center= -1.2D-15, 2.2D-30, -1.2D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.716141 1 B px 9 0.234280 1 B px + 12 0.198773 1 B px 6 0.138296 1 B px + + Vector 9 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=a1 + MO Center= -6.0D-32, 2.1D-31, -3.8D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.990779 1 B pz 14 -0.835557 1 B pz + 8 -0.203816 1 B pz 11 -0.199707 1 B pz + + Vector 10 Occ=0.000000D+00 E= 1.897725D-01 Symmetry=a1 + MO Center= -1.8D-21, 5.9D-16, 1.1D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.909151 1 B d 2 30 0.524899 1 B d 0 + 27 -0.090981 1 B d 2 4 0.055287 1 B s + 5 -0.053980 1 B s 25 -0.052528 1 B d 0 + 22 0.034316 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=b2 + MO Center= 1.0D-18, -2.7D-18, -2.8D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.052846 1 B d -1 24 -0.109196 1 B d -1 + 19 0.039237 1 B d -1 + + Vector 12 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=b1 + MO Center= 1.8D-16, 1.6D-16, -1.3D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.061963 1 B d 1 26 -0.127070 1 B d 1 + 21 0.036118 1 B d 1 + + Vector 13 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=a2 + MO Center= -1.4D-17, 2.9D-18, -1.1D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.052846 1 B d -2 23 -0.109196 1 B d -2 + 18 0.039237 1 B d -2 + + Vector 14 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=a1 + MO Center= 3.1D-19, -2.5D-18, 4.1D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.919687 1 B d 0 32 -0.530982 1 B d 2 + 25 -0.110046 1 B d 0 27 0.063535 1 B d 2 + 20 0.031279 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=b1 + MO Center= -3.2D-19, 8.9D-19, 4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.498724 1 B px 9 -1.084730 1 B px + 15 -0.540310 1 B px 6 -0.249476 1 B px + + Vector 16 Occ=0.000000D+00 E= 3.451688D-01 Symmetry=b2 + MO Center= 3.5D-18, 1.6D-21, 6.3D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.629685 1 B py 10 -0.927630 1 B py + 16 -0.619253 1 B py 7 -0.215062 1 B py + + Vector 17 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=a1 + MO Center= -9.0D-17, 2.5D-18, 2.4D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.498724 1 B pz 11 -1.084730 1 B pz + 17 -0.540310 1 B pz 8 -0.249476 1 B pz + + Vector 18 Occ=0.000000D+00 E= 5.060987D-01 Symmetry=a1 + MO Center= 2.8D-24, 3.4D-16, 8.1D-17, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.834762 1 B s 2 -1.679498 1 B s + 5 -1.187030 1 B s 1 -0.558989 1 B s + 3 -0.352178 1 B s 27 0.051220 1 B d 2 + 25 0.029572 1 B d 0 32 -0.028475 1 B d 2 + + Vector 19 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=a1 + MO Center= 9.2D-21, 3.2D-18, 7.9D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.062513 1 B d 0 27 -0.613442 1 B d 2 + 30 -0.511045 1 B d 0 32 0.295052 1 B d 2 + 20 -0.036890 1 B d 0 + + Vector 20 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=a2 + MO Center= 6.3D-16, -7.5D-19, 2.8D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.219192 1 B d -2 28 -0.604495 1 B d -2 + 18 -0.028703 1 B d -2 + + Vector 21 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=b1 + MO Center= 1.1D-13, -6.8D-15, -2.2D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.226884 1 B d 1 31 -0.590104 1 B d 1 + 21 -0.042597 1 B d 1 + + Vector 22 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=a1 + MO Center= 2.9D-18, 1.1D-19, 6.0D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.834924 1 B f 2 43 0.646730 1 B f 0 + 38 -0.092799 1 B f 2 36 -0.071882 1 B f 0 + 14 -0.027479 1 B pz + + Vector 23 Occ=0.000000D+00 E= 6.774862D-01 Symmetry=b2 + MO Center= 6.4D-18, 3.0D-25, 1.3D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.834800 1 B f -3 42 0.646633 1 B f -1 + 33 -0.092526 1 B f -3 35 -0.071670 1 B f -1 + 13 -0.028914 1 B py + + Vector 24 Occ=0.000000D+00 E= 6.528486D-01 Symmetry=a1 + MO Center= 3.3D-23, -2.3D-16, 8.6D-17, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.051889 1 B d 2 25 0.607308 1 B d 0 + 32 -0.526050 1 B d 2 30 -0.303715 1 B d 0 + 4 -0.123298 1 B s 2 0.111205 1 B s + 5 0.056958 1 B s 1 0.030672 1 B s + + Vector 25 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=b2 + MO Center= -5.2D-29, 5.7D-25, -1.8D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.219192 1 B d -1 29 -0.604495 1 B d -1 + 19 -0.028703 1 B d -1 + + Vector 26 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=a2 + MO Center= 2.3D-18, 6.6D-15, -2.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.056728 1 B f -2 34 -0.118407 1 B f -2 + + Vector 27 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=b1 + MO Center= -3.9D-25, -9.4D-18, -1.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.022569 1 B f 3 44 0.264026 1 B f 1 + 39 -0.113655 1 B f 3 37 -0.029346 1 B f 1 + 12 0.027479 1 B px + + Vector 28 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=a1 + MO Center= -1.1D-13, 2.7D-27, -7.9D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.835924 1 B f 0 45 -0.647504 1 B f 2 + 36 -0.094774 1 B f 0 38 0.073412 1 B f 2 + + Vector 29 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=b2 + MO Center= -4.0D-18, 2.3D-22, 3.9D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.835417 1 B f -1 40 -0.647111 1 B f -3 + 35 -0.093609 1 B f -1 33 0.072509 1 B f -3 + + Vector 30 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=b1 + MO Center= 1.3D-22, 6.1D-28, 2.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.023794 1 B f 1 46 -0.264342 1 B f 3 + 37 -0.116074 1 B f 1 39 0.029970 1 B f 3 + + Vector 31 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=b1 + MO Center= -3.9D-28, 9.2D-18, -1.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.551854 1 B px 6 -1.313673 1 B px + 12 -0.825082 1 B px 15 0.237142 1 B px + + Vector 32 Occ=0.000000D+00 E= 1.523051D+00 Symmetry=b2 + MO Center= -9.3D-21, 3.2D-20, 4.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.597984 1 B py 7 -1.296484 1 B py + 13 -0.857301 1 B py 16 0.245919 1 B py + + Vector 33 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=a1 + MO Center= -4.4D-18, 1.6D-19, 1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.551854 1 B pz 8 -1.313673 1 B pz + 14 -0.825082 1 B pz 17 0.237142 1 B pz + + Vector 34 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=a1 + MO Center= 3.6D-24, -1.8D-24, -3.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073291 1 B d 0 25 -0.707902 1 B d 0 + 22 -0.619665 1 B d 2 27 0.408707 1 B d 2 + 30 0.234714 1 B d 0 32 -0.135512 1 B d 2 + + Vector 35 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=b1 + MO Center= 3.9D-19, -3.0D-17, -2.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.239330 1 B d 1 26 -0.817415 1 B d 1 + 31 0.271024 1 B d 1 + + Vector 36 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=a2 + MO Center= -1.0D-18, 1.9D-17, 5.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 + 28 0.274854 1 B d -2 + + Vector 37 Occ=0.000000D+00 E= 2.116922D+00 Symmetry=a1 + MO Center= -2.1D-26, -1.4D-17, -2.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.073468 1 B d 2 27 -0.723725 1 B d 2 + 20 0.619767 1 B d 0 25 -0.417843 1 B d 0 + 32 0.239090 1 B d 2 30 0.138039 1 B d 0 + 2 0.028789 1 B s + + Vector 38 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=b2 + MO Center= -5.6D-18, -9.0D-24, -2.3D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.239635 1 B d -1 24 -0.831389 1 B d -1 + 29 0.274854 1 B d -1 + + Vector 39 Occ=0.000000D+00 E= 2.219332D+00 Symmetry=b2 + MO Center= 1.3D-20, 1.7D-18, -5.3D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.922381 1 B f -3 35 0.714473 1 B f -1 + 40 -0.402782 1 B f -3 42 -0.311993 1 B f -1 + + Vector 40 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=a1 + MO Center= 5.9D-19, -1.6D-20, -6.4D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.922362 1 B f 2 36 0.714459 1 B f 0 + 45 -0.402543 1 B f 2 43 -0.311808 1 B f 0 + + Vector 41 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=a2 + MO Center= 2.3D-18, -2.3D-18, -4.9D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166635 1 B f -2 41 -0.508314 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=b1 + MO Center= -7.4D-27, -2.2D-17, 8.4D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.129659 1 B f 3 46 -0.493012 1 B f 3 + 37 0.291677 1 B f 1 44 -0.127295 1 B f 1 + + Vector 43 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=a1 + MO Center= -8.0D-17, 1.2D-30, 2.7D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.922187 1 B f 0 38 -0.714323 1 B f 2 + 43 -0.400802 1 B f 0 45 0.310460 1 B f 2 + + Vector 44 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=b2 + MO Center= 6.9D-19, -6.7D-19, 2.9D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.922306 1 B f -1 33 -0.714415 1 B f -3 + 42 -0.401858 1 B f -1 40 0.311278 1 B f -3 + + Vector 45 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=b1 + MO Center= 8.2D-27, 4.8D-27, 5.7D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.129444 1 B f 1 44 -0.490880 1 B f 1 + 39 -0.291621 1 B f 3 46 0.126745 1 B f 3 + + Vector 46 Occ=0.000000D+00 E= 3.173761D+00 Symmetry=a1 + MO Center= 2.3D-26, 6.6D-18, -2.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.591677 1 B s 3 -2.566343 1 B s + 1 2.484755 1 B s 4 -2.293309 1 B s + 5 0.735227 1 B s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.686734D+00 Symmetry=a1 + MO Center= 3.1D-32, -1.2D-28, -1.2D-19, r^2= 4.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.981117 1 B s 3 0.035536 1 B s + + Vector 2 Occ=1.000000D+00 E=-4.465401D-01 Symmetry=a1 + MO Center= -7.7D-17, 2.2D-16, -1.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.551304 1 B s 4 0.422056 1 B s + 3 0.114160 1 B s 27 0.026984 1 B d 2 + + Vector 3 Occ=0.000000D+00 E= 1.312373D-01 Symmetry=b2 + MO Center= 2.7D-18, 2.3D-15, -5.2D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.995150 1 B py 16 -0.753666 1 B py + 7 0.215706 1 B py 10 0.156767 1 B py + + Vector 4 Occ=0.000000D+00 E= 2.922249D-02 Symmetry=a1 + MO Center= 2.8D-31, -1.5D-30, -5.3D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.792294 1 B pz 11 0.203349 1 B pz + 14 0.144112 1 B pz 8 0.116324 1 B pz + + Vector 5 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=b1 + MO Center= 7.7D-17, -3.6D-31, 1.3D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.938155 1 B px 12 0.884849 1 B px + 6 0.207405 1 B px 9 0.194089 1 B px + + Vector 6 Occ=0.000000D+00 E= 7.051304D-02 Symmetry=a1 + MO Center= 6.5D-16, -4.0D-15, 3.0D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.659850 1 B s 4 -1.133266 1 B s + 1 0.070028 1 B s 32 0.041225 1 B d 2 + 3 -0.026424 1 B s + + Vector 7 Occ=0.000000D+00 E= 4.389647D-02 Symmetry=b2 + MO Center= 3.6D-17, 3.0D-15, -5.5D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.989419 1 B py 10 0.134352 1 B py + 7 0.060654 1 B py 13 -0.055467 1 B py + + Vector 8 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=a1 + MO Center= -5.4D-31, 1.3D-30, 2.2D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.938155 1 B pz 14 0.884849 1 B pz + 8 0.207405 1 B pz 11 0.194089 1 B pz + + Vector 9 Occ=0.000000D+00 E= 2.922249D-02 Symmetry=b1 + MO Center= -6.5D-16, -3.6D-30, -9.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792294 1 B px 9 0.203349 1 B px + 12 0.144112 1 B px 6 0.116324 1 B px + + Vector 10 Occ=0.000000D+00 E= 2.003996D-01 Symmetry=a1 + MO Center= 1.3D-23, -7.8D-16, -2.0D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.928022 1 B d 2 30 0.535794 1 B d 0 + 27 -0.129792 1 B d 2 5 -0.087635 1 B s + 4 0.084038 1 B s 25 -0.074935 1 B d 0 + 2 -0.039183 1 B s 22 0.031757 1 B d 2 + + Vector 11 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=b2 + MO Center= -1.9D-31, -1.9D-30, 5.2D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.070097 1 B d -1 24 -0.144205 1 B d -1 + 19 0.036824 1 B d -1 + + Vector 12 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=a2 + MO Center= -3.9D-17, 1.3D-30, 4.5D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.070097 1 B d -2 23 -0.144205 1 B d -2 + 18 0.036824 1 B d -2 + + Vector 13 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=b1 + MO Center= 7.7D-17, 1.6D-16, -1.6D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.062401 1 B d 1 26 -0.127947 1 B d 1 + 21 0.035991 1 B d 1 + + Vector 14 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=a1 + MO Center= -2.1D-22, -1.6D-17, 3.3D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.920066 1 B d 0 32 -0.531201 1 B d 2 + 25 -0.110806 1 B d 0 27 0.063974 1 B d 2 + 20 0.031169 1 B d 0 + + Vector 15 Occ=0.000000D+00 E= 4.385493D-01 Symmetry=b2 + MO Center= 1.4D-17, -1.6D-20, 5.6D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.419830 1 B py 10 -1.123167 1 B py + 16 -0.491987 1 B py 7 -0.259184 1 B py + + Vector 16 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=a1 + MO Center= -3.4D-17, 1.4D-31, -2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.478875 1 B pz 11 -1.098214 1 B pz + 17 -0.528397 1 B pz 8 -0.251322 1 B pz + + Vector 17 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=b1 + MO Center= 1.9D-22, -1.3D-31, 2.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.478875 1 B px 9 -1.098214 1 B px + 15 -0.528397 1 B px 6 -0.251322 1 B px + + Vector 18 Occ=0.000000D+00 E= 5.299594D-01 Symmetry=a1 + MO Center= -1.6D-26, -6.8D-16, 1.9D-16, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.813228 1 B s 2 -1.711621 1 B s + 5 -1.157323 1 B s 1 -0.570138 1 B s + 3 -0.344555 1 B s 27 0.047875 1 B d 2 + 32 -0.034509 1 B d 2 25 0.027641 1 B d 0 + + Vector 19 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=a1 + MO Center= -1.5D-19, -9.6D-23, -4.6D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.837735 1 B f 2 43 0.648907 1 B f 0 + 38 -0.099573 1 B f 2 36 -0.077129 1 B f 0 + 14 -0.038519 1 B pz + + Vector 20 Occ=0.000000D+00 E= 6.927692D-01 Symmetry=b2 + MO Center= 1.1D-14, -3.4D-24, 1.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.837849 1 B f -3 42 0.648995 1 B f -1 + 33 -0.100214 1 B f -3 35 -0.077625 1 B f -1 + 13 -0.047342 1 B py + + Vector 21 Occ=0.000000D+00 E= 7.098149D-01 Symmetry=a1 + MO Center= -6.6D-25, -8.3D-18, 3.9D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.065785 1 B d 2 25 0.615331 1 B d 0 + 32 -0.495193 1 B d 2 30 -0.285900 1 B d 0 + 4 -0.123680 1 B s 5 0.052495 1 B s + 2 0.049400 1 B s 22 -0.046705 1 B d 2 + 1 0.029647 1 B s 20 -0.026965 1 B d 0 + + Vector 22 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=b2 + MO Center= 6.4D-31, 9.6D-23, -3.1D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.231129 1 B d -1 29 -0.577298 1 B d -1 + 19 -0.051438 1 B d -1 + + Vector 23 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=b1 + MO Center= 1.0D-24, -2.5D-14, 2.4D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.026011 1 B f 3 44 0.264915 1 B f 1 + 39 -0.121952 1 B f 3 12 0.038519 1 B px + 37 -0.031488 1 B f 1 + + Vector 24 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=a2 + MO Center= -6.9D-28, -1.6D-16, 3.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.059013 1 B f -2 34 -0.123673 1 B f -2 + + Vector 25 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=a1 + MO Center= 9.9D-15, -1.4D-31, -2.6D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.835965 1 B f 0 45 -0.647536 1 B f 2 + 36 -0.094868 1 B f 0 38 0.073484 1 B f 2 + + Vector 26 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=b2 + MO Center= -3.8D-28, 2.1D-25, -1.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.837223 1 B f -1 40 -0.648510 1 B f -3 + 35 -0.097772 1 B f -1 33 0.075734 1 B f -3 + + Vector 27 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=b1 + MO Center= -4.7D-24, 1.0D-24, -6.7D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.023844 1 B f 1 46 -0.264355 1 B f 3 + 37 -0.116189 1 B f 1 39 0.030000 1 B f 3 + + Vector 28 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=a2 + MO Center= -1.1D-14, 2.5D-14, -3.4D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.231129 1 B d -2 28 -0.577298 1 B d -2 + 18 -0.051438 1 B d -2 + + Vector 29 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=b1 + MO Center= -1.0D-14, 6.8D-17, 7.6D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.228019 1 B d 1 31 -0.589662 1 B d 1 + 21 -0.044444 1 B d 1 + + Vector 30 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=a1 + MO Center= 7.0D-25, -8.0D-18, 3.0D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.063495 1 B d 0 27 -0.614009 1 B d 2 + 30 -0.510662 1 B d 0 32 0.294831 1 B d 2 + 20 -0.038490 1 B d 0 + + Vector 31 Occ=0.000000D+00 E= 1.604295D+00 Symmetry=b2 + MO Center= -6.8D-21, 4.9D-20, -3.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.540882 1 B py 7 -1.315681 1 B py + 13 -0.808355 1 B py 16 0.231285 1 B py + + Vector 32 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=a1 + MO Center= 1.1D-19, -1.3D-26, 1.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.547256 1 B pz 8 -1.314846 1 B pz + 14 -0.820292 1 B pz 17 0.235634 1 B pz + + Vector 33 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=b1 + MO Center= 6.1D-26, 1.0D-16, -3.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.547256 1 B px 6 -1.314846 1 B px + 12 -0.820292 1 B px 15 0.235634 1 B px + + Vector 34 Occ=0.000000D+00 E= 2.184621D+00 Symmetry=a1 + MO Center= 3.1D-25, 4.0D-18, -1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.072585 1 B d 2 27 -0.697307 1 B d 2 + 20 0.619257 1 B d 0 25 -0.402591 1 B d 0 + 32 0.229622 1 B d 2 30 0.132572 1 B d 0 + 2 -0.050588 1 B s 4 0.045986 1 B s + + Vector 35 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=b2 + MO Center= 8.1D-30, 1.3D-26, -2.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.238974 1 B d -1 24 -0.808137 1 B d -1 + 29 0.266575 1 B d -1 + + Vector 36 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=b1 + MO Center= -4.9D-18, -1.8D-25, -1.9D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.239269 1 B d 1 26 -0.815573 1 B d 1 + 31 0.270269 1 B d 1 + + Vector 37 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=a2 + MO Center= 1.1D-17, -8.4D-17, -8.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.238974 1 B d -2 23 -0.808137 1 B d -2 + 28 0.266575 1 B d -2 + + Vector 38 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=a1 + MO Center= -1.2D-26, -1.3D-24, -9.6D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.073238 1 B d 0 25 -0.706307 1 B d 0 + 22 -0.619634 1 B d 2 27 0.407786 1 B d 2 + 30 0.234060 1 B d 0 32 -0.135135 1 B d 2 + + Vector 39 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=b2 + MO Center= -1.7D-26, 2.4D-17, -1.7D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.921874 1 B f -1 33 -0.714081 1 B f -3 + 42 -0.398082 1 B f -1 40 0.308353 1 B f -3 + + Vector 40 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=a1 + MO Center= -2.7D-18, 8.1D-32, 1.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.921537 1 B f 2 36 0.713820 1 B f 0 + 45 -0.396382 1 B f 2 43 -0.307036 1 B f 0 + 11 -0.030206 1 B pz + + Vector 41 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=a2 + MO Center= 1.7D-26, -6.8D-17, 8.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.166089 1 B f -2 41 -0.503538 1 B f -2 + + Vector 42 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=b1 + MO Center= -3.2D-25, 2.9D-30, -2.3D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.128648 1 B f 3 46 -0.485466 1 B f 3 + 37 0.291416 1 B f 1 44 -0.125347 1 B f 1 + 9 0.030206 1 B px + + Vector 43 Occ=0.000000D+00 E= 2.258811D+00 Symmetry=b2 + MO Center= 5.8D-31, 1.3D-18, -2.7D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.921381 1 B f -3 35 0.713699 1 B f -1 + 40 -0.395783 1 B f -3 42 -0.306572 1 B f -1 + 10 -0.038599 1 B py + + Vector 44 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=a1 + MO Center= 8.0D-18, -3.7D-33, 8.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.922178 1 B f 0 38 -0.714316 1 B f 2 + 43 -0.400717 1 B f 0 45 0.310394 1 B f 2 + + Vector 45 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=b1 + MO Center= 5.0D-27, 5.9D-33, 9.2D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.129432 1 B f 1 44 -0.490776 1 B f 1 + 39 -0.291618 1 B f 3 46 0.126718 1 B f 3 + + Vector 46 Occ=0.000000D+00 E= 3.195226D+00 Symmetry=a1 + MO Center= -2.2D-28, -6.2D-17, -6.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.583563 1 B s 3 -2.568050 1 B s + 1 2.481235 1 B s 4 -2.281005 1 B s + 5 0.730814 1 B s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 7 5 6 9 8 10 + overlap 1.000 0.994 0.813 0.996 0.877 0.996 0.999 0.996 0.996 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 17 15 16 18 30 28 + overlap 1.000 1.000 1.000 1.000 1.000 0.936 1.000 0.999 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 29 19 20 21 22 24 23 25 26 27 + overlap 1.000 1.000 1.000 0.996 0.999 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 33 31 32 38 36 37 34 35 43 40 + overlap 1.000 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 + + + alpha 41 42 43 44 45 46 + beta 41 42 44 39 45 46 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7612 (Exact = 0.7500) + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 19 19 + current total bytes 0 0 + maximum total bytes 80104 22512584 + maximum total K-bytes 81 22513 + maximum total M-bytes 1 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 2.4s wall: 2.4s From 83bdd9b244ab6878980ea3d69493b8181bb5443f Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 6 Mar 2024 16:45:14 -0800 Subject: [PATCH 16/18] imom input option --- QA/tests/dft_boron_imom/dft_boron_imom.nw | 7 +- QA/tests/dft_boron_imom/dft_boron_imom.out | 2302 ++++++++++---------- src/nwdft/input_dft/dft_input.F | 17 +- 3 files changed, 1171 insertions(+), 1155 deletions(-) diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.nw b/QA/tests/dft_boron_imom/dft_boron_imom.nw index 44edf925ae..1606cd944d 100644 --- a/QA/tests/dft_boron_imom/dft_boron_imom.nw +++ b/QA/tests/dft_boron_imom/dft_boron_imom.nw @@ -20,20 +20,19 @@ end task dft dft - max_ovl + imom mult 2 xc hfexch vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos convergence lshift 0. density 1d-9 end -set dft:imom t task dft dft vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos + max_ovl end -set dft:imom f -task dft \ No newline at end of file +task dft diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.out b/QA/tests/dft_boron_imom/dft_boron_imom.out index 0961f60543..dc110b37fb 100644 --- a/QA/tests/dft_boron_imom/dft_boron_imom.out +++ b/QA/tests/dft_boron_imom/dft_boron_imom.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + NWChem w/ OpenMP: maximum threads = 12 @@ -26,22 +26,21 @@ end task dft dft - max_ovl + imom mult 2 xc hfexch vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos convergence lshift 0. density 1d-9 end -set dft:imom t task dft dft vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos + max_ovl end -set dft:imom f task dft ================================================================================ @@ -83,21 +82,21 @@ task dft Job information --------------- - hostname = mica - program = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem - date = Thu Feb 29 11:08:09 2024 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-flaccid-fraction/bin/MACX64/nwchem + date = Wed Mar 6 16:42:03 2024 - compiled = Wed_Feb_28_17:24:33_2024 - source = /home/edo/nwchem/nwchem-flaccid-fraction + compiled = Wed_Mar_06_16:41:40_2024 + source = /Users/edo/nwchem/nwchem-flaccid-fraction nwchem branch = 7.2.1 - nwchem revision = v7.2.0-beta1-1016-g1539d432fc + nwchem revision = v7.2.0-beta1-1043-g7029680f5d ga revision = 5.8.0 use scalapack = T - input = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw + input = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw prefix = dft_boron_imom. data base = ./dft_boron_imom.db status = startup - nproc = 1 + nproc = 2 time left = -1s @@ -105,8 +104,8 @@ task dft Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) total = 104857597 doubles = 800.0 Mbytes verify = yes @@ -352,9 +351,9 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a1 10 a1 - 11 a1 12 b2 13 a2 + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 a1 12 b1 13 a2 Symmetry analysis of molecular orbitals - initial beta @@ -373,18 +372,30 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a1 10 a1 - 11 a1 12 b2 13 a2 + 1 a1 2 a1 3 a1 4 b2 5 b1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 a1 12 b1 13 a2 Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated @@ -395,116 +406,116 @@ task dft Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212440 - Stack Space remaining (MW): 26.21 26213916 + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -24.4800253006 -2.45D+01 6.06D-03 2.35D-02 0.3 1.54D-03 4.67D-03 - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -24.5217884924 -4.18D-02 2.33D-03 4.81D-03 0.3 + d= 0,ls=0.0,diis 2 -24.5217884924 -4.18D-02 2.33D-03 4.81D-03 0.4 8.19D-04 1.40D-03 - !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated d= 0,ls=0.0,diis 3 -24.5295754720 -7.79D-03 1.89D-03 1.16D-03 0.4 1.05D-03 4.78D-04 - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated d= 0,ls=0.0,diis 4 -24.5320868941 -2.51D-03 3.24D-04 5.10D-05 0.5 1.84D-04 1.76D-05 - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated d= 0,ls=0.0,diis 5 -24.5321631225 -7.62D-05 9.88D-05 2.22D-06 0.5 1.10D-04 5.03D-06 - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated Resetting Diis d= 0,ls=0.0,diis 6 -24.5321713859 -8.26D-06 1.42D-05 1.09D-07 0.6 1.24D-05 6.05D-08 - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - d= 0,ls=0.0,diis 7 -24.5321715283 -1.42D-07 1.74D-06 2.00D-09 0.7 + d= 0,ls=0.0,diis 7 -24.5321715283 -1.42D-07 1.74D-06 2.00D-09 0.6 4.01D-07 2.60D-10 Total DFT energy = -24.532171528273 - One electron energy = -32.365433186348 - Coulomb energy = 11.602111652558 - Exchange-Corr. energy = -3.768849994483 + One electron energy = -32.365433186358 + Coulomb energy = 11.602111652570 + Exchange-Corr. energy = -3.768849994484 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 0.000000000000 @@ -518,9 +529,9 @@ task dft irrep alpha beta -------- -------- -------- - a1 2.0 2.0 + a1 3.0 2.0 a2 0.0 0.0 - b1 1.0 0.0 + b1 0.0 0.0 b2 0.0 0.0 @@ -528,334 +539,316 @@ task dft ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-7.701729D+00 Symmetry=a1 - MO Center= 9.1D-25, -1.0D-26, 1.9D-19, r^2= 4.0D-02 + MO Center= 5.8D-28, 9.6D-27, 4.3D-21, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.979333 1 B s 3 0.038646 1 B s Vector 2 Occ=1.000000D+00 E=-5.453998D-01 Symmetry=a1 - MO Center= 2.9D-16, -8.7D-17, 1.2D-16, r^2= 1.3D+00 + MO Center= -3.4D-18, -2.4D-16, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.589301 1 B s 4 0.386871 1 B s - 3 0.124323 1 B s 27 0.031713 1 B d 2 + 3 0.124323 1 B s 25 0.036619 1 B d 0 - Vector 3 Occ=1.000000D+00 E=-3.184818D-01 Symmetry=b1 - MO Center= -5.8D-16, -3.6D-16, 4.2D-17, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-3.184818D-01 Symmetry=a1 + MO Center= 3.1D-18, -4.7D-19, 1.0D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.513714 1 B px 6 0.338619 1 B px - 12 0.335614 1 B px + 11 0.513714 1 B pz 8 0.338619 1 B pz + 14 0.335614 1 B pz - Vector 4 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=a1 - MO Center= 2.7D-32, -6.6D-33, -3.0D-15, r^2= 1.0D+01 + Vector 4 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b2 + MO Center= 1.3D-31, 2.4D-16, -3.2D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.716102 1 B pz 11 0.234288 1 B pz - 14 0.198805 1 B pz 8 0.138304 1 B pz + 16 0.716102 1 B py 10 0.234288 1 B py + 13 0.198805 1 B py 7 0.138304 1 B py - Vector 5 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b2 - MO Center= 2.6D-31, 8.7D-17, -1.4D-16, r^2= 1.0D+01 + Vector 5 Occ=0.000000D+00 E= 2.484034D-02 Symmetry=b1 + MO Center= 3.4D-18, -1.8D-31, -2.5D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.716102 1 B py 10 0.234288 1 B py - 13 0.198805 1 B py 7 0.138304 1 B py + 15 0.716102 1 B px 9 0.234288 1 B px + 12 0.198805 1 B px 6 0.138304 1 B px - Vector 6 Occ=0.000000D+00 E= 5.910935D-02 Symmetry=b1 - MO Center= 8.6D-15, -7.5D-16, -1.6D-16, r^2= 2.0D+01 + Vector 6 Occ=0.000000D+00 E= 5.910935D-02 Symmetry=a1 + MO Center= 3.0D-14, -7.3D-15, -2.8D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.182620 1 B px 12 -0.401276 1 B px - 6 -0.082595 1 B px 9 -0.041451 1 B px + 17 1.182620 1 B pz 14 -0.401276 1 B pz + 8 -0.082595 1 B pz 11 -0.041451 1 B pz Vector 7 Occ=0.000000D+00 E= 6.568609D-02 Symmetry=a1 - MO Center= -8.0D-15, 3.1D-15, 1.4D-15, r^2= 1.2D+01 + MO Center= 3.0D-15, -4.1D-20, -5.0D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.638219 1 B s 4 -1.068183 1 B s 1 0.061029 1 B s 3 -0.031507 1 B s - 2 -0.027680 1 B s 32 -0.027274 1 B d 2 + 30 -0.031494 1 B d 0 2 -0.027680 1 B s - Vector 8 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b2 - MO Center= 2.9D-29, -3.1D-15, -9.6D-16, r^2= 1.3D+01 + Vector 8 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b1 + MO Center= -3.0D-15, 2.1D-30, 8.2D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.990806 1 B py 13 -0.835544 1 B py - 7 -0.203811 1 B py 10 -0.199701 1 B py + 15 0.990806 1 B px 12 -0.835544 1 B px + 6 -0.203811 1 B px 9 -0.199701 1 B px - Vector 9 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=a1 - MO Center= -1.1D-31, -2.5D-31, 4.7D-16, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E= 8.848721D-02 Symmetry=b2 + MO Center= 5.6D-32, 4.4D-20, -1.1D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.990806 1 B pz 14 -0.835544 1 B pz - 8 -0.203811 1 B pz 11 -0.199701 1 B pz + 16 0.990806 1 B py 13 -0.835544 1 B py + 7 -0.203811 1 B py 10 -0.199701 1 B py Vector 10 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=a1 - MO Center= -1.7D-29, 1.3D-32, 1.2D-15, r^2= 8.6D+00 + MO Center= -1.9D-16, 3.7D-16, 3.1D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.919686 1 B d 0 32 0.530981 1 B d 2 - 25 -0.110043 1 B d 0 27 -0.063533 1 B d 2 - 20 0.031279 1 B d 0 + 32 1.061962 1 B d 2 27 -0.127067 1 B d 2 + 22 0.036118 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=b2 - MO Center= -8.7D-33, 2.2D-31, 1.9D-15, r^2= 8.6D+00 + Vector 11 Occ=0.000000D+00 E= 1.881610D-01 Symmetry=a2 + MO Center= -1.9D-16, -1.3D-15, -6.0D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.061962 1 B d -1 24 -0.127067 1 B d -1 - 19 0.036118 1 B d -1 + 28 1.061962 1 B d -2 23 -0.127067 1 B d -2 + 18 0.036118 1 B d -2 Vector 12 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=b1 - MO Center= -1.4D-32, -1.9D-33, -2.3D-16, r^2= 8.6D+00 + MO Center= -3.0D-14, 5.7D-29, 2.2D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.052844 1 B d 1 26 -0.109192 1 B d 1 21 0.039237 1 B d 1 - Vector 13 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=a2 - MO Center= 2.2D-32, 7.7D-16, 6.2D-16, r^2= 8.6D+00 + Vector 13 Occ=0.000000D+00 E= 1.890514D-01 Symmetry=b2 + MO Center= 1.4D-28, 7.2D-15, 1.2D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.052844 1 B d -2 23 -0.109192 1 B d -2 - 18 0.039237 1 B d -2 + 29 1.052844 1 B d -1 24 -0.109192 1 B d -1 + 19 0.039237 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.897693D-01 Symmetry=a1 - MO Center= -2.3D-16, 1.3D-22, 1.0D-16, r^2= 8.5D+00 + MO Center= 5.0D-22, -6.8D-24, -4.1D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.909150 1 B d 2 30 -0.524898 1 B d 0 - 27 -0.090977 1 B d 2 4 -0.055270 1 B s - 5 0.053960 1 B s 25 0.052526 1 B d 0 - 22 0.034316 1 B d 2 + 30 1.049796 1 B d 0 25 -0.105052 1 B d 0 + 4 -0.055270 1 B s 5 0.053960 1 B s + 20 0.039624 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 3.451676D-01 Symmetry=b1 - MO Center= -3.9D-18, 4.8D-18, 4.4D-16, r^2= 7.1D+00 + Vector 15 Occ=0.000000D+00 E= 3.451676D-01 Symmetry=a1 + MO Center= 7.3D-20, -3.8D-18, -9.6D-16, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.629681 1 B px 9 -0.927634 1 B px - 15 -0.619254 1 B px 6 -0.215067 1 B px + 14 1.629681 1 B pz 11 -0.927634 1 B pz + 17 -0.619254 1 B pz 8 -0.215067 1 B pz - Vector 16 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b2 - MO Center= -3.8D-33, 4.8D-23, -3.7D-16, r^2= 5.6D+00 + Vector 16 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b1 + MO Center= 2.0D-16, 1.0D-15, 2.3D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.498726 1 B py 10 -1.084728 1 B py - 16 -0.540313 1 B py 7 -0.249477 1 B py + 12 1.498726 1 B px 9 -1.084728 1 B px + 15 -0.540313 1 B px 6 -0.249477 1 B px - Vector 17 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=a1 - MO Center= 5.5D-32, -1.5D-34, -2.3D-17, r^2= 5.6D+00 + Vector 17 Occ=0.000000D+00 E= 3.910295D-01 Symmetry=b2 + MO Center= -2.0D-16, -3.5D-16, 2.2D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.498726 1 B pz 11 -1.084728 1 B pz - 17 -0.540313 1 B pz 8 -0.249477 1 B pz + 13 1.498726 1 B py 10 -1.084728 1 B py + 16 -0.540313 1 B py 7 -0.249477 1 B py Vector 18 Occ=0.000000D+00 E= 5.060970D-01 Symmetry=a1 - MO Center= -2.0D-16, -4.9D-23, -4.3D-17, r^2= 5.2D+00 + MO Center= 6.5D-22, -3.7D-21, 4.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.834761 1 B s 2 -1.679501 1 B s 5 -1.187033 1 B s 1 -0.558989 1 B s - 3 -0.352179 1 B s 27 -0.051217 1 B d 2 - 25 0.029570 1 B d 0 32 0.028472 1 B d 2 + 3 -0.352179 1 B s 25 -0.059140 1 B d 0 + 30 0.032876 1 B d 0 Vector 19 Occ=0.000000D+00 E= 6.528460D-01 Symmetry=a1 - MO Center= 1.4D-16, 1.2D-21, 1.8D-16, r^2= 3.5D+00 + MO Center= 1.0D-21, -1.1D-22, -8.1D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.051890 1 B d 2 25 -0.607309 1 B d 0 - 32 -0.526054 1 B d 2 30 0.303717 1 B d 0 + 25 1.214617 1 B d 0 30 -0.607434 1 B d 0 4 0.123294 1 B s 2 -0.111196 1 B s 5 -0.056958 1 B s 1 -0.030670 1 B s + 20 -0.025142 1 B d 0 - Vector 20 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=a2 - MO Center= 6.0D-32, 3.3D-16, 6.2D-15, r^2= 3.5D+00 + Vector 20 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b1 + MO Center= 2.0D-19, -1.1D-29, -5.7D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.219192 1 B d -2 28 -0.604498 1 B d -2 - 18 -0.028703 1 B d -2 + 26 1.219192 1 B d 1 31 -0.604498 1 B d 1 + 21 -0.028703 1 B d 1 - Vector 21 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b1 - MO Center= -6.8D-34, -1.8D-32, -1.2D-14, r^2= 3.5D+00 + Vector 21 Occ=0.000000D+00 E= 6.553915D-01 Symmetry=b2 + MO Center= -1.6D-31, 1.5D-16, 2.3D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.219192 1 B d 1 31 -0.604498 1 B d 1 - 21 -0.028703 1 B d 1 + 24 1.219192 1 B d -1 29 -0.604498 1 B d -1 + 19 -0.028703 1 B d -1 - Vector 22 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=a1 - MO Center= -1.7D-33, 5.7D-15, 5.8D-15, r^2= 4.1D+00 + Vector 22 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=b1 + MO Center= 2.4D-20, 3.7D-16, 2.1D-28, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.835924 1 B f 0 45 0.647504 1 B f 2 - 36 -0.094774 1 B f 0 38 -0.073411 1 B f 2 + 46 1.057370 1 B f 3 39 -0.119880 1 B f 3 Vector 23 Occ=0.000000D+00 E= 6.663393D-01 Symmetry=b2 - MO Center= 5.5D-28, -2.1D-18, -4.5D-13, r^2= 4.1D+00 + MO Center= 3.6D-16, -5.0D-18, 4.4D-28, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.023794 1 B f -1 40 0.264342 1 B f -3 - 35 -0.116074 1 B f -1 33 -0.029970 1 B f -3 + 40 1.057370 1 B f -3 33 -0.119880 1 B f -3 Vector 24 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=a1 - MO Center= -1.0D-25, 2.1D-18, -2.7D-15, r^2= 3.4D+00 + MO Center= -5.8D-17, -2.2D-16, 3.6D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.062513 1 B d 0 27 0.613442 1 B d 2 - 30 -0.511047 1 B d 0 32 -0.295053 1 B d 2 - 20 -0.036889 1 B d 0 + 27 1.226884 1 B d 2 32 -0.590106 1 B d 2 + 22 -0.042596 1 B d 2 - Vector 25 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=b2 - MO Center= -2.3D-14, -5.7D-15, 4.4D-13, r^2= 3.4D+00 + Vector 25 Occ=0.000000D+00 E= 6.672704D-01 Symmetry=a2 + MO Center= -4.8D-15, 8.6D-16, -1.4D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.226884 1 B d -1 29 -0.590106 1 B d -1 - 19 -0.042596 1 B d -1 + 23 1.226884 1 B d -2 28 -0.590106 1 B d -2 + 18 -0.042596 1 B d -2 - Vector 26 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a2 - MO Center= 2.3D-14, 1.1D-30, -6.8D-15, r^2= 4.1D+00 + Vector 26 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a1 + MO Center= -1.8D-17, -1.7D-17, -3.9D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.056728 1 B f -2 34 -0.118406 1 B f -2 + 45 1.056728 1 B f 2 38 -0.118406 1 B f 2 - Vector 27 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=b1 - MO Center= 1.0D-25, 5.6D-31, 1.2D-14, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 6.725492D-01 Symmetry=a2 + MO Center= 4.2D-17, -1.2D-16, 1.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.835417 1 B f 1 46 0.647111 1 B f 3 - 37 -0.093608 1 B f 1 39 -0.072509 1 B f 3 + 41 1.056728 1 B f -2 34 -0.118406 1 B f -2 - Vector 28 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=a1 - MO Center= -8.0D-25, 1.3D-17, -3.2D-15, r^2= 4.1D+00 + Vector 28 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=b1 + MO Center= 1.2D-16, -8.2D-16, -5.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.834924 1 B f 2 43 -0.646730 1 B f 0 - 38 -0.092799 1 B f 2 36 0.071881 1 B f 0 - 14 0.027476 1 B pz + 44 1.056105 1 B f 1 37 -0.117382 1 B f 1 + 12 -0.027476 1 B px Vector 29 Occ=0.000000D+00 E= 6.762681D-01 Symmetry=b2 - MO Center= 1.1D-16, 1.3D-20, 6.5D-15, r^2= 4.1D+00 + MO Center= 4.7D-15, 3.9D-16, 8.5D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.022569 1 B f -3 42 -0.264026 1 B f -1 - 33 -0.113655 1 B f -3 35 0.029345 1 B f -1 + 42 1.056105 1 B f -1 35 -0.117382 1 B f -1 13 0.027476 1 B py - Vector 30 Occ=0.000000D+00 E= 6.774827D-01 Symmetry=b1 - MO Center= 1.8D-20, -1.9D-23, -7.6D-17, r^2= 4.1D+00 + Vector 30 Occ=0.000000D+00 E= 6.774827D-01 Symmetry=a1 + MO Center= -4.8D-18, 4.5D-18, 8.2D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.834800 1 B f 3 44 -0.646633 1 B f 1 - 39 -0.092525 1 B f 3 37 0.071670 1 B f 1 - 12 -0.028913 1 B px + 43 1.055948 1 B f 0 36 -0.117036 1 B f 0 + 14 0.028913 1 B pz - Vector 31 Occ=0.000000D+00 E= 1.523045D+00 Symmetry=b1 - MO Center= 1.2D-20, 1.7D-24, -4.5D-16, r^2= 1.9D+00 + Vector 31 Occ=0.000000D+00 E= 1.523045D+00 Symmetry=a1 + MO Center= -2.6D-24, 2.4D-24, -4.1D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.597986 1 B px 6 -1.296484 1 B px - 12 -0.857302 1 B px 15 0.245920 1 B px + 11 1.597986 1 B pz 8 -1.296484 1 B pz + 14 -0.857302 1 B pz 17 0.245920 1 B pz - Vector 32 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b2 - MO Center= 8.2D-36, 1.9D-22, -5.3D-17, r^2= 1.8D+00 + Vector 32 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b1 + MO Center= -7.4D-17, 1.0D-18, 1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.551855 1 B py 7 -1.313673 1 B py - 13 -0.825084 1 B py 16 0.237143 1 B py + 9 1.551855 1 B px 6 -1.313673 1 B px + 12 -0.825084 1 B px 15 0.237143 1 B px - Vector 33 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=a1 - MO Center= 1.9D-32, -1.6D-23, 6.2D-17, r^2= 1.8D+00 + Vector 33 Occ=0.000000D+00 E= 1.550609D+00 Symmetry=b2 + MO Center= -4.7D-18, -2.3D-16, 2.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.551855 1 B pz 8 -1.313673 1 B pz - 14 -0.825084 1 B pz 17 0.237143 1 B pz + 10 1.551855 1 B py 7 -1.313673 1 B py + 13 -0.825084 1 B py 16 0.237143 1 B py Vector 34 Occ=0.000000D+00 E= 2.116917D+00 Symmetry=a1 - MO Center= -1.7D-17, 3.7D-22, 1.4D-17, r^2= 1.3D+00 + MO Center= -4.7D-23, -5.5D-23, -9.9D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.073468 1 B d 2 27 -0.723724 1 B d 2 - 20 -0.619767 1 B d 0 25 0.417843 1 B d 0 - 32 0.239090 1 B d 2 30 -0.138039 1 B d 0 - 2 -0.028788 1 B s + 20 1.239534 1 B d 0 25 -0.835685 1 B d 0 + 30 0.276078 1 B d 0 2 -0.028788 1 B s Vector 35 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=b1 - MO Center= 4.7D-25, -2.4D-32, 2.2D-16, r^2= 1.3D+00 + MO Center= 2.3D-17, 1.2D-16, 5.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.239635 1 B d 1 26 -0.831389 1 B d 1 31 0.274854 1 B d 1 - Vector 36 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=a2 - MO Center= -1.1D-16, -5.0D-24, -1.7D-16, r^2= 1.3D+00 + Vector 36 Occ=0.000000D+00 E= 2.118209D+00 Symmetry=b2 + MO Center= -4.2D-17, 1.3D-17, 5.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 - 28 0.274854 1 B d -2 + 19 1.239635 1 B d -1 24 -0.831389 1 B d -1 + 29 0.274854 1 B d -1 Vector 37 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=a1 - MO Center= -5.7D-31, 8.6D-22, -1.2D-16, r^2= 1.3D+00 + MO Center= 4.3D-19, -3.9D-19, 1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.073291 1 B d 0 25 -0.707903 1 B d 0 - 22 0.619665 1 B d 2 27 -0.408708 1 B d 2 - 30 0.234714 1 B d 0 32 0.135512 1 B d 2 + 22 1.239330 1 B d 2 27 -0.817416 1 B d 2 + 32 0.271024 1 B d 2 - Vector 38 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=b2 - MO Center= -2.2D-32, -7.4D-25, 1.0D-15, r^2= 1.3D+00 + Vector 38 Occ=0.000000D+00 E= 2.122974D+00 Symmetry=a2 + MO Center= -6.6D-18, -1.5D-14, -2.6D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.239330 1 B d -1 24 -0.817416 1 B d -1 - 29 0.271024 1 B d -1 + 18 1.239330 1 B d -2 23 -0.817416 1 B d -2 + 28 0.271024 1 B d -2 Vector 39 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=b2 - MO Center= -5.9D-34, -4.5D-25, -1.7D-17, r^2= 1.6D+00 + MO Center= 3.9D-17, 3.7D-17, -9.2D-29, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.129444 1 B f -1 42 -0.490881 1 B f -1 - 33 0.291621 1 B f -3 40 -0.126745 1 B f -3 + 33 1.166485 1 B f -3 40 -0.506979 1 B f -3 - Vector 40 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=a1 - MO Center= -1.9D-32, 1.6D-17, -2.5D-16, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.202108D+00 Symmetry=b1 + MO Center= -7.7D-22, 1.5D-14, 9.7D-31, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922187 1 B f 0 38 0.714323 1 B f 2 - 43 -0.400802 1 B f 0 45 -0.310460 1 B f 2 + 39 1.166485 1 B f 3 46 -0.506979 1 B f 3 Vector 41 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=a2 - MO Center= 1.9D-17, 1.8D-32, 1.2D-16, r^2= 1.6D+00 + MO Center= 3.9D-32, 1.7D-33, 3.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.166636 1 B f -2 41 -0.508315 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=b1 - MO Center= -4.8D-30, -3.5D-32, -1.1D-16, r^2= 1.6D+00 + Vector 42 Occ=0.000000D+00 E= 2.211754D+00 Symmetry=a1 + MO Center= -8.1D-33, -1.3D-33, -1.4D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.922306 1 B f 1 39 0.714415 1 B f 3 - 44 -0.401858 1 B f 1 46 -0.311278 1 B f 3 + 38 1.166636 1 B f 2 45 -0.508315 1 B f 2 - Vector 43 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=a1 - MO Center= 8.5D-34, 1.0D-20, 4.3D-17, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b2 + MO Center= 1.5D-17, 6.7D-19, -5.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.922363 1 B f 2 36 -0.714459 1 B f 0 - 45 -0.402543 1 B f 2 43 0.311809 1 B f 0 + 35 1.166707 1 B f -1 42 -0.509182 1 B f -1 - Vector 44 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b2 - MO Center= -7.7D-33, -3.7D-22, -9.0D-16, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 2.217446D+00 Symmetry=b1 + MO Center= -1.4D-18, 3.0D-18, 9.5D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.129659 1 B f -3 40 -0.493013 1 B f -3 - 35 -0.291677 1 B f -1 42 0.127295 1 B f -1 + 37 1.166707 1 B f 1 44 -0.509182 1 B f 1 - Vector 45 Occ=0.000000D+00 E= 2.219326D+00 Symmetry=b1 - MO Center= 4.0D-21, -9.1D-34, -1.4D-17, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 2.219326D+00 Symmetry=a1 + MO Center= -7.7D-34, 8.5D-34, 4.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.922381 1 B f 3 37 -0.714473 1 B f 1 - 46 -0.402782 1 B f 3 44 0.311994 1 B f 1 + 36 1.166730 1 B f 0 43 -0.509483 1 B f 0 Vector 46 Occ=0.000000D+00 E= 3.173757D+00 Symmetry=a1 - MO Center= 2.9D-18, -6.0D-26, -1.3D-16, r^2= 2.2D+00 + MO Center= 1.6D-33, -1.5D-33, 1.1D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.591677 1 B s 3 -2.566343 1 B s @@ -867,338 +860,320 @@ task dft ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-7.686746D+00 Symmetry=a1 - MO Center= -1.1D-27, -6.8D-27, 2.2D-19, r^2= 4.0D-02 + MO Center= 1.1D-25, 9.1D-28, 1.3D-19, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981117 1 B s 3 0.035535 1 B s Vector 2 Occ=1.000000D+00 E=-4.465527D-01 Symmetry=a1 - MO Center= -1.6D-16, -2.5D-16, -4.2D-16, r^2= 1.4D+00 + MO Center= 1.5D-16, 1.0D-16, 4.6D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.551321 1 B s 4 0.422041 1 B s - 3 0.114167 1 B s 27 -0.026981 1 B d 2 + 3 0.114167 1 B s 25 -0.031155 1 B d 0 Vector 3 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=b2 - MO Center= -5.5D-33, 2.5D-16, -4.2D-16, r^2= 1.2D+01 + MO Center= 2.7D-31, -1.1D-16, 1.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.792274 1 B py 10 0.203360 1 B py 13 0.144126 1 B py 7 0.116332 1 B py - Vector 4 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=a1 - MO Center= -1.2D-32, 8.1D-33, 4.2D-15, r^2= 1.2D+01 + Vector 4 Occ=0.000000D+00 E= 2.922146D-02 Symmetry=b1 + MO Center= -1.5D-16, -9.3D-34, 4.5D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.792274 1 B pz 11 0.203360 1 B pz - 14 0.144126 1 B pz 8 0.116332 1 B pz + 15 0.792274 1 B px 9 0.203360 1 B px + 12 0.144126 1 B px 6 0.116332 1 B px - Vector 5 Occ=0.000000D+00 E= 4.389597D-02 Symmetry=b1 - MO Center= 3.6D-15, -4.7D-16, -1.7D-15, r^2= 1.6D+01 + Vector 5 Occ=0.000000D+00 E= 4.389597D-02 Symmetry=a1 + MO Center= -2.8D-15, -1.2D-15, -2.5D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.989405 1 B px 9 0.134361 1 B px - 6 0.060661 1 B px 12 -0.055451 1 B px + 17 0.989405 1 B pz 11 0.134361 1 B pz + 8 0.060661 1 B pz 14 -0.055451 1 B pz Vector 6 Occ=0.000000D+00 E= 7.051179D-02 Symmetry=a1 - MO Center= -3.2D-15, 8.4D-17, -3.8D-15, r^2= 1.2D+01 + MO Center= 5.3D-16, 6.1D-15, 2.4D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.659844 1 B s 4 -1.133246 1 B s - 1 0.070026 1 B s 32 -0.041227 1 B d 2 + 1 0.070026 1 B s 30 -0.047605 1 B d 0 3 -0.026425 1 B s Vector 7 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=b2 - MO Center= 2.2D-31, -8.4D-17, 1.4D-17, r^2= 1.1D+01 + MO Center= -6.6D-32, -6.1D-15, 9.7D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.938169 1 B py 13 0.884829 1 B py 7 0.207407 1 B py 10 0.194095 1 B py - Vector 8 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=a1 - MO Center= -4.2D-31, 5.5D-33, 7.4D-16, r^2= 1.1D+01 + Vector 8 Occ=0.000000D+00 E= 9.599415D-02 Symmetry=b1 + MO Center= -5.3D-16, -1.5D-31, -2.5D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.938169 1 B pz 14 0.884829 1 B pz - 8 0.207407 1 B pz 11 0.194095 1 B pz + 15 -0.938169 1 B px 12 0.884829 1 B px + 6 0.207407 1 B px 9 0.194095 1 B px - Vector 9 Occ=0.000000D+00 E= 1.312319D-01 Symmetry=b1 - MO Center= -7.8D-20, 1.1D-18, 4.9D-17, r^2= 7.9D+00 + Vector 9 Occ=0.000000D+00 E= 1.312319D-01 Symmetry=a1 + MO Center= -3.0D-17, -2.0D-17, -1.1D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.995126 1 B px 15 -0.753680 1 B px - 6 0.215710 1 B px 9 0.156783 1 B px + 14 0.995126 1 B pz 17 -0.753680 1 B pz + 8 0.215710 1 B pz 11 0.156783 1 B pz Vector 10 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=a1 - MO Center= 2.1D-29, -3.0D-31, -7.2D-16, r^2= 8.6D+00 + MO Center= -5.5D-18, -3.2D-16, -3.5D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.920066 1 B d 0 32 0.531200 1 B d 2 - 25 -0.110805 1 B d 0 27 -0.063973 1 B d 2 - 20 0.031169 1 B d 0 + 32 1.062401 1 B d 2 27 -0.127946 1 B d 2 + 22 0.035991 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=b2 - MO Center= -1.8D-31, -4.6D-34, 8.6D-16, r^2= 8.6D+00 + Vector 11 Occ=0.000000D+00 E= 1.883500D-01 Symmetry=a2 + MO Center= -3.5D-16, 3.2D-16, -2.1D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.062401 1 B d -1 24 -0.127946 1 B d -1 - 19 0.035991 1 B d -1 + 28 1.062401 1 B d -2 23 -0.127946 1 B d -2 + 18 0.035991 1 B d -2 - Vector 12 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=a2 - MO Center= 4.4D-32, 4.7D-16, -2.4D-16, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b1 + MO Center= 2.8D-15, 3.0D-30, -6.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.070096 1 B d -2 23 -0.144203 1 B d -2 - 18 0.036824 1 B d -2 + 31 1.070096 1 B d 1 26 -0.144203 1 B d 1 + 21 0.036824 1 B d 1 - Vector 13 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b1 - MO Center= 2.0D-32, -8.9D-33, 1.4D-15, r^2= 8.7D+00 + Vector 13 Occ=0.000000D+00 E= 1.971419D-01 Symmetry=b2 + MO Center= 7.0D-30, 1.2D-15, -1.4D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.070096 1 B d 1 26 -0.144203 1 B d 1 - 21 0.036824 1 B d 1 + 29 1.070096 1 B d -1 24 -0.144203 1 B d -1 + 19 0.036824 1 B d -1 Vector 14 Occ=0.000000D+00 E= 2.003991D-01 Symmetry=a1 - MO Center= 2.4D-17, -1.9D-22, 1.1D-17, r^2= 8.7D+00 + MO Center= -1.2D-21, 8.3D-24, -3.3D-17, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.928021 1 B d 2 30 -0.535793 1 B d 0 - 27 -0.129790 1 B d 2 5 0.087638 1 B s - 4 -0.084041 1 B s 25 0.074934 1 B d 0 - 2 0.039182 1 B s 22 0.031757 1 B d 2 + 30 1.071586 1 B d 0 25 -0.149868 1 B d 0 + 5 0.087638 1 B s 4 -0.084041 1 B s + 2 0.039182 1 B s 20 0.036669 1 B d 0 Vector 15 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=b2 - MO Center= 7.0D-34, 1.2D-22, 5.5D-17, r^2= 5.5D+00 + MO Center= 3.0D-16, 3.0D-16, 5.7D-17, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.478885 1 B py 10 -1.098207 1 B py 16 -0.528402 1 B py 7 -0.251322 1 B py - Vector 16 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=a1 - MO Center= 1.2D-31, 1.7D-34, 3.9D-16, r^2= 5.5D+00 + Vector 16 Occ=0.000000D+00 E= 4.006672D-01 Symmetry=b1 + MO Center= 7.6D-17, -1.8D-16, -1.4D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.478885 1 B pz 11 -1.098207 1 B pz - 17 -0.528402 1 B pz 8 -0.251322 1 B pz + 12 1.478885 1 B px 9 -1.098207 1 B px + 15 -0.528402 1 B px 6 -0.251322 1 B px - Vector 17 Occ=0.000000D+00 E= 4.385416D-01 Symmetry=b1 - MO Center= 2.5D-19, 2.0D-17, 1.6D-16, r^2= 4.9D+00 + Vector 17 Occ=0.000000D+00 E= 4.385416D-01 Symmetry=a1 + MO Center= 1.7D-21, 6.9D-22, 9.1D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.419845 1 B px 9 -1.123160 1 B px - 15 -0.491995 1 B px 6 -0.259183 1 B px + 14 1.419845 1 B pz 11 -1.123160 1 B pz + 17 -0.491995 1 B pz 8 -0.259183 1 B pz Vector 18 Occ=0.000000D+00 E= 5.299526D-01 Symmetry=a1 - MO Center= -2.8D-16, -8.3D-24, -4.5D-16, r^2= 5.0D+00 + MO Center= -2.5D-22, -8.7D-22, -7.8D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.813235 1 B s 2 -1.711609 1 B s 5 -1.157330 1 B s 1 -0.570134 1 B s - 3 -0.344558 1 B s 27 -0.047875 1 B d 2 - 32 0.034508 1 B d 2 25 0.027641 1 B d 0 + 3 -0.344558 1 B s 25 -0.055281 1 B d 0 + 30 0.039847 1 B d 0 - Vector 19 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=a1 - MO Center= 4.3D-28, 8.3D-16, 3.2D-15, r^2= 4.1D+00 + Vector 19 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b2 + MO Center= -1.1D-17, -1.2D-17, -2.4D-30, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.835965 1 B f 0 45 0.647536 1 B f 2 - 36 -0.094867 1 B f 0 38 -0.073484 1 B f 2 + 40 1.057421 1 B f -3 33 -0.119999 1 B f -3 - Vector 20 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b2 - MO Center= -7.6D-28, 1.4D-19, 7.0D-14, r^2= 4.1D+00 + Vector 20 Occ=0.000000D+00 E= 6.662887D-01 Symmetry=b1 + MO Center= -4.6D-17, -9.2D-17, -3.7D-31, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.023844 1 B f -1 40 0.264355 1 B f -3 - 35 -0.116188 1 B f -1 33 -0.030000 1 B f -3 + 46 1.057421 1 B f 3 39 -0.119999 1 B f 3 Vector 21 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=a1 - MO Center= -3.3D-20, -1.4D-19, -2.9D-15, r^2= 3.4D+00 + MO Center= 1.3D-17, 1.0D-17, -2.5D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.063494 1 B d 0 27 0.614009 1 B d 2 - 30 -0.510663 1 B d 0 32 -0.294831 1 B d 2 - 20 -0.038489 1 B d 0 + 27 1.228018 1 B d 2 32 -0.589663 1 B d 2 + 22 -0.044443 1 B d 2 - Vector 22 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=b2 - MO Center= -7.2D-15, -8.3D-16, -7.5D-14, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 6.695909D-01 Symmetry=a2 + MO Center= -4.1D-17, 4.5D-16, 4.3D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.228018 1 B d -1 29 -0.589663 1 B d -1 - 19 -0.044443 1 B d -1 + 23 1.228018 1 B d -2 28 -0.589663 1 B d -2 + 18 -0.044443 1 B d -2 - Vector 23 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=b1 - MO Center= 3.3D-20, -2.0D-27, -4.9D-15, r^2= 4.1D+00 + Vector 23 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=a1 + MO Center= -1.4D-16, 1.7D-15, 2.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.837223 1 B f 1 46 0.648510 1 B f 3 - 37 -0.097772 1 B f 1 39 -0.075734 1 B f 3 + 45 1.059012 1 B f 2 38 -0.123672 1 B f 2 Vector 24 Occ=0.000000D+00 E= 6.806829D-01 Symmetry=a2 - MO Center= 7.2D-15, -2.5D-28, -5.7D-15, r^2= 4.1D+00 + MO Center= -9.7D-16, 1.5D-15, -4.1D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.059012 1 B f -2 34 -0.123672 1 B f -2 - Vector 25 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=a1 - MO Center= -1.1D-23, -2.2D-19, 6.7D-16, r^2= 4.1D+00 + Vector 25 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=b1 + MO Center= 6.8D-21, -4.7D-16, 3.4D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.837735 1 B f 2 43 -0.648906 1 B f 0 - 38 -0.099573 1 B f 2 36 0.077129 1 B f 0 - 14 0.038519 1 B pz + 44 1.059660 1 B f 1 37 -0.125951 1 B f 1 + 12 -0.038519 1 B px Vector 26 Occ=0.000000D+00 E= 6.896803D-01 Symmetry=b2 - MO Center= 2.6D-17, -7.7D-22, 3.9D-15, r^2= 4.1D+00 + MO Center= -3.6D-18, 1.2D-18, -1.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.026011 1 B f -3 42 -0.264915 1 B f -1 - 33 -0.121951 1 B f -3 13 0.038519 1 B py - 35 0.031488 1 B f -1 + 42 1.059660 1 B f -1 35 -0.125951 1 B f -1 + 13 0.038519 1 B py - Vector 27 Occ=0.000000D+00 E= 6.927665D-01 Symmetry=b1 - MO Center= -8.0D-22, -1.3D-19, 5.5D-16, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 6.927665D-01 Symmetry=a1 + MO Center= 3.4D-20, -2.2D-20, 7.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.837848 1 B f 3 44 -0.648995 1 B f 1 - 39 -0.100213 1 B f 3 37 0.077625 1 B f 1 - 12 -0.047341 1 B px + 43 1.059804 1 B f 0 36 -0.126760 1 B f 0 + 14 0.047341 1 B pz - Vector 28 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=a2 - MO Center= -2.6D-17, 1.2D-19, 5.8D-15, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=b2 + MO Center= 9.5D-16, -1.7D-15, 1.1D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.231128 1 B d -2 28 -0.577300 1 B d -2 - 18 -0.051436 1 B d -2 + 24 1.231128 1 B d -1 29 -0.577300 1 B d -1 + 19 -0.051436 1 B d -1 Vector 29 Occ=0.000000D+00 E= 6.986644D-01 Symmetry=b1 - MO Center= 1.1D-23, -1.3D-31, 4.3D-15, r^2= 3.4D+00 + MO Center= 1.4D-16, -1.5D-15, -3.3D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.231128 1 B d 1 31 -0.577300 1 B d 1 21 -0.051436 1 B d 1 Vector 30 Occ=0.000000D+00 E= 7.098093D-01 Symmetry=a1 - MO Center= 1.0D-17, -9.8D-24, -3.4D-16, r^2= 3.4D+00 + MO Center= -5.4D-24, 1.3D-22, 4.8D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.065784 1 B d 2 25 -0.615331 1 B d 0 - 32 -0.495195 1 B d 2 30 0.285901 1 B d 0 - 4 0.123677 1 B s 5 -0.052494 1 B s - 2 -0.049400 1 B s 22 -0.046703 1 B d 2 - 1 -0.029646 1 B s 20 0.026964 1 B d 0 + 25 1.230662 1 B d 0 30 -0.571802 1 B d 0 + 4 0.123677 1 B s 20 -0.053928 1 B d 0 + 5 -0.052494 1 B s 2 -0.049400 1 B s + 1 -0.029646 1 B s - Vector 31 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b2 - MO Center= -1.8D-18, -6.5D-23, 5.9D-17, r^2= 1.7D+00 + Vector 31 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b1 + MO Center= -1.5D-17, -2.2D-17, 6.7D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.547259 1 B py 7 -1.314845 1 B py - 13 -0.820294 1 B py 16 0.235635 1 B py + 9 1.547259 1 B px 6 -1.314845 1 B px + 12 -0.820294 1 B px 15 0.235635 1 B px - Vector 32 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=a1 - MO Center= -1.1D-24, -7.1D-26, 1.9D-16, r^2= 1.7D+00 + Vector 32 Occ=0.000000D+00 E= 1.560286D+00 Symmetry=b2 + MO Center= 3.5D-17, 5.1D-17, 2.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.547259 1 B pz 8 -1.314845 1 B pz - 14 -0.820294 1 B pz 17 0.235635 1 B pz + 10 1.547259 1 B py 7 -1.314845 1 B py + 13 -0.820294 1 B py 16 0.235635 1 B py - Vector 33 Occ=0.000000D+00 E= 1.604286D+00 Symmetry=b1 - MO Center= -1.2D-18, 3.1D-19, 5.8D-18, r^2= 1.7D+00 + Vector 33 Occ=0.000000D+00 E= 1.604286D+00 Symmetry=a1 + MO Center= 3.4D-25, 1.7D-25, -5.9D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.540885 1 B px 6 -1.315681 1 B px - 12 -0.808358 1 B px 15 0.231286 1 B px + 11 1.540885 1 B pz 8 -1.315681 1 B pz + 14 -0.808358 1 B pz 17 0.231286 1 B pz Vector 34 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=a1 - MO Center= -5.4D-22, 2.3D-23, -4.0D-16, r^2= 1.3D+00 + MO Center= 2.5D-20, 6.5D-21, 1.0D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.073238 1 B d 0 25 -0.706308 1 B d 0 - 22 0.619634 1 B d 2 27 -0.407787 1 B d 2 - 30 0.234060 1 B d 0 32 0.135135 1 B d 2 + 22 1.239269 1 B d 2 27 -0.815575 1 B d 2 + 32 0.270270 1 B d 2 - Vector 35 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=b2 - MO Center= -6.6D-18, 2.7D-17, 5.6D-16, r^2= 1.3D+00 + Vector 35 Occ=0.000000D+00 E= 2.129123D+00 Symmetry=a2 + MO Center= 4.9D-17, 3.8D-17, 6.0D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.239269 1 B d -1 24 -0.815575 1 B d -1 - 29 0.270270 1 B d -1 + 18 1.239269 1 B d -2 23 -0.815575 1 B d -2 + 28 0.270270 1 B d -2 - Vector 36 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b1 - MO Center= 1.2D-24, 3.1D-32, 1.2D-15, r^2= 1.3D+00 + Vector 36 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b2 + MO Center= 1.9D-17, -6.0D-20, 4.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.238974 1 B d 1 26 -0.808139 1 B d 1 - 31 0.266576 1 B d 1 + 19 1.238974 1 B d -1 24 -0.808139 1 B d -1 + 29 0.266576 1 B d -1 - Vector 37 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=a2 - MO Center= 1.7D-18, -2.4D-17, 2.9D-17, r^2= 1.3D+00 + Vector 37 Occ=0.000000D+00 E= 2.169940D+00 Symmetry=b1 + MO Center= -9.7D-20, -8.3D-18, 6.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.238974 1 B d -2 23 -0.808139 1 B d -2 - 28 0.266576 1 B d -2 + 21 1.238974 1 B d 1 26 -0.808139 1 B d 1 + 31 0.266576 1 B d 1 Vector 38 Occ=0.000000D+00 E= 2.184611D+00 Symmetry=a1 - MO Center= 2.0D-17, 1.9D-22, 8.9D-17, r^2= 1.3D+00 + MO Center= 6.6D-23, -2.9D-22, -3.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.072585 1 B d 2 27 -0.697309 1 B d 2 - 20 -0.619257 1 B d 0 25 0.402592 1 B d 0 - 32 0.229623 1 B d 2 30 -0.132573 1 B d 0 - 2 0.050586 1 B s 4 -0.045984 1 B s + 20 1.238514 1 B d 0 25 -0.805183 1 B d 0 + 30 0.265146 1 B d 0 2 0.050586 1 B s + 4 -0.045984 1 B s Vector 39 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=b2 - MO Center= 1.7D-34, -5.4D-26, 1.7D-18, r^2= 1.6D+00 + MO Center= -2.1D-17, -1.3D-20, 1.2D-28, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.129432 1 B f -1 42 -0.490777 1 B f -1 - 33 0.291618 1 B f -3 40 -0.126718 1 B f -3 + 33 1.166473 1 B f -3 40 -0.506872 1 B f -3 - Vector 40 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=a1 - MO Center= -9.0D-33, -2.1D-17, -1.1D-16, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.203801D+00 Symmetry=b1 + MO Center= -2.6D-19, -7.7D-18, 2.5D-28, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922178 1 B f 0 38 0.714316 1 B f 2 - 43 -0.400717 1 B f 0 45 -0.310394 1 B f 2 + 39 1.166473 1 B f 3 46 -0.506872 1 B f 3 - Vector 41 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a2 - MO Center= 3.7D-17, -1.2D-33, 1.2D-16, r^2= 1.5D+00 + Vector 41 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a1 + MO Center= 2.5D-33, 1.2D-32, -9.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.166089 1 B f -2 41 -0.503539 1 B f -2 + 38 1.166089 1 B f 2 45 -0.503539 1 B f 2 - Vector 42 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=b1 - MO Center= 5.4D-22, 9.8D-34, -1.1D-15, r^2= 1.5D+00 + Vector 42 Occ=0.000000D+00 E= 2.233838D+00 Symmetry=a2 + MO Center= -1.7D-32, -1.4D-32, -5.0D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.921874 1 B f 1 39 0.714081 1 B f 3 - 44 -0.398082 1 B f 1 46 -0.308353 1 B f 3 + 34 1.166089 1 B f -2 41 -0.503539 1 B f -2 - Vector 43 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b2 - MO Center= 2.5D-32, -2.2D-22, -3.0D-16, r^2= 1.5D+00 + Vector 43 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b1 + MO Center= -2.3D-17, -3.6D-17, 9.3D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.128648 1 B f -3 40 -0.485467 1 B f -3 - 35 -0.291416 1 B f -1 42 0.125347 1 B f -1 - 10 0.030204 1 B py + 37 1.165663 1 B f 1 44 -0.501388 1 B f 1 + 9 -0.030204 1 B px - Vector 44 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=a1 - MO Center= 1.2D-32, -8.4D-23, -3.4D-16, r^2= 1.5D+00 + Vector 44 Occ=0.000000D+00 E= 2.252466D+00 Symmetry=b2 + MO Center= 4.6D-17, -2.3D-17, -8.7D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.921537 1 B f 2 36 -0.713820 1 B f 0 - 45 -0.396382 1 B f 2 43 0.307036 1 B f 0 - 11 0.030204 1 B pz + 35 1.165663 1 B f -1 42 -0.501388 1 B f -1 + 10 0.030204 1 B py - Vector 45 Occ=0.000000D+00 E= 2.258802D+00 Symmetry=b1 - MO Center= -2.7D-17, -2.8D-33, -2.8D-17, r^2= 1.5D+00 + Vector 45 Occ=0.000000D+00 E= 2.258802D+00 Symmetry=a1 + MO Center= -1.4D-33, -1.6D-33, -1.2D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.921382 1 B f 3 37 -0.713699 1 B f 1 - 46 -0.395784 1 B f 3 44 0.306573 1 B f 1 - 9 -0.038596 1 B px + 36 1.165466 1 B f 0 43 -0.500631 1 B f 0 + 11 0.038596 1 B pz Vector 46 Occ=0.000000D+00 E= 3.195216D+00 Symmetry=a1 - MO Center= -1.3D-19, -4.8D-24, -1.7D-17, r^2= 2.1D+00 + MO Center= 4.9D-34, 3.7D-33, -1.6D-18, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.583566 1 B s 3 -2.568050 1 B s @@ -1211,27 +1186,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 9 4 3 5 6 7 8 10 + beta 1 2 9 3 4 5 6 8 7 10 overlap 1.000 0.994 0.813 0.996 0.996 0.877 0.999 0.996 0.996 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 17 15 16 18 30 28 + beta 11 12 13 14 17 16 15 18 30 29 overlap 1.000 1.000 1.000 0.998 0.936 1.000 1.000 0.999 0.996 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 29 19 20 21 22 24 23 25 26 27 + beta 28 20 19 21 22 23 24 25 26 27 overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 33 31 32 38 36 37 34 35 39 40 + beta 33 31 32 38 37 36 34 35 39 40 overlap 0.999 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 41 42 44 43 45 46 + beta 42 41 44 43 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -1240,7 +1215,10 @@ task dft = 0.7612 (Exact = 0.7500) - Task times cpu: 0.5s wall: 0.5s + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -1336,9 +1314,9 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b2 - 6 b1 7 a1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a2 + 1 a1 2 a1 3 b1 4 b2 5 b1 + 6 a1 7 a1 8 a1 9 b2 10 a1 + 11 a2 12 b1 13 b2 Symmetry analysis of molecular orbitals - initial beta @@ -1350,73 +1328,83 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b1 - 6 a1 7 b2 8 a1 9 b1 10 a1 - 11 b2 12 a2 13 b1 + 1 a1 2 a1 3 b2 4 b1 5 a1 + 6 a1 7 b2 8 b1 9 a1 10 a1 + 11 a2 12 b1 13 b2 Time after variat. SCF: 0.7 Time prior to 1st pass: 0.7 + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212440 - Stack Space remaining (MW): 26.21 26213916 + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 0.8 2.26D-03 1.12D-02 - d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 0.8 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 0.9 1.49D-03 5.43D-03 d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 3.47D-02 1.93D-03 0.9 9.02D-04 7.40D-04 - d= 0,ls=0.0,diis 4 -24.2858800456 2.43D-01 1.97D-03 2.10D-02 0.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -24.2858800456 2.43D-01 1.97D-03 2.10D-02 1.0 7.16D-04 2.02D-02 d= 0,ls=0.0,diis 5 -24.2936498516 -7.77D-03 2.99D-03 1.53D-02 1.0 1.15D-03 1.45D-02 - d= 0,ls=0.0,diis 6 -24.3032190278 -9.57D-03 4.05D-03 7.96D-03 1.1 + d= 0,ls=0.0,diis 6 -24.3032190278 -9.57D-03 4.05D-03 7.96D-03 1.0 1.47D-03 7.25D-03 - d= 0,ls=0.0,diis 7 -24.3105846994 -7.37D-03 2.07D-03 2.05D-03 1.1 + d= 0,ls=0.0,diis 7 -24.3105846997 -7.37D-03 2.07D-03 2.05D-03 1.1 8.14D-04 1.70D-03 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 8 -24.3123061571 -1.72D-03 1.52D-03 3.10D-04 1.2 + d= 0,ls=0.0,diis 8 -24.3123061565 -1.72D-03 1.52D-03 3.10D-04 1.1 5.49D-04 2.30D-04 - d= 0,ls=0.0,diis 9 -24.3126411938 -3.35D-04 1.32D-04 1.68D-06 1.2 - 5.62D-05 2.71D-06 - d= 0,ls=0.0,diis 10 -24.3126425130 -1.32D-06 2.30D-05 4.07D-08 1.3 - 3.36D-06 3.38D-09 - d= 0,ls=0.0,diis 11 -24.3126424538 5.92D-08 1.01D-05 1.73D-08 1.4 - 4.40D-06 1.48D-08 - d= 0,ls=0.0,diis 12 -24.3126424625 -8.76D-09 1.92D-06 8.16D-10 1.4 - 5.60D-07 5.68D-10 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 13 -24.3126424629 -3.89D-10 3.77D-07 2.06D-11 1.5 - 1.15D-07 1.60D-11 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging + d= 0,ls=0.0,diis 9 -24.3126411938 -3.35D-04 1.32D-04 1.68D-06 1.2 + 5.62D-05 2.71D-06 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 14 -24.3126424629 -1.09D-11 1.03D-08 1.32D-14 1.5 + Symmetry fudging + d= 0,ls=0.0,diis 10 -24.3126425130 -1.32D-06 2.30D-05 4.07D-08 1.2 + 3.36D-06 3.38D-09 + d= 0,ls=0.0,diis 11 -24.3126424538 5.92D-08 1.01D-05 1.73D-08 1.2 + 4.40D-06 1.48D-08 + d= 0,ls=0.0,diis 12 -24.3126424625 -8.76D-09 1.92D-06 8.16D-10 1.3 + 5.60D-07 5.69D-10 + d= 0,ls=0.0,diis 13 -24.3126424629 -3.89D-10 3.77D-07 2.05D-11 1.3 + 1.15D-07 1.60D-11 + d= 0,ls=0.0,diis 14 -24.3126424629 -1.09D-11 1.03D-08 1.32D-14 1.4 8.52D-10 2.96D-15 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 15 -24.3126424629 1.42D-14 1.35D-09 2.08D-16 1.6 + d= 0,ls=0.0,diis 15 -24.3126424629 4.26D-14 1.35D-09 2.08D-16 1.4 1.17D-10 2.89D-17 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. @@ -1425,23 +1413,19 @@ task dft Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 16 -24.3126424629 1.78D-14 7.79D-10 1.12D-17 1.6 + d= 0,ls=0.0,diis 16 -24.3126424629 0.00D+00 7.79D-10 1.12D-17 1.4 3.63D-11 5.34D-18 - Total DFT energy = -24.312642462925 - One electron energy = -31.075156060450 - Coulomb energy = 10.321820737826 - Exchange-Corr. energy = -3.559307140301 + Total DFT energy = -24.312642462926 + One electron energy = -31.075156060451 + Coulomb energy = 10.321820737869 + Exchange-Corr. energy = -3.559307140344 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 0.000000000000 - Total iterative time = 1.0s + Total iterative time = 0.7s @@ -1452,330 +1436,330 @@ task dft -------- -------- -------- a1 2.0 2.0 a2 0.0 0.0 - b1 0.0 0.0 - b2 1.0 0.0 + b1 1.0 0.0 + b2 0.0 0.0 DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.019269D+00 Symmetry=a1 - MO Center= -7.6D-33, -4.6D-31, -5.8D-20, r^2= 4.0D-02 + MO Center= -5.5D-30, -2.1D-30, -1.1D-19, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981300 1 B s 3 0.035202 1 B s Vector 2 Occ=1.000000D+00 E=-7.223996D-01 Symmetry=a1 - MO Center= 6.1D-21, -7.8D-17, -1.2D-15, r^2= 1.1D+00 + MO Center= -6.4D-17, -1.5D-16, -7.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.673983 1 B s 4 0.271849 1 B s 3 0.173459 1 B s - Vector 3 Occ=1.000000D+00 E=-7.597063D-02 Symmetry=b2 - MO Center= 2.0D-15, -5.3D-15, 5.3D-17, r^2= 1.8D+01 + Vector 3 Occ=1.000000D+00 E=-7.597063D-02 Symmetry=b1 + MO Center= -1.4D-15, -5.3D-17, 6.4D-18, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.081870 1 B py 10 -0.195803 1 B py - 13 -0.178617 1 B py 7 -0.121408 1 B py + 15 1.081870 1 B px 9 -0.195803 1 B px + 12 -0.178617 1 B px 6 -0.121408 1 B px - Vector 4 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=a1 - MO Center= 5.5D-16, -1.6D-15, 3.2D-15, r^2= 2.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=b2 + MO Center= 1.5D-31, 1.5D-16, 1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.467507 1 B pz 14 0.398517 1 B pz - 8 0.299620 1 B pz 17 0.065325 1 B pz + 10 0.467507 1 B py 13 0.398517 1 B py + 7 0.299620 1 B py 16 0.065325 1 B py - Vector 5 Occ=0.000000D+00 E=-1.345122D-01 Symmetry=b2 - MO Center= 1.5D-16, 4.4D-16, -3.6D-16, r^2= 1.9D+00 + Vector 5 Occ=0.000000D+00 E=-1.345122D-01 Symmetry=b1 + MO Center= -1.3D-16, -7.0D-17, -5.0D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.499427 1 B py 13 0.356973 1 B py - 7 0.320240 1 B py 16 0.038670 1 B py + 9 0.499427 1 B px 12 0.356973 1 B px + 6 0.320240 1 B px 15 0.038670 1 B px - Vector 6 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=b1 - MO Center= -5.3D-15, 1.1D-15, -4.2D-15, r^2= 1.9D+01 + Vector 6 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=a1 + MO Center= -1.3D-17, 2.7D-16, -3.3D-15, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.133141 1 B px 12 -0.315005 1 B px - 9 -0.152103 1 B px 6 -0.117937 1 B px + 17 1.133141 1 B pz 14 -0.315005 1 B pz + 11 -0.152103 1 B pz 8 -0.117937 1 B pz Vector 7 Occ=0.000000D+00 E=-5.331176D-03 Symmetry=a1 - MO Center= 5.4D-15, 5.6D-15, -2.5D-15, r^2= 1.1D+01 + MO Center= 1.8D-15, -1.1D-16, 3.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.531037 1 B s 4 -0.808232 1 B s - 2 -0.123252 1 B s 32 -0.061356 1 B d 2 + 2 -0.123252 1 B s 32 0.061356 1 B d 2 3 -0.054770 1 B s 30 -0.035424 1 B d 0 - Vector 8 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=b1 - MO Center= 2.5D-16, -6.3D-17, -2.4D-17, r^2= 2.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.272734D-01 Symmetry=a1 + MO Center= -4.1D-31, -1.2D-31, 5.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.467507 1 B px 12 0.398517 1 B px - 6 0.299620 1 B px 15 0.065325 1 B px + 11 0.467507 1 B pz 14 0.398517 1 B pz + 8 0.299620 1 B pz 17 0.065325 1 B pz - Vector 9 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=a1 - MO Center= -2.8D-17, -4.9D-16, 1.2D-15, r^2= 1.9D+01 + Vector 9 Occ=0.000000D+00 E= 2.885012D-02 Symmetry=b2 + MO Center= 6.4D-16, 6.2D-16, 5.3D-16, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.133141 1 B pz 14 -0.315005 1 B pz - 11 -0.152103 1 B pz 8 -0.117937 1 B pz + 16 1.133141 1 B py 13 -0.315005 1 B py + 10 -0.152103 1 B py 7 -0.117937 1 B py Vector 10 Occ=0.000000D+00 E= 1.203889D-01 Symmetry=a1 - MO Center= -4.0D-16, 1.6D-16, -1.6D-15, r^2= 8.3D+00 + MO Center= -8.0D-17, -2.5D-16, 2.3D-16, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.882638 1 B d 2 30 0.509591 1 B d 0 - 5 0.065960 1 B s 2 -0.045694 1 B s + 32 0.882638 1 B d 2 30 -0.509591 1 B d 0 + 5 -0.065960 1 B s 2 0.045694 1 B s 27 -0.040645 1 B d 2 22 0.028542 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=b2 - MO Center= -4.0D-29, 2.1D-15, -4.8D-16, r^2= 8.3D+00 + Vector 11 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=a2 + MO Center= -7.9D-16, 1.2D-16, -1.2D-18, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.020049 1 B d -1 24 -0.044524 1 B d -1 - 19 0.032887 1 B d -1 + 28 1.020049 1 B d -2 23 -0.044524 1 B d -2 + 18 0.032887 1 B d -2 - Vector 12 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=b1 - MO Center= 7.1D-17, -4.2D-16, 5.8D-15, r^2= 8.2D+00 + Vector 12 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=b1 + MO Center= 1.3D-17, -4.8D-31, 5.8D-16, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.013792 1 B d 1 26 -0.032918 1 B d 1 - 21 0.032462 1 B d 1 + 31 1.020049 1 B d 1 26 -0.044524 1 B d 1 + 21 0.032887 1 B d 1 - Vector 13 Occ=0.000000D+00 E= 1.204961D-01 Symmetry=a2 - MO Center= -2.3D-15, -8.0D-16, 9.3D-17, r^2= 8.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=b2 + MO Center= 8.6D-17, -5.7D-16, -2.6D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.020049 1 B d -2 23 -0.044524 1 B d -2 - 18 0.032887 1 B d -2 + 29 1.013792 1 B d -1 24 -0.032918 1 B d -1 + 19 0.032462 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.218806D-01 Symmetry=a1 - MO Center= -1.7D-17, 6.9D-17, 2.9D-16, r^2= 8.2D+00 + MO Center= 2.0D-23, -2.5D-16, 2.0D-16, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.877970 1 B d 0 32 -0.506896 1 B d 2 + 30 0.877970 1 B d 0 32 0.506896 1 B d 2 25 -0.028508 1 B d 0 20 0.028113 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=b1 - MO Center= 2.7D-17, 7.8D-17, -1.9D-15, r^2= 7.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=a1 + MO Center= 6.0D-22, 1.8D-16, -4.5D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.615486 1 B px 9 -0.923328 1 B px - 15 -0.696636 1 B px 6 -0.251722 1 B px + 14 1.615486 1 B pz 11 -0.923328 1 B pz + 17 -0.696636 1 B pz 8 -0.251722 1 B pz - Vector 16 Occ=0.000000D+00 E= 2.467028D-01 Symmetry=b2 - MO Center= -1.9D-18, 9.2D-19, 2.1D-16, r^2= 8.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.467028D-01 Symmetry=b1 + MO Center= 7.7D-21, -2.6D-16, -3.4D-17, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.642216 1 B py 10 -0.885415 1 B py - 16 -0.774246 1 B py 7 -0.238628 1 B py + 12 1.642216 1 B px 9 -0.885415 1 B px + 15 -0.774246 1 B px 6 -0.238628 1 B px - Vector 17 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=a1 - MO Center= -5.3D-18, 1.5D-25, -1.4D-15, r^2= 7.7D+00 + Vector 17 Occ=0.000000D+00 E= 2.541219D-01 Symmetry=b2 + MO Center= 1.1D-16, -1.4D-22, 6.1D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.615486 1 B pz 11 -0.923328 1 B pz - 17 -0.696636 1 B pz 8 -0.251722 1 B pz + 13 1.615486 1 B py 10 -0.923328 1 B py + 16 -0.696636 1 B py 7 -0.251722 1 B py Vector 18 Occ=0.000000D+00 E= 3.618589D-01 Symmetry=a1 - MO Center= 4.9D-17, -6.6D-16, 9.4D-16, r^2= 5.9D+00 + MO Center= -3.5D-16, -6.1D-18, 2.7D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.887849 1 B s 2 -1.554231 1 B s 5 -1.307766 1 B s 1 -0.508684 1 B s - 3 -0.394969 1 B s 32 -0.027629 1 B d 2 + 3 -0.394969 1 B s 32 0.027629 1 B d 2 Vector 19 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=a1 - MO Center= -3.7D-17, 1.5D-19, -8.3D-17, r^2= 3.8D+00 + MO Center= 3.8D-25, -1.5D-17, -2.3D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.047250 1 B d 0 27 -0.604630 1 B d 2 - 30 -0.572792 1 B d 0 32 0.330702 1 B d 2 + 25 1.047250 1 B d 0 27 0.604630 1 B d 2 + 30 -0.572792 1 B d 0 32 -0.330702 1 B d 2 - Vector 20 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=a2 - MO Center= 1.6D-16, -3.3D-16, 1.3D-15, r^2= 3.7D+00 + Vector 20 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=b1 + MO Center= 1.8D-21, -5.4D-31, -1.5D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.207355 1 B d -2 28 -0.651310 1 B d -2 + 26 1.207355 1 B d 1 31 -0.651310 1 B d 1 - Vector 21 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=b1 - MO Center= 3.0D-17, 8.0D-16, 4.8D-17, r^2= 3.8D+00 + Vector 21 Occ=0.000000D+00 E= 5.161045D-01 Symmetry=b2 + MO Center= -3.2D-16, 1.2D-17, 1.8D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.209260 1 B d 1 31 -0.661404 1 B d 1 + 24 1.209260 1 B d -1 29 -0.661404 1 B d -1 - Vector 22 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=a1 - MO Center= -2.2D-18, 9.4D-26, 1.2D-15, r^2= 4.1D+00 + Vector 22 Occ=0.000000D+00 E= 5.596757D-01 Symmetry=b1 + MO Center= 1.8D-23, -3.2D-15, 2.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.828499 1 B f 2 43 0.641752 1 B f 0 - 38 -0.078108 1 B f 2 36 -0.060502 1 B f 0 + 46 0.828438 1 B f 3 44 -0.641706 1 B f 1 + 39 -0.078031 1 B f 3 37 0.060442 1 B f 1 - Vector 23 Occ=0.000000D+00 E= 5.596758D-01 Symmetry=b2 - MO Center= 6.5D-17, -1.7D-25, 2.1D-15, r^2= 4.1D+00 + Vector 23 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=b2 + MO Center= -6.5D-17, 2.0D-23, -3.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.828438 1 B f -3 42 0.641706 1 B f -1 - 33 -0.078031 1 B f -3 35 -0.060442 1 B f -1 + 40 1.014700 1 B f -3 42 -0.261994 1 B f -1 + 33 -0.095662 1 B f -3 Vector 24 Occ=0.000000D+00 E= 5.184617D-01 Symmetry=a1 - MO Center= 2.2D-17, 6.8D-17, -3.5D-16, r^2= 3.7D+00 + MO Center= 1.8D-16, 4.8D-18, -1.4D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.044838 1 B d 2 25 0.603237 1 B d 0 - 32 -0.561083 1 B d 2 30 -0.323941 1 B d 0 - 4 -0.033491 1 B s 2 0.025130 1 B s + 27 1.044838 1 B d 2 25 -0.603237 1 B d 0 + 32 -0.561083 1 B d 2 30 0.323941 1 B d 0 + 4 0.033491 1 B s 2 -0.025130 1 B s - Vector 25 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=b2 - MO Center= 1.2D-17, -1.4D-22, -2.1D-15, r^2= 3.7D+00 + Vector 25 Occ=0.000000D+00 E= 5.177803D-01 Symmetry=a2 + MO Center= 1.7D-16, 3.3D-15, -7.3D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.207355 1 B d -1 29 -0.651310 1 B d -1 + 23 1.207355 1 B d -2 28 -0.651310 1 B d -2 - Vector 26 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=a2 - MO Center= -1.2D-17, -2.8D-16, -1.5D-15, r^2= 4.1D+00 + Vector 26 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=a1 + MO Center= 8.1D-22, 7.5D-17, 1.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.048171 1 B f -2 34 -0.099084 1 B f -2 + 45 0.828499 1 B f 2 43 -0.641752 1 B f 0 + 38 -0.078108 1 B f 2 36 0.060502 1 B f 0 - Vector 27 Occ=0.000000D+00 E= 5.587249D-01 Symmetry=b1 - MO Center= -1.4D-25, -6.4D-17, 1.2D-16, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=a2 + MO Center= 2.3D-16, 1.8D-29, 7.3D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.014700 1 B f 3 44 0.261994 1 B f 1 - 39 -0.095662 1 B f 3 + 41 1.048171 1 B f -2 34 -0.099084 1 B f -2 - Vector 28 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=a1 - MO Center= -5.4D-16, -1.2D-27, 3.6D-16, r^2= 4.1D+00 + Vector 28 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=b1 + MO Center= -1.8D-23, -2.0D-30, -9.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.828811 1 B f 0 45 -0.641994 1 B f 2 - 36 -0.078686 1 B f 0 38 0.060950 1 B f 2 + 44 0.828652 1 B f 1 46 0.641871 1 B f 3 + 37 -0.078333 1 B f 1 39 -0.060676 1 B f 3 - Vector 29 Occ=0.000000D+00 E= 5.558956D-01 Symmetry=b2 - MO Center= -3.2D-17, -6.4D-23, 3.3D-16, r^2= 4.1D+00 + Vector 29 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=b2 + MO Center= 8.4D-26, -9.8D-27, -1.7D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.828652 1 B f -1 40 -0.641871 1 B f -3 - 35 -0.078333 1 B f -1 33 0.060676 1 B f -3 + 42 1.015082 1 B f -1 40 0.262093 1 B f -3 + 35 -0.096370 1 B f -1 - Vector 30 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=b1 - MO Center= -1.7D-25, -1.9D-26, 6.5D-17, r^2= 4.1D+00 + Vector 30 Occ=0.000000D+00 E= 5.512565D-01 Symmetry=a1 + MO Center= 3.4D-29, 8.5D-18, 1.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.015082 1 B f 1 46 -0.262093 1 B f 3 - 37 -0.096370 1 B f 1 + 43 0.828811 1 B f 0 45 0.641994 1 B f 2 + 36 -0.078686 1 B f 0 38 -0.060950 1 B f 2 - Vector 31 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=b1 - MO Center= -8.5D-22, 9.4D-19, -6.9D-18, r^2= 2.0D+00 + Vector 31 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=a1 + MO Center= 4.4D-27, 3.1D-18, -4.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.608084 1 B px 6 -1.296795 1 B px - 12 -0.892862 1 B px 15 0.262889 1 B px + 11 1.608084 1 B pz 8 -1.296795 1 B pz + 14 -0.892862 1 B pz 17 0.262889 1 B pz - Vector 32 Occ=0.000000D+00 E= 1.316343D+00 Symmetry=b2 - MO Center= -4.6D-19, -9.6D-17, 3.8D-18, r^2= 2.0D+00 + Vector 32 Occ=0.000000D+00 E= 1.316343D+00 Symmetry=b1 + MO Center= -1.1D-22, 2.2D-17, 4.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.615056 1 B py 7 -1.294018 1 B py - 13 -0.899246 1 B py 16 0.266933 1 B py + 9 1.615056 1 B px 6 -1.294018 1 B px + 12 -0.899246 1 B px 15 0.266933 1 B px - Vector 33 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=a1 - MO Center= -6.8D-17, -1.7D-26, -4.2D-16, r^2= 2.0D+00 + Vector 33 Occ=0.000000D+00 E= 1.318380D+00 Symmetry=b2 + MO Center= -3.0D-17, -1.2D-24, 2.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.608084 1 B pz 8 -1.296795 1 B pz - 14 -0.892862 1 B pz 17 0.262889 1 B pz + 10 1.608084 1 B py 7 -1.296795 1 B py + 13 -0.892862 1 B py 16 0.262889 1 B py Vector 34 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=a1 - MO Center= -4.1D-18, -1.9D-24, -2.1D-16, r^2= 1.4D+00 + MO Center= -1.3D-23, 2.6D-17, -8.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073978 1 B d 0 25 -0.737987 1 B d 0 - 22 -0.620061 1 B d 2 27 0.426077 1 B d 2 - 30 0.251316 1 B d 0 32 -0.145098 1 B d 2 + 22 0.620062 1 B d 2 27 -0.426077 1 B d 2 + 30 0.251316 1 B d 0 32 0.145098 1 B d 2 - Vector 35 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=b1 - MO Center= -1.2D-18, -2.4D-22, 9.8D-17, r^2= 1.4D+00 + Vector 35 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=b1 + MO Center= -3.2D-21, -2.8D-30, -7.3D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.240123 1 B d 1 26 -0.852154 1 B d 1 - 31 0.290195 1 B d 1 + 21 1.240130 1 B d 1 26 -0.854325 1 B d 1 + 31 0.291099 1 B d 1 - Vector 36 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=a2 - MO Center= -5.8D-17, 6.2D-17, 2.9D-15, r^2= 1.4D+00 + Vector 36 Occ=0.000000D+00 E= 1.892681D+00 Symmetry=b2 + MO Center= 1.3D-20, -1.1D-18, -2.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.240130 1 B d -2 23 -0.854325 1 B d -2 - 28 0.291099 1 B d -2 + 19 1.240123 1 B d -1 24 -0.852154 1 B d -1 + 29 0.290195 1 B d -1 Vector 37 Occ=0.000000D+00 E= 1.892829D+00 Symmetry=a1 - MO Center= 6.2D-18, -8.4D-17, -1.6D-16, r^2= 1.4D+00 + MO Center= -4.3D-17, -5.5D-18, -1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.073983 1 B d 2 27 -0.740495 1 B d 2 - 20 0.620064 1 B d 0 25 -0.427525 1 B d 0 - 32 0.252357 1 B d 2 30 0.145698 1 B d 0 + 20 -0.620065 1 B d 0 25 0.427525 1 B d 0 + 32 0.252357 1 B d 2 30 -0.145699 1 B d 0 - Vector 38 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=b2 - MO Center= -2.4D-19, 4.8D-21, -2.1D-16, r^2= 1.4D+00 + Vector 38 Occ=0.000000D+00 E= 1.892788D+00 Symmetry=a2 + MO Center= -3.4D-17, 7.9D-17, -4.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.240130 1 B d -1 24 -0.854325 1 B d -1 - 29 0.291099 1 B d -1 + 18 1.240130 1 B d -2 23 -0.854325 1 B d -2 + 28 0.291099 1 B d -2 - Vector 39 Occ=0.000000D+00 E= 2.003009D+00 Symmetry=b2 - MO Center= 6.2D-21, -4.9D-17, 1.2D-16, r^2= 1.6D+00 + Vector 39 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=b2 + MO Center= 8.2D-32, -3.2D-26, 2.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.923750 1 B f -3 35 0.715534 1 B f -1 - 40 -0.415882 1 B f -3 42 -0.322141 1 B f -1 + 33 1.131352 1 B f -3 40 -0.509272 1 B f -3 + 35 -0.292114 1 B f -1 42 0.131493 1 B f -1 - Vector 40 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=a1 - MO Center= -8.2D-18, 5.9D-24, 4.4D-16, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.003009D+00 Symmetry=b1 + MO Center= -6.4D-25, 9.2D-32, 7.9D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.923745 1 B f 2 36 0.715530 1 B f 0 - 45 -0.415819 1 B f 2 43 -0.322092 1 B f 0 + 39 0.923750 1 B f 3 37 -0.715534 1 B f 1 + 46 -0.415882 1 B f 3 44 0.322141 1 B f 1 Vector 41 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=a2 - MO Center= 2.4D-19, -9.8D-17, -2.9D-15, r^2= 1.6D+00 + MO Center= -1.4D-20, 7.6D-28, 4.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.168435 1 B f -2 41 -0.525733 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=b1 - MO Center= -3.0D-24, -3.2D-17, -1.8D-16, r^2= 1.6D+00 + Vector 42 Occ=0.000000D+00 E= 2.002604D+00 Symmetry=a1 + MO Center= 1.5D-32, 2.2D-18, 1.2D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.131352 1 B f 3 46 -0.509272 1 B f 3 - 37 0.292114 1 B f 1 44 -0.131493 1 B f 1 + 38 0.923745 1 B f 2 36 -0.715530 1 B f 0 + 45 -0.415819 1 B f 2 43 0.322092 1 B f 0 - Vector 43 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=a1 - MO Center= -1.0D-18, 4.9D-27, 2.1D-16, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=b2 + MO Center= 1.2D-32, -3.7D-26, 2.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.923699 1 B f 0 38 -0.715494 1 B f 2 - 43 -0.415311 1 B f 0 45 0.321699 1 B f 2 + 35 1.131296 1 B f -1 42 -0.508650 1 B f -1 + 33 0.292099 1 B f -3 40 -0.131333 1 B f -3 - Vector 44 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=b2 - MO Center= -6.4D-19, -6.9D-17, 2.8D-16, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 2.001392D+00 Symmetry=b1 + MO Center= -5.4D-25, -7.5D-28, 1.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.923729 1 B f -1 33 -0.715518 1 B f -3 - 42 -0.415628 1 B f -1 40 0.321944 1 B f -3 + 37 0.923729 1 B f 1 39 0.715518 1 B f 3 + 44 -0.415628 1 B f 1 46 -0.321944 1 B f 3 - Vector 45 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=b1 - MO Center= 6.3D-26, 3.8D-27, 1.9D-16, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 1.999377D+00 Symmetry=a1 + MO Center= 2.1D-33, 1.9D-17, 1.0D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.131296 1 B f 1 44 -0.508650 1 B f 1 - 39 -0.292099 1 B f 3 46 0.131333 1 B f 3 + 36 0.923699 1 B f 0 38 0.715494 1 B f 2 + 43 -0.415311 1 B f 0 45 -0.321699 1 B f 2 Vector 46 Occ=0.000000D+00 E= 2.936350D+00 Symmetry=a1 - MO Center= -4.1D-18, 1.5D-18, 8.0D-17, r^2= 2.3D+00 + MO Center= 5.9D-17, 8.8D-23, 2.8D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.632409 1 B s 3 -2.556983 1 B s @@ -1787,322 +1771,322 @@ task dft ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.017269D+00 Symmetry=a1 - MO Center= -9.4D-32, 1.9D-29, 3.2D-19, r^2= 4.0D-02 + MO Center= -1.8D-30, -2.2D-29, 5.7D-20, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981482 1 B s 3 0.034864 1 B s Vector 2 Occ=1.000000D+00 E=-7.152214D-01 Symmetry=a1 - MO Center= -5.8D-20, -1.8D-16, 1.2D-15, r^2= 1.1D+00 + MO Center= -1.9D-16, 4.1D-16, 3.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.668266 1 B s 4 0.279681 1 B s 3 0.170414 1 B s - Vector 3 Occ=0.000000D+00 E=-1.175636D-01 Symmetry=b2 - MO Center= 1.4D-17, -6.2D-16, 1.8D-16, r^2= 2.0D+00 + Vector 3 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=b2 + MO Center= 8.1D-32, -4.1D-16, -5.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.474215 1 B py 13 0.399335 1 B py - 7 0.301176 1 B py 16 0.046039 1 B py + 10 0.468035 1 B py 13 0.403420 1 B py + 7 0.299070 1 B py 16 0.055453 1 B py - Vector 4 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=a1 - MO Center= -3.8D-16, -2.4D-17, -2.2D-15, r^2= 2.1D+00 + Vector 4 Occ=0.000000D+00 E=-1.175636D-01 Symmetry=b1 + MO Center= 9.2D-16, -5.9D-17, 8.6D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.468035 1 B pz 14 0.403420 1 B pz - 8 0.299070 1 B pz 17 0.055453 1 B pz + 9 0.474215 1 B px 12 0.399335 1 B px + 6 0.301176 1 B px 15 0.046039 1 B px - Vector 5 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=b1 - MO Center= 1.2D-20, -7.5D-31, -7.7D-15, r^2= 1.9D+01 + Vector 5 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=a1 + MO Center= -1.8D-30, -7.8D-32, -5.1D-15, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.133622 1 B px 12 -0.312050 1 B px - 9 -0.148200 1 B px 6 -0.115953 1 B px + 17 1.133622 1 B pz 14 -0.312050 1 B pz + 11 -0.148200 1 B pz 8 -0.115953 1 B pz Vector 6 Occ=0.000000D+00 E= 1.950516D-02 Symmetry=a1 - MO Center= 5.5D-17, 1.5D-15, 8.4D-15, r^2= 1.1D+01 + MO Center= -6.5D-17, 2.2D-15, 5.6D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.499177 1 B s 4 -0.744799 1 B s - 2 -0.161750 1 B s 32 0.084504 1 B d 2 + 2 -0.161750 1 B s 32 -0.084504 1 B d 2 3 -0.062216 1 B s 30 0.048788 1 B d 0 - Vector 7 Occ=0.000000D+00 E= 5.185552D-02 Symmetry=b2 - MO Center= 3.5D-16, -2.4D-15, 3.3D-17, r^2= 1.9D+01 + Vector 7 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=b2 + MO Center= 1.6D-32, -2.2D-15, -8.7D-16, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.132088 1 B py 13 -0.302874 1 B py - 10 -0.145080 1 B py 7 -0.114072 1 B py + 16 1.133622 1 B py 13 -0.312050 1 B py + 10 -0.148200 1 B py 7 -0.115953 1 B py - Vector 8 Occ=0.000000D+00 E= 3.649935D-02 Symmetry=a1 - MO Center= 7.6D-31, 1.8D-29, -5.7D-15, r^2= 1.9D+01 + Vector 8 Occ=0.000000D+00 E= 5.185552D-02 Symmetry=b1 + MO Center= -3.7D-15, 1.7D-15, -1.0D-16, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.133622 1 B pz 14 -0.312050 1 B pz - 11 -0.148200 1 B pz 8 -0.115953 1 B pz + 15 1.132088 1 B px 12 -0.302874 1 B px + 9 -0.145080 1 B px 6 -0.114072 1 B px - Vector 9 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=b1 - MO Center= 1.6D-17, -6.6D-16, 2.4D-16, r^2= 2.1D+00 + Vector 9 Occ=0.000000D+00 E=-1.259176D-01 Symmetry=a1 + MO Center= -1.4D-30, 1.1D-30, -4.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.468035 1 B px 12 0.403420 1 B px - 6 0.299070 1 B px 15 0.055453 1 B px + 11 0.468035 1 B pz 14 0.403420 1 B pz + 8 0.299070 1 B pz 17 0.055453 1 B pz Vector 10 Occ=0.000000D+00 E= 1.393683D-01 Symmetry=a1 - MO Center= 6.0D-17, 1.3D-15, -1.4D-15, r^2= 8.2D+00 + MO Center= 3.3D-15, -3.7D-22, 6.3D-18, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.867122 1 B d 2 30 0.500633 1 B d 0 - 5 -0.134052 1 B s 4 0.060843 1 B s + 32 0.867122 1 B d 2 30 -0.500633 1 B d 0 + 5 0.134052 1 B s 4 -0.060843 1 B s 22 0.027112 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=b2 - MO Center= -1.7D-31, 2.4D-17, -5.4D-16, r^2= 8.2D+00 + Vector 11 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=a2 + MO Center= -6.7D-30, -1.6D-15, 7.5D-18, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.007554 1 B d -1 19 0.031631 1 B d -1 + 28 1.007554 1 B d -2 18 0.031631 1 B d -2 - Vector 12 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=a2 - MO Center= -3.6D-16, 6.6D-16, -1.6D-16, r^2= 8.2D+00 + Vector 12 Occ=0.000000D+00 E= 1.348040D-01 Symmetry=b1 + MO Center= -7.9D-32, 1.9D-32, 1.4D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.007554 1 B d -2 18 0.031631 1 B d -2 + 31 1.007554 1 B d 1 21 0.031631 1 B d 1 - Vector 13 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=b1 - MO Center= 4.9D-16, 1.6D-18, 6.6D-15, r^2= 8.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=b2 + MO Center= -1.7D-16, -2.5D-16, 2.4D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.011753 1 B d 1 21 0.032148 1 B d 1 - 26 -0.029123 1 B d 1 + 29 1.011753 1 B d -1 19 0.032148 1 B d -1 + 24 -0.029123 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.240982D-01 Symmetry=a1 - MO Center= -4.5D-17, 1.9D-18, -1.1D-16, r^2= 8.2D+00 + MO Center= -1.1D-23, 1.8D-21, -4.8D-17, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.876204 1 B d 0 32 -0.505876 1 B d 2 + 30 0.876204 1 B d 0 32 0.505876 1 B d 2 20 0.027841 1 B d 0 25 -0.025222 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 2.672886D-01 Symmetry=b2 - MO Center= -2.7D-17, 3.4D-20, 7.6D-16, r^2= 7.8D+00 + Vector 15 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=b2 + MO Center= -1.3D-16, -1.3D-21, -9.9D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.615422 1 B py 10 -0.918080 1 B py - 16 -0.699654 1 B py 7 -0.253392 1 B py + 13 1.614537 1 B py 10 -0.923969 1 B py + 16 -0.696808 1 B py 7 -0.252492 1 B py - Vector 16 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=a1 - MO Center= -1.4D-17, 8.2D-30, 1.2D-15, r^2= 7.7D+00 + Vector 16 Occ=0.000000D+00 E= 2.672886D-01 Symmetry=b1 + MO Center= -6.9D-22, 4.8D-19, 8.6D-18, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.614537 1 B pz 11 -0.923969 1 B pz - 17 -0.696808 1 B pz 8 -0.252492 1 B pz + 12 1.615422 1 B px 9 -0.918080 1 B px + 15 -0.699654 1 B px 6 -0.253392 1 B px - Vector 17 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=b1 - MO Center= -1.2D-20, 2.3D-31, 2.0D-17, r^2= 7.7D+00 + Vector 17 Occ=0.000000D+00 E= 2.562346D-01 Symmetry=a1 + MO Center= 5.1D-21, 6.5D-16, 6.0D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.614537 1 B px 9 -0.923969 1 B px - 15 -0.696808 1 B px 6 -0.252492 1 B px + 14 1.614537 1 B pz 11 -0.923969 1 B pz + 17 -0.696808 1 B pz 8 -0.252492 1 B pz Vector 18 Occ=0.000000D+00 E= 3.677760D-01 Symmetry=a1 - MO Center= -4.8D-20, 8.5D-17, -8.1D-16, r^2= 6.1D+00 + MO Center= -3.0D-17, 9.0D-24, -7.1D-16, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.901443 1 B s 2 -1.553674 1 B s 5 -1.337497 1 B s 1 -0.508643 1 B s - 3 -0.395008 1 B s 27 0.030882 1 B d 2 + 3 -0.395008 1 B s 27 -0.030882 1 B d 2 - Vector 19 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=a1 - MO Center= -1.8D-18, 1.2D-24, -2.1D-16, r^2= 4.0D+00 + Vector 19 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=b2 + MO Center= 6.4D-16, -2.9D-23, 1.1D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.828247 1 B f 2 43 0.641557 1 B f 0 - 38 -0.077621 1 B f 2 36 -0.060125 1 B f 0 + 40 1.014391 1 B f -3 42 -0.261915 1 B f -1 + 33 -0.095066 1 B f -3 - Vector 20 Occ=0.000000D+00 E= 5.617712D-01 Symmetry=b2 - MO Center= -1.5D-15, -1.2D-25, 6.6D-16, r^2= 4.0D+00 + Vector 20 Occ=0.000000D+00 E= 5.617712D-01 Symmetry=b1 + MO Center= 1.3D-23, 5.5D-16, -1.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.828135 1 B f -3 42 0.641471 1 B f -1 - 33 -0.077487 1 B f -3 35 -0.060021 1 B f -1 - 13 -0.028258 1 B py + 46 0.828135 1 B f 3 44 -0.641471 1 B f 1 + 39 -0.077487 1 B f 3 37 0.060021 1 B f 1 + 12 -0.028258 1 B px Vector 21 Occ=0.000000D+00 E= 5.255075D-01 Symmetry=a1 - MO Center= -1.8D-17, 3.0D-16, 1.9D-16, r^2= 3.9D+00 + MO Center= -2.2D-16, -6.6D-23, 1.3D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.046452 1 B d 2 25 0.604169 1 B d 0 - 32 -0.582346 1 B d 2 30 -0.336218 1 B d 0 - 4 -0.087588 1 B s 5 0.050240 1 B s - 2 0.038768 1 B s + 27 1.046452 1 B d 2 25 -0.604169 1 B d 0 + 32 -0.582346 1 B d 2 30 0.336218 1 B d 0 + 4 0.087588 1 B s 5 -0.050240 1 B s + 2 -0.038768 1 B s - Vector 22 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=b2 - MO Center= -4.8D-30, -1.2D-24, -2.3D-15, r^2= 3.8D+00 + Vector 22 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=a2 + MO Center= -5.6D-16, -6.2D-16, 7.3D-17, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.209055 1 B d -1 29 -0.670454 1 B d -1 + 23 1.209055 1 B d -2 28 -0.670454 1 B d -2 - Vector 23 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=b1 - MO Center= 1.8D-25, -1.3D-16, -1.8D-16, r^2= 4.0D+00 + Vector 23 Occ=0.000000D+00 E= 5.605926D-01 Symmetry=a1 + MO Center= 2.5D-18, 2.4D-17, -9.5D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.014391 1 B f 3 44 0.261915 1 B f 1 - 39 -0.095066 1 B f 3 + 45 0.828247 1 B f 2 43 -0.641557 1 B f 0 + 38 -0.077621 1 B f 2 36 0.060125 1 B f 0 Vector 24 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=a2 - MO Center= -3.2D-30, -1.6D-18, 3.9D-16, r^2= 4.0D+00 + MO Center= 1.7D-16, -2.2D-29, -7.4D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.047983 1 B f -2 34 -0.098666 1 B f -2 - Vector 25 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=a1 - MO Center= -9.0D-17, -1.7D-34, -2.6D-16, r^2= 4.1D+00 + Vector 25 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=b1 + MO Center= 1.5D-23, -9.5D-31, 2.7D-16, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.828766 1 B f 0 45 -0.641960 1 B f 2 - 36 -0.078586 1 B f 0 38 0.060873 1 B f 2 + 44 0.828504 1 B f 1 46 0.641756 1 B f 3 + 37 -0.078002 1 B f 1 39 -0.060420 1 B f 3 - Vector 26 Occ=0.000000D+00 E= 5.571062D-01 Symmetry=b2 - MO Center= -1.5D-31, -8.7D-25, 1.2D-15, r^2= 4.0D+00 + Vector 26 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=b2 + MO Center= -2.2D-27, -2.0D-24, 1.4D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.828504 1 B f -1 40 -0.641756 1 B f -3 - 35 -0.078002 1 B f -1 33 0.060420 1 B f -3 + 42 1.015027 1 B f -1 40 0.262079 1 B f -3 + 35 -0.096248 1 B f -1 - Vector 27 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=b1 - MO Center= -7.2D-25, 7.1D-25, -4.4D-15, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 5.514254D-01 Symmetry=a1 + MO Center= -6.0D-27, 1.2D-16, -1.2D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.015027 1 B f 1 46 -0.262079 1 B f 3 - 37 -0.096248 1 B f 1 + 43 0.828766 1 B f 0 45 0.641960 1 B f 2 + 36 -0.078586 1 B f 0 38 -0.060873 1 B f 2 - Vector 28 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=a2 - MO Center= 1.4D-15, -8.7D-18, -1.9D-16, r^2= 3.8D+00 + Vector 28 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=b2 + MO Center= -5.8D-19, -1.5D-18, -1.3D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.209055 1 B d -2 28 -0.670454 1 B d -2 + 24 1.209430 1 B d -1 29 -0.664444 1 B d -1 - Vector 29 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=b1 - MO Center= -2.3D-18, 2.0D-20, 5.3D-15, r^2= 3.8D+00 + Vector 29 Occ=0.000000D+00 E= 5.231637D-01 Symmetry=b1 + MO Center= -2.4D-18, 1.2D-30, 5.9D-18, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.209430 1 B d 1 31 -0.664444 1 B d 1 + 26 1.209055 1 B d 1 31 -0.670454 1 B d 1 Vector 30 Occ=0.000000D+00 E= 5.166716D-01 Symmetry=a1 - MO Center= -6.0D-17, -1.8D-19, 5.1D-16, r^2= 3.8D+00 + MO Center= -1.3D-25, 4.5D-23, -2.7D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.047397 1 B d 0 27 -0.604715 1 B d 2 - 30 -0.575426 1 B d 0 32 0.332222 1 B d 2 + 25 1.047397 1 B d 0 27 0.604715 1 B d 2 + 30 -0.575426 1 B d 0 32 -0.332222 1 B d 2 - Vector 31 Occ=0.000000D+00 E= 1.326170D+00 Symmetry=b2 - MO Center= 1.7D-21, -1.9D-19, 2.7D-16, r^2= 2.0D+00 + Vector 31 Occ=0.000000D+00 E= 1.326170D+00 Symmetry=b1 + MO Center= -5.9D-23, -1.9D-19, -2.1D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.609739 1 B py 7 -1.296451 1 B py - 13 -0.896556 1 B py 16 0.263526 1 B py + 9 1.609739 1 B px 6 -1.296451 1 B px + 12 -0.896556 1 B px 15 0.263526 1 B px - Vector 32 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=a1 - MO Center= -6.4D-19, -9.3D-25, -2.7D-16, r^2= 2.0D+00 + Vector 32 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=b2 + MO Center= -6.6D-18, 7.8D-25, -6.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.607915 1 B pz 8 -1.296950 1 B pz - 14 -0.893340 1 B pz 17 0.262696 1 B pz + 10 1.607915 1 B py 7 -1.296950 1 B py + 13 -0.893340 1 B py 16 0.262696 1 B py - Vector 33 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=b1 - MO Center= 1.8D-25, -6.3D-20, -3.1D-17, r^2= 2.0D+00 + Vector 33 Occ=0.000000D+00 E= 1.319620D+00 Symmetry=a1 + MO Center= -8.0D-27, 1.3D-18, 2.5D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.607915 1 B px 6 -1.296950 1 B px - 12 -0.893340 1 B px 15 0.262696 1 B px + 11 1.607915 1 B pz 8 -1.296950 1 B pz + 14 -0.893340 1 B pz 17 0.262696 1 B pz Vector 34 Occ=0.000000D+00 E= 1.900201D+00 Symmetry=a1 - MO Center= -7.7D-19, 4.4D-18, 1.6D-16, r^2= 1.4D+00 + MO Center= 9.8D-18, -2.0D-25, 6.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.073998 1 B d 2 27 -0.738781 1 B d 2 - 20 0.620073 1 B d 0 25 -0.426535 1 B d 0 - 32 0.252380 1 B d 2 30 0.145712 1 B d 0 + 20 -0.620073 1 B d 0 25 0.426535 1 B d 0 + 32 0.252380 1 B d 2 30 -0.145712 1 B d 0 - Vector 35 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=b2 - MO Center= -6.0D-33, 9.3D-25, -3.1D-16, r^2= 1.4D+00 + Vector 35 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=a2 + MO Center= 5.7D-17, 3.7D-18, 7.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.240147 1 B d -1 24 -0.852812 1 B d -1 - 29 0.291154 1 B d -1 + 18 1.240147 1 B d -2 23 -0.852812 1 B d -2 + 28 0.291154 1 B d -2 - Vector 36 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=b1 - MO Center= 2.0D-17, 7.5D-24, 5.1D-16, r^2= 1.4D+00 + Vector 36 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=b2 + MO Center= -4.7D-21, -5.6D-16, 4.5D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.240129 1 B d 1 26 -0.852051 1 B d 1 - 31 0.290367 1 B d 1 + 19 1.240129 1 B d -1 24 -0.852051 1 B d -1 + 29 0.290367 1 B d -1 - Vector 37 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=a2 - MO Center= 6.2D-17, 1.4D-16, 1.4D-16, r^2= 1.4D+00 + Vector 37 Occ=0.000000D+00 E= 1.898524D+00 Symmetry=b1 + MO Center= -3.0D-20, -4.7D-31, 9.8D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.240147 1 B d -2 23 -0.852812 1 B d -2 - 28 0.291154 1 B d -2 + 21 1.240147 1 B d 1 26 -0.852812 1 B d 1 + 31 0.291154 1 B d 1 Vector 38 Occ=0.000000D+00 E= 1.893547D+00 Symmetry=a1 - MO Center= -7.3D-18, -1.6D-25, 6.5D-17, r^2= 1.4D+00 + MO Center= 9.9D-27, 1.8D-24, 7.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073984 1 B d 0 25 -0.737898 1 B d 0 - 22 -0.620065 1 B d 2 27 0.426026 1 B d 2 - 30 0.251465 1 B d 0 32 -0.145184 1 B d 2 + 22 0.620065 1 B d 2 27 -0.426026 1 B d 2 + 30 0.251465 1 B d 0 32 0.145184 1 B d 2 - Vector 39 Occ=0.000000D+00 E= 2.006486D+00 Symmetry=b2 - MO Center= 2.6D-31, -2.2D-18, 5.1D-17, r^2= 1.6D+00 + Vector 39 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=b2 + MO Center= -9.0D-33, -9.7D-27, -3.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.923791 1 B f -3 35 0.715565 1 B f -1 - 40 -0.416348 1 B f -3 42 -0.322501 1 B f -1 + 33 1.131398 1 B f -3 40 -0.509790 1 B f -3 + 35 -0.292126 1 B f -1 42 0.131627 1 B f -1 - Vector 40 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=a1 - MO Center= 1.2D-18, -4.0D-29, -2.8D-16, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.006486D+00 Symmetry=b1 + MO Center= 7.8D-26, -2.7D-32, -3.2D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.923783 1 B f 2 36 0.715559 1 B f 0 - 45 -0.416242 1 B f 2 43 -0.322419 1 B f 0 + 39 0.923791 1 B f 3 37 -0.715565 1 B f 1 + 46 -0.416348 1 B f 3 44 0.322501 1 B f 1 - Vector 41 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=a2 - MO Center= 1.9D-28, -2.0D-20, -1.7D-16, r^2= 1.6D+00 + Vector 41 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=a1 + MO Center= 8.1D-33, 2.1D-18, -8.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.168471 1 B f -2 41 -0.526108 1 B f -2 + 38 0.923783 1 B f 2 36 -0.715559 1 B f 0 + 45 -0.416242 1 B f 2 43 0.322419 1 B f 0 - Vector 42 Occ=0.000000D+00 E= 2.005720D+00 Symmetry=b1 - MO Center= 4.5D-26, 4.4D-30, -2.1D-17, r^2= 1.6D+00 + Vector 42 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=a2 + MO Center= 5.8D-19, 1.7D-29, -7.8D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.131398 1 B f 3 46 -0.509790 1 B f 3 - 37 0.292126 1 B f 1 44 -0.131627 1 B f 1 + 34 1.168471 1 B f -2 41 -0.526108 1 B f -2 - Vector 43 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=b2 - MO Center= -1.9D-28, -1.7D-18, 2.0D-17, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 2.003426D+00 Symmetry=b1 + MO Center= -2.0D-24, -1.7D-29, -6.3D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.923757 1 B f -1 33 -0.715539 1 B f -3 - 42 -0.415925 1 B f -1 40 0.322174 1 B f -3 + 37 0.923757 1 B f 1 39 0.715539 1 B f 3 + 44 -0.415925 1 B f 1 46 -0.322174 1 B f 3 - Vector 44 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=a1 - MO Center= -3.1D-17, 6.5D-33, -3.8D-16, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=b2 + MO Center= 2.7D-33, 2.4D-27, -5.8D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.923708 1 B f 0 38 -0.715501 1 B f 2 - 43 -0.415401 1 B f 0 45 0.321768 1 B f 2 + 35 1.131306 1 B f -1 42 -0.508760 1 B f -1 + 33 0.292102 1 B f -3 40 -0.131361 1 B f -3 - Vector 45 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=b1 - MO Center= 3.9D-26, 5.6D-29, -3.0D-16, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 1.999622D+00 Symmetry=a1 + MO Center= 6.9D-34, 1.5D-17, -8.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.131306 1 B f 1 44 -0.508760 1 B f 1 - 39 -0.292102 1 B f 3 46 0.131361 1 B f 3 + 36 0.923708 1 B f 0 38 0.715501 1 B f 2 + 43 -0.415401 1 B f 0 45 -0.321768 1 B f 2 Vector 46 Occ=0.000000D+00 E= 2.939784D+00 Symmetry=a1 - MO Center= -7.4D-23, -3.2D-19, -3.8D-17, r^2= 2.3D+00 + MO Center= 2.4D-18, -4.1D-26, -1.7D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.632330 1 B s 3 -2.557023 1 B s @@ -2115,27 +2099,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 7 4 3 5 6 9 8 10 + beta 1 2 8 3 4 5 6 9 7 10 overlap 1.000 1.000 0.997 1.000 0.999 1.000 0.988 1.000 1.000 0.988 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 17 15 16 18 30 28 + beta 11 12 13 14 17 16 15 18 30 29 overlap 1.000 1.000 1.000 1.000 1.000 0.997 1.000 0.999 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 29 19 20 21 22 24 23 25 26 27 + beta 28 20 19 21 22 23 24 25 26 27 overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 33 31 32 38 36 37 34 35 39 40 + beta 33 31 32 38 37 36 34 35 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 41 42 44 43 45 46 + beta 42 41 44 43 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -2144,7 +2128,10 @@ task dft = 0.7501 (Exact = 0.7500) - Task times cpu: 1.0s wall: 1.0s + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.8s wall: 0.8s NWChem Input Module @@ -2239,9 +2226,9 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b2 - 6 b1 7 a1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a2 + 1 a1 2 a1 3 b1 4 b2 5 b1 + 6 a1 7 a1 8 a1 9 b2 10 a1 + 11 a2 12 b1 13 b2 Symmetry analysis of molecular orbitals - initial beta @@ -2253,60 +2240,72 @@ task dft Orbital symmetries: - 1 a1 2 a1 3 b2 4 a1 5 b1 - 6 a1 7 b2 8 a1 9 b1 10 a1 - 11 b2 12 a2 13 b1 + 1 a1 2 a1 3 b2 4 b1 5 a1 + 6 a1 7 b2 8 b1 9 a1 10 a1 + 11 a2 12 b1 13 b2 + + Time after variat. SCF: 1.5 + Time prior to 1st pass: 1.5 + + Integral file = ./dft_boron_imom.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 252999 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 - Time after variat. SCF: 1.7 - Time prior to 1st pass: 1.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212440 - Stack Space remaining (MW): 26.21 26213916 + Heap Space remaining (MW): 25.82 25819204 + Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -24.3645959238 -2.44D+01 3.14D-02 5.14D-02 1.7 2.26D-03 1.12D-02 - d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 1.8 + d= 0,ls=0.0,diis 2 -24.5106980748 -1.46D-01 5.46D-03 1.31D-02 1.7 1.49D-03 5.43D-03 - d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 2.89D-03 1.93D-03 1.9 + d= 0,ls=0.0,diis 3 -24.5290957009 -1.84D-02 2.89D-03 1.93D-03 1.7 9.02D-04 7.40D-04 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -24.5321413046 -3.05D-03 2.16D-04 5.30D-05 1.9 - 1.14D-04 1.19D-05 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging + d= 0,ls=0.0,diis 4 -24.5321413046 -3.05D-03 2.16D-04 5.30D-05 1.8 + 1.14D-04 1.19D-05 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 5 -24.5321707359 -2.94D-05 4.08D-05 7.49D-07 2.0 + d= 0,ls=0.0,diis 5 -24.5321707359 -2.94D-05 4.08D-05 7.49D-07 1.8 1.41D-05 2.78D-07 + d= 0,ls=0.0,diis 6 -24.5321714785 -7.43D-07 8.23D-06 3.33D-08 1.8 + 6.43D-06 2.07D-08 + d= 0,ls=0.0,diis 7 -24.5321715262 -4.78D-08 2.17D-06 1.06D-09 1.9 + 2.80D-06 3.74D-09 + d= 0,ls=0.0,diis 8 -24.5321715309 -4.68D-09 7.35D-07 2.01D-10 1.9 + 3.56D-07 3.28D-11 + d= 0,ls=0.0,diis 9 -24.5321715313 -4.21D-10 1.51D-07 1.04D-11 1.9 + 1.22D-07 5.72D-12 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 6 -24.5321714785 -7.43D-07 8.23D-06 3.33D-08 2.0 - 6.43D-06 2.07D-08 + d= 0,ls=0.0,diis 10 -24.5321715313 -1.59D-11 2.14D-08 1.34D-13 2.0 + 1.39D-08 2.97D-14 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 7 -24.5321715262 -4.78D-08 2.17D-06 1.06D-09 2.1 - 2.80D-06 3.74D-09 - d= 0,ls=0.0,diis 8 -24.5321715309 -4.68D-09 7.35D-07 2.01D-10 2.2 - 3.56D-07 3.28D-11 - d= 0,ls=0.0,diis 9 -24.5321715313 -4.21D-10 1.51D-07 1.04D-11 2.2 - 1.22D-07 5.72D-12 - d= 0,ls=0.0,diis 10 -24.5321715313 -1.59D-11 2.14D-08 1.34D-13 2.3 - 1.39D-08 2.97D-14 - d= 0,ls=0.0,diis 11 -24.5321715313 -2.59D-13 2.06D-09 1.64D-15 2.4 + d= 0,ls=0.0,diis 11 -24.5321715313 -2.49D-13 2.06D-09 1.64D-15 2.0 7.11D-10 9.45D-16 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. @@ -2317,19 +2316,23 @@ task dft !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 12 -24.5321715313 2.49D-14 2.34D-10 2.93D-17 2.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 12 -24.5321715313 7.11D-15 2.34D-10 2.93D-17 2.1 1.59D-10 1.05D-17 - Total DFT energy = -24.532171531339 - One electron energy = -32.365460681206 - Coulomb energy = 11.602152590131 - Exchange-Corr. energy = -3.768863440264 + Total DFT energy = -24.532171531338 + One electron energy = -32.365460681211 + Coulomb energy = 11.602152590136 + Exchange-Corr. energy = -3.768863440263 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.7s + Total iterative time = 0.5s @@ -2340,342 +2343,342 @@ task dft -------- -------- -------- a1 2.0 2.0 a2 0.0 0.0 - b1 0.0 0.0 - b2 1.0 0.0 + b1 1.0 0.0 + b2 0.0 0.0 DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-7.701723D+00 Symmetry=a1 - MO Center= -4.6D-32, -1.8D-29, -8.3D-20, r^2= 4.0D-02 + MO Center= 1.6D-28, -7.7D-30, 1.9D-18, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.979333 1 B s 3 0.038646 1 B s Vector 2 Occ=1.000000D+00 E=-5.454003D-01 Symmetry=a1 - MO Center= 4.4D-20, 8.0D-16, 1.4D-16, r^2= 1.3D+00 + MO Center= 1.7D-15, 2.0D-16, -2.5D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.589308 1 B s 4 0.386869 1 B s - 3 0.124327 1 B s 27 -0.031719 1 B d 2 + 3 0.124327 1 B s 27 0.031719 1 B d 2 - Vector 3 Occ=1.000000D+00 E=-3.184855D-01 Symmetry=b2 - MO Center= 4.8D-18, -9.6D-16, -7.5D-17, r^2= 1.7D+00 + Vector 3 Occ=1.000000D+00 E=-3.184855D-01 Symmetry=b1 + MO Center= -1.7D-15, -5.6D-17, 1.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.513726 1 B py 7 0.338623 1 B py - 13 0.335611 1 B py + 9 0.513726 1 B px 6 0.338623 1 B px + 12 0.335611 1 B px - Vector 4 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=a1 - MO Center= -1.4D-31, 4.9D-31, -1.9D-15, r^2= 1.0D+01 + Vector 4 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=b2 + MO Center= 5.3D-18, -1.3D-16, -6.3D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.716141 1 B pz 11 0.234280 1 B pz - 14 0.198773 1 B pz 8 0.138296 1 B pz + 16 0.716141 1 B py 10 0.234280 1 B py + 13 0.198773 1 B py 7 0.138296 1 B py - Vector 5 Occ=0.000000D+00 E= 5.910930D-02 Symmetry=b2 - MO Center= -6.3D-16, 7.1D-16, 2.3D-15, r^2= 2.0D+01 + Vector 5 Occ=0.000000D+00 E= 5.910930D-02 Symmetry=b1 + MO Center= -3.9D-14, 3.8D-17, 7.7D-16, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.182621 1 B py 13 -0.401264 1 B py - 7 -0.082582 1 B py 10 -0.041432 1 B py + 15 1.182621 1 B px 12 -0.401264 1 B px + 6 -0.082582 1 B px 9 -0.041432 1 B px - Vector 6 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=b1 - MO Center= -2.9D-20, 8.1D-31, 2.4D-16, r^2= 1.3D+01 + Vector 6 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=a1 + MO Center= -1.0D-16, 9.4D-15, -4.1D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.990779 1 B px 12 -0.835557 1 B px - 6 -0.203816 1 B px 9 -0.199707 1 B px + 17 0.990779 1 B pz 14 -0.835557 1 B pz + 8 -0.203816 1 B pz 11 -0.199707 1 B pz Vector 7 Occ=0.000000D+00 E= 6.568752D-02 Symmetry=a1 - MO Center= 1.2D-15, -1.2D-15, 1.4D-15, r^2= 1.2D+01 + MO Center= 3.9D-14, 5.3D-16, -3.4D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.638221 1 B s 4 -1.068182 1 B s 1 0.061030 1 B s 3 -0.031505 1 B s - 2 -0.027670 1 B s 32 0.027283 1 B d 2 + 2 -0.027670 1 B s 32 -0.027283 1 B d 2 - Vector 8 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=b1 - MO Center= -1.2D-15, 2.2D-30, -1.2D-16, r^2= 1.0D+01 + Vector 8 Occ=0.000000D+00 E= 2.484371D-02 Symmetry=a1 + MO Center= -2.8D-18, 3.5D-17, 1.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.716141 1 B px 9 0.234280 1 B px - 12 0.198773 1 B px 6 0.138296 1 B px + 17 0.716141 1 B pz 11 0.234280 1 B pz + 14 0.198773 1 B pz 8 0.138296 1 B pz - Vector 9 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=a1 - MO Center= -6.0D-32, 2.1D-31, -3.8D-17, r^2= 1.3D+01 + Vector 9 Occ=0.000000D+00 E= 8.848983D-02 Symmetry=b2 + MO Center= -8.4D-17, -5.7D-16, -8.7D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.990779 1 B pz 14 -0.835557 1 B pz - 8 -0.203816 1 B pz 11 -0.199707 1 B pz + 16 0.990779 1 B py 13 -0.835557 1 B py + 7 -0.203816 1 B py 10 -0.199707 1 B py Vector 10 Occ=0.000000D+00 E= 1.897725D-01 Symmetry=a1 - MO Center= -1.8D-21, 5.9D-16, 1.1D-16, r^2= 8.5D+00 + MO Center= -5.9D-16, 8.5D-17, -1.4D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.909151 1 B d 2 30 0.524899 1 B d 0 - 27 -0.090981 1 B d 2 4 0.055287 1 B s - 5 -0.053980 1 B s 25 -0.052528 1 B d 0 + 32 0.909151 1 B d 2 30 -0.524899 1 B d 0 + 27 -0.090981 1 B d 2 4 -0.055287 1 B s + 5 0.053980 1 B s 25 0.052528 1 B d 0 22 0.034316 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=b2 - MO Center= 1.0D-18, -2.7D-18, -2.8D-15, r^2= 8.6D+00 + Vector 11 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=a2 + MO Center= 4.3D-17, 1.8D-17, 1.8D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.052846 1 B d -1 24 -0.109196 1 B d -1 - 19 0.039237 1 B d -1 + 28 1.052846 1 B d -2 23 -0.109196 1 B d -2 + 18 0.039237 1 B d -2 - Vector 12 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=b1 - MO Center= 1.8D-16, 1.6D-16, -1.3D-15, r^2= 8.6D+00 + Vector 12 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=b1 + MO Center= 9.5D-17, 2.5D-31, 5.5D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.061963 1 B d 1 26 -0.127070 1 B d 1 - 21 0.036118 1 B d 1 + 31 1.052846 1 B d 1 26 -0.109196 1 B d 1 + 21 0.039237 1 B d 1 - Vector 13 Occ=0.000000D+00 E= 1.890542D-01 Symmetry=a2 - MO Center= -1.4D-17, 2.9D-18, -1.1D-16, r^2= 8.6D+00 + Vector 13 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=b2 + MO Center= 6.8D-17, -1.4D-14, 1.5D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.052846 1 B d -2 23 -0.109196 1 B d -2 - 18 0.039237 1 B d -2 + 29 1.061963 1 B d -1 24 -0.127070 1 B d -1 + 19 0.036118 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.881626D-01 Symmetry=a1 - MO Center= 3.1D-19, -2.5D-18, 4.1D-17, r^2= 8.6D+00 + MO Center= 5.0D-19, -8.9D-18, 7.3D-17, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.919687 1 B d 0 32 -0.530982 1 B d 2 - 25 -0.110046 1 B d 0 27 0.063535 1 B d 2 + 30 0.919687 1 B d 0 32 0.530982 1 B d 2 + 25 -0.110046 1 B d 0 27 -0.063535 1 B d 2 20 0.031279 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=b1 - MO Center= -3.2D-19, 8.9D-19, 4.4D-16, r^2= 5.6D+00 + Vector 15 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=a1 + MO Center= 3.5D-20, 4.1D-15, -1.5D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.498724 1 B px 9 -1.084730 1 B px - 15 -0.540310 1 B px 6 -0.249476 1 B px + 14 1.498724 1 B pz 11 -1.084730 1 B pz + 17 -0.540310 1 B pz 8 -0.249476 1 B pz - Vector 16 Occ=0.000000D+00 E= 3.451688D-01 Symmetry=b2 - MO Center= 3.5D-18, 1.6D-21, 6.3D-16, r^2= 7.1D+00 + Vector 16 Occ=0.000000D+00 E= 3.451688D-01 Symmetry=b1 + MO Center= -2.0D-20, -2.0D-16, -6.5D-16, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.629685 1 B py 10 -0.927630 1 B py - 16 -0.619253 1 B py 7 -0.215062 1 B py + 12 1.629685 1 B px 9 -0.927630 1 B px + 15 -0.619253 1 B px 6 -0.215062 1 B px - Vector 17 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=a1 - MO Center= -9.0D-17, 2.5D-18, 2.4D-18, r^2= 5.6D+00 + Vector 17 Occ=0.000000D+00 E= 3.910323D-01 Symmetry=b2 + MO Center= -2.2D-16, -8.6D-20, 6.5D-16, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.498724 1 B pz 11 -1.084730 1 B pz - 17 -0.540310 1 B pz 8 -0.249476 1 B pz + 13 1.498724 1 B py 10 -1.084730 1 B py + 16 -0.540310 1 B py 7 -0.249476 1 B py Vector 18 Occ=0.000000D+00 E= 5.060987D-01 Symmetry=a1 - MO Center= 2.8D-24, 3.4D-16, 8.1D-17, r^2= 5.2D+00 + MO Center= -4.6D-16, 1.4D-17, -7.8D-16, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.834762 1 B s 2 -1.679498 1 B s 5 -1.187030 1 B s 1 -0.558989 1 B s - 3 -0.352178 1 B s 27 0.051220 1 B d 2 - 25 0.029572 1 B d 0 32 -0.028475 1 B d 2 + 3 -0.352178 1 B s 27 -0.051220 1 B d 2 + 25 0.029572 1 B d 0 32 0.028475 1 B d 2 Vector 19 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=a1 - MO Center= 9.2D-21, 3.2D-18, 7.9D-15, r^2= 3.4D+00 + MO Center= -7.4D-23, -6.3D-17, -5.7D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.062513 1 B d 0 27 -0.613442 1 B d 2 - 30 -0.511045 1 B d 0 32 0.295052 1 B d 2 + 25 1.062513 1 B d 0 27 0.613442 1 B d 2 + 30 -0.511045 1 B d 0 32 -0.295052 1 B d 2 20 -0.036890 1 B d 0 - Vector 20 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=a2 - MO Center= 6.3D-16, -7.5D-19, 2.8D-15, r^2= 3.5D+00 + Vector 20 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=b1 + MO Center= 8.0D-18, 1.4D-31, 9.1D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.219192 1 B d -2 28 -0.604495 1 B d -2 - 18 -0.028703 1 B d -2 + 26 1.219192 1 B d 1 31 -0.604495 1 B d 1 + 21 -0.028703 1 B d 1 - Vector 21 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=b1 - MO Center= 1.1D-13, -6.8D-15, -2.2D-13, r^2= 3.4D+00 + Vector 21 Occ=0.000000D+00 E= 6.672747D-01 Symmetry=b2 + MO Center= -6.3D-15, -5.5D-16, -7.9D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.226884 1 B d 1 31 -0.590104 1 B d 1 - 21 -0.042597 1 B d 1 + 24 1.226884 1 B d -1 29 -0.590104 1 B d -1 + 19 -0.042597 1 B d -1 - Vector 22 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=a1 - MO Center= 2.9D-18, 1.1D-19, 6.0D-17, r^2= 4.1D+00 + Vector 22 Occ=0.000000D+00 E= 6.774862D-01 Symmetry=b1 + MO Center= -2.4D-20, -2.1D-15, -2.1D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.834924 1 B f 2 43 0.646730 1 B f 0 - 38 -0.092799 1 B f 2 36 -0.071882 1 B f 0 - 14 -0.027479 1 B pz + 46 0.834800 1 B f 3 44 -0.646633 1 B f 1 + 39 -0.092526 1 B f 3 37 0.071670 1 B f 1 + 12 -0.028914 1 B px - Vector 23 Occ=0.000000D+00 E= 6.774862D-01 Symmetry=b2 - MO Center= 6.4D-18, 3.0D-25, 1.3D-15, r^2= 4.1D+00 + Vector 23 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=b2 + MO Center= -6.6D-15, 6.5D-26, -1.4D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.834800 1 B f -3 42 0.646633 1 B f -1 - 33 -0.092526 1 B f -3 35 -0.071670 1 B f -1 - 13 -0.028914 1 B py + 40 1.022569 1 B f -3 42 -0.264026 1 B f -1 + 33 -0.113655 1 B f -3 35 0.029346 1 B f -1 + 13 0.027479 1 B py Vector 24 Occ=0.000000D+00 E= 6.528486D-01 Symmetry=a1 - MO Center= 3.3D-23, -2.3D-16, 8.6D-17, r^2= 3.5D+00 + MO Center= 1.4D-16, -6.0D-18, 1.6D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.051889 1 B d 2 25 0.607308 1 B d 0 - 32 -0.526050 1 B d 2 30 -0.303715 1 B d 0 - 4 -0.123298 1 B s 2 0.111205 1 B s - 5 0.056958 1 B s 1 0.030672 1 B s + 27 1.051889 1 B d 2 25 -0.607308 1 B d 0 + 32 -0.526050 1 B d 2 30 0.303715 1 B d 0 + 4 0.123298 1 B s 2 -0.111205 1 B s + 5 -0.056958 1 B s 1 -0.030672 1 B s - Vector 25 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=b2 - MO Center= -5.2D-29, 5.7D-25, -1.8D-15, r^2= 3.5D+00 + Vector 25 Occ=0.000000D+00 E= 6.553946D-01 Symmetry=a2 + MO Center= 6.6D-15, 2.3D-15, 6.8D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.219192 1 B d -1 29 -0.604495 1 B d -1 - 19 -0.028703 1 B d -1 + 23 1.219192 1 B d -2 28 -0.604495 1 B d -2 + 18 -0.028703 1 B d -2 - Vector 26 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=a2 - MO Center= 2.3D-18, 6.6D-15, -2.9D-15, r^2= 4.1D+00 + Vector 26 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=a1 + MO Center= -2.0D-22, 1.7D-17, -2.4D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.056728 1 B f -2 34 -0.118407 1 B f -2 + 45 0.834924 1 B f 2 43 -0.646730 1 B f 0 + 38 -0.092799 1 B f 2 36 0.071882 1 B f 0 + 14 0.027479 1 B pz - Vector 27 Occ=0.000000D+00 E= 6.762716D-01 Symmetry=b1 - MO Center= -3.9D-25, -9.4D-18, -1.7D-15, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=a2 + MO Center= 6.2D-15, -4.8D-19, -7.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.022569 1 B f 3 44 0.264026 1 B f 1 - 39 -0.113655 1 B f 3 37 -0.029346 1 B f 1 - 12 0.027479 1 B px + 41 1.056728 1 B f -2 34 -0.118407 1 B f -2 - Vector 28 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=a1 - MO Center= -1.1D-13, 2.7D-27, -7.9D-15, r^2= 4.1D+00 + Vector 28 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=b1 + MO Center= -5.0D-19, -3.6D-19, -8.0D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.835924 1 B f 0 45 -0.647504 1 B f 2 - 36 -0.094774 1 B f 0 38 0.073412 1 B f 2 + 44 0.835417 1 B f 1 46 0.647111 1 B f 3 + 37 -0.093609 1 B f 1 39 -0.072509 1 B f 3 - Vector 29 Occ=0.000000D+00 E= 6.725525D-01 Symmetry=b2 - MO Center= -4.0D-18, 2.3D-22, 3.9D-16, r^2= 4.1D+00 + Vector 29 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=b2 + MO Center= 3.5D-26, -1.8D-24, 8.0D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.835417 1 B f -1 40 -0.647111 1 B f -3 - 35 -0.093609 1 B f -1 33 0.072509 1 B f -3 + 42 1.023794 1 B f -1 40 0.264342 1 B f -3 + 35 -0.116074 1 B f -1 33 -0.029970 1 B f -3 - Vector 30 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=b1 - MO Center= 1.3D-22, 6.1D-28, 2.2D-13, r^2= 4.1D+00 + Vector 30 Occ=0.000000D+00 E= 6.663422D-01 Symmetry=a1 + MO Center= -2.5D-32, 4.5D-16, 5.8D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.023794 1 B f 1 46 -0.264342 1 B f 3 - 37 -0.116074 1 B f 1 39 0.029970 1 B f 3 + 43 0.835924 1 B f 0 45 0.647504 1 B f 2 + 36 -0.094774 1 B f 0 38 -0.073412 1 B f 2 - Vector 31 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=b1 - MO Center= -3.9D-28, 9.2D-18, -1.7D-16, r^2= 1.8D+00 + Vector 31 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=a1 + MO Center= 1.5D-25, -4.3D-19, 3.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.551854 1 B px 6 -1.313673 1 B px - 12 -0.825082 1 B px 15 0.237142 1 B px + 11 1.551854 1 B pz 8 -1.313673 1 B pz + 14 -0.825082 1 B pz 17 0.237142 1 B pz - Vector 32 Occ=0.000000D+00 E= 1.523051D+00 Symmetry=b2 - MO Center= -9.3D-21, 3.2D-20, 4.1D-17, r^2= 1.9D+00 + Vector 32 Occ=0.000000D+00 E= 1.523051D+00 Symmetry=b1 + MO Center= -3.6D-21, 2.5D-18, -3.0D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.597984 1 B py 7 -1.296484 1 B py - 13 -0.857301 1 B py 16 0.245919 1 B py + 9 1.597984 1 B px 6 -1.296484 1 B px + 12 -0.857301 1 B px 15 0.245919 1 B px - Vector 33 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=a1 - MO Center= -4.4D-18, 1.6D-19, 1.5D-16, r^2= 1.8D+00 + Vector 33 Occ=0.000000D+00 E= 1.550615D+00 Symmetry=b2 + MO Center= -2.1D-17, 1.9D-19, -1.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.551854 1 B pz 8 -1.313673 1 B pz - 14 -0.825082 1 B pz 17 0.237142 1 B pz + 10 1.551854 1 B py 7 -1.313673 1 B py + 13 -0.825082 1 B py 16 0.237142 1 B py Vector 34 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=a1 - MO Center= 3.6D-24, -1.8D-24, -3.5D-17, r^2= 1.3D+00 + MO Center= 7.1D-25, -5.3D-17, 6.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073291 1 B d 0 25 -0.707902 1 B d 0 - 22 -0.619665 1 B d 2 27 0.408707 1 B d 2 - 30 0.234714 1 B d 0 32 -0.135512 1 B d 2 + 22 0.619665 1 B d 2 27 -0.408707 1 B d 2 + 30 0.234714 1 B d 0 32 0.135512 1 B d 2 - Vector 35 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=b1 - MO Center= 3.9D-19, -3.0D-17, -2.8D-17, r^2= 1.3D+00 + Vector 35 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=b1 + MO Center= -7.1D-20, 4.8D-19, 8.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.239330 1 B d 1 26 -0.817415 1 B d 1 - 31 0.271024 1 B d 1 + 21 1.239635 1 B d 1 26 -0.831389 1 B d 1 + 31 0.274854 1 B d 1 - Vector 36 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=a2 - MO Center= -1.0D-18, 1.9D-17, 5.1D-15, r^2= 1.3D+00 + Vector 36 Occ=0.000000D+00 E= 2.122979D+00 Symmetry=b2 + MO Center= -3.7D-17, -5.2D-18, 5.9D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 - 28 0.274854 1 B d -2 + 19 1.239330 1 B d -1 24 -0.817415 1 B d -1 + 29 0.271024 1 B d -1 Vector 37 Occ=0.000000D+00 E= 2.116922D+00 Symmetry=a1 - MO Center= -2.1D-26, -1.4D-17, -2.9D-17, r^2= 1.3D+00 + MO Center= 6.9D-18, 1.9D-19, 3.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.073468 1 B d 2 27 -0.723725 1 B d 2 - 20 0.619767 1 B d 0 25 -0.417843 1 B d 0 - 32 0.239090 1 B d 2 30 0.138039 1 B d 0 - 2 0.028789 1 B s + 20 -0.619767 1 B d 0 25 0.417843 1 B d 0 + 32 0.239090 1 B d 2 30 -0.138039 1 B d 0 + 2 -0.028789 1 B s - Vector 38 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=b2 - MO Center= -5.6D-18, -9.0D-24, -2.3D-17, r^2= 1.3D+00 + Vector 38 Occ=0.000000D+00 E= 2.118214D+00 Symmetry=a2 + MO Center= 2.6D-16, 7.1D-18, 2.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.239635 1 B d -1 24 -0.831389 1 B d -1 - 29 0.274854 1 B d -1 + 18 1.239635 1 B d -2 23 -0.831389 1 B d -2 + 28 0.274854 1 B d -2 - Vector 39 Occ=0.000000D+00 E= 2.219332D+00 Symmetry=b2 - MO Center= 1.3D-20, 1.7D-18, -5.3D-17, r^2= 1.6D+00 + Vector 39 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=b2 + MO Center= -9.8D-32, 4.5D-24, -5.0D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.922381 1 B f -3 35 0.714473 1 B f -1 - 40 -0.402782 1 B f -3 42 -0.311993 1 B f -1 + 33 1.129659 1 B f -3 40 -0.493012 1 B f -3 + 35 -0.291677 1 B f -1 42 0.127295 1 B f -1 - Vector 40 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=a1 - MO Center= 5.9D-19, -1.6D-20, -6.4D-17, r^2= 1.6D+00 + Vector 40 Occ=0.000000D+00 E= 2.219332D+00 Symmetry=b1 + MO Center= 1.6D-23, 6.6D-32, -2.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.922362 1 B f 2 36 0.714459 1 B f 0 - 45 -0.402543 1 B f 2 43 -0.311808 1 B f 0 + 39 0.922381 1 B f 3 37 -0.714473 1 B f 1 + 46 -0.402782 1 B f 3 44 0.311993 1 B f 1 Vector 41 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=a2 - MO Center= 2.3D-18, -2.3D-18, -4.9D-15, r^2= 1.6D+00 + MO Center= -1.3D-17, -1.0D-25, -3.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.166635 1 B f -2 41 -0.508314 1 B f -2 - Vector 42 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=b1 - MO Center= -7.4D-27, -2.2D-17, 8.4D-17, r^2= 1.6D+00 + Vector 42 Occ=0.000000D+00 E= 2.217452D+00 Symmetry=a1 + MO Center= 2.7D-32, 3.5D-17, -4.8D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.129659 1 B f 3 46 -0.493012 1 B f 3 - 37 0.291677 1 B f 1 44 -0.127295 1 B f 1 + 38 0.922362 1 B f 2 36 -0.714459 1 B f 0 + 45 -0.402543 1 B f 2 43 0.311808 1 B f 0 - Vector 43 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=a1 - MO Center= -8.0D-17, 1.2D-30, 2.7D-17, r^2= 1.6D+00 + Vector 43 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=b2 + MO Center= 8.0D-34, -7.6D-24, -8.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922187 1 B f 0 38 -0.714323 1 B f 2 - 43 -0.400802 1 B f 0 45 0.310460 1 B f 2 + 35 1.129444 1 B f -1 42 -0.490880 1 B f -1 + 33 0.291621 1 B f -3 40 -0.126745 1 B f -3 - Vector 44 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=b2 - MO Center= 6.9D-19, -6.7D-19, 2.9D-17, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 2.211760D+00 Symmetry=b1 + MO Center= 3.2D-23, 1.0D-25, -3.5D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.922306 1 B f -1 33 -0.714415 1 B f -3 - 42 -0.401858 1 B f -1 40 0.311278 1 B f -3 + 37 0.922306 1 B f 1 39 0.714415 1 B f 3 + 44 -0.401858 1 B f 1 46 -0.311278 1 B f 3 - Vector 45 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=b1 - MO Center= 8.2D-27, 4.8D-27, 5.7D-17, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 2.202113D+00 Symmetry=a1 + MO Center= -3.6D-32, 2.3D-16, -7.7D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.129444 1 B f 1 44 -0.490880 1 B f 1 - 39 -0.291621 1 B f 3 46 0.126745 1 B f 3 + 36 0.922187 1 B f 0 38 0.714323 1 B f 2 + 43 -0.400802 1 B f 0 45 -0.310460 1 B f 2 Vector 46 Occ=0.000000D+00 E= 3.173761D+00 Symmetry=a1 - MO Center= 2.3D-26, 6.6D-18, -2.1D-17, r^2= 2.2D+00 + MO Center= 1.5D-17, 9.4D-21, -3.0D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.591677 1 B s 3 -2.566343 1 B s @@ -2687,338 +2690,338 @@ task dft ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-7.686734D+00 Symmetry=a1 - MO Center= 3.1D-32, -1.2D-28, -1.2D-19, r^2= 4.0D-02 + MO Center= -7.9D-30, 6.0D-29, 2.3D-18, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.981117 1 B s 3 0.035536 1 B s Vector 2 Occ=1.000000D+00 E=-4.465401D-01 Symmetry=a1 - MO Center= -7.7D-17, 2.2D-16, -1.3D-16, r^2= 1.4D+00 + MO Center= -1.1D-17, -1.7D-16, 2.0D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.551304 1 B s 4 0.422056 1 B s - 3 0.114160 1 B s 27 0.026984 1 B d 2 + 3 0.114160 1 B s 27 -0.026984 1 B d 2 - Vector 3 Occ=0.000000D+00 E= 1.312373D-01 Symmetry=b2 - MO Center= 2.7D-18, 2.3D-15, -5.2D-16, r^2= 7.9D+00 + Vector 3 Occ=0.000000D+00 E= 2.922250D-02 Symmetry=b2 + MO Center= -1.7D-17, 9.9D-17, 6.4D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.995150 1 B py 16 -0.753666 1 B py - 7 0.215706 1 B py 10 0.156767 1 B py + 16 0.792294 1 B py 10 0.203349 1 B py + 13 0.144112 1 B py 7 0.116324 1 B py - Vector 4 Occ=0.000000D+00 E= 2.922249D-02 Symmetry=a1 - MO Center= 2.8D-31, -1.5D-30, -5.3D-15, r^2= 1.2D+01 + Vector 4 Occ=0.000000D+00 E= 1.312373D-01 Symmetry=b1 + MO Center= -1.2D-15, -1.6D-16, 7.3D-16, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.792294 1 B pz 11 0.203349 1 B pz - 14 0.144112 1 B pz 8 0.116324 1 B pz + 12 0.995150 1 B px 15 -0.753666 1 B px + 6 0.215706 1 B px 9 0.156767 1 B px - Vector 5 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=b1 - MO Center= 7.7D-17, -3.6D-31, 1.3D-15, r^2= 1.1D+01 + Vector 5 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=a1 + MO Center= 1.8D-16, -1.9D-15, -5.6D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.938155 1 B px 12 0.884849 1 B px - 6 0.207405 1 B px 9 0.194089 1 B px + 17 -0.938155 1 B pz 14 0.884849 1 B pz + 8 0.207405 1 B pz 11 0.194089 1 B pz Vector 6 Occ=0.000000D+00 E= 7.051304D-02 Symmetry=a1 - MO Center= 6.5D-16, -4.0D-15, 3.0D-15, r^2= 1.2D+01 + MO Center= -1.4D-15, -2.2D-16, 3.0D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.659850 1 B s 4 -1.133266 1 B s - 1 0.070028 1 B s 32 0.041225 1 B d 2 + 1 0.070028 1 B s 32 -0.041225 1 B d 2 3 -0.026424 1 B s - Vector 7 Occ=0.000000D+00 E= 4.389647D-02 Symmetry=b2 - MO Center= 3.6D-17, 3.0D-15, -5.5D-15, r^2= 1.6D+01 + Vector 7 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=b2 + MO Center= -4.9D-16, 3.2D-16, 2.2D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.989419 1 B py 10 0.134352 1 B py - 7 0.060654 1 B py 13 -0.055467 1 B py + 16 -0.938155 1 B py 13 0.884849 1 B py + 7 0.207405 1 B py 10 0.194089 1 B py - Vector 8 Occ=0.000000D+00 E= 9.599711D-02 Symmetry=a1 - MO Center= -5.4D-31, 1.3D-30, 2.2D-15, r^2= 1.1D+01 + Vector 8 Occ=0.000000D+00 E= 4.389647D-02 Symmetry=b1 + MO Center= 4.6D-15, -6.5D-16, 1.3D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.938155 1 B pz 14 0.884849 1 B pz - 8 0.207405 1 B pz 11 0.194089 1 B pz + 15 0.989419 1 B px 9 0.134352 1 B px + 6 0.060654 1 B px 12 -0.055467 1 B px - Vector 9 Occ=0.000000D+00 E= 2.922249D-02 Symmetry=b1 - MO Center= -6.5D-16, -3.6D-30, -9.9D-16, r^2= 1.2D+01 + Vector 9 Occ=0.000000D+00 E= 2.922250D-02 Symmetry=a1 + MO Center= 6.5D-18, 5.6D-18, 3.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.792294 1 B px 9 0.203349 1 B px - 12 0.144112 1 B px 6 0.116324 1 B px + 17 0.792294 1 B pz 11 0.203349 1 B pz + 14 0.144112 1 B pz 8 0.116324 1 B pz Vector 10 Occ=0.000000D+00 E= 2.003996D-01 Symmetry=a1 - MO Center= 1.3D-23, -7.8D-16, -2.0D-16, r^2= 8.7D+00 + MO Center= -2.2D-15, -1.5D-16, -6.9D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.928022 1 B d 2 30 0.535794 1 B d 0 - 27 -0.129792 1 B d 2 5 -0.087635 1 B s - 4 0.084038 1 B s 25 -0.074935 1 B d 0 - 2 -0.039183 1 B s 22 0.031757 1 B d 2 + 32 0.928022 1 B d 2 30 -0.535794 1 B d 0 + 27 -0.129792 1 B d 2 5 0.087635 1 B s + 4 -0.084038 1 B s 25 0.074935 1 B d 0 + 2 0.039183 1 B s 22 0.031757 1 B d 2 - Vector 11 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=b2 - MO Center= -1.9D-31, -1.9D-30, 5.2D-15, r^2= 8.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=a2 + MO Center= 6.1D-16, 8.0D-16, -1.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.070097 1 B d -1 24 -0.144205 1 B d -1 - 19 0.036824 1 B d -1 + 28 1.070097 1 B d -2 23 -0.144205 1 B d -2 + 18 0.036824 1 B d -2 - Vector 12 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=a2 - MO Center= -3.9D-17, 1.3D-30, 4.5D-16, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.971424D-01 Symmetry=b1 + MO Center= -1.9D-16, -7.2D-32, -4.0D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.070097 1 B d -2 23 -0.144205 1 B d -2 - 18 0.036824 1 B d -2 + 31 1.070097 1 B d 1 26 -0.144205 1 B d 1 + 21 0.036824 1 B d 1 - Vector 13 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=b1 - MO Center= 7.7D-17, 1.6D-16, -1.6D-15, r^2= 8.6D+00 + Vector 13 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=b2 + MO Center= -5.5D-17, 2.2D-15, 1.0D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.062401 1 B d 1 26 -0.127947 1 B d 1 - 21 0.035991 1 B d 1 + 29 1.062401 1 B d -1 24 -0.127947 1 B d -1 + 19 0.035991 1 B d -1 Vector 14 Occ=0.000000D+00 E= 1.883506D-01 Symmetry=a1 - MO Center= -2.1D-22, -1.6D-17, 3.3D-16, r^2= 8.6D+00 + MO Center= -5.1D-22, 5.1D-17, -6.4D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.920066 1 B d 0 32 -0.531201 1 B d 2 - 25 -0.110806 1 B d 0 27 0.063974 1 B d 2 + 30 0.920066 1 B d 0 32 0.531201 1 B d 2 + 25 -0.110806 1 B d 0 27 -0.063974 1 B d 2 20 0.031169 1 B d 0 - Vector 15 Occ=0.000000D+00 E= 4.385493D-01 Symmetry=b2 - MO Center= 1.4D-17, -1.6D-20, 5.6D-16, r^2= 4.9D+00 + Vector 15 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=b2 + MO Center= 1.1D-17, -2.8D-20, -7.2D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.419830 1 B py 10 -1.123167 1 B py - 16 -0.491987 1 B py 7 -0.259184 1 B py + 13 1.478875 1 B py 10 -1.098214 1 B py + 16 -0.528397 1 B py 7 -0.251322 1 B py - Vector 16 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=a1 - MO Center= -3.4D-17, 1.4D-31, -2.8D-16, r^2= 5.5D+00 + Vector 16 Occ=0.000000D+00 E= 4.385493D-01 Symmetry=b1 + MO Center= -2.7D-20, -8.4D-18, 7.9D-17, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.478875 1 B pz 11 -1.098214 1 B pz - 17 -0.528397 1 B pz 8 -0.251322 1 B pz + 12 1.419830 1 B px 9 -1.123167 1 B px + 15 -0.491987 1 B px 6 -0.259184 1 B px - Vector 17 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=b1 - MO Center= 1.9D-22, -1.3D-31, 2.1D-16, r^2= 5.5D+00 + Vector 17 Occ=0.000000D+00 E= 4.006725D-01 Symmetry=a1 + MO Center= 7.0D-19, -2.3D-16, 2.6D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.478875 1 B px 9 -1.098214 1 B px - 15 -0.528397 1 B px 6 -0.251322 1 B px + 14 1.478875 1 B pz 11 -1.098214 1 B pz + 17 -0.528397 1 B pz 8 -0.251322 1 B pz Vector 18 Occ=0.000000D+00 E= 5.299594D-01 Symmetry=a1 - MO Center= -1.6D-26, -6.8D-16, 1.9D-16, r^2= 5.0D+00 + MO Center= 2.3D-16, -5.6D-18, -2.7D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.813228 1 B s 2 -1.711621 1 B s 5 -1.157323 1 B s 1 -0.570138 1 B s - 3 -0.344555 1 B s 27 0.047875 1 B d 2 - 32 -0.034509 1 B d 2 25 0.027641 1 B d 0 + 3 -0.344555 1 B s 27 -0.047875 1 B d 2 + 32 0.034509 1 B d 2 25 0.027641 1 B d 0 - Vector 19 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=a1 - MO Center= -1.5D-19, -9.6D-23, -4.6D-16, r^2= 4.1D+00 + Vector 19 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=b2 + MO Center= -5.2D-15, 2.5D-20, 8.3D-17, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.837735 1 B f 2 43 0.648907 1 B f 0 - 38 -0.099573 1 B f 2 36 -0.077129 1 B f 0 - 14 -0.038519 1 B pz + 40 1.026011 1 B f -3 42 -0.264915 1 B f -1 + 33 -0.121952 1 B f -3 13 0.038519 1 B py + 35 0.031488 1 B f -1 - Vector 20 Occ=0.000000D+00 E= 6.927692D-01 Symmetry=b2 - MO Center= 1.1D-14, -3.4D-24, 1.5D-14, r^2= 4.1D+00 + Vector 20 Occ=0.000000D+00 E= 6.927692D-01 Symmetry=b1 + MO Center= -4.3D-22, -1.1D-14, -2.4D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.837849 1 B f -3 42 0.648995 1 B f -1 - 33 -0.100214 1 B f -3 35 -0.077625 1 B f -1 - 13 -0.047342 1 B py + 46 0.837849 1 B f 3 44 -0.648995 1 B f 1 + 39 -0.100214 1 B f 3 37 0.077625 1 B f 1 + 12 -0.047342 1 B px Vector 21 Occ=0.000000D+00 E= 7.098149D-01 Symmetry=a1 - MO Center= -6.6D-25, -8.3D-18, 3.9D-16, r^2= 3.4D+00 + MO Center= -6.7D-17, -1.3D-17, -5.8D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.065785 1 B d 2 25 0.615331 1 B d 0 - 32 -0.495193 1 B d 2 30 -0.285900 1 B d 0 - 4 -0.123680 1 B s 5 0.052495 1 B s - 2 0.049400 1 B s 22 -0.046705 1 B d 2 - 1 0.029647 1 B s 20 -0.026965 1 B d 0 + 27 1.065785 1 B d 2 25 -0.615331 1 B d 0 + 32 -0.495193 1 B d 2 30 0.285900 1 B d 0 + 4 0.123680 1 B s 5 -0.052495 1 B s + 2 -0.049400 1 B s 22 -0.046705 1 B d 2 + 1 -0.029647 1 B s 20 0.026965 1 B d 0 - Vector 22 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=b2 - MO Center= 6.4D-31, 9.6D-23, -3.1D-15, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=a2 + MO Center= 5.1D-15, 1.1D-14, -1.1D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.231129 1 B d -1 29 -0.577298 1 B d -1 - 19 -0.051438 1 B d -1 + 23 1.231129 1 B d -2 28 -0.577298 1 B d -2 + 18 -0.051438 1 B d -2 - Vector 23 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=b1 - MO Center= 1.0D-24, -2.5D-14, 2.4D-16, r^2= 4.1D+00 + Vector 23 Occ=0.000000D+00 E= 6.896828D-01 Symmetry=a1 + MO Center= -8.7D-19, -1.0D-17, 5.2D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.026011 1 B f 3 44 0.264915 1 B f 1 - 39 -0.121952 1 B f 3 12 0.038519 1 B px - 37 -0.031488 1 B f 1 + 45 0.837735 1 B f 2 43 -0.648907 1 B f 0 + 38 -0.099573 1 B f 2 36 0.077129 1 B f 0 + 14 0.038519 1 B pz Vector 24 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=a2 - MO Center= -6.9D-28, -1.6D-16, 3.2D-15, r^2= 4.1D+00 + MO Center= 6.8D-17, -7.5D-17, 1.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.059013 1 B f -2 34 -0.123673 1 B f -2 - Vector 25 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=a1 - MO Center= 9.9D-15, -1.4D-31, -2.6D-15, r^2= 4.1D+00 + Vector 25 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=b1 + MO Center= 5.1D-22, 3.0D-19, 3.9D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.835965 1 B f 0 45 -0.647536 1 B f 2 - 36 -0.094868 1 B f 0 38 0.073484 1 B f 2 + 44 0.837223 1 B f 1 46 0.648510 1 B f 3 + 37 -0.097772 1 B f 1 39 -0.075734 1 B f 3 - Vector 26 Occ=0.000000D+00 E= 6.806851D-01 Symmetry=b2 - MO Center= -3.8D-28, 2.1D-25, -1.1D-14, r^2= 4.1D+00 + Vector 26 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=b2 + MO Center= -1.3D-26, -5.5D-24, 4.8D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.837223 1 B f -1 40 -0.648510 1 B f -3 - 35 -0.097772 1 B f -1 33 0.075734 1 B f -3 + 42 1.023844 1 B f -1 40 0.264355 1 B f -3 + 35 -0.116189 1 B f -1 33 -0.030000 1 B f -3 - Vector 27 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=b1 - MO Center= -4.7D-24, 1.0D-24, -6.7D-15, r^2= 4.1D+00 + Vector 27 Occ=0.000000D+00 E= 6.662904D-01 Symmetry=a1 + MO Center= -2.6D-27, -1.6D-17, 4.1D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.023844 1 B f 1 46 -0.264355 1 B f 3 - 37 -0.116189 1 B f 1 39 0.030000 1 B f 3 + 43 0.835965 1 B f 0 45 0.647536 1 B f 2 + 36 -0.094868 1 B f 0 38 -0.073484 1 B f 2 - Vector 28 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=a2 - MO Center= -1.1D-14, 2.5D-14, -3.4D-15, r^2= 3.4D+00 + Vector 28 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=b2 + MO Center= -6.2D-17, 5.3D-20, -4.9D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.231129 1 B d -2 28 -0.577298 1 B d -2 - 18 -0.051438 1 B d -2 + 24 1.228019 1 B d -1 29 -0.589662 1 B d -1 + 19 -0.044444 1 B d -1 - Vector 29 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=b1 - MO Center= -1.0D-14, 6.8D-17, 7.6D-15, r^2= 3.4D+00 + Vector 29 Occ=0.000000D+00 E= 6.986692D-01 Symmetry=b1 + MO Center= 5.0D-18, 7.5D-17, -2.9D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.228019 1 B d 1 31 -0.589662 1 B d 1 - 21 -0.044444 1 B d 1 + 26 1.231129 1 B d 1 31 -0.577298 1 B d 1 + 21 -0.051438 1 B d 1 Vector 30 Occ=0.000000D+00 E= 6.695940D-01 Symmetry=a1 - MO Center= 7.0D-25, -8.0D-18, 3.0D-15, r^2= 3.4D+00 + MO Center= -5.5D-27, 1.3D-16, -4.1D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.063495 1 B d 0 27 -0.614009 1 B d 2 - 30 -0.510662 1 B d 0 32 0.294831 1 B d 2 + 25 1.063495 1 B d 0 27 0.614009 1 B d 2 + 30 -0.510662 1 B d 0 32 -0.294831 1 B d 2 20 -0.038490 1 B d 0 - Vector 31 Occ=0.000000D+00 E= 1.604295D+00 Symmetry=b2 - MO Center= -6.8D-21, 4.9D-20, -3.6D-16, r^2= 1.7D+00 + Vector 31 Occ=0.000000D+00 E= 1.604295D+00 Symmetry=b1 + MO Center= -5.2D-23, 6.0D-19, -4.7D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.540882 1 B py 7 -1.315681 1 B py - 13 -0.808355 1 B py 16 0.231285 1 B py + 9 1.540882 1 B px 6 -1.315681 1 B px + 12 -0.808355 1 B px 15 0.231285 1 B px - Vector 32 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=a1 - MO Center= 1.1D-19, -1.3D-26, 1.9D-17, r^2= 1.7D+00 + Vector 32 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=b2 + MO Center= -2.6D-17, -7.4D-22, 1.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.547256 1 B pz 8 -1.314846 1 B pz - 14 -0.820292 1 B pz 17 0.235634 1 B pz + 10 1.547256 1 B py 7 -1.314846 1 B py + 13 -0.820292 1 B py 16 0.235634 1 B py - Vector 33 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=b1 - MO Center= 6.1D-26, 1.0D-16, -3.3D-17, r^2= 1.7D+00 + Vector 33 Occ=0.000000D+00 E= 1.560293D+00 Symmetry=a1 + MO Center= 2.3D-23, 2.3D-20, 2.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.547256 1 B px 6 -1.314846 1 B px - 12 -0.820292 1 B px 15 0.235634 1 B px + 11 1.547256 1 B pz 8 -1.314846 1 B pz + 14 -0.820292 1 B pz 17 0.235634 1 B pz Vector 34 Occ=0.000000D+00 E= 2.184621D+00 Symmetry=a1 - MO Center= 3.1D-25, 4.0D-18, -1.1D-16, r^2= 1.3D+00 + MO Center= 1.1D-17, -8.8D-19, 1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.072585 1 B d 2 27 -0.697307 1 B d 2 - 20 0.619257 1 B d 0 25 -0.402591 1 B d 0 - 32 0.229622 1 B d 2 30 0.132572 1 B d 0 - 2 -0.050588 1 B s 4 0.045986 1 B s + 20 -0.619257 1 B d 0 25 0.402591 1 B d 0 + 32 0.229622 1 B d 2 30 -0.132572 1 B d 0 + 2 0.050588 1 B s 4 -0.045986 1 B s - Vector 35 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=b2 - MO Center= 8.1D-30, 1.3D-26, -2.1D-16, r^2= 1.3D+00 + Vector 35 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=a2 + MO Center= 2.5D-17, -3.5D-17, 6.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.238974 1 B d -1 24 -0.808137 1 B d -1 - 29 0.266575 1 B d -1 + 18 1.238974 1 B d -2 23 -0.808137 1 B d -2 + 28 0.266575 1 B d -2 - Vector 36 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=b1 - MO Center= -4.9D-18, -1.8D-25, -1.9D-16, r^2= 1.3D+00 + Vector 36 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=b2 + MO Center= -1.8D-19, 7.8D-18, 1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.239269 1 B d 1 26 -0.815573 1 B d 1 - 31 0.270269 1 B d 1 + 19 1.239269 1 B d -1 24 -0.815573 1 B d -1 + 29 0.270269 1 B d -1 - Vector 37 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=a2 - MO Center= 1.1D-17, -8.4D-17, -8.4D-15, r^2= 1.3D+00 + Vector 37 Occ=0.000000D+00 E= 2.169950D+00 Symmetry=b1 + MO Center= -5.9D-18, 2.7D-26, 1.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.238974 1 B d -2 23 -0.808137 1 B d -2 - 28 0.266575 1 B d -2 + 21 1.238974 1 B d 1 26 -0.808137 1 B d 1 + 31 0.266575 1 B d 1 Vector 38 Occ=0.000000D+00 E= 2.129130D+00 Symmetry=a1 - MO Center= -1.2D-26, -1.3D-24, -9.6D-17, r^2= 1.3D+00 + MO Center= 1.1D-26, -4.1D-17, 1.3D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073238 1 B d 0 25 -0.706307 1 B d 0 - 22 -0.619634 1 B d 2 27 0.407786 1 B d 2 - 30 0.234060 1 B d 0 32 -0.135135 1 B d 2 + 22 0.619634 1 B d 2 27 -0.407786 1 B d 2 + 30 0.234060 1 B d 0 32 0.135135 1 B d 2 - Vector 39 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=b2 - MO Center= -1.7D-26, 2.4D-17, -1.7D-17, r^2= 1.5D+00 + Vector 39 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=b2 + MO Center= 9.7D-32, 3.3D-25, -4.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.921874 1 B f -1 33 -0.714081 1 B f -3 - 42 -0.398082 1 B f -1 40 0.308353 1 B f -3 + 33 1.128648 1 B f -3 40 -0.485466 1 B f -3 + 35 -0.291416 1 B f -1 42 0.125347 1 B f -1 + 10 0.030206 1 B py - Vector 40 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=a1 - MO Center= -2.7D-18, 8.1D-32, 1.5D-16, r^2= 1.5D+00 + Vector 40 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=b1 + MO Center= -3.1D-25, -3.2D-23, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.921537 1 B f 2 36 0.713820 1 B f 0 - 45 -0.396382 1 B f 2 43 -0.307036 1 B f 0 - 11 -0.030206 1 B pz + 37 0.921874 1 B f 1 39 0.714081 1 B f 3 + 44 -0.398082 1 B f 1 46 -0.308353 1 B f 3 - Vector 41 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=a2 - MO Center= 1.7D-26, -6.8D-17, 8.2D-15, r^2= 1.5D+00 + Vector 41 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=a1 + MO Center= -1.8D-31, 1.1D-17, -1.6D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.166089 1 B f -2 41 -0.503538 1 B f -2 + 38 0.921537 1 B f 2 36 -0.713820 1 B f 0 + 45 -0.396382 1 B f 2 43 0.307036 1 B f 0 + 11 0.030206 1 B pz - Vector 42 Occ=0.000000D+00 E= 2.252474D+00 Symmetry=b1 - MO Center= -3.2D-25, 2.9D-30, -2.3D-18, r^2= 1.5D+00 + Vector 42 Occ=0.000000D+00 E= 2.233844D+00 Symmetry=a2 + MO Center= 4.9D-17, 3.2D-23, -6.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.128648 1 B f 3 46 -0.485466 1 B f 3 - 37 0.291416 1 B f 1 44 -0.125347 1 B f 1 - 9 0.030206 1 B px + 34 1.166089 1 B f -2 41 -0.503538 1 B f -2 - Vector 43 Occ=0.000000D+00 E= 2.258811D+00 Symmetry=b2 - MO Center= 5.8D-31, 1.3D-18, -2.7D-17, r^2= 1.5D+00 + Vector 43 Occ=0.000000D+00 E= 2.258811D+00 Symmetry=b1 + MO Center= -2.3D-24, 1.4D-31, -4.8D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.921381 1 B f -3 35 0.713699 1 B f -1 - 40 -0.395783 1 B f -3 42 -0.306572 1 B f -1 - 10 -0.038599 1 B py + 39 0.921381 1 B f 3 37 -0.713699 1 B f 1 + 46 -0.395783 1 B f 3 44 0.306572 1 B f 1 + 9 -0.038599 1 B px - Vector 44 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=a1 - MO Center= 8.0D-18, -3.7D-33, 8.0D-17, r^2= 1.6D+00 + Vector 44 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=b2 + MO Center= 3.5D-32, 4.2D-24, -1.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.922178 1 B f 0 38 -0.714316 1 B f 2 - 43 -0.400717 1 B f 0 45 0.310394 1 B f 2 + 35 1.129432 1 B f -1 42 -0.490776 1 B f -1 + 33 0.291618 1 B f -3 40 -0.126718 1 B f -3 - Vector 45 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=b1 - MO Center= 5.0D-27, 5.9D-33, 9.2D-17, r^2= 1.6D+00 + Vector 45 Occ=0.000000D+00 E= 2.203806D+00 Symmetry=a1 + MO Center= -2.7D-31, -3.8D-17, -1.6D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.129432 1 B f 1 44 -0.490776 1 B f 1 - 39 -0.291618 1 B f 3 46 0.126718 1 B f 3 + 36 0.922178 1 B f 0 38 0.714316 1 B f 2 + 43 -0.400717 1 B f 0 45 -0.310394 1 B f 2 Vector 46 Occ=0.000000D+00 E= 3.195226D+00 Symmetry=a1 - MO Center= -2.2D-28, -6.2D-17, -6.3D-17, r^2= 2.1D+00 + MO Center= 2.4D-17, 1.4D-19, -7.5D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 3.583563 1 B s 3 -2.568050 1 B s @@ -3031,27 +3034,27 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 7 5 6 9 8 10 + beta 1 2 4 3 8 5 6 9 7 10 overlap 1.000 0.994 0.813 0.996 0.877 0.996 0.999 0.996 0.996 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 17 15 16 18 30 28 + beta 11 12 13 14 17 16 15 18 30 29 overlap 1.000 1.000 1.000 1.000 1.000 0.936 1.000 0.999 1.000 0.999 alpha 21 22 23 24 25 26 27 28 29 30 - beta 29 19 20 21 22 24 23 25 26 27 + beta 28 20 19 21 22 23 24 25 26 27 overlap 1.000 1.000 1.000 0.996 0.999 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 33 31 32 38 36 37 34 35 43 40 + beta 33 31 32 38 37 36 34 35 39 43 overlap 1.000 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 alpha 41 42 43 44 45 46 - beta 41 42 44 39 45 46 + beta 42 41 44 40 45 46 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -3060,7 +3063,10 @@ task dft = 0.7612 (Exact = 0.7500) - Task times cpu: 0.8s wall: 0.8s + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -3080,11 +3086,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 19 19 + maximum number of blocks 20 19 current total bytes 0 0 - maximum total bytes 80104 22512584 - maximum total K-bytes 81 22513 - maximum total M-bytes 1 23 + maximum total bytes 3161424 22512552 + maximum total K-bytes 3162 22513 + maximum total M-bytes 4 23 CITATION @@ -3140,4 +3146,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 2.4s wall: 2.4s + Total times cpu: 2.2s wall: 2.2s diff --git a/src/nwdft/input_dft/dft_input.F b/src/nwdft/input_dft/dft_input.F index 8a448910f6..5299026535 100644 --- a/src/nwdft/input_dft/dft_input.F +++ b/src/nwdft/input_dft/dft_input.F @@ -30,7 +30,7 @@ subroutine dft_input(rtdb) integer num_dirs ! No. of known directives cc AJL/Begin/FDE c parameter (num_dirs = 48) - parameter (num_dirs = 54) + parameter (num_dirs = 55) cc AJL/End character*12 dirs(num_dirs) character*255 test @@ -96,7 +96,7 @@ subroutine dft_input(rtdb) $ 'frozemb', 'frozemb_xc', 'frozemb_ts', $ 'cgmin','nocgmin','tol2e','ri-scf','lock', $ 'rodft','fukui','maxiter','vspec','xps','xdm', - $ 'densmat','adft','freecdfit','end'/ + $ 'densmat','adft','freecdfit','imom','end'/ c c Qin / cdft integer nconstr @@ -151,7 +151,7 @@ subroutine dft_input(rtdb) $ 2700, 2800, 2900, 3000, 3100, 3200, 3300, 3400, $ 3500, 3520, 3530, $ 3600, 3600, 3700, 3800, 3900, 4000, 4100, 4200, 4300, - $ 4400, 4500, 4600, 4700, 4800, 9999) ind + $ 4400, 4500, 4600, 4700, 4800, 4900, 9999) ind call errquit('dft_input: unimplemented directive', ind, & INPUT_ERR) @@ -274,6 +274,8 @@ subroutine dft_input(rtdb) 1000 lmaxov = .true. if (.not. rtdb_put(rtdb, 'dft:max_ovl', mt_log, 1, lmaxov)) & call errquit('dft_input: rtdb_put failed', 1000, RTDB_ERR) + if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .false.)) + & call errquit('dft_input: rtdb_put failed',1001, RTDB_ERR) c goto 10 c @@ -1013,6 +1015,15 @@ subroutine dft_input(rtdb) if (.not.rtdb_put(rtdb,'dft:freecdfit', mt_log, 1, .true.)) & call errquit('dft_input: rtdb_put failed',4800, RTDB_ERR) goto 10 +c +c IMOM aka max_ovl with initial M.O.s +c + 4900 continue + if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .true.)) + & call errquit('dft_input: rtdb_put failed',4900, RTDB_ERR) + if (.not.rtdb_put(rtdb,'dft:max_ovl', mt_log, 1, .true.)) + & call errquit('dft_input: rtdb_put failed',4901, RTDB_ERR) + goto 10 c 9999 continue c From 7ba40858a161f05bddf539117e0711cfcdaa1f14 Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 12 Aug 2024 16:24:57 -0700 Subject: [PATCH 17/18] gcc-11 gone from macos runners --- .github/workflows/github_actions.yml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index ded25a262c..b5468bf43a 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -309,16 +309,16 @@ jobs: mpi_impl: openmpi armci_network: MPI-PR nwchem_modules: "tce" - fc: gfortran-11 - cc: gcc-11 + fc: gfortran-12 + cc: gcc-12 xcode_version: 15.4 - os: macos-latest experimental: true mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-11 - cc: gcc-11 + fc: gfortran-12 + cc: gcc-12 xcode_version: 15.4 - os: macos-latest experimental: true From a8701598d75d12d4c19f5a832e7ed76dd83784c0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 13 Aug 2024 09:38:06 -0700 Subject: [PATCH 18/18] gfortran-11 gone from macos runners --- .github/workflows/github_actions.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index b5468bf43a..6d631f1741 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -253,7 +253,7 @@ jobs: mpi_impl: openmpi armci_network: MPI-TS nwchem_modules: "tinyqmpw" - fc: gfortran-11 + fc: gfortran-12 cc: gcc use_libxc: 1 xcode_version: 15.3