diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio
index 0b8484f6..1b33f156 100755
--- a/bin/qp_convert_output_to_ezfio
+++ b/bin/qp_convert_output_to_ezfio
@@ -224,14 +224,18 @@ def write_ezfio(res, filename):
           exponent += [p.expo for p in b.prim]
           ang_mom.append(str.count(s, "z"))
           shell_prim_num.append(len(b.prim))
-          shell_index += [nshell_tot+1] * len(b.prim)
+          shell_index += [nshell_tot] * len(b.prim)
+
+    shell_num = len(ang_mom)
+    assert(shell_index[0] = 1)
+    assert(shell_index[-1] = shell_num)
 
     # ~#~#~#~#~ #
     # W r i t e #
     # ~#~#~#~#~ #
 
     ezfio.set_basis_basis("Read from ResultsFile")
-    ezfio.set_basis_shell_num(len(ang_mom))
+    ezfio.set_basis_shell_num(shell_num)
     ezfio.set_basis_basis_nucleus_index(nucl_index)
     ezfio.set_basis_prim_num(len(coefficient))
 
diff --git a/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f
index aa6546e7..d4f45649 100644
--- a/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f
+++ b/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f
@@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
 
   double precision, intent(in)    :: energy(N_states_diag)
   integer,  intent(in)            :: thread, iproc
-  if (N_det > 100000 ) then
-    call run_pt2_slave_large(thread,iproc,energy)
-  else
-    call run_pt2_slave_small(thread,iproc,energy)
-  endif
+  call run_pt2_slave_large(thread,iproc,energy)
+!  if (N_det > 100000 ) then
+!   call run_pt2_slave_large(thread,iproc,energy)
+! else
+!   call run_pt2_slave_small(thread,iproc,energy)
+! endif
 end
 
 subroutine run_pt2_slave_small(thread,iproc,energy)
@@ -178,15 +179,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
   type(pt2_type) :: pt2_data
   integer :: n_tasks, k, N
   integer :: i_generator, subset
+  integer :: ifirst
 
   integer :: bsize ! Size of selection buffers
   logical :: sending
-  double precision :: time_shift
-
   PROVIDE global_selection_buffer global_selection_buffer_lock
 
-  call random_number(time_shift)
-  time_shift = time_shift*15.d0
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
 
@@ -198,15 +196,13 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
 
   zmq_socket_push      = new_zmq_push_socket(thread)
 
+  ifirst = 0
   b%N = 0
   buffer_ready = .False.
   n_tasks = 1
 
   sending = .False.
   done = .False.
-  double precision :: time0, time1
-  call wall_time(time0)
-  time0 = time0+time_shift
   do while (.not.done)
 
     integer, external :: get_tasks_from_taskserver
@@ -233,28 +229,29 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
       ASSERT (b%N == bsize)
     endif
 
+    double precision :: time0, time1
+    call wall_time(time0)
     call pt2_alloc(pt2_data,N_states)
     b%cur = 0
     call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
+    call wall_time(time1)
 
     integer, external :: tasks_done_to_taskserver
     if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
       done = .true.
     endif
     call sort_selection_buffer(b)
-
-    call wall_time(time1)
-!    if (time1-time0 > 15.d0) then
-      call omp_set_lock(global_selection_buffer_lock)
-      global_selection_buffer%mini = b%mini
-      call merge_selection_buffers(b,global_selection_buffer)
-      b%cur=0
-      call omp_unset_lock(global_selection_buffer_lock)
-      call wall_time(time0)
-!    endif
-
     call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
-    if ( iproc == 1 .or. i_generator < 100 .or. done) then
+    call omp_set_lock(global_selection_buffer_lock)
+    global_selection_buffer%mini = b%mini
+    call merge_selection_buffers(b,global_selection_buffer)
+    if (ifirst /= 0 ) then
+      b%cur=0
+    else
+      ifirst = 1
+    endif
+    call omp_unset_lock(global_selection_buffer_lock)
+    if ( iproc == 1 ) then
       call omp_set_lock(global_selection_buffer_lock)
       call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
       global_selection_buffer%cur = 0
diff --git a/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f
index d351cc79..39c83c4b 100644
--- a/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f
+++ b/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f
@@ -5,19 +5,22 @@ subroutine run_selection_slave(thread, iproc, energy)
 
   implicit none
 
-  double precision, intent(in) :: energy(N_states)
-  integer,          intent(in) :: thread, iproc
+  double precision, intent(in)    :: energy(N_states)
+  integer,  intent(in)            :: thread, iproc
+  integer                        :: rc, i
 
-  integer                      :: rc, i
-  integer                      :: worker_id, task_id(1), ctask, ltask
-  character*(512)              :: task
-  integer(ZMQ_PTR)             :: zmq_to_qp_run_socket
-  integer(ZMQ_PTR)             :: zmq_socket_push
-  integer(ZMQ_PTR), external   :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR), external   :: new_zmq_push_socket
-  type(selection_buffer)       :: buf, buf2
-  type(pt2_type)               :: pt2_data
-  logical                      :: done, buffer_ready
+  integer                        :: worker_id, task_id(1), ctask, ltask
+  character*(512)                :: task
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket
+  integer(ZMQ_PTR)               :: zmq_socket_push
+
+  type(selection_buffer) :: buf, buf2
+  logical :: done, buffer_ready
+  type(pt2_type) :: pt2_data
 
   PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
   PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
@@ -64,7 +67,7 @@ subroutine run_selection_slave(thread, iproc, energy)
           stop '-1'
         end if
       end if
-      call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator))
+      call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
     endif
 
     integer, external :: task_done_to_taskserver
diff --git a/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f
index dc3e0f27..22db643f 100644
--- a/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f
+++ b/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f
@@ -11,7 +11,7 @@ subroutine ZMQ_selection(N_in, pt2_data)
   integer, external              :: omp_get_thread_num
   type(pt2_type), intent(inout)  :: pt2_data
 
-  PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
+!  PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
 
   N = max(N_in,1)
   N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
@@ -61,7 +61,6 @@ subroutine ZMQ_selection(N_in, pt2_data)
   ipos=1
   task = ' '
 
- 
  do i= 1, N_det_generators
     do j=1,pt2_F(i)
       write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f
index 9901a853..59efc943 100644
--- a/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f
+++ b/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f
@@ -8,8 +8,13 @@ subroutine provide_all_three_ints_bi_ortho()
   END_DOC
 
   implicit none
+  double precision :: t1, t2
+
   PROVIDE ao_two_e_integrals_in_map
 
+  print *, ' start provide_all_three_ints_bi_ortho'
+  call wall_time(t1)
+
   if(three_body_h_tc) then
 
     if(three_e_3_idx_term) then
@@ -32,6 +37,9 @@ subroutine provide_all_three_ints_bi_ortho()
 
   endif
 
+  call wall_time(t2)
+  print *, ' end provide_all_three_ints_bi_ortho after (min) = ', (t2-t1)/60.d0
+
   return
 end
 
@@ -83,8 +91,11 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
   double precision, intent(out) :: hmono, htwoe, hthree, htot
+
   integer                       :: degree
 
+  PROVIDE pure_three_body_h_tc
+
   hmono  = 0.d0
   htwoe  = 0.d0
   htot   = 0.d0
@@ -99,7 +110,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
     if(degree == 0) then
       call diag_htilde_mu_mat_fock_bi_ortho  (Nint, key_i, hmono, htwoe, hthree, htot)
     else if (degree == 1) then
-      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
+      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     else if(degree == 2) then
       call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     endif
@@ -111,7 +122,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
     if(degree == 0) then
       call diag_htilde_mu_mat_fock_bi_ortho  (Nint, key_i, hmono, htwoe, hthree, htot)
     else if (degree == 1) then
-      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
+      call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     else if(degree == 2) then
       call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     else
@@ -149,16 +160,16 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
   double precision, intent(out) :: htot
   integer                       :: degree
 
-  htot   = 0.d0
+  htot = 0.d0
 
   call get_excitation_degree(key_i, key_j, degree, Nint)
   if(degree.gt.2) return
 
-  if(degree == 0)then
+  if(degree == 0) then
     call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,htot)
-  else if (degree == 1)then
+  else if (degree == 1) then
     call single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint,key_j, key_i , htot)
-  else if(degree == 2)then
+  else if(degree == 2) then
     call double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
   endif
 
diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f
index cc1a0603..78f9dc66 100644
--- a/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f
+++ b/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f
@@ -15,6 +15,8 @@
   implicit none
   double precision :: hmono, htwoe, htot, hthree
 
+  PROVIDE N_int
+  PROVIDE HF_bitmask
   PROVIDE mo_l_coef mo_r_coef
 
   call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f
index 81bf69f4..e57cb05c 100644
--- a/plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f
+++ b/plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f
@@ -19,6 +19,7 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
   double precision, intent(out) :: hmono, htwoe, hthree, htot
+
   integer                       :: occ(Nint*bit_kind_size,2)
   integer                       :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
   integer                       :: degree,exc(0:2,2,2)
@@ -44,27 +45,28 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
   call bitstring_to_list_ab(key_i, occ, Ne, Nint)
   call get_single_excitation(key_i, key_j, exc, phase, Nint)
   call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
-  call get_single_excitation_from_fock_tc(key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
+  call get_single_excitation_from_fock_tc(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
 
 end
 
 ! ---
 
-subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
+subroutine get_single_excitation_from_fock_tc(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
 
   use bitmasks
 
   implicit none
+  integer,           intent(in)  :: Nint
   integer,           intent(in)  :: h, p, spin
   double precision,  intent(in)  :: phase
-  integer(bit_kind), intent(in)  :: key_i(N_int,2), key_j(N_int,2)
+  integer(bit_kind), intent(in)  :: key_i(Nint,2), key_j(Nint,2)
   double precision,  intent(out) :: hmono, htwoe, hthree, htot
 
-  integer(bit_kind)              :: differences(N_int,2)
-  integer(bit_kind)              :: hole(N_int,2)
-  integer(bit_kind)              :: partcl(N_int,2)
-  integer                        :: occ_hole(N_int*bit_kind_size,2)
-  integer                        :: occ_partcl(N_int*bit_kind_size,2)
+  integer(bit_kind)              :: differences(Nint,2)
+  integer(bit_kind)              :: hole(Nint,2)
+  integer(bit_kind)              :: partcl(Nint,2)
+  integer                        :: occ_hole(Nint*bit_kind_size,2)
+  integer                        :: occ_partcl(Nint*bit_kind_size,2)
   integer                        :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
   integer                        :: i0,i
   double precision               :: buffer_c(mo_num),buffer_x(mo_num)
@@ -74,7 +76,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
     buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
   enddo
 
-  do i = 1, N_int
+  do i = 1, Nint
     differences(i,1) = xor(key_i(i,1), ref_closed_shell_bitmask(i,1))
     differences(i,2) = xor(key_i(i,2), ref_closed_shell_bitmask(i,2))
     hole       (i,1) = iand(differences(i,1), ref_closed_shell_bitmask(i,1))
@@ -83,8 +85,8 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
     partcl     (i,2) = iand(differences(i,2), key_i(i,2))
   enddo
 
-  call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
-  call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
+  call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
+  call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
   hmono = mo_bi_ortho_tc_one_e(p,h)
   htwoe = fock_op_2_e_tc_closed_shell(p,h)
 
@@ -122,7 +124,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
 
   hthree = 0.d0
   if (three_body_h_tc .and. elec_num.gt.2 .and. three_e_4_idx_term) then
-    call three_comp_fock_elem(key_i, h, p, spin, hthree)
+    call three_comp_fock_elem(Nint, key_i, h, p, spin, hthree)
   endif
 
   htwoe  = htwoe * phase
@@ -134,24 +136,27 @@ end
 
 ! ---
 
-subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
- implicit none
- integer,intent(in) :: h_fock,p_fock,ispin_fock
- integer(bit_kind), intent(in) :: key_i(N_int,2)
- double precision, intent(out) :: hthree
- integer :: nexc(2),i,ispin,na,nb
- integer(bit_kind) :: hole(N_int,2)
- integer(bit_kind) :: particle(N_int,2)
- integer :: occ_hole(N_int*bit_kind_size,2)
- integer :: occ_particle(N_int*bit_kind_size,2)
- integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
- integer(bit_kind)              :: det_tmp(N_int,2)
+subroutine three_comp_fock_elem(Nint, key_i, h_fock, p_fock, ispin_fock, hthree)
 
+  implicit none
+  integer,           intent(in)  :: Nint
+  integer,           intent(in)  :: h_fock, p_fock, ispin_fock
+  integer(bit_kind), intent(in)  :: key_i(Nint,2)
+  double precision,  intent(out) :: hthree
+
+  integer                        :: nexc(2),i,ispin,na,nb
+  integer(bit_kind)              :: hole(Nint,2)
+  integer(bit_kind)              :: particle(Nint,2)
+  integer                        :: occ_hole(Nint*bit_kind_size,2)
+  integer                        :: occ_particle(Nint*bit_kind_size,2)
+  integer                        :: n_occ_ab_hole(2),n_occ_ab_particle(2)
+  integer(bit_kind)              :: det_tmp(Nint,2)
 
   nexc(1) = 0
   nexc(2) = 0
+
   !! Get all the holes and particles of key_i with respect to the ROHF determinant
-  do i=1,N_int
+  do i = 1, Nint
     hole(i,1)     = xor(key_i(i,1),ref_bitmask(i,1))
     hole(i,2)     = xor(key_i(i,2),ref_bitmask(i,2))
     particle(i,1) = iand(hole(i,1),key_i(i,1))
@@ -161,13 +166,14 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
     nexc(1)       = nexc(1) + popcnt(hole(i,1))
     nexc(2)       = nexc(2) + popcnt(hole(i,2))
   enddo
+
   integer                        :: tmp(2)
   !DIR$ FORCEINLINE
-  call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
+  call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
   ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
   ASSERT (tmp(2) == nexc(2)) ! Number of particle beta 
   !DIR$ FORCEINLINE
-  call bitstring_to_list_ab(hole, occ_hole, tmp, N_int)
+  call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
   ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
   ASSERT (tmp(2) == nexc(2)) ! Number of holes beta 
 
@@ -181,15 +187,18 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
   do ispin=1,2
     na = elec_num_tab(ispin)
     nb = elec_num_tab(iand(ispin,1)+1)
-    do i=1,nexc(ispin)
+    do i = 1, nexc(ispin)
       !DIR$ FORCEINLINE
-      call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
+      call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
       !DIR$ FORCEINLINE
-      call fock_a_tc_operator ( occ_hole    (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
+      call fock_a_tc_operator ( occ_hole    (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
     enddo
   enddo
+
 end
 
+! ---
+
 subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
   use bitmasks
   implicit none
@@ -365,111 +374,118 @@ subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,N
 
 end
 
+! ---
 
-BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num) ]
- implicit none
- BEGIN_DOC
-! Closed-shell part of the Fock operator for the TC operator
- END_DOC
- integer :: h0,p0,h,p,k0,k,i
- integer :: n_occ_ab(2)
- integer :: occ(N_int*bit_kind_size,2)
- integer :: n_occ_ab_virt(2)
- integer :: occ_virt(N_int*bit_kind_size,2)
- integer(bit_kind) :: key_test(N_int)
- integer(bit_kind) :: key_virt(N_int,2)
- double precision :: accu
+BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)]
 
- fock_op_2_e_tc_closed_shell = -1000.d0
- call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
- do i = 1, N_int
-  key_virt(i,1) = full_ijkl_bitmask(i)
-  key_virt(i,2) = full_ijkl_bitmask(i)
-  key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
-  key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
- enddo
- call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
- ! docc ---> virt single excitations
- do h0 = 1,  n_occ_ab(1)
-  h=occ(h0,1)
-  do p0 = 1, n_occ_ab_virt(1)
-   p = occ_virt(p0,1)
-   accu = 0.d0
-   do k0 = 1, n_occ_ab(1)
-    k = occ(k0,1)
-    accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
-   enddo
-   fock_op_2_e_tc_closed_shell(p,h) = accu 
+  BEGIN_DOC
+  ! Closed-shell part of the Fock operator for the TC operator
+  END_DOC
+ 
+  implicit none
+
+  PROVIDE N_int
+
+  integer           :: h0,p0,h,p,k0,k,i
+  integer           :: n_occ_ab(2)
+  integer           :: occ(N_int*bit_kind_size,2)
+  integer           :: n_occ_ab_virt(2)
+  integer           :: occ_virt(N_int*bit_kind_size,2)
+  integer(bit_kind) :: key_test(N_int)
+  integer(bit_kind) :: key_virt(N_int,2)
+  double precision  :: accu
+ 
+  fock_op_2_e_tc_closed_shell = -1000.d0
+  call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
+
+  do i = 1, N_int
+    key_virt(i,1) = full_ijkl_bitmask(i)
+    key_virt(i,2) = full_ijkl_bitmask(i)
+    key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
+    key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
   enddo
- enddo
-
- do h0 = 1, n_occ_ab_virt(1)
-  h = occ_virt(h0,1)
-  do p0 = 1,  n_occ_ab(1)
-   p=occ(p0,1)
-   accu = 0.d0
-   do k0 = 1, n_occ_ab(1)
-    k = occ(k0,1)
-    accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
-   enddo
-   fock_op_2_e_tc_closed_shell(p,h) = accu 
+  call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
+  ! docc ---> virt single excitations
+  do h0 = 1,  n_occ_ab(1)
+    h = occ(h0,1)
+    do p0 = 1, n_occ_ab_virt(1)
+      p = occ_virt(p0,1)
+      accu = 0.d0
+      do k0 = 1, n_occ_ab(1)
+        k = occ(k0,1)
+        accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+      enddo
+      fock_op_2_e_tc_closed_shell(p,h) = accu 
+    enddo
   enddo
- enddo
-
- ! virt ---> virt single excitations
- do h0 = 1,  n_occ_ab_virt(1)
-  h=occ_virt(h0,1)
-  do p0 = 1, n_occ_ab_virt(1)
-   p = occ_virt(p0,1)
-   accu = 0.d0
-   do k0 = 1, n_occ_ab(1)
-    k = occ(k0,1)
-    accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
-   enddo
-   fock_op_2_e_tc_closed_shell(p,h) = accu 
+ 
+  do h0 = 1, n_occ_ab_virt(1)
+    h = occ_virt(h0,1)
+    do p0 = 1,  n_occ_ab(1)
+      p = occ(p0,1)
+      accu = 0.d0
+      do k0 = 1, n_occ_ab(1)
+        k = occ(k0,1)
+        accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+      enddo
+      fock_op_2_e_tc_closed_shell(p,h) = accu 
+    enddo
   enddo
- enddo
-
- do h0 = 1, n_occ_ab_virt(1)
-  h = occ_virt(h0,1)
-  do p0 = 1,  n_occ_ab_virt(1)
-   p=occ_virt(p0,1)
-   accu = 0.d0
-   do k0 = 1, n_occ_ab(1)
-    k = occ(k0,1)
-    accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+ 
+  ! virt ---> virt single excitations
+  do h0 = 1,  n_occ_ab_virt(1)
+   h=occ_virt(h0,1)
+   do p0 = 1, n_occ_ab_virt(1)
+    p = occ_virt(p0,1)
+    accu = 0.d0
+    do k0 = 1, n_occ_ab(1)
+     k = occ(k0,1)
+     accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+    enddo
+    fock_op_2_e_tc_closed_shell(p,h) = accu 
    enddo
-   fock_op_2_e_tc_closed_shell(p,h) = accu 
   enddo
- enddo
-
-
- ! docc ---> docc single excitations
- do h0 = 1,  n_occ_ab(1)
-  h=occ(h0,1)
-  do p0 = 1, n_occ_ab(1)
-   p = occ(p0,1)
-   accu = 0.d0
-   do k0 = 1, n_occ_ab(1)
-    k = occ(k0,1)
-    accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+ 
+  do h0 = 1, n_occ_ab_virt(1)
+   h = occ_virt(h0,1)
+   do p0 = 1,  n_occ_ab_virt(1)
+    p=occ_virt(p0,1)
+    accu = 0.d0
+    do k0 = 1, n_occ_ab(1)
+     k = occ(k0,1)
+     accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+    enddo
+    fock_op_2_e_tc_closed_shell(p,h) = accu 
    enddo
-   fock_op_2_e_tc_closed_shell(p,h) = accu 
   enddo
- enddo
-
- do h0 = 1, n_occ_ab(1)
-  h = occ(h0,1)
-  do p0 = 1,  n_occ_ab(1)
-   p=occ(p0,1)
-   accu = 0.d0
-   do k0 = 1, n_occ_ab(1)
-    k = occ(k0,1)
-    accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+ 
+ 
+  ! docc ---> docc single excitations
+  do h0 = 1,  n_occ_ab(1)
+   h=occ(h0,1)
+   do p0 = 1, n_occ_ab(1)
+    p = occ(p0,1)
+    accu = 0.d0
+    do k0 = 1, n_occ_ab(1)
+     k = occ(k0,1)
+     accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+    enddo
+    fock_op_2_e_tc_closed_shell(p,h) = accu 
+   enddo
+  enddo
+ 
+  do h0 = 1, n_occ_ab(1)
+   h = occ(h0,1)
+   do p0 = 1,  n_occ_ab(1)
+    p=occ(p0,1)
+    accu = 0.d0
+    do k0 = 1, n_occ_ab(1)
+     k = occ(k0,1)
+     accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
+    enddo
+    fock_op_2_e_tc_closed_shell(p,h) = accu 
    enddo
-   fock_op_2_e_tc_closed_shell(p,h) = accu 
   enddo
- enddo
 
 ! do i = 1, mo_num
 !  write(*,'(100(F10.5,X))')fock_op_2_e_tc_closed_shell(:,i)
@@ -477,8 +493,10 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
 
 END_PROVIDER
 
+! ---
 
 subroutine  single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
+
   BEGIN_DOC
   ! <key_j |H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS 
   !!
@@ -492,8 +510,9 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
   implicit none
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
-  double precision, intent(out) ::  htot
-  double precision :: hmono, htwoe
+  double precision, intent(out) :: htot
+
+  double precision              :: hmono, htwoe
   integer                       :: occ(Nint*bit_kind_size,2)
   integer                       :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
   integer                       :: degree,exc(0:2,2,2)
@@ -517,75 +536,85 @@ subroutine  single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
 
   call get_single_excitation(key_i, key_j, exc, phase, Nint)
   call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
-  call get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h1,p1,s1,phase,hmono,htwoe,htot)
-end
-
-
-subroutine get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h,p,spin,phase,hmono,htwoe,htot)
- use bitmasks
- implicit none
- integer,intent(in) :: h,p,spin
- double precision, intent(in)  :: phase
- integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,2)
- double precision, intent(out) :: hmono,htwoe,htot
- integer(bit_kind) :: differences(N_int,2)
- integer(bit_kind) :: hole(N_int,2)
- integer(bit_kind) :: partcl(N_int,2)
- integer :: occ_hole(N_int*bit_kind_size,2)
- integer :: occ_partcl(N_int*bit_kind_size,2)
- integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
- integer :: i0,i
- double precision :: buffer_c(mo_num),buffer_x(mo_num)
- do i=1, mo_num
-   buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
-   buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
- enddo
- do i = 1, N_int
-  differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
-  differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
-  hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
-  hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
-  partcl(i,1) = iand(differences(i,1),key_i(i,1))
-  partcl(i,2) = iand(differences(i,2),key_i(i,2))
- enddo
- call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
- call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
- hmono = mo_bi_ortho_tc_one_e(p,h)
- htwoe = fock_op_2_e_tc_closed_shell(p,h)
- ! holes :: direct terms
- do i0 = 1, n_occ_ab_hole(1)
-  i = occ_hole(i0,1)
-  htwoe -= buffer_c(i)
- enddo
- do i0 = 1, n_occ_ab_hole(2)
-  i = occ_hole(i0,2)
-  htwoe -= buffer_c(i)
- enddo
-
- ! holes :: exchange terms
- do i0 = 1, n_occ_ab_hole(spin)
-  i = occ_hole(i0,spin)
-  htwoe += buffer_x(i)
- enddo
-
- ! particles :: direct terms
- do i0 = 1, n_occ_ab_partcl(1)
-  i = occ_partcl(i0,1)
-  htwoe += buffer_c(i)
- enddo
- do i0 = 1, n_occ_ab_partcl(2)
-  i = occ_partcl(i0,2)
-  htwoe += buffer_c(i)
- enddo
-
- ! particles :: exchange terms
- do i0 = 1, n_occ_ab_partcl(spin)
-  i = occ_partcl(i0,spin)
-  htwoe -= buffer_x(i)
- enddo
- htwoe = htwoe * phase
- hmono = hmono * phase
- htot  = htwoe + hmono 
+  call get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, htot)
+
+end
+
+! ---
+
+subroutine get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, htot)
+
+  use bitmasks
+
+  implicit none
+  integer,           intent(in) :: Nint
+  integer,           intent(in) :: h, p, spin
+  double precision,  intent(in) :: phase
+  integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
+  double precision, intent(out) :: hmono,htwoe,htot
+
+  integer(bit_kind)             :: differences(Nint,2)
+  integer(bit_kind)             :: hole(Nint,2)
+  integer(bit_kind)             :: partcl(Nint,2)
+  integer                       :: occ_hole(Nint*bit_kind_size,2)
+  integer                       :: occ_partcl(Nint*bit_kind_size,2)
+  integer                       :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
+  integer                       :: i0,i
+  double precision              :: buffer_c(mo_num), buffer_x(mo_num)
+
+  do i = 1, mo_num
+    buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
+    buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
+  enddo
+
+  do i = 1, Nint
+   differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
+   differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
+   hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
+   hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
+   partcl(i,1) = iand(differences(i,1),key_i(i,1))
+   partcl(i,2) = iand(differences(i,2),key_i(i,2))
+  enddo
+
+  call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
+  call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
+  hmono = mo_bi_ortho_tc_one_e(p,h)
+  htwoe = fock_op_2_e_tc_closed_shell(p,h)
+
+  ! holes :: direct terms
+  do i0 = 1, n_occ_ab_hole(1)
+    i = occ_hole(i0,1)
+    htwoe -= buffer_c(i)
+  enddo
+  do i0 = 1, n_occ_ab_hole(2)
+    i = occ_hole(i0,2)
+    htwoe -= buffer_c(i)
+  enddo
+ 
+  ! holes :: exchange terms
+  do i0 = 1, n_occ_ab_hole(spin)
+    i = occ_hole(i0,spin)
+    htwoe += buffer_x(i)
+  enddo
+ 
+  ! particles :: direct terms
+  do i0 = 1, n_occ_ab_partcl(1)
+    i = occ_partcl(i0,1)
+    htwoe += buffer_c(i)
+  enddo
+  do i0 = 1, n_occ_ab_partcl(2)
+    i = occ_partcl(i0,2)
+    htwoe += buffer_c(i)
+  enddo
+ 
+  ! particles :: exchange terms
+  do i0 = 1, n_occ_ab_partcl(spin)
+    i = occ_partcl(i0,spin)
+    htwoe -= buffer_x(i)
+  enddo
+  htwoe = htwoe * phase
+  hmono = hmono * phase
+  htot  = htwoe + hmono 
 
 end
 
diff --git a/plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f
index 64982ab6..398e96db 100644
--- a/plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f
+++ b/plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f
@@ -7,6 +7,10 @@ program tc_bi_ortho
   !
   END_DOC
 
+  implicit none
+
+  PROVIDE N_int
+
   my_grid_becke = .True.
   PROVIDE tc_grid1_a tc_grid1_r
   my_n_pt_r_grid = tc_grid1_r
@@ -66,6 +70,15 @@ subroutine routine_diag()
   ! provide overlap_bi_ortho
   ! provide htilde_matrix_elmt_bi_ortho
 
+  if(noL_standard) then
+    PROVIDE noL_0e
+    PROVIDE noL_1e
+    PROVIDE noL_2e
+  endif
+
+  PROVIDE htilde_matrix_elmt_bi_ortho
+  return
+
   if(N_states .eq. 1) then
 
     print*,'eigval_right_tc_bi_orth   = ',eigval_right_tc_bi_orth(1)
diff --git a/plugins/local/tc_bi_ortho/tc_hmat.irp.f b/plugins/local/tc_bi_ortho/tc_hmat.irp.f
index 88652caa..abec410d 100644
--- a/plugins/local/tc_bi_ortho/tc_hmat.irp.f
+++ b/plugins/local/tc_bi_ortho/tc_hmat.irp.f
@@ -13,16 +13,34 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
  
   implicit none
   integer          :: i, j
+  double precision :: t1, t2
   double precision :: htot
+ 
+  PROVIDE N_int
+  PROVIDE psi_det
+  PROVIDE three_e_3_idx_term
 
-  call provide_all_three_ints_bi_ortho
+  if(noL_standard) then
+    PROVIDE noL_0e
+    PROVIDE noL_1e
+    PROVIDE noL_2e
+  endif
+
+  print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
+  call wall_time(t1)
+
+  call provide_all_three_ints_bi_ortho()
 
   i = 1
   j = 1
   call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
 
-  !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
+
+  !$OMP PARALLEL            &
+  !$OMP DEFAULT(NONE)       &
+  !$OMP PRIVATE(i, j, htot) &
   !$OMP SHARED (N_det, psi_det, N_int, htilde_matrix_elmt_bi_ortho)
+  !$OMP DO 
   do i = 1, N_det
     do j = 1, N_det
       ! < J |Htilde | I >
@@ -31,7 +49,11 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
       htilde_matrix_elmt_bi_ortho(j,i) = htot
     enddo
   enddo
-  !$OMP END PARALLEL DO
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call wall_time(t2)
+  print *, ' wall time for htilde_matrix_elmt_bi_ortho (min) =', (t2-t1)/60.d0 
 
 END_PROVIDER 
 
diff --git a/src/cipsi/run_pt2_slave.irp.f b/src/cipsi/run_pt2_slave.irp.f
index debae596..cb1dd1f5 100644
--- a/src/cipsi/run_pt2_slave.irp.f
+++ b/src/cipsi/run_pt2_slave.irp.f
@@ -186,6 +186,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
   type(pt2_type) :: pt2_data
   integer :: n_tasks, k, N
   integer :: i_generator, subset
+  integer :: ifirst
 
   integer :: bsize ! Size of selection buffers
   logical :: sending
@@ -202,6 +203,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
 
   zmq_socket_push      = new_zmq_push_socket(thread)
 
+  ifirst = 0
   b%N = 0
   buffer_ready = .False.
   n_tasks = 1
@@ -250,7 +252,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
     call omp_set_lock(global_selection_buffer_lock)
     global_selection_buffer%mini = b%mini
     call merge_selection_buffers(b,global_selection_buffer)
-    b%cur=0
+    if (ifirst /= 0 ) then
+      b%cur=0
+    else
+      ifirst = 1
+    endif
     call omp_unset_lock(global_selection_buffer_lock)
     if ( iproc == 1 ) then
       call omp_set_lock(global_selection_buffer_lock)
diff --git a/src/cipsi/run_selection_slave.irp.f b/src/cipsi/run_selection_slave.irp.f
index 91bd3a38..87ebca40 100644
--- a/src/cipsi/run_selection_slave.irp.f
+++ b/src/cipsi/run_selection_slave.irp.f
@@ -65,7 +65,7 @@ subroutine run_selection_slave(thread,iproc,energy)
           stop '-1'
         end if
       end if
-      call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
+      call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
     endif
 
     integer, external :: task_done_to_taskserver
diff --git a/src/tools/diagonalize_h.irp.f b/src/tools/diagonalize_h.irp.f
index c9ae2033..ffc53aa2 100644
--- a/src/tools/diagonalize_h.irp.f
+++ b/src/tools/diagonalize_h.irp.f
@@ -20,4 +20,5 @@ subroutine routine
  call diagonalize_CI
  print*,'N_det = ',N_det
  call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+ call print_mol_properties
 end
diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f
index 4fe1572c..0e67828e 100644
--- a/src/tools/print_energy.irp.f
+++ b/src/tools/print_energy.irp.f
@@ -14,5 +14,6 @@ end
 
 subroutine run
  implicit none
-  print *,  psi_energy + nuclear_repulsion
+ call print_mol_properties
+ print *,  psi_energy + nuclear_repulsion
 end