Commit: d1feb747d7a486b4235ac2c71a6263f86e1796fd - MolDS (git)

Commit MetaInfo

• Revision: d1feb747d7a486b4235ac2c71a6263f86e1796fd (tree)
• Time: 2014-01-17 17:23:20
• Author: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Merge trunk into branch automake. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1657 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: doc/README.txt
• modified: src/Makefile
• modified: src/mndo/Mndo.cpp
• modified: src/optimization/BFGS.cpp
• modified: src/wrappers/Blas.cpp
• modified: src/wrappers/Blas.h
• modified: src/zindo/ZindoS.cpp
• modified: test/c2h6_am1_davidsonCIS_singlet.dat
• modified: test/c2h6_am1_davidsonCIS_singlet_force.dat
• modified: test/c2h6_am1_directCIS_singlet.dat
• modified: test/c2h6_am1_directCIS_singlet_force.dat
• modified: test/c2h6_mndo_davidsonCIS_singlet.dat
• modified: test/c2h6_mndo_davidsonCIS_singlet_force.dat
• modified: test/c2h6_mndo_directCIS_singlet.dat
• modified: test/c2h6_mndo_directCIS_singlet_force.dat
• modified: test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat
• modified: test/c2h6_pm3_davidsonCIS_singlet.dat
• modified: test/c2h6_pm3_davidsonCIS_singlet_force.dat
• modified: test/c2h6_pm3_directCIS_singlet.dat
• modified: test/c2h6_pm3_directCIS_singlet_MC.dat
• modified: test/c2h6_pm3_directCIS_singlet_force.dat
• modified: test/c2h6_pm3pddg_davidsonCIS_singlet.dat
• modified: test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat
• modified: test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat
• modified: test/c2h6_pm3pddg_directCIS_singlet.dat
• modified: test/c2h6_pm3pddg_directCIS_singlet_force.dat
• modified: test/c2h6_pm3pddg_opt_bfgs.dat
• modified: test/c2h6_zindos_davidsonCIS_singlet.dat
• modified: test/c2h6_zindos_directCIS_singlet.dat
• modified: test/c2h6_zindos_directCIS_singlet_force.dat
• modified: test/c2h6_zindos_force.dat
• modified: test/c4h4s_zindos_directCIS_singlet.dat
• modified: test/ch4_am1_davidsonCIS_singlet.dat
• modified: test/ch4_am1_directCIS_singlet.dat
• modified: test/ch4_mndo_davidsonCIS_singlet.dat
• modified: test/ch4_mndo_directCIS_singlet.dat
• modified: test/ch4_pm3_davidsonCIS_singlet.dat
• modified: test/ch4_pm3_directCIS_singlet.dat
• modified: test/ch4_zindos_davidsonCIS_singlet.dat
• modified: test/ch4_zindos_directCIS_singlet.dat
• modified: test/h2o_zindos_directCIS_singlet.dat
• modified: test/h2s_zindos_davidsonCIS_singlet.dat
• modified: test/h2s_zindos_directCIS_singlet.dat

Incremental Difference

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -457,7 +457,10 @@ HOW TO WRITE INPUT:
        including between excited states would be calculated. 
        Otherwise "no", transition dipole moments from ground state to each excited state are calculated.
        The center of the transition dipole moments is same with 
-       the center of the dipole moment of the ground state.
+       the center of the dipole moment of the ground state. 
+       The dipole moments and transition dipole moments are calculated 
+       with GTO expansion of STO orbiltals(ST0-6G in [S_1970] is used).
+       Besides, oscillator strength is also shown with each transition dipole moment.
 
        "mulliken" is a option of mulliken popultaion analysis of the excited state.
        When "mulliken x" is included in CIS-directive, the mulliken popultaion of xth excited state is calculated.

--- a/src/Makefile
+++ b/src/Makefile
@@ -1,4 +1,5 @@
 #//************************************************************************//
+#// Copyright (C) 2011-2014 Mikiya Fujii                                   //
 #// Copyright (C) 2012-2014 Katsuhiko Nishimra                             // 
 #//                                                                        // 
 #// This file is part of MolDS.                                            // 
@@ -16,43 +17,49 @@
 #// You should have received a copy of the GNU General Public License      // 
 #// along with MolDS.  If not, see <http://www.gnu.org/licenses/>.         // 
 #//************************************************************************//
-
-.PHONY: all clean distclean
-CONFIGURE_OPTIONS =
-CFLAGS =
-CXXFLAGS =
-LDFLAGS =
-override CXXFLAGS += $(CFLAGS)
-ifeq ($(OPENBLASDIR),)
-   ifeq ($(BLASLIB),openblas)
-      override CONFIGURE_OPTIONS += --with-blas=openblas
-   endif
-else
-   override CONFIGURE_OPTIONS += --with-openblas=$(OPENBLASDIR)
+CC = mpiicpc
+CFLAGS = -O0
+override CFLAGS += -openmp -DMKL_INT=intptr_t
+ifeq ($(INTEL), 64)
+override CFLAGS += -DMKL_ILP64
 endif
-
-ifeq ($(BOOSTDIR),)
+BOOST_TOP_DIR = /usr/local/boost/
+BOOST_INC_DIR = $(BOOST_TOP_DIR)/include/
+BOOST_LIB_DIR = $(BOOST_TOP_DIR)/lib/
+BOOST_LIBS    = -lboost_serialization -lboost_mpi -lboost_thread -lboost_system
+LIBSBASE = -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
+ifeq ($(INTEL), 64)
+LIBS = -lmkl_intel_ilp64 $(LIBSBASE) $(BOOST_LIBS)
 else
-   override CONFIGURE_OPTIONS += --with-boost=$(BOOSTDIR)
+LIBS = -lmkl_intel       $(LIBSBASE) $(BOOST_LIBS)
 endif
+EXENAME = molds
+DEPFILE = obj/objfile.dep
+LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR)
+THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST))
+
+ALL_CPP_FILES  =          base/Enums.cpp                   base/PrintController.cpp base/MolDSException.cpp                                     base/MallocerFreer.cpp              mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/RealSphericalHarmonicsIndex.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/Znatom.cpp base/atoms/ghost/Ghost.cpp base/atoms/ghost/GhostHatom.cpp base/atoms/ghost/GhostLiatom.cpp base/atoms/ghost/GhostCatom.cpp base/atoms/ghost/GhostNatom.cpp base/atoms/ghost/GhostOatom.cpp base/atoms/ghost/GhostSatom.cpp base/atoms/ghost/GhostZnatom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp                            cndo/Cndo2.cpp                                    indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp  base/MolDS.cpp     Main.cpp
+ALL_HEAD_FILES = config.h base/Enums.h   base/Uncopyable.h base/PrintController.h   base/MolDSException.h   base/containers/ThreadSafeQueue.h   base/MallocerFreer.h   mpi/MpiInt.h mpi/MpiProcess.h   mpi/AsyncCommunicator.h   wrappers/Blas.h   wrappers/Lapack.h   base/Utilities.h   base/MathUtilities.h   base/EularAngle.h   base/Parameters.h   base/RealSphericalHarmonicsIndex.h   base/atoms/Atom.h   base/atoms/Hatom.h   base/atoms/Liatom.h   base/atoms/Catom.h   base/atoms/Natom.h   base/atoms/Oatom.h   base/atoms/Satom.h   base/atoms/Znatom.h   base/atoms/ghost/Ghost.h   base/atoms/ghost/GhostHatom.h   base/atoms/ghost/GhostLiatom.h   base/atoms/ghost/GhostCatom.h   base/atoms/ghost/GhostNatom.h   base/atoms/ghost/GhostOatom.h   base/atoms/ghost/GhostSatom.h   base/atoms/ghost/GhostZnatom.h   base/atoms/mm/EnvironmentalPointCharge.h   base/factories/AtomFactory.h   base/Molecule.h   base/InputParser.h   base/GTOExpansionSTO.h   base/loggers/MOLogger.h   base/loggers/DensityLogger.h   base/loggers/HoleDensityLogger.h   base/loggers/ParticleDensityLogger.h   base/ElectronicStructure.h cndo/Cndo2.h   cndo/ReducedOverlapAOsParameters.h indo/Indo.h   zindo/ZindoS.h   mndo/Mndo.h   am1/Am1.h   am1/Am1D.h   pm3/Pm3.h   pm3/Pm3D.h   pm3/Pm3Pddg.h   base/factories/ElectronicStructureFactory.h   md/MD.h   mc/MC.h   rpmd/RPMD.h   nasco/NASCO.h   optimization/Optimizer.h   optimization/ConjugateGradient.h   optimization/SteepestDescent.h   optimization/BFGS.h   optimization/GEDIIS.h   base/factories/OptimizerFactory.h    base/MolDS.h
+ALL_OBJ_FILES  =           obj/Enums.o                      obj/PrintController.o    obj/MolDSException.o                                        obj/MallocerFreer.o                obj/MpiProcess.o   obj/AsyncCommunicator.o        obj/Blas.o        obj/Lapack.o    obj/Utilities.o    obj/MathUtilities.o    obj/EularAngle.o    obj/Parameters.o    obj/RealSphericalHarmonicsIndex.o          obj/Atom.o          obj/Hatom.o          obj/Liatom.o          obj/Catom.o          obj/Natom.o          obj/Oatom.o          obj/Satom.o          obj/Znatom.o                obj/Ghost.o             obj/GhostHatom.o                   obj/GhostLiatom.o                obj/GhostCatom.o                obj/GhostNatom.o                obj/GhostOatom.o                obj/GhostSatom.o                obj/GhostZnatom.o             obj/EnvironmentalPointCharge.o              obj/AtomFactory.o    obj/Molecule.o    obj/InputParser.o    obj/GTOExpansionSTO.o            obj/MOLogger.o            obj/DensityLogger.o            obj/HoleDensityLogger.o            obj/ParticleDensityLogger.o                               obj/Cndo2.o                                       obj/Indo.o     obj/ZindoS.o    obj/Mndo.o   obj/Am1.o   obj/Am1D.o   obj/Pm3.o   obj/Pm3D.o   obj/Pm3Pddg.o              obj/ElectronicStructureFactory.o  obj/MD.o  obj/MC.o    obj/RPMD.o     obj/NASCO.o            obj/Optimizer.o            obj/ConjugateGradient.o            obj/SteepestDescent.o            obj/BFGS.o            obj/GEDIIS.o              obj/OptimizerFactory.o     obj/MolDS.o   obj/Main.o
 
-OUTPUT=molds
+$(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES)
+	$(CC) -o $@ $(LDFLAGS) -L$(BOOST_LIB_DIR) $(ALL_OBJ_FILES) $(LIBS)
 
-all: $(OUTPUT)
+-include $(DEPFILE)
 
-build/Makefile:
-	mkdir -p build
-	cd build; \
-	../configure $(CONFIGURE_OPTIONS) CXXFLAGS='$(CXXFLAGS)' LDFLAGS='$(LDFLAGS)'
+.PHONY: depend
+depend:
+	-rm -f $(DEPFILE)
+	+make -f $(THIS_MAKEFILE) $(DEPFILE)
 
-build/$(OUTPUT): build/Makefile $(wildcard *.cpp) $(wildcard */*.cpp) $(wildcard */*.h)
-	+make -C build
+$(DEPFILE): $(THIS_MAKEFILE) $(ALL_CPP_FILES) $(ALL_HEAD_FILES)
+	$(CC) -MM $(ALL_CPP_FILES) -I$(BOOST_INC_DIR) | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($$*\)\.o[ :]*/\1.o : /g' > $(DEPFILE)
 
-$(OUTPUT): build/$(OUTPUT)
-	install $< $@
+$(ALL_OBJ_FILES):
+	$(CC) -I$(BOOST_INC_DIR) -o $@ $< $(CFLAGS) -c
 
+.PHONY: clean
 clean:
-	+make -C build clean
+	-rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE)
 
-distclean:
-	rm -rf build $(OUTPUT)
+all: clean depend $(EXENAME)

--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -3554,6 +3554,7 @@ void Mndo::CalcTwoElecsTwoAtomCores(double****** twoElecsTwoAtomCores,
       throw MolDSException(this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix);
    }
 #endif
+   OrbitalType twoElecLimit = dxy;
    int totalNumberAtoms = molecule.GetAtomVect().size();
    MallocerFreer::GetInstance()->Initialize<double>(twoElecsTwoAtomCores, 
                                                     totalNumberAtoms,
@@ -3623,7 +3624,6 @@ void Mndo::CalcTwoElecsTwoAtomCores(double****** twoElecsTwoAtomCores,
       if(errorStream.str().empty()){
          if(a<totalNumberAtoms-1){
             int b = a+1;
-            OrbitalType twoElecLimit = dxy;
             int numBuff = (twoElecLimit+1)*twoElecLimit/2;
             int num = (totalNumberAtoms-b)*numBuff*numBuff;
             asyncCommunicator.SetBroadcastedMessage(&this->twoElecsTwoAtomCoresMpiBuff[a][b][0][0], num, calcRank);
@@ -3674,6 +3674,7 @@ void Mndo::CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores,
 #endif
    int totalNumberAtoms = molecule.GetAtomVect().size();
    int totalNumberEpcs  = molecule.GetEpcVect().size();
+   OrbitalType twoElecLimit = dxy;
    MallocerFreer::GetInstance()->Initialize<double>(twoElecsAtomEpcCores, 
                                                     totalNumberAtoms,
                                                     totalNumberEpcs,
@@ -3745,7 +3746,6 @@ void Mndo::CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores,
       if(errorStream.str().empty()){
          if(a<totalNumberAtoms-1){
             int b = 0;
-            OrbitalType twoElecLimit = dxy;
             int numBuff = (twoElecLimit+1)*twoElecLimit/2;
             int num = totalNumberEpcs*numBuff*numBuff;
             asyncCommunicator.SetBroadcastedMessage(&this->twoElecsAtomEpcCoresMpiBuff[a][b][0][0], num, calcRank);
@@ -4726,6 +4726,7 @@ void Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(
 // See Apendix in [DT_1977]
 // Orbital mu and nu belong atom A, 
 // orbital lambda and sigma belong atomB.
+// d-orbital can not be calculated.
 double Mndo::GetNddoRepulsionIntegral(const Atom& atomA, 
                                       OrbitalType mu, 
                                       OrbitalType nu,

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -185,6 +185,9 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
 
          this->UpdateTrustRadius(trustRadius, approximateChange, lineSearchInitialEnergy, lineSearchCurrentEnergy);
 
+         matrixForce = electronicStructure->GetForce(elecState);
+         vectorForce = &matrixForce[0][0];
+
          // check convergence
          if(this->SatisfiesConvergenceCriterion(matrixForce,
                   molecule,
@@ -207,9 +210,6 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
             lineSearchCurrentEnergy = lineSearchInitialEnergy;
          }
 
-         matrixForce = electronicStructure->GetForce(elecState);
-         vectorForce = &matrixForce[0][0];
-
          // Update Hessian
          this->UpdateHessian(matrixHessian, dimension, vectorForce, vectorOldForce, &matrixDisplacement[0][0]);
 
@@ -287,11 +287,7 @@ void BFGS::CalcRFOStep(double* vectorStep,
          }
          //
          // Calculate size of the RFO step
-         normStep = 0;
-         for(int i=0;i<dimension;i++){
-            normStep += vectorStep[i] * vectorStep[i];
-         }
-         normStep = sqrt(normStep);
+         normStep = MolDS_wrappers::Blas::GetInstance()->Dnrm2(dimension, vectorStep);
 
          this->OutputLog(boost::format(this->formatLowestHessianEigenvalue)    % vectorEigenValues[0]);
          this->OutputLog(boost::format(this->format2ndLowestHessianEigenvalue) % vectorEigenValues[1]);

--- a/src/wrappers/Blas.cpp
+++ b/src/wrappers/Blas.cpp
@@ -134,6 +134,25 @@ double Blas::Ddot(molds_blas_int n,
    return cblas_ddot(n, x, incrementX, y, incrementY);
 }
 
+// returns sqrt(sum(Xi^2))
+// vectorX: n-vector
+double Blas::Dnrm2(molds_blas_int n,
+                   double const* vectorX) const{
+   molds_blas_int incrementX = 1;
+   return this->Dnrm2(n,vectorX,incrementX);
+}
+// returns sqrt(sum(Xi^2))
+// vectorX: n-vector
+double Blas::Dnrm2(molds_blas_int n,
+                   double const* vectorX,
+                   molds_blas_int incrementX) const{
+   if(n<=0 || vectorX == NULL || incrementX <= 0){
+      return 0.0;
+   }
+   double* x=const_cast<double*>(vectorX);
+   return cblas_dnrm2(n,x,incrementX);
+}
+
 // returns max(abs(vectorX[i]))
 //    vectorX: n-vector
 double Blas::Damax(molds_blas_int n,

--- a/src/wrappers/Blas.h
+++ b/src/wrappers/Blas.h
@@ -62,6 +62,11 @@ public:
    double Ddot(molds_blas_int n,
                double const* vectorX, molds_blas_int incrementX,
                double const* vectorY, molds_blas_int incrementY)const;
+   double Dnrm2(molds_blas_int n,
+                double const* vectorX) const;
+   double Dnrm2(molds_blas_int n,
+                double const* vectorX,
+                molds_blas_int incrementX) const;
    double Damax(molds_blas_int n,
                       double const* vectorX) const;
    double Damax(molds_blas_int n,

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -203,7 +203,7 @@ void ZindoS::SetMessages(){
    this->messageTotalDipoleMoment = "Total dipole moment:";
    this->messageElectronicDipoleMomentsTitle = "\t\t\t\t\t| i-th eigenstate |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |\t\t|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |\n";
    this->messageElectronicDipoleMoment = "Electronic dipole moment:";
-   this->messageTransitionDipoleMomentsTitle = "\t\t\t\t\t| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |\t\t|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |\n";
+   this->messageTransitionDipoleMomentsTitle = "\t\t\t\t\t| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |\t\t|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |\n";
    this->messageTransitionDipoleMoment = "Transition dipole moment:";
 
 }
@@ -610,6 +610,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt(const Atom& atomA, OrbitalType orbita
       gammaAA = atomA.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalA == dxy ||
            orbitalA == dyz ||
            orbitalA == dzz ||
@@ -634,6 +635,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt(const Atom& atomA, OrbitalType orbita
       gammaBB = atomB.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalB == dxy ||
            orbitalB == dyz ||
            orbitalB == dzz ||
@@ -684,6 +686,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt1stDerivative(const Atom& atomA,
       gammaAA = atomA.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalA == dxy ||
            orbitalA == dyz ||
            orbitalA == dzz ||
@@ -708,6 +711,7 @@ double ZindoS::GetNishimotoMatagaTwoEleInt1stDerivative(const Atom& atomA,
       gammaBB = atomB.GetZindoF0ss();
    }
    /*
+   // ToDo: d-orbitals.
    else if(orbitalB == dxy ||
            orbitalB == dyz ||
            orbitalB == dzz ||
@@ -1935,7 +1939,12 @@ void ZindoS::OutputCISTransitionDipole() const{
             temp += pow(this->electronicTransitionDipoleMoments[to][from][YAxis],2.0);
             temp += pow(this->electronicTransitionDipoleMoments[to][from][ZAxis],2.0);
             magnitude = sqrt(temp);
-            this->OutputLog(boost::format("\t%s\t%d -> %d\t\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n") 
+            double dE = this->excitedEnergies[to-1];
+            if(from != groundState){
+               dE -= this->excitedEnergies[from-1];
+            }
+            double oscillatorStrength = 2.0*dE*magnitude*magnitude/3.0;
+            this->OutputLog(boost::format("\t%s\t%d -> %d\t\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\t%e\n") 
                % this->messageTransitionDipoleMoment
                % from
                % to
@@ -1946,7 +1955,8 @@ void ZindoS::OutputCISTransitionDipole() const{
                % (this->electronicTransitionDipoleMoments[to][from][XAxis]/debye2AU)
                % (this->electronicTransitionDipoleMoments[to][from][YAxis]/debye2AU)
                % (this->electronicTransitionDipoleMoments[to][from][ZAxis]/debye2AU)
-               % (magnitude/debye2AU));
+               % (magnitude/debye2AU)
+               % oscillatorStrength);
          }
       }
    }

--- a/test/c2h6_am1_davidsonCIS_singlet.dat
+++ b/test/c2h6_am1_davidsonCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:53  <<<<<
 
 
 **********  START: Parse input  **********
@@ -121,13 +121,13 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029984e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579942e-02
 
-	Elapsed time(omp) for the SCF = 0.032359[s].
+	Elapsed time(omp) for the SCF = 0.014624[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.044576[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027377[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -231,26 +231,26 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	3	-2.504951e-02	-4.922167e-02	3.950662e-02	6.790452e-02		-6.366952e-02	-1.251090e-01	1.004158e-01	1.725961e-01
 	Electronic dipole moment:	4	1.217336e-01	5.161085e-02	3.581632e-03	1.322708e-01		3.094160e-01	1.311817e-01	9.103602e-03	3.361990e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00
-	Transition dipole moment:	0 -> 2		-7.721138e-02	-1.176167e-01	-1.418935e+00	1.425893e+00		-1.962518e-01	-2.989520e-01	-3.606574e+00	3.624260e+00
-	Transition dipole moment:	0 -> 3		3.114099e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915252e-01	3.244079e+00	-4.410226e-01	3.368243e+00
-	Transition dipole moment:	0 -> 4		9.497063e-02	2.198210e-01	1.478815e-01	2.814420e-01		2.413913e-01	5.587292e-01	3.758774e-01	7.153544e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00	9.684469e-02
+	Transition dipole moment:	0 -> 2		-7.721138e-02	-1.176167e-01	-1.418935e+00	1.425893e+00		-1.962518e-01	-2.989520e-01	-3.606574e+00	3.624260e+00	4.169510e-01
+	Transition dipole moment:	0 -> 3		3.114099e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915252e-01	3.244079e+00	-4.410226e-01	3.368243e+00	3.646421e-01
+	Transition dipole moment:	0 -> 4		9.497063e-02	2.198210e-01	1.478815e-01	2.814420e-01		2.413913e-01	5.587292e-01	3.758774e-01	7.153544e-01	1.651023e-02
 
 
-	Elapsed time(omp) for the CIS = 0.186282[s].
+	Elapsed time(omp) for the CIS = 0.126751[s].
 **********  DONE: AM1-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.248520[MB].
+		Max Heap: 0.322552[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.21[s].  <<<<<
-     >>>>>  Elapsed time: 1[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.221451[s].  <<<<<
+     >>>>>  CPU time: 0.144382[s].  <<<<<
+     >>>>>  Elapsed time: 0[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.142844[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_am1_davidsonCIS_singlet_force.dat
+++ b/test/c2h6_am1_davidsonCIS_singlet_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:4  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:54  <<<<<
 
 
 **********  START: Parse input  **********
@@ -128,13 +128,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029984e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579942e-02
 
-	Elapsed time(omp) for the SCF = 0.033429[s].
+	Elapsed time(omp) for the SCF = 0.014484[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.058530[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027224[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -238,14 +238,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-2.504951e-02	-4.922167e-02	3.950662e-02	6.790452e-02		-6.366952e-02	-1.251090e-01	1.004158e-01	1.725961e-01
 	Electronic dipole moment:	4	1.217336e-01	5.161085e-02	3.581632e-03	1.322708e-01		3.094160e-01	1.311817e-01	9.103602e-03	3.361990e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00
-	Transition dipole moment:	0 -> 2		-7.721138e-02	-1.176167e-01	-1.418935e+00	1.425893e+00		-1.962518e-01	-2.989520e-01	-3.606574e+00	3.624260e+00
-	Transition dipole moment:	0 -> 3		3.114099e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915252e-01	3.244079e+00	-4.410226e-01	3.368243e+00
-	Transition dipole moment:	0 -> 4		9.497063e-02	2.198210e-01	1.478815e-01	2.814420e-01		2.413913e-01	5.587292e-01	3.758774e-01	7.153544e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00	9.684469e-02
+	Transition dipole moment:	0 -> 2		-7.721138e-02	-1.176167e-01	-1.418935e+00	1.425893e+00		-1.962518e-01	-2.989520e-01	-3.606574e+00	3.624260e+00	4.169510e-01
+	Transition dipole moment:	0 -> 3		3.114099e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915252e-01	3.244079e+00	-4.410226e-01	3.368243e+00	3.646421e-01
+	Transition dipole moment:	0 -> 4		9.497063e-02	2.198210e-01	1.478815e-01	2.814420e-01		2.413913e-01	5.587292e-01	3.758774e-01	7.153544e-01	1.651023e-02
 
 
-	Elapsed time(omp) for the CIS = 0.631268[s].
+	Elapsed time(omp) for the CIS = 0.125916[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -339,13 +339,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029912e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579913e-02
 
-	Elapsed time(omp) for the SCF = 0.062587[s].
+	Elapsed time(omp) for the SCF = 0.004297[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.096657[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027251[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -416,7 +416,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	  4-th excited: norm of the residual = 5.679234e-06
 
 	Davidson iter=11
-	  1-th excited: norm of the residual = 7.024988e-08
+	  1-th excited: norm of the residual = 7.024987e-08
 	  2-th excited: norm of the residual = 2.472438e-08
 	  3-th excited: norm of the residual = 6.054997e-08
 	  4-th excited: norm of the residual = 2.778852e-07
@@ -449,14 +449,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-2.504112e-02	-4.922357e-02	3.950811e-02	6.790367e-02		-6.364820e-02	-1.251139e-01	1.004196e-01	1.725939e-01
 	Electronic dipole moment:	4	1.217186e-01	5.160375e-02	3.590327e-03	1.322545e-01		3.093779e-01	1.311637e-01	9.125704e-03	3.361575e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.401299e-01	-2.929499e-01	-6.175113e-02	7.066818e-01		-1.627048e+00	-7.446045e-01	-1.569557e-01	1.796206e+00
-	Transition dipole moment:	0 -> 2		-7.716440e-02	-1.176130e-01	-1.419108e+00	1.426063e+00		-1.961324e-01	-2.989424e-01	-3.607013e+00	3.624690e+00
-	Transition dipole moment:	0 -> 3		3.112063e-01	1.276511e+00	-1.735377e-01	1.325310e+00		7.910078e-01	3.244568e+00	-4.410890e-01	3.368602e+00
-	Transition dipole moment:	0 -> 4		9.495407e-02	2.200107e-01	1.480542e-01	2.816754e-01		2.413492e-01	5.592116e-01	3.763163e-01	7.159476e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.401299e-01	-2.929499e-01	-6.175113e-02	7.066818e-01		-1.627048e+00	-7.446045e-01	-1.569557e-01	1.796206e+00	9.685839e-02
+	Transition dipole moment:	0 -> 2		-7.716440e-02	-1.176130e-01	-1.419108e+00	1.426063e+00		-1.961324e-01	-2.989424e-01	-3.607013e+00	3.624690e+00	4.170463e-01
+	Transition dipole moment:	0 -> 3		3.112063e-01	1.276511e+00	-1.735377e-01	1.325310e+00		7.910078e-01	3.244568e+00	-4.410890e-01	3.368602e+00	3.647162e-01
+	Transition dipole moment:	0 -> 4		9.495407e-02	2.200107e-01	1.480542e-01	2.816754e-01		2.413492e-01	5.592116e-01	3.763163e-01	7.159476e-01	1.653743e-02
 
 
-	Elapsed time(omp) for the CIS = 0.455132[s].
+	Elapsed time(omp) for the CIS = 0.124553[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -467,7 +467,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.216943e+01	-3.311496e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	2.983706e-07	8.119141e-06
+		Error:            	2.983706e-07	8.119143e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	7.725356e-06	3.779300e-02	-7.257202e-08		4.088082e-06	1.999920e-02	-3.840346e-08
@@ -503,7 +503,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
 	SCF iter 0	4.610785e-06	0.000000e+00			
 	SCF iter 1	1.451265e-06	1.614795e-05			
-	SCF iter 2	5.111384e-07	5.347786e-06			
+	SCF iter 2	5.111385e-07	5.347786e-06			
 
 
 
@@ -552,13 +552,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029908e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579965e-02
 
-	Elapsed time(omp) for the SCF = 0.050958[s].
+	Elapsed time(omp) for the SCF = 0.004611[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.085670[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026871[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -626,7 +626,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	  1-th excited: norm of the residual = 7.844659e-08
 	  2-th excited: norm of the residual = 1.347626e-06
 	  3-th excited: norm of the residual = 6.335232e-07
-	  4-th excited: norm of the residual = 5.459037e-06
+	  4-th excited: norm of the residual = 5.459036e-06
 
 	Davidson iter=11
 	  1-th excited: norm of the residual = 6.695131e-08
@@ -662,14 +662,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-2.501908e-02	-4.922277e-02	3.952572e-02	6.790522e-02		-6.359217e-02	-1.251118e-01	1.004644e-01	1.725979e-01
 	Electronic dipole moment:	4	1.216731e-01	5.158744e-02	3.619203e-03	1.322071e-01		3.092622e-01	1.311222e-01	9.199099e-03	3.360369e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.403590e-01	-2.928518e-01	-6.172387e-02	7.068463e-01		-1.627631e+00	-7.443553e-01	-1.568865e-01	1.796624e+00
-	Transition dipole moment:	0 -> 2		-7.702064e-02	-1.176012e-01	-1.419631e+00	1.426574e+00		-1.957670e-01	-2.989126e-01	-3.608342e+00	3.625990e+00
-	Transition dipole moment:	0 -> 3		3.105901e-01	1.277110e+00	-1.736071e-01	1.325751e+00		7.894415e-01	3.246090e+00	-4.412653e-01	3.369723e+00
-	Transition dipole moment:	0 -> 4		9.488708e-02	2.205110e-01	1.485764e-01	2.823183e-01		2.411789e-01	5.604831e-01	3.776437e-01	7.175816e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.403590e-01	-2.928518e-01	-6.172387e-02	7.068463e-01		-1.627631e+00	-7.443553e-01	-1.568865e-01	1.796624e+00	9.689986e-02
+	Transition dipole moment:	0 -> 2		-7.702064e-02	-1.176012e-01	-1.419631e+00	1.426574e+00		-1.957670e-01	-2.989126e-01	-3.608342e+00	3.625990e+00	4.173356e-01
+	Transition dipole moment:	0 -> 3		3.105901e-01	1.277110e+00	-1.736071e-01	1.325751e+00		7.894415e-01	3.246090e+00	-4.412653e-01	3.369723e+00	3.649492e-01
+	Transition dipole moment:	0 -> 4		9.488708e-02	2.205110e-01	1.485764e-01	2.823183e-01		2.411789e-01	5.604831e-01	3.776437e-01	7.175816e-01	1.661251e-02
 
 
-	Elapsed time(omp) for the CIS = 0.383641[s].
+	Elapsed time(omp) for the CIS = 0.129073[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -680,7 +680,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.216945e+01	-3.311501e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	2.946161e-07	8.016975e-06
+		Error:            	2.946203e-07	8.017091e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	3.089896e-05	3.778845e-02	-2.902790e-07		1.635102e-05	1.999679e-02	-1.536090e-07
@@ -716,7 +716,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
 	SCF iter 0	7.605620e-06	0.000000e+00			
 	SCF iter 1	2.394682e-06	2.665929e-05			
-	SCF iter 2	8.436842e-07	8.833904e-06			
+	SCF iter 2	8.436841e-07	8.833904e-06			
 
 
 
@@ -765,13 +765,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029949e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.580089e-02
 
-	Elapsed time(omp) for the SCF = 0.043524[s].
+	Elapsed time(omp) for the SCF = 0.004484[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.070772[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027063[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -875,14 +875,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-2.498280e-02	-4.922017e-02	3.955632e-02	6.790779e-02		-6.349995e-02	-1.251052e-01	1.005422e-01	1.726044e-01
 	Electronic dipole moment:	4	1.215966e-01	5.156115e-02	3.668048e-03	1.321278e-01		3.090678e-01	1.310554e-01	9.323249e-03	3.358353e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.407394e-01	-2.926889e-01	-6.167849e-02	7.071195e-01		-1.628597e+00	-7.439412e-01	-1.567711e-01	1.797319e+00
-	Transition dipole moment:	0 -> 2		-7.678246e-02	-1.175819e-01	-1.420497e+00	1.427422e+00		-1.951616e-01	-2.988635e-01	-3.610545e+00	3.628146e+00
-	Transition dipole moment:	0 -> 3		3.095690e-01	1.278104e+00	-1.737228e-01	1.326485e+00		7.868461e-01	3.248617e+00	-4.415595e-01	3.371590e+00
-	Transition dipole moment:	0 -> 4		9.477492e-02	2.213382e-01	1.494429e-01	2.833832e-01		2.408939e-01	5.625857e-01	3.798459e-01	7.202884e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.407394e-01	-2.926889e-01	-6.167849e-02	7.071195e-01		-1.628597e+00	-7.439412e-01	-1.567711e-01	1.797319e+00	9.696874e-02
+	Transition dipole moment:	0 -> 2		-7.678246e-02	-1.175819e-01	-1.420497e+00	1.427422e+00		-1.951616e-01	-2.988635e-01	-3.610545e+00	3.628146e+00	4.178156e-01
+	Transition dipole moment:	0 -> 3		3.095690e-01	1.278104e+00	-1.737228e-01	1.326485e+00		7.868461e-01	3.248617e+00	-4.415595e-01	3.371590e+00	3.653372e-01
+	Transition dipole moment:	0 -> 4		9.477492e-02	2.213382e-01	1.494429e-01	2.833832e-01		2.408939e-01	5.625857e-01	3.798459e-01	7.202884e-01	1.673725e-02
 
 
-	Elapsed time(omp) for the CIS = 0.331580[s].
+	Elapsed time(omp) for the CIS = 0.125186[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -893,7 +893,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.216948e+01	-3.311509e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	2.291961e-07	6.236794e-06
+		Error:            	2.291963e-07	6.236799e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	6.951389e-05	3.778086e-02	-6.531050e-07		3.678517e-05	1.999277e-02	-3.456083e-07
@@ -930,7 +930,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	SCF iter 0	1.068009e-05	0.000000e+00			
 	SCF iter 1	3.367602e-06	3.746992e-05			
 	SCF iter 2	1.187925e-06	1.242242e-05			
-	SCF iter 3	4.522187e-07	4.265586e-06			
+	SCF iter 3	4.522187e-07	4.265585e-06			
 
 
 
@@ -979,13 +979,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029924e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.580181e-02
 
-	Elapsed time(omp) for the SCF = 0.045099[s].
+	Elapsed time(omp) for the SCF = 0.004764[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.071943[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026802[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -1058,7 +1058,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Davidson iter=11
 	  1-th excited: norm of the residual = 5.528442e-08
 	  2-th excited: norm of the residual = 2.664258e-08
-	  3-th excited: norm of the residual = 6.882473e-08
+	  3-th excited: norm of the residual = 6.882472e-08
 	  4-th excited: norm of the residual = 3.224154e-07
 
 
@@ -1089,14 +1089,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-2.493079e-02	-4.921561e-02	3.959891e-02	6.791019e-02		-6.336776e-02	-1.250936e-01	1.006504e-01	1.726105e-01
 	Electronic dipole moment:	4	1.214872e-01	5.152156e-02	3.737326e-03	1.320136e-01		3.087898e-01	1.309548e-01	9.499337e-03	3.355452e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.412718e-01	-2.924594e-01	-6.161449e-02	7.075015e-01		-1.629951e+00	-7.433578e-01	-1.566085e-01	1.798290e+00
-	Transition dipole moment:	0 -> 2		-7.644817e-02	-1.175539e-01	-1.421714e+00	1.428613e+00		-1.943119e-01	-2.987924e-01	-3.613638e+00	3.631173e+00
-	Transition dipole moment:	0 -> 3		3.081371e-01	1.279501e+00	-1.738829e-01	1.327519e+00		7.832067e-01	3.252167e+00	-4.419663e-01	3.374217e+00
-	Transition dipole moment:	0 -> 4		9.461220e-02	2.224878e-01	1.506548e-01	2.848669e-01		2.404803e-01	5.655076e-01	3.829264e-01	7.240596e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.412718e-01	-2.924594e-01	-6.161449e-02	7.075015e-01		-1.629951e+00	-7.433578e-01	-1.566085e-01	1.798290e+00	9.706500e-02
+	Transition dipole moment:	0 -> 2		-7.644817e-02	-1.175539e-01	-1.421714e+00	1.428613e+00		-1.943119e-01	-2.987924e-01	-3.613638e+00	3.631173e+00	4.184899e-01
+	Transition dipole moment:	0 -> 3		3.081371e-01	1.279501e+00	-1.738829e-01	1.327519e+00		7.832067e-01	3.252167e+00	-4.419663e-01	3.374217e+00	3.658834e-01
+	Transition dipole moment:	0 -> 4		9.461220e-02	2.224878e-01	1.506548e-01	2.848669e-01		2.404803e-01	5.655076e-01	3.829264e-01	7.240596e-01	1.691179e-02
 
 
-	Elapsed time(omp) for the CIS = 0.336133[s].
+	Elapsed time(omp) for the CIS = 0.125242[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -1107,7 +1107,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.216952e+01	-3.311521e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	3.309081e-07	9.004540e-06
+		Error:            	3.309043e-07	9.004435e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.235586e-04	3.777025e-02	-1.161020e-06		6.538440e-05	1.998716e-02	-6.143854e-07
@@ -1193,13 +1193,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029948e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.580354e-02
 
-	Elapsed time(omp) for the SCF = 0.049819[s].
+	Elapsed time(omp) for the SCF = 0.004722[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.066436[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026793[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -1303,14 +1303,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-2.486279e-02	-4.920838e-02	3.965212e-02	6.791107e-02		-6.319493e-02	-1.250752e-01	1.007856e-01	1.726128e-01
 	Electronic dipole moment:	4	1.213449e-01	5.146936e-02	3.827298e-03	1.318648e-01		3.084281e-01	1.308221e-01	9.728022e-03	3.351671e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.419542e-01	-2.921654e-01	-6.153257e-02	7.079916e-01		-1.631685e+00	-7.426104e-01	-1.564002e-01	1.799535e+00
-	Transition dipole moment:	0 -> 2		-7.602240e-02	-1.175187e-01	-1.423270e+00	1.430135e+00		-1.932297e-01	-2.987028e-01	-3.617592e+00	3.635042e+00
-	Transition dipole moment:	0 -> 3		3.063121e-01	1.281283e+00	-1.740896e-01	1.328842e+00		7.785678e-01	3.256698e+00	-4.424917e-01	3.377580e+00
-	Transition dipole moment:	0 -> 4		9.440296e-02	2.239611e-01	1.521975e-01	2.867657e-01		2.399484e-01	5.692526e-01	3.868474e-01	7.288859e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.419542e-01	-2.921654e-01	-6.153257e-02	7.079916e-01		-1.631685e+00	-7.426104e-01	-1.564002e-01	1.799535e+00	9.718859e-02
+	Transition dipole moment:	0 -> 2		-7.602240e-02	-1.175187e-01	-1.423270e+00	1.430135e+00		-1.932297e-01	-2.987028e-01	-3.617592e+00	3.635042e+00	4.193524e-01
+	Transition dipole moment:	0 -> 3		3.063121e-01	1.281283e+00	-1.740896e-01	1.328842e+00		7.785678e-01	3.256698e+00	-4.424917e-01	3.377580e+00	3.665834e-01
+	Transition dipole moment:	0 -> 4		9.440296e-02	2.239611e-01	1.521975e-01	2.867657e-01		2.399484e-01	5.692526e-01	3.868474e-01	7.288859e-01	1.713646e-02
 
 
-	Elapsed time(omp) for the CIS = 0.307549[s].
+	Elapsed time(omp) for the CIS = 0.124254[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -1321,7 +1321,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.216957e+01	-3.311535e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	3.183379e-07	8.662485e-06
+		Error:            	3.183379e-07	8.662486e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.930172e-04	3.775662e-02	-1.813996e-06		1.021403e-04	1.997994e-02	-9.599254e-07
@@ -1353,14 +1353,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	========== DONE: MD step 5
 **********  DONE: Molecular dynamics  **********
 	Summary for memory usage:
-		Max Heap: 0.261504[MB].
+		Max Heap: 0.326192[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 7.24[s].  <<<<<
-     >>>>>  Elapsed time: 8[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 7.38925[s].  <<<<<
+     >>>>>  CPU time: 1.39663[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 1.3919[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_am1_directCIS_singlet.dat
+++ b/test/c2h6_am1_directCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:55  <<<<<
 
 
 **********  START: Parse input  **********
@@ -118,13 +118,13 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029984e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579942e-02
 
-	Elapsed time(omp) for the SCF = 0.028534[s].
+	Elapsed time(omp) for the SCF = 0.014264[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.037763[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027456[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -287,71 +287,71 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
 	Electronic dipole moment:	48	-4.475220e-02	-8.798243e-02	6.074831e-02	1.159052e-01		-1.137488e-01	-2.236291e-01	1.544068e-01	2.946018e-01
 	Electronic dipole moment:	49	-2.226801e-02	-1.223824e-02	-8.964510e-03	2.694441e-02		-5.659966e-02	-3.110652e-02	-2.278552e-02	6.848588e-02
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00
-	Transition dipole moment:	0 -> 2		7.721137e-02	1.176167e-01	1.418935e+00	1.425893e+00		1.962518e-01	2.989520e-01	3.606574e+00	3.624260e+00
-	Transition dipole moment:	0 -> 3		3.114098e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915250e-01	3.244078e+00	-4.410226e-01	3.368243e+00
-	Transition dipole moment:	0 -> 4		9.497044e-02	2.198209e-01	1.478815e-01	2.814419e-01		2.413908e-01	5.587291e-01	3.758773e-01	7.153541e-01
-	Transition dipole moment:	0 -> 5		1.048967e-03	6.578462e-02	-9.108403e-02	1.123611e-01		2.666208e-03	1.672078e-01	-2.315126e-01	2.855935e-01
-	Transition dipole moment:	0 -> 6		4.900584e-02	1.430289e-02	-9.649647e-01	9.663141e-01		1.245604e-01	3.635432e-02	-2.452696e+00	2.456126e+00
-	Transition dipole moment:	0 -> 7		2.441912e-01	-3.814962e-01	-6.113088e-01	7.608332e-01		6.206723e-01	-9.696668e-01	-1.553792e+00	1.933846e+00
-	Transition dipole moment:	0 -> 8		9.532879e-01	-1.047424e+00	1.506164e-01	1.424269e+00		2.423017e+00	-2.662288e+00	3.828287e-01	3.620130e+00
-	Transition dipole moment:	0 -> 9		1.426150e+00	3.311734e-01	-4.748450e-02	1.464866e+00		3.624912e+00	8.417589e-01	-1.206936e-01	3.723320e+00
-	Transition dipole moment:	0 -> 10		1.682476e-04	-6.885925e-02	3.482639e-03	6.894747e-02		4.276429e-04	-1.750228e-01	8.851987e-03	1.752470e-01
-	Transition dipole moment:	0 -> 11		-5.413737e-02	4.936624e-01	-4.934529e-02	4.990675e-01		-1.376035e-01	1.254765e+00	-1.254233e-01	1.268503e+00
-	Transition dipole moment:	0 -> 12		1.534599e-02	-1.256306e-01	-1.739146e-02	1.277537e-01		3.900564e-02	-3.193211e-01	-4.420468e-02	3.247175e-01
-	Transition dipole moment:	0 -> 13		-2.091193e-02	4.809075e-02	2.433686e-01	2.489544e-01		-5.315283e-02	1.222345e-01	6.185814e-01	6.327792e-01
-	Transition dipole moment:	0 -> 14		4.077377e-03	3.049688e-02	-9.848838e-03	3.230610e-02		1.036366e-02	7.751536e-02	-2.503325e-02	8.211394e-02
-	Transition dipole moment:	0 -> 15		-3.342084e-03	9.167687e-03	1.721328e-02	1.978669e-02		-8.494732e-03	2.330194e-02	4.375181e-02	5.029276e-02
-	Transition dipole moment:	0 -> 16		-2.231654e-02	-1.476447e-02	-3.087363e-01	3.098937e-01		-5.672300e-02	-3.752755e-02	-7.847296e-01	7.876715e-01
-	Transition dipole moment:	0 -> 17		-6.796796e-02	-3.470947e-01	3.087141e-02	3.550315e-01		-1.727574e-01	-8.822268e-01	7.846730e-02	9.024003e-01
-	Transition dipole moment:	0 -> 18		-9.527331e-03	-5.010759e-02	-1.463096e-02	5.306228e-02		-2.421606e-02	-1.273608e-01	-3.718819e-02	1.348709e-01
-	Transition dipole moment:	0 -> 19		2.319116e-03	5.685853e-03	-7.751830e-03	9.889291e-03		5.894605e-03	1.445200e-02	-1.970319e-02	2.513608e-02
-	Transition dipole moment:	0 -> 20		1.050196e-01	-8.637560e-02	-2.220293e-02	1.377782e-01		2.669331e-01	-2.195449e-01	-5.643423e-02	3.501972e-01
-	Transition dipole moment:	0 -> 21		4.088706e-03	4.601403e-03	3.226534e-04	6.163971e-03		1.039246e-02	1.169560e-02	8.201032e-04	1.566725e-02
-	Transition dipole moment:	0 -> 22		-6.758914e-03	-1.087058e-03	-5.921263e-03	9.051296e-03		-1.717945e-02	-2.763026e-03	-1.505035e-02	2.300611e-02
-	Transition dipole moment:	0 -> 23		-1.144387e-02	8.444055e-04	-1.294501e-03	1.154777e-02		-2.908743e-02	2.146265e-03	-3.290294e-03	2.935151e-02
-	Transition dipole moment:	0 -> 24		-2.579466e-03	-3.252884e-04	1.185384e-02	1.213561e-02		-6.556349e-03	-8.268008e-04	3.012946e-02	3.084564e-02
-	Transition dipole moment:	0 -> 25		-1.906876e-03	1.860542e-02	-2.413331e-02	3.053219e-02		-4.846796e-03	4.729026e-02	-6.134078e-02	7.760510e-02
-	Transition dipole moment:	0 -> 26		-2.008223e-03	-3.532982e-04	1.224161e-02	1.241027e-02		-5.104395e-03	-8.979946e-04	3.111507e-02	3.154376e-02
-	Transition dipole moment:	0 -> 27		2.831454e-03	1.888208e-02	-6.954067e-03	2.032017e-02		7.196840e-03	4.799347e-02	-1.767548e-02	5.164872e-02
-	Transition dipole moment:	0 -> 28		2.006195e-01	-3.607624e-01	-9.243699e-02	4.230157e-01		5.099239e-01	-9.169667e-01	-2.349514e-01	1.075199e+00
-	Transition dipole moment:	0 -> 29		2.019568e-02	-3.102171e-02	2.147913e-01	2.179576e-01		5.133232e-02	-7.884935e-02	5.459450e-01	5.539929e-01
-	Transition dipole moment:	0 -> 30		-1.127456e-02	8.527577e-03	-7.078891e-01	7.080302e-01		-2.865707e-02	2.167494e-02	-1.799275e+00	1.799634e+00
-	Transition dipole moment:	0 -> 31		-1.622658e-02	3.647969e-03	4.744388e-02	5.027456e-02		-4.124386e-02	9.272214e-03	1.205903e-01	1.277852e-01
-	Transition dipole moment:	0 -> 32		-1.149223e-01	-3.516000e-01	-2.390948e-02	3.706769e-01		-2.921035e-01	-8.936781e-01	-6.077185e-02	9.421668e-01
-	Transition dipole moment:	0 -> 33		-2.618737e-02	-6.943043e-02	4.301489e-02	8.577088e-02		-6.656167e-02	-1.764746e-01	1.093330e-01	2.180079e-01
-	Transition dipole moment:	0 -> 34		7.660644e-04	-5.907424e-02	5.238046e-01	5.271258e-01		1.947142e-03	-1.501518e-01	1.331379e+00	1.339820e+00
-	Transition dipole moment:	0 -> 35		3.886744e-02	7.294380e-01	2.198721e-02	7.308036e-01		9.879119e-02	1.854047e+00	5.588594e-02	1.857518e+00
-	Transition dipole moment:	0 -> 36		6.171649e-03	-9.242576e-04	-1.956629e-03	6.540023e-03		1.568677e-02	-2.349229e-03	-4.973256e-03	1.662308e-02
-	Transition dipole moment:	0 -> 37		8.289888e-03	1.557043e-03	-5.805620e-04	8.454802e-03		2.107080e-02	3.957611e-03	-1.475642e-03	2.148997e-02
-	Transition dipole moment:	0 -> 38		-1.195852e-02	6.252219e-03	3.445357e-03	1.392720e-02		-3.039554e-02	1.589156e-02	8.757226e-03	3.539943e-02
-	Transition dipole moment:	0 -> 39		-2.027176e-02	5.546224e-03	9.947303e-02	1.016690e-01		-5.152568e-02	1.409710e-02	2.528353e-01	2.584169e-01
-	Transition dipole moment:	0 -> 40		-8.150317e-02	8.243138e-02	-5.051205e-03	1.160311e-01		-2.071604e-01	2.095197e-01	-1.283888e-02	2.949217e-01
-	Transition dipole moment:	0 -> 41		-1.725424e-02	-2.687071e-02	-4.774481e-03	3.228838e-02		-4.385591e-02	-6.829855e-02	-1.213552e-02	8.206889e-02
-	Transition dipole moment:	0 -> 42		8.340545e-01	-1.082609e-02	-7.355974e-04	8.341251e-01		2.119956e+00	-2.751718e-02	-1.869703e-03	2.120135e+00
-	Transition dipole moment:	0 -> 43		7.419910e-01	-4.785632e-03	2.920739e-03	7.420122e-01		1.885953e+00	-1.216387e-02	7.423780e-03	1.886007e+00
-	Transition dipole moment:	0 -> 44		-2.536728e-02	1.092977e-03	4.688422e-02	5.331814e-02		-6.447721e-02	2.778071e-03	1.191678e-01	1.355212e-01
-	Transition dipole moment:	0 -> 45		-9.280534e-02	5.450481e-02	-4.157474e-03	1.077074e-01		-2.358877e-01	1.385374e-01	-1.056725e-02	2.737650e-01
-	Transition dipole moment:	0 -> 46		9.920355e-03	-8.279666e-04	-2.568946e-03	1.028098e-02		2.521503e-02	-2.104482e-03	-6.529610e-03	2.613164e-02
-	Transition dipole moment:	0 -> 47		4.894090e-02	5.841292e-04	-9.463395e-04	4.895353e-02		1.243954e-01	1.484709e-03	-2.405355e-03	1.244275e-01
-	Transition dipole moment:	0 -> 48		7.958037e-01	-1.826545e-03	2.798764e-03	7.958108e-01		2.022732e+00	-4.642616e-03	7.113750e-03	2.022750e+00
-	Transition dipole moment:	0 -> 49		-5.626166e-03	6.753032e-03	2.285646e-03	9.081925e-03		-1.430029e-02	1.716450e-02	5.809533e-03	2.308396e-02
-
-
-	Elapsed time(omp) for the CIS = 0.047217[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00	9.684469e-02
+	Transition dipole moment:	0 -> 2		7.721137e-02	1.176167e-01	1.418935e+00	1.425893e+00		1.962518e-01	2.989520e-01	3.606574e+00	3.624260e+00	4.169510e-01
+	Transition dipole moment:	0 -> 3		3.114098e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915250e-01	3.244078e+00	-4.410226e-01	3.368243e+00	3.646421e-01
+	Transition dipole moment:	0 -> 4		9.497044e-02	2.198209e-01	1.478815e-01	2.814419e-01		2.413908e-01	5.587291e-01	3.758773e-01	7.153541e-01	1.651021e-02
+	Transition dipole moment:	0 -> 5		1.048967e-03	6.578462e-02	-9.108403e-02	1.123611e-01		2.666208e-03	1.672078e-01	-2.315126e-01	2.855935e-01	2.675693e-03
+	Transition dipole moment:	0 -> 6		4.900584e-02	1.430289e-02	-9.649647e-01	9.663141e-01		1.245604e-01	3.635432e-02	-2.452696e+00	2.456126e+00	1.981667e-01
+	Transition dipole moment:	0 -> 7		2.441912e-01	-3.814962e-01	-6.113088e-01	7.608332e-01		6.206723e-01	-9.696668e-01	-1.553792e+00	1.933846e+00	1.250513e-01
+	Transition dipole moment:	0 -> 8		9.532879e-01	-1.047424e+00	1.506164e-01	1.424269e+00		2.423017e+00	-2.662288e+00	3.828287e-01	3.620130e+00	4.406322e-01
+	Transition dipole moment:	0 -> 9		1.426150e+00	3.311734e-01	-4.748450e-02	1.464866e+00		3.624912e+00	8.417589e-01	-1.206936e-01	3.723320e+00	4.691908e-01
+	Transition dipole moment:	0 -> 10		1.682476e-04	-6.885925e-02	3.482639e-03	6.894747e-02		4.276429e-04	-1.750228e-01	8.851987e-03	1.752470e-01	1.051033e-03
+	Transition dipole moment:	0 -> 11		-5.413737e-02	4.936624e-01	-4.934529e-02	4.990675e-01		-1.376035e-01	1.254765e+00	-1.254233e-01	1.268503e+00	5.690219e-02
+	Transition dipole moment:	0 -> 12		1.534599e-02	-1.256306e-01	-1.739146e-02	1.277537e-01		3.900564e-02	-3.193211e-01	-4.420468e-02	3.247175e-01	3.750904e-03
+	Transition dipole moment:	0 -> 13		-2.091193e-02	4.809075e-02	2.433686e-01	2.489544e-01		-5.315283e-02	1.222345e-01	6.185814e-01	6.327792e-01	1.434681e-02
+	Transition dipole moment:	0 -> 14		4.077377e-03	3.049688e-02	-9.848838e-03	3.230610e-02		1.036366e-02	7.751536e-02	-2.503325e-02	8.211394e-02	2.517288e-04
+	Transition dipole moment:	0 -> 15		-3.342084e-03	9.167687e-03	1.721328e-02	1.978669e-02		-8.494732e-03	2.330194e-02	4.375181e-02	5.029276e-02	9.509297e-05
+	Transition dipole moment:	0 -> 16		-2.231654e-02	-1.476447e-02	-3.087363e-01	3.098937e-01		-5.672300e-02	-3.752755e-02	-7.847296e-01	7.876715e-01	2.355930e-02
+	Transition dipole moment:	0 -> 17		-6.796796e-02	-3.470947e-01	3.087141e-02	3.550315e-01		-1.727574e-01	-8.822268e-01	7.846730e-02	9.024003e-01	3.157816e-02
+	Transition dipole moment:	0 -> 18		-9.527331e-03	-5.010759e-02	-1.463096e-02	5.306228e-02		-2.421606e-02	-1.273608e-01	-3.718819e-02	1.348709e-01	7.103757e-04
+	Transition dipole moment:	0 -> 19		2.319116e-03	5.685853e-03	-7.751830e-03	9.889291e-03		5.894605e-03	1.445200e-02	-1.970319e-02	2.513608e-02	2.492623e-05
+	Transition dipole moment:	0 -> 20		1.050196e-01	-8.637560e-02	-2.220293e-02	1.377782e-01		2.669331e-01	-2.195449e-01	-5.643423e-02	3.501972e-01	4.971269e-03
+	Transition dipole moment:	0 -> 21		4.088706e-03	4.601403e-03	3.226534e-04	6.163971e-03		1.039246e-02	1.169560e-02	8.201032e-04	1.566725e-02	1.035885e-05
+	Transition dipole moment:	0 -> 22		-6.758914e-03	-1.087058e-03	-5.921263e-03	9.051296e-03		-1.717945e-02	-2.763026e-03	-1.505035e-02	2.300611e-02	2.334950e-05
+	Transition dipole moment:	0 -> 23		-1.144387e-02	8.444055e-04	-1.294501e-03	1.154777e-02		-2.908743e-02	2.146265e-03	-3.290294e-03	2.935151e-02	3.846140e-05
+	Transition dipole moment:	0 -> 24		-2.579466e-03	-3.252884e-04	1.185384e-02	1.213561e-02		-6.556349e-03	-8.268008e-04	3.012946e-02	3.084564e-02	4.523925e-05
+	Transition dipole moment:	0 -> 25		-1.906876e-03	1.860542e-02	-2.413331e-02	3.053219e-02		-4.846796e-03	4.729026e-02	-6.134078e-02	7.760510e-02	2.886752e-04
+	Transition dipole moment:	0 -> 26		-2.008223e-03	-3.532982e-04	1.224161e-02	1.241027e-02		-5.104395e-03	-8.979946e-04	3.111507e-02	3.154376e-02	4.787843e-05
+	Transition dipole moment:	0 -> 27		2.831454e-03	1.888208e-02	-6.954067e-03	2.032017e-02		7.196840e-03	4.799347e-02	-1.767548e-02	5.164872e-02	1.297945e-04
+	Transition dipole moment:	0 -> 28		2.006195e-01	-3.607624e-01	-9.243699e-02	4.230157e-01		5.099239e-01	-9.169667e-01	-2.349514e-01	1.075199e+00	5.764085e-02
+	Transition dipole moment:	0 -> 29		2.019568e-02	-3.102171e-02	2.147913e-01	2.179576e-01		5.133232e-02	-7.884935e-02	5.459450e-01	5.539929e-01	1.542534e-02
+	Transition dipole moment:	0 -> 30		-1.127456e-02	8.527577e-03	-7.078891e-01	7.080302e-01		-2.865707e-02	2.167494e-02	-1.799275e+00	1.799634e+00	1.637014e-01
+	Transition dipole moment:	0 -> 31		-1.622658e-02	3.647969e-03	4.744388e-02	5.027456e-02		-4.124386e-02	9.272214e-03	1.205903e-01	1.277852e-01	8.335342e-04
+	Transition dipole moment:	0 -> 32		-1.149223e-01	-3.516000e-01	-2.390948e-02	3.706769e-01		-2.921035e-01	-8.936781e-01	-6.077185e-02	9.421668e-01	4.533615e-02
+	Transition dipole moment:	0 -> 33		-2.618737e-02	-6.943043e-02	4.301489e-02	8.577088e-02		-6.656167e-02	-1.764746e-01	1.093330e-01	2.180079e-01	2.453676e-03
+	Transition dipole moment:	0 -> 34		7.660644e-04	-5.907424e-02	5.238046e-01	5.271258e-01		1.947142e-03	-1.501518e-01	1.331379e+00	1.339820e+00	9.377301e-02
+	Transition dipole moment:	0 -> 35		3.886744e-02	7.294380e-01	2.198721e-02	7.308036e-01		9.879119e-02	1.854047e+00	5.588594e-02	1.857518e+00	1.813793e-01
+	Transition dipole moment:	0 -> 36		6.171649e-03	-9.242576e-04	-1.956629e-03	6.540023e-03		1.568677e-02	-2.349229e-03	-4.973256e-03	1.662308e-02	2.148785e-05
+	Transition dipole moment:	0 -> 37		8.289888e-03	1.557043e-03	-5.805620e-04	8.454802e-03		2.107080e-02	3.957611e-03	-1.475642e-03	2.148997e-02	3.604328e-05
+	Transition dipole moment:	0 -> 38		-1.195852e-02	6.252219e-03	3.445357e-03	1.392720e-02		-3.039554e-02	1.589156e-02	8.757226e-03	3.539943e-02	9.891054e-05
+	Transition dipole moment:	0 -> 39		-2.027176e-02	5.546224e-03	9.947303e-02	1.016690e-01		-5.152568e-02	1.409710e-02	2.528353e-01	2.584169e-01	5.397816e-03
+	Transition dipole moment:	0 -> 40		-8.150317e-02	8.243138e-02	-5.051205e-03	1.160311e-01		-2.071604e-01	2.095197e-01	-1.283888e-02	2.949217e-01	7.062383e-03
+	Transition dipole moment:	0 -> 41		-1.725424e-02	-2.687071e-02	-4.774481e-03	3.228838e-02		-4.385591e-02	-6.829855e-02	-1.213552e-02	8.206889e-02	5.482286e-04
+	Transition dipole moment:	0 -> 42		8.340545e-01	-1.082609e-02	-7.355974e-04	8.341251e-01		2.119956e+00	-2.751718e-02	-1.869703e-03	2.120135e+00	3.730407e-01
+	Transition dipole moment:	0 -> 43		7.419910e-01	-4.785632e-03	2.920739e-03	7.420122e-01		1.885953e+00	-1.216387e-02	7.423780e-03	1.886007e+00	3.939433e-01
+	Transition dipole moment:	0 -> 44		-2.536728e-02	1.092977e-03	4.688422e-02	5.331814e-02		-6.447721e-02	2.778071e-03	1.191678e-01	1.355212e-01	2.119411e-03
+	Transition dipole moment:	0 -> 45		-9.280534e-02	5.450481e-02	-4.157474e-03	1.077074e-01		-2.358877e-01	1.385374e-01	-1.056725e-02	2.737650e-01	8.683036e-03
+	Transition dipole moment:	0 -> 46		9.920355e-03	-8.279666e-04	-2.568946e-03	1.028098e-02		2.521503e-02	-2.104482e-03	-6.529610e-03	2.613164e-02	8.052112e-05
+	Transition dipole moment:	0 -> 47		4.894090e-02	5.841292e-04	-9.463395e-04	4.895353e-02		1.243954e-01	1.484709e-03	-2.405355e-03	1.244275e-01	1.833265e-03
+	Transition dipole moment:	0 -> 48		7.958037e-01	-1.826545e-03	2.798764e-03	7.958108e-01		2.022732e+00	-4.642616e-03	7.113750e-03	2.022750e+00	4.863507e-01
+	Transition dipole moment:	0 -> 49		-5.626166e-03	6.753032e-03	2.285646e-03	9.081925e-03		-1.430029e-02	1.716450e-02	5.809533e-03	2.308396e-02	6.411564e-05
+
+
+	Elapsed time(omp) for the CIS = 0.034271[s].
 **********  DONE: AM1-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.299200[MB].
+		Max Heap: 0.367848[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.08[s].  <<<<<
+     >>>>>  CPU time: 0.051543[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.0780308[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.0500059[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_am1_directCIS_singlet_force.dat
+++ b/test/c2h6_am1_directCIS_singlet_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:2  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:55  <<<<<
 
 
 **********  START: Parse input  **********
@@ -125,13 +125,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029984e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579942e-02
 
-	Elapsed time(omp) for the SCF = 0.035914[s].
+	Elapsed time(omp) for the SCF = 0.014327[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.036813[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027083[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -294,59 +294,59 @@ geometry_end |
 	Electronic dipole moment:	48	-4.475220e-02	-8.798243e-02	6.074831e-02	1.159052e-01		-1.137488e-01	-2.236291e-01	1.544068e-01	2.946018e-01
 	Electronic dipole moment:	49	-2.226801e-02	-1.223824e-02	-8.964510e-03	2.694441e-02		-5.659966e-02	-3.110652e-02	-2.278552e-02	6.848588e-02
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00
-	Transition dipole moment:	0 -> 2		7.721137e-02	1.176167e-01	1.418935e+00	1.425893e+00		1.962518e-01	2.989520e-01	3.606574e+00	3.624260e+00
-	Transition dipole moment:	0 -> 3		3.114098e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915250e-01	3.244078e+00	-4.410226e-01	3.368243e+00
-	Transition dipole moment:	0 -> 4		9.497044e-02	2.198209e-01	1.478815e-01	2.814419e-01		2.413908e-01	5.587291e-01	3.758773e-01	7.153541e-01
-	Transition dipole moment:	0 -> 5		1.048967e-03	6.578462e-02	-9.108403e-02	1.123611e-01		2.666208e-03	1.672078e-01	-2.315126e-01	2.855935e-01
-	Transition dipole moment:	0 -> 6		4.900584e-02	1.430289e-02	-9.649647e-01	9.663141e-01		1.245604e-01	3.635432e-02	-2.452696e+00	2.456126e+00
-	Transition dipole moment:	0 -> 7		2.441912e-01	-3.814962e-01	-6.113088e-01	7.608332e-01		6.206723e-01	-9.696668e-01	-1.553792e+00	1.933846e+00
-	Transition dipole moment:	0 -> 8		9.532879e-01	-1.047424e+00	1.506164e-01	1.424269e+00		2.423017e+00	-2.662288e+00	3.828287e-01	3.620130e+00
-	Transition dipole moment:	0 -> 9		1.426150e+00	3.311734e-01	-4.748450e-02	1.464866e+00		3.624912e+00	8.417589e-01	-1.206936e-01	3.723320e+00
-	Transition dipole moment:	0 -> 10		1.682476e-04	-6.885925e-02	3.482639e-03	6.894747e-02		4.276429e-04	-1.750228e-01	8.851987e-03	1.752470e-01
-	Transition dipole moment:	0 -> 11		-5.413737e-02	4.936624e-01	-4.934529e-02	4.990675e-01		-1.376035e-01	1.254765e+00	-1.254233e-01	1.268503e+00
-	Transition dipole moment:	0 -> 12		1.534599e-02	-1.256306e-01	-1.739146e-02	1.277537e-01		3.900564e-02	-3.193211e-01	-4.420468e-02	3.247175e-01
-	Transition dipole moment:	0 -> 13		-2.091193e-02	4.809075e-02	2.433686e-01	2.489544e-01		-5.315283e-02	1.222345e-01	6.185814e-01	6.327792e-01
-	Transition dipole moment:	0 -> 14		4.077377e-03	3.049688e-02	-9.848838e-03	3.230610e-02		1.036366e-02	7.751536e-02	-2.503325e-02	8.211394e-02
-	Transition dipole moment:	0 -> 15		-3.342084e-03	9.167687e-03	1.721328e-02	1.978669e-02		-8.494732e-03	2.330194e-02	4.375181e-02	5.029276e-02
-	Transition dipole moment:	0 -> 16		-2.231654e-02	-1.476447e-02	-3.087363e-01	3.098937e-01		-5.672300e-02	-3.752755e-02	-7.847296e-01	7.876715e-01
-	Transition dipole moment:	0 -> 17		-6.796796e-02	-3.470947e-01	3.087141e-02	3.550315e-01		-1.727574e-01	-8.822268e-01	7.846730e-02	9.024003e-01
-	Transition dipole moment:	0 -> 18		-9.527331e-03	-5.010759e-02	-1.463096e-02	5.306228e-02		-2.421606e-02	-1.273608e-01	-3.718819e-02	1.348709e-01
-	Transition dipole moment:	0 -> 19		2.319116e-03	5.685853e-03	-7.751830e-03	9.889291e-03		5.894605e-03	1.445200e-02	-1.970319e-02	2.513608e-02
-	Transition dipole moment:	0 -> 20		1.050196e-01	-8.637560e-02	-2.220293e-02	1.377782e-01		2.669331e-01	-2.195449e-01	-5.643423e-02	3.501972e-01
-	Transition dipole moment:	0 -> 21		4.088706e-03	4.601403e-03	3.226534e-04	6.163971e-03		1.039246e-02	1.169560e-02	8.201032e-04	1.566725e-02
-	Transition dipole moment:	0 -> 22		-6.758914e-03	-1.087058e-03	-5.921263e-03	9.051296e-03		-1.717945e-02	-2.763026e-03	-1.505035e-02	2.300611e-02
-	Transition dipole moment:	0 -> 23		-1.144387e-02	8.444055e-04	-1.294501e-03	1.154777e-02		-2.908743e-02	2.146265e-03	-3.290294e-03	2.935151e-02
-	Transition dipole moment:	0 -> 24		-2.579466e-03	-3.252884e-04	1.185384e-02	1.213561e-02		-6.556349e-03	-8.268008e-04	3.012946e-02	3.084564e-02
-	Transition dipole moment:	0 -> 25		-1.906876e-03	1.860542e-02	-2.413331e-02	3.053219e-02		-4.846796e-03	4.729026e-02	-6.134078e-02	7.760510e-02
-	Transition dipole moment:	0 -> 26		-2.008223e-03	-3.532982e-04	1.224161e-02	1.241027e-02		-5.104395e-03	-8.979946e-04	3.111507e-02	3.154376e-02
-	Transition dipole moment:	0 -> 27		2.831454e-03	1.888208e-02	-6.954067e-03	2.032017e-02		7.196840e-03	4.799347e-02	-1.767548e-02	5.164872e-02
-	Transition dipole moment:	0 -> 28		2.006195e-01	-3.607624e-01	-9.243699e-02	4.230157e-01		5.099239e-01	-9.169667e-01	-2.349514e-01	1.075199e+00
-	Transition dipole moment:	0 -> 29		2.019568e-02	-3.102171e-02	2.147913e-01	2.179576e-01		5.133232e-02	-7.884935e-02	5.459450e-01	5.539929e-01
-	Transition dipole moment:	0 -> 30		-1.127456e-02	8.527577e-03	-7.078891e-01	7.080302e-01		-2.865707e-02	2.167494e-02	-1.799275e+00	1.799634e+00
-	Transition dipole moment:	0 -> 31		-1.622658e-02	3.647969e-03	4.744388e-02	5.027456e-02		-4.124386e-02	9.272214e-03	1.205903e-01	1.277852e-01
-	Transition dipole moment:	0 -> 32		-1.149223e-01	-3.516000e-01	-2.390948e-02	3.706769e-01		-2.921035e-01	-8.936781e-01	-6.077185e-02	9.421668e-01
-	Transition dipole moment:	0 -> 33		-2.618737e-02	-6.943043e-02	4.301489e-02	8.577088e-02		-6.656167e-02	-1.764746e-01	1.093330e-01	2.180079e-01
-	Transition dipole moment:	0 -> 34		7.660644e-04	-5.907424e-02	5.238046e-01	5.271258e-01		1.947142e-03	-1.501518e-01	1.331379e+00	1.339820e+00
-	Transition dipole moment:	0 -> 35		3.886744e-02	7.294380e-01	2.198721e-02	7.308036e-01		9.879119e-02	1.854047e+00	5.588594e-02	1.857518e+00
-	Transition dipole moment:	0 -> 36		6.171649e-03	-9.242576e-04	-1.956629e-03	6.540023e-03		1.568677e-02	-2.349229e-03	-4.973256e-03	1.662308e-02
-	Transition dipole moment:	0 -> 37		8.289888e-03	1.557043e-03	-5.805620e-04	8.454802e-03		2.107080e-02	3.957611e-03	-1.475642e-03	2.148997e-02
-	Transition dipole moment:	0 -> 38		-1.195852e-02	6.252219e-03	3.445357e-03	1.392720e-02		-3.039554e-02	1.589156e-02	8.757226e-03	3.539943e-02
-	Transition dipole moment:	0 -> 39		-2.027176e-02	5.546224e-03	9.947303e-02	1.016690e-01		-5.152568e-02	1.409710e-02	2.528353e-01	2.584169e-01
-	Transition dipole moment:	0 -> 40		-8.150317e-02	8.243138e-02	-5.051205e-03	1.160311e-01		-2.071604e-01	2.095197e-01	-1.283888e-02	2.949217e-01
-	Transition dipole moment:	0 -> 41		-1.725424e-02	-2.687071e-02	-4.774481e-03	3.228838e-02		-4.385591e-02	-6.829855e-02	-1.213552e-02	8.206889e-02
-	Transition dipole moment:	0 -> 42		8.340545e-01	-1.082609e-02	-7.355974e-04	8.341251e-01		2.119956e+00	-2.751718e-02	-1.869703e-03	2.120135e+00
-	Transition dipole moment:	0 -> 43		7.419910e-01	-4.785632e-03	2.920739e-03	7.420122e-01		1.885953e+00	-1.216387e-02	7.423780e-03	1.886007e+00
-	Transition dipole moment:	0 -> 44		-2.536728e-02	1.092977e-03	4.688422e-02	5.331814e-02		-6.447721e-02	2.778071e-03	1.191678e-01	1.355212e-01
-	Transition dipole moment:	0 -> 45		-9.280534e-02	5.450481e-02	-4.157474e-03	1.077074e-01		-2.358877e-01	1.385374e-01	-1.056725e-02	2.737650e-01
-	Transition dipole moment:	0 -> 46		9.920355e-03	-8.279666e-04	-2.568946e-03	1.028098e-02		2.521503e-02	-2.104482e-03	-6.529610e-03	2.613164e-02
-	Transition dipole moment:	0 -> 47		4.894090e-02	5.841292e-04	-9.463395e-04	4.895353e-02		1.243954e-01	1.484709e-03	-2.405355e-03	1.244275e-01
-	Transition dipole moment:	0 -> 48		7.958037e-01	-1.826545e-03	2.798764e-03	7.958108e-01		2.022732e+00	-4.642616e-03	7.113750e-03	2.022750e+00
-	Transition dipole moment:	0 -> 49		-5.626166e-03	6.753032e-03	2.285646e-03	9.081925e-03		-1.430029e-02	1.716450e-02	5.809533e-03	2.308396e-02
-
-
-	Elapsed time(omp) for the CIS = 0.047624[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.400540e-01	-2.929818e-01	-6.175995e-02	7.066270e-01		-1.626855e+00	-7.446857e-01	-1.569782e-01	1.796067e+00	9.684469e-02
+	Transition dipole moment:	0 -> 2		7.721137e-02	1.176167e-01	1.418935e+00	1.425893e+00		1.962518e-01	2.989520e-01	3.606574e+00	3.624260e+00	4.169510e-01
+	Transition dipole moment:	0 -> 3		3.114098e-01	1.276318e+00	-1.735116e-01	1.325168e+00		7.915250e-01	3.244078e+00	-4.410226e-01	3.368243e+00	3.646421e-01
+	Transition dipole moment:	0 -> 4		9.497044e-02	2.198209e-01	1.478815e-01	2.814419e-01		2.413908e-01	5.587291e-01	3.758773e-01	7.153541e-01	1.651021e-02
+	Transition dipole moment:	0 -> 5		1.048967e-03	6.578462e-02	-9.108403e-02	1.123611e-01		2.666208e-03	1.672078e-01	-2.315126e-01	2.855935e-01	2.675693e-03
+	Transition dipole moment:	0 -> 6		4.900584e-02	1.430289e-02	-9.649647e-01	9.663141e-01		1.245604e-01	3.635432e-02	-2.452696e+00	2.456126e+00	1.981667e-01
+	Transition dipole moment:	0 -> 7		2.441912e-01	-3.814962e-01	-6.113088e-01	7.608332e-01		6.206723e-01	-9.696668e-01	-1.553792e+00	1.933846e+00	1.250513e-01
+	Transition dipole moment:	0 -> 8		9.532879e-01	-1.047424e+00	1.506164e-01	1.424269e+00		2.423017e+00	-2.662288e+00	3.828287e-01	3.620130e+00	4.406322e-01
+	Transition dipole moment:	0 -> 9		1.426150e+00	3.311734e-01	-4.748450e-02	1.464866e+00		3.624912e+00	8.417589e-01	-1.206936e-01	3.723320e+00	4.691908e-01
+	Transition dipole moment:	0 -> 10		1.682476e-04	-6.885925e-02	3.482639e-03	6.894747e-02		4.276429e-04	-1.750228e-01	8.851987e-03	1.752470e-01	1.051033e-03
+	Transition dipole moment:	0 -> 11		-5.413737e-02	4.936624e-01	-4.934529e-02	4.990675e-01		-1.376035e-01	1.254765e+00	-1.254233e-01	1.268503e+00	5.690219e-02
+	Transition dipole moment:	0 -> 12		1.534599e-02	-1.256306e-01	-1.739146e-02	1.277537e-01		3.900564e-02	-3.193211e-01	-4.420468e-02	3.247175e-01	3.750904e-03
+	Transition dipole moment:	0 -> 13		-2.091193e-02	4.809075e-02	2.433686e-01	2.489544e-01		-5.315283e-02	1.222345e-01	6.185814e-01	6.327792e-01	1.434681e-02
+	Transition dipole moment:	0 -> 14		4.077377e-03	3.049688e-02	-9.848838e-03	3.230610e-02		1.036366e-02	7.751536e-02	-2.503325e-02	8.211394e-02	2.517288e-04
+	Transition dipole moment:	0 -> 15		-3.342084e-03	9.167687e-03	1.721328e-02	1.978669e-02		-8.494732e-03	2.330194e-02	4.375181e-02	5.029276e-02	9.509297e-05
+	Transition dipole moment:	0 -> 16		-2.231654e-02	-1.476447e-02	-3.087363e-01	3.098937e-01		-5.672300e-02	-3.752755e-02	-7.847296e-01	7.876715e-01	2.355930e-02
+	Transition dipole moment:	0 -> 17		-6.796796e-02	-3.470947e-01	3.087141e-02	3.550315e-01		-1.727574e-01	-8.822268e-01	7.846730e-02	9.024003e-01	3.157816e-02
+	Transition dipole moment:	0 -> 18		-9.527331e-03	-5.010759e-02	-1.463096e-02	5.306228e-02		-2.421606e-02	-1.273608e-01	-3.718819e-02	1.348709e-01	7.103757e-04
+	Transition dipole moment:	0 -> 19		2.319116e-03	5.685853e-03	-7.751830e-03	9.889291e-03		5.894605e-03	1.445200e-02	-1.970319e-02	2.513608e-02	2.492623e-05
+	Transition dipole moment:	0 -> 20		1.050196e-01	-8.637560e-02	-2.220293e-02	1.377782e-01		2.669331e-01	-2.195449e-01	-5.643423e-02	3.501972e-01	4.971269e-03
+	Transition dipole moment:	0 -> 21		4.088706e-03	4.601403e-03	3.226534e-04	6.163971e-03		1.039246e-02	1.169560e-02	8.201032e-04	1.566725e-02	1.035885e-05
+	Transition dipole moment:	0 -> 22		-6.758914e-03	-1.087058e-03	-5.921263e-03	9.051296e-03		-1.717945e-02	-2.763026e-03	-1.505035e-02	2.300611e-02	2.334950e-05
+	Transition dipole moment:	0 -> 23		-1.144387e-02	8.444055e-04	-1.294501e-03	1.154777e-02		-2.908743e-02	2.146265e-03	-3.290294e-03	2.935151e-02	3.846140e-05
+	Transition dipole moment:	0 -> 24		-2.579466e-03	-3.252884e-04	1.185384e-02	1.213561e-02		-6.556349e-03	-8.268008e-04	3.012946e-02	3.084564e-02	4.523925e-05
+	Transition dipole moment:	0 -> 25		-1.906876e-03	1.860542e-02	-2.413331e-02	3.053219e-02		-4.846796e-03	4.729026e-02	-6.134078e-02	7.760510e-02	2.886752e-04
+	Transition dipole moment:	0 -> 26		-2.008223e-03	-3.532982e-04	1.224161e-02	1.241027e-02		-5.104395e-03	-8.979946e-04	3.111507e-02	3.154376e-02	4.787843e-05
+	Transition dipole moment:	0 -> 27		2.831454e-03	1.888208e-02	-6.954067e-03	2.032017e-02		7.196840e-03	4.799347e-02	-1.767548e-02	5.164872e-02	1.297945e-04
+	Transition dipole moment:	0 -> 28		2.006195e-01	-3.607624e-01	-9.243699e-02	4.230157e-01		5.099239e-01	-9.169667e-01	-2.349514e-01	1.075199e+00	5.764085e-02
+	Transition dipole moment:	0 -> 29		2.019568e-02	-3.102171e-02	2.147913e-01	2.179576e-01		5.133232e-02	-7.884935e-02	5.459450e-01	5.539929e-01	1.542534e-02
+	Transition dipole moment:	0 -> 30		-1.127456e-02	8.527577e-03	-7.078891e-01	7.080302e-01		-2.865707e-02	2.167494e-02	-1.799275e+00	1.799634e+00	1.637014e-01
+	Transition dipole moment:	0 -> 31		-1.622658e-02	3.647969e-03	4.744388e-02	5.027456e-02		-4.124386e-02	9.272214e-03	1.205903e-01	1.277852e-01	8.335342e-04
+	Transition dipole moment:	0 -> 32		-1.149223e-01	-3.516000e-01	-2.390948e-02	3.706769e-01		-2.921035e-01	-8.936781e-01	-6.077185e-02	9.421668e-01	4.533615e-02
+	Transition dipole moment:	0 -> 33		-2.618737e-02	-6.943043e-02	4.301489e-02	8.577088e-02		-6.656167e-02	-1.764746e-01	1.093330e-01	2.180079e-01	2.453676e-03
+	Transition dipole moment:	0 -> 34		7.660644e-04	-5.907424e-02	5.238046e-01	5.271258e-01		1.947142e-03	-1.501518e-01	1.331379e+00	1.339820e+00	9.377301e-02
+	Transition dipole moment:	0 -> 35		3.886744e-02	7.294380e-01	2.198721e-02	7.308036e-01		9.879119e-02	1.854047e+00	5.588594e-02	1.857518e+00	1.813793e-01
+	Transition dipole moment:	0 -> 36		6.171649e-03	-9.242576e-04	-1.956629e-03	6.540023e-03		1.568677e-02	-2.349229e-03	-4.973256e-03	1.662308e-02	2.148785e-05
+	Transition dipole moment:	0 -> 37		8.289888e-03	1.557043e-03	-5.805620e-04	8.454802e-03		2.107080e-02	3.957611e-03	-1.475642e-03	2.148997e-02	3.604328e-05
+	Transition dipole moment:	0 -> 38		-1.195852e-02	6.252219e-03	3.445357e-03	1.392720e-02		-3.039554e-02	1.589156e-02	8.757226e-03	3.539943e-02	9.891054e-05
+	Transition dipole moment:	0 -> 39		-2.027176e-02	5.546224e-03	9.947303e-02	1.016690e-01		-5.152568e-02	1.409710e-02	2.528353e-01	2.584169e-01	5.397816e-03
+	Transition dipole moment:	0 -> 40		-8.150317e-02	8.243138e-02	-5.051205e-03	1.160311e-01		-2.071604e-01	2.095197e-01	-1.283888e-02	2.949217e-01	7.062383e-03
+	Transition dipole moment:	0 -> 41		-1.725424e-02	-2.687071e-02	-4.774481e-03	3.228838e-02		-4.385591e-02	-6.829855e-02	-1.213552e-02	8.206889e-02	5.482286e-04
+	Transition dipole moment:	0 -> 42		8.340545e-01	-1.082609e-02	-7.355974e-04	8.341251e-01		2.119956e+00	-2.751718e-02	-1.869703e-03	2.120135e+00	3.730407e-01
+	Transition dipole moment:	0 -> 43		7.419910e-01	-4.785632e-03	2.920739e-03	7.420122e-01		1.885953e+00	-1.216387e-02	7.423780e-03	1.886007e+00	3.939433e-01
+	Transition dipole moment:	0 -> 44		-2.536728e-02	1.092977e-03	4.688422e-02	5.331814e-02		-6.447721e-02	2.778071e-03	1.191678e-01	1.355212e-01	2.119411e-03
+	Transition dipole moment:	0 -> 45		-9.280534e-02	5.450481e-02	-4.157474e-03	1.077074e-01		-2.358877e-01	1.385374e-01	-1.056725e-02	2.737650e-01	8.683036e-03
+	Transition dipole moment:	0 -> 46		9.920355e-03	-8.279666e-04	-2.568946e-03	1.028098e-02		2.521503e-02	-2.104482e-03	-6.529610e-03	2.613164e-02	8.052112e-05
+	Transition dipole moment:	0 -> 47		4.894090e-02	5.841292e-04	-9.463395e-04	4.895353e-02		1.243954e-01	1.484709e-03	-2.405355e-03	1.244275e-01	1.833265e-03
+	Transition dipole moment:	0 -> 48		7.958037e-01	-1.826545e-03	2.798764e-03	7.958108e-01		2.022732e+00	-4.642616e-03	7.113750e-03	2.022750e+00	4.863507e-01
+	Transition dipole moment:	0 -> 49		-5.626166e-03	6.753032e-03	2.285646e-03	9.081925e-03		-1.430029e-02	1.716450e-02	5.809533e-03	2.308396e-02	6.411564e-05
+
+
+	Elapsed time(omp) for the CIS = 0.034110[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -440,13 +440,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029912e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579913e-02
 
-	Elapsed time(omp) for the SCF = 0.022851[s].
+	Elapsed time(omp) for the SCF = 0.004288[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.036676[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027028[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -609,59 +609,59 @@ geometry_end |
 	Electronic dipole moment:	48	-4.474554e-02	-8.798520e-02	6.075604e-02	1.159088e-01		-1.137318e-01	-2.236361e-01	1.544265e-01	2.946109e-01
 	Electronic dipole moment:	49	-2.225159e-02	-1.222625e-02	-8.965045e-03	2.692557e-02		-5.655790e-02	-3.107603e-02	-2.278688e-02	6.843798e-02
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.401299e-01	-2.929499e-01	-6.175113e-02	7.066818e-01		-1.627048e+00	-7.446045e-01	-1.569558e-01	1.796206e+00
-	Transition dipole moment:	0 -> 2		7.716439e-02	1.176130e-01	1.419108e+00	1.426063e+00		1.961323e-01	2.989424e-01	3.607013e+00	3.624690e+00
-	Transition dipole moment:	0 -> 3		3.112063e-01	1.276511e+00	-1.735378e-01	1.325310e+00		7.910077e-01	3.244568e+00	-4.410891e-01	3.368602e+00
-	Transition dipole moment:	0 -> 4		9.495388e-02	2.200107e-01	1.480542e-01	2.816753e-01		2.413487e-01	5.592115e-01	3.763163e-01	7.159474e-01
-	Transition dipole moment:	0 -> 5		1.034968e-03	6.575988e-02	-9.075252e-02	1.120779e-01		2.630628e-03	1.671450e-01	-2.306699e-01	2.848736e-01
-	Transition dipole moment:	0 -> 6		4.898917e-02	1.435253e-02	-9.646272e-01	9.659770e-01		1.245181e-01	3.648050e-02	-2.451838e+00	2.455269e+00
-	Transition dipole moment:	0 -> 7		2.436936e-01	-3.809627e-01	-6.115430e-01	7.605945e-01		6.194074e-01	-9.683107e-01	-1.554388e+00	1.933239e+00
-	Transition dipole moment:	0 -> 8		9.521720e-01	-1.047705e+00	1.504152e-01	1.423707e+00		2.420180e+00	-2.663001e+00	3.823174e-01	3.618703e+00
-	Transition dipole moment:	0 -> 9		1.427014e+00	3.302498e-01	-4.739407e-02	1.465497e+00		3.627109e+00	8.394114e-01	-1.204637e-01	3.724922e+00
-	Transition dipole moment:	0 -> 10		1.792338e-04	-6.882499e-02	3.475501e-03	6.891292e-02		4.555670e-04	-1.749357e-01	8.833845e-03	1.751592e-01
-	Transition dipole moment:	0 -> 11		-5.417606e-02	4.936267e-01	-4.934748e-02	4.990366e-01		-1.377018e-01	1.254674e+00	-1.254288e-01	1.268425e+00
-	Transition dipole moment:	0 -> 12		1.535774e-02	-1.256363e-01	-1.739739e-02	1.277615e-01		3.903548e-02	-3.193357e-01	-4.421978e-02	3.247375e-01
-	Transition dipole moment:	0 -> 13		-2.092582e-02	4.809696e-02	2.433399e-01	2.489288e-01		-5.318815e-02	1.222503e-01	6.185085e-01	6.327139e-01
-	Transition dipole moment:	0 -> 14		4.077222e-03	3.048227e-02	-9.843869e-03	3.229078e-02		1.036327e-02	7.747823e-02	-2.502063e-02	8.207499e-02
-	Transition dipole moment:	0 -> 15		-3.342615e-03	9.165994e-03	1.720088e-02	1.977520e-02		-8.496082e-03	2.329764e-02	4.372028e-02	5.026357e-02
-	Transition dipole moment:	0 -> 16		-2.231789e-02	-1.476656e-02	-3.088020e-01	3.099594e-01		-5.672644e-02	-3.753286e-02	-7.848966e-01	7.878384e-01
-	Transition dipole moment:	0 -> 17		-6.797693e-02	-3.471580e-01	3.087155e-02	3.550952e-01		-1.727802e-01	-8.823877e-01	7.846766e-02	9.025620e-01
-	Transition dipole moment:	0 -> 18		-9.521141e-03	-5.007546e-02	-1.463069e-02	5.303076e-02		-2.420033e-02	-1.272792e-01	-3.718752e-02	1.347908e-01
-	Transition dipole moment:	0 -> 19		2.317688e-03	5.690626e-03	-7.753014e-03	9.892630e-03		5.890978e-03	1.446413e-02	-1.970620e-02	2.514456e-02
-	Transition dipole moment:	0 -> 20		1.050038e-01	-8.636483e-02	-2.220228e-02	1.377593e-01		2.668931e-01	-2.195175e-01	-5.643258e-02	3.501493e-01
-	Transition dipole moment:	0 -> 21		4.086002e-03	4.600984e-03	3.227755e-04	6.161871e-03		1.038558e-02	1.169454e-02	8.204137e-04	1.566192e-02
-	Transition dipole moment:	0 -> 22		-6.759342e-03	-1.087278e-03	-5.920763e-03	9.051315e-03		-1.718054e-02	-2.763585e-03	-1.504908e-02	2.300615e-02
-	Transition dipole moment:	0 -> 23		-1.144509e-02	8.449389e-04	-1.294735e-03	1.154904e-02		-2.909053e-02	2.147621e-03	-3.290889e-03	2.935475e-02
-	Transition dipole moment:	0 -> 24		-2.576324e-03	-3.273641e-04	1.185188e-02	1.213308e-02		-6.548364e-03	-8.320766e-04	3.012448e-02	3.083922e-02
-	Transition dipole moment:	0 -> 25		-1.906581e-03	1.860537e-02	-2.413211e-02	3.053119e-02		-4.846046e-03	4.729015e-02	-6.133771e-02	7.760256e-02
-	Transition dipole moment:	0 -> 26		-2.008159e-03	-3.554138e-04	1.223550e-02	1.240429e-02		-5.104232e-03	-9.033718e-04	3.109954e-02	3.152857e-02
-	Transition dipole moment:	0 -> 27		2.833698e-03	1.887461e-02	-6.952116e-03	2.031287e-02		7.202544e-03	4.797450e-02	-1.767052e-02	5.163019e-02
-	Transition dipole moment:	0 -> 28		2.006177e-01	-3.607689e-01	-9.243246e-02	4.230194e-01		5.099195e-01	-9.169833e-01	-2.349399e-01	1.075208e+00
-	Transition dipole moment:	0 -> 29		2.019499e-02	-3.102040e-02	2.147516e-01	2.179182e-01		5.133055e-02	-7.884600e-02	5.458443e-01	5.538930e-01
-	Transition dipole moment:	0 -> 30		-1.127425e-02	8.525602e-03	-7.079134e-01	7.080545e-01		-2.865629e-02	2.166992e-02	-1.799337e+00	1.799695e+00
-	Transition dipole moment:	0 -> 31		-1.619499e-02	3.741341e-03	4.742076e-02	5.024942e-02		-4.116357e-02	9.509541e-03	1.205316e-01	1.277213e-01
-	Transition dipole moment:	0 -> 32		-1.149271e-01	-3.516465e-01	-2.388814e-02	3.707212e-01		-2.921157e-01	-8.937965e-01	-6.071761e-02	9.422794e-01
-	Transition dipole moment:	0 -> 33		-2.618360e-02	-6.941617e-02	4.300672e-02	8.575408e-02		-6.655209e-02	-1.764383e-01	1.093122e-01	2.179652e-01
-	Transition dipole moment:	0 -> 34		7.654032e-04	-5.908720e-02	5.238075e-01	5.271302e-01		1.945461e-03	-1.501847e-01	1.331386e+00	1.339831e+00
-	Transition dipole moment:	0 -> 35		3.886278e-02	7.294279e-01	2.199567e-02	7.307935e-01		9.877936e-02	1.854021e+00	5.590743e-02	1.857492e+00
-	Transition dipole moment:	0 -> 36		6.171045e-03	-9.241702e-04	-1.953657e-03	6.538552e-03		1.568523e-02	-2.349007e-03	-4.965701e-03	1.661934e-02
-	Transition dipole moment:	0 -> 37		8.289905e-03	1.558121e-03	-5.811597e-04	8.455058e-03		2.107084e-02	3.960349e-03	-1.477161e-03	2.149062e-02
-	Transition dipole moment:	0 -> 38		-1.195490e-02	6.250971e-03	3.444672e-03	1.392336e-02		-3.038634e-02	1.588839e-02	8.755485e-03	3.538967e-02
-	Transition dipole moment:	0 -> 39		-2.027025e-02	5.545523e-03	9.946594e-02	1.016617e-01		-5.152186e-02	1.409532e-02	2.528173e-01	2.583984e-01
-	Transition dipole moment:	0 -> 40		-8.148966e-02	8.242127e-02	-5.051776e-03	1.160144e-01		-2.071261e-01	2.094940e-01	-1.284034e-02	2.948794e-01
-	Transition dipole moment:	0 -> 41		-1.723190e-02	-2.688134e-02	-4.775232e-03	3.228541e-02		-4.379913e-02	-6.832555e-02	-1.213743e-02	8.206134e-02
-	Transition dipole moment:	0 -> 42		8.340481e-01	-1.082416e-02	-7.351976e-04	8.341187e-01		2.119939e+00	-2.751228e-02	-1.868686e-03	2.120119e+00
-	Transition dipole moment:	0 -> 43		7.419896e-01	-4.785395e-03	2.920768e-03	7.420107e-01		1.885950e+00	-1.216326e-02	7.423854e-03	1.886004e+00
-	Transition dipole moment:	0 -> 44		-2.536515e-02	1.092614e-03	4.688362e-02	5.331659e-02		-6.447180e-02	2.777149e-03	1.191663e-01	1.355173e-01
-	Transition dipole moment:	0 -> 45		-9.279216e-02	5.450295e-02	-4.157132e-03	1.076951e-01		-2.358542e-01	1.385327e-01	-1.056638e-02	2.737337e-01
-	Transition dipole moment:	0 -> 46		9.919452e-03	-8.278031e-04	-2.567960e-03	1.027984e-02		2.521274e-02	-2.104066e-03	-6.527105e-03	2.612876e-02
-	Transition dipole moment:	0 -> 47		4.892161e-02	5.852725e-04	-9.462084e-04	4.893426e-02		1.243464e-01	1.487615e-03	-2.405022e-03	1.243785e-01
-	Transition dipole moment:	0 -> 48		7.957965e-01	-1.826851e-03	2.798816e-03	7.958035e-01		2.022713e+00	-4.643392e-03	7.113881e-03	2.022731e+00
-	Transition dipole moment:	0 -> 49		-5.630832e-03	6.751657e-03	2.284936e-03	9.083616e-03		-1.431215e-02	1.716100e-02	5.807728e-03	2.308825e-02
-
-
-	Elapsed time(omp) for the CIS = 0.046773[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.401299e-01	-2.929499e-01	-6.175113e-02	7.066818e-01		-1.627048e+00	-7.446045e-01	-1.569558e-01	1.796206e+00	9.685839e-02
+	Transition dipole moment:	0 -> 2		7.716439e-02	1.176130e-01	1.419108e+00	1.426063e+00		1.961323e-01	2.989424e-01	3.607013e+00	3.624690e+00	4.170463e-01
+	Transition dipole moment:	0 -> 3		3.112063e-01	1.276511e+00	-1.735378e-01	1.325310e+00		7.910077e-01	3.244568e+00	-4.410891e-01	3.368602e+00	3.647162e-01
+	Transition dipole moment:	0 -> 4		9.495388e-02	2.200107e-01	1.480542e-01	2.816753e-01		2.413487e-01	5.592115e-01	3.763163e-01	7.159474e-01	1.653742e-02
+	Transition dipole moment:	0 -> 5		1.034968e-03	6.575988e-02	-9.075252e-02	1.120779e-01		2.630628e-03	1.671450e-01	-2.306699e-01	2.848736e-01	2.662188e-03
+	Transition dipole moment:	0 -> 6		4.898917e-02	1.435253e-02	-9.646272e-01	9.659770e-01		1.245181e-01	3.648050e-02	-2.451838e+00	2.455269e+00	1.980264e-01
+	Transition dipole moment:	0 -> 7		2.436936e-01	-3.809627e-01	-6.115430e-01	7.605945e-01		6.194074e-01	-9.683107e-01	-1.554388e+00	1.933239e+00	1.249711e-01
+	Transition dipole moment:	0 -> 8		9.521720e-01	-1.047705e+00	1.504152e-01	1.423707e+00		2.420180e+00	-2.663001e+00	3.823174e-01	3.618703e+00	4.402823e-01
+	Transition dipole moment:	0 -> 9		1.427014e+00	3.302498e-01	-4.739407e-02	1.465497e+00		3.627109e+00	8.394114e-01	-1.204637e-01	3.724922e+00	4.695956e-01
+	Transition dipole moment:	0 -> 10		1.792338e-04	-6.882499e-02	3.475501e-03	6.891292e-02		4.555670e-04	-1.749357e-01	8.833845e-03	1.751592e-01	1.049972e-03
+	Transition dipole moment:	0 -> 11		-5.417606e-02	4.936267e-01	-4.934748e-02	4.990366e-01		-1.377018e-01	1.254674e+00	-1.254288e-01	1.268425e+00	5.689437e-02
+	Transition dipole moment:	0 -> 12		1.535774e-02	-1.256363e-01	-1.739739e-02	1.277615e-01		3.903548e-02	-3.193357e-01	-4.421978e-02	3.247375e-01	3.751312e-03
+	Transition dipole moment:	0 -> 13		-2.092582e-02	4.809696e-02	2.433399e-01	2.489288e-01		-5.318815e-02	1.222503e-01	6.185085e-01	6.327139e-01	1.434361e-02
+	Transition dipole moment:	0 -> 14		4.077222e-03	3.048227e-02	-9.843869e-03	3.229078e-02		1.036327e-02	7.747823e-02	-2.502063e-02	8.207499e-02	2.514867e-04
+	Transition dipole moment:	0 -> 15		-3.342615e-03	9.165994e-03	1.720088e-02	1.977520e-02		-8.496082e-03	2.329764e-02	4.372028e-02	5.026357e-02	9.498112e-05
+	Transition dipole moment:	0 -> 16		-2.231789e-02	-1.476656e-02	-3.088020e-01	3.099594e-01		-5.672644e-02	-3.753286e-02	-7.848966e-01	7.878384e-01	2.356916e-02
+	Transition dipole moment:	0 -> 17		-6.797693e-02	-3.471580e-01	3.087155e-02	3.550952e-01		-1.727802e-01	-8.823877e-01	7.846766e-02	9.025620e-01	3.158926e-02
+	Transition dipole moment:	0 -> 18		-9.521141e-03	-5.007546e-02	-1.463069e-02	5.303076e-02		-2.420033e-02	-1.272792e-01	-3.718752e-02	1.347908e-01	7.095307e-04
+	Transition dipole moment:	0 -> 19		2.317688e-03	5.690626e-03	-7.753014e-03	9.892630e-03		5.890978e-03	1.446413e-02	-1.970620e-02	2.514456e-02	2.494300e-05
+	Transition dipole moment:	0 -> 20		1.050038e-01	-8.636483e-02	-2.220228e-02	1.377593e-01		2.668931e-01	-2.195175e-01	-5.643258e-02	3.501493e-01	4.969888e-03
+	Transition dipole moment:	0 -> 21		4.086002e-03	4.600984e-03	3.227755e-04	6.161871e-03		1.038558e-02	1.169454e-02	8.204137e-04	1.566192e-02	1.035174e-05
+	Transition dipole moment:	0 -> 22		-6.759342e-03	-1.087278e-03	-5.920763e-03	9.051315e-03		-1.718054e-02	-2.763585e-03	-1.504908e-02	2.300615e-02	2.334955e-05
+	Transition dipole moment:	0 -> 23		-1.144509e-02	8.449389e-04	-1.294735e-03	1.154904e-02		-2.909053e-02	2.147621e-03	-3.290889e-03	2.935475e-02	3.846979e-05
+	Transition dipole moment:	0 -> 24		-2.576324e-03	-3.273641e-04	1.185188e-02	1.213308e-02		-6.548364e-03	-8.320766e-04	3.012448e-02	3.083922e-02	4.521992e-05
+	Transition dipole moment:	0 -> 25		-1.906581e-03	1.860537e-02	-2.413211e-02	3.053119e-02		-4.846046e-03	4.729015e-02	-6.133771e-02	7.760256e-02	2.886526e-04
+	Transition dipole moment:	0 -> 26		-2.008159e-03	-3.554138e-04	1.223550e-02	1.240429e-02		-5.104232e-03	-9.033718e-04	3.109954e-02	3.152857e-02	4.783169e-05
+	Transition dipole moment:	0 -> 27		2.833698e-03	1.887461e-02	-6.952116e-03	2.031287e-02		7.202544e-03	4.797450e-02	-1.767052e-02	5.163019e-02	1.296996e-04
+	Transition dipole moment:	0 -> 28		2.006177e-01	-3.607689e-01	-9.243246e-02	4.230194e-01		5.099195e-01	-9.169833e-01	-2.349399e-01	1.075208e+00	5.764134e-02
+	Transition dipole moment:	0 -> 29		2.019499e-02	-3.102040e-02	2.147516e-01	2.179182e-01		5.133055e-02	-7.884600e-02	5.458443e-01	5.538930e-01	1.541961e-02
+	Transition dipole moment:	0 -> 30		-1.127425e-02	8.525602e-03	-7.079134e-01	7.080545e-01		-2.865629e-02	2.166992e-02	-1.799337e+00	1.799695e+00	1.637109e-01
+	Transition dipole moment:	0 -> 31		-1.619499e-02	3.741341e-03	4.742076e-02	5.024942e-02		-4.116357e-02	9.509541e-03	1.205316e-01	1.277213e-01	8.326900e-04
+	Transition dipole moment:	0 -> 32		-1.149271e-01	-3.516465e-01	-2.388814e-02	3.707212e-01		-2.921157e-01	-8.937965e-01	-6.071761e-02	9.422794e-01	4.534648e-02
+	Transition dipole moment:	0 -> 33		-2.618360e-02	-6.941617e-02	4.300672e-02	8.575408e-02		-6.655209e-02	-1.764383e-01	1.093122e-01	2.179652e-01	2.452682e-03
+	Transition dipole moment:	0 -> 34		7.654032e-04	-5.908720e-02	5.238075e-01	5.271302e-01		1.945461e-03	-1.501847e-01	1.331386e+00	1.339831e+00	9.377340e-02
+	Transition dipole moment:	0 -> 35		3.886278e-02	7.294279e-01	2.199567e-02	7.307935e-01		9.877936e-02	1.854021e+00	5.590743e-02	1.857492e+00	1.813720e-01
+	Transition dipole moment:	0 -> 36		6.171045e-03	-9.241702e-04	-1.953657e-03	6.538552e-03		1.568523e-02	-2.349007e-03	-4.965701e-03	1.661934e-02	2.147791e-05
+	Transition dipole moment:	0 -> 37		8.289905e-03	1.558121e-03	-5.811597e-04	8.455058e-03		2.107084e-02	3.960349e-03	-1.477161e-03	2.149062e-02	3.604500e-05
+	Transition dipole moment:	0 -> 38		-1.195490e-02	6.250971e-03	3.444672e-03	1.392336e-02		-3.038634e-02	1.588839e-02	8.755485e-03	3.538967e-02	9.885529e-05
+	Transition dipole moment:	0 -> 39		-2.027025e-02	5.545523e-03	9.946594e-02	1.016617e-01		-5.152186e-02	1.409532e-02	2.528173e-01	2.583984e-01	5.396984e-03
+	Transition dipole moment:	0 -> 40		-8.148966e-02	8.242127e-02	-5.051776e-03	1.160144e-01		-2.071261e-01	2.094940e-01	-1.284034e-02	2.948794e-01	7.060276e-03
+	Transition dipole moment:	0 -> 41		-1.723190e-02	-2.688134e-02	-4.775232e-03	3.228541e-02		-4.379913e-02	-6.832555e-02	-1.213743e-02	8.206134e-02	5.481206e-04
+	Transition dipole moment:	0 -> 42		8.340481e-01	-1.082416e-02	-7.351976e-04	8.341187e-01		2.119939e+00	-2.751228e-02	-1.868686e-03	2.120119e+00	3.730304e-01
+	Transition dipole moment:	0 -> 43		7.419896e-01	-4.785395e-03	2.920768e-03	7.420107e-01		1.885950e+00	-1.216326e-02	7.423854e-03	1.886004e+00	3.939393e-01
+	Transition dipole moment:	0 -> 44		-2.536515e-02	1.092614e-03	4.688362e-02	5.331659e-02		-6.447180e-02	2.777149e-03	1.191663e-01	1.355173e-01	2.119270e-03
+	Transition dipole moment:	0 -> 45		-9.279216e-02	5.450295e-02	-4.157132e-03	1.076951e-01		-2.358542e-01	1.385327e-01	-1.056638e-02	2.737337e-01	8.680972e-03
+	Transition dipole moment:	0 -> 46		9.919452e-03	-8.278031e-04	-2.567960e-03	1.027984e-02		2.521274e-02	-2.104066e-03	-6.527105e-03	2.612876e-02	8.050275e-05
+	Transition dipole moment:	0 -> 47		4.892161e-02	5.852725e-04	-9.462084e-04	4.893426e-02		1.243464e-01	1.487615e-03	-2.405022e-03	1.243785e-01	1.831807e-03
+	Transition dipole moment:	0 -> 48		7.957965e-01	-1.826851e-03	2.798816e-03	7.958035e-01		2.022713e+00	-4.643392e-03	7.113881e-03	2.022731e+00	4.863373e-01
+	Transition dipole moment:	0 -> 49		-5.630832e-03	6.751657e-03	2.284936e-03	9.083616e-03		-1.431215e-02	1.716100e-02	5.807728e-03	2.308825e-02	6.413893e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033428[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -672,7 +672,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.216943e+01	-3.311496e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	2.983714e-07	8.119164e-06
+		Error:            	2.983715e-07	8.119167e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	7.725357e-06	3.779300e-02	-7.257540e-08		4.088083e-06	1.999920e-02	-3.840525e-08
@@ -708,7 +708,7 @@ geometry_end |
 			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
 	SCF iter 0	4.610784e-06	0.000000e+00			
 	SCF iter 1	1.451265e-06	1.614795e-05			
-	SCF iter 2	5.111384e-07	5.347786e-06			
+	SCF iter 2	5.111384e-07	5.347785e-06			
 
 
 
@@ -757,13 +757,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029908e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.579965e-02
 
-	Elapsed time(omp) for the SCF = 0.023342[s].
+	Elapsed time(omp) for the SCF = 0.004561[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.037801[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026871[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -834,7 +834,7 @@ geometry_end |
 	Total dipole moment:	8	-2.707812e-02	-4.337193e-02	1.010790e-02	5.212023e-02		-6.882573e-02	-1.102405e-01	2.569173e-02	1.324764e-01
 	Total dipole moment:	9	-4.076274e-02	-6.926920e-02	3.168697e-02	8.639379e-02		-1.036086e-01	-1.760648e-01	8.054027e-02	2.195912e-01
 	Total dipole moment:	10	8.092630e-03	5.578868e-03	-2.279549e-02	2.482436e-02		2.056942e-02	1.418007e-02	-5.794036e-02	6.309723e-02
-	Total dipole moment:	11	-3.900869e-02	-5.422243e-02	-2.541452e-05	6.679634e-02		-9.915021e-02	-1.378197e-01	-6.459729e-05	1.697794e-01
+	Total dipole moment:	11	-3.900869e-02	-5.422243e-02	-2.541453e-05	6.679634e-02		-9.915021e-02	-1.378197e-01	-6.459730e-05	1.697794e-01
 	Total dipole moment:	12	1.455520e-03	-2.916702e-02	-2.598370e-02	3.908947e-02		3.699563e-03	-7.413519e-02	-6.604400e-02	9.935554e-02
 	Total dipole moment:	13	-1.231819e-02	-3.423802e-02	-2.658861e-03	3.648355e-02		-3.130973e-02	-8.702439e-02	-6.758152e-03	9.273196e-02
 	Total dipole moment:	14	7.458388e-02	4.371318e-02	-3.601197e-02	9.365073e-02		1.895734e-01	1.111078e-01	-9.153332e-02	2.380365e-01
@@ -877,7 +877,7 @@ geometry_end |
 					| i-th eigenstate |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Electronic dipole moment:	0	7.970953e-03	-2.184658e-02	5.705647e-04	2.326230e-02		2.026014e-02	-5.552849e-02	1.450231e-03	5.912689e-02
 	Electronic dipole moment:	1	9.953496e-03	-2.222232e-02	-7.809506e-03	2.557131e-02		2.529927e-02	-5.648351e-02	-1.984979e-02	6.499580e-02
-	Electronic dipole moment:	2	-4.625435e-03	-7.342399e-02	6.681687e-02	9.938295e-02		-1.175669e-02	-1.866252e-01	1.698316e-01	2.526063e-01
+	Electronic dipole moment:	2	-4.625435e-03	-7.342399e-02	6.681687e-02	9.938295e-02		-1.175668e-02	-1.866252e-01	1.698316e-01	2.526063e-01
 	Electronic dipole moment:	3	-2.501907e-02	-4.922277e-02	3.952572e-02	6.790521e-02		-6.359215e-02	-1.251118e-01	1.004644e-01	1.725979e-01
 	Electronic dipole moment:	4	1.216731e-01	5.158744e-02	3.619175e-03	1.322071e-01		3.092622e-01	1.311222e-01	9.199027e-03	3.360369e-01
 	Electronic dipole moment:	5	1.165815e-02	-1.720999e-02	-1.545908e-02	2.590520e-02		2.963206e-02	-4.374343e-02	-3.929307e-02	6.584446e-02
@@ -893,7 +893,7 @@ geometry_end |
 	Electronic dipole moment:	15	3.682282e-02	-2.171753e-03	-7.396335e-05	3.688688e-02		9.359430e-02	-5.520048e-03	-1.879961e-04	9.375713e-02
 	Electronic dipole moment:	16	-3.924654e-02	-4.818082e-02	6.735077e-03	6.250634e-02		-9.975476e-02	-1.224634e-01	1.711886e-02	1.588753e-01
 	Electronic dipole moment:	17	1.820498e-03	-4.296681e-02	1.390583e-02	4.519771e-02		4.627246e-03	-1.092108e-01	3.534510e-02	1.148812e-01
-	Electronic dipole moment:	18	-2.110262e-02	-6.907494e-02	-1.159345e-01	1.365924e-01		-5.363753e-02	-1.755710e-01	-2.946763e-01	3.471834e-01
+	Electronic dipole moment:	18	-2.110263e-02	-6.907494e-02	-1.159345e-01	1.365924e-01		-5.363753e-02	-1.755710e-01	-2.946763e-01	3.471834e-01
 	Electronic dipole moment:	19	1.024735e-01	6.603365e-02	1.716028e-02	1.231086e-01		2.604617e-01	1.678408e-01	4.361708e-02	3.129110e-01
 	Electronic dipole moment:	20	-2.307983e-03	-5.372172e-02	4.405980e-02	6.951702e-02		-5.866308e-03	-1.365470e-01	1.119889e-01	1.766947e-01
 	Electronic dipole moment:	21	3.700327e-02	2.902161e-02	-3.795826e-03	4.717949e-02		9.405295e-02	7.376558e-02	-9.648030e-03	1.199183e-01
@@ -926,59 +926,59 @@ geometry_end |
 	Electronic dipole moment:	48	-4.473328e-02	-8.799210e-02	6.079629e-02	1.159304e-01		-1.137007e-01	-2.236537e-01	1.545288e-01	2.946658e-01
 	Electronic dipole moment:	49	-2.217020e-02	-1.219261e-02	-8.965566e-03	2.684322e-02		-5.635103e-02	-3.099052e-02	-2.278820e-02	6.822868e-02
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.403590e-01	-2.928518e-01	-6.172387e-02	7.068463e-01		-1.627631e+00	-7.443553e-01	-1.568865e-01	1.796624e+00
-	Transition dipole moment:	0 -> 2		7.702063e-02	1.176012e-01	1.419631e+00	1.426574e+00		1.957670e-01	2.989126e-01	3.608342e+00	3.625990e+00
-	Transition dipole moment:	0 -> 3		3.105901e-01	1.277110e+00	-1.736071e-01	1.325751e+00		7.894414e-01	3.246090e+00	-4.412653e-01	3.369723e+00
-	Transition dipole moment:	0 -> 4		9.488687e-02	2.205109e-01	1.485764e-01	2.823181e-01		2.411784e-01	5.604830e-01	3.776436e-01	7.175813e-01
-	Transition dipole moment:	0 -> 5		1.007731e-03	6.570381e-02	-8.976855e-02	1.112493e-01		2.561397e-03	1.670025e-01	-2.281689e-01	2.827675e-01
-	Transition dipole moment:	0 -> 6		4.893524e-02	1.450003e-02	-9.635834e-01	9.649342e-01		1.243810e-01	3.685541e-02	-2.449185e+00	2.452618e+00
-	Transition dipole moment:	0 -> 7		2.421989e-01	-3.793368e-01	-6.122734e-01	7.598918e-01		6.156084e-01	-9.641783e-01	-1.556244e+00	1.931453e+00
-	Transition dipole moment:	0 -> 8		9.488390e-01	-1.048528e+00	1.498058e-01	1.422023e+00		2.411709e+00	-2.665093e+00	3.807685e-01	3.614422e+00
-	Transition dipole moment:	0 -> 9		1.429586e+00	3.274918e-01	-4.712176e-02	1.467374e+00		3.633645e+00	8.324013e-01	-1.197716e-01	3.729693e+00
-	Transition dipole moment:	0 -> 10		2.001950e-04	-6.870956e-02	3.453658e-03	6.879659e-02		5.088450e-04	-1.746423e-01	8.778326e-03	1.748635e-01
-	Transition dipole moment:	0 -> 11		-5.429540e-02	4.935341e-01	-4.935492e-02	4.989587e-01		-1.380052e-01	1.254439e+00	-1.254477e-01	1.268227e+00
-	Transition dipole moment:	0 -> 12		1.538989e-02	-1.256166e-01	-1.742315e-02	1.277496e-01		3.911719e-02	-3.192857e-01	-4.428523e-02	3.247071e-01
-	Transition dipole moment:	0 -> 13		-2.096815e-02	4.811658e-02	2.432546e-01	2.488527e-01		-5.329573e-02	1.223002e-01	6.182916e-01	6.325206e-01
-	Transition dipole moment:	0 -> 14		4.075281e-03	3.043824e-02	-9.828699e-03	3.224435e-02		1.035833e-02	7.736631e-02	-2.498207e-02	8.195697e-02
-	Transition dipole moment:	0 -> 15		-3.344824e-03	9.163387e-03	1.717533e-02	1.975215e-02		-8.501696e-03	2.329101e-02	4.365535e-02	5.020498e-02
-	Transition dipole moment:	0 -> 16		-2.232176e-02	-1.477341e-02	-3.090116e-01	3.101688e-01		-5.673626e-02	-3.755028e-02	-7.854292e-01	7.883705e-01
-	Transition dipole moment:	0 -> 17		-6.800303e-02	-3.473620e-01	3.087213e-02	3.552997e-01		-1.728465e-01	-8.829064e-01	7.846915e-02	9.030820e-01
-	Transition dipole moment:	0 -> 18		-9.498635e-03	-4.996996e-02	-1.463144e-02	5.292731e-02		-2.414313e-02	-1.270110e-01	-3.718943e-02	1.345278e-01
-	Transition dipole moment:	0 -> 19		2.314452e-03	5.702736e-03	-7.756313e-03	9.901428e-03		5.882750e-03	1.449491e-02	-1.971458e-02	2.516693e-02
-	Transition dipole moment:	0 -> 20		1.049624e-01	-8.633264e-02	-2.220052e-02	1.377073e-01		2.667880e-01	-2.194357e-01	-5.642811e-02	3.500171e-01
-	Transition dipole moment:	0 -> 21		4.079800e-03	4.599560e-03	3.234424e-04	6.156731e-03		1.036982e-02	1.169092e-02	8.221088e-04	1.564885e-02
-	Transition dipole moment:	0 -> 22		-6.758866e-03	-1.087299e-03	-5.920309e-03	9.050666e-03		-1.717933e-02	-2.763639e-03	-1.504793e-02	2.300450e-02
-	Transition dipole moment:	0 -> 23		-1.144591e-02	8.437513e-04	-1.294814e-03	1.154978e-02		-2.909262e-02	2.144602e-03	-3.291089e-03	2.935662e-02
-	Transition dipole moment:	0 -> 24		-2.574004e-03	-3.344215e-04	1.184424e-02	1.212531e-02		-6.542466e-03	-8.500148e-04	3.010505e-02	3.081948e-02
-	Transition dipole moment:	0 -> 25		-1.905393e-03	1.860536e-02	-2.412938e-02	3.052895e-02		-4.843028e-03	4.729012e-02	-6.133078e-02	7.759687e-02
-	Transition dipole moment:	0 -> 26		-2.008059e-03	-3.631493e-04	1.221730e-02	1.238655e-02		-5.103979e-03	-9.230337e-04	3.105329e-02	3.148348e-02
-	Transition dipole moment:	0 -> 27		2.834197e-03	1.884958e-02	-6.947299e-03	2.028804e-02		7.203812e-03	4.791087e-02	-1.765828e-02	5.156706e-02
-	Transition dipole moment:	0 -> 28		2.006223e-01	-3.607901e-01	-9.242050e-02	4.230371e-01		5.099312e-01	-9.170371e-01	-2.349095e-01	1.075253e+00
-	Transition dipole moment:	0 -> 29		2.019368e-02	-3.101806e-02	2.146470e-01	2.178147e-01		5.132723e-02	-7.884006e-02	5.455785e-01	5.536299e-01
-	Transition dipole moment:	0 -> 30		-1.127395e-02	8.519776e-03	-7.079818e-01	7.081228e-01		-2.865553e-02	2.165511e-02	-1.799511e+00	1.799869e+00
-	Transition dipole moment:	0 -> 31		-1.607945e-02	4.081191e-03	4.734593e-02	5.016814e-02		-4.086990e-02	1.037336e-02	1.203414e-01	1.275147e-01
-	Transition dipole moment:	0 -> 32		-1.149502e-01	-3.517884e-01	-2.381477e-02	3.708581e-01		-2.921742e-01	-8.941571e-01	-6.053113e-02	9.426275e-01
-	Transition dipole moment:	0 -> 33		-2.617082e-02	-6.938863e-02	4.298159e-02	8.571529e-02		-6.651961e-02	-1.763683e-01	1.092483e-01	2.178666e-01
-	Transition dipole moment:	0 -> 34		7.633222e-04	-5.911730e-02	5.238137e-01	5.271397e-01		1.940172e-03	-1.502612e-01	1.331402e+00	1.339856e+00
-	Transition dipole moment:	0 -> 35		3.884742e-02	7.293932e-01	2.201590e-02	7.307587e-01		9.874030e-02	1.853933e+00	5.595884e-02	1.857404e+00
-	Transition dipole moment:	0 -> 36		6.167564e-03	-9.244275e-04	-1.950404e-03	6.534332e-03		1.567639e-02	-2.349661e-03	-4.957433e-03	1.660862e-02
-	Transition dipole moment:	0 -> 37		8.286081e-03	1.557214e-03	-5.828579e-04	8.451259e-03		2.106112e-02	3.958044e-03	-1.481477e-03	2.148096e-02
-	Transition dipole moment:	0 -> 38		-1.194697e-02	6.249528e-03	3.443411e-03	1.391560e-02		-3.036618e-02	1.588472e-02	8.752280e-03	3.536992e-02
-	Transition dipole moment:	0 -> 39		-2.026413e-02	5.543267e-03	9.944804e-02	1.016429e-01		-5.150628e-02	1.408958e-02	2.527718e-01	2.583505e-01
-	Transition dipole moment:	0 -> 40		-8.144368e-02	8.239234e-02	-5.052892e-03	1.159616e-01		-2.070092e-01	2.094205e-01	-1.284317e-02	2.947452e-01
-	Transition dipole moment:	0 -> 41		-1.716766e-02	-2.691478e-02	-4.775384e-03	3.227907e-02		-4.363586e-02	-6.841056e-02	-1.213782e-02	8.204523e-02
-	Transition dipole moment:	0 -> 42		8.340174e-01	-1.081953e-02	-7.342526e-04	8.340879e-01		2.119861e+00	-2.750051e-02	-1.866284e-03	2.120040e+00
-	Transition dipole moment:	0 -> 43		7.419797e-01	-4.783800e-03	2.921056e-03	7.420009e-01		1.885925e+00	-1.215921e-02	7.424585e-03	1.885979e+00
-	Transition dipole moment:	0 -> 44		-2.535813e-02	1.091461e-03	4.688021e-02	5.331022e-02		-6.445395e-02	2.774218e-03	1.191576e-01	1.355011e-01
-	Transition dipole moment:	0 -> 45		-9.274955e-02	5.449524e-02	-4.155975e-03	1.076545e-01		-2.357459e-01	1.385131e-01	-1.056344e-02	2.736304e-01
-	Transition dipole moment:	0 -> 46		9.912743e-03	-8.280029e-04	-2.568563e-03	1.027354e-02		2.519569e-02	-2.104574e-03	-6.528637e-03	2.611273e-02
-	Transition dipole moment:	0 -> 47		4.885281e-02	5.864832e-04	-9.461508e-04	4.886549e-02		1.241715e-01	1.490692e-03	-2.404876e-03	1.242037e-01
-	Transition dipole moment:	0 -> 48		7.957732e-01	-1.828358e-03	2.798871e-03	7.957802e-01		2.022654e+00	-4.647223e-03	7.114022e-03	2.022672e+00
-	Transition dipole moment:	0 -> 49		-5.630741e-03	6.748356e-03	2.283548e-03	9.080757e-03		-1.431192e-02	1.715261e-02	5.804200e-03	2.308099e-02
-
-
-	Elapsed time(omp) for the CIS = 0.048003[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.403590e-01	-2.928518e-01	-6.172387e-02	7.068463e-01		-1.627631e+00	-7.443553e-01	-1.568865e-01	1.796624e+00	9.689985e-02
+	Transition dipole moment:	0 -> 2		7.702063e-02	1.176012e-01	1.419631e+00	1.426574e+00		1.957670e-01	2.989126e-01	3.608342e+00	3.625990e+00	4.173356e-01
+	Transition dipole moment:	0 -> 3		3.105901e-01	1.277110e+00	-1.736071e-01	1.325751e+00		7.894414e-01	3.246090e+00	-4.412653e-01	3.369723e+00	3.649492e-01
+	Transition dipole moment:	0 -> 4		9.488687e-02	2.205109e-01	1.485764e-01	2.823181e-01		2.411784e-01	5.604830e-01	3.776436e-01	7.175813e-01	1.661250e-02
+	Transition dipole moment:	0 -> 5		1.007731e-03	6.570381e-02	-8.976855e-02	1.112493e-01		2.561397e-03	1.670025e-01	-2.281689e-01	2.827675e-01	2.622880e-03
+	Transition dipole moment:	0 -> 6		4.893524e-02	1.450003e-02	-9.635834e-01	9.649342e-01		1.243810e-01	3.685541e-02	-2.449185e+00	2.452618e+00	1.975935e-01
+	Transition dipole moment:	0 -> 7		2.421989e-01	-3.793368e-01	-6.122734e-01	7.598918e-01		6.156084e-01	-9.641783e-01	-1.556244e+00	1.931453e+00	1.247353e-01
+	Transition dipole moment:	0 -> 8		9.488390e-01	-1.048528e+00	1.498058e-01	1.422023e+00		2.411709e+00	-2.665093e+00	3.807685e-01	3.614422e+00	4.392347e-01
+	Transition dipole moment:	0 -> 9		1.429586e+00	3.274918e-01	-4.712176e-02	1.467374e+00		3.633645e+00	8.324013e-01	-1.197716e-01	3.729693e+00	4.708035e-01
+	Transition dipole moment:	0 -> 10		2.001950e-04	-6.870956e-02	3.453658e-03	6.879659e-02		5.088450e-04	-1.746423e-01	8.778326e-03	1.748635e-01	1.046411e-03
+	Transition dipole moment:	0 -> 11		-5.429540e-02	4.935341e-01	-4.935492e-02	4.989587e-01		-1.380052e-01	1.254439e+00	-1.254477e-01	1.268227e+00	5.687448e-02
+	Transition dipole moment:	0 -> 12		1.538989e-02	-1.256166e-01	-1.742315e-02	1.277496e-01		3.911719e-02	-3.192857e-01	-4.428523e-02	3.247071e-01	3.750464e-03
+	Transition dipole moment:	0 -> 13		-2.096815e-02	4.811658e-02	2.432546e-01	2.488527e-01		-5.329573e-02	1.223002e-01	6.182916e-01	6.325206e-01	1.433416e-02
+	Transition dipole moment:	0 -> 14		4.075281e-03	3.043824e-02	-9.828699e-03	3.224435e-02		1.035833e-02	7.736631e-02	-2.498207e-02	8.195697e-02	2.507549e-04
+	Transition dipole moment:	0 -> 15		-3.344824e-03	9.163387e-03	1.717533e-02	1.975215e-02		-8.501696e-03	2.329101e-02	4.365535e-02	5.020498e-02	9.475573e-05
+	Transition dipole moment:	0 -> 16		-2.232176e-02	-1.477341e-02	-3.090116e-01	3.101688e-01		-5.673626e-02	-3.755028e-02	-7.854292e-01	7.883705e-01	2.360074e-02
+	Transition dipole moment:	0 -> 17		-6.800303e-02	-3.473620e-01	3.087213e-02	3.552997e-01		-1.728465e-01	-8.829064e-01	7.846915e-02	9.030820e-01	3.162509e-02
+	Transition dipole moment:	0 -> 18		-9.498635e-03	-4.996996e-02	-1.463144e-02	5.292731e-02		-2.414313e-02	-1.270110e-01	-3.718943e-02	1.345278e-01	7.067648e-04
+	Transition dipole moment:	0 -> 19		2.314452e-03	5.702736e-03	-7.756313e-03	9.901428e-03		5.882750e-03	1.449491e-02	-1.971458e-02	2.516693e-02	2.498730e-05
+	Transition dipole moment:	0 -> 20		1.049624e-01	-8.633264e-02	-2.220052e-02	1.377073e-01		2.667880e-01	-2.194357e-01	-5.642811e-02	3.500171e-01	4.966088e-03
+	Transition dipole moment:	0 -> 21		4.079800e-03	4.599560e-03	3.234424e-04	6.156731e-03		1.036982e-02	1.169092e-02	8.221088e-04	1.564885e-02	1.033434e-05
+	Transition dipole moment:	0 -> 22		-6.758866e-03	-1.087299e-03	-5.920309e-03	9.050666e-03		-1.717933e-02	-2.763639e-03	-1.504793e-02	2.300450e-02	2.334611e-05
+	Transition dipole moment:	0 -> 23		-1.144591e-02	8.437513e-04	-1.294814e-03	1.154978e-02		-2.909262e-02	2.144602e-03	-3.291089e-03	2.935662e-02	3.847445e-05
+	Transition dipole moment:	0 -> 24		-2.574004e-03	-3.344215e-04	1.184424e-02	1.212531e-02		-6.542466e-03	-8.500148e-04	3.010505e-02	3.081948e-02	4.516056e-05
+	Transition dipole moment:	0 -> 25		-1.905393e-03	1.860536e-02	-2.412938e-02	3.052895e-02		-4.843028e-03	4.729012e-02	-6.133078e-02	7.759687e-02	2.885994e-04
+	Transition dipole moment:	0 -> 26		-2.008059e-03	-3.631493e-04	1.221730e-02	1.238655e-02		-5.103979e-03	-9.230337e-04	3.105329e-02	3.148348e-02	4.769321e-05
+	Transition dipole moment:	0 -> 27		2.834197e-03	1.884958e-02	-6.947299e-03	2.028804e-02		7.203812e-03	4.791087e-02	-1.765828e-02	5.156706e-02	1.293775e-04
+	Transition dipole moment:	0 -> 28		2.006223e-01	-3.607901e-01	-9.242050e-02	4.230371e-01		5.099312e-01	-9.170371e-01	-2.349095e-01	1.075253e+00	5.764470e-02
+	Transition dipole moment:	0 -> 29		2.019368e-02	-3.101806e-02	2.146470e-01	2.178147e-01		5.132723e-02	-7.884006e-02	5.455785e-01	5.536299e-01	1.540453e-02
+	Transition dipole moment:	0 -> 30		-1.127395e-02	8.519776e-03	-7.079818e-01	7.081228e-01		-2.865553e-02	2.165511e-02	-1.799511e+00	1.799869e+00	1.637378e-01
+	Transition dipole moment:	0 -> 31		-1.607945e-02	4.081191e-03	4.734593e-02	5.016814e-02		-4.086990e-02	1.037336e-02	1.203414e-01	1.275147e-01	8.299677e-04
+	Transition dipole moment:	0 -> 32		-1.149502e-01	-3.517884e-01	-2.381477e-02	3.708581e-01		-2.921742e-01	-8.941571e-01	-6.053113e-02	9.426275e-01	4.537858e-02
+	Transition dipole moment:	0 -> 33		-2.617082e-02	-6.938863e-02	4.298159e-02	8.571529e-02		-6.651961e-02	-1.763683e-01	1.092483e-01	2.178666e-01	2.450365e-03
+	Transition dipole moment:	0 -> 34		7.633222e-04	-5.911730e-02	5.238137e-01	5.271397e-01		1.940172e-03	-1.502612e-01	1.331402e+00	1.339856e+00	9.377348e-02
+	Transition dipole moment:	0 -> 35		3.884742e-02	7.293932e-01	2.201590e-02	7.307587e-01		9.874030e-02	1.853933e+00	5.595884e-02	1.857404e+00	1.813481e-01
+	Transition dipole moment:	0 -> 36		6.167564e-03	-9.244275e-04	-1.950404e-03	6.534332e-03		1.567639e-02	-2.349661e-03	-4.957433e-03	1.660862e-02	2.144938e-05
+	Transition dipole moment:	0 -> 37		8.286081e-03	1.557214e-03	-5.828579e-04	8.451259e-03		2.106112e-02	3.958044e-03	-1.481477e-03	2.148096e-02	3.601125e-05
+	Transition dipole moment:	0 -> 38		-1.194697e-02	6.249528e-03	3.443411e-03	1.391560e-02		-3.036618e-02	1.588472e-02	8.752280e-03	3.536992e-02	9.874293e-05
+	Transition dipole moment:	0 -> 39		-2.026413e-02	5.543267e-03	9.944804e-02	1.016429e-01		-5.150628e-02	1.408958e-02	2.527718e-01	2.583505e-01	5.394812e-03
+	Transition dipole moment:	0 -> 40		-8.144368e-02	8.239234e-02	-5.052892e-03	1.159616e-01		-2.070092e-01	2.094205e-01	-1.284317e-02	2.947452e-01	7.053623e-03
+	Transition dipole moment:	0 -> 41		-1.716766e-02	-2.691478e-02	-4.775384e-03	3.227907e-02		-4.363586e-02	-6.841056e-02	-1.213782e-02	8.204523e-02	5.478847e-04
+	Transition dipole moment:	0 -> 42		8.340174e-01	-1.081953e-02	-7.342526e-04	8.340879e-01		2.119861e+00	-2.750051e-02	-1.866284e-03	2.120040e+00	3.729898e-01
+	Transition dipole moment:	0 -> 43		7.419797e-01	-4.783800e-03	2.921056e-03	7.420009e-01		1.885925e+00	-1.215921e-02	7.424585e-03	1.885979e+00	3.939221e-01
+	Transition dipole moment:	0 -> 44		-2.535813e-02	1.091461e-03	4.688021e-02	5.331022e-02		-6.445395e-02	2.774218e-03	1.191576e-01	1.355011e-01	2.118709e-03
+	Transition dipole moment:	0 -> 45		-9.274955e-02	5.449524e-02	-4.155975e-03	1.076545e-01		-2.357459e-01	1.385131e-01	-1.056344e-02	2.736304e-01	8.674182e-03
+	Transition dipole moment:	0 -> 46		9.912743e-03	-8.280029e-04	-2.568563e-03	1.027354e-02		2.519569e-02	-2.104574e-03	-6.528637e-03	2.611273e-02	8.040216e-05
+	Transition dipole moment:	0 -> 47		4.885281e-02	5.864832e-04	-9.461508e-04	4.886549e-02		1.241715e-01	1.490692e-03	-2.404876e-03	1.242037e-01	1.826619e-03
+	Transition dipole moment:	0 -> 48		7.957732e-01	-1.828358e-03	2.798871e-03	7.957802e-01		2.022654e+00	-4.647223e-03	7.114022e-03	2.022672e+00	4.862954e-01
+	Transition dipole moment:	0 -> 49		-5.630741e-03	6.748356e-03	2.283548e-03	9.080757e-03		-1.431192e-02	1.715261e-02	5.804200e-03	2.308099e-02	6.409689e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033309[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -989,7 +989,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.216945e+01	-3.311501e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	2.946238e-07	8.017187e-06
+		Error:            	2.946198e-07	8.017076e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	3.089896e-05	3.778845e-02	-2.902924e-07		1.635103e-05	1.999679e-02	-1.536161e-07
@@ -1024,8 +1024,8 @@ geometry_end |
 **********  START: AM1-SCF  **********
 			|  RMS density  | DIIS error | DIIS on/off | damping on/off |
 	SCF iter 0	7.605619e-06	0.000000e+00			
-	SCF iter 1	2.394681e-06	2.665929e-05			
-	SCF iter 2	8.436840e-07	8.833903e-06			
+	SCF iter 1	2.394682e-06	2.665929e-05			
+	SCF iter 2	8.436841e-07	8.833904e-06			
 
 
 
@@ -1074,13 +1074,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029949e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.580089e-02
 
-	Elapsed time(omp) for the SCF = 0.023195[s].
+	Elapsed time(omp) for the SCF = 0.004442[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.038188[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.029010[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1151,7 +1151,7 @@ geometry_end |
 	Total dipole moment:	8	-2.691144e-02	-4.313278e-02	9.961015e-03	5.180621e-02		-6.840206e-02	-1.096326e-01	2.531838e-02	1.316783e-01
 	Total dipole moment:	9	-4.092099e-02	-6.950002e-02	3.205459e-02	8.678869e-02		-1.040108e-01	-1.766515e-01	8.147466e-02	2.205949e-01
 	Total dipole moment:	10	8.151589e-03	5.593078e-03	-2.284285e-02	2.489030e-02		2.071928e-02	1.421619e-02	-5.806075e-02	6.326484e-02
-	Total dipole moment:	11	-3.894514e-02	-5.418335e-02	-1.204092e-06	6.672750e-02		-9.898869e-02	-1.377204e-01	-3.060497e-06	1.696044e-01
+	Total dipole moment:	11	-3.894514e-02	-5.418335e-02	-1.204087e-06	6.672750e-02		-9.898869e-02	-1.377204e-01	-3.060486e-06	1.696044e-01
 	Total dipole moment:	12	1.507253e-03	-2.908818e-02	-2.597531e-02	3.902705e-02		3.831056e-03	-7.393478e-02	-6.602266e-02	9.919688e-02
 	Total dipole moment:	13	-1.226980e-02	-3.422576e-02	-2.607696e-03	3.645203e-02		-3.118674e-02	-8.699321e-02	-6.628102e-03	9.265184e-02
 	Total dipole moment:	14	7.459945e-02	4.377328e-02	-3.608960e-02	9.372106e-02		1.896129e-01	1.112606e-01	-9.173063e-02	2.382152e-01
@@ -1200,7 +1200,7 @@ geometry_end |
 	Electronic dipole moment:	5	1.156941e-02	-1.724883e-02	-1.543275e-02	2.587553e-02		2.940651e-02	-4.384217e-02	-3.922614e-02	6.576906e-02
 	Electronic dipole moment:	6	8.819757e-02	-5.767154e-03	1.357389e-02	8.942216e-02		2.241759e-01	-1.465865e-02	3.450138e-02	2.272885e-01
 	Electronic dipole moment:	7	1.838006e-02	-2.001012e-02	9.134150e-04	2.718576e-02		4.671745e-02	-5.086065e-02	2.321670e-03	6.909932e-02
-	Electronic dipole moment:	8	7.464424e-04	-3.185396e-02	2.409892e-02	3.994984e-02		1.897268e-03	-8.096470e-02	6.125335e-02	1.015424e-01
+	Electronic dipole moment:	8	7.464425e-04	-3.185396e-02	2.409892e-02	3.994984e-02		1.897268e-03	-8.096470e-02	6.125335e-02	1.015424e-01
 	Electronic dipole moment:	9	-1.326311e-02	-5.822120e-02	4.619249e-02	7.549413e-02		-3.371146e-02	-1.479836e-01	1.174096e-01	1.918870e-01
 	Electronic dipole moment:	10	3.580947e-02	1.687190e-02	-8.704952e-03	4.053092e-02		9.101861e-02	4.288410e-02	-2.212579e-02	1.030193e-01
 	Electronic dipole moment:	11	-1.128726e-02	-4.290453e-02	1.413670e-02	4.656229e-02		-2.868936e-02	-1.090525e-01	3.593191e-02	1.183496e-01
@@ -1231,7 +1231,7 @@ geometry_end |
 	Electronic dipole moment:	36	-3.832259e-02	-4.757458e-02	-3.060081e-02	6.832548e-02		-9.740633e-02	-1.209225e-01	-7.777952e-02	1.736661e-01
 	Electronic dipole moment:	37	3.501721e-02	-4.786109e-02	-4.797270e-03	5.949708e-02		8.900488e-02	-1.216508e-01	-1.219345e-02	1.512265e-01
 	Electronic dipole moment:	38	3.338822e-02	-5.495820e-02	2.665053e-02	6.960911e-02		8.486441e-02	-1.396898e-01	6.773890e-02	1.769287e-01
-	Electronic dipole moment:	39	6.082889e-03	-7.311324e-02	-1.289258e-01	1.483388e-01		1.546117e-02	-1.858354e-01	-3.276968e-01	3.770398e-01
+	Electronic dipole moment:	39	6.082890e-03	-7.311324e-02	-1.289258e-01	1.483388e-01		1.546117e-02	-1.858354e-01	-3.276968e-01	3.770398e-01
 	Electronic dipole moment:	40	7.262654e-02	-1.527074e-03	5.174880e-02	8.919015e-02		1.845983e-01	-3.881435e-03	1.315323e-01	2.266988e-01
 	Electronic dipole moment:	41	6.264126e-02	-1.879652e-02	5.728924e-02	8.694420e-02		1.592182e-01	-4.777599e-02	1.456147e-01	2.209902e-01
 	Electronic dipole moment:	42	4.714685e-02	1.452094e-02	-1.133675e-03	4.934540e-02		1.198354e-01	3.690856e-02	-2.881514e-03	1.254235e-01
@@ -1243,59 +1243,59 @@ geometry_end |
 	Electronic dipole moment:	48	-4.471492e-02	-8.800352e-02	6.086389e-02	1.159675e-01		-1.136540e-01	-2.236827e-01	1.547006e-01	2.947600e-01
 	Electronic dipole moment:	49	-2.202950e-02	-1.213828e-02	-8.965900e-03	2.670251e-02		-5.599340e-02	-3.085245e-02	-2.278905e-02	6.787102e-02
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.407394e-01	-2.926889e-01	-6.167849e-02	7.071195e-01		-1.628597e+00	-7.439412e-01	-1.567711e-01	1.797319e+00
-	Transition dipole moment:	0 -> 2		7.678245e-02	1.175819e-01	1.420497e+00	1.427422e+00		1.951616e-01	2.988635e-01	3.610545e+00	3.628146e+00
-	Transition dipole moment:	0 -> 3		3.095690e-01	1.278104e+00	-1.737228e-01	1.326485e+00		7.868461e-01	3.248617e+00	-4.415595e-01	3.371590e+00
-	Transition dipole moment:	0 -> 4		9.477469e-02	2.213382e-01	1.494428e-01	2.833831e-01		2.408933e-01	5.625856e-01	3.798459e-01	7.202881e-01
-	Transition dipole moment:	0 -> 5		9.664048e-04	6.561447e-02	-8.815326e-02	1.098963e-01		2.456357e-03	1.667754e-01	-2.240633e-01	2.793285e-01
-	Transition dipole moment:	0 -> 6		4.884495e-02	1.474284e-02	-9.618448e-01	9.631971e-01		1.241515e-01	3.747256e-02	-2.444766e+00	2.448203e+00
-	Transition dipole moment:	0 -> 7		2.397614e-01	-3.766689e-01	-6.134783e-01	7.587626e-01		6.094129e-01	-9.573970e-01	-1.559307e+00	1.928582e+00
-	Transition dipole moment:	0 -> 8		9.433273e-01	-1.049849e+00	1.488070e-01	1.419223e+00		2.397699e+00	-2.668451e+00	3.782298e-01	3.607305e+00
-	Transition dipole moment:	0 -> 9		1.433801e+00	3.229476e-01	-4.667637e-02	1.470463e+00		3.644360e+00	8.208512e-01	-1.186395e-01	3.737544e+00
-	Transition dipole moment:	0 -> 10		2.335316e-04	-6.851517e-02	3.417653e-03	6.860075e-02		5.935782e-04	-1.741482e-01	8.686809e-03	1.743658e-01
-	Transition dipole moment:	0 -> 11		-5.449401e-02	4.933806e-01	-4.936700e-02	4.988298e-01		-1.385100e-01	1.254049e+00	-1.254784e-01	1.267899e+00
-	Transition dipole moment:	0 -> 12		1.544301e-02	-1.255808e-01	-1.746452e-02	1.277264e-01		3.925223e-02	-3.191947e-01	-4.439040e-02	3.246483e-01
-	Transition dipole moment:	0 -> 13		-2.103872e-02	4.814985e-02	2.431108e-01	2.487245e-01		-5.347511e-02	1.223847e-01	6.179261e-01	6.321948e-01
-	Transition dipole moment:	0 -> 14		4.071791e-03	3.036448e-02	-9.803435e-03	3.216658e-02		1.034946e-02	7.717884e-02	-2.491785e-02	8.175930e-02
-	Transition dipole moment:	0 -> 15		-3.348510e-03	9.159520e-03	1.713572e-02	1.971655e-02		-8.511065e-03	2.328118e-02	4.355466e-02	5.011447e-02
-	Transition dipole moment:	0 -> 16		-2.232833e-02	-1.478461e-02	-3.093591e-01	3.105161e-01		-5.675298e-02	-3.757875e-02	-7.863127e-01	7.892532e-01
-	Transition dipole moment:	0 -> 17		-6.804685e-02	-3.477003e-01	3.087304e-02	3.556388e-01		-1.729579e-01	-8.837661e-01	7.847147e-02	9.039440e-01
-	Transition dipole moment:	0 -> 18		-9.461267e-03	-4.979544e-02	-1.463252e-02	5.275616e-02		-2.404815e-02	-1.265674e-01	-3.719217e-02	1.340928e-01
-	Transition dipole moment:	0 -> 19		2.309361e-03	5.722740e-03	-7.761688e-03	9.915982e-03		5.869811e-03	1.454576e-02	-1.972825e-02	2.520392e-02
-	Transition dipole moment:	0 -> 20		1.048926e-01	-8.627913e-02	-2.219761e-02	1.376201e-01		2.666105e-01	-2.192997e-01	-5.642071e-02	3.497954e-01
-	Transition dipole moment:	0 -> 21		4.069758e-03	4.597139e-03	3.245620e-04	6.148330e-03		1.034429e-02	1.168476e-02	8.249546e-04	1.562750e-02
-	Transition dipole moment:	0 -> 22		-6.757787e-03	-1.087198e-03	-5.919674e-03	9.049432e-03		-1.717658e-02	-2.763382e-03	-1.504631e-02	2.300137e-02
-	Transition dipole moment:	0 -> 23		-1.144670e-02	8.411930e-04	-1.294816e-03	1.155037e-02		-2.909461e-02	2.138100e-03	-3.291094e-03	2.935811e-02
-	Transition dipole moment:	0 -> 24		-2.571478e-03	-3.464919e-04	1.183117e-02	1.211235e-02		-6.536045e-03	-8.806947e-04	3.007184e-02	3.078654e-02
-	Transition dipole moment:	0 -> 25		-1.903349e-03	1.860544e-02	-2.412518e-02	3.052555e-02		-4.837833e-03	4.729031e-02	-6.132010e-02	7.758823e-02
-	Transition dipole moment:	0 -> 26		-2.007910e-03	-3.763327e-04	1.218698e-02	1.235701e-02		-5.103598e-03	-9.565425e-04	3.097621e-02	3.140840e-02
-	Transition dipole moment:	0 -> 27		2.833863e-03	1.880748e-02	-6.939512e-03	2.024621e-02		7.202963e-03	4.780386e-02	-1.763848e-02	5.146074e-02
-	Transition dipole moment:	0 -> 28		2.006292e-01	-3.608250e-01	-9.240017e-02	4.230656e-01		5.099486e-01	-9.171257e-01	-2.348579e-01	1.075326e+00
-	Transition dipole moment:	0 -> 29		2.019116e-02	-3.101393e-02	2.144750e-01	2.176443e-01		5.132082e-02	-7.882956e-02	5.451411e-01	5.531968e-01
-	Transition dipole moment:	0 -> 30		-1.127328e-02	8.509827e-03	-7.080947e-01	7.082356e-01		-2.865382e-02	2.162983e-02	-1.799798e+00	1.800156e+00
-	Transition dipole moment:	0 -> 31		-1.589139e-02	4.632982e-03	4.721805e-02	5.003544e-02		-4.039190e-02	1.177587e-02	1.200163e-01	1.271774e-01
-	Transition dipole moment:	0 -> 32		-1.149870e-01	-3.520250e-01	-2.369467e-02	3.710863e-01		-2.922678e-01	-8.947586e-01	-6.022586e-02	9.432076e-01
-	Transition dipole moment:	0 -> 33		-2.614863e-02	-6.934440e-02	4.294003e-02	8.565188e-02		-6.646321e-02	-1.762559e-01	1.091427e-01	2.177054e-01
-	Transition dipole moment:	0 -> 34		7.598812e-04	-5.916519e-02	5.238242e-01	5.271555e-01		1.931426e-03	-1.503830e-01	1.331429e+00	1.339896e+00
-	Transition dipole moment:	0 -> 35		3.882114e-02	7.293350e-01	2.204828e-02	7.307002e-01		9.867352e-02	1.853785e+00	5.604115e-02	1.857255e+00
-	Transition dipole moment:	0 -> 36		6.161437e-03	-9.249359e-04	-1.946043e-03	6.527319e-03		1.566081e-02	-2.350953e-03	-4.946348e-03	1.659079e-02
-	Transition dipole moment:	0 -> 37		8.278937e-03	1.554952e-03	-5.856182e-04	8.444029e-03		2.104296e-02	3.952295e-03	-1.488493e-03	2.146259e-02
-	Transition dipole moment:	0 -> 38		-1.193448e-02	6.247596e-03	3.441483e-03	1.390353e-02		-3.033443e-02	1.587981e-02	8.747380e-03	3.533925e-02
-	Transition dipole moment:	0 -> 39		-2.025361e-02	5.539421e-03	9.941805e-02	1.016112e-01		-5.147955e-02	1.407981e-02	2.526955e-01	2.582700e-01
-	Transition dipole moment:	0 -> 40		-8.136619e-02	8.234408e-02	-5.054430e-03	1.158730e-01		-2.068123e-01	2.092978e-01	-1.284708e-02	2.945199e-01
-	Transition dipole moment:	0 -> 41		-1.706292e-02	-2.696900e-02	-4.775249e-03	3.226876e-02		-4.336962e-02	-6.854837e-02	-1.213748e-02	8.201903e-02
-	Transition dipole moment:	0 -> 42		8.339661e-01	-1.081240e-02	-7.327408e-04	8.340365e-01		2.119731e+00	-2.748238e-02	-1.862442e-03	2.119910e+00
-	Transition dipole moment:	0 -> 43		7.419642e-01	-4.781177e-03	2.921555e-03	7.419854e-01		1.885885e+00	-1.215254e-02	7.425853e-03	1.885939e+00
-	Transition dipole moment:	0 -> 44		-2.534637e-02	1.089563e-03	4.687493e-02	5.329996e-02		-6.442406e-02	2.769394e-03	1.191442e-01	1.354750e-01
-	Transition dipole moment:	0 -> 45		-9.267851e-02	5.448268e-02	-4.154045e-03	1.075868e-01		-2.355653e-01	1.384812e-01	-1.055853e-02	2.734585e-01
-	Transition dipole moment:	0 -> 46		9.900513e-03	-8.284270e-04	-2.570155e-03	1.026217e-02		2.516460e-02	-2.105652e-03	-6.532685e-03	2.608384e-02
-	Transition dipole moment:	0 -> 47		4.873400e-02	5.880298e-04	-9.460858e-04	4.874673e-02		1.238695e-01	1.494623e-03	-2.404711e-03	1.239019e-01
-	Transition dipole moment:	0 -> 48		7.957341e-01	-1.831051e-03	2.798948e-03	7.957411e-01		2.022555e+00	-4.654068e-03	7.114218e-03	2.022573e+00
-	Transition dipole moment:	0 -> 49		-5.628017e-03	6.742993e-03	2.281331e-03	9.074525e-03		-1.430500e-02	1.713898e-02	5.798567e-03	2.306515e-02
-
-
-	Elapsed time(omp) for the CIS = 0.048330[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.407394e-01	-2.926889e-01	-6.167849e-02	7.071195e-01		-1.628597e+00	-7.439412e-01	-1.567711e-01	1.797319e+00	9.696874e-02
+	Transition dipole moment:	0 -> 2		7.678245e-02	1.175819e-01	1.420497e+00	1.427422e+00		1.951616e-01	2.988635e-01	3.610545e+00	3.628146e+00	4.178156e-01
+	Transition dipole moment:	0 -> 3		3.095690e-01	1.278104e+00	-1.737228e-01	1.326485e+00		7.868461e-01	3.248617e+00	-4.415595e-01	3.371590e+00	3.653371e-01
+	Transition dipole moment:	0 -> 4		9.477469e-02	2.213382e-01	1.494428e-01	2.833831e-01		2.408933e-01	5.625856e-01	3.798459e-01	7.202881e-01	1.673723e-02
+	Transition dipole moment:	0 -> 5		9.664048e-04	6.561447e-02	-8.815326e-02	1.098963e-01		2.456357e-03	1.667754e-01	-2.240633e-01	2.793285e-01	2.559325e-03
+	Transition dipole moment:	0 -> 6		4.884495e-02	1.474284e-02	-9.618448e-01	9.631971e-01		1.241515e-01	3.747256e-02	-2.444766e+00	2.448203e+00	1.968735e-01
+	Transition dipole moment:	0 -> 7		2.397614e-01	-3.766689e-01	-6.134783e-01	7.587626e-01		6.094129e-01	-9.573970e-01	-1.559307e+00	1.928582e+00	1.243568e-01
+	Transition dipole moment:	0 -> 8		9.433273e-01	-1.049849e+00	1.488070e-01	1.419223e+00		2.397699e+00	-2.668451e+00	3.782298e-01	3.607305e+00	4.374961e-01
+	Transition dipole moment:	0 -> 9		1.433801e+00	3.229476e-01	-4.667637e-02	1.470463e+00		3.644360e+00	8.208512e-01	-1.186395e-01	3.737544e+00	4.727945e-01
+	Transition dipole moment:	0 -> 10		2.335316e-04	-6.851517e-02	3.417653e-03	6.860075e-02		5.935782e-04	-1.741482e-01	8.686809e-03	1.743658e-01	1.040430e-03
+	Transition dipole moment:	0 -> 11		-5.449401e-02	4.933806e-01	-4.936700e-02	4.988298e-01		-1.385100e-01	1.254049e+00	-1.254784e-01	1.267899e+00	5.684154e-02
+	Transition dipole moment:	0 -> 12		1.544301e-02	-1.255808e-01	-1.746452e-02	1.277264e-01		3.925223e-02	-3.191947e-01	-4.439040e-02	3.246483e-01	3.748864e-03
+	Transition dipole moment:	0 -> 13		-2.103872e-02	4.814985e-02	2.431108e-01	2.487245e-01		-5.347511e-02	1.223847e-01	6.179261e-01	6.321948e-01	1.431826e-02
+	Transition dipole moment:	0 -> 14		4.071791e-03	3.036448e-02	-9.803435e-03	3.216658e-02		1.034946e-02	7.717884e-02	-2.491785e-02	8.175930e-02	2.495319e-04
+	Transition dipole moment:	0 -> 15		-3.348510e-03	9.159520e-03	1.713572e-02	1.971655e-02		-8.511065e-03	2.328118e-02	4.355466e-02	5.011447e-02	9.440759e-05
+	Transition dipole moment:	0 -> 16		-2.232833e-02	-1.478461e-02	-3.093591e-01	3.105161e-01		-5.675298e-02	-3.757875e-02	-7.863127e-01	7.892532e-01	2.365315e-02
+	Transition dipole moment:	0 -> 17		-6.804685e-02	-3.477003e-01	3.087304e-02	3.556388e-01		-1.729579e-01	-8.837661e-01	7.847147e-02	9.039440e-01	3.168452e-02
+	Transition dipole moment:	0 -> 18		-9.461267e-03	-4.979544e-02	-1.463252e-02	5.275616e-02		-2.404815e-02	-1.265674e-01	-3.719217e-02	1.340928e-01	7.022008e-04
+	Transition dipole moment:	0 -> 19		2.309361e-03	5.722740e-03	-7.761688e-03	9.915982e-03		5.869811e-03	1.454576e-02	-1.972825e-02	2.520392e-02	2.506067e-05
+	Transition dipole moment:	0 -> 20		1.048926e-01	-8.627913e-02	-2.219761e-02	1.376201e-01		2.666105e-01	-2.192997e-01	-5.642071e-02	3.497954e-01	4.959717e-03
+	Transition dipole moment:	0 -> 21		4.069758e-03	4.597139e-03	3.245620e-04	6.148330e-03		1.034429e-02	1.168476e-02	8.249546e-04	1.562750e-02	1.030593e-05
+	Transition dipole moment:	0 -> 22		-6.757787e-03	-1.087198e-03	-5.919674e-03	9.049432e-03		-1.717658e-02	-2.763382e-03	-1.504631e-02	2.300137e-02	2.333961e-05
+	Transition dipole moment:	0 -> 23		-1.144670e-02	8.411930e-04	-1.294816e-03	1.155037e-02		-2.909461e-02	2.138100e-03	-3.291094e-03	2.935811e-02	3.847798e-05
+	Transition dipole moment:	0 -> 24		-2.571478e-03	-3.464919e-04	1.183117e-02	1.211235e-02		-6.536045e-03	-8.806947e-04	3.007184e-02	3.078654e-02	4.506161e-05
+	Transition dipole moment:	0 -> 25		-1.903349e-03	1.860544e-02	-2.412518e-02	3.052555e-02		-4.837833e-03	4.729031e-02	-6.132010e-02	7.758823e-02	2.885171e-04
+	Transition dipole moment:	0 -> 26		-2.007910e-03	-3.763327e-04	1.218698e-02	1.235701e-02		-5.103598e-03	-9.565425e-04	3.097621e-02	3.140840e-02	4.746310e-05
+	Transition dipole moment:	0 -> 27		2.833863e-03	1.880748e-02	-6.939512e-03	2.024621e-02		7.202963e-03	4.780386e-02	-1.763848e-02	5.146074e-02	1.288362e-04
+	Transition dipole moment:	0 -> 28		2.006292e-01	-3.608250e-01	-9.240017e-02	4.230656e-01		5.099486e-01	-9.171257e-01	-2.348579e-01	1.075326e+00	5.765009e-02
+	Transition dipole moment:	0 -> 29		2.019116e-02	-3.101393e-02	2.144750e-01	2.176443e-01		5.132082e-02	-7.882956e-02	5.451411e-01	5.531968e-01	1.537969e-02
+	Transition dipole moment:	0 -> 30		-1.127328e-02	8.509827e-03	-7.080947e-01	7.082356e-01		-2.865382e-02	2.162983e-02	-1.799798e+00	1.800156e+00	1.637822e-01
+	Transition dipole moment:	0 -> 31		-1.589139e-02	4.632982e-03	4.721805e-02	5.003544e-02		-4.039190e-02	1.177587e-02	1.200163e-01	1.271774e-01	8.255320e-04
+	Transition dipole moment:	0 -> 32		-1.149870e-01	-3.520250e-01	-2.369467e-02	3.710863e-01		-2.922678e-01	-8.947586e-01	-6.022586e-02	9.432076e-01	4.543210e-02
+	Transition dipole moment:	0 -> 33		-2.614863e-02	-6.934440e-02	4.294003e-02	8.565188e-02		-6.646321e-02	-1.762559e-01	1.091427e-01	2.177054e-01	2.446578e-03
+	Transition dipole moment:	0 -> 34		7.598812e-04	-5.916519e-02	5.238242e-01	5.271555e-01		1.931426e-03	-1.503830e-01	1.331429e+00	1.339896e+00	9.377357e-02
+	Transition dipole moment:	0 -> 35		3.882114e-02	7.293350e-01	2.204828e-02	7.307002e-01		9.867352e-02	1.853785e+00	5.604115e-02	1.857255e+00	1.813081e-01
+	Transition dipole moment:	0 -> 36		6.161437e-03	-9.249359e-04	-1.946043e-03	6.527319e-03		1.566081e-02	-2.350953e-03	-4.946348e-03	1.659079e-02	2.140201e-05
+	Transition dipole moment:	0 -> 37		8.278937e-03	1.554952e-03	-5.856182e-04	8.444029e-03		2.104296e-02	3.952295e-03	-1.488493e-03	2.146259e-02	3.594739e-05
+	Transition dipole moment:	0 -> 38		-1.193448e-02	6.247596e-03	3.441483e-03	1.390353e-02		-3.033443e-02	1.587981e-02	8.747380e-03	3.533925e-02	9.856832e-05
+	Transition dipole moment:	0 -> 39		-2.025361e-02	5.539421e-03	9.941805e-02	1.016112e-01		-5.147955e-02	1.407981e-02	2.526955e-01	2.582700e-01	5.391170e-03
+	Transition dipole moment:	0 -> 40		-8.136619e-02	8.234408e-02	-5.054430e-03	1.158730e-01		-2.068123e-01	2.092978e-01	-1.284708e-02	2.945199e-01	7.042463e-03
+	Transition dipole moment:	0 -> 41		-1.706292e-02	-2.696900e-02	-4.775249e-03	3.226876e-02		-4.336962e-02	-6.854837e-02	-1.213748e-02	8.201903e-02	5.475004e-04
+	Transition dipole moment:	0 -> 42		8.339661e-01	-1.081240e-02	-7.327408e-04	8.340365e-01		2.119731e+00	-2.748238e-02	-1.862442e-03	2.119910e+00	3.729221e-01
+	Transition dipole moment:	0 -> 43		7.419642e-01	-4.781177e-03	2.921555e-03	7.419854e-01		1.885885e+00	-1.215254e-02	7.425853e-03	1.885939e+00	3.938944e-01
+	Transition dipole moment:	0 -> 44		-2.534637e-02	1.089563e-03	4.687493e-02	5.329996e-02		-6.442406e-02	2.769394e-03	1.191442e-01	1.354750e-01	2.117801e-03
+	Transition dipole moment:	0 -> 45		-9.267851e-02	5.448268e-02	-4.154045e-03	1.075868e-01		-2.355653e-01	1.384812e-01	-1.055853e-02	2.734585e-01	8.662897e-03
+	Transition dipole moment:	0 -> 46		9.900513e-03	-8.284270e-04	-2.570155e-03	1.026217e-02		2.516460e-02	-2.105652e-03	-6.532685e-03	2.608384e-02	8.022127e-05
+	Transition dipole moment:	0 -> 47		4.873400e-02	5.880298e-04	-9.460858e-04	4.874673e-02		1.238695e-01	1.494623e-03	-2.404711e-03	1.239019e-01	1.817679e-03
+	Transition dipole moment:	0 -> 48		7.957341e-01	-1.831051e-03	2.798948e-03	7.957411e-01		2.022555e+00	-4.654068e-03	7.114218e-03	2.022573e+00	4.862256e-01
+	Transition dipole moment:	0 -> 49		-5.628017e-03	6.742993e-03	2.281331e-03	9.074525e-03		-1.430500e-02	1.713898e-02	5.798567e-03	2.306515e-02	6.400614e-05
+
+
+	Elapsed time(omp) for the CIS = 0.035411[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -1306,7 +1306,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.216948e+01	-3.311509e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	2.292038e-07	6.237002e-06
+		Error:            	2.292079e-07	6.237115e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	6.951391e-05	3.778086e-02	-6.531342e-07		3.678517e-05	1.999277e-02	-3.456238e-07
@@ -1392,13 +1392,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029924e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.580181e-02
 
-	Elapsed time(omp) for the SCF = 0.023956[s].
+	Elapsed time(omp) for the SCF = 0.004793[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.039107[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026858[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1561,59 +1561,59 @@ geometry_end |
 	Electronic dipole moment:	48	-4.468536e-02	-8.801644e-02	6.095857e-02	1.160156e-01		-1.135789e-01	-2.237155e-01	1.549413e-01	2.948823e-01
 	Electronic dipole moment:	49	-2.183222e-02	-1.206231e-02	-8.966816e-03	2.650564e-02		-5.549199e-02	-3.065934e-02	-2.279138e-02	6.737064e-02
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.412718e-01	-2.924594e-01	-6.161449e-02	7.075015e-01		-1.629951e+00	-7.433578e-01	-1.566085e-01	1.798290e+00
-	Transition dipole moment:	0 -> 2		7.644817e-02	1.175539e-01	1.421714e+00	1.428613e+00		1.943119e-01	2.987924e-01	3.613638e+00	3.631173e+00
-	Transition dipole moment:	0 -> 3		3.081372e-01	1.279501e+00	-1.738829e-01	1.327519e+00		7.832067e-01	3.252167e+00	-4.419663e-01	3.374217e+00
-	Transition dipole moment:	0 -> 4		9.461194e-02	2.224877e-01	1.506548e-01	2.848668e-01		2.404796e-01	5.655076e-01	3.829263e-01	7.240593e-01
-	Transition dipole moment:	0 -> 5		9.085285e-04	6.548698e-02	-8.591167e-02	1.080286e-01		2.309250e-03	1.664513e-01	-2.183657e-01	2.745814e-01
-	Transition dipole moment:	0 -> 6		4.871658e-02	1.508401e-02	-9.593749e-01	9.607294e-01		1.238252e-01	3.833974e-02	-2.438488e+00	2.441931e+00
-	Transition dipole moment:	0 -> 7		2.364137e-01	-3.729624e-01	-6.151756e-01	7.572538e-01		6.009037e-01	-9.479760e-01	-1.563621e+00	1.924748e+00
-	Transition dipole moment:	0 -> 8		9.356438e-01	-1.051613e+00	1.474227e-01	1.415292e+00		2.378170e+00	-2.672933e+00	3.747113e-01	3.597314e+00
-	Transition dipole moment:	0 -> 9		1.439606e+00	3.166479e-01	-4.606389e-02	1.474738e+00		3.659114e+00	8.048388e-01	-1.170827e-01	3.748412e+00
-	Transition dipole moment:	0 -> 10		2.810612e-04	-6.824413e-02	3.367232e-03	6.832773e-02		7.143865e-04	-1.734593e-01	8.558652e-03	1.736718e-01
-	Transition dipole moment:	0 -> 11		-5.477622e-02	4.931699e-01	-4.938492e-02	4.986540e-01		-1.392273e-01	1.253513e+00	-1.255240e-01	1.267452e+00
-	Transition dipole moment:	0 -> 12		1.551811e-02	-1.255270e-01	-1.752633e-02	1.276911e-01		3.944310e-02	-3.190580e-01	-4.454748e-02	3.245585e-01
-	Transition dipole moment:	0 -> 13		-2.113853e-02	4.819660e-02	2.429124e-01	2.485482e-01		-5.372881e-02	1.225036e-01	6.174219e-01	6.317466e-01
-	Transition dipole moment:	0 -> 14		4.067104e-03	3.026150e-02	-9.767974e-03	3.205796e-02		1.033755e-02	7.691707e-02	-2.482772e-02	8.148323e-02
-	Transition dipole moment:	0 -> 15		-3.353517e-03	9.154147e-03	1.708040e-02	1.966684e-02		-8.523792e-03	2.326753e-02	4.341405e-02	4.998813e-02
-	Transition dipole moment:	0 -> 16		-2.233748e-02	-1.480069e-02	-3.098509e-01	3.110074e-01		-5.677622e-02	-3.761960e-02	-7.875627e-01	7.905022e-01
-	Transition dipole moment:	0 -> 17		-6.810786e-02	-3.481791e-01	3.087464e-02	3.561188e-01		-1.731129e-01	-8.849832e-01	7.847554e-02	9.051639e-01
-	Transition dipole moment:	0 -> 18		-9.408873e-03	-4.955148e-02	-1.463416e-02	5.251700e-02		-2.391498e-02	-1.259473e-01	-3.719633e-02	1.334849e-01
-	Transition dipole moment:	0 -> 19		2.302119e-03	5.750141e-03	-7.769237e-03	9.936041e-03		5.851405e-03	1.461540e-02	-1.974743e-02	2.525490e-02
-	Transition dipole moment:	0 -> 20		1.047971e-01	-8.620384e-02	-2.219359e-02	1.374994e-01		2.663676e-01	-2.191083e-01	-5.641048e-02	3.494886e-01
-	Transition dipole moment:	0 -> 21		4.055801e-03	4.593664e-03	3.261813e-04	6.136584e-03		1.030882e-02	1.167593e-02	8.290703e-04	1.559764e-02
-	Transition dipole moment:	0 -> 22		-6.756595e-03	-1.087171e-03	-5.919077e-03	9.048149e-03		-1.717356e-02	-2.763314e-03	-1.504480e-02	2.299810e-02
-	Transition dipole moment:	0 -> 23		-1.144862e-02	8.378419e-04	-1.294928e-03	1.155204e-02		-2.909949e-02	2.129582e-03	-3.291380e-03	2.936237e-02
-	Transition dipole moment:	0 -> 24		-2.567911e-03	-3.632693e-04	1.181286e-02	1.209421e-02		-6.526980e-03	-9.233385e-04	3.002530e-02	3.074041e-02
-	Transition dipole moment:	0 -> 25		-1.900531e-03	1.860541e-02	-2.411896e-02	3.052045e-02		-4.830668e-03	4.729025e-02	-6.130430e-02	7.757525e-02
-	Transition dipole moment:	0 -> 26		-2.007633e-03	-3.948455e-04	1.214464e-02	1.231579e-02		-5.102895e-03	-1.003597e-03	3.086859e-02	3.130362e-02
-	Transition dipole moment:	0 -> 27		2.833381e-03	1.874834e-02	-6.928585e-03	2.018746e-02		7.201738e-03	4.765354e-02	-1.761071e-02	5.131142e-02
-	Transition dipole moment:	0 -> 28		2.006440e-01	-3.608747e-01	-9.237253e-02	4.231090e-01		5.099863e-01	-9.172522e-01	-2.347876e-01	1.075436e+00
-	Transition dipole moment:	0 -> 29		2.018848e-02	-3.100897e-02	2.142349e-01	2.174068e-01		5.131400e-02	-7.881695e-02	5.445310e-01	5.525932e-01
-	Transition dipole moment:	0 -> 30		-1.127278e-02	8.496221e-03	-7.082514e-01	7.083920e-01		-2.865256e-02	2.159524e-02	-1.800196e+00	1.800553e+00
-	Transition dipole moment:	0 -> 31		-1.563806e-02	5.376928e-03	4.703576e-02	4.985803e-02		-3.974798e-02	1.366679e-02	1.195530e-01	1.267265e-01
-	Transition dipole moment:	0 -> 32		-1.150404e-01	-3.523545e-01	-2.353114e-02	3.714051e-01		-2.924036e-01	-8.955960e-01	-5.981020e-02	9.440177e-01
-	Transition dipole moment:	0 -> 33		-2.611840e-02	-6.928286e-02	4.288149e-02	8.556347e-02		-6.638635e-02	-1.760995e-01	1.089939e-01	2.174807e-01
-	Transition dipole moment:	0 -> 34		7.550858e-04	-5.923227e-02	5.238383e-01	5.271770e-01		1.919237e-03	-1.505535e-01	1.331464e+00	1.339951e+00
-	Transition dipole moment:	0 -> 35		3.878522e-02	7.292519e-01	2.209376e-02	7.306167e-01		9.858220e-02	1.853574e+00	5.615675e-02	1.857043e+00
-	Transition dipole moment:	0 -> 36		6.153017e-03	-9.256690e-04	-1.940015e-03	6.517679e-03		1.563941e-02	-2.352816e-03	-4.931026e-03	1.656629e-02
-	Transition dipole moment:	0 -> 37		8.269066e-03	1.551628e-03	-5.895708e-04	8.434014e-03		2.101787e-02	3.943845e-03	-1.498540e-03	2.143713e-02
-	Transition dipole moment:	0 -> 38		-1.191710e-02	6.244511e-03	3.438578e-03	1.388650e-02		-3.029025e-02	1.587197e-02	8.739996e-03	3.529598e-02
-	Transition dipole moment:	0 -> 39		-2.023863e-02	5.534107e-03	9.937819e-02	1.015690e-01		-5.144148e-02	1.406630e-02	2.525942e-01	2.581626e-01
-	Transition dipole moment:	0 -> 40		-8.125664e-02	8.227767e-02	-5.056852e-03	1.157490e-01		-2.065338e-01	2.091290e-01	-1.285324e-02	2.942046e-01
-	Transition dipole moment:	0 -> 41		-1.691464e-02	-2.704793e-02	-4.775034e-03	3.225673e-02		-4.299274e-02	-6.874900e-02	-1.213693e-02	8.198845e-02
-	Transition dipole moment:	0 -> 42		8.338886e-01	-1.080160e-02	-7.306137e-04	8.339589e-01		2.119534e+00	-2.745492e-02	-1.857035e-03	2.119712e+00
-	Transition dipole moment:	0 -> 43		7.419416e-01	-4.777302e-03	2.922264e-03	7.419628e-01		1.885828e+00	-1.214269e-02	7.427655e-03	1.885882e+00
-	Transition dipole moment:	0 -> 44		-2.532978e-02	1.086875e-03	4.686702e-02	5.328505e-02		-6.438188e-02	2.762560e-03	1.191241e-01	1.354371e-01
-	Transition dipole moment:	0 -> 45		-9.257825e-02	5.446452e-02	-4.151305e-03	1.074912e-01		-2.353105e-01	1.384350e-01	-1.055157e-02	2.732153e-01
-	Transition dipole moment:	0 -> 46		9.883364e-03	-8.290446e-04	-2.572477e-03	1.024626e-02		2.512101e-02	-2.107222e-03	-6.538585e-03	2.604340e-02
-	Transition dipole moment:	0 -> 47		4.856761e-02	5.902561e-04	-9.460446e-04	4.858041e-02		1.234466e-01	1.500282e-03	-2.404606e-03	1.234791e-01
-	Transition dipole moment:	0 -> 48		7.956787e-01	-1.834571e-03	2.799030e-03	7.956858e-01		2.022414e+00	-4.663014e-03	7.114427e-03	2.022432e+00
-	Transition dipole moment:	0 -> 49		-5.624017e-03	6.735477e-03	2.278310e-03	9.065700e-03		-1.429483e-02	1.711988e-02	5.790888e-03	2.304272e-02
-
-
-	Elapsed time(omp) for the CIS = 0.049163[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.412718e-01	-2.924594e-01	-6.161449e-02	7.075015e-01		-1.629951e+00	-7.433578e-01	-1.566085e-01	1.798290e+00	9.706500e-02
+	Transition dipole moment:	0 -> 2		7.644817e-02	1.175539e-01	1.421714e+00	1.428613e+00		1.943119e-01	2.987924e-01	3.613638e+00	3.631173e+00	4.184899e-01
+	Transition dipole moment:	0 -> 3		3.081372e-01	1.279501e+00	-1.738829e-01	1.327519e+00		7.832067e-01	3.252167e+00	-4.419663e-01	3.374217e+00	3.658834e-01
+	Transition dipole moment:	0 -> 4		9.461194e-02	2.224877e-01	1.506548e-01	2.848668e-01		2.404796e-01	5.655076e-01	3.829263e-01	7.240593e-01	1.691177e-02
+	Transition dipole moment:	0 -> 5		9.085285e-04	6.548698e-02	-8.591167e-02	1.080286e-01		2.309250e-03	1.664513e-01	-2.183657e-01	2.745814e-01	2.472879e-03
+	Transition dipole moment:	0 -> 6		4.871658e-02	1.508401e-02	-9.593749e-01	9.607294e-01		1.238252e-01	3.833974e-02	-2.438488e+00	2.441931e+00	1.958531e-01
+	Transition dipole moment:	0 -> 7		2.364137e-01	-3.729624e-01	-6.151756e-01	7.572538e-01		6.009037e-01	-9.479760e-01	-1.563621e+00	1.924748e+00	1.238513e-01
+	Transition dipole moment:	0 -> 8		9.356438e-01	-1.051613e+00	1.474227e-01	1.415292e+00		2.378170e+00	-2.672933e+00	3.747113e-01	3.597314e+00	4.350614e-01
+	Transition dipole moment:	0 -> 9		1.439606e+00	3.166479e-01	-4.606389e-02	1.474738e+00		3.659114e+00	8.048388e-01	-1.170827e-01	3.748412e+00	4.755583e-01
+	Transition dipole moment:	0 -> 10		2.810612e-04	-6.824413e-02	3.367232e-03	6.832773e-02		7.143865e-04	-1.734593e-01	8.558652e-03	1.736718e-01	1.032120e-03
+	Transition dipole moment:	0 -> 11		-5.477622e-02	4.931699e-01	-4.938492e-02	4.986540e-01		-1.392273e-01	1.253513e+00	-1.255240e-01	1.267452e+00	5.679650e-02
+	Transition dipole moment:	0 -> 12		1.551811e-02	-1.255270e-01	-1.752633e-02	1.276911e-01		3.944310e-02	-3.190580e-01	-4.454748e-02	3.245585e-01	3.746451e-03
+	Transition dipole moment:	0 -> 13		-2.113853e-02	4.819660e-02	2.429124e-01	2.485482e-01		-5.372881e-02	1.225036e-01	6.174219e-01	6.317466e-01	1.429636e-02
+	Transition dipole moment:	0 -> 14		4.067104e-03	3.026150e-02	-9.767974e-03	3.205796e-02		1.033755e-02	7.691707e-02	-2.482772e-02	8.148323e-02	2.478287e-04
+	Transition dipole moment:	0 -> 15		-3.353517e-03	9.154147e-03	1.708040e-02	1.966684e-02		-8.523792e-03	2.326753e-02	4.341405e-02	4.998813e-02	9.392267e-05
+	Transition dipole moment:	0 -> 16		-2.233748e-02	-1.480069e-02	-3.098509e-01	3.110074e-01		-5.677622e-02	-3.761960e-02	-7.875627e-01	7.905022e-01	2.372741e-02
+	Transition dipole moment:	0 -> 17		-6.810786e-02	-3.481791e-01	3.087464e-02	3.561188e-01		-1.731129e-01	-8.849832e-01	7.847554e-02	9.051639e-01	3.176876e-02
+	Transition dipole moment:	0 -> 18		-9.408873e-03	-4.955148e-02	-1.463416e-02	5.251700e-02		-2.391498e-02	-1.259473e-01	-3.719633e-02	1.334849e-01	6.958481e-04
+	Transition dipole moment:	0 -> 19		2.302119e-03	5.750141e-03	-7.769237e-03	9.936041e-03		5.851405e-03	1.461540e-02	-1.974743e-02	2.525490e-02	2.516199e-05
+	Transition dipole moment:	0 -> 20		1.047971e-01	-8.620384e-02	-2.219359e-02	1.374994e-01		2.663676e-01	-2.191083e-01	-5.641048e-02	3.494886e-01	4.950908e-03
+	Transition dipole moment:	0 -> 21		4.055801e-03	4.593664e-03	3.261813e-04	6.136584e-03		1.030882e-02	1.167593e-02	8.290703e-04	1.559764e-02	1.026629e-05
+	Transition dipole moment:	0 -> 22		-6.756595e-03	-1.087171e-03	-5.919077e-03	9.048149e-03		-1.717356e-02	-2.763314e-03	-1.504480e-02	2.299810e-02	2.333279e-05
+	Transition dipole moment:	0 -> 23		-1.144862e-02	8.378419e-04	-1.294928e-03	1.155204e-02		-2.909949e-02	2.129582e-03	-3.291380e-03	2.936237e-02	3.848859e-05
+	Transition dipole moment:	0 -> 24		-2.567911e-03	-3.632693e-04	1.181286e-02	1.209421e-02		-6.526980e-03	-9.233385e-04	3.002530e-02	3.074041e-02	4.492321e-05
+	Transition dipole moment:	0 -> 25		-1.900531e-03	1.860541e-02	-2.411896e-02	3.052045e-02		-4.830668e-03	4.729025e-02	-6.130430e-02	7.757525e-02	2.883953e-04
+	Transition dipole moment:	0 -> 26		-2.007633e-03	-3.948455e-04	1.214464e-02	1.231579e-02		-5.102895e-03	-1.003597e-03	3.086859e-02	3.130362e-02	4.714289e-05
+	Transition dipole moment:	0 -> 27		2.833381e-03	1.874834e-02	-6.928585e-03	2.018746e-02		7.201738e-03	4.765354e-02	-1.761071e-02	5.131142e-02	1.280779e-04
+	Transition dipole moment:	0 -> 28		2.006440e-01	-3.608747e-01	-9.237253e-02	4.231090e-01		5.099863e-01	-9.172522e-01	-2.347876e-01	1.075436e+00	5.765858e-02
+	Transition dipole moment:	0 -> 29		2.018848e-02	-3.100897e-02	2.142349e-01	2.174068e-01		5.131400e-02	-7.881695e-02	5.445310e-01	5.525932e-01	1.534512e-02
+	Transition dipole moment:	0 -> 30		-1.127278e-02	8.496221e-03	-7.082514e-01	7.083920e-01		-2.865256e-02	2.159524e-02	-1.800196e+00	1.800553e+00	1.638436e-01
+	Transition dipole moment:	0 -> 31		-1.563806e-02	5.376928e-03	4.703576e-02	4.985803e-02		-3.974798e-02	1.366679e-02	1.195530e-01	1.267265e-01	8.196176e-04
+	Transition dipole moment:	0 -> 32		-1.150404e-01	-3.523545e-01	-2.353114e-02	3.714051e-01		-2.924036e-01	-8.955960e-01	-5.981020e-02	9.440177e-01	4.550689e-02
+	Transition dipole moment:	0 -> 33		-2.611840e-02	-6.928286e-02	4.288149e-02	8.556347e-02		-6.638635e-02	-1.760995e-01	1.089939e-01	2.174807e-01	2.441303e-03
+	Transition dipole moment:	0 -> 34		7.550858e-04	-5.923227e-02	5.238383e-01	5.271770e-01		1.919237e-03	-1.505535e-01	1.331464e+00	1.339951e+00	9.377346e-02
+	Transition dipole moment:	0 -> 35		3.878522e-02	7.292519e-01	2.209376e-02	7.306167e-01		9.858220e-02	1.853574e+00	5.615675e-02	1.857043e+00	1.812512e-01
+	Transition dipole moment:	0 -> 36		6.153017e-03	-9.256690e-04	-1.940015e-03	6.517679e-03		1.563941e-02	-2.352816e-03	-4.931026e-03	1.656629e-02	2.133695e-05
+	Transition dipole moment:	0 -> 37		8.269066e-03	1.551628e-03	-5.895708e-04	8.434014e-03		2.101787e-02	3.943845e-03	-1.498540e-03	2.143713e-02	3.585899e-05
+	Transition dipole moment:	0 -> 38		-1.191710e-02	6.244511e-03	3.438578e-03	1.388650e-02		-3.029025e-02	1.587197e-02	8.739996e-03	3.529598e-02	9.832226e-05
+	Transition dipole moment:	0 -> 39		-2.023863e-02	5.534107e-03	9.937819e-02	1.015690e-01		-5.144148e-02	1.406630e-02	2.525942e-01	2.581626e-01	5.386290e-03
+	Transition dipole moment:	0 -> 40		-8.125664e-02	8.227767e-02	-5.056852e-03	1.157490e-01		-2.065338e-01	2.091290e-01	-1.285324e-02	2.942046e-01	7.026867e-03
+	Transition dipole moment:	0 -> 41		-1.691464e-02	-2.704793e-02	-4.775034e-03	3.225673e-02		-4.299274e-02	-6.874900e-02	-1.213693e-02	8.198845e-02	5.470438e-04
+	Transition dipole moment:	0 -> 42		8.338886e-01	-1.080160e-02	-7.306137e-04	8.339589e-01		2.119534e+00	-2.745492e-02	-1.857035e-03	2.119712e+00	3.728222e-01
+	Transition dipole moment:	0 -> 43		7.419416e-01	-4.777302e-03	2.922264e-03	7.419628e-01		1.885828e+00	-1.214269e-02	7.427655e-03	1.885882e+00	3.938546e-01
+	Transition dipole moment:	0 -> 44		-2.532978e-02	1.086875e-03	4.686702e-02	5.328505e-02		-6.438188e-02	2.762560e-03	1.191241e-01	1.354371e-01	2.116489e-03
+	Transition dipole moment:	0 -> 45		-9.257825e-02	5.446452e-02	-4.151305e-03	1.074912e-01		-2.353105e-01	1.384350e-01	-1.055157e-02	2.732153e-01	8.646953e-03
+	Transition dipole moment:	0 -> 46		9.883364e-03	-8.290446e-04	-2.572477e-03	1.024626e-02		2.512101e-02	-2.107222e-03	-6.538585e-03	2.604340e-02	7.996846e-05
+	Transition dipole moment:	0 -> 47		4.856761e-02	5.902561e-04	-9.460446e-04	4.858041e-02		1.234466e-01	1.500282e-03	-2.404606e-03	1.234791e-01	1.805196e-03
+	Transition dipole moment:	0 -> 48		7.956787e-01	-1.834571e-03	2.799030e-03	7.956858e-01		2.022414e+00	-4.663014e-03	7.114427e-03	2.022432e+00	4.861270e-01
+	Transition dipole moment:	0 -> 49		-5.624017e-03	6.735477e-03	2.278310e-03	9.065700e-03		-1.429483e-02	1.711988e-02	5.790888e-03	2.304272e-02	6.387781e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033180[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -1624,7 +1624,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.216952e+01	-3.311521e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	3.309167e-07	9.004774e-06
+		Error:            	3.309168e-07	9.004777e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.235586e-04	3.777025e-02	-1.161070e-06		6.538441e-05	1.998716e-02	-6.144120e-07
@@ -1710,13 +1710,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	7.029948e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	7.580354e-02
 
-	Elapsed time(omp) for the SCF = 0.025711[s].
+	Elapsed time(omp) for the SCF = 0.004745[s].
 **********  DONE: AM1-SCF  **********
 
 
 **********  START: AM1-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.041858[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026944[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1788,7 +1788,7 @@ geometry_end |
 	Total dipole moment:	9	-4.141569e-02	-7.021983e-02	3.322197e-02	8.803285e-02		-1.052682e-01	-1.784810e-01	8.444183e-02	2.237572e-01
 	Total dipole moment:	10	8.335073e-03	5.634334e-03	-2.299364e-02	2.509833e-02		2.118565e-02	1.432105e-02	-5.844400e-02	6.379362e-02
 	Total dipole moment:	11	-3.874041e-02	-5.405658e-02	7.616670e-05	6.650518e-02		-9.846833e-02	-1.373981e-01	1.935965e-04	1.690393e-01
-	Total dipole moment:	12	1.668113e-03	-2.884029e-02	-2.594543e-02	3.882925e-02		4.239922e-03	-7.330473e-02	-6.594671e-02	9.869412e-02
+	Total dipole moment:	12	1.668114e-03	-2.884029e-02	-2.594543e-02	3.882925e-02		4.239922e-03	-7.330473e-02	-6.594671e-02	9.869412e-02
 	Total dipole moment:	13	-1.211214e-02	-3.418392e-02	-2.445960e-03	3.634868e-02		-3.078599e-02	-8.688687e-02	-6.217012e-03	9.238916e-02
 	Total dipole moment:	14	7.464096e-02	4.395762e-02	-3.633827e-02	9.393623e-02		1.897184e-01	1.117292e-01	-9.236270e-02	2.387621e-01
 	Total dipole moment:	15	9.192438e-03	-1.339465e-02	-1.425085e-02	2.161028e-02		2.336485e-02	-3.404581e-02	-3.622205e-02	5.492787e-02
@@ -1811,12 +1811,12 @@ geometry_end |
 	Total dipole moment:	32	4.889788e-02	3.930052e-02	-1.811011e-03	6.275996e-02		1.242860e-01	9.989197e-02	-4.603133e-03	1.595199e-01
 	Total dipole moment:	33	-2.816937e-02	-3.868088e-02	2.934828e-02	5.613418e-02		-7.159942e-02	-9.831701e-02	7.459590e-02	1.426789e-01
 	Total dipole moment:	34	-9.763339e-02	-3.783227e-02	-4.367123e-03	1.047980e-01		-2.481594e-01	-9.616006e-02	-1.110012e-02	2.663701e-01
-	Total dipole moment:	35	2.200351e-04	1.941082e-02	-1.339465e-02	2.358485e-02		5.592735e-04	4.933740e-02	-3.404581e-02	5.994672e-02
+	Total dipole moment:	35	2.200351e-04	1.941082e-02	-1.339465e-02	2.358485e-02		5.592736e-04	4.933740e-02	-3.404581e-02	5.994672e-02
 	Total dipole moment:	36	-6.560592e-02	-5.855672e-02	-4.457717e-02	9.859082e-02		-1.667537e-01	-1.488364e-01	-1.133039e-01	2.505929e-01
 	Total dipole moment:	37	7.589828e-03	-5.883098e-02	-1.892130e-02	6.226319e-02		1.929142e-02	-1.495335e-01	-4.809315e-02	1.582573e-01
 	Total dipole moment:	38	5.461298e-03	-6.620402e-02	1.298441e-02	6.768599e-02		1.388124e-02	-1.682739e-01	3.300309e-02	1.720407e-01
 	Total dipole moment:	39	-2.185047e-02	-8.430755e-02	-1.431716e-01	1.675808e-01		-5.553837e-02	-2.142885e-01	-3.639060e-01	4.259479e-01
-	Total dipole moment:	40	4.528449e-02	-1.231365e-02	3.753600e-02	6.009378e-02		1.151017e-01	-3.129819e-02	9.540701e-02	1.527432e-01
+	Total dipole moment:	40	4.528449e-02	-1.231365e-02	3.753600e-02	6.009378e-02		1.151017e-01	-3.129820e-02	9.540701e-02	1.527432e-01
 	Total dipole moment:	41	3.506995e-02	-2.977682e-02	4.319557e-02	6.310640e-02		8.913895e-02	-7.568515e-02	1.097922e-01	1.604005e-01
 	Total dipole moment:	42	1.962775e-02	3.409478e-03	-1.526252e-02	2.509617e-02		4.988878e-02	8.666032e-03	-3.879346e-02	6.378811e-02
 	Total dipole moment:	43	-6.187212e-02	-9.188539e-02	1.479646e-02	1.117588e-01		-1.572633e-01	-2.335494e-01	3.760886e-02	2.840625e-01
@@ -1867,7 +1867,7 @@ geometry_end |
 	Electronic dipole moment:	36	-3.799962e-02	-4.737861e-02	-3.045081e-02	6.794083e-02		-9.658543e-02	-1.204244e-01	-7.739826e-02	1.726884e-01
 	Electronic dipole moment:	37	3.519613e-02	-4.765287e-02	-4.794939e-03	5.943530e-02		8.945965e-02	-1.211215e-01	-1.218752e-02	1.510695e-01
 	Electronic dipole moment:	38	3.306760e-02	-5.502592e-02	2.711077e-02	6.968724e-02		8.404947e-02	-1.398620e-01	6.890872e-02	1.771273e-01
-	Electronic dipole moment:	39	5.755827e-03	-7.312945e-02	-1.290452e-01	1.484376e-01		1.462985e-02	-1.858766e-01	-3.280003e-01	3.772908e-01
+	Electronic dipole moment:	39	5.755827e-03	-7.312945e-02	-1.290452e-01	1.484376e-01		1.462986e-02	-1.858766e-01	-3.280003e-01	3.772908e-01
 	Electronic dipole moment:	40	7.289079e-02	-1.135550e-03	5.166236e-02	8.934963e-02		1.852699e-01	-2.886281e-03	1.313126e-01	2.271042e-01
 	Electronic dipole moment:	41	6.267625e-02	-1.859872e-02	5.732193e-02	8.694842e-02		1.593072e-01	-4.727324e-02	1.456978e-01	2.210009e-01
 	Electronic dipole moment:	42	4.723405e-02	1.458758e-02	-1.136159e-03	4.944840e-02		1.200570e-01	3.707795e-02	-2.887829e-03	1.256853e-01
@@ -1879,59 +1879,59 @@ geometry_end |
 	Electronic dipole moment:	48	-4.464402e-02	-8.802940e-02	6.107565e-02	1.160711e-01		-1.134738e-01	-2.237485e-01	1.552388e-01	2.950234e-01
 	Electronic dipole moment:	49	-2.157992e-02	-1.196585e-02	-8.967530e-03	2.625435e-02		-5.485070e-02	-3.041416e-02	-2.279319e-02	6.673192e-02
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-6.419542e-01	-2.921654e-01	-6.153256e-02	7.079916e-01		-1.631685e+00	-7.426104e-01	-1.564002e-01	1.799536e+00
-	Transition dipole moment:	0 -> 2		7.602240e-02	1.175187e-01	1.423270e+00	1.430135e+00		1.932297e-01	2.987027e-01	3.617592e+00	3.635042e+00
-	Transition dipole moment:	0 -> 3		3.063121e-01	1.281283e+00	-1.740896e-01	1.328842e+00		7.785678e-01	3.256698e+00	-4.424917e-01	3.377581e+00
-	Transition dipole moment:	0 -> 4		9.440265e-02	2.239611e-01	1.521974e-01	2.867656e-01		2.399477e-01	5.692525e-01	3.868474e-01	7.288856e-01
-	Transition dipole moment:	0 -> 5		8.381559e-04	6.532430e-02	-8.311155e-02	1.057142e-01		2.130380e-03	1.660378e-01	-2.112485e-01	2.686988e-01
-	Transition dipole moment:	0 -> 6		4.855122e-02	1.551616e-02	-9.561939e-01	9.575515e-01		1.234049e-01	3.943815e-02	-2.430403e+00	2.433854e+00
-	Transition dipole moment:	0 -> 7		2.322756e-01	-3.683264e-01	-6.173221e-01	7.554488e-01		5.903858e-01	-9.361925e-01	-1.569077e+00	1.920160e+00
-	Transition dipole moment:	0 -> 8		9.259035e-01	-1.053718e+00	1.456943e-01	1.410265e+00		2.353413e+00	-2.678285e+00	3.703181e-01	3.584536e+00
-	Transition dipole moment:	0 -> 9		1.446844e+00	3.087216e-01	-4.530419e-02	1.480108e+00		3.677512e+00	7.846923e-01	-1.151518e-01	3.762060e+00
-	Transition dipole moment:	0 -> 10		3.445146e-04	-6.789711e-02	3.303013e-03	6.797828e-02		8.756690e-04	-1.725773e-01	8.395424e-03	1.727836e-01
-	Transition dipole moment:	0 -> 11		-5.513921e-02	4.928958e-01	-4.940730e-02	4.984253e-01		-1.401499e-01	1.252817e+00	-1.255809e-01	1.266871e+00
-	Transition dipole moment:	0 -> 12		1.561487e-02	-1.254596e-01	-1.760370e-02	1.276473e-01		3.968904e-02	-3.188865e-01	-4.474414e-02	3.244470e-01
-	Transition dipole moment:	0 -> 13		-2.126705e-02	4.825681e-02	2.426553e-01	2.483196e-01		-5.405546e-02	1.226566e-01	6.167684e-01	6.311655e-01
-	Transition dipole moment:	0 -> 14		4.060984e-03	3.012895e-02	-9.722653e-03	3.191826e-02		1.032199e-02	7.658016e-02	-2.471252e-02	8.112813e-02
-	Transition dipole moment:	0 -> 15		-3.359887e-03	9.147330e-03	1.701081e-02	1.960434e-02		-8.539982e-03	2.325020e-02	4.323718e-02	4.982928e-02
-	Transition dipole moment:	0 -> 16		-2.234932e-02	-1.482090e-02	-3.104772e-01	3.116331e-01		-5.680632e-02	-3.767097e-02	-7.891544e-01	7.920926e-01
-	Transition dipole moment:	0 -> 17		-6.818628e-02	-3.487881e-01	3.087668e-02	3.567295e-01		-1.733123e-01	-8.865312e-01	7.848070e-02	9.067160e-01
-	Transition dipole moment:	0 -> 18		-9.342840e-03	-4.924344e-02	-1.463544e-02	5.221495e-02		-2.374714e-02	-1.251644e-01	-3.719959e-02	1.327172e-01
-	Transition dipole moment:	0 -> 19		2.292922e-03	5.785470e-03	-7.778824e-03	9.961890e-03		5.828028e-03	1.470520e-02	-1.977180e-02	2.532060e-02
-	Transition dipole moment:	0 -> 20		1.046725e-01	-8.610725e-02	-2.218837e-02	1.373431e-01		2.660511e-01	-2.188629e-01	-5.639721e-02	3.490913e-01
-	Transition dipole moment:	0 -> 21		4.037819e-03	4.589198e-03	3.282178e-04	6.121474e-03		1.026311e-02	1.166458e-02	8.342467e-04	1.555924e-02
-	Transition dipole moment:	0 -> 22		-6.754852e-03	-1.087044e-03	-5.918105e-03	9.046195e-03		-1.716912e-02	-2.762990e-03	-1.504232e-02	2.299314e-02
-	Transition dipole moment:	0 -> 23		-1.145055e-02	8.333460e-04	-1.294986e-03	1.155363e-02		-2.910439e-02	2.118155e-03	-3.291528e-03	2.936641e-02
-	Transition dipole moment:	0 -> 24		-2.563478e-03	-3.848771e-04	1.178934e-02	1.207096e-02		-6.515712e-03	-9.782602e-04	2.996552e-02	3.068133e-02
-	Transition dipole moment:	0 -> 25		-1.896886e-03	1.860548e-02	-2.411122e-02	3.051414e-02		-4.821404e-03	4.729041e-02	-6.128461e-02	7.755922e-02
-	Transition dipole moment:	0 -> 26		-2.007330e-03	-4.185941e-04	1.209026e-02	1.226291e-02		-5.102124e-03	-1.063960e-03	3.073039e-02	3.116922e-02
-	Transition dipole moment:	0 -> 27		2.832640e-03	1.867248e-02	-6.914629e-03	2.011212e-02		7.199855e-03	4.746071e-02	-1.757524e-02	5.111992e-02
-	Transition dipole moment:	0 -> 28		2.006594e-01	-3.609379e-01	-9.233621e-02	4.231623e-01		5.100254e-01	-9.174127e-01	-2.346953e-01	1.075571e+00
-	Transition dipole moment:	0 -> 29		2.018444e-02	-3.100199e-02	2.139262e-01	2.171013e-01		5.130373e-02	-7.879922e-02	5.437463e-01	5.518165e-01
-	Transition dipole moment:	0 -> 30		-1.127176e-02	8.478345e-03	-7.084530e-01	7.085934e-01		-2.864996e-02	2.154981e-02	-1.800708e+00	1.801065e+00
-	Transition dipole moment:	0 -> 31		-1.533196e-02	6.273929e-03	4.679623e-02	4.964190e-02		-3.896996e-02	1.594674e-02	1.189442e-01	1.261771e-01
-	Transition dipole moment:	0 -> 32		-1.151030e-01	-3.527774e-01	-2.333036e-02	3.718130e-01		-2.925627e-01	-8.966709e-01	-5.929987e-02	9.450546e-01
-	Transition dipole moment:	0 -> 33		-2.607870e-02	-6.920266e-02	4.280656e-02	8.544886e-02		-6.628545e-02	-1.758957e-01	1.088034e-01	2.171894e-01
-	Transition dipole moment:	0 -> 34		7.489474e-04	-5.931809e-02	5.238569e-01	5.272051e-01		1.903635e-03	-1.507716e-01	1.331512e+00	1.340022e+00
-	Transition dipole moment:	0 -> 35		3.873839e-02	7.291457e-01	2.215201e-02	7.305100e-01		9.846318e-02	1.853304e+00	5.630479e-02	1.856772e+00
-	Transition dipole moment:	0 -> 36		6.142092e-03	-9.265908e-04	-1.932325e-03	6.505209e-03		1.561164e-02	-2.355159e-03	-4.911480e-03	1.653460e-02
-	Transition dipole moment:	0 -> 37		8.256057e-03	1.547467e-03	-5.945178e-04	8.420842e-03		2.098481e-02	3.933268e-03	-1.511114e-03	2.140365e-02
-	Transition dipole moment:	0 -> 38		-1.189502e-02	6.240827e-03	3.435000e-03	1.386501e-02		-3.023412e-02	1.586260e-02	8.730901e-03	3.524135e-02
-	Transition dipole moment:	0 -> 39		-2.021949e-02	5.527217e-03	9.932560e-02	1.015133e-01		-5.139283e-02	1.404879e-02	2.524605e-01	2.580212e-01
-	Transition dipole moment:	0 -> 40		-8.111640e-02	8.219098e-02	-5.059860e-03	1.155891e-01		-2.061774e-01	2.089087e-01	-1.286088e-02	2.937981e-01
-	Transition dipole moment:	0 -> 41		-1.672453e-02	-2.714866e-02	-4.774663e-03	3.224216e-02		-4.250952e-02	-6.900503e-02	-1.213599e-02	8.195142e-02
-	Transition dipole moment:	0 -> 42		8.337932e-01	-1.078831e-02	-7.278959e-04	8.338633e-01		2.119291e+00	-2.742116e-02	-1.850127e-03	2.119469e+00
-	Transition dipole moment:	0 -> 43		7.419136e-01	-4.772481e-03	2.923170e-03	7.419347e-01		1.885757e+00	-1.213044e-02	7.429959e-03	1.885810e+00
-	Transition dipole moment:	0 -> 44		-2.530855e-02	1.083451e-03	4.685741e-02	5.326643e-02		-6.432792e-02	2.753857e-03	1.190997e-01	1.353898e-01
-	Transition dipole moment:	0 -> 45		-9.245010e-02	5.444181e-02	-4.147815e-03	1.073692e-01		-2.349848e-01	1.383773e-01	-1.054270e-02	2.729052e-01
-	Transition dipole moment:	0 -> 46		9.861139e-03	-8.298185e-04	-2.575424e-03	1.022563e-02		2.506452e-02	-2.109189e-03	-6.546076e-03	2.599096e-02
-	Transition dipole moment:	0 -> 47		4.835217e-02	5.930283e-04	-9.459628e-04	4.836505e-02		1.228990e-01	1.507328e-03	-2.404398e-03	1.229317e-01
-	Transition dipole moment:	0 -> 48		7.956080e-01	-1.839239e-03	2.799151e-03	7.956150e-01		2.022234e+00	-4.674881e-03	7.114734e-03	2.022252e+00
-	Transition dipole moment:	0 -> 49		-5.618849e-03	6.725825e-03	2.274381e-03	9.054336e-03		-1.428169e-02	1.709535e-02	5.780901e-03	2.301383e-02
-
-
-	Elapsed time(omp) for the CIS = 0.052477[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-6.419542e-01	-2.921654e-01	-6.153256e-02	7.079916e-01		-1.631685e+00	-7.426104e-01	-1.564002e-01	1.799536e+00	9.718859e-02
+	Transition dipole moment:	0 -> 2		7.602240e-02	1.175187e-01	1.423270e+00	1.430135e+00		1.932297e-01	2.987027e-01	3.617592e+00	3.635042e+00	4.193524e-01
+	Transition dipole moment:	0 -> 3		3.063121e-01	1.281283e+00	-1.740896e-01	1.328842e+00		7.785678e-01	3.256698e+00	-4.424917e-01	3.377581e+00	3.665834e-01
+	Transition dipole moment:	0 -> 4		9.440265e-02	2.239611e-01	1.521974e-01	2.867656e-01		2.399477e-01	5.692525e-01	3.868474e-01	7.288856e-01	1.713645e-02
+	Transition dipole moment:	0 -> 5		8.381559e-04	6.532430e-02	-8.311155e-02	1.057142e-01		2.130380e-03	1.660378e-01	-2.112485e-01	2.686988e-01	2.367815e-03
+	Transition dipole moment:	0 -> 6		4.855122e-02	1.551616e-02	-9.561939e-01	9.575515e-01		1.234049e-01	3.943815e-02	-2.430403e+00	2.433854e+00	1.945431e-01
+	Transition dipole moment:	0 -> 7		2.322756e-01	-3.683264e-01	-6.173221e-01	7.554488e-01		5.903858e-01	-9.361925e-01	-1.569077e+00	1.920160e+00	1.232470e-01
+	Transition dipole moment:	0 -> 8		9.259035e-01	-1.053718e+00	1.456943e-01	1.410265e+00		2.353413e+00	-2.678285e+00	3.703181e-01	3.584536e+00	4.319569e-01
+	Transition dipole moment:	0 -> 9		1.446844e+00	3.087216e-01	-4.530419e-02	1.480108e+00		3.677512e+00	7.846923e-01	-1.151518e-01	3.762060e+00	4.790412e-01
+	Transition dipole moment:	0 -> 10		3.445146e-04	-6.789711e-02	3.303013e-03	6.797828e-02		8.756690e-04	-1.725773e-01	8.395424e-03	1.727836e-01	1.021534e-03
+	Transition dipole moment:	0 -> 11		-5.513921e-02	4.928958e-01	-4.940730e-02	4.984253e-01		-1.401499e-01	1.252817e+00	-1.255809e-01	1.266871e+00	5.673802e-02
+	Transition dipole moment:	0 -> 12		1.561487e-02	-1.254596e-01	-1.760370e-02	1.276473e-01		3.968904e-02	-3.188865e-01	-4.474414e-02	3.244470e-01	3.743444e-03
+	Transition dipole moment:	0 -> 13		-2.126705e-02	4.825681e-02	2.426553e-01	2.483196e-01		-5.405546e-02	1.226566e-01	6.167684e-01	6.311655e-01	1.426802e-02
+	Transition dipole moment:	0 -> 14		4.060984e-03	3.012895e-02	-9.722653e-03	3.191826e-02		1.032199e-02	7.658016e-02	-2.471252e-02	8.112813e-02	2.456468e-04
+	Transition dipole moment:	0 -> 15		-3.359887e-03	9.147330e-03	1.701081e-02	1.960434e-02		-8.539982e-03	2.325020e-02	4.323718e-02	4.982928e-02	9.331459e-05
+	Transition dipole moment:	0 -> 16		-2.234932e-02	-1.482090e-02	-3.104772e-01	3.116331e-01		-5.680632e-02	-3.767097e-02	-7.891544e-01	7.920926e-01	2.382214e-02
+	Transition dipole moment:	0 -> 17		-6.818628e-02	-3.487881e-01	3.087668e-02	3.567295e-01		-1.733123e-01	-8.865312e-01	7.848070e-02	9.067160e-01	3.187607e-02
+	Transition dipole moment:	0 -> 18		-9.342840e-03	-4.924344e-02	-1.463544e-02	5.221495e-02		-2.374714e-02	-1.251644e-01	-3.719959e-02	1.327172e-01	6.878661e-04
+	Transition dipole moment:	0 -> 19		2.292922e-03	5.785470e-03	-7.778824e-03	9.961890e-03		5.828028e-03	1.470520e-02	-1.977180e-02	2.532060e-02	2.529284e-05
+	Transition dipole moment:	0 -> 20		1.046725e-01	-8.610725e-02	-2.218837e-02	1.373431e-01		2.660511e-01	-2.188629e-01	-5.639721e-02	3.490913e-01	4.939513e-03
+	Transition dipole moment:	0 -> 21		4.037819e-03	4.589198e-03	3.282178e-04	6.121474e-03		1.026311e-02	1.166458e-02	8.342467e-04	1.555924e-02	1.021540e-05
+	Transition dipole moment:	0 -> 22		-6.754852e-03	-1.087044e-03	-5.918105e-03	9.046195e-03		-1.716912e-02	-2.762990e-03	-1.504232e-02	2.299314e-02	2.332246e-05
+	Transition dipole moment:	0 -> 23		-1.145055e-02	8.333460e-04	-1.294986e-03	1.155363e-02		-2.910439e-02	2.118155e-03	-3.291528e-03	2.936641e-02	3.849848e-05
+	Transition dipole moment:	0 -> 24		-2.563478e-03	-3.848771e-04	1.178934e-02	1.207096e-02		-6.515712e-03	-9.782602e-04	2.996552e-02	3.068133e-02	4.474630e-05
+	Transition dipole moment:	0 -> 25		-1.896886e-03	1.860548e-02	-2.411122e-02	3.051414e-02		-4.821404e-03	4.729041e-02	-6.128461e-02	7.755922e-02	2.882437e-04
+	Transition dipole moment:	0 -> 26		-2.007330e-03	-4.185941e-04	1.209026e-02	1.226291e-02		-5.102124e-03	-1.063960e-03	3.073039e-02	3.116922e-02	4.673377e-05
+	Transition dipole moment:	0 -> 27		2.832640e-03	1.867248e-02	-6.914629e-03	2.011212e-02		7.199855e-03	4.746071e-02	-1.757524e-02	5.111992e-02	1.271087e-04
+	Transition dipole moment:	0 -> 28		2.006594e-01	-3.609379e-01	-9.233621e-02	4.231623e-01		5.100254e-01	-9.174127e-01	-2.346953e-01	1.075571e+00	5.766878e-02
+	Transition dipole moment:	0 -> 29		2.018444e-02	-3.100199e-02	2.139262e-01	2.171013e-01		5.130373e-02	-7.879922e-02	5.437463e-01	5.518165e-01	1.530069e-02
+	Transition dipole moment:	0 -> 30		-1.127176e-02	8.478345e-03	-7.084530e-01	7.085934e-01		-2.864996e-02	2.154981e-02	-1.800708e+00	1.801065e+00	1.639227e-01
+	Transition dipole moment:	0 -> 31		-1.533196e-02	6.273929e-03	4.679623e-02	4.964190e-02		-3.896996e-02	1.594674e-02	1.189442e-01	1.261771e-01	8.124371e-04
+	Transition dipole moment:	0 -> 32		-1.151030e-01	-3.527774e-01	-2.333036e-02	3.718130e-01		-2.925627e-01	-8.966709e-01	-5.929987e-02	9.450546e-01	4.560269e-02
+	Transition dipole moment:	0 -> 33		-2.607870e-02	-6.920266e-02	4.280656e-02	8.544886e-02		-6.628545e-02	-1.758957e-01	1.088034e-01	2.171894e-01	2.434477e-03
+	Transition dipole moment:	0 -> 34		7.489474e-04	-5.931809e-02	5.238569e-01	5.272051e-01		1.903635e-03	-1.507716e-01	1.331512e+00	1.340022e+00	9.377352e-02
+	Transition dipole moment:	0 -> 35		3.873839e-02	7.291457e-01	2.215201e-02	7.305100e-01		9.846318e-02	1.853304e+00	5.630479e-02	1.856772e+00	1.811786e-01
+	Transition dipole moment:	0 -> 36		6.142092e-03	-9.265908e-04	-1.932325e-03	6.505209e-03		1.561164e-02	-2.355159e-03	-4.911480e-03	1.653460e-02	2.125297e-05
+	Transition dipole moment:	0 -> 37		8.256057e-03	1.547467e-03	-5.945178e-04	8.420842e-03		2.098481e-02	3.933268e-03	-1.511114e-03	2.140365e-02	3.574301e-05
+	Transition dipole moment:	0 -> 38		-1.189502e-02	6.240827e-03	3.435000e-03	1.386501e-02		-3.023412e-02	1.586260e-02	8.730901e-03	3.524135e-02	9.801202e-05
+	Transition dipole moment:	0 -> 39		-2.021949e-02	5.527217e-03	9.932560e-02	1.015133e-01		-5.139283e-02	1.404879e-02	2.524605e-01	2.580212e-01	5.379883e-03
+	Transition dipole moment:	0 -> 40		-8.111640e-02	8.219098e-02	-5.059860e-03	1.155891e-01		-2.061774e-01	2.089087e-01	-1.286088e-02	2.937981e-01	7.006784e-03
+	Transition dipole moment:	0 -> 41		-1.672453e-02	-2.714866e-02	-4.774663e-03	3.224216e-02		-4.250952e-02	-6.900503e-02	-1.213599e-02	8.195142e-02	5.464878e-04
+	Transition dipole moment:	0 -> 42		8.337932e-01	-1.078831e-02	-7.278959e-04	8.338633e-01		2.119291e+00	-2.742116e-02	-1.850127e-03	2.119469e+00	3.726977e-01
+	Transition dipole moment:	0 -> 43		7.419136e-01	-4.772481e-03	2.923170e-03	7.419347e-01		1.885757e+00	-1.213044e-02	7.429959e-03	1.885810e+00	3.938046e-01
+	Transition dipole moment:	0 -> 44		-2.530855e-02	1.083451e-03	4.685741e-02	5.326643e-02		-6.432792e-02	2.753857e-03	1.190997e-01	1.353898e-01	2.114847e-03
+	Transition dipole moment:	0 -> 45		-9.245010e-02	5.444181e-02	-4.147815e-03	1.073692e-01		-2.349848e-01	1.383773e-01	-1.054270e-02	2.729052e-01	8.626636e-03
+	Transition dipole moment:	0 -> 46		9.861139e-03	-8.298185e-04	-2.575424e-03	1.022563e-02		2.506452e-02	-2.109189e-03	-6.546076e-03	2.599096e-02	7.964130e-05
+	Transition dipole moment:	0 -> 47		4.835217e-02	5.930283e-04	-9.459628e-04	4.836505e-02		1.228990e-01	1.507328e-03	-2.404398e-03	1.229317e-01	1.789100e-03
+	Transition dipole moment:	0 -> 48		7.956080e-01	-1.839239e-03	2.799151e-03	7.956150e-01		2.022234e+00	-4.674881e-03	7.114734e-03	2.022252e+00	4.860008e-01
+	Transition dipole moment:	0 -> 49		-5.618849e-03	6.725825e-03	2.274381e-03	9.054336e-03		-1.428169e-02	1.709535e-02	5.780901e-03	2.301383e-02	6.371277e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033283[s].
 **********  DONE: AM1-CIS  **********
 
 
@@ -1942,7 +1942,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.216957e+01	-3.311535e+02
 		Total:            	-1.216942e+01	-3.311495e+02
-		Error:            	3.183561e-07	8.662979e-06
+		Error:            	3.183604e-07	8.663097e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.930172e-04	3.775662e-02	-1.814071e-06		1.021403e-04	1.997994e-02	-9.599651e-07
@@ -1974,14 +1974,14 @@ geometry_end |
 	========== DONE: MD step 5
 **********  DONE: Molecular dynamics  **********
 	Summary for memory usage:
-		Max Heap: 0.341064[MB].
+		Max Heap: 0.398536[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 2.44[s].  <<<<<
-     >>>>>  Elapsed time: 2[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 2.53498[s].  <<<<<
+     >>>>>  CPU time: 0.831688[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.826963[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_mndo_davidsonCIS_singlet.dat
+++ b/test/c2h6_mndo_davidsonCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:56  <<<<<
 
 
 **********  START: Parse input  **********
@@ -124,13 +124,13 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.736798e-02	-1.717367e+01
 
-	Elapsed time(omp) for the SCF = 0.079837[s].
+	Elapsed time(omp) for the SCF = 0.015832[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.114006[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027096[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -234,26 +234,26 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	3	6.422312e-02	-7.270683e-03	1.624818e-02	6.664440e-02		1.632389e-01	-1.848024e-02	4.129876e-02	1.693932e-01
 	Electronic dipole moment:	4	6.389365e-02	-9.728068e-03	1.443746e-02	6.622291e-02		1.624015e-01	-2.472629e-02	3.669638e-02	1.683219e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.360388e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01
-	Transition dipole moment:	0 -> 2		-4.875580e-02	-3.176505e-02	-5.235532e-02	7.827660e-02		-1.239249e-01	-8.073871e-02	-1.330740e-01	1.989593e-01
-	Transition dipole moment:	0 -> 3		-2.744886e-01	-2.689793e-01	-7.443261e-01	8.376844e-01		-6.976805e-01	-6.836774e-01	-1.891889e+00	2.129182e+00
-	Transition dipole moment:	0 -> 4		3.996160e-01	5.793969e-01	-5.636634e-01	9.017262e-01		1.015723e+00	1.472680e+00	-1.432690e+00	2.291960e+00
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.360388e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01	2.178690e-02
+	Transition dipole moment:	0 -> 2		-4.875580e-02	-3.176505e-02	-5.235532e-02	7.827660e-02		-1.239249e-01	-8.073871e-02	-1.330740e-01	1.989593e-01	1.358721e-03
+	Transition dipole moment:	0 -> 3		-2.744886e-01	-2.689793e-01	-7.443261e-01	8.376844e-01		-6.976805e-01	-6.836774e-01	-1.891889e+00	2.129182e+00	1.576301e-01
+	Transition dipole moment:	0 -> 4		3.996160e-01	5.793969e-01	-5.636634e-01	9.017262e-01		1.015723e+00	1.472680e+00	-1.432690e+00	2.291960e+00	1.839622e-01
 
 
-	Elapsed time(omp) for the CIS = 0.523562[s].
+	Elapsed time(omp) for the CIS = 0.129596[s].
 **********  DONE: MNDO-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.248520[MB].
+		Max Heap: 0.322552[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.6[s].  <<<<<
-     >>>>>  Elapsed time: 1[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.61087[s].  <<<<<
+     >>>>>  CPU time: 0.148184[s].  <<<<<
+     >>>>>  Elapsed time: 0[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.146856[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_mndo_davidsonCIS_singlet_force.dat
+++ b/test/c2h6_mndo_davidsonCIS_singlet_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:54  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:56  <<<<<
 
 
 **********  START: Parse input  **********
@@ -131,13 +131,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.736798e-02	-1.717367e+01
 
-	Elapsed time(omp) for the SCF = 0.179242[s].
+	Elapsed time(omp) for the SCF = 0.014998[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.099399[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027120[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -241,14 +241,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	6.422312e-02	-7.270683e-03	1.624818e-02	6.664440e-02		1.632389e-01	-1.848024e-02	4.129876e-02	1.693932e-01
 	Electronic dipole moment:	4	6.389365e-02	-9.728068e-03	1.443746e-02	6.622291e-02		1.624015e-01	-2.472629e-02	3.669638e-02	1.683219e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.360388e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01
-	Transition dipole moment:	0 -> 2		-4.875580e-02	-3.176505e-02	-5.235532e-02	7.827660e-02		-1.239249e-01	-8.073871e-02	-1.330740e-01	1.989593e-01
-	Transition dipole moment:	0 -> 3		-2.744886e-01	-2.689793e-01	-7.443261e-01	8.376844e-01		-6.976805e-01	-6.836774e-01	-1.891889e+00	2.129182e+00
-	Transition dipole moment:	0 -> 4		3.996160e-01	5.793969e-01	-5.636634e-01	9.017262e-01		1.015723e+00	1.472680e+00	-1.432690e+00	2.291960e+00
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.360388e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01	2.178690e-02
+	Transition dipole moment:	0 -> 2		-4.875580e-02	-3.176505e-02	-5.235532e-02	7.827660e-02		-1.239249e-01	-8.073871e-02	-1.330740e-01	1.989593e-01	1.358721e-03
+	Transition dipole moment:	0 -> 3		-2.744886e-01	-2.689793e-01	-7.443261e-01	8.376844e-01		-6.976805e-01	-6.836774e-01	-1.891889e+00	2.129182e+00	1.576301e-01
+	Transition dipole moment:	0 -> 4		3.996160e-01	5.793969e-01	-5.636634e-01	9.017262e-01		1.015723e+00	1.472680e+00	-1.432690e+00	2.291960e+00	1.839622e-01
 
 
-	Elapsed time(omp) for the CIS = 0.340516[s].
+	Elapsed time(omp) for the CIS = 0.125945[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -345,13 +345,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.736965e-02	-1.717471e+01
 
-	Elapsed time(omp) for the SCF = 0.045645[s].
+	Elapsed time(omp) for the SCF = 0.004336[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.081142[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027648[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -455,14 +455,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	6.421649e-02	-7.273380e-03	1.624620e-02	6.663781e-02		1.632221e-01	-1.848709e-02	4.129373e-02	1.693765e-01
 	Electronic dipole moment:	4	6.399617e-02	-9.717042e-03	1.444977e-02	6.632289e-02		1.626621e-01	-2.469826e-02	3.672766e-02	1.685760e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.361569e-01	-2.256353e-01	-4.341545e-02	3.294939e-01		-6.002510e-01	-5.735078e-01	-1.103511e-01	8.374902e-01
-	Transition dipole moment:	0 -> 2		-4.870398e-02	-3.175744e-02	-5.222300e-02	7.815276e-02		-1.237932e-01	-8.071939e-02	-1.327377e-01	1.986446e-01
-	Transition dipole moment:	0 -> 3		-2.742267e-01	-2.689651e-01	-7.445057e-01	8.377537e-01		-6.970149e-01	-6.836411e-01	-1.892345e+00	2.129358e+00
-	Transition dipole moment:	0 -> 4		3.983858e-01	5.788941e-01	-5.638185e-01	9.009556e-01		1.012596e+00	1.471402e+00	-1.433084e+00	2.290001e+00
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.361569e-01	-2.256353e-01	-4.341545e-02	3.294939e-01		-6.002510e-01	-5.735078e-01	-1.103511e-01	8.374902e-01	2.179453e-02
+	Transition dipole moment:	0 -> 2		-4.870398e-02	-3.175744e-02	-5.222300e-02	7.815276e-02		-1.237932e-01	-8.071939e-02	-1.327377e-01	1.986446e-01	1.354415e-03
+	Transition dipole moment:	0 -> 3		-2.742267e-01	-2.689651e-01	-7.445057e-01	8.377537e-01		-6.970149e-01	-6.836411e-01	-1.892345e+00	2.129358e+00	1.576549e-01
+	Transition dipole moment:	0 -> 4		3.983858e-01	5.788941e-01	-5.638185e-01	9.009556e-01		1.012596e+00	1.471402e+00	-1.433084e+00	2.290001e+00	1.836460e-01
 
 
-	Elapsed time(omp) for the CIS = 0.483131[s].
+	Elapsed time(omp) for the CIS = 0.125251[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -473,7 +473,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.225091e+01	-3.333670e+02
 		Total:            	-1.225091e+01	-3.333668e+02
-		Error:            	2.668212e-07	7.260631e-06
+		Error:            	2.668212e-07	7.260632e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	5.629593e-06	3.779274e-02	-1.975684e-07		2.979052e-06	1.999906e-02	-1.045487e-07
@@ -561,13 +561,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.737462e-02	-1.717783e+01
 
-	Elapsed time(omp) for the SCF = 0.030728[s].
+	Elapsed time(omp) for the SCF = 0.004560[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.179557[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026907[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -671,14 +671,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	6.419240e-02	-7.279818e-03	1.624111e-02	6.661407e-02		1.631609e-01	-1.850345e-02	4.128078e-02	1.693161e-01
 	Electronic dipole moment:	4	6.428278e-02	-9.684337e-03	1.448468e-02	6.660231e-02		1.633906e-01	-2.461513e-02	3.681640e-02	1.692862e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.365142e-01	-2.255295e-01	-4.338830e-02	3.296742e-01		-6.011592e-01	-5.732389e-01	-1.102821e-01	8.379483e-01
-	Transition dipole moment:	0 -> 2		-4.854767e-02	-3.173502e-02	-5.181655e-02	7.777495e-02		-1.233959e-01	-8.066240e-02	-1.317046e-01	1.976842e-01
-	Transition dipole moment:	0 -> 3		-2.734493e-01	-2.689363e-01	-7.450899e-01	8.380097e-01		-6.950390e-01	-6.835680e-01	-1.893830e+00	2.130009e+00
-	Transition dipole moment:	0 -> 4		3.948344e-01	5.775133e-01	-5.642286e-01	8.987601e-01		1.003569e+00	1.467893e+00	-1.434126e+00	2.284421e+00
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.365142e-01	-2.255295e-01	-4.338830e-02	3.296742e-01		-6.011592e-01	-5.732389e-01	-1.102821e-01	8.379483e-01	2.181763e-02
+	Transition dipole moment:	0 -> 2		-4.854767e-02	-3.173502e-02	-5.181655e-02	7.777495e-02		-1.233959e-01	-8.066240e-02	-1.317046e-01	1.976842e-01	1.341324e-03
+	Transition dipole moment:	0 -> 3		-2.734493e-01	-2.689363e-01	-7.450899e-01	8.380097e-01		-6.950390e-01	-6.835680e-01	-1.893830e+00	2.130009e+00	1.577478e-01
+	Transition dipole moment:	0 -> 4		3.948344e-01	5.775133e-01	-5.642286e-01	8.987601e-01		1.003569e+00	1.467893e+00	-1.434126e+00	2.284421e+00	1.827467e-01
 
 
-	Elapsed time(omp) for the CIS = 0.658062[s].
+	Elapsed time(omp) for the CIS = 0.124487[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -777,13 +777,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.738286e-02	-1.718300e+01
 
-	Elapsed time(omp) for the SCF = 0.042481[s].
+	Elapsed time(omp) for the SCF = 0.004494[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.041594[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026884[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -893,14 +893,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	6.415144e-02	-7.289854e-03	1.623281e-02	6.657367e-02		1.630567e-01	-1.852897e-02	4.125968e-02	1.692134e-01
 	Electronic dipole moment:	4	6.473717e-02	-9.631403e-03	1.453993e-02	6.704531e-02		1.645455e-01	-2.448059e-02	3.695682e-02	1.704122e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.371075e-01	-2.253536e-01	-4.334318e-02	3.299740e-01		-6.026672e-01	-5.727920e-01	-1.101674e-01	8.387105e-01
-	Transition dipole moment:	0 -> 2		-4.828874e-02	-3.169802e-02	-5.113919e-02	7.714781e-02		-1.227378e-01	-8.056835e-02	-1.299829e-01	1.960902e-01
-	Transition dipole moment:	0 -> 3		-2.721627e-01	-2.688909e-01	-7.460589e-01	8.384383e-01		-6.917688e-01	-6.834527e-01	-1.896293e+00	2.131098e+00
-	Transition dipole moment:	0 -> 4		3.890871e-01	5.752886e-01	-5.648526e-01	8.952118e-01		9.889609e-01	1.462238e+00	-1.435712e+00	2.275402e+00
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.371075e-01	-2.253536e-01	-4.334318e-02	3.299740e-01		-6.026672e-01	-5.727920e-01	-1.101674e-01	8.387105e-01	2.185608e-02
+	Transition dipole moment:	0 -> 2		-4.828874e-02	-3.169802e-02	-5.113919e-02	7.714781e-02		-1.227378e-01	-8.056835e-02	-1.299829e-01	1.960902e-01	1.319734e-03
+	Transition dipole moment:	0 -> 3		-2.721627e-01	-2.688909e-01	-7.460589e-01	8.384383e-01		-6.917688e-01	-6.834527e-01	-1.896293e+00	2.131098e+00	1.579034e-01
+	Transition dipole moment:	0 -> 4		3.890871e-01	5.752886e-01	-5.648526e-01	8.952118e-01		9.889609e-01	1.462238e+00	-1.435712e+00	2.275402e+00	1.812979e-01
 
 
-	Elapsed time(omp) for the CIS = 0.350397[s].
+	Elapsed time(omp) for the CIS = 0.145068[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -1000,13 +1000,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.739430e-02	-1.719018e+01
 
-	Elapsed time(omp) for the SCF = 0.027733[s].
+	Elapsed time(omp) for the SCF = 0.004876[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.040543[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027862[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -1116,14 +1116,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	6.409246e-02	-7.304616e-03	1.622072e-02	6.651550e-02		1.629068e-01	-1.856649e-02	4.122897e-02	1.690656e-01
 	Electronic dipole moment:	4	6.532867e-02	-9.562093e-03	1.461092e-02	6.762209e-02		1.660489e-01	-2.430442e-02	3.713725e-02	1.718783e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.379397e-01	-2.251065e-01	-4.327978e-02	3.303958e-01		-6.047825e-01	-5.721639e-01	-1.100063e-01	8.397826e-01
-	Transition dipole moment:	0 -> 2		-4.792573e-02	-3.164589e-02	-5.018202e-02	7.626646e-02		-1.218151e-01	-8.043585e-02	-1.275500e-01	1.938501e-01
-	Transition dipole moment:	0 -> 3		-2.703727e-01	-2.688357e-01	-7.474258e-01	8.390586e-01		-6.872190e-01	-6.833122e-01	-1.899767e+00	2.132675e+00
-	Transition dipole moment:	0 -> 4		-3.813573e-01	-5.723361e-01	5.656245e-01	8.904678e-01		-9.693136e-01	-1.454734e+00	1.437674e+00	2.263344e+00
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.379397e-01	-2.251065e-01	-4.327978e-02	3.303958e-01		-6.047825e-01	-5.721639e-01	-1.100063e-01	8.397826e-01	2.191022e-02
+	Transition dipole moment:	0 -> 2		-4.792573e-02	-3.164589e-02	-5.018202e-02	7.626646e-02		-1.218151e-01	-8.043585e-02	-1.275500e-01	1.938501e-01	1.289691e-03
+	Transition dipole moment:	0 -> 3		-2.703727e-01	-2.688357e-01	-7.474258e-01	8.390586e-01		-6.872190e-01	-6.833122e-01	-1.899767e+00	2.132675e+00	1.581290e-01
+	Transition dipole moment:	0 -> 4		-3.813573e-01	-5.723361e-01	5.656245e-01	8.904678e-01		-9.693136e-01	-1.454734e+00	1.437674e+00	2.263344e+00	1.793693e-01
 
 
-	Elapsed time(omp) for the CIS = 0.243290[s].
+	Elapsed time(omp) for the CIS = 0.146349[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -1134,7 +1134,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.225099e+01	-3.333690e+02
 		Total:            	-1.225091e+01	-3.333668e+02
-		Error:            	2.970267e-07	8.082573e-06
+		Error:            	2.970267e-07	8.082574e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	9.004197e-05	3.776607e-02	-3.159317e-06		4.764816e-05	1.998495e-02	-1.671838e-06
@@ -1223,13 +1223,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.740883e-02	-1.719930e+01
 
-	Elapsed time(omp) for the SCF = 0.024567[s].
+	Elapsed time(omp) for the SCF = 0.004775[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.044449[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026866[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -1339,14 +1339,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	6.401587e-02	-7.323088e-03	1.620510e-02	6.643993e-02		1.627121e-01	-1.861344e-02	4.118926e-02	1.688735e-01
 	Electronic dipole moment:	4	6.601806e-02	-9.479380e-03	1.469258e-02	6.829433e-02		1.678012e-01	-2.409418e-02	3.734481e-02	1.735869e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.390051e-01	-2.247895e-01	-4.319846e-02	3.309378e-01		-6.074905e-01	-5.713580e-01	-1.097996e-01	8.411602e-01
-	Transition dipole moment:	0 -> 2		-4.746319e-02	-3.157918e-02	-4.895199e-02	7.514184e-02		-1.206394e-01	-8.026628e-02	-1.244236e-01	1.909915e-01
-	Transition dipole moment:	0 -> 3		-2.681048e-01	-2.687740e-01	-7.491669e-01	8.398635e-01		-6.814545e-01	-6.831555e-01	-1.904193e+00	2.134720e+00
-	Transition dipole moment:	0 -> 4		-3.719799e-01	-5.688048e-01	5.664620e-01	8.847526e-01		-9.454788e-01	-1.445758e+00	1.439803e+00	2.248817e+00
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.390051e-01	-2.247895e-01	-4.319846e-02	3.309378e-01		-6.074905e-01	-5.713580e-01	-1.097996e-01	8.411602e-01	2.197989e-02
+	Transition dipole moment:	0 -> 2		-4.746319e-02	-3.157918e-02	-4.895199e-02	7.514184e-02		-1.206394e-01	-8.026628e-02	-1.244236e-01	1.909915e-01	1.251858e-03
+	Transition dipole moment:	0 -> 3		-2.681048e-01	-2.687740e-01	-7.491669e-01	8.398635e-01		-6.814545e-01	-6.831555e-01	-1.904193e+00	2.134720e+00	1.584220e-01
+	Transition dipole moment:	0 -> 4		-3.719799e-01	-5.688048e-01	5.664620e-01	8.847526e-01		-9.454788e-01	-1.445758e+00	1.439803e+00	2.248817e+00	1.770586e-01
 
 
-	Elapsed time(omp) for the CIS = 0.237090[s].
+	Elapsed time(omp) for the CIS = 0.144641[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -1357,7 +1357,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.225103e+01	-3.333703e+02
 		Total:            	-1.225091e+01	-3.333668e+02
-		Error:            	2.892472e-07	7.870879e-06
+		Error:            	2.892472e-07	7.870880e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.406618e-04	3.775010e-02	-4.934796e-06		7.443502e-05	1.997649e-02	-2.611381e-06
@@ -1389,14 +1389,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	========== DONE: MD step 5
 **********  DONE: Molecular dynamics  **********
 	Summary for memory usage:
-		Max Heap: 0.261504[MB].
+		Max Heap: 0.329184[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 5.68[s].  <<<<<
-     >>>>>  Elapsed time: 6[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 5.87215[s].  <<<<<
+     >>>>>  CPU time: 1.44464[s].  <<<<<
+     >>>>>  Elapsed time: 2[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 1.4401[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_mndo_directCIS_singlet.dat
+++ b/test/c2h6_mndo_directCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:58  <<<<<
 
 
 **********  START: Parse input  **********
@@ -121,13 +121,13 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.736798e-02	-1.717367e+01
 
-	Elapsed time(omp) for the SCF = 0.086234[s].
+	Elapsed time(omp) for the SCF = 0.016044[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.114417[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027229[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -290,71 +290,71 @@ h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
 	Electronic dipole moment:	48	4.932296e-02	-3.617353e-02	-5.127374e-03	6.138052e-02		1.253665e-01	-9.194396e-02	-1.303249e-02	1.560138e-01
 	Electronic dipole moment:	49	-1.127216e-01	-2.881608e-02	-5.315066e-03	1.164679e-01		-2.865097e-01	-7.324318e-02	-1.350955e-02	2.960319e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.360387e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01
-	Transition dipole moment:	0 -> 2		-4.875575e-02	-3.176503e-02	-5.235533e-02	7.827656e-02		-1.239248e-01	-8.073866e-02	-1.330740e-01	1.989592e-01
-	Transition dipole moment:	0 -> 3		2.744887e-01	2.689792e-01	7.443261e-01	8.376844e-01		6.976807e-01	6.836770e-01	1.891889e+00	2.129182e+00
-	Transition dipole moment:	0 -> 4		3.996167e-01	5.793968e-01	-5.636635e-01	9.017266e-01		1.015725e+00	1.472680e+00	-1.432690e+00	2.291961e+00
-	Transition dipole moment:	0 -> 5		4.877005e-01	4.122252e-01	1.006981e-01	6.464684e-01		1.239611e+00	1.047772e+00	2.559490e-01	1.643159e+00
-	Transition dipole moment:	0 -> 6		3.355234e-01	3.723608e-01	-2.518488e-01	5.609423e-01		8.528156e-01	9.464469e-01	-6.401358e-01	1.425773e+00
-	Transition dipole moment:	0 -> 7		6.632080e-02	-3.983251e-01	-6.828335e-01	7.932988e-01		1.685707e-01	-1.012442e+00	-1.735590e+00	2.016365e+00
-	Transition dipole moment:	0 -> 8		-1.583529e-01	1.902825e-02	-1.090962e+00	1.102559e+00		-4.024930e-01	4.836501e-02	-2.772951e+00	2.802427e+00
-	Transition dipole moment:	0 -> 9		1.401469e+00	-5.990980e-01	-9.663070e-02	1.527211e+00		3.562181e+00	-1.522755e+00	-2.456108e-01	3.881783e+00
-	Transition dipole moment:	0 -> 10		5.665600e-02	-5.238240e-03	-9.074267e-02	1.071054e-01		1.440052e-01	-1.331428e-02	-2.306449e-01	2.722349e-01
-	Transition dipole moment:	0 -> 11		-1.214588e-01	1.677669e-01	-5.925346e-01	6.276904e-01		-3.087174e-01	4.264210e-01	-1.506073e+00	1.595430e+00
-	Transition dipole moment:	0 -> 12		1.794251e-01	1.052361e+00	-5.155568e-03	1.067559e+00		4.560532e-01	2.674835e+00	-1.310415e-02	2.713466e+00
-	Transition dipole moment:	0 -> 13		-1.125155e-01	-7.193078e-01	3.494532e-02	7.288927e-01		-2.859860e-01	-1.828298e+00	8.882217e-02	1.852661e+00
-	Transition dipole moment:	0 -> 14		5.853659e-03	-2.196325e-02	7.292479e-04	2.274162e-02		1.487852e-02	-5.582502e-02	1.853564e-03	5.780346e-02
-	Transition dipole moment:	0 -> 15		-4.714417e-03	-2.031786e-02	1.904090e-02	2.824177e-02		-1.198286e-02	-5.164287e-02	4.839716e-02	7.178342e-02
-	Transition dipole moment:	0 -> 16		-3.144012e-03	2.595708e-02	3.117561e-03	2.633200e-02		-7.991283e-03	6.597634e-02	7.924051e-03	6.692928e-02
-	Transition dipole moment:	0 -> 17		5.716681e-03	-3.902989e-02	1.927063e-02	4.390183e-02		1.453036e-02	-9.920411e-02	4.898107e-02	1.115873e-01
-	Transition dipole moment:	0 -> 18		1.217759e-02	4.431777e-02	5.355387e-01	5.375073e-01		3.095236e-02	1.126446e-01	1.361204e+00	1.366208e+00
-	Transition dipole moment:	0 -> 19		1.834014e-01	3.809597e-01	-6.849096e-02	4.283193e-01		4.661599e-01	9.683032e-01	-1.740867e-01	1.088679e+00
-	Transition dipole moment:	0 -> 20		-4.301625e-01	3.593323e-01	3.918252e-02	5.618672e-01		-1.093364e+00	9.133318e-01	9.959205e-02	1.428124e+00
-	Transition dipole moment:	0 -> 21		1.154782e-02	-1.003148e-02	-3.862933e-03	1.577673e-02		2.935165e-02	-2.549748e-02	-9.818599e-03	4.010044e-02
-	Transition dipole moment:	0 -> 22		-7.588915e-03	4.051621e-03	5.564166e-03	1.024535e-02		-1.928910e-02	1.029820e-02	1.414270e-02	2.604109e-02
-	Transition dipole moment:	0 -> 23		-1.116728e-02	8.656840e-03	9.517955e-05	1.413004e-02		-2.838440e-02	2.200350e-02	2.419223e-04	3.591499e-02
-	Transition dipole moment:	0 -> 24		-5.015880e-03	-3.864287e-04	8.021159e-03	9.468229e-03		-1.274910e-02	-9.822039e-04	2.038776e-02	2.406584e-02
-	Transition dipole moment:	0 -> 25		-2.631043e-03	1.489079e-02	-1.733266e-02	2.300172e-02		-6.687445e-03	3.784863e-02	-4.405523e-02	5.846455e-02
-	Transition dipole moment:	0 -> 26		-1.126921e-03	-1.840420e-03	1.095856e-02	1.116903e-02		-2.864348e-03	-4.677881e-03	2.785389e-02	2.838884e-02
-	Transition dipole moment:	0 -> 27		5.968013e-03	8.010661e-03	-4.444642e-03	1.093356e-02		1.516918e-02	2.036107e-02	-1.129716e-02	2.779034e-02
-	Transition dipole moment:	0 -> 28		2.808319e-01	-2.425276e-01	-3.630171e-02	3.728324e-01		7.138037e-01	-6.164438e-01	-9.226977e-02	9.476457e-01
-	Transition dipole moment:	0 -> 29		1.950166e-02	-1.269593e-02	3.578731e-02	4.268762e-02		4.956829e-02	-3.226983e-02	9.096228e-02	1.085011e-01
-	Transition dipole moment:	0 -> 30		-1.409800e-03	1.685658e-02	-4.273780e-01	4.277126e-01		-3.583354e-03	4.284517e-02	-1.086287e+00	1.087137e+00
-	Transition dipole moment:	0 -> 31		-1.729818e-01	-2.439997e-01	-2.899172e-02	3.004980e-01		-4.396759e-01	-6.201854e-01	-7.368961e-02	7.637899e-01
-	Transition dipole moment:	0 -> 32		-5.047656e-03	3.107946e-02	8.308221e-02	8.884855e-02		-1.282986e-02	7.899612e-02	2.111739e-01	2.258305e-01
-	Transition dipole moment:	0 -> 33		-1.296065e-02	-4.580800e-02	2.501642e-01	2.546536e-01		-3.294268e-02	-1.164323e-01	6.358541e-01	6.472651e-01
-	Transition dipole moment:	0 -> 34		1.006160e-02	2.497045e-02	4.982753e-01	4.990021e-01		2.557404e-02	6.346858e-02	1.266490e+00	1.268337e+00
-	Transition dipole moment:	0 -> 35		3.174155e-02	5.963399e-01	-8.384091e-03	5.972430e-01		8.067899e-02	1.515745e+00	-2.131024e-02	1.518040e+00
-	Transition dipole moment:	0 -> 36		3.822274e-03	-1.521681e-03	-3.664966e-03	5.509743e-03		9.715254e-03	-3.867728e-03	-9.315417e-03	1.400437e-02
-	Transition dipole moment:	0 -> 37		6.757494e-03	1.209955e-03	-1.531207e-03	7.033656e-03		1.717584e-02	3.075401e-03	-3.891941e-03	1.787777e-02
-	Transition dipole moment:	0 -> 38		-1.340737e-03	5.242873e-03	3.600175e-03	6.499735e-03		-3.407814e-03	1.332606e-02	9.150735e-03	1.652068e-02
-	Transition dipole moment:	0 -> 39		-5.562954e-03	5.139471e-03	1.094995e-01	1.097611e-01		-1.413962e-02	1.306323e-02	2.783199e-01	2.789849e-01
-	Transition dipole moment:	0 -> 40		1.723193e-02	-9.195695e-02	2.772733e-03	9.359865e-02		4.379920e-02	-2.337313e-01	7.047587e-03	2.379041e-01
-	Transition dipole moment:	0 -> 41		-1.134068e-01	2.071375e-03	-4.754686e-04	1.134267e-01		-2.882515e-01	5.264911e-03	-1.208521e-03	2.883021e-01
-	Transition dipole moment:	0 -> 42		6.425130e-01	-1.431233e-02	-2.199972e-03	6.426762e-01		1.633106e+00	-3.637832e-02	-5.591773e-03	1.633520e+00
-	Transition dipole moment:	0 -> 43		4.552986e-01	7.378789e-03	4.591023e-03	4.553815e-01		1.157254e+00	1.875502e-02	1.166922e-02	1.157465e+00
-	Transition dipole moment:	0 -> 44		-1.891843e-02	2.693964e-03	1.152171e-01	1.167910e-01		-4.808586e-02	6.847374e-03	2.928526e-01	2.968532e-01
-	Transition dipole moment:	0 -> 45		-6.041973e-02	1.177252e-01	-5.404825e-03	1.324348e-01		-1.535717e-01	2.992278e-01	-1.373770e-02	3.366159e-01
-	Transition dipole moment:	0 -> 46		4.070836e-03	3.936023e-04	-9.592921e-04	4.200817e-03		1.034703e-02	1.000437e-03	-2.438278e-03	1.067742e-02
-	Transition dipole moment:	0 -> 47		-1.192601e-02	-2.635007e-04	1.776155e-04	1.193024e-02		-3.031289e-02	-6.697522e-04	4.514536e-04	3.032365e-02
-	Transition dipole moment:	0 -> 48		7.676737e-01	-3.526627e-03	2.422755e-03	7.676856e-01		1.951232e+00	-8.963793e-03	6.158030e-03	1.951263e+00
-	Transition dipole moment:	0 -> 49		7.232074e-03	6.059602e-03	2.367865e-03	9.727716e-03		1.838210e-02	1.540197e-02	6.018514e-03	2.472539e-02
-
-
-	Elapsed time(omp) for the CIS = 0.142660[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.360387e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01	2.178690e-02
+	Transition dipole moment:	0 -> 2		-4.875575e-02	-3.176503e-02	-5.235533e-02	7.827656e-02		-1.239248e-01	-8.073866e-02	-1.330740e-01	1.989592e-01	1.358719e-03
+	Transition dipole moment:	0 -> 3		2.744887e-01	2.689792e-01	7.443261e-01	8.376844e-01		6.976807e-01	6.836770e-01	1.891889e+00	2.129182e+00	1.576301e-01
+	Transition dipole moment:	0 -> 4		3.996167e-01	5.793968e-01	-5.636635e-01	9.017266e-01		1.015725e+00	1.472680e+00	-1.432690e+00	2.291961e+00	1.839623e-01
+	Transition dipole moment:	0 -> 5		4.877005e-01	4.122252e-01	1.006981e-01	6.464684e-01		1.239611e+00	1.047772e+00	2.559490e-01	1.643159e+00	9.461672e-02
+	Transition dipole moment:	0 -> 6		3.355234e-01	3.723608e-01	-2.518488e-01	5.609423e-01		8.528156e-01	9.464469e-01	-6.401358e-01	1.425773e+00	7.158272e-02
+	Transition dipole moment:	0 -> 7		6.632080e-02	-3.983251e-01	-6.828335e-01	7.932988e-01		1.685707e-01	-1.012442e+00	-1.735590e+00	2.016365e+00	1.434408e-01
+	Transition dipole moment:	0 -> 8		-1.583529e-01	1.902825e-02	-1.090962e+00	1.102559e+00		-4.024930e-01	4.836501e-02	-2.772951e+00	2.802427e+00	2.774528e-01
+	Transition dipole moment:	0 -> 9		1.401469e+00	-5.990980e-01	-9.663070e-02	1.527211e+00		3.562181e+00	-1.522755e+00	-2.456108e-01	3.881783e+00	5.410274e-01
+	Transition dipole moment:	0 -> 10		5.665600e-02	-5.238240e-03	-9.074267e-02	1.071054e-01		1.440052e-01	-1.331428e-02	-2.306449e-01	2.722349e-01	2.689026e-03
+	Transition dipole moment:	0 -> 11		-1.214588e-01	1.677669e-01	-5.925346e-01	6.276904e-01		-3.087174e-01	4.264210e-01	-1.506073e+00	1.595430e+00	9.332939e-02
+	Transition dipole moment:	0 -> 12		1.794251e-01	1.052361e+00	-5.155568e-03	1.067559e+00		4.560532e-01	2.674835e+00	-1.310415e-02	2.713466e+00	2.725161e-01
+	Transition dipole moment:	0 -> 13		-1.125155e-01	-7.193078e-01	3.494532e-02	7.288927e-01		-2.859860e-01	-1.828298e+00	8.882217e-02	1.852661e+00	1.271989e-01
+	Transition dipole moment:	0 -> 14		5.853659e-03	-2.196325e-02	7.292479e-04	2.274162e-02		1.487852e-02	-5.582502e-02	1.853564e-03	5.780346e-02	1.288469e-04
+	Transition dipole moment:	0 -> 15		-4.714417e-03	-2.031786e-02	1.904090e-02	2.824177e-02		-1.198286e-02	-5.164287e-02	4.839716e-02	7.178342e-02	1.988700e-04
+	Transition dipole moment:	0 -> 16		-3.144012e-03	2.595708e-02	3.117561e-03	2.633200e-02		-7.991283e-03	6.597634e-02	7.924051e-03	6.692928e-02	1.818656e-04
+	Transition dipole moment:	0 -> 17		5.716681e-03	-3.902989e-02	1.927063e-02	4.390183e-02		1.453036e-02	-9.920411e-02	4.898107e-02	1.115873e-01	5.072330e-04
+	Transition dipole moment:	0 -> 18		1.217759e-02	4.431777e-02	5.355387e-01	5.375073e-01		3.095236e-02	1.126446e-01	1.361204e+00	1.366208e+00	7.743665e-02
+	Transition dipole moment:	0 -> 19		1.834014e-01	3.809597e-01	-6.849096e-02	4.283193e-01		4.661599e-01	9.683032e-01	-1.740867e-01	1.088679e+00	4.976446e-02
+	Transition dipole moment:	0 -> 20		-4.301625e-01	3.593323e-01	3.918252e-02	5.618672e-01		-1.093364e+00	9.133318e-01	9.959205e-02	1.428124e+00	8.690519e-02
+	Transition dipole moment:	0 -> 21		1.154782e-02	-1.003148e-02	-3.862933e-03	1.577673e-02		2.935165e-02	-2.549748e-02	-9.818599e-03	4.010044e-02	7.189674e-05
+	Transition dipole moment:	0 -> 22		-7.588915e-03	4.051621e-03	5.564166e-03	1.024535e-02		-1.928910e-02	1.029820e-02	1.414270e-02	2.604109e-02	3.142107e-05
+	Transition dipole moment:	0 -> 23		-1.116728e-02	8.656840e-03	9.517955e-05	1.413004e-02		-2.838440e-02	2.200350e-02	2.419223e-04	3.591499e-02	6.038737e-05
+	Transition dipole moment:	0 -> 24		-5.015880e-03	-3.864287e-04	8.021159e-03	9.468229e-03		-1.274910e-02	-9.822039e-04	2.038776e-02	2.406584e-02	2.745508e-05
+	Transition dipole moment:	0 -> 25		-2.631043e-03	1.489079e-02	-1.733266e-02	2.300172e-02		-6.687445e-03	3.784863e-02	-4.405523e-02	5.846455e-02	1.631715e-04
+	Transition dipole moment:	0 -> 26		-1.126921e-03	-1.840420e-03	1.095856e-02	1.116903e-02		-2.864348e-03	-4.677881e-03	2.785389e-02	2.838884e-02	3.868712e-05
+	Transition dipole moment:	0 -> 27		5.968013e-03	8.010661e-03	-4.444642e-03	1.093356e-02		1.516918e-02	2.036107e-02	-1.129716e-02	2.779034e-02	3.762659e-05
+	Transition dipole moment:	0 -> 28		2.808319e-01	-2.425276e-01	-3.630171e-02	3.728324e-01		7.138037e-01	-6.164438e-01	-9.226977e-02	9.476457e-01	4.464620e-02
+	Transition dipole moment:	0 -> 29		1.950166e-02	-1.269593e-02	3.578731e-02	4.268762e-02		4.956829e-02	-3.226983e-02	9.096228e-02	1.085011e-01	5.894934e-04
+	Transition dipole moment:	0 -> 30		-1.409800e-03	1.685658e-02	-4.273780e-01	4.277126e-01		-3.583354e-03	4.284517e-02	-1.086287e+00	1.087137e+00	5.986266e-02
+	Transition dipole moment:	0 -> 31		-1.729818e-01	-2.439997e-01	-2.899172e-02	3.004980e-01		-4.396759e-01	-6.201854e-01	-7.368961e-02	7.637899e-01	2.976186e-02
+	Transition dipole moment:	0 -> 32		-5.047656e-03	3.107946e-02	8.308221e-02	8.884855e-02		-1.282986e-02	7.899612e-02	2.111739e-01	2.258305e-01	2.777737e-03
+	Transition dipole moment:	0 -> 33		-1.296065e-02	-4.580800e-02	2.501642e-01	2.546536e-01		-3.294268e-02	-1.164323e-01	6.358541e-01	6.472651e-01	2.310632e-02
+	Transition dipole moment:	0 -> 34		1.006160e-02	2.497045e-02	4.982753e-01	4.990021e-01		2.557404e-02	6.346858e-02	1.266490e+00	1.268337e+00	8.895410e-02
+	Transition dipole moment:	0 -> 35		3.174155e-02	5.963399e-01	-8.384091e-03	5.972430e-01		8.067899e-02	1.515745e+00	-2.131024e-02	1.518040e+00	1.288528e-01
+	Transition dipole moment:	0 -> 36		3.822274e-03	-1.521681e-03	-3.664966e-03	5.509743e-03		9.715254e-03	-3.867728e-03	-9.315417e-03	1.400437e-02	1.566021e-05
+	Transition dipole moment:	0 -> 37		6.757494e-03	1.209955e-03	-1.531207e-03	7.033656e-03		1.717584e-02	3.075401e-03	-3.891941e-03	1.787777e-02	2.563906e-05
+	Transition dipole moment:	0 -> 38		-1.340737e-03	5.242873e-03	3.600175e-03	6.499735e-03		-3.407814e-03	1.332606e-02	9.150735e-03	1.652068e-02	2.241749e-05
+	Transition dipole moment:	0 -> 39		-5.562954e-03	5.139471e-03	1.094995e-01	1.097611e-01		-1.413962e-02	1.306323e-02	2.783199e-01	2.789849e-01	6.480838e-03
+	Transition dipole moment:	0 -> 40		1.723193e-02	-9.195695e-02	2.772733e-03	9.359865e-02		4.379920e-02	-2.337313e-01	7.047587e-03	2.379041e-01	4.737310e-03
+	Transition dipole moment:	0 -> 41		-1.134068e-01	2.071375e-03	-4.754686e-04	1.134267e-01		-2.882515e-01	5.264911e-03	-1.208521e-03	2.883021e-01	7.311788e-03
+	Transition dipole moment:	0 -> 42		6.425130e-01	-1.431233e-02	-2.199972e-03	6.426762e-01		1.633106e+00	-3.637832e-02	-5.591773e-03	1.633520e+00	2.362482e-01
+	Transition dipole moment:	0 -> 43		4.552986e-01	7.378789e-03	4.591023e-03	4.553815e-01		1.157254e+00	1.875502e-02	1.166922e-02	1.157465e+00	1.599397e-01
+	Transition dipole moment:	0 -> 44		-1.891843e-02	2.693964e-03	1.152171e-01	1.167910e-01		-4.808586e-02	6.847374e-03	2.928526e-01	2.968532e-01	1.075052e-02
+	Transition dipole moment:	0 -> 45		-6.041973e-02	1.177252e-01	-5.404825e-03	1.324348e-01		-1.535717e-01	2.992278e-01	-1.373770e-02	3.366159e-01	1.388356e-02
+	Transition dipole moment:	0 -> 46		4.070836e-03	3.936023e-04	-9.592921e-04	4.200817e-03		1.034703e-02	1.000437e-03	-2.438278e-03	1.067742e-02	1.422429e-05
+	Transition dipole moment:	0 -> 47		-1.192601e-02	-2.635007e-04	1.776155e-04	1.193024e-02		-3.031289e-02	-6.697522e-04	4.514536e-04	3.032365e-02	1.152365e-04
+	Transition dipole moment:	0 -> 48		7.676737e-01	-3.526627e-03	2.422755e-03	7.676856e-01		1.951232e+00	-8.963793e-03	6.158030e-03	1.951263e+00	4.918839e-01
+	Transition dipole moment:	0 -> 49		7.232074e-03	6.059602e-03	2.367865e-03	9.727716e-03		1.838210e-02	1.540197e-02	6.018514e-03	2.472539e-02	7.977229e-05
+
+
+	Elapsed time(omp) for the CIS = 0.034035[s].
 **********  DONE: MNDO-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.299200[MB].
+		Max Heap: 0.367848[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.22[s].  <<<<<
+     >>>>>  CPU time: 0.053105[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.235656[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.0515342[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_mndo_directCIS_singlet_force.dat
+++ b/test/c2h6_mndo_directCIS_singlet_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:46  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:58  <<<<<
 
 
 **********  START: Parse input  **********
@@ -128,13 +128,13 @@ geometry_end |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.736798e-02	-1.717367e+01
 
-	Elapsed time(omp) for the SCF = 0.112070[s].
+	Elapsed time(omp) for the SCF = 0.014846[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.166058[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027429[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -297,59 +297,59 @@ geometry_end |
 	Electronic dipole moment:	48	4.932296e-02	-3.617353e-02	-5.127374e-03	6.138052e-02		1.253665e-01	-9.194396e-02	-1.303249e-02	1.560138e-01
 	Electronic dipole moment:	49	-1.127216e-01	-2.881608e-02	-5.315066e-03	1.164679e-01		-2.865097e-01	-7.324318e-02	-1.350955e-02	2.960319e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.360387e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01
-	Transition dipole moment:	0 -> 2		-4.875575e-02	-3.176503e-02	-5.235533e-02	7.827656e-02		-1.239248e-01	-8.073866e-02	-1.330740e-01	1.989592e-01
-	Transition dipole moment:	0 -> 3		2.744887e-01	2.689792e-01	7.443261e-01	8.376844e-01		6.976807e-01	6.836770e-01	1.891889e+00	2.129182e+00
-	Transition dipole moment:	0 -> 4		3.996167e-01	5.793968e-01	-5.636635e-01	9.017266e-01		1.015725e+00	1.472680e+00	-1.432690e+00	2.291961e+00
-	Transition dipole moment:	0 -> 5		4.877005e-01	4.122252e-01	1.006981e-01	6.464684e-01		1.239611e+00	1.047772e+00	2.559490e-01	1.643159e+00
-	Transition dipole moment:	0 -> 6		3.355234e-01	3.723608e-01	-2.518488e-01	5.609423e-01		8.528156e-01	9.464469e-01	-6.401358e-01	1.425773e+00
-	Transition dipole moment:	0 -> 7		6.632080e-02	-3.983251e-01	-6.828335e-01	7.932988e-01		1.685707e-01	-1.012442e+00	-1.735590e+00	2.016365e+00
-	Transition dipole moment:	0 -> 8		-1.583529e-01	1.902825e-02	-1.090962e+00	1.102559e+00		-4.024930e-01	4.836501e-02	-2.772951e+00	2.802427e+00
-	Transition dipole moment:	0 -> 9		1.401469e+00	-5.990980e-01	-9.663070e-02	1.527211e+00		3.562181e+00	-1.522755e+00	-2.456108e-01	3.881783e+00
-	Transition dipole moment:	0 -> 10		5.665600e-02	-5.238240e-03	-9.074267e-02	1.071054e-01		1.440052e-01	-1.331428e-02	-2.306449e-01	2.722349e-01
-	Transition dipole moment:	0 -> 11		-1.214588e-01	1.677669e-01	-5.925346e-01	6.276904e-01		-3.087174e-01	4.264210e-01	-1.506073e+00	1.595430e+00
-	Transition dipole moment:	0 -> 12		1.794251e-01	1.052361e+00	-5.155568e-03	1.067559e+00		4.560532e-01	2.674835e+00	-1.310415e-02	2.713466e+00
-	Transition dipole moment:	0 -> 13		-1.125155e-01	-7.193078e-01	3.494532e-02	7.288927e-01		-2.859860e-01	-1.828298e+00	8.882217e-02	1.852661e+00
-	Transition dipole moment:	0 -> 14		5.853659e-03	-2.196325e-02	7.292479e-04	2.274162e-02		1.487852e-02	-5.582502e-02	1.853564e-03	5.780346e-02
-	Transition dipole moment:	0 -> 15		-4.714417e-03	-2.031786e-02	1.904090e-02	2.824177e-02		-1.198286e-02	-5.164287e-02	4.839716e-02	7.178342e-02
-	Transition dipole moment:	0 -> 16		-3.144012e-03	2.595708e-02	3.117561e-03	2.633200e-02		-7.991283e-03	6.597634e-02	7.924051e-03	6.692928e-02
-	Transition dipole moment:	0 -> 17		5.716681e-03	-3.902989e-02	1.927063e-02	4.390183e-02		1.453036e-02	-9.920411e-02	4.898107e-02	1.115873e-01
-	Transition dipole moment:	0 -> 18		1.217759e-02	4.431777e-02	5.355387e-01	5.375073e-01		3.095236e-02	1.126446e-01	1.361204e+00	1.366208e+00
-	Transition dipole moment:	0 -> 19		1.834014e-01	3.809597e-01	-6.849096e-02	4.283193e-01		4.661599e-01	9.683032e-01	-1.740867e-01	1.088679e+00
-	Transition dipole moment:	0 -> 20		-4.301625e-01	3.593323e-01	3.918252e-02	5.618672e-01		-1.093364e+00	9.133318e-01	9.959205e-02	1.428124e+00
-	Transition dipole moment:	0 -> 21		1.154782e-02	-1.003148e-02	-3.862933e-03	1.577673e-02		2.935165e-02	-2.549748e-02	-9.818599e-03	4.010044e-02
-	Transition dipole moment:	0 -> 22		-7.588915e-03	4.051621e-03	5.564166e-03	1.024535e-02		-1.928910e-02	1.029820e-02	1.414270e-02	2.604109e-02
-	Transition dipole moment:	0 -> 23		-1.116728e-02	8.656840e-03	9.517955e-05	1.413004e-02		-2.838440e-02	2.200350e-02	2.419223e-04	3.591499e-02
-	Transition dipole moment:	0 -> 24		-5.015880e-03	-3.864287e-04	8.021159e-03	9.468229e-03		-1.274910e-02	-9.822039e-04	2.038776e-02	2.406584e-02
-	Transition dipole moment:	0 -> 25		-2.631043e-03	1.489079e-02	-1.733266e-02	2.300172e-02		-6.687445e-03	3.784863e-02	-4.405523e-02	5.846455e-02
-	Transition dipole moment:	0 -> 26		-1.126921e-03	-1.840420e-03	1.095856e-02	1.116903e-02		-2.864348e-03	-4.677881e-03	2.785389e-02	2.838884e-02
-	Transition dipole moment:	0 -> 27		5.968013e-03	8.010661e-03	-4.444642e-03	1.093356e-02		1.516918e-02	2.036107e-02	-1.129716e-02	2.779034e-02
-	Transition dipole moment:	0 -> 28		2.808319e-01	-2.425276e-01	-3.630171e-02	3.728324e-01		7.138037e-01	-6.164438e-01	-9.226977e-02	9.476457e-01
-	Transition dipole moment:	0 -> 29		1.950166e-02	-1.269593e-02	3.578731e-02	4.268762e-02		4.956829e-02	-3.226983e-02	9.096228e-02	1.085011e-01
-	Transition dipole moment:	0 -> 30		-1.409800e-03	1.685658e-02	-4.273780e-01	4.277126e-01		-3.583354e-03	4.284517e-02	-1.086287e+00	1.087137e+00
-	Transition dipole moment:	0 -> 31		-1.729818e-01	-2.439997e-01	-2.899172e-02	3.004980e-01		-4.396759e-01	-6.201854e-01	-7.368961e-02	7.637899e-01
-	Transition dipole moment:	0 -> 32		-5.047656e-03	3.107946e-02	8.308221e-02	8.884855e-02		-1.282986e-02	7.899612e-02	2.111739e-01	2.258305e-01
-	Transition dipole moment:	0 -> 33		-1.296065e-02	-4.580800e-02	2.501642e-01	2.546536e-01		-3.294268e-02	-1.164323e-01	6.358541e-01	6.472651e-01
-	Transition dipole moment:	0 -> 34		1.006160e-02	2.497045e-02	4.982753e-01	4.990021e-01		2.557404e-02	6.346858e-02	1.266490e+00	1.268337e+00
-	Transition dipole moment:	0 -> 35		3.174155e-02	5.963399e-01	-8.384091e-03	5.972430e-01		8.067899e-02	1.515745e+00	-2.131024e-02	1.518040e+00
-	Transition dipole moment:	0 -> 36		3.822274e-03	-1.521681e-03	-3.664966e-03	5.509743e-03		9.715254e-03	-3.867728e-03	-9.315417e-03	1.400437e-02
-	Transition dipole moment:	0 -> 37		6.757494e-03	1.209955e-03	-1.531207e-03	7.033656e-03		1.717584e-02	3.075401e-03	-3.891941e-03	1.787777e-02
-	Transition dipole moment:	0 -> 38		-1.340737e-03	5.242873e-03	3.600175e-03	6.499735e-03		-3.407814e-03	1.332606e-02	9.150735e-03	1.652068e-02
-	Transition dipole moment:	0 -> 39		-5.562954e-03	5.139471e-03	1.094995e-01	1.097611e-01		-1.413962e-02	1.306323e-02	2.783199e-01	2.789849e-01
-	Transition dipole moment:	0 -> 40		1.723193e-02	-9.195695e-02	2.772733e-03	9.359865e-02		4.379920e-02	-2.337313e-01	7.047587e-03	2.379041e-01
-	Transition dipole moment:	0 -> 41		-1.134068e-01	2.071375e-03	-4.754686e-04	1.134267e-01		-2.882515e-01	5.264911e-03	-1.208521e-03	2.883021e-01
-	Transition dipole moment:	0 -> 42		6.425130e-01	-1.431233e-02	-2.199972e-03	6.426762e-01		1.633106e+00	-3.637832e-02	-5.591773e-03	1.633520e+00
-	Transition dipole moment:	0 -> 43		4.552986e-01	7.378789e-03	4.591023e-03	4.553815e-01		1.157254e+00	1.875502e-02	1.166922e-02	1.157465e+00
-	Transition dipole moment:	0 -> 44		-1.891843e-02	2.693964e-03	1.152171e-01	1.167910e-01		-4.808586e-02	6.847374e-03	2.928526e-01	2.968532e-01
-	Transition dipole moment:	0 -> 45		-6.041973e-02	1.177252e-01	-5.404825e-03	1.324348e-01		-1.535717e-01	2.992278e-01	-1.373770e-02	3.366159e-01
-	Transition dipole moment:	0 -> 46		4.070836e-03	3.936023e-04	-9.592921e-04	4.200817e-03		1.034703e-02	1.000437e-03	-2.438278e-03	1.067742e-02
-	Transition dipole moment:	0 -> 47		-1.192601e-02	-2.635007e-04	1.776155e-04	1.193024e-02		-3.031289e-02	-6.697522e-04	4.514536e-04	3.032365e-02
-	Transition dipole moment:	0 -> 48		7.676737e-01	-3.526627e-03	2.422755e-03	7.676856e-01		1.951232e+00	-8.963793e-03	6.158030e-03	1.951263e+00
-	Transition dipole moment:	0 -> 49		7.232074e-03	6.059602e-03	2.367865e-03	9.727716e-03		1.838210e-02	1.540197e-02	6.018514e-03	2.472539e-02
-
-
-	Elapsed time(omp) for the CIS = 0.204896[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.360387e-01	-2.256699e-01	-4.342440e-02	3.294342e-01		-5.999508e-01	-5.735959e-01	-1.103738e-01	8.373384e-01	2.178690e-02
+	Transition dipole moment:	0 -> 2		-4.875575e-02	-3.176503e-02	-5.235533e-02	7.827656e-02		-1.239248e-01	-8.073866e-02	-1.330740e-01	1.989592e-01	1.358719e-03
+	Transition dipole moment:	0 -> 3		2.744887e-01	2.689792e-01	7.443261e-01	8.376844e-01		6.976807e-01	6.836770e-01	1.891889e+00	2.129182e+00	1.576301e-01
+	Transition dipole moment:	0 -> 4		3.996167e-01	5.793968e-01	-5.636635e-01	9.017266e-01		1.015725e+00	1.472680e+00	-1.432690e+00	2.291961e+00	1.839623e-01
+	Transition dipole moment:	0 -> 5		4.877005e-01	4.122252e-01	1.006981e-01	6.464684e-01		1.239611e+00	1.047772e+00	2.559490e-01	1.643159e+00	9.461672e-02
+	Transition dipole moment:	0 -> 6		3.355234e-01	3.723608e-01	-2.518488e-01	5.609423e-01		8.528156e-01	9.464469e-01	-6.401358e-01	1.425773e+00	7.158272e-02
+	Transition dipole moment:	0 -> 7		6.632080e-02	-3.983251e-01	-6.828335e-01	7.932988e-01		1.685707e-01	-1.012442e+00	-1.735590e+00	2.016365e+00	1.434408e-01
+	Transition dipole moment:	0 -> 8		-1.583529e-01	1.902825e-02	-1.090962e+00	1.102559e+00		-4.024930e-01	4.836501e-02	-2.772951e+00	2.802427e+00	2.774528e-01
+	Transition dipole moment:	0 -> 9		1.401469e+00	-5.990980e-01	-9.663070e-02	1.527211e+00		3.562181e+00	-1.522755e+00	-2.456108e-01	3.881783e+00	5.410274e-01
+	Transition dipole moment:	0 -> 10		5.665600e-02	-5.238240e-03	-9.074267e-02	1.071054e-01		1.440052e-01	-1.331428e-02	-2.306449e-01	2.722349e-01	2.689026e-03
+	Transition dipole moment:	0 -> 11		-1.214588e-01	1.677669e-01	-5.925346e-01	6.276904e-01		-3.087174e-01	4.264210e-01	-1.506073e+00	1.595430e+00	9.332939e-02
+	Transition dipole moment:	0 -> 12		1.794251e-01	1.052361e+00	-5.155568e-03	1.067559e+00		4.560532e-01	2.674835e+00	-1.310415e-02	2.713466e+00	2.725161e-01
+	Transition dipole moment:	0 -> 13		-1.125155e-01	-7.193078e-01	3.494532e-02	7.288927e-01		-2.859860e-01	-1.828298e+00	8.882217e-02	1.852661e+00	1.271989e-01
+	Transition dipole moment:	0 -> 14		5.853659e-03	-2.196325e-02	7.292479e-04	2.274162e-02		1.487852e-02	-5.582502e-02	1.853564e-03	5.780346e-02	1.288469e-04
+	Transition dipole moment:	0 -> 15		-4.714417e-03	-2.031786e-02	1.904090e-02	2.824177e-02		-1.198286e-02	-5.164287e-02	4.839716e-02	7.178342e-02	1.988700e-04
+	Transition dipole moment:	0 -> 16		-3.144012e-03	2.595708e-02	3.117561e-03	2.633200e-02		-7.991283e-03	6.597634e-02	7.924051e-03	6.692928e-02	1.818656e-04
+	Transition dipole moment:	0 -> 17		5.716681e-03	-3.902989e-02	1.927063e-02	4.390183e-02		1.453036e-02	-9.920411e-02	4.898107e-02	1.115873e-01	5.072330e-04
+	Transition dipole moment:	0 -> 18		1.217759e-02	4.431777e-02	5.355387e-01	5.375073e-01		3.095236e-02	1.126446e-01	1.361204e+00	1.366208e+00	7.743665e-02
+	Transition dipole moment:	0 -> 19		1.834014e-01	3.809597e-01	-6.849096e-02	4.283193e-01		4.661599e-01	9.683032e-01	-1.740867e-01	1.088679e+00	4.976446e-02
+	Transition dipole moment:	0 -> 20		-4.301625e-01	3.593323e-01	3.918252e-02	5.618672e-01		-1.093364e+00	9.133318e-01	9.959205e-02	1.428124e+00	8.690519e-02
+	Transition dipole moment:	0 -> 21		1.154782e-02	-1.003148e-02	-3.862933e-03	1.577673e-02		2.935165e-02	-2.549748e-02	-9.818599e-03	4.010044e-02	7.189674e-05
+	Transition dipole moment:	0 -> 22		-7.588915e-03	4.051621e-03	5.564166e-03	1.024535e-02		-1.928910e-02	1.029820e-02	1.414270e-02	2.604109e-02	3.142107e-05
+	Transition dipole moment:	0 -> 23		-1.116728e-02	8.656840e-03	9.517955e-05	1.413004e-02		-2.838440e-02	2.200350e-02	2.419223e-04	3.591499e-02	6.038737e-05
+	Transition dipole moment:	0 -> 24		-5.015880e-03	-3.864287e-04	8.021159e-03	9.468229e-03		-1.274910e-02	-9.822039e-04	2.038776e-02	2.406584e-02	2.745508e-05
+	Transition dipole moment:	0 -> 25		-2.631043e-03	1.489079e-02	-1.733266e-02	2.300172e-02		-6.687445e-03	3.784863e-02	-4.405523e-02	5.846455e-02	1.631715e-04
+	Transition dipole moment:	0 -> 26		-1.126921e-03	-1.840420e-03	1.095856e-02	1.116903e-02		-2.864348e-03	-4.677881e-03	2.785389e-02	2.838884e-02	3.868712e-05
+	Transition dipole moment:	0 -> 27		5.968013e-03	8.010661e-03	-4.444642e-03	1.093356e-02		1.516918e-02	2.036107e-02	-1.129716e-02	2.779034e-02	3.762659e-05
+	Transition dipole moment:	0 -> 28		2.808319e-01	-2.425276e-01	-3.630171e-02	3.728324e-01		7.138037e-01	-6.164438e-01	-9.226977e-02	9.476457e-01	4.464620e-02
+	Transition dipole moment:	0 -> 29		1.950166e-02	-1.269593e-02	3.578731e-02	4.268762e-02		4.956829e-02	-3.226983e-02	9.096228e-02	1.085011e-01	5.894934e-04
+	Transition dipole moment:	0 -> 30		-1.409800e-03	1.685658e-02	-4.273780e-01	4.277126e-01		-3.583354e-03	4.284517e-02	-1.086287e+00	1.087137e+00	5.986266e-02
+	Transition dipole moment:	0 -> 31		-1.729818e-01	-2.439997e-01	-2.899172e-02	3.004980e-01		-4.396759e-01	-6.201854e-01	-7.368961e-02	7.637899e-01	2.976186e-02
+	Transition dipole moment:	0 -> 32		-5.047656e-03	3.107946e-02	8.308221e-02	8.884855e-02		-1.282986e-02	7.899612e-02	2.111739e-01	2.258305e-01	2.777737e-03
+	Transition dipole moment:	0 -> 33		-1.296065e-02	-4.580800e-02	2.501642e-01	2.546536e-01		-3.294268e-02	-1.164323e-01	6.358541e-01	6.472651e-01	2.310632e-02
+	Transition dipole moment:	0 -> 34		1.006160e-02	2.497045e-02	4.982753e-01	4.990021e-01		2.557404e-02	6.346858e-02	1.266490e+00	1.268337e+00	8.895410e-02
+	Transition dipole moment:	0 -> 35		3.174155e-02	5.963399e-01	-8.384091e-03	5.972430e-01		8.067899e-02	1.515745e+00	-2.131024e-02	1.518040e+00	1.288528e-01
+	Transition dipole moment:	0 -> 36		3.822274e-03	-1.521681e-03	-3.664966e-03	5.509743e-03		9.715254e-03	-3.867728e-03	-9.315417e-03	1.400437e-02	1.566021e-05
+	Transition dipole moment:	0 -> 37		6.757494e-03	1.209955e-03	-1.531207e-03	7.033656e-03		1.717584e-02	3.075401e-03	-3.891941e-03	1.787777e-02	2.563906e-05
+	Transition dipole moment:	0 -> 38		-1.340737e-03	5.242873e-03	3.600175e-03	6.499735e-03		-3.407814e-03	1.332606e-02	9.150735e-03	1.652068e-02	2.241749e-05
+	Transition dipole moment:	0 -> 39		-5.562954e-03	5.139471e-03	1.094995e-01	1.097611e-01		-1.413962e-02	1.306323e-02	2.783199e-01	2.789849e-01	6.480838e-03
+	Transition dipole moment:	0 -> 40		1.723193e-02	-9.195695e-02	2.772733e-03	9.359865e-02		4.379920e-02	-2.337313e-01	7.047587e-03	2.379041e-01	4.737310e-03
+	Transition dipole moment:	0 -> 41		-1.134068e-01	2.071375e-03	-4.754686e-04	1.134267e-01		-2.882515e-01	5.264911e-03	-1.208521e-03	2.883021e-01	7.311788e-03
+	Transition dipole moment:	0 -> 42		6.425130e-01	-1.431233e-02	-2.199972e-03	6.426762e-01		1.633106e+00	-3.637832e-02	-5.591773e-03	1.633520e+00	2.362482e-01
+	Transition dipole moment:	0 -> 43		4.552986e-01	7.378789e-03	4.591023e-03	4.553815e-01		1.157254e+00	1.875502e-02	1.166922e-02	1.157465e+00	1.599397e-01
+	Transition dipole moment:	0 -> 44		-1.891843e-02	2.693964e-03	1.152171e-01	1.167910e-01		-4.808586e-02	6.847374e-03	2.928526e-01	2.968532e-01	1.075052e-02
+	Transition dipole moment:	0 -> 45		-6.041973e-02	1.177252e-01	-5.404825e-03	1.324348e-01		-1.535717e-01	2.992278e-01	-1.373770e-02	3.366159e-01	1.388356e-02
+	Transition dipole moment:	0 -> 46		4.070836e-03	3.936023e-04	-9.592921e-04	4.200817e-03		1.034703e-02	1.000437e-03	-2.438278e-03	1.067742e-02	1.422429e-05
+	Transition dipole moment:	0 -> 47		-1.192601e-02	-2.635007e-04	1.776155e-04	1.193024e-02		-3.031289e-02	-6.697522e-04	4.514536e-04	3.032365e-02	1.152365e-04
+	Transition dipole moment:	0 -> 48		7.676737e-01	-3.526627e-03	2.422755e-03	7.676856e-01		1.951232e+00	-8.963793e-03	6.158030e-03	1.951263e+00	4.918839e-01
+	Transition dipole moment:	0 -> 49		7.232074e-03	6.059602e-03	2.367865e-03	9.727716e-03		1.838210e-02	1.540197e-02	6.018514e-03	2.472539e-02	7.977229e-05
+
+
+	Elapsed time(omp) for the CIS = 0.034370[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -446,13 +446,13 @@ geometry_end |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.736965e-02	-1.717471e+01
 
-	Elapsed time(omp) for the SCF = 0.090038[s].
+	Elapsed time(omp) for the SCF = 0.004266[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.147485[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027024[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -615,59 +615,59 @@ geometry_end |
 	Electronic dipole moment:	48	4.929322e-02	-3.616413e-02	-5.123533e-03	6.135076e-02		1.252909e-01	-9.192006e-02	-1.302273e-02	1.559381e-01
 	Electronic dipole moment:	49	-1.126574e-01	-2.881564e-02	-5.312345e-03	1.164056e-01		-2.863466e-01	-7.324206e-02	-1.350264e-02	2.958735e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.361568e-01	-2.256353e-01	-4.341546e-02	3.294939e-01		-6.002509e-01	-5.735078e-01	-1.103511e-01	8.374901e-01
-	Transition dipole moment:	0 -> 2		-4.870391e-02	-3.175743e-02	-5.222301e-02	7.815272e-02		-1.237930e-01	-8.071935e-02	-1.327377e-01	1.986444e-01
-	Transition dipole moment:	0 -> 3		2.742267e-01	2.689650e-01	7.445057e-01	8.377537e-01		6.970148e-01	6.836409e-01	1.892345e+00	2.129358e+00
-	Transition dipole moment:	0 -> 4		3.983862e-01	5.788940e-01	-5.638186e-01	9.009557e-01		1.012597e+00	1.471402e+00	-1.433084e+00	2.290002e+00
-	Transition dipole moment:	0 -> 5		4.880535e-01	4.136672e-01	9.974888e-02	6.475080e-01		1.240509e+00	1.051437e+00	2.535364e-01	1.645801e+00
-	Transition dipole moment:	0 -> 6		3.351669e-01	3.726697e-01	-2.519569e-01	5.609829e-01		8.519094e-01	9.472322e-01	-6.404107e-01	1.425877e+00
-	Transition dipole moment:	0 -> 7		6.661055e-02	-3.979825e-01	-6.847303e-01	7.947847e-01		1.693072e-01	-1.011571e+00	-1.740411e+00	2.020141e+00
-	Transition dipole moment:	0 -> 8		-1.586989e-01	1.936156e-02	-1.089600e+00	1.101266e+00		-4.033725e-01	4.921219e-02	-2.769487e+00	2.799141e+00
-	Transition dipole moment:	0 -> 9		1.401750e+00	-5.988613e-01	-9.659369e-02	1.527373e+00		3.562894e+00	-1.522154e+00	-2.455167e-01	3.882196e+00
-	Transition dipole moment:	0 -> 10		5.670921e-02	-5.330797e-03	-9.072495e-02	1.071231e-01		1.441405e-01	-1.354954e-02	-2.305999e-01	2.722799e-01
-	Transition dipole moment:	0 -> 11		-1.214694e-01	1.678481e-01	-5.926969e-01	6.278674e-01		-3.087444e-01	4.266273e-01	-1.506486e+00	1.595880e+00
-	Transition dipole moment:	0 -> 12		1.793256e-01	1.051014e+00	-5.036665e-03	1.066214e+00		4.558003e-01	2.671411e+00	-1.280193e-02	2.710047e+00
-	Transition dipole moment:	0 -> 13		-1.128984e-01	-7.211766e-01	3.494593e-02	7.307962e-01		-2.869593e-01	-1.833049e+00	8.882370e-02	1.857499e+00
-	Transition dipole moment:	0 -> 14		5.851982e-03	-2.197137e-02	7.297919e-04	2.274905e-02		1.487426e-02	-5.584566e-02	1.854946e-03	5.782233e-02
-	Transition dipole moment:	0 -> 15		-4.711566e-03	-2.030907e-02	1.904439e-02	2.823731e-02		-1.197561e-02	-5.162051e-02	4.840603e-02	7.177211e-02
-	Transition dipole moment:	0 -> 16		-3.142041e-03	2.594864e-02	3.125131e-03	2.632434e-02		-7.986273e-03	6.595488e-02	7.943293e-03	6.690981e-02
-	Transition dipole moment:	0 -> 17		5.716305e-03	-3.901552e-02	1.926801e-02	4.388785e-02		1.452940e-02	-9.916758e-02	4.897440e-02	1.115518e-01
-	Transition dipole moment:	0 -> 18		1.215719e-02	4.431029e-02	5.355191e-01	5.374867e-01		3.090050e-02	1.126256e-01	1.361154e+00	1.366155e+00
-	Transition dipole moment:	0 -> 19		1.833088e-01	3.810154e-01	-6.845788e-02	4.283239e-01		4.659245e-01	9.684449e-01	-1.740026e-01	1.088691e+00
-	Transition dipole moment:	0 -> 20		-4.302202e-01	3.592183e-01	3.918533e-02	5.618387e-01		-1.093511e+00	9.130421e-01	9.959919e-02	1.428052e+00
-	Transition dipole moment:	0 -> 21		1.154064e-02	-1.002583e-02	-3.862171e-03	1.576769e-02		2.933340e-02	-2.548311e-02	-9.816662e-03	4.007747e-02
-	Transition dipole moment:	0 -> 22		-7.587968e-03	4.050700e-03	5.559483e-03	1.024174e-02		-1.928670e-02	1.029585e-02	1.413080e-02	2.603192e-02
-	Transition dipole moment:	0 -> 23		-1.116626e-02	8.654064e-03	9.431215e-05	1.412753e-02		-2.838180e-02	2.199644e-02	2.397176e-04	3.590859e-02
-	Transition dipole moment:	0 -> 24		-5.012080e-03	-3.896106e-04	8.018880e-03	9.464416e-03		-1.273944e-02	-9.902914e-04	2.038196e-02	2.405615e-02
-	Transition dipole moment:	0 -> 25		-2.629974e-03	1.488967e-02	-1.733126e-02	2.299981e-02		-6.684728e-03	3.784577e-02	-4.405167e-02	5.845971e-02
-	Transition dipole moment:	0 -> 26		-1.127107e-03	-1.841998e-03	1.095307e-02	1.116391e-02		-2.864820e-03	-4.681892e-03	2.783992e-02	2.837585e-02
-	Transition dipole moment:	0 -> 27		5.970938e-03	8.006633e-03	-4.443487e-03	1.093174e-02		1.517661e-02	2.035084e-02	-1.129422e-02	2.778571e-02
-	Transition dipole moment:	0 -> 28		2.808381e-01	-2.425252e-01	-3.629483e-02	3.728349e-01		7.138195e-01	-6.164378e-01	-9.225228e-02	9.476520e-01
-	Transition dipole moment:	0 -> 29		1.950589e-02	-1.269676e-02	3.577164e-02	4.267666e-02		4.957903e-02	-3.227194e-02	9.092245e-02	1.084733e-01
-	Transition dipole moment:	0 -> 30		-1.408817e-03	1.685259e-02	-4.273813e-01	4.277157e-01		-3.580857e-03	4.283503e-02	-1.086295e+00	1.087145e+00
-	Transition dipole moment:	0 -> 31		-1.729781e-01	-2.440272e-01	-2.898620e-02	3.005177e-01		-4.396667e-01	-6.202553e-01	-7.367559e-02	7.638400e-01
-	Transition dipole moment:	0 -> 32		-5.047409e-03	3.107786e-02	8.308093e-02	8.884678e-02		-1.282924e-02	7.899205e-02	2.111707e-01	2.258260e-01
-	Transition dipole moment:	0 -> 33		-1.296173e-02	-4.579176e-02	2.499740e-01	2.544639e-01		-3.294543e-02	-1.163911e-01	6.353706e-01	6.467829e-01
-	Transition dipole moment:	0 -> 34		1.005426e-02	2.492853e-02	4.983789e-01	4.991033e-01		2.555537e-02	6.336202e-02	1.266753e+00	1.268594e+00
-	Transition dipole moment:	0 -> 35		3.173833e-02	5.963432e-01	-8.373767e-03	5.972459e-01		8.067082e-02	1.515754e+00	-2.128400e-02	1.518048e+00
-	Transition dipole moment:	0 -> 36		3.821340e-03	-1.521373e-03	-3.661211e-03	5.506513e-03		9.712880e-03	-3.866945e-03	-9.305873e-03	1.399616e-02
-	Transition dipole moment:	0 -> 37		6.756038e-03	1.212306e-03	-1.531221e-03	7.032665e-03		1.717214e-02	3.081375e-03	-3.891976e-03	1.787525e-02
-	Transition dipole moment:	0 -> 38		-1.338763e-03	5.242811e-03	3.600111e-03	6.499242e-03		-3.402797e-03	1.332590e-02	9.150571e-03	1.651943e-02
-	Transition dipole moment:	0 -> 39		-5.561633e-03	5.138394e-03	1.094921e-01	1.097536e-01		-1.413626e-02	1.306050e-02	2.783012e-01	2.789659e-01
-	Transition dipole moment:	0 -> 40		1.722420e-02	-9.195133e-02	2.771813e-03	9.359169e-02		4.377955e-02	-2.337170e-01	7.045249e-03	2.378864e-01
-	Transition dipole moment:	0 -> 41		-1.133641e-01	2.069722e-03	-4.758766e-04	1.133840e-01		-2.881428e-01	5.260709e-03	-1.209558e-03	2.881933e-01
-	Transition dipole moment:	0 -> 42		6.425184e-01	-1.431009e-02	-2.199583e-03	6.426815e-01		1.633119e+00	-3.637264e-02	-5.590783e-03	1.633534e+00
-	Transition dipole moment:	0 -> 43		4.552892e-01	7.379742e-03	4.591295e-03	4.553721e-01		1.157230e+00	1.875744e-02	1.166991e-02	1.157441e+00
-	Transition dipole moment:	0 -> 44		-1.891696e-02	2.692445e-03	1.152168e-01	1.167904e-01		-4.808214e-02	6.843513e-03	2.928518e-01	2.968517e-01
-	Transition dipole moment:	0 -> 45		-6.041192e-02	1.177248e-01	-5.403558e-03	1.324308e-01		-1.535518e-01	2.992266e-01	-1.373448e-02	3.366056e-01
-	Transition dipole moment:	0 -> 46		4.068963e-03	3.933754e-04	-9.589465e-04	4.198902e-03		1.034227e-02	9.998607e-04	-2.437399e-03	1.067255e-02
-	Transition dipole moment:	0 -> 47		-1.191915e-02	-2.647171e-04	1.777002e-04	1.192341e-02		-3.029546e-02	-6.728439e-04	4.516689e-04	3.030630e-02
-	Transition dipole moment:	0 -> 48		7.676732e-01	-3.526824e-03	2.422887e-03	7.676851e-01		1.951231e+00	-8.964294e-03	6.158367e-03	1.951261e+00
-	Transition dipole moment:	0 -> 49		7.216681e-03	6.058670e-03	2.367342e-03	9.715569e-03		1.834298e-02	1.539961e-02	6.017185e-03	2.469452e-02
-
-
-	Elapsed time(omp) for the CIS = 0.185634[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.361568e-01	-2.256353e-01	-4.341546e-02	3.294939e-01		-6.002509e-01	-5.735078e-01	-1.103511e-01	8.374901e-01	2.179453e-02
+	Transition dipole moment:	0 -> 2		-4.870391e-02	-3.175743e-02	-5.222301e-02	7.815272e-02		-1.237930e-01	-8.071935e-02	-1.327377e-01	1.986444e-01	1.354413e-03
+	Transition dipole moment:	0 -> 3		2.742267e-01	2.689650e-01	7.445057e-01	8.377537e-01		6.970148e-01	6.836409e-01	1.892345e+00	2.129358e+00	1.576549e-01
+	Transition dipole moment:	0 -> 4		3.983862e-01	5.788940e-01	-5.638186e-01	9.009557e-01		1.012597e+00	1.471402e+00	-1.433084e+00	2.290002e+00	1.836460e-01
+	Transition dipole moment:	0 -> 5		4.880535e-01	4.136672e-01	9.974888e-02	6.475080e-01		1.240509e+00	1.051437e+00	2.535364e-01	1.645801e+00	9.492042e-02
+	Transition dipole moment:	0 -> 6		3.351669e-01	3.726697e-01	-2.519569e-01	5.609829e-01		8.519094e-01	9.472322e-01	-6.404107e-01	1.425877e+00	7.159245e-02
+	Transition dipole moment:	0 -> 7		6.661055e-02	-3.979825e-01	-6.847303e-01	7.947847e-01		1.693072e-01	-1.011571e+00	-1.740411e+00	2.020141e+00	1.439774e-01
+	Transition dipole moment:	0 -> 8		-1.586989e-01	1.936156e-02	-1.089600e+00	1.101266e+00		-4.033725e-01	4.921219e-02	-2.769487e+00	2.799141e+00	2.767990e-01
+	Transition dipole moment:	0 -> 9		1.401750e+00	-5.988613e-01	-9.659369e-02	1.527373e+00		3.562894e+00	-1.522154e+00	-2.455167e-01	3.882196e+00	5.411426e-01
+	Transition dipole moment:	0 -> 10		5.670921e-02	-5.330797e-03	-9.072495e-02	1.071231e-01		1.441405e-01	-1.354954e-02	-2.305999e-01	2.722799e-01	2.689878e-03
+	Transition dipole moment:	0 -> 11		-1.214694e-01	1.678481e-01	-5.926969e-01	6.278674e-01		-3.087444e-01	4.266273e-01	-1.506486e+00	1.595880e+00	9.338145e-02
+	Transition dipole moment:	0 -> 12		1.793256e-01	1.051014e+00	-5.036665e-03	1.066214e+00		4.558003e-01	2.671411e+00	-1.280193e-02	2.710047e+00	2.718270e-01
+	Transition dipole moment:	0 -> 13		-1.128984e-01	-7.211766e-01	3.494593e-02	7.307962e-01		-2.869593e-01	-1.833049e+00	8.882370e-02	1.857499e+00	1.278625e-01
+	Transition dipole moment:	0 -> 14		5.851982e-03	-2.197137e-02	7.297919e-04	2.274905e-02		1.487426e-02	-5.584566e-02	1.854946e-03	5.782233e-02	1.289307e-04
+	Transition dipole moment:	0 -> 15		-4.711566e-03	-2.030907e-02	1.904439e-02	2.823731e-02		-1.197561e-02	-5.162051e-02	4.840603e-02	7.177211e-02	1.988068e-04
+	Transition dipole moment:	0 -> 16		-3.142041e-03	2.594864e-02	3.125131e-03	2.632434e-02		-7.986273e-03	6.595488e-02	7.943293e-03	6.690981e-02	1.817572e-04
+	Transition dipole moment:	0 -> 17		5.716305e-03	-3.901552e-02	1.926801e-02	4.388785e-02		1.452940e-02	-9.916758e-02	4.897440e-02	1.115518e-01	5.069036e-04
+	Transition dipole moment:	0 -> 18		1.215719e-02	4.431029e-02	5.355191e-01	5.374867e-01		3.090050e-02	1.126256e-01	1.361154e+00	1.366155e+00	7.742970e-02
+	Transition dipole moment:	0 -> 19		1.833088e-01	3.810154e-01	-6.845788e-02	4.283239e-01		4.659245e-01	9.684449e-01	-1.740026e-01	1.088691e+00	4.976501e-02
+	Transition dipole moment:	0 -> 20		-4.302202e-01	3.592183e-01	3.918533e-02	5.618387e-01		-1.093511e+00	9.130421e-01	9.959919e-02	1.428052e+00	8.689569e-02
+	Transition dipole moment:	0 -> 21		1.154064e-02	-1.002583e-02	-3.862171e-03	1.576769e-02		2.933340e-02	-2.548311e-02	-9.816662e-03	4.007747e-02	7.181400e-05
+	Transition dipole moment:	0 -> 22		-7.587968e-03	4.050700e-03	5.559483e-03	1.024174e-02		-1.928670e-02	1.029585e-02	1.413080e-02	2.603192e-02	3.139879e-05
+	Transition dipole moment:	0 -> 23		-1.116626e-02	8.654064e-03	9.431215e-05	1.412753e-02		-2.838180e-02	2.199644e-02	2.397176e-04	3.590859e-02	6.036545e-05
+	Transition dipole moment:	0 -> 24		-5.012080e-03	-3.896106e-04	8.018880e-03	9.464416e-03		-1.273944e-02	-9.902914e-04	2.038196e-02	2.405615e-02	2.743266e-05
+	Transition dipole moment:	0 -> 25		-2.629974e-03	1.488967e-02	-1.733126e-02	2.299981e-02		-6.684728e-03	3.784577e-02	-4.405167e-02	5.845971e-02	1.631422e-04
+	Transition dipole moment:	0 -> 26		-1.127107e-03	-1.841998e-03	1.095307e-02	1.116391e-02		-2.864820e-03	-4.681892e-03	2.783992e-02	2.837585e-02	3.865115e-05
+	Transition dipole moment:	0 -> 27		5.970938e-03	8.006633e-03	-4.443487e-03	1.093174e-02		1.517661e-02	2.035084e-02	-1.129422e-02	2.778571e-02	3.761346e-05
+	Transition dipole moment:	0 -> 28		2.808381e-01	-2.425252e-01	-3.629483e-02	3.728349e-01		7.138195e-01	-6.164378e-01	-9.225228e-02	9.476520e-01	4.464636e-02
+	Transition dipole moment:	0 -> 29		1.950589e-02	-1.269676e-02	3.577164e-02	4.267666e-02		4.957903e-02	-3.227194e-02	9.092245e-02	1.084733e-01	5.891837e-04
+	Transition dipole moment:	0 -> 30		-1.408817e-03	1.685259e-02	-4.273813e-01	4.277157e-01		-3.580857e-03	4.283503e-02	-1.086295e+00	1.087145e+00	5.986282e-02
+	Transition dipole moment:	0 -> 31		-1.729781e-01	-2.440272e-01	-2.898620e-02	3.005177e-01		-4.396667e-01	-6.202553e-01	-7.367559e-02	7.638400e-01	2.976536e-02
+	Transition dipole moment:	0 -> 32		-5.047409e-03	3.107786e-02	8.308093e-02	8.884678e-02		-1.282924e-02	7.899205e-02	2.111707e-01	2.258260e-01	2.777589e-03
+	Transition dipole moment:	0 -> 33		-1.296173e-02	-4.579176e-02	2.499740e-01	2.544639e-01		-3.294543e-02	-1.163911e-01	6.353706e-01	6.467829e-01	2.307157e-02
+	Transition dipole moment:	0 -> 34		1.005426e-02	2.492853e-02	4.983789e-01	4.991033e-01		2.555537e-02	6.336202e-02	1.266753e+00	1.268594e+00	8.898899e-02
+	Transition dipole moment:	0 -> 35		3.173833e-02	5.963432e-01	-8.373767e-03	5.972459e-01		8.067082e-02	1.515754e+00	-2.128400e-02	1.518048e+00	1.288522e-01
+	Transition dipole moment:	0 -> 36		3.821340e-03	-1.521373e-03	-3.661211e-03	5.506513e-03		9.712880e-03	-3.866945e-03	-9.305873e-03	1.399616e-02	1.564165e-05
+	Transition dipole moment:	0 -> 37		6.756038e-03	1.212306e-03	-1.531221e-03	7.032665e-03		1.717214e-02	3.081375e-03	-3.891976e-03	1.787525e-02	2.563149e-05
+	Transition dipole moment:	0 -> 38		-1.338763e-03	5.242811e-03	3.600111e-03	6.499242e-03		-3.402797e-03	1.332590e-02	9.150571e-03	1.651943e-02	2.241391e-05
+	Transition dipole moment:	0 -> 39		-5.561633e-03	5.138394e-03	1.094921e-01	1.097536e-01		-1.413626e-02	1.306050e-02	2.783012e-01	2.789659e-01	6.479886e-03
+	Transition dipole moment:	0 -> 40		1.722420e-02	-9.195133e-02	2.771813e-03	9.359169e-02		4.377955e-02	-2.337170e-01	7.045249e-03	2.378864e-01	4.736550e-03
+	Transition dipole moment:	0 -> 41		-1.133641e-01	2.069722e-03	-4.758766e-04	1.133840e-01		-2.881428e-01	5.260709e-03	-1.209558e-03	2.881933e-01	7.306185e-03
+	Transition dipole moment:	0 -> 42		6.425184e-01	-1.431009e-02	-2.199583e-03	6.426815e-01		1.633119e+00	-3.637264e-02	-5.590783e-03	1.633534e+00	2.362492e-01
+	Transition dipole moment:	0 -> 43		4.552892e-01	7.379742e-03	4.591295e-03	4.553721e-01		1.157230e+00	1.875744e-02	1.166991e-02	1.157441e+00	1.599321e-01
+	Transition dipole moment:	0 -> 44		-1.891696e-02	2.692445e-03	1.152168e-01	1.167904e-01		-4.808214e-02	6.843513e-03	2.928518e-01	2.968517e-01	1.075033e-02
+	Transition dipole moment:	0 -> 45		-6.041192e-02	1.177248e-01	-5.403558e-03	1.324308e-01		-1.535518e-01	2.992266e-01	-1.373448e-02	3.366056e-01	1.388259e-02
+	Transition dipole moment:	0 -> 46		4.068963e-03	3.933754e-04	-9.589465e-04	4.198902e-03		1.034227e-02	9.998607e-04	-2.437399e-03	1.067255e-02	1.421122e-05
+	Transition dipole moment:	0 -> 47		-1.191915e-02	-2.647171e-04	1.777002e-04	1.192341e-02		-3.029546e-02	-6.728439e-04	4.516689e-04	3.030630e-02	1.151037e-04
+	Transition dipole moment:	0 -> 48		7.676732e-01	-3.526824e-03	2.422887e-03	7.676851e-01		1.951231e+00	-8.964294e-03	6.158367e-03	1.951261e+00	4.918788e-01
+	Transition dipole moment:	0 -> 49		7.216681e-03	6.058670e-03	2.367342e-03	9.715569e-03		1.834298e-02	1.539961e-02	6.017185e-03	2.469452e-02	7.957248e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033714[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -766,13 +766,13 @@ geometry_end |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.737462e-02	-1.717783e+01
 
-	Elapsed time(omp) for the SCF = 0.075037[s].
+	Elapsed time(omp) for the SCF = 0.004522[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.113667[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027148[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -935,59 +935,59 @@ geometry_end |
 	Electronic dipole moment:	48	4.924310e-02	-3.613794e-02	-5.112078e-03	6.129410e-02		1.251635e-01	-9.185350e-02	-1.299361e-02	1.557941e-01
 	Electronic dipole moment:	49	-1.125010e-01	-2.881149e-02	-5.303361e-03	1.162528e-01		-2.859492e-01	-7.323151e-02	-1.347980e-02	2.954852e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.365142e-01	-2.255295e-01	-4.338831e-02	3.296742e-01		-6.011592e-01	-5.732389e-01	-1.102821e-01	8.379483e-01
-	Transition dipole moment:	0 -> 2		-4.854760e-02	-3.173501e-02	-5.181656e-02	7.777491e-02		-1.233957e-01	-8.066236e-02	-1.317046e-01	1.976841e-01
-	Transition dipole moment:	0 -> 3		2.734489e-01	2.689363e-01	7.450899e-01	8.380096e-01		6.950380e-01	6.835681e-01	1.893830e+00	2.130008e+00
-	Transition dipole moment:	0 -> 4		3.948339e-01	5.775132e-01	-5.642285e-01	8.987598e-01		1.003568e+00	1.467892e+00	-1.434126e+00	2.284420e+00
-	Transition dipole moment:	0 -> 5		4.889851e-01	4.178396e-01	9.697336e-02	6.504615e-01		1.242876e+00	1.062042e+00	2.464817e-01	1.653309e+00
-	Transition dipole moment:	0 -> 6		3.340559e-01	3.735557e-01	-2.522489e-01	5.610407e-01		8.490855e-01	9.494841e-01	-6.411528e-01	1.426024e+00
-	Transition dipole moment:	0 -> 7		6.749275e-02	-3.969261e-01	-6.904546e-01	7.992704e-01		1.715495e-01	-1.008886e+00	-1.754961e+00	2.031543e+00
-	Transition dipole moment:	0 -> 8		-1.597689e-01	2.036015e-02	-1.085439e+00	1.097323e+00		-4.060921e-01	5.175035e-02	-2.758911e+00	2.789118e+00
-	Transition dipole moment:	0 -> 9		1.402589e+00	-5.981383e-01	-9.648707e-02	1.527853e+00		3.565026e+00	-1.520316e+00	-2.452457e-01	3.883415e+00
-	Transition dipole moment:	0 -> 10		5.684813e-02	-5.602372e-03	-9.067243e-02	1.071662e-01		1.444936e-01	-1.423981e-02	-2.304664e-01	2.723893e-01
-	Transition dipole moment:	0 -> 11		-1.214954e-01	1.680821e-01	-5.932127e-01	6.284218e-01		-3.088105e-01	4.272221e-01	-1.507797e+00	1.597289e+00
-	Transition dipole moment:	0 -> 12		1.790148e-01	1.046971e+00	-4.681290e-03	1.062176e+00		4.550104e-01	2.661136e+00	-1.189866e-02	2.699782e+00
-	Transition dipole moment:	0 -> 13		-1.140389e-01	-7.267573e-01	3.494434e-02	7.364795e-01		-2.898580e-01	-1.847233e+00	8.881968e-02	1.871945e+00
-	Transition dipole moment:	0 -> 14		5.847274e-03	-2.199368e-02	7.289465e-04	2.276936e-02		1.486229e-02	-5.590236e-02	1.852798e-03	5.787395e-02
-	Transition dipole moment:	0 -> 15		-4.703766e-03	-2.027703e-02	1.905581e-02	2.822069e-02		-1.195578e-02	-5.153907e-02	4.843506e-02	7.172985e-02
-	Transition dipole moment:	0 -> 16		-3.136346e-03	2.592363e-02	3.133911e-03	2.630005e-02		-7.971799e-03	6.589131e-02	7.965608e-03	6.684807e-02
-	Transition dipole moment:	0 -> 17		5.714776e-03	-3.897821e-02	1.925711e-02	4.384969e-02		1.452551e-02	-9.907274e-02	4.894671e-02	1.114548e-01
-	Transition dipole moment:	0 -> 18		1.209606e-02	4.428754e-02	5.354545e-01	5.374191e-01		3.074513e-02	1.125677e-01	1.360990e+00	1.365983e+00
-	Transition dipole moment:	0 -> 19		1.830283e-01	3.811787e-01	-6.835621e-02	4.283330e-01		4.652116e-01	9.688599e-01	-1.737442e-01	1.088714e+00
-	Transition dipole moment:	0 -> 20		-4.303971e-01	3.588651e-01	3.919400e-02	5.617491e-01		-1.093960e+00	9.121444e-01	9.962122e-02	1.427824e+00
-	Transition dipole moment:	0 -> 21		1.152535e-02	-1.001048e-02	-3.860169e-03	1.574625e-02		2.929453e-02	-2.544412e-02	-9.811573e-03	4.002299e-02
-	Transition dipole moment:	0 -> 22		-7.585470e-03	4.048028e-03	5.545132e-03	1.023105e-02		-1.928035e-02	1.028906e-02	1.409432e-02	2.600474e-02
-	Transition dipole moment:	0 -> 23		-1.116285e-02	8.645036e-03	9.173401e-05	1.411929e-02		-2.837315e-02	2.197349e-02	2.331646e-04	3.588766e-02
-	Transition dipole moment:	0 -> 24		-5.009801e-03	-3.970406e-04	8.012282e-03	9.457928e-03		-1.273365e-02	-1.009177e-03	2.036519e-02	2.403966e-02
-	Transition dipole moment:	0 -> 25		-2.626744e-03	1.488610e-02	-1.732595e-02	2.299314e-02		-6.676518e-03	3.783670e-02	-4.403819e-02	5.844274e-02
-	Transition dipole moment:	0 -> 26		-1.127249e-03	-1.846622e-03	1.093940e-02	1.115128e-02		-2.865182e-03	-4.693646e-03	2.780518e-02	2.834374e-02
-	Transition dipole moment:	0 -> 27		5.970581e-03	7.993532e-03	-4.440248e-03	1.092063e-02		1.517571e-02	2.031754e-02	-1.128599e-02	2.775748e-02
-	Transition dipole moment:	0 -> 28		2.808636e-01	-2.425193e-01	-3.627442e-02	3.728482e-01		7.138841e-01	-6.164228e-01	-9.220039e-02	9.476859e-01
-	Transition dipole moment:	0 -> 29		1.951803e-02	-1.269985e-02	3.572818e-02	4.264672e-02		4.960990e-02	-3.227981e-02	9.081200e-02	1.083972e-01
-	Transition dipole moment:	0 -> 30		-1.406186e-03	1.684071e-02	-4.273910e-01	4.277249e-01		-3.574168e-03	4.280482e-02	-1.086320e+00	1.087169e+00
-	Transition dipole moment:	0 -> 31		-1.729710e-01	-2.441105e-01	-2.896929e-02	3.005796e-01		-4.396485e-01	-6.204671e-01	-7.363262e-02	7.639974e-01
-	Transition dipole moment:	0 -> 32		-5.046722e-03	3.107298e-02	8.304069e-02	8.880741e-02		-1.282749e-02	7.897965e-02	2.110684e-01	2.257260e-01
-	Transition dipole moment:	0 -> 33		-1.296784e-02	-4.577847e-02	2.493785e-01	2.538769e-01		-3.296096e-02	-1.163573e-01	6.338572e-01	6.452909e-01
-	Transition dipole moment:	0 -> 34		1.003259e-02	2.482521e-02	4.987063e-01	4.994246e-01		2.550030e-02	6.309941e-02	1.267585e+00	1.269411e+00
-	Transition dipole moment:	0 -> 35		3.172793e-02	5.963482e-01	-8.347469e-03	5.972499e-01		8.064437e-02	1.515766e+00	-2.121716e-02	1.518058e+00
-	Transition dipole moment:	0 -> 36		3.818440e-03	-1.520771e-03	-3.655893e-03	5.500799e-03		9.705509e-03	-3.865415e-03	-9.292356e-03	1.398164e-02
-	Transition dipole moment:	0 -> 37		6.750743e-03	1.213542e-03	-1.531028e-03	7.027749e-03		1.715868e-02	3.084517e-03	-3.891487e-03	1.786276e-02
-	Transition dipole moment:	0 -> 38		-1.337268e-03	5.243780e-03	3.600077e-03	6.499697e-03		-3.398998e-03	1.332836e-02	9.150486e-03	1.652059e-02
-	Transition dipole moment:	0 -> 39		-5.557505e-03	5.135041e-03	1.094717e-01	1.097329e-01		-1.412577e-02	1.305197e-02	2.782494e-01	2.789133e-01
-	Transition dipole moment:	0 -> 40		1.719999e-02	-9.193607e-02	2.769257e-03	9.357217e-02		4.371803e-02	-2.336782e-01	7.038751e-03	2.378368e-01
-	Transition dipole moment:	0 -> 41		-1.132600e-01	2.064838e-03	-4.769893e-04	1.132798e-01		-2.878782e-01	5.248295e-03	-1.212386e-03	2.879286e-01
-	Transition dipole moment:	0 -> 42		6.425199e-01	-1.430232e-02	-2.198441e-03	6.426828e-01		1.633123e+00	-3.635289e-02	-5.587880e-03	1.633537e+00
-	Transition dipole moment:	0 -> 43		4.552570e-01	7.383560e-03	4.592370e-03	4.553400e-01		1.157148e+00	1.876714e-02	1.167264e-02	1.157359e+00
-	Transition dipole moment:	0 -> 44		-1.891244e-02	2.687974e-03	1.152148e-01	1.167877e-01		-4.807065e-02	6.832149e-03	2.928470e-01	2.968448e-01
-	Transition dipole moment:	0 -> 45		-6.038713e-02	1.177222e-01	-5.399871e-03	1.324171e-01		-1.534888e-01	2.992201e-01	-1.372511e-02	3.365707e-01
-	Transition dipole moment:	0 -> 46		4.063389e-03	3.923527e-04	-9.607428e-04	4.193816e-03		1.032811e-02	9.972613e-04	-2.441965e-03	1.065962e-02
-	Transition dipole moment:	0 -> 47		-1.189803e-02	-2.660615e-04	1.779447e-04	1.190234e-02		-3.024179e-02	-6.762610e-04	4.522905e-04	3.025274e-02
-	Transition dipole moment:	0 -> 48		7.676692e-01	-3.526626e-03	2.423337e-03	7.676811e-01		1.951221e+00	-8.963790e-03	6.159509e-03	1.951251e+00
-	Transition dipole moment:	0 -> 49		7.197465e-03	6.055348e-03	2.365784e-03	9.698849e-03		1.829414e-02	1.539116e-02	6.013224e-03	2.465202e-02
-
-
-	Elapsed time(omp) for the CIS = 0.143142[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.365142e-01	-2.255295e-01	-4.338831e-02	3.296742e-01		-6.011592e-01	-5.732389e-01	-1.102821e-01	8.379483e-01	2.181763e-02
+	Transition dipole moment:	0 -> 2		-4.854760e-02	-3.173501e-02	-5.181656e-02	7.777491e-02		-1.233957e-01	-8.066236e-02	-1.317046e-01	1.976841e-01	1.341322e-03
+	Transition dipole moment:	0 -> 3		2.734489e-01	2.689363e-01	7.450899e-01	8.380096e-01		6.950380e-01	6.835681e-01	1.893830e+00	2.130008e+00	1.577478e-01
+	Transition dipole moment:	0 -> 4		3.948339e-01	5.775132e-01	-5.642285e-01	8.987598e-01		1.003568e+00	1.467892e+00	-1.434126e+00	2.284420e+00	1.827466e-01
+	Transition dipole moment:	0 -> 5		4.889851e-01	4.178396e-01	9.697336e-02	6.504615e-01		1.242876e+00	1.062042e+00	2.464817e-01	1.653309e+00	9.578602e-02
+	Transition dipole moment:	0 -> 6		3.340559e-01	3.735557e-01	-2.522489e-01	5.610407e-01		8.490855e-01	9.494841e-01	-6.411528e-01	1.426024e+00	7.160551e-02
+	Transition dipole moment:	0 -> 7		6.749275e-02	-3.969261e-01	-6.904546e-01	7.992704e-01		1.715495e-01	-1.008886e+00	-1.754961e+00	2.031543e+00	1.456038e-01
+	Transition dipole moment:	0 -> 8		-1.597689e-01	2.036015e-02	-1.085439e+00	1.097323e+00		-4.060921e-01	5.175035e-02	-2.758911e+00	2.789118e+00	2.748107e-01
+	Transition dipole moment:	0 -> 9		1.402589e+00	-5.981383e-01	-9.648707e-02	1.527853e+00		3.565026e+00	-1.520316e+00	-2.452457e-01	3.883415e+00	5.414844e-01
+	Transition dipole moment:	0 -> 10		5.684813e-02	-5.602372e-03	-9.067243e-02	1.071662e-01		1.444936e-01	-1.423981e-02	-2.304664e-01	2.723893e-01	2.691934e-03
+	Transition dipole moment:	0 -> 11		-1.214954e-01	1.680821e-01	-5.932127e-01	6.284218e-01		-3.088105e-01	4.272221e-01	-1.507797e+00	1.597289e+00	9.354495e-02
+	Transition dipole moment:	0 -> 12		1.790148e-01	1.046971e+00	-4.681290e-03	1.062176e+00		4.550104e-01	2.661136e+00	-1.189866e-02	2.699782e+00	2.697642e-01
+	Transition dipole moment:	0 -> 13		-1.140389e-01	-7.267573e-01	3.494434e-02	7.364795e-01		-2.898580e-01	-1.847233e+00	8.881968e-02	1.871945e+00	1.298547e-01
+	Transition dipole moment:	0 -> 14		5.847274e-03	-2.199368e-02	7.289465e-04	2.276936e-02		1.486229e-02	-5.590236e-02	1.852798e-03	5.787395e-02	1.291604e-04
+	Transition dipole moment:	0 -> 15		-4.703766e-03	-2.027703e-02	1.905581e-02	2.822069e-02		-1.195578e-02	-5.153907e-02	4.843506e-02	7.172985e-02	1.985720e-04
+	Transition dipole moment:	0 -> 16		-3.136346e-03	2.592363e-02	3.133911e-03	2.630005e-02		-7.971799e-03	6.589131e-02	7.965608e-03	6.684807e-02	1.814148e-04
+	Transition dipole moment:	0 -> 17		5.714776e-03	-3.897821e-02	1.925711e-02	4.384969e-02		1.452551e-02	-9.907274e-02	4.894671e-02	1.114548e-01	5.060049e-04
+	Transition dipole moment:	0 -> 18		1.209606e-02	4.428754e-02	5.354545e-01	5.374191e-01		3.074513e-02	1.125677e-01	1.360990e+00	1.365983e+00	7.740730e-02
+	Transition dipole moment:	0 -> 19		1.830283e-01	3.811787e-01	-6.835621e-02	4.283330e-01		4.652116e-01	9.688599e-01	-1.737442e-01	1.088714e+00	4.976566e-02
+	Transition dipole moment:	0 -> 20		-4.303971e-01	3.588651e-01	3.919400e-02	5.617491e-01		-1.093960e+00	9.121444e-01	9.962122e-02	1.427824e+00	8.686604e-02
+	Transition dipole moment:	0 -> 21		1.152535e-02	-1.001048e-02	-3.860169e-03	1.574625e-02		2.929453e-02	-2.544412e-02	-9.811573e-03	4.002299e-02	7.161785e-05
+	Transition dipole moment:	0 -> 22		-7.585470e-03	4.048028e-03	5.545132e-03	1.023105e-02		-1.928035e-02	1.028906e-02	1.409432e-02	2.600474e-02	3.133286e-05
+	Transition dipole moment:	0 -> 23		-1.116285e-02	8.645036e-03	9.173401e-05	1.411929e-02		-2.837315e-02	2.197349e-02	2.331646e-04	3.588766e-02	6.029394e-05
+	Transition dipole moment:	0 -> 24		-5.009801e-03	-3.970406e-04	8.012282e-03	9.457928e-03		-1.273365e-02	-1.009177e-03	2.036519e-02	2.403966e-02	2.739417e-05
+	Transition dipole moment:	0 -> 25		-2.626744e-03	1.488610e-02	-1.732595e-02	2.299314e-02		-6.676518e-03	3.783670e-02	-4.403819e-02	5.844274e-02	1.630408e-04
+	Transition dipole moment:	0 -> 26		-1.127249e-03	-1.846622e-03	1.093940e-02	1.115128e-02		-2.865182e-03	-4.693646e-03	2.780518e-02	2.834374e-02	3.856215e-05
+	Transition dipole moment:	0 -> 27		5.970581e-03	7.993532e-03	-4.440248e-03	1.092063e-02		1.517571e-02	2.031754e-02	-1.128599e-02	2.775748e-02	3.753539e-05
+	Transition dipole moment:	0 -> 28		2.808636e-01	-2.425193e-01	-3.627442e-02	3.728482e-01		7.138841e-01	-6.164228e-01	-9.220039e-02	9.476859e-01	4.464834e-02
+	Transition dipole moment:	0 -> 29		1.951803e-02	-1.269985e-02	3.572818e-02	4.264672e-02		4.960990e-02	-3.227981e-02	9.081200e-02	1.083972e-01	5.883372e-04
+	Transition dipole moment:	0 -> 30		-1.406186e-03	1.684071e-02	-4.273910e-01	4.277249e-01		-3.574168e-03	4.280482e-02	-1.086320e+00	1.087169e+00	5.986339e-02
+	Transition dipole moment:	0 -> 31		-1.729710e-01	-2.441105e-01	-2.896929e-02	3.005796e-01		-4.396485e-01	-6.204671e-01	-7.363262e-02	7.639974e-01	2.977650e-02
+	Transition dipole moment:	0 -> 32		-5.046722e-03	3.107298e-02	8.304069e-02	8.880741e-02		-1.282749e-02	7.897965e-02	2.110684e-01	2.257260e-01	2.775021e-03
+	Transition dipole moment:	0 -> 33		-1.296784e-02	-4.577847e-02	2.493785e-01	2.538769e-01		-3.296096e-02	-1.163573e-01	6.338572e-01	6.452909e-01	2.296426e-02
+	Transition dipole moment:	0 -> 34		1.003259e-02	2.482521e-02	4.987063e-01	4.994246e-01		2.550030e-02	6.309941e-02	1.267585e+00	1.269411e+00	8.910015e-02
+	Transition dipole moment:	0 -> 35		3.172793e-02	5.963482e-01	-8.347469e-03	5.972499e-01		8.064437e-02	1.515766e+00	-2.121716e-02	1.518058e+00	1.288484e-01
+	Transition dipole moment:	0 -> 36		3.818440e-03	-1.520771e-03	-3.655893e-03	5.500799e-03		9.705509e-03	-3.865415e-03	-9.292356e-03	1.398164e-02	1.560862e-05
+	Transition dipole moment:	0 -> 37		6.750743e-03	1.213542e-03	-1.531028e-03	7.027749e-03		1.715868e-02	3.084517e-03	-3.891487e-03	1.786276e-02	2.559465e-05
+	Transition dipole moment:	0 -> 38		-1.337268e-03	5.243780e-03	3.600077e-03	6.499697e-03		-3.398998e-03	1.332836e-02	9.150486e-03	1.652059e-02	2.241655e-05
+	Transition dipole moment:	0 -> 39		-5.557505e-03	5.135041e-03	1.094717e-01	1.097329e-01		-1.412577e-02	1.305197e-02	2.782494e-01	2.789133e-01	6.477236e-03
+	Transition dipole moment:	0 -> 40		1.719999e-02	-9.193607e-02	2.769257e-03	9.357217e-02		4.371803e-02	-2.336782e-01	7.038751e-03	2.378368e-01	4.734415e-03
+	Transition dipole moment:	0 -> 41		-1.132600e-01	2.064838e-03	-4.769893e-04	1.132798e-01		-2.878782e-01	5.248295e-03	-1.212386e-03	2.879286e-01	7.292509e-03
+	Transition dipole moment:	0 -> 42		6.425199e-01	-1.430232e-02	-2.198441e-03	6.426828e-01		1.633123e+00	-3.635289e-02	-5.587880e-03	1.633537e+00	2.362415e-01
+	Transition dipole moment:	0 -> 43		4.552570e-01	7.383560e-03	4.592370e-03	4.553400e-01		1.157148e+00	1.876714e-02	1.167264e-02	1.157359e+00	1.599070e-01
+	Transition dipole moment:	0 -> 44		-1.891244e-02	2.687974e-03	1.152148e-01	1.167877e-01		-4.807065e-02	6.832149e-03	2.928470e-01	2.968448e-01	1.074956e-02
+	Transition dipole moment:	0 -> 45		-6.038713e-02	1.177222e-01	-5.399871e-03	1.324171e-01		-1.534888e-01	2.992201e-01	-1.372511e-02	3.365707e-01	1.387933e-02
+	Transition dipole moment:	0 -> 46		4.063389e-03	3.923527e-04	-9.607428e-04	4.193816e-03		1.032811e-02	9.972613e-04	-2.441965e-03	1.065962e-02	1.417649e-05
+	Transition dipole moment:	0 -> 47		-1.189803e-02	-2.660615e-04	1.779447e-04	1.190234e-02		-3.024179e-02	-6.762610e-04	4.522905e-04	3.025274e-02	1.146944e-04
+	Transition dipole moment:	0 -> 48		7.676692e-01	-3.526626e-03	2.423337e-03	7.676811e-01		1.951221e+00	-8.963790e-03	6.159509e-03	1.951251e+00	4.918603e-01
+	Transition dipole moment:	0 -> 49		7.197465e-03	6.055348e-03	2.365784e-03	9.698849e-03		1.829414e-02	1.539116e-02	6.013224e-03	2.465202e-02	7.929679e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033602[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -1086,13 +1086,13 @@ geometry_end |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.738286e-02	-1.718300e+01
 
-	Elapsed time(omp) for the SCF = 0.091244[s].
+	Elapsed time(omp) for the SCF = 0.004506[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.146057[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027003[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1255,59 +1255,59 @@ geometry_end |
 	Electronic dipole moment:	48	4.916671e-02	-3.609477e-02	-5.093046e-03	6.120569e-02		1.249693e-01	-9.174378e-02	-1.294524e-02	1.555694e-01
 	Electronic dipole moment:	49	-1.122471e-01	-2.880399e-02	-5.288255e-03	1.160045e-01		-2.853038e-01	-7.321246e-02	-1.344141e-02	2.948542e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.371075e-01	-2.253536e-01	-4.334319e-02	3.299740e-01		-6.026672e-01	-5.727919e-01	-1.101674e-01	8.387105e-01
-	Transition dipole moment:	0 -> 2		-4.828874e-02	-3.169802e-02	-5.113921e-02	7.714782e-02		-1.227378e-01	-8.056833e-02	-1.299829e-01	1.960902e-01
-	Transition dipole moment:	0 -> 3		2.721627e-01	2.688909e-01	7.460589e-01	8.384383e-01		6.917688e-01	6.834527e-01	1.896293e+00	2.131098e+00
-	Transition dipole moment:	0 -> 4		3.890871e-01	5.752886e-01	-5.648527e-01	8.952118e-01		9.889608e-01	1.462238e+00	-1.435713e+00	2.275402e+00
-	Transition dipole moment:	0 -> 5		4.903614e-01	4.245854e-01	9.253117e-02	6.552016e-01		1.246375e+00	1.079189e+00	2.351908e-01	1.665357e+00
-	Transition dipole moment:	0 -> 6		3.321920e-01	3.750069e-01	-2.527531e-01	5.611291e-01		8.443481e-01	9.531726e-01	-6.424344e-01	1.426248e+00
-	Transition dipole moment:	0 -> 7		6.887810e-02	-3.951535e-01	-7.001816e-01	8.069355e-01		1.750707e-01	-1.004380e+00	-1.779685e+00	2.051026e+00
-	Transition dipole moment:	0 -> 8		-1.615854e-01	2.208335e-02	-1.078280e+00	1.090543e+00		-4.107093e-01	5.613029e-02	-2.740714e+00	2.771885e+00
-	Transition dipole moment:	0 -> 9		1.403973e+00	-5.969431e-01	-9.631095e-02	1.528646e+00		3.568544e+00	-1.517278e+00	-2.447981e-01	3.885430e+00
-	Transition dipole moment:	0 -> 10		5.707607e-02	-6.053251e-03	-9.058565e-02	1.072384e-01		1.450729e-01	-1.538583e-02	-2.302458e-01	2.725729e-01
-	Transition dipole moment:	0 -> 11		-1.215390e-01	1.684732e-01	-5.940653e-01	6.293397e-01		-3.089215e-01	4.282162e-01	-1.509964e+00	1.599622e+00
-	Transition dipole moment:	0 -> 12		1.784741e-01	1.040110e+00	-4.086835e-03	1.055319e+00		4.536359e-01	2.643696e+00	-1.038770e-02	2.682354e+00
-	Transition dipole moment:	0 -> 13		-1.159544e-01	-7.360878e-01	3.493536e-02	7.459833e-01		-2.947268e-01	-1.870949e+00	8.879686e-02	1.896101e+00
-	Transition dipole moment:	0 -> 14		5.839395e-03	-2.203087e-02	7.281383e-04	2.280325e-02		1.484226e-02	-5.599690e-02	1.850743e-03	5.796008e-02
-	Transition dipole moment:	0 -> 15		-4.691332e-03	-2.022269e-02	1.907470e-02	2.819238e-02		-1.192418e-02	-5.140097e-02	4.848306e-02	7.165789e-02
-	Transition dipole moment:	0 -> 16		-3.126838e-03	2.588194e-02	3.145768e-03	2.625925e-02		-7.947632e-03	6.578535e-02	7.995746e-03	6.674436e-02
-	Transition dipole moment:	0 -> 17		5.711916e-03	-3.891730e-02	1.923822e-02	4.378688e-02		1.451825e-02	-9.891792e-02	4.889869e-02	1.112952e-01
-	Transition dipole moment:	0 -> 18		1.199478e-02	4.425001e-02	5.353468e-01	5.373064e-01		3.048770e-02	1.124723e-01	1.360716e+00	1.365697e+00
-	Transition dipole moment:	0 -> 19		1.825634e-01	3.814476e-01	-6.818810e-02	4.283471e-01		4.640299e-01	9.695432e-01	-1.733169e-01	1.088750e+00
-	Transition dipole moment:	0 -> 20		-4.306892e-01	3.582801e-01	3.920814e-02	5.616005e-01		-1.094703e+00	9.106573e-01	9.965716e-02	1.427446e+00
-	Transition dipole moment:	0 -> 21		1.150101e-02	-9.985226e-03	-3.856874e-03	1.571157e-02		2.923265e-02	-2.537992e-02	-9.803198e-03	3.993483e-02
-	Transition dipole moment:	0 -> 22		-7.581379e-03	4.043681e-03	5.521401e-03	1.021345e-02		-1.926995e-02	1.027801e-02	1.403400e-02	2.596000e-02
-	Transition dipole moment:	0 -> 23		-1.115702e-02	8.629826e-03	8.752693e-05	1.410534e-02		-2.835832e-02	2.193483e-02	2.224713e-04	3.585220e-02
-	Transition dipole moment:	0 -> 24		-5.007656e-03	-4.092838e-04	8.001266e-03	9.447983e-03		-1.272819e-02	-1.040296e-03	2.033719e-02	2.401438e-02
-	Transition dipole moment:	0 -> 25		-2.621365e-03	1.488015e-02	-1.731713e-02	2.298202e-02		-6.662847e-03	3.782157e-02	-4.401576e-02	5.841448e-02
-	Transition dipole moment:	0 -> 26		-1.127386e-03	-1.854382e-03	1.091710e-02	1.113071e-02		-2.865530e-03	-4.713370e-03	2.774849e-02	2.829145e-02
-	Transition dipole moment:	0 -> 27		5.968253e-03	7.971466e-03	-4.434988e-03	1.090108e-02		1.516979e-02	2.026145e-02	-1.127262e-02	2.770777e-02
-	Transition dipole moment:	0 -> 28		2.809050e-01	-2.425093e-01	-3.624038e-02	3.728696e-01		7.139894e-01	-6.163972e-01	-9.211386e-02	9.477401e-01
-	Transition dipole moment:	0 -> 29		1.953785e-02	-1.270498e-02	3.565710e-02	4.259780e-02		4.966026e-02	-3.229284e-02	9.063133e-02	1.082728e-01
-	Transition dipole moment:	0 -> 30		-1.401754e-03	1.682089e-02	-4.274070e-01	4.277402e-01		-3.562903e-03	4.275446e-02	-1.086360e+00	1.087207e+00
-	Transition dipole moment:	0 -> 31		-1.729583e-01	-2.442495e-01	-2.894118e-02	3.006825e-01		-4.396162e-01	-6.208204e-01	-7.356117e-02	7.642589e-01
-	Transition dipole moment:	0 -> 32		-5.045526e-03	3.106492e-02	8.296798e-02	8.873653e-02		-1.282445e-02	7.895918e-02	2.108836e-01	2.255458e-01
-	Transition dipole moment:	0 -> 33		-1.297798e-02	-4.576221e-02	2.483969e-01	2.529103e-01		-3.298674e-02	-1.163160e-01	6.313621e-01	6.428340e-01
-	Transition dipole moment:	0 -> 34		9.996846e-03	2.465913e-02	4.992451e-01	4.999537e-01		2.540945e-02	6.267728e-02	1.268955e+00	1.270756e+00
-	Transition dipole moment:	0 -> 35		3.171014e-02	5.963555e-01	-8.304635e-03	5.972558e-01		8.059915e-02	1.515785e+00	-2.110828e-02	1.518073e+00
-	Transition dipole moment:	0 -> 36		3.813547e-03	-1.519830e-03	-3.648201e-03	5.492030e-03		9.693072e-03	-3.863023e-03	-9.272803e-03	1.395935e-02
-	Transition dipole moment:	0 -> 37		6.741703e-03	1.214486e-03	-1.530652e-03	7.019147e-03		1.713570e-02	3.086915e-03	-3.890531e-03	1.784090e-02
-	Transition dipole moment:	0 -> 38		-1.335724e-03	5.245643e-03	3.600081e-03	6.500885e-03		-3.395072e-03	1.333310e-02	9.150494e-03	1.652361e-02
-	Transition dipole moment:	0 -> 39		-5.550595e-03	5.129405e-03	1.094374e-01	1.096981e-01		-1.410821e-02	1.303765e-02	2.781623e-01	2.788248e-01
-	Transition dipole moment:	0 -> 40		1.715960e-02	-9.191026e-02	2.764970e-03	9.353926e-02		4.361536e-02	-2.336126e-01	7.027854e-03	2.377531e-01
-	Transition dipole moment:	0 -> 41		-1.130944e-01	2.057090e-03	-4.787434e-04	1.131141e-01		-2.874573e-01	5.228603e-03	-1.216845e-03	2.875074e-01
-	Transition dipole moment:	0 -> 42		6.425212e-01	-1.428966e-02	-2.196573e-03	6.426838e-01		1.633126e+00	-3.632069e-02	-5.583133e-03	1.633540e+00
-	Transition dipole moment:	0 -> 43		4.552042e-01	7.389876e-03	4.594167e-03	4.552874e-01		1.157014e+00	1.878320e-02	1.167721e-02	1.157225e+00
-	Transition dipole moment:	0 -> 44		-1.890494e-02	2.680556e-03	1.152119e-01	1.167834e-01		-4.805158e-02	6.813295e-03	2.928396e-01	2.968340e-01
-	Transition dipole moment:	0 -> 45		-6.034601e-02	1.177182e-01	-5.393748e-03	1.323946e-01		-1.533843e-01	2.992100e-01	-1.370954e-02	3.365135e-01
-	Transition dipole moment:	0 -> 46		4.054016e-03	3.906134e-04	-9.642454e-04	4.185379e-03		1.030428e-02	9.928403e-04	-2.450868e-03	1.063817e-02
-	Transition dipole moment:	0 -> 47		-1.186260e-02	-2.678002e-04	1.783285e-04	1.186696e-02		-3.015172e-02	-6.806804e-04	4.532660e-04	3.016281e-02
-	Transition dipole moment:	0 -> 48		7.676622e-01	-3.526475e-03	2.424063e-03	7.676741e-01		1.951203e+00	-8.963408e-03	6.161356e-03	1.951233e+00
-	Transition dipole moment:	0 -> 49		7.170507e-03	6.049792e-03	2.363207e-03	9.674756e-03		1.822562e-02	1.537704e-02	6.006674e-03	2.459078e-02
-
-
-	Elapsed time(omp) for the CIS = 0.184496[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.371075e-01	-2.253536e-01	-4.334319e-02	3.299740e-01		-6.026672e-01	-5.727919e-01	-1.101674e-01	8.387105e-01	2.185608e-02
+	Transition dipole moment:	0 -> 2		-4.828874e-02	-3.169802e-02	-5.113921e-02	7.714782e-02		-1.227378e-01	-8.056833e-02	-1.299829e-01	1.960902e-01	1.319735e-03
+	Transition dipole moment:	0 -> 3		2.721627e-01	2.688909e-01	7.460589e-01	8.384383e-01		6.917688e-01	6.834527e-01	1.896293e+00	2.131098e+00	1.579034e-01
+	Transition dipole moment:	0 -> 4		3.890871e-01	5.752886e-01	-5.648527e-01	8.952118e-01		9.889608e-01	1.462238e+00	-1.435713e+00	2.275402e+00	1.812979e-01
+	Transition dipole moment:	0 -> 5		4.903614e-01	4.245854e-01	9.253117e-02	6.552016e-01		1.246375e+00	1.079189e+00	2.351908e-01	1.665357e+00	9.718326e-02
+	Transition dipole moment:	0 -> 6		3.321920e-01	3.750069e-01	-2.527531e-01	5.611291e-01		8.443481e-01	9.531726e-01	-6.424344e-01	1.426248e+00	7.162525e-02
+	Transition dipole moment:	0 -> 7		6.887810e-02	-3.951535e-01	-7.001816e-01	8.069355e-01		1.750707e-01	-1.004380e+00	-1.779685e+00	2.051026e+00	1.484040e-01
+	Transition dipole moment:	0 -> 8		-1.615854e-01	2.208335e-02	-1.078280e+00	1.090543e+00		-4.107093e-01	5.613029e-02	-2.740714e+00	2.771885e+00	2.714093e-01
+	Transition dipole moment:	0 -> 9		1.403973e+00	-5.969431e-01	-9.631095e-02	1.528646e+00		3.568544e+00	-1.517278e+00	-2.447981e-01	3.885430e+00	5.420496e-01
+	Transition dipole moment:	0 -> 10		5.707607e-02	-6.053251e-03	-9.058565e-02	1.072384e-01		1.450729e-01	-1.538583e-02	-2.302458e-01	2.725729e-01	2.695392e-03
+	Transition dipole moment:	0 -> 11		-1.215390e-01	1.684732e-01	-5.940653e-01	6.293397e-01		-3.089215e-01	4.282162e-01	-1.509964e+00	1.599622e+00	9.381594e-02
+	Transition dipole moment:	0 -> 12		1.784741e-01	1.040110e+00	-4.086835e-03	1.055319e+00		4.536359e-01	2.643696e+00	-1.038770e-02	2.682354e+00	2.662804e-01
+	Transition dipole moment:	0 -> 13		-1.159544e-01	-7.360878e-01	3.493536e-02	7.459833e-01		-2.947268e-01	-1.870949e+00	8.879686e-02	1.896101e+00	1.332203e-01
+	Transition dipole moment:	0 -> 14		5.839395e-03	-2.203087e-02	7.281383e-04	2.280325e-02		1.484226e-02	-5.599690e-02	1.850743e-03	5.796008e-02	1.295441e-04
+	Transition dipole moment:	0 -> 15		-4.691332e-03	-2.022269e-02	1.907470e-02	2.819238e-02		-1.192418e-02	-5.140097e-02	4.848306e-02	7.165789e-02	1.981725e-04
+	Transition dipole moment:	0 -> 16		-3.126838e-03	2.588194e-02	3.145768e-03	2.625925e-02		-7.947632e-03	6.578535e-02	7.995746e-03	6.674436e-02	1.808404e-04
+	Transition dipole moment:	0 -> 17		5.711916e-03	-3.891730e-02	1.923822e-02	4.378688e-02		1.451825e-02	-9.891792e-02	4.889869e-02	1.112952e-01	5.045269e-04
+	Transition dipole moment:	0 -> 18		1.199478e-02	4.425001e-02	5.353468e-01	5.373064e-01		3.048770e-02	1.124723e-01	1.360716e+00	1.365697e+00	7.736999e-02
+	Transition dipole moment:	0 -> 19		1.825634e-01	3.814476e-01	-6.818810e-02	4.283471e-01		4.640299e-01	9.695432e-01	-1.733169e-01	1.088750e+00	4.976651e-02
+	Transition dipole moment:	0 -> 20		-4.306892e-01	3.582801e-01	3.920814e-02	5.616005e-01		-1.094703e+00	9.106573e-01	9.965716e-02	1.427446e+00	8.681692e-02
+	Transition dipole moment:	0 -> 21		1.150101e-02	-9.985226e-03	-3.856874e-03	1.571157e-02		2.923265e-02	-2.537992e-02	-9.803198e-03	3.993483e-02	7.130100e-05
+	Transition dipole moment:	0 -> 22		-7.581379e-03	4.043681e-03	5.521401e-03	1.021345e-02		-1.926995e-02	1.027801e-02	1.403400e-02	2.596000e-02	3.122448e-05
+	Transition dipole moment:	0 -> 23		-1.115702e-02	8.629826e-03	8.752693e-05	1.410534e-02		-2.835832e-02	2.193483e-02	2.224713e-04	3.585220e-02	6.017292e-05
+	Transition dipole moment:	0 -> 24		-5.007656e-03	-4.092838e-04	8.001266e-03	9.447983e-03		-1.272819e-02	-1.040296e-03	2.033719e-02	2.401438e-02	2.733512e-05
+	Transition dipole moment:	0 -> 25		-2.621365e-03	1.488015e-02	-1.731713e-02	2.298202e-02		-6.662847e-03	3.782157e-02	-4.401576e-02	5.841448e-02	1.628722e-04
+	Transition dipole moment:	0 -> 26		-1.127386e-03	-1.854382e-03	1.091710e-02	1.113071e-02		-2.865530e-03	-4.713370e-03	2.774849e-02	2.829145e-02	3.841737e-05
+	Transition dipole moment:	0 -> 27		5.968253e-03	7.971466e-03	-4.434988e-03	1.090108e-02		1.516979e-02	2.026145e-02	-1.127262e-02	2.770777e-02	3.739826e-05
+	Transition dipole moment:	0 -> 28		2.809050e-01	-2.425093e-01	-3.624038e-02	3.728696e-01		7.139894e-01	-6.163972e-01	-9.211386e-02	9.477401e-01	4.465144e-02
+	Transition dipole moment:	0 -> 29		1.953785e-02	-1.270498e-02	3.565710e-02	4.259780e-02		4.966026e-02	-3.229284e-02	9.063133e-02	1.082728e-01	5.869548e-04
+	Transition dipole moment:	0 -> 30		-1.401754e-03	1.682089e-02	-4.274070e-01	4.277402e-01		-3.562903e-03	4.275446e-02	-1.086360e+00	1.087207e+00	5.986430e-02
+	Transition dipole moment:	0 -> 31		-1.729583e-01	-2.442495e-01	-2.894118e-02	3.006825e-01		-4.396162e-01	-6.208204e-01	-7.356117e-02	7.642589e-01	2.979499e-02
+	Transition dipole moment:	0 -> 32		-5.045526e-03	3.106492e-02	8.296798e-02	8.873653e-02		-1.282445e-02	7.895918e-02	2.108836e-01	2.255458e-01	2.770415e-03
+	Transition dipole moment:	0 -> 33		-1.297798e-02	-4.576221e-02	2.483969e-01	2.529103e-01		-3.298674e-02	-1.163160e-01	6.313621e-01	6.428340e-01	2.278808e-02
+	Transition dipole moment:	0 -> 34		9.996846e-03	2.465913e-02	4.992451e-01	4.999537e-01		2.540945e-02	6.267728e-02	1.268955e+00	1.270756e+00	8.928329e-02
+	Transition dipole moment:	0 -> 35		3.171014e-02	5.963555e-01	-8.304635e-03	5.972558e-01		8.059915e-02	1.515785e+00	-2.110828e-02	1.518073e+00	1.288417e-01
+	Transition dipole moment:	0 -> 36		3.813547e-03	-1.519830e-03	-3.648201e-03	5.492030e-03		9.693072e-03	-3.863023e-03	-9.272803e-03	1.395935e-02	1.555793e-05
+	Transition dipole moment:	0 -> 37		6.741703e-03	1.214486e-03	-1.530652e-03	7.019147e-03		1.713570e-02	3.086915e-03	-3.890531e-03	1.784090e-02	2.553034e-05
+	Transition dipole moment:	0 -> 38		-1.335724e-03	5.245643e-03	3.600081e-03	6.500885e-03		-3.395072e-03	1.333310e-02	9.150494e-03	1.652361e-02	2.242390e-05
+	Transition dipole moment:	0 -> 39		-5.550595e-03	5.129405e-03	1.094374e-01	1.096981e-01		-1.410821e-02	1.303765e-02	2.781623e-01	2.788248e-01	6.472790e-03
+	Transition dipole moment:	0 -> 40		1.715960e-02	-9.191026e-02	2.764970e-03	9.353926e-02		4.361536e-02	-2.336126e-01	7.027854e-03	2.377531e-01	4.730821e-03
+	Transition dipole moment:	0 -> 41		-1.130944e-01	2.057090e-03	-4.787434e-04	1.131141e-01		-2.874573e-01	5.228603e-03	-1.216845e-03	2.875074e-01	7.270754e-03
+	Transition dipole moment:	0 -> 42		6.425212e-01	-1.428966e-02	-2.196573e-03	6.426838e-01		1.633126e+00	-3.632069e-02	-5.583133e-03	1.633540e+00	2.362281e-01
+	Transition dipole moment:	0 -> 43		4.552042e-01	7.389876e-03	4.594167e-03	4.552874e-01		1.157014e+00	1.878320e-02	1.167721e-02	1.157225e+00	1.598656e-01
+	Transition dipole moment:	0 -> 44		-1.890494e-02	2.680556e-03	1.152119e-01	1.167834e-01		-4.805158e-02	6.813295e-03	2.928396e-01	2.968340e-01	1.074833e-02
+	Transition dipole moment:	0 -> 45		-6.034601e-02	1.177182e-01	-5.393748e-03	1.323946e-01		-1.533843e-01	2.992100e-01	-1.370954e-02	3.365135e-01	1.387398e-02
+	Transition dipole moment:	0 -> 46		4.054016e-03	3.906134e-04	-9.642454e-04	4.185379e-03		1.030428e-02	9.928403e-04	-2.450868e-03	1.063817e-02	1.411898e-05
+	Transition dipole moment:	0 -> 47		-1.186260e-02	-2.678002e-04	1.783285e-04	1.186696e-02		-3.015172e-02	-6.806804e-04	4.532660e-04	3.016281e-02	1.140090e-04
+	Transition dipole moment:	0 -> 48		7.676622e-01	-3.526475e-03	2.424063e-03	7.676741e-01		1.951203e+00	-8.963408e-03	6.161356e-03	1.951233e+00	4.918290e-01
+	Transition dipole moment:	0 -> 49		7.170507e-03	6.049792e-03	2.363207e-03	9.674756e-03		1.822562e-02	1.537704e-02	6.006674e-03	2.459078e-02	7.889988e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033421[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -1318,7 +1318,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.225095e+01	-3.333681e+02
 		Total:            	-1.225091e+01	-3.333668e+02
-		Error:            	2.198940e-07	5.983667e-06
+		Error:            	2.198940e-07	5.983668e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	5.065673e-05	3.777851e-02	-1.777569e-06		2.680639e-05	1.999153e-02	-9.406488e-07
@@ -1407,13 +1407,13 @@ geometry_end |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.739430e-02	-1.719018e+01
 
-	Elapsed time(omp) for the SCF = 0.062775[s].
+	Elapsed time(omp) for the SCF = 0.004729[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.097151[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027016[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1576,59 +1576,59 @@ geometry_end |
 	Electronic dipole moment:	48	4.906049e-02	-3.603479e-02	-5.066553e-03	6.108279e-02		1.246993e-01	-9.159132e-02	-1.287790e-02	1.552570e-01
 	Electronic dipole moment:	49	-1.118928e-01	-2.879386e-02	-5.267233e-03	1.156583e-01		-2.844033e-01	-7.318670e-02	-1.338797e-02	2.939741e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.379397e-01	-2.251065e-01	-4.327979e-02	3.303958e-01		-6.047825e-01	-5.721638e-01	-1.100063e-01	8.397825e-01
-	Transition dipole moment:	0 -> 2		-4.792573e-02	-3.164590e-02	-5.018203e-02	7.626647e-02		-1.218151e-01	-8.043586e-02	-1.275500e-01	1.938501e-01
-	Transition dipole moment:	0 -> 3		2.703727e-01	2.688357e-01	7.474258e-01	8.390586e-01		6.872190e-01	6.833123e-01	1.899767e+00	2.132675e+00
-	Transition dipole moment:	0 -> 4		3.813571e-01	5.723360e-01	-5.656245e-01	8.904678e-01		9.693133e-01	1.454733e+00	-1.437674e+00	2.263344e+00
-	Transition dipole moment:	0 -> 5		4.919363e-01	4.336684e-01	8.665527e-02	6.614974e-01		1.250378e+00	1.102275e+00	2.202558e-01	1.681359e+00
-	Transition dipole moment:	0 -> 6		3.295167e-01	3.769977e-01	-2.534836e-01	5.612151e-01		8.375481e-01	9.582327e-01	-6.442912e-01	1.426467e+00
-	Transition dipole moment:	0 -> 7		7.065810e-02	-3.926028e-01	-7.143600e-01	8.181930e-01		1.795950e-01	-9.978971e-01	-1.815722e+00	2.079640e+00
-	Transition dipole moment:	0 -> 8		-1.642330e-01	2.465359e-02	-1.067622e+00	1.080462e+00		-4.174388e-01	6.266318e-02	-2.713625e+00	2.746260e+00
-	Transition dipole moment:	0 -> 9		1.405898e+00	-5.952652e-01	-9.606840e-02	1.529745e+00		3.573437e+00	-1.513013e+00	-2.441816e-01	3.888224e+00
-	Transition dipole moment:	0 -> 10		5.740259e-02	-6.685162e-03	-9.046582e-02	1.073490e-01		1.459029e-01	-1.699199e-02	-2.299412e-01	2.728541e-01
-	Transition dipole moment:	0 -> 11		-1.216003e-01	1.690182e-01	-5.952735e-01	6.306380e-01		-3.090771e-01	4.296016e-01	-1.513035e+00	1.602922e+00
-	Transition dipole moment:	0 -> 12		1.776387e-01	1.030082e+00	-3.239112e-03	1.045291e+00		4.515127e-01	2.618207e+00	-8.233004e-03	2.656866e+00
-	Transition dipole moment:	0 -> 13		-1.187025e-01	-7.494347e-01	3.491151e-02	7.595798e-01		-3.017117e-01	-1.904873e+00	8.873622e-02	1.930660e+00
-	Transition dipole moment:	0 -> 14		5.828535e-03	-2.208218e-02	7.262602e-04	2.284999e-02		1.481466e-02	-5.612731e-02	1.845970e-03	5.807888e-02
-	Transition dipole moment:	0 -> 15		-4.673116e-03	-2.014608e-02	1.910161e-02	2.815269e-02		-1.187788e-02	-5.120624e-02	4.855147e-02	7.155702e-02
-	Transition dipole moment:	0 -> 16		-3.113440e-03	2.582401e-02	3.162352e-03	2.620255e-02		-7.913576e-03	6.563810e-02	8.037898e-03	6.660024e-02
-	Transition dipole moment:	0 -> 17		5.708331e-03	-3.883192e-02	1.921189e-02	4.369897e-02		1.450913e-02	-9.870092e-02	4.883177e-02	1.110717e-01
-	Transition dipole moment:	0 -> 18		1.185278e-02	4.419729e-02	5.351939e-01	5.371465e-01		3.012677e-02	1.123383e-01	1.360327e+00	1.365290e+00
-	Transition dipole moment:	0 -> 19		1.819073e-01	3.818245e-01	-6.795164e-02	4.283663e-01		4.623624e-01	9.705013e-01	-1.727159e-01	1.088799e+00
-	Transition dipole moment:	0 -> 20		-4.311008e-01	3.574532e-01	3.922802e-02	5.613907e-01		-1.095749e+00	9.085556e-01	9.970770e-02	1.426913e+00
-	Transition dipole moment:	0 -> 21		1.146698e-02	-9.949932e-03	-3.852274e-03	1.566310e-02		2.914616e-02	-2.529021e-02	-9.791505e-03	3.981164e-02
-	Transition dipole moment:	0 -> 22		-7.575889e-03	4.037416e-03	5.487741e-03	1.018873e-02		-1.925599e-02	1.026209e-02	1.394845e-02	2.589716e-02
-	Transition dipole moment:	0 -> 23		-1.114946e-02	8.608762e-03	8.139171e-05	1.408644e-02		-2.833910e-02	2.188130e-02	2.068771e-04	3.580417e-02
-	Transition dipole moment:	0 -> 24		-5.004947e-03	-4.260682e-04	7.985970e-03	9.434338e-03		-1.272131e-02	-1.082958e-03	2.029831e-02	2.397970e-02
-	Transition dipole moment:	0 -> 25		-2.613846e-03	1.487175e-02	-1.730440e-02	2.296614e-02		-6.643736e-03	3.780022e-02	-4.398342e-02	5.837411e-02
-	Transition dipole moment:	0 -> 26		-1.127536e-03	-1.865173e-03	1.088599e-02	1.110203e-02		-2.865912e-03	-4.740798e-03	2.766944e-02	2.821855e-02
-	Transition dipole moment:	0 -> 27		5.965073e-03	7.940591e-03	-4.427535e-03	1.087374e-02		1.516171e-02	2.018297e-02	-1.125367e-02	2.763829e-02
-	Transition dipole moment:	0 -> 28		2.809672e-01	-2.424956e-01	-3.619274e-02	3.729030e-01		7.141477e-01	-6.163625e-01	-9.199279e-02	9.478250e-01
-	Transition dipole moment:	0 -> 29		1.956630e-02	-1.271252e-02	3.555691e-02	4.252930e-02		4.973257e-02	-3.231200e-02	9.037666e-02	1.080987e-01
-	Transition dipole moment:	0 -> 30		-1.395701e-03	1.679301e-02	-4.274290e-01	4.277611e-01		-3.547519e-03	4.268357e-02	-1.086416e+00	1.087260e+00
-	Transition dipole moment:	0 -> 31		-1.729437e-01	-2.444435e-01	-2.890147e-02	3.008279e-01		-4.395790e-01	-6.213135e-01	-7.346022e-02	7.646284e-01
-	Transition dipole moment:	0 -> 32		-5.043981e-03	3.105344e-02	8.286428e-02	8.863547e-02		-1.282052e-02	7.892998e-02	2.106200e-01	2.252889e-01
-	Transition dipole moment:	0 -> 33		-1.299258e-02	-4.573886e-02	2.470157e-01	2.515505e-01		-3.302384e-02	-1.162566e-01	6.278515e-01	6.393776e-01
-	Transition dipole moment:	0 -> 34		9.946985e-03	2.442636e-02	4.999983e-01	5.006934e-01		2.528272e-02	6.208562e-02	1.270869e+00	1.272636e+00
-	Transition dipole moment:	0 -> 35		3.168590e-02	5.963650e-01	-8.244434e-03	5.972631e-01		8.053754e-02	1.515809e+00	-2.095527e-02	1.518092e+00
-	Transition dipole moment:	0 -> 36		3.806933e-03	-1.518522e-03	-3.637472e-03	5.479950e-03		9.676260e-03	-3.859700e-03	-9.245534e-03	1.392865e-02
-	Transition dipole moment:	0 -> 37		6.729385e-03	1.215715e-03	-1.530164e-03	7.007423e-03		1.710439e-02	3.090041e-03	-3.889289e-03	1.781110e-02
-	Transition dipole moment:	0 -> 38		-1.333550e-03	5.248035e-03	3.599962e-03	6.502304e-03		-3.389546e-03	1.333918e-02	9.150193e-03	1.652721e-02
-	Transition dipole moment:	0 -> 39		-5.540945e-03	5.121564e-03	1.093910e-01	1.096509e-01		-1.408368e-02	1.301772e-02	2.780443e-01	2.787050e-01
-	Transition dipole moment:	0 -> 40		1.710294e-02	-9.187594e-02	2.759070e-03	9.349498e-02		4.347134e-02	-2.335254e-01	7.012859e-03	2.376406e-01
-	Transition dipole moment:	0 -> 41		-1.128584e-01	2.045521e-03	-4.813843e-04	1.128779e-01		-2.868574e-01	5.199197e-03	-1.223557e-03	2.869071e-01
-	Transition dipole moment:	0 -> 42		6.425186e-01	-1.427095e-02	-2.193906e-03	6.426808e-01		1.633120e+00	-3.627315e-02	-5.576355e-03	1.633532e+00
-	Transition dipole moment:	0 -> 43		4.551295e-01	7.398945e-03	4.596752e-03	4.552128e-01		1.156824e+00	1.880624e-02	1.168378e-02	1.157036e+00
-	Transition dipole moment:	0 -> 44		-1.889446e-02	2.670130e-03	1.152076e-01	1.167772e-01		-4.802495e-02	6.786794e-03	2.928285e-01	2.968181e-01
-	Transition dipole moment:	0 -> 45		-6.028830e-02	1.177124e-01	-5.385140e-03	1.323627e-01		-1.532376e-01	2.991950e-01	-1.368766e-02	3.364324e-01
-	Transition dipole moment:	0 -> 46		4.040967e-03	3.881576e-04	-9.691928e-04	4.173657e-03		1.027112e-02	9.865984e-04	-2.463443e-03	1.060838e-02
-	Transition dipole moment:	0 -> 47		-1.181314e-02	-2.703026e-04	1.788946e-04	1.181758e-02		-3.002600e-02	-6.870408e-04	4.547048e-04	3.003730e-02
-	Transition dipole moment:	0 -> 48		7.676519e-01	-3.525617e-03	2.425129e-03	7.676639e-01		1.951177e+00	-8.961227e-03	6.164065e-03	1.951207e+00
-	Transition dipole moment:	0 -> 49		7.133059e-03	6.041911e-03	2.359589e-03	9.641207e-03		1.813043e-02	1.535701e-02	5.997479e-03	2.450551e-02
-
-
-	Elapsed time(omp) for the CIS = 0.123303[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.379397e-01	-2.251065e-01	-4.327979e-02	3.303958e-01		-6.047825e-01	-5.721638e-01	-1.100063e-01	8.397825e-01	2.191022e-02
+	Transition dipole moment:	0 -> 2		-4.792573e-02	-3.164590e-02	-5.018203e-02	7.626647e-02		-1.218151e-01	-8.043586e-02	-1.275500e-01	1.938501e-01	1.289691e-03
+	Transition dipole moment:	0 -> 3		2.703727e-01	2.688357e-01	7.474258e-01	8.390586e-01		6.872190e-01	6.833123e-01	1.899767e+00	2.132675e+00	1.581290e-01
+	Transition dipole moment:	0 -> 4		3.813571e-01	5.723360e-01	-5.656245e-01	8.904678e-01		9.693133e-01	1.454733e+00	-1.437674e+00	2.263344e+00	1.793692e-01
+	Transition dipole moment:	0 -> 5		4.919363e-01	4.336684e-01	8.665527e-02	6.614974e-01		1.250378e+00	1.102275e+00	2.202558e-01	1.681359e+00	9.905433e-02
+	Transition dipole moment:	0 -> 6		3.295167e-01	3.769977e-01	-2.534836e-01	5.612151e-01		8.375481e-01	9.582327e-01	-6.442912e-01	1.426467e+00	7.164327e-02
+	Transition dipole moment:	0 -> 7		7.065810e-02	-3.926028e-01	-7.143600e-01	8.181930e-01		1.795950e-01	-9.978971e-01	-1.815722e+00	2.079640e+00	1.525652e-01
+	Transition dipole moment:	0 -> 8		-1.642330e-01	2.465359e-02	-1.067622e+00	1.080462e+00		-4.174388e-01	6.266318e-02	-2.713625e+00	2.746260e+00	2.663926e-01
+	Transition dipole moment:	0 -> 9		1.405898e+00	-5.952652e-01	-9.606840e-02	1.529745e+00		3.573437e+00	-1.513013e+00	-2.441816e-01	3.888224e+00	5.428338e-01
+	Transition dipole moment:	0 -> 10		5.740259e-02	-6.685162e-03	-9.046582e-02	1.073490e-01		1.459029e-01	-1.699199e-02	-2.299412e-01	2.728541e-01	2.700712e-03
+	Transition dipole moment:	0 -> 11		-1.216003e-01	1.690182e-01	-5.952735e-01	6.306380e-01		-3.090771e-01	4.296016e-01	-1.513035e+00	1.602922e+00	9.419991e-02
+	Transition dipole moment:	0 -> 12		1.776387e-01	1.030082e+00	-3.239112e-03	1.045291e+00		4.515127e-01	2.618207e+00	-8.233004e-03	2.656866e+00	2.612270e-01
+	Transition dipole moment:	0 -> 13		-1.187025e-01	-7.494347e-01	3.491151e-02	7.595798e-01		-3.017117e-01	-1.904873e+00	8.873622e-02	1.930660e+00	1.381100e-01
+	Transition dipole moment:	0 -> 14		5.828535e-03	-2.208218e-02	7.262602e-04	2.284999e-02		1.481466e-02	-5.612731e-02	1.845970e-03	5.807888e-02	1.300743e-04
+	Transition dipole moment:	0 -> 15		-4.673116e-03	-2.014608e-02	1.910161e-02	2.815269e-02		-1.187788e-02	-5.120624e-02	4.855147e-02	7.155702e-02	1.976132e-04
+	Transition dipole moment:	0 -> 16		-3.113440e-03	2.582401e-02	3.162352e-03	2.620255e-02		-7.913576e-03	6.563810e-02	8.037898e-03	6.660024e-02	1.800436e-04
+	Transition dipole moment:	0 -> 17		5.708331e-03	-3.883192e-02	1.921189e-02	4.369897e-02		1.450913e-02	-9.870092e-02	4.883177e-02	1.110717e-01	5.024618e-04
+	Transition dipole moment:	0 -> 18		1.185278e-02	4.419729e-02	5.351939e-01	5.371465e-01		3.012677e-02	1.123383e-01	1.360327e+00	1.365290e+00	7.731714e-02
+	Transition dipole moment:	0 -> 19		1.819073e-01	3.818245e-01	-6.795164e-02	4.283663e-01		4.623624e-01	9.705013e-01	-1.727159e-01	1.088799e+00	4.976753e-02
+	Transition dipole moment:	0 -> 20		-4.311008e-01	3.574532e-01	3.922802e-02	5.613907e-01		-1.095749e+00	9.085556e-01	9.970770e-02	1.426913e+00	8.674762e-02
+	Transition dipole moment:	0 -> 21		1.146698e-02	-9.949932e-03	-3.852274e-03	1.566310e-02		2.914616e-02	-2.529021e-02	-9.791505e-03	3.981164e-02	7.085944e-05
+	Transition dipole moment:	0 -> 22		-7.575889e-03	4.037416e-03	5.487741e-03	1.018873e-02		-1.925599e-02	1.026209e-02	1.394845e-02	2.589716e-02	3.107257e-05
+	Transition dipole moment:	0 -> 23		-1.114946e-02	8.608762e-03	8.139171e-05	1.408644e-02		-2.833910e-02	2.188130e-02	2.068771e-04	3.580417e-02	6.000910e-05
+	Transition dipole moment:	0 -> 24		-5.004947e-03	-4.260682e-04	7.985970e-03	9.434338e-03		-1.272131e-02	-1.082958e-03	2.029831e-02	2.397970e-02	2.725415e-05
+	Transition dipole moment:	0 -> 25		-2.613846e-03	1.487175e-02	-1.730440e-02	2.296614e-02		-6.643736e-03	3.780022e-02	-4.398342e-02	5.837411e-02	1.626316e-04
+	Transition dipole moment:	0 -> 26		-1.127536e-03	-1.865173e-03	1.088599e-02	1.110203e-02		-2.865912e-03	-4.740798e-03	2.766944e-02	2.821855e-02	3.821596e-05
+	Transition dipole moment:	0 -> 27		5.965073e-03	7.940591e-03	-4.427535e-03	1.087374e-02		1.516171e-02	2.018297e-02	-1.125367e-02	2.763829e-02	3.720698e-05
+	Transition dipole moment:	0 -> 28		2.809672e-01	-2.424956e-01	-3.619274e-02	3.729030e-01		7.141477e-01	-6.163625e-01	-9.199279e-02	9.478250e-01	4.465663e-02
+	Transition dipole moment:	0 -> 29		1.956630e-02	-1.271252e-02	3.555691e-02	4.252930e-02		4.973257e-02	-3.231200e-02	9.037666e-02	1.080987e-01	5.850221e-04
+	Transition dipole moment:	0 -> 30		-1.395701e-03	1.679301e-02	-4.274290e-01	4.277611e-01		-3.547519e-03	4.268357e-02	-1.086416e+00	1.087260e+00	5.986546e-02
+	Transition dipole moment:	0 -> 31		-1.729437e-01	-2.444435e-01	-2.890147e-02	3.008279e-01		-4.395790e-01	-6.213135e-01	-7.346022e-02	7.646284e-01	2.982116e-02
+	Transition dipole moment:	0 -> 32		-5.043981e-03	3.105344e-02	8.286428e-02	8.863547e-02		-1.282052e-02	7.892998e-02	2.106200e-01	2.252889e-01	2.763860e-03
+	Transition dipole moment:	0 -> 33		-1.299258e-02	-4.573886e-02	2.470157e-01	2.515505e-01		-3.302384e-02	-1.162566e-01	6.278515e-01	6.393776e-01	2.254141e-02
+	Transition dipole moment:	0 -> 34		9.946985e-03	2.442636e-02	4.999983e-01	5.006934e-01		2.528272e-02	6.208562e-02	1.270869e+00	1.272636e+00	8.953961e-02
+	Transition dipole moment:	0 -> 35		3.168590e-02	5.963650e-01	-8.244434e-03	5.972631e-01		8.053754e-02	1.515809e+00	-2.095527e-02	1.518092e+00	1.288320e-01
+	Transition dipole moment:	0 -> 36		3.806933e-03	-1.518522e-03	-3.637472e-03	5.479950e-03		9.676260e-03	-3.859700e-03	-9.245534e-03	1.392865e-02	1.548820e-05
+	Transition dipole moment:	0 -> 37		6.729385e-03	1.215715e-03	-1.530164e-03	7.007423e-03		1.710439e-02	3.090041e-03	-3.889289e-03	1.781110e-02	2.544275e-05
+	Transition dipole moment:	0 -> 38		-1.333550e-03	5.248035e-03	3.599962e-03	6.502304e-03		-3.389546e-03	1.333918e-02	9.150193e-03	1.652721e-02	2.243251e-05
+	Transition dipole moment:	0 -> 39		-5.540945e-03	5.121564e-03	1.093910e-01	1.096509e-01		-1.408368e-02	1.301772e-02	2.780443e-01	2.787050e-01	6.466751e-03
+	Transition dipole moment:	0 -> 40		1.710294e-02	-9.187594e-02	2.759070e-03	9.349498e-02		4.347134e-02	-2.335254e-01	7.012859e-03	2.376406e-01	4.725974e-03
+	Transition dipole moment:	0 -> 41		-1.128584e-01	2.045521e-03	-4.813843e-04	1.128779e-01		-2.868574e-01	5.199197e-03	-1.223557e-03	2.869071e-01	7.239819e-03
+	Transition dipole moment:	0 -> 42		6.425186e-01	-1.427095e-02	-2.193906e-03	6.426808e-01		1.633120e+00	-3.627315e-02	-5.576355e-03	1.633532e+00	2.362060e-01
+	Transition dipole moment:	0 -> 43		4.551295e-01	7.398945e-03	4.596752e-03	4.552128e-01		1.156824e+00	1.880624e-02	1.168378e-02	1.157036e+00	1.598071e-01
+	Transition dipole moment:	0 -> 44		-1.889446e-02	2.670130e-03	1.152076e-01	1.167772e-01		-4.802495e-02	6.786794e-03	2.928285e-01	2.968181e-01	1.074655e-02
+	Transition dipole moment:	0 -> 45		-6.028830e-02	1.177124e-01	-5.385140e-03	1.323627e-01		-1.532376e-01	2.991950e-01	-1.368766e-02	3.364324e-01	1.386642e-02
+	Transition dipole moment:	0 -> 46		4.040967e-03	3.881576e-04	-9.691928e-04	4.173657e-03		1.027112e-02	9.865984e-04	-2.463443e-03	1.060838e-02	1.403929e-05
+	Transition dipole moment:	0 -> 47		-1.181314e-02	-2.703026e-04	1.788946e-04	1.181758e-02		-3.002600e-02	-6.870408e-04	4.547048e-04	3.003730e-02	1.130559e-04
+	Transition dipole moment:	0 -> 48		7.676519e-01	-3.525617e-03	2.425129e-03	7.676639e-01		1.951177e+00	-8.961227e-03	6.164065e-03	1.951207e+00	4.917848e-01
+	Transition dipole moment:	0 -> 49		7.133059e-03	6.041911e-03	2.359589e-03	9.641207e-03		1.813043e-02	1.535701e-02	5.997479e-03	2.450551e-02	7.834888e-05
+
+
+	Elapsed time(omp) for the CIS = 0.034090[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -1728,13 +1728,13 @@ geometry_end |
 				|  [a.u.]  |  [Kcal/mol]  | 
 	Heats of formation:	-2.740883e-02	-1.719930e+01
 
-	Elapsed time(omp) for the SCF = 0.046751[s].
+	Elapsed time(omp) for the SCF = 0.004709[s].
 **********  DONE: MNDO-SCF  **********
 
 
 **********  START: MNDO-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.078463[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027068[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1897,59 +1897,59 @@ geometry_end |
 	Electronic dipole moment:	48	4.892467e-02	-3.595762e-02	-5.032470e-03	6.092536e-02		1.243541e-01	-9.139518e-02	-1.279127e-02	1.548569e-01
 	Electronic dipole moment:	49	-1.114380e-01	-2.878045e-02	-5.240149e-03	1.152138e-01		-2.832473e-01	-7.315262e-02	-1.331913e-02	2.928442e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-2.390051e-01	-2.247895e-01	-4.319847e-02	3.309378e-01		-6.074905e-01	-5.713580e-01	-1.097996e-01	8.411603e-01
-	Transition dipole moment:	0 -> 2		-4.746319e-02	-3.157918e-02	-4.895199e-02	7.514184e-02		-1.206394e-01	-8.026629e-02	-1.244236e-01	1.909915e-01
-	Transition dipole moment:	0 -> 3		2.681048e-01	2.687739e-01	7.491668e-01	8.398634e-01		6.814547e-01	6.831552e-01	1.904192e+00	2.134720e+00
-	Transition dipole moment:	0 -> 4		3.719799e-01	5.688046e-01	-5.664621e-01	8.847525e-01		9.454788e-01	1.445757e+00	-1.439803e+00	2.248817e+00
-	Transition dipole moment:	0 -> 5		4.934241e-01	4.447085e-01	7.969049e-02	6.690169e-01		1.254159e+00	1.130337e+00	2.025531e-01	1.700472e+00
-	Transition dipole moment:	0 -> 6		3.260185e-01	3.794562e-01	-2.545022e-01	5.612900e-01		8.286567e-01	9.644818e-01	-6.468802e-01	1.426657e+00
-	Transition dipole moment:	0 -> 7		7.260175e-02	-3.892782e-01	-7.333183e-01	8.334052e-01		1.845353e-01	-9.894467e-01	-1.863909e+00	2.118305e+00
-	Transition dipole moment:	0 -> 8		-1.677634e-01	2.819740e-02	-1.052957e+00	1.066611e+00		-4.264121e-01	7.167066e-02	-2.676351e+00	2.711055e+00
-	Transition dipole moment:	0 -> 9		1.408332e+00	-5.931353e-01	-9.576162e-02	1.531136e+00		3.579623e+00	-1.507600e+00	-2.434018e-01	3.891761e+00
-	Transition dipole moment:	0 -> 10		5.782700e-02	-7.495032e-03	-9.031555e-02	1.075037e-01		1.469816e-01	-1.905047e-02	-2.295593e-01	2.732471e-01
-	Transition dipole moment:	0 -> 11		-1.216808e-01	1.697229e-01	-5.968088e-01	6.322917e-01		-3.092818e-01	4.313927e-01	-1.516937e+00	1.607126e+00
-	Transition dipole moment:	0 -> 12		1.764712e-01	1.016696e+00	-2.137995e-03	1.031900e+00		4.485452e-01	2.584185e+00	-5.434242e-03	2.622829e+00
-	Transition dipole moment:	0 -> 13		-1.222904e-01	-7.667089e-01	3.485863e-02	7.771825e-01		-3.108313e-01	-1.948780e+00	8.860181e-02	1.975401e+00
-	Transition dipole moment:	0 -> 14		5.814648e-03	-2.214825e-02	7.255896e-04	2.291030e-02		1.477936e-02	-5.629526e-02	1.844265e-03	5.823218e-02
-	Transition dipole moment:	0 -> 15		-4.650216e-03	-2.004766e-02	1.913576e-02	2.810179e-02		-1.181967e-02	-5.095608e-02	4.863825e-02	7.142763e-02
-	Transition dipole moment:	0 -> 16		-3.096296e-03	2.574984e-02	3.183575e-03	2.612999e-02		-7.870002e-03	6.544957e-02	8.091843e-03	6.641582e-02
-	Transition dipole moment:	0 -> 17		5.703295e-03	-3.872248e-02	1.917791e-02	4.358613e-02		1.449633e-02	-9.842275e-02	4.874539e-02	1.107849e-01
-	Transition dipole moment:	0 -> 18		1.167185e-02	4.413033e-02	5.349975e-01	5.369414e-01		2.966688e-02	1.121681e-01	1.359828e+00	1.364769e+00
-	Transition dipole moment:	0 -> 19		1.810695e-01	3.823019e-01	-6.765116e-02	4.283895e-01		4.602329e-01	9.717147e-01	-1.719521e-01	1.088858e+00
-	Transition dipole moment:	0 -> 20		-4.316241e-01	3.563987e-01	3.925278e-02	5.611240e-01		-1.097079e+00	9.058753e-01	9.977063e-02	1.426235e+00
-	Transition dipole moment:	0 -> 21		1.142331e-02	-9.904764e-03	-3.846354e-03	1.560099e-02		2.903516e-02	-2.517540e-02	-9.776458e-03	3.965376e-02
-	Transition dipole moment:	0 -> 22		-7.568680e-03	4.029531e-03	5.444870e-03	1.015720e-02		-1.923767e-02	1.024205e-02	1.383948e-02	2.581703e-02
-	Transition dipole moment:	0 -> 23		-1.113935e-02	8.581641e-03	7.365853e-05	1.406183e-02		-2.831341e-02	2.181236e-02	1.872213e-04	3.574162e-02
-	Transition dipole moment:	0 -> 24		-5.001509e-03	-4.478323e-04	7.966281e-03	9.416861e-03		-1.271257e-02	-1.138276e-03	2.024827e-02	2.393528e-02
-	Transition dipole moment:	0 -> 25		-2.604217e-03	1.486100e-02	-1.728828e-02	2.294594e-02		-6.619260e-03	3.777291e-02	-4.394244e-02	5.832277e-02
-	Transition dipole moment:	0 -> 26		-1.127748e-03	-1.879078e-03	1.084605e-02	1.106524e-02		-2.866450e-03	-4.776142e-03	2.756791e-02	2.812504e-02
-	Transition dipole moment:	0 -> 27		5.960818e-03	7.900852e-03	-4.418088e-03	1.083856e-02		1.515089e-02	2.008197e-02	-1.122966e-02	2.754887e-02
-	Transition dipole moment:	0 -> 28		2.810443e-01	-2.424774e-01	-3.613136e-02	3.729432e-01		7.143434e-01	-6.163162e-01	-9.183678e-02	9.479273e-01
-	Transition dipole moment:	0 -> 29		1.960257e-02	-1.272209e-02	3.542900e-02	4.244204e-02		4.982478e-02	-3.233632e-02	9.005156e-02	1.078769e-01
-	Transition dipole moment:	0 -> 30		-1.387793e-03	1.675702e-02	-4.274575e-01	4.277880e-01		-3.527418e-03	4.259211e-02	-1.086489e+00	1.087329e+00
-	Transition dipole moment:	0 -> 31		-1.729225e-01	-2.446931e-01	-2.885050e-02	3.010137e-01		-4.395252e-01	-6.219480e-01	-7.333066e-02	7.651007e-01
-	Transition dipole moment:	0 -> 32		-5.041897e-03	3.103880e-02	8.273204e-02	8.850660e-02		-1.281523e-02	7.889277e-02	2.102839e-01	2.249614e-01
-	Transition dipole moment:	0 -> 33		-1.301029e-02	-4.570681e-02	2.452645e-01	2.498261e-01		-3.306886e-02	-1.161751e-01	6.234004e-01	6.349947e-01
-	Transition dipole moment:	0 -> 34		9.883418e-03	2.413037e-02	5.009475e-01	5.016257e-01		2.512115e-02	6.133330e-02	1.273282e+00	1.275006e+00
-	Transition dipole moment:	0 -> 35		3.165427e-02	5.963775e-01	-8.167033e-03	5.972728e-01		8.045713e-02	1.515841e+00	-2.075853e-02	1.518116e+00
-	Transition dipole moment:	0 -> 36		3.798296e-03	-1.516847e-03	-3.623799e-03	5.464411e-03		9.654307e-03	-3.855440e-03	-9.210780e-03	1.388915e-02
-	Transition dipole moment:	0 -> 37		6.713353e-03	1.217233e-03	-1.529499e-03	6.992148e-03		1.706365e-02	3.093899e-03	-3.887599e-03	1.777227e-02
-	Transition dipole moment:	0 -> 38		-1.330931e-03	5.251311e-03	3.599923e-03	6.504391e-03		-3.382891e-03	1.334750e-02	9.150095e-03	1.653252e-02
-	Transition dipole moment:	0 -> 39		-5.528525e-03	5.111438e-03	1.093304e-01	1.095894e-01		-1.405211e-02	1.299198e-02	2.778902e-01	2.785484e-01
-	Transition dipole moment:	0 -> 40		1.703026e-02	-9.183069e-02	2.751407e-03	9.343702e-02		4.328661e-02	-2.334104e-01	6.993380e-03	2.374933e-01
-	Transition dipole moment:	0 -> 41		-1.125588e-01	2.031204e-03	-4.846409e-04	1.125782e-01		-2.860960e-01	5.162806e-03	-1.231835e-03	2.861452e-01
-	Transition dipole moment:	0 -> 42		6.425182e-01	-1.424760e-02	-2.190515e-03	6.426799e-01		1.633119e+00	-3.621378e-02	-5.567734e-03	1.633530e+00
-	Transition dipole moment:	0 -> 43		4.550344e-01	7.410422e-03	4.600030e-03	4.551180e-01		1.156582e+00	1.883542e-02	1.169211e-02	1.156795e+00
-	Transition dipole moment:	0 -> 44		-1.888102e-02	2.656737e-03	1.152023e-01	1.167695e-01		-4.799076e-02	6.752754e-03	2.928151e-01	2.967986e-01
-	Transition dipole moment:	0 -> 45		-6.021443e-02	1.177052e-01	-5.374079e-03	1.323222e-01		-1.530499e-01	2.991768e-01	-1.365955e-02	3.363296e-01
-	Transition dipole moment:	0 -> 46		4.024122e-03	3.850304e-04	-9.755381e-04	4.158543e-03		1.022830e-02	9.786499e-04	-2.479571e-03	1.056996e-02
-	Transition dipole moment:	0 -> 47		-1.174949e-02	-2.734153e-04	1.795971e-04	1.175404e-02		-2.986423e-02	-6.949524e-04	4.564903e-04	2.987580e-02
-	Transition dipole moment:	0 -> 48		7.676390e-01	-3.524963e-03	2.426462e-03	7.676509e-01		1.951144e+00	-8.959564e-03	6.167453e-03	1.951174e+00
-	Transition dipole moment:	0 -> 49		7.085180e-03	6.031855e-03	2.354952e-03	9.598378e-03		1.800874e-02	1.533145e-02	5.985692e-03	2.439665e-02
-
-
-	Elapsed time(omp) for the CIS = 0.103288[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-2.390051e-01	-2.247895e-01	-4.319847e-02	3.309378e-01		-6.074905e-01	-5.713580e-01	-1.097996e-01	8.411603e-01	2.197989e-02
+	Transition dipole moment:	0 -> 2		-4.746319e-02	-3.157918e-02	-4.895199e-02	7.514184e-02		-1.206394e-01	-8.026629e-02	-1.244236e-01	1.909915e-01	1.251859e-03
+	Transition dipole moment:	0 -> 3		2.681048e-01	2.687739e-01	7.491668e-01	8.398634e-01		6.814547e-01	6.831552e-01	1.904192e+00	2.134720e+00	1.584220e-01
+	Transition dipole moment:	0 -> 4		3.719799e-01	5.688046e-01	-5.664621e-01	8.847525e-01		9.454788e-01	1.445757e+00	-1.439803e+00	2.248817e+00	1.770586e-01
+	Transition dipole moment:	0 -> 5		4.934241e-01	4.447085e-01	7.969049e-02	6.690169e-01		1.254159e+00	1.130337e+00	2.025531e-01	1.700472e+00	1.013118e-01
+	Transition dipole moment:	0 -> 6		3.260185e-01	3.794562e-01	-2.545022e-01	5.612900e-01		8.286567e-01	9.644818e-01	-6.468802e-01	1.426657e+00	7.165730e-02
+	Transition dipole moment:	0 -> 7		7.260175e-02	-3.892782e-01	-7.333183e-01	8.334052e-01		1.845353e-01	-9.894467e-01	-1.863909e+00	2.118305e+00	1.582796e-01
+	Transition dipole moment:	0 -> 8		-1.677634e-01	2.819740e-02	-1.052957e+00	1.066611e+00		-4.264121e-01	7.167066e-02	-2.676351e+00	2.711055e+00	2.595797e-01
+	Transition dipole moment:	0 -> 9		1.408332e+00	-5.931353e-01	-9.576162e-02	1.531136e+00		3.579623e+00	-1.507600e+00	-2.434018e-01	3.891761e+00	5.438281e-01
+	Transition dipole moment:	0 -> 10		5.782700e-02	-7.495032e-03	-9.031555e-02	1.075037e-01		1.469816e-01	-1.905047e-02	-2.295593e-01	2.732471e-01	2.708184e-03
+	Transition dipole moment:	0 -> 11		-1.216808e-01	1.697229e-01	-5.968088e-01	6.322917e-01		-3.092818e-01	4.313927e-01	-1.516937e+00	1.607126e+00	9.469008e-02
+	Transition dipole moment:	0 -> 12		1.764712e-01	1.016696e+00	-2.137995e-03	1.031900e+00		4.485452e-01	2.584185e+00	-5.434242e-03	2.622829e+00	2.545554e-01
+	Transition dipole moment:	0 -> 13		-1.222904e-01	-7.667089e-01	3.485863e-02	7.771825e-01		-3.108313e-01	-1.948780e+00	8.860181e-02	1.975401e+00	1.445710e-01
+	Transition dipole moment:	0 -> 14		5.814648e-03	-2.214825e-02	7.255896e-04	2.291030e-02		1.477936e-02	-5.629526e-02	1.844265e-03	5.823218e-02	1.307600e-04
+	Transition dipole moment:	0 -> 15		-4.650216e-03	-2.004766e-02	1.913576e-02	2.810179e-02		-1.181967e-02	-5.095608e-02	4.863825e-02	7.142763e-02	1.968969e-04
+	Transition dipole moment:	0 -> 16		-3.096296e-03	2.574984e-02	3.183575e-03	2.612999e-02		-7.870002e-03	6.544957e-02	8.091843e-03	6.641582e-02	1.790267e-04
+	Transition dipole moment:	0 -> 17		5.703295e-03	-3.872248e-02	1.917791e-02	4.358613e-02		1.449633e-02	-9.842275e-02	4.874539e-02	1.107849e-01	4.998176e-04
+	Transition dipole moment:	0 -> 18		1.167185e-02	4.413033e-02	5.349975e-01	5.369414e-01		2.966688e-02	1.121681e-01	1.359828e+00	1.364769e+00	7.724940e-02
+	Transition dipole moment:	0 -> 19		1.810695e-01	3.823019e-01	-6.765116e-02	4.283895e-01		4.602329e-01	9.717147e-01	-1.719521e-01	1.088858e+00	4.976853e-02
+	Transition dipole moment:	0 -> 20		-4.316241e-01	3.563987e-01	3.925278e-02	5.611240e-01		-1.097079e+00	9.058753e-01	9.977063e-02	1.426235e+00	8.665953e-02
+	Transition dipole moment:	0 -> 21		1.142331e-02	-9.904764e-03	-3.846354e-03	1.560099e-02		2.903516e-02	-2.517540e-02	-9.776458e-03	3.965376e-02	7.029553e-05
+	Transition dipole moment:	0 -> 22		-7.568680e-03	4.029531e-03	5.444870e-03	1.015720e-02		-1.923767e-02	1.024205e-02	1.383948e-02	2.581703e-02	3.087938e-05
+	Transition dipole moment:	0 -> 23		-1.113935e-02	8.581641e-03	7.365853e-05	1.406183e-02		-2.831341e-02	2.181236e-02	1.872213e-04	3.574162e-02	5.979617e-05
+	Transition dipole moment:	0 -> 24		-5.001509e-03	-4.478323e-04	7.966281e-03	9.416861e-03		-1.271257e-02	-1.138276e-03	2.024827e-02	2.393528e-02	2.715063e-05
+	Transition dipole moment:	0 -> 25		-2.604217e-03	1.486100e-02	-1.728828e-02	2.294594e-02		-6.619260e-03	3.777291e-02	-4.394244e-02	5.832277e-02	1.623258e-04
+	Transition dipole moment:	0 -> 26		-1.127748e-03	-1.879078e-03	1.084605e-02	1.106524e-02		-2.866450e-03	-4.776142e-03	2.756791e-02	2.812504e-02	3.795844e-05
+	Transition dipole moment:	0 -> 27		5.960818e-03	7.900852e-03	-4.418088e-03	1.083856e-02		1.515089e-02	2.008197e-02	-1.122966e-02	2.754887e-02	3.696162e-05
+	Transition dipole moment:	0 -> 28		2.810443e-01	-2.424774e-01	-3.613136e-02	3.729432e-01		7.143434e-01	-6.163162e-01	-9.183678e-02	9.479273e-01	4.466266e-02
+	Transition dipole moment:	0 -> 29		1.960257e-02	-1.272209e-02	3.542900e-02	4.244204e-02		4.982478e-02	-3.233632e-02	9.005156e-02	1.078769e-01	5.825642e-04
+	Transition dipole moment:	0 -> 30		-1.387793e-03	1.675702e-02	-4.274575e-01	4.277880e-01		-3.527418e-03	4.259211e-02	-1.086489e+00	1.087329e+00	5.986699e-02
+	Transition dipole moment:	0 -> 31		-1.729225e-01	-2.446931e-01	-2.885050e-02	3.010137e-01		-4.395252e-01	-6.219480e-01	-7.333066e-02	7.651007e-01	2.985461e-02
+	Transition dipole moment:	0 -> 32		-5.041897e-03	3.103880e-02	8.273204e-02	8.850660e-02		-1.281523e-02	7.889277e-02	2.102839e-01	2.249614e-01	2.755511e-03
+	Transition dipole moment:	0 -> 33		-1.301029e-02	-4.570681e-02	2.452645e-01	2.498261e-01		-3.306886e-02	-1.161751e-01	6.234004e-01	6.349947e-01	2.223056e-02
+	Transition dipole moment:	0 -> 34		9.883418e-03	2.413037e-02	5.009475e-01	5.016257e-01		2.512115e-02	6.133330e-02	1.273282e+00	1.275006e+00	8.986296e-02
+	Transition dipole moment:	0 -> 35		3.165427e-02	5.963775e-01	-8.167033e-03	5.972728e-01		8.045713e-02	1.515841e+00	-2.075853e-02	1.518116e+00	1.288197e-01
+	Transition dipole moment:	0 -> 36		3.798296e-03	-1.516847e-03	-3.623799e-03	5.464411e-03		9.654307e-03	-3.855440e-03	-9.210780e-03	1.388915e-02	1.539876e-05
+	Transition dipole moment:	0 -> 37		6.713353e-03	1.217233e-03	-1.529499e-03	6.992148e-03		1.706365e-02	3.093899e-03	-3.887599e-03	1.777227e-02	2.532892e-05
+	Transition dipole moment:	0 -> 38		-1.330931e-03	5.251311e-03	3.599923e-03	6.504391e-03		-3.382891e-03	1.334750e-02	9.150095e-03	1.653252e-02	2.244541e-05
+	Transition dipole moment:	0 -> 39		-5.528525e-03	5.111438e-03	1.093304e-01	1.095894e-01		-1.405211e-02	1.299198e-02	2.778902e-01	2.785484e-01	6.458878e-03
+	Transition dipole moment:	0 -> 40		1.703026e-02	-9.183069e-02	2.751407e-03	9.343702e-02		4.328661e-02	-2.334104e-01	6.993380e-03	2.374933e-01	4.719642e-03
+	Transition dipole moment:	0 -> 41		-1.125588e-01	2.031204e-03	-4.846409e-04	1.125782e-01		-2.860960e-01	5.162806e-03	-1.231835e-03	2.861452e-01	7.200644e-03
+	Transition dipole moment:	0 -> 42		6.425182e-01	-1.424760e-02	-2.190515e-03	6.426799e-01		1.633119e+00	-3.621378e-02	-5.567734e-03	1.633530e+00	2.361798e-01
+	Transition dipole moment:	0 -> 43		4.550344e-01	7.410422e-03	4.600030e-03	4.551180e-01		1.156582e+00	1.883542e-02	1.169211e-02	1.156795e+00	1.597327e-01
+	Transition dipole moment:	0 -> 44		-1.888102e-02	2.656737e-03	1.152023e-01	1.167695e-01		-4.799076e-02	6.752754e-03	2.928151e-01	2.967986e-01	1.074434e-02
+	Transition dipole moment:	0 -> 45		-6.021443e-02	1.177052e-01	-5.374079e-03	1.323222e-01		-1.530499e-01	2.991768e-01	-1.365955e-02	3.363296e-01	1.385682e-02
+	Transition dipole moment:	0 -> 46		4.024122e-03	3.850304e-04	-9.755381e-04	4.158543e-03		1.022830e-02	9.786499e-04	-2.479571e-03	1.056996e-02	1.393686e-05
+	Transition dipole moment:	0 -> 47		-1.174949e-02	-2.734153e-04	1.795971e-04	1.175404e-02		-2.986423e-02	-6.949524e-04	4.564903e-04	2.987580e-02	1.118353e-04
+	Transition dipole moment:	0 -> 48		7.676390e-01	-3.524963e-03	2.426462e-03	7.676509e-01		1.951144e+00	-8.959564e-03	6.167453e-03	1.951174e+00	4.917283e-01
+	Transition dipole moment:	0 -> 49		7.085180e-03	6.031855e-03	2.354952e-03	9.598378e-03		1.800874e-02	1.533145e-02	5.985692e-03	2.439665e-02	7.764828e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033511[s].
 **********  DONE: MNDO-CIS  **********
 
 
@@ -1960,7 +1960,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.225103e+01	-3.333703e+02
 		Total:            	-1.225091e+01	-3.333668e+02
-		Error:            	2.892434e-07	7.870777e-06
+		Error:            	2.892434e-07	7.870778e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.406618e-04	3.775010e-02	-4.934772e-06		7.443501e-05	1.997649e-02	-2.611369e-06
@@ -1992,14 +1992,14 @@ geometry_end |
 	========== DONE: MD step 5
 **********  DONE: Molecular dynamics  **********
 	Summary for memory usage:
-		Max Heap: 0.341064[MB].
+		Max Heap: 0.398536[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 7.97[s].  <<<<<
-     >>>>>  Elapsed time: 8[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 8.04014[s].  <<<<<
+     >>>>>  CPU time: 0.830969[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.826444[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat
+++ b/test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/11/1(Fri.) 16:15:35  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59  <<<<<
 
 
 **********  START: Parse input  **********
@@ -72,31 +72,30 @@ Error in base::MallocerFreer::Malloc: Reaches limit of heap. Change the "limit_h
 
 key value pairs:
 backtrace:
-	./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1]
-	./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a]
-	./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf]
-	./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c]
-	./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd]
-	./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e]
-	./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7]
-	./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2]
-	./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a]
-	./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1]
-	./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72]
-	./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c]
-	./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094]
-	./molds(main+0x6e2) [0x5f2ff6]
-	/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d]
-	./molds() [0x48f4f9]
+	0   molds                               0x000000010ef0b077 _ZN10MolDS_base14MolDSException12GetBacktraceEi + 97
+	1   molds                               0x000000010ef0ae6c _ZN10MolDS_base14MolDSExceptionC1ESs + 180
+	2   molds                               0x000000010ef1c1ef _ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd + 591
+	3   molds                               0x000000010ef5c1c0 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m + 96
+	4   molds                               0x000000010f06d091 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm + 209
+	5   molds                               0x000000010eff8eda _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm + 246
+	6   molds                               0x000000010f044a5f _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm + 279
+	7   molds                               0x000000010f045399 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm + 299
+	8   molds                               0x000000010f045d80 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm + 316
+	9   molds                               0x000000010f00348b _ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE + 287
+	10  molds                               0x000000010f04eaae _ZN8MolDS_md2MD4DoMDEv + 332
+	11  molds                               0x000000010f074287 _ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb + 301
+	12  molds                               0x000000010f073781 _ZN10MolDS_base5MolDS3RunEiPPc + 829
+	13  molds                               0x000000010f076acc main + 1404
+	14  libdyld.dylib                       0x00007fff94a115fd start + 1
 	Summary for memory usage:
 		Max Heap: 0.091712[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished abnormally..............  <<<<<
-     >>>>>  CPU time: 0[s].  <<<<<
+     >>>>>  CPU time: 0.003079[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.00606799[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.00274396[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_pm3_davidsonCIS_singlet.dat
+++ b/test/c2h6_pm3_davidsonCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59  <<<<<
 
 
 **********  START: Parse input  **********
@@ -122,13 +122,13 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744436e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258139e-02
 
-	Elapsed time(omp) for the SCF = 0.048026[s].
+	Elapsed time(omp) for the SCF = 0.015466[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.063105[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027265[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -232,26 +232,26 @@ h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	3	-6.375303e-02	-4.016955e-02	-2.618465e-02	7.977266e-02		-1.620441e-01	-1.021008e-01	-6.655475e-02	2.027619e-01
 	Electronic dipole moment:	4	1.319874e-01	9.655129e-02	3.772255e-02	1.678267e-01		3.354786e-01	2.454089e-01	9.588117e-02	4.265731e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.118444e-01	1.561784e-01	2.573410e-02	1.938121e-01		2.842803e-01	3.969660e-01	6.540957e-02	4.926212e-01
-	Transition dipole moment:	0 -> 2		-3.500864e-02	-6.457830e-02	-1.359872e+00	1.361854e+00		-8.898311e-02	-1.641417e-01	-3.456449e+00	3.461489e+00
-	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119753e-01	3.419316e+00	-1.872106e-01	3.449129e+00
-	Transition dipole moment:	0 -> 4		1.749100e-03	9.050793e-02	1.317183e-01	1.598263e-01		4.445770e-03	2.300483e-01	3.347945e-01	4.062380e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.118444e-01	1.561784e-01	2.573410e-02	1.938121e-01		2.842803e-01	3.969660e-01	6.540957e-02	4.926212e-01	6.742563e-03
+	Transition dipole moment:	0 -> 2		-3.500864e-02	-6.457830e-02	-1.359872e+00	1.361854e+00		-8.898311e-02	-1.641417e-01	-3.456449e+00	3.461489e+00	3.528302e-01
+	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119753e-01	3.419316e+00	-1.872106e-01	3.449129e+00	3.554947e-01
+	Transition dipole moment:	0 -> 4		1.749100e-03	9.050793e-02	1.317183e-01	1.598263e-01		4.445770e-03	2.300483e-01	3.347945e-01	4.062380e-01	4.997051e-03
 
 
-	Elapsed time(omp) for the CIS = 0.307533[s].
+	Elapsed time(omp) for the CIS = 0.125724[s].
 **********  DONE: PM3-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.246384[MB].
+		Max Heap: 0.318304[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.34[s].  <<<<<
+     >>>>>  CPU time: 0.14421[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.359145[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.142601[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_pm3_davidsonCIS_singlet_force.dat
+++ b/test/c2h6_pm3_davidsonCIS_singlet_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:21  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59  <<<<<
 
 
 **********  START: Parse input  **********
@@ -129,13 +129,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744436e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258139e-02
 
-	Elapsed time(omp) for the SCF = 0.039706[s].
+	Elapsed time(omp) for the SCF = 0.015028[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.047477[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027354[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -239,14 +239,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-6.375303e-02	-4.016955e-02	-2.618465e-02	7.977266e-02		-1.620441e-01	-1.021008e-01	-6.655475e-02	2.027619e-01
 	Electronic dipole moment:	4	1.319874e-01	9.655129e-02	3.772255e-02	1.678267e-01		3.354786e-01	2.454089e-01	9.588117e-02	4.265731e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.118444e-01	1.561784e-01	2.573410e-02	1.938121e-01		2.842803e-01	3.969660e-01	6.540957e-02	4.926212e-01
-	Transition dipole moment:	0 -> 2		-3.500864e-02	-6.457830e-02	-1.359872e+00	1.361854e+00		-8.898311e-02	-1.641417e-01	-3.456449e+00	3.461489e+00
-	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119753e-01	3.419316e+00	-1.872106e-01	3.449129e+00
-	Transition dipole moment:	0 -> 4		1.749100e-03	9.050793e-02	1.317183e-01	1.598263e-01		4.445770e-03	2.300483e-01	3.347945e-01	4.062380e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.118444e-01	1.561784e-01	2.573410e-02	1.938121e-01		2.842803e-01	3.969660e-01	6.540957e-02	4.926212e-01	6.742563e-03
+	Transition dipole moment:	0 -> 2		-3.500864e-02	-6.457830e-02	-1.359872e+00	1.361854e+00		-8.898311e-02	-1.641417e-01	-3.456449e+00	3.461489e+00	3.528302e-01
+	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119753e-01	3.419316e+00	-1.872106e-01	3.449129e+00	3.554947e-01
+	Transition dipole moment:	0 -> 4		1.749100e-03	9.050793e-02	1.317183e-01	1.598263e-01		4.445770e-03	2.300483e-01	3.347945e-01	4.062380e-01	4.997051e-03
 
 
-	Elapsed time(omp) for the CIS = 0.210034[s].
+	Elapsed time(omp) for the CIS = 0.121641[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -339,13 +339,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744385e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258093e-02
 
-	Elapsed time(omp) for the SCF = 0.030085[s].
+	Elapsed time(omp) for the SCF = 0.004078[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.046696[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026926[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -449,14 +449,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-6.370706e-02	-4.014099e-02	-2.615867e-02	7.971301e-02		-1.619272e-01	-1.020282e-01	-6.648872e-02	2.026103e-01
 	Electronic dipole moment:	4	1.319606e-01	9.649763e-02	3.772459e-02	1.677753e-01		3.354105e-01	2.452726e-01	9.588636e-02	4.264423e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.118800e-01	1.561396e-01	2.572400e-02	1.938000e-01		2.843708e-01	3.968674e-01	6.538389e-02	4.925906e-01
-	Transition dipole moment:	0 -> 2		-3.499928e-02	-6.456249e-02	-1.359875e+00	1.361857e+00		-8.895931e-02	-1.641015e-01	-3.456458e+00	3.461495e+00
-	Transition dipole moment:	0 -> 3		1.620470e-01	1.345283e+00	-7.363024e-02	1.357007e+00		4.118824e-01	3.419370e+00	-1.871494e-01	3.449169e+00
-	Transition dipole moment:	0 -> 4		1.745890e-03	9.046620e-02	1.316832e-01	1.597737e-01		4.437610e-03	2.299422e-01	3.347053e-01	4.061043e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.118800e-01	1.561396e-01	2.572400e-02	1.938000e-01		2.843708e-01	3.968674e-01	6.538389e-02	4.925906e-01	6.741708e-03
+	Transition dipole moment:	0 -> 2		-3.499928e-02	-6.456249e-02	-1.359875e+00	1.361857e+00		-8.895931e-02	-1.641015e-01	-3.456458e+00	3.461495e+00	3.528310e-01
+	Transition dipole moment:	0 -> 3		1.620470e-01	1.345283e+00	-7.363024e-02	1.357007e+00		4.118824e-01	3.419370e+00	-1.871494e-01	3.449169e+00	3.555012e-01
+	Transition dipole moment:	0 -> 4		1.745890e-03	9.046620e-02	1.316832e-01	1.597737e-01		4.437610e-03	2.299422e-01	3.347053e-01	4.061043e-01	4.993763e-03
 
 
-	Elapsed time(omp) for the CIS = 0.203222[s].
+	Elapsed time(omp) for the CIS = 0.120222[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -467,7 +467,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.185671e+01	-3.226401e+02
 		Total:            	-1.185671e+01	-3.226400e+02
-		Error:            	-1.769128e-07	-4.814080e-06
+		Error:            	-1.769128e-07	-4.814082e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	4.709086e-06	3.779212e-02	-4.591713e-07		2.491941e-06	1.999873e-02	-2.429830e-07
@@ -551,13 +551,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744293e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.257983e-02
 
-	Elapsed time(omp) for the SCF = 0.129085[s].
+	Elapsed time(omp) for the SCF = 0.004209[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.271347[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026942[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -661,14 +661,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-6.358192e-02	-4.006724e-02	-2.609615e-02	7.955535e-02		-1.616092e-01	-1.018408e-01	-6.632980e-02	2.022096e-01
 	Electronic dipole moment:	4	1.318731e-01	9.633241e-02	3.772764e-02	1.676121e-01		3.351881e-01	2.448526e-01	9.589411e-02	4.260276e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.119984e-01	1.560199e-01	2.569334e-02	1.937679e-01		2.846715e-01	3.965631e-01	6.530598e-02	4.925090e-01
-	Transition dipole moment:	0 -> 2		-3.496928e-02	-6.451189e-02	-1.359886e+00	1.361864e+00		-8.888307e-02	-1.639729e-01	-3.456486e+00	3.461515e+00
-	Transition dipole moment:	0 -> 3		1.619297e-01	1.345347e+00	-7.355501e-02	1.357052e+00		4.115843e-01	3.419532e+00	-1.869582e-01	3.449283e+00
-	Transition dipole moment:	0 -> 4		1.736620e-03	9.034608e-02	1.315873e-01	1.596266e-01		4.414048e-03	2.296369e-01	3.344617e-01	4.057305e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.119984e-01	1.560199e-01	2.569334e-02	1.937679e-01		2.846715e-01	3.965631e-01	6.530598e-02	4.925090e-01	6.739412e-03
+	Transition dipole moment:	0 -> 2		-3.496928e-02	-6.451189e-02	-1.359886e+00	1.361864e+00		-8.888307e-02	-1.639729e-01	-3.456486e+00	3.461515e+00	3.528328e-01
+	Transition dipole moment:	0 -> 3		1.619297e-01	1.345347e+00	-7.355501e-02	1.357052e+00		4.115843e-01	3.419532e+00	-1.869582e-01	3.449283e+00	3.555195e-01
+	Transition dipole moment:	0 -> 4		1.736620e-03	9.034608e-02	1.315873e-01	1.596266e-01		4.414048e-03	2.296369e-01	3.344617e-01	4.057305e-01	4.984567e-03
 
 
-	Elapsed time(omp) for the CIS = 1.070538[s].
+	Elapsed time(omp) for the CIS = 0.121339[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -679,7 +679,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.185671e+01	-3.226402e+02
 		Total:            	-1.185671e+01	-3.226400e+02
-		Error:            	-1.943798e-07	-5.289386e-06
+		Error:            	-1.943799e-07	-5.289388e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.883524e-05	3.778490e-02	-1.836477e-06		9.967178e-06	1.999491e-02	-9.718219e-07
@@ -764,13 +764,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744136e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.257749e-02
 
-	Elapsed time(omp) for the SCF = 0.050994[s].
+	Elapsed time(omp) for the SCF = 0.004473[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.082565[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026952[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -874,14 +874,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-6.337771e-02	-3.994787e-02	-2.599574e-02	7.929908e-02		-1.610901e-01	-1.015374e-01	-6.607460e-02	2.015582e-01
 	Electronic dipole moment:	4	1.317242e-01	9.605373e-02	3.773094e-02	1.673356e-01		3.348096e-01	2.441443e-01	9.590251e-02	4.253248e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.121970e-01	1.558206e-01	2.564231e-02	1.937156e-01		2.851764e-01	3.960564e-01	6.517626e-02	4.923761e-01
-	Transition dipole moment:	0 -> 2		-3.491910e-02	-6.442664e-02	-1.359904e+00	1.361877e+00		-8.875552e-02	-1.637562e-01	-3.456533e+00	3.461548e+00
-	Transition dipole moment:	0 -> 3		1.617338e-01	1.345452e+00	-7.342873e-02	1.357126e+00		4.110864e-01	3.419800e+00	-1.866373e-01	3.449472e+00
-	Transition dipole moment:	0 -> 4		1.721356e-03	9.014628e-02	1.314297e-01	1.593834e-01		4.375253e-03	2.291290e-01	3.340610e-01	4.051123e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.121970e-01	1.558206e-01	2.564231e-02	1.937156e-01		2.851764e-01	3.960564e-01	6.517626e-02	4.923761e-01	6.735672e-03
+	Transition dipole moment:	0 -> 2		-3.491910e-02	-6.442664e-02	-1.359904e+00	1.361877e+00		-8.875552e-02	-1.637562e-01	-3.456533e+00	3.461548e+00	3.528357e-01
+	Transition dipole moment:	0 -> 3		1.617338e-01	1.345452e+00	-7.342873e-02	1.357126e+00		4.110864e-01	3.419800e+00	-1.866373e-01	3.449472e+00	3.555495e-01
+	Transition dipole moment:	0 -> 4		1.721356e-03	9.014628e-02	1.314297e-01	1.593834e-01		4.375253e-03	2.291290e-01	3.340610e-01	4.051123e-01	4.969377e-03
 
 
-	Elapsed time(omp) for the CIS = 0.396252[s].
+	Elapsed time(omp) for the CIS = 0.121039[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -892,7 +892,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.185672e+01	-3.226404e+02
 		Total:            	-1.185671e+01	-3.226400e+02
-		Error:            	-1.493853e-07	-4.065012e-06
+		Error:            	-1.493853e-07	-4.065013e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	4.237564e-05	3.777288e-02	-4.131335e-06		2.242422e-05	1.998855e-02	-2.186208e-06
@@ -977,13 +977,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.743958e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.257485e-02
 
-	Elapsed time(omp) for the SCF = 0.040734[s].
+	Elapsed time(omp) for the SCF = 0.004512[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.063756[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026824[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -1087,14 +1087,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-6.308995e-02	-3.978076e-02	-2.585192e-02	7.893778e-02		-1.603587e-01	-1.011126e-01	-6.570904e-02	2.006399e-01
 	Electronic dipole moment:	4	1.315170e-01	9.566351e-02	3.773513e-02	1.669496e-01		3.342829e-01	2.431524e-01	9.591315e-02	4.243436e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.124718e-01	1.555428e-01	2.557114e-02	1.936423e-01		2.858749e-01	3.953505e-01	6.499538e-02	4.921899e-01
-	Transition dipole moment:	0 -> 2		-3.484955e-02	-6.430813e-02	-1.359930e+00	1.361895e+00		-8.857874e-02	-1.634550e-01	-3.456597e+00	3.461593e+00
-	Transition dipole moment:	0 -> 3		1.614623e-01	1.345599e+00	-7.325338e-02	1.357230e+00		4.103963e-01	3.420173e+00	-1.861916e-01	3.449736e+00
-	Transition dipole moment:	0 -> 4		1.700507e-03	8.986808e-02	1.312093e-01	1.590442e-01		4.322258e-03	2.284219e-01	3.335008e-01	4.042500e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.124718e-01	1.555428e-01	2.557114e-02	1.936423e-01		2.858749e-01	3.953505e-01	6.499538e-02	4.921899e-01	6.730434e-03
+	Transition dipole moment:	0 -> 2		-3.484955e-02	-6.430813e-02	-1.359930e+00	1.361895e+00		-8.857874e-02	-1.634550e-01	-3.456597e+00	3.461593e+00	3.528399e-01
+	Transition dipole moment:	0 -> 3		1.614623e-01	1.345599e+00	-7.325338e-02	1.357230e+00		4.103963e-01	3.420173e+00	-1.861916e-01	3.449736e+00	3.555917e-01
+	Transition dipole moment:	0 -> 4		1.700507e-03	8.986808e-02	1.312093e-01	1.590442e-01		4.322258e-03	2.284219e-01	3.335008e-01	4.042500e-01	4.948229e-03
 
 
-	Elapsed time(omp) for the CIS = 0.281582[s].
+	Elapsed time(omp) for the CIS = 0.122108[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1190,13 +1190,13 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.743732e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.257148e-02
 
-	Elapsed time(omp) for the SCF = 0.039612[s].
+	Elapsed time(omp) for the SCF = 0.004553[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.064149[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027197[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Davidson-CIS  =====
@@ -1300,14 +1300,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	Electronic dipole moment:	3	-6.271926e-02	-3.956705e-02	-2.566634e-02	7.847305e-02		-1.594165e-01	-1.005694e-01	-6.523734e-02	1.994586e-01
 	Electronic dipole moment:	4	1.312493e-01	9.515906e-02	3.773913e-02	1.664508e-01		3.336025e-01	2.418703e-01	9.592332e-02	4.230758e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.128250e-01	1.551858e-01	2.547975e-02	1.935493e-01		2.867727e-01	3.944431e-01	6.476308e-02	4.919534e-01
-	Transition dipole moment:	0 -> 2		-3.476028e-02	-6.415533e-02	-1.359962e+00	1.361918e+00		-8.835183e-02	-1.630666e-01	-3.456679e+00	3.461651e+00
-	Transition dipole moment:	0 -> 3		1.611139e-01	1.345788e+00	-7.302800e-02	1.357364e+00		4.095108e-01	3.420652e+00	-1.856187e-01	3.450075e+00
-	Transition dipole moment:	0 -> 4		1.674098e-03	8.951248e-02	1.309264e-01	1.586096e-01		4.255134e-03	2.275181e-01	3.327817e-01	4.031454e-01
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.128250e-01	1.551858e-01	2.547975e-02	1.935493e-01		2.867727e-01	3.944431e-01	6.476308e-02	4.919534e-01	6.723785e-03
+	Transition dipole moment:	0 -> 2		-3.476028e-02	-6.415533e-02	-1.359962e+00	1.361918e+00		-8.835183e-02	-1.630666e-01	-3.456679e+00	3.461651e+00	3.528451e-01
+	Transition dipole moment:	0 -> 3		1.611139e-01	1.345788e+00	-7.302800e-02	1.357364e+00		4.095108e-01	3.420652e+00	-1.856187e-01	3.450075e+00	3.556456e-01
+	Transition dipole moment:	0 -> 4		1.674098e-03	8.951248e-02	1.309264e-01	1.586096e-01		4.255134e-03	2.275181e-01	3.327817e-01	4.031454e-01	4.921205e-03
 
 
-	Elapsed time(omp) for the CIS = 0.295820[s].
+	Elapsed time(omp) for the CIS = 0.121353[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1318,7 +1318,7 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 		Electronic
 		(inc. core rep.):	-1.185675e+01	-3.226411e+02
 		Total:            	-1.185671e+01	-3.226400e+02
-		Error:            	-1.885590e-07	-5.130991e-06
+		Error:            	-1.885590e-07	-5.130993e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	1.176790e-04	3.773446e-02	-1.146945e-05		6.227304e-05	1.996822e-02	-6.069371e-06
@@ -1350,14 +1350,14 @@ h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
 	========== DONE: MD step 5
 **********  DONE: Molecular dynamics  **********
 	Summary for memory usage:
-		Max Heap: 0.261504[MB].
+		Max Heap: 0.321944[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 7.38[s].  <<<<<
-     >>>>>  Elapsed time: 7[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 7.5519[s].  <<<<<
+     >>>>>  CPU time: 1.35378[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 1.3491[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_pm3_directCIS_singlet.dat
+++ b/test/c2h6_pm3_directCIS_singlet.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/15(Fri.) 19:9:14  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:0  <<<<<
 
 
 **********  START: Parse input  **********
@@ -123,13 +123,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744436e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258139e-02
 
-	Elapsed time(omp) for the SCF = 0.043375[s].
+	Elapsed time(omp) for the SCF = 0.015102[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.051392[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027325[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -292,56 +292,56 @@ geometry_end |
 	Electronic dipole moment:	48	3.556116e-02	-3.926405e-02	-4.576324e-03	5.317146e-02		9.038747e-02	-9.979927e-02	-1.163186e-02	1.351484e-01
 	Electronic dipole moment:	49	-2.718740e-02	-3.933908e-02	-8.968246e-03	4.865334e-02		-6.910350e-02	-9.998999e-02	-2.279501e-02	1.236645e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.118444e-01	-1.561784e-01	-2.573410e-02	1.938121e-01		-2.842803e-01	-3.969660e-01	-6.540957e-02	4.926212e-01
-	Transition dipole moment:	0 -> 2		3.500864e-02	6.457831e-02	1.359872e+00	1.361854e+00		8.898311e-02	1.641417e-01	3.456449e+00	3.461489e+00
-	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119752e-01	3.419316e+00	-1.872106e-01	3.449129e+00
-	Transition dipole moment:	0 -> 4		-1.749022e-03	-9.050795e-02	-1.317183e-01	1.598263e-01		-4.445571e-03	-2.300483e-01	-3.347945e-01	4.062380e-01
-	Transition dipole moment:	0 -> 5		-2.060249e-02	-1.358927e-02	-1.975793e-02	3.161497e-02		-5.236631e-02	-3.454047e-02	-5.021965e-02	8.035726e-02
-	Transition dipole moment:	0 -> 6		-2.355488e-03	2.308803e-03	1.808612e-02	1.838441e-02		-5.987055e-03	5.868393e-03	4.597035e-02	4.672853e-02
-	Transition dipole moment:	0 -> 7		-6.284093e-02	-5.323691e-03	1.589540e-01	1.710079e-01		-1.597258e-01	-1.353148e-02	4.040208e-01	4.346587e-01
-	Transition dipole moment:	0 -> 8		-1.548297e+00	2.493868e-01	5.129108e-02	1.569092e+00		-3.935380e+00	6.338781e-01	1.303689e-01	3.988235e+00
-	Transition dipole moment:	0 -> 9		5.792669e-02	2.826650e-02	6.839943e-01	6.870245e-01		1.472350e-01	7.184628e-02	1.738540e+00	1.746243e+00
-	Transition dipole moment:	0 -> 10		-1.559158e-01	-6.352135e-01	2.343820e-02	6.544886e-01		-3.962984e-01	-1.614552e+00	5.957398e-02	1.663544e+00
-	Transition dipole moment:	0 -> 11		4.371942e-02	1.174372e-01	-2.539840e-02	1.278592e-01		1.111237e-01	2.984957e-01	-6.455631e-02	3.249856e-01
-	Transition dipole moment:	0 -> 12		-1.835135e-02	-1.988203e-02	-2.396885e-01	2.412108e-01		-4.664449e-02	-5.053510e-02	-6.092276e-01	6.130969e-01
-	Transition dipole moment:	0 -> 13		1.226145e-03	3.436391e-03	-3.688926e-02	3.706926e-02		3.116549e-03	8.734437e-03	-9.376317e-02	9.422067e-02
-	Transition dipole moment:	0 -> 14		-4.024922e-03	7.641114e-03	-4.159243e-03	9.585715e-03		-1.023033e-02	1.942178e-02	-1.057174e-02	2.436446e-02
-	Transition dipole moment:	0 -> 15		-2.384050e-03	-1.768759e-03	2.179608e-03	3.682783e-03		-6.059652e-03	-4.495739e-03	5.540011e-03	9.360704e-03
-	Transition dipole moment:	0 -> 16		7.450206e-03	-3.664228e-02	-6.123607e-01	6.135013e-01		1.893654e-02	-9.313540e-02	-1.556466e+00	1.559365e+00
-	Transition dipole moment:	0 -> 17		-4.651214e-03	-6.666583e-01	4.862223e-02	6.684452e-01		-1.182221e-02	-1.694477e+00	1.235854e-01	1.699019e+00
-	Transition dipole moment:	0 -> 18		4.208700e-03	6.234557e-02	1.747129e-02	6.488397e-02		1.069745e-02	1.584667e-01	4.440761e-02	1.649186e-01
-	Transition dipole moment:	0 -> 19		-2.322641e-03	-2.435729e-02	-2.689451e-02	3.635913e-02		-5.903567e-03	-6.191006e-02	-6.835903e-02	9.241572e-02
-	Transition dipole moment:	0 -> 20		-1.309714e-02	1.722918e-02	-1.333568e-02	2.542086e-02		-3.328961e-02	4.379221e-02	-3.389593e-02	6.461339e-02
-	Transition dipole moment:	0 -> 21		4.028466e-01	6.174913e-02	1.869918e-02	4.079804e-01		1.023934e+00	1.569507e-01	4.752858e-02	1.036983e+00
-	Transition dipole moment:	0 -> 22		-8.601329e-03	-2.077280e-03	-4.300465e-03	9.838290e-03		-2.186240e-02	-5.279921e-03	-1.093069e-02	2.500644e-02
-	Transition dipole moment:	0 -> 23		1.363854e-02	-1.117716e-03	2.597930e-04	1.368673e-02		3.466572e-02	-2.840951e-03	6.603281e-04	3.478820e-02
-	Transition dipole moment:	0 -> 24		-2.478471e-03	5.419958e-03	1.717469e-02	1.817935e-02		-6.299647e-03	1.377616e-02	4.365371e-02	4.620730e-02
-	Transition dipole moment:	0 -> 25		-1.105736e-03	1.531997e-02	-3.839056e-02	4.134923e-02		-2.810501e-03	3.893948e-02	-9.757908e-02	1.050993e-01
-	Transition dipole moment:	0 -> 26		-1.993180e-03	6.246820e-04	2.615843e-03	3.347481e-03		-5.066159e-03	1.587784e-03	6.648811e-03	8.508449e-03
-	Transition dipole moment:	0 -> 27		3.354249e-03	4.601006e-02	-1.493655e-01	1.563273e-01		8.525652e-03	1.169459e-01	-3.796494e-01	3.973445e-01
-	Transition dipole moment:	0 -> 28		-1.924436e-02	8.941509e-02	7.431029e-01	7.487105e-01		-4.891429e-02	2.272705e-01	1.888780e+00	1.903033e+00
-	Transition dipole moment:	0 -> 29		-9.485346e-02	6.244805e-01	-8.089179e-02	6.368019e-01		-2.410935e-01	1.587272e+00	-2.056065e-01	1.618589e+00
-	Transition dipole moment:	0 -> 30		1.234456e-01	3.129465e-01	1.489131e-02	3.367433e-01		3.137674e-01	7.954308e-01	3.784994e-02	8.559163e-01
-	Transition dipole moment:	0 -> 31		4.299735e-02	1.243232e-01	6.373826e-02	1.461766e-01		1.092884e-01	3.159982e-01	1.620065e-01	3.715440e-01
-	Transition dipole moment:	0 -> 32		1.073663e-02	-3.119279e-03	1.969313e-02	2.264563e-02		2.728979e-02	-7.928418e-03	5.005496e-02	5.755946e-02
-	Transition dipole moment:	0 -> 33		-5.049212e-03	-4.498664e-02	1.043535e-01	1.137495e-01		-1.283382e-02	-1.143447e-01	2.652403e-01	2.891225e-01
-	Transition dipole moment:	0 -> 34		3.305217e-02	3.172199e-01	-1.388295e-01	3.478427e-01		8.401024e-02	8.062927e-01	-3.528695e-01	8.841281e-01
-	Transition dipole moment:	0 -> 35		-1.494908e-02	-1.471995e-01	-2.666062e-01	3.049099e-01		-3.799678e-02	-3.741440e-01	-6.776454e-01	7.750037e-01
-	Transition dipole moment:	0 -> 36		3.954567e-02	4.870303e-04	1.030319e-03	3.956209e-02		1.005151e-01	1.237908e-03	2.618810e-03	1.005568e-01
-	Transition dipole moment:	0 -> 37		2.760136e-02	4.405296e-04	5.786873e-03	2.820491e-02		7.015567e-02	1.119715e-03	1.470877e-02	7.168974e-02
-	Transition dipole moment:	0 -> 38		5.694093e-02	1.267048e-03	6.591126e-04	5.695884e-02		1.447294e-01	3.220516e-03	1.675298e-03	1.447750e-01
-	Transition dipole moment:	0 -> 39		1.083132e+00	-2.032955e-02	-2.610359e-03	1.083326e+00		2.753049e+00	-5.167256e-02	-6.634871e-03	2.753542e+00
-	Transition dipole moment:	0 -> 40		2.792473e-02	3.658863e-04	7.821329e-03	2.900169e-02		7.097761e-02	9.299904e-04	1.987984e-02	7.371495e-02
-	Transition dipole moment:	0 -> 41		1.032320e-03	4.708500e-03	2.592559e-03	5.473300e-03		2.623897e-03	1.196782e-02	6.589628e-03	1.391174e-02
-	Transition dipole moment:	0 -> 42		8.032183e-02	-5.645468e-03	3.350375e-04	8.052068e-02		2.041578e-01	-1.434935e-02	8.515807e-04	2.046632e-01
-	Transition dipole moment:	0 -> 43		1.040201e+00	-1.199663e-02	2.954886e-03	1.040274e+00		2.643928e+00	-3.049241e-02	7.510573e-03	2.644114e+00
-	Transition dipole moment:	0 -> 44		-3.749651e-02	-1.814612e-02	-2.385025e-01	2.421130e-01		-9.530663e-02	-4.612285e-02	-6.062130e-01	6.153901e-01
-	Transition dipole moment:	0 -> 45		-1.547467e-01	-2.241018e-01	1.376219e-02	2.726858e-01		-3.933270e-01	-5.696100e-01	3.498001e-02	6.930983e-01
-	Transition dipole moment:	0 -> 46		3.804169e-02	4.191453e-03	4.178408e-03	3.849932e-02		9.669236e-02	1.065361e-02	1.062046e-02	9.785553e-02
-	Transition dipole moment:	0 -> 47		-7.926593e-01	3.568011e-02	4.913767e-03	7.934771e-01		-2.014739e+00	9.068981e-02	1.248955e-02	2.016818e+00
-	Transition dipole moment:	0 -> 48		2.401292e-03	-4.424909e-03	-6.948841e-03	8.580933e-03		6.103476e-03	-1.124700e-02	-1.766220e-02	2.181056e-02
-	Transition dipole moment:	0 -> 49		-1.126068e-03	5.031786e-03	-3.464105e-03	6.211837e-03		-2.862181e-03	1.278953e-02	-8.804879e-03	1.578892e-02
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.118444e-01	-1.561784e-01	-2.573410e-02	1.938121e-01		-2.842803e-01	-3.969660e-01	-6.540957e-02	4.926212e-01	6.742563e-03
+	Transition dipole moment:	0 -> 2		3.500864e-02	6.457831e-02	1.359872e+00	1.361854e+00		8.898311e-02	1.641417e-01	3.456449e+00	3.461489e+00	3.528302e-01
+	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119752e-01	3.419316e+00	-1.872106e-01	3.449129e+00	3.554947e-01
+	Transition dipole moment:	0 -> 4		-1.749022e-03	-9.050795e-02	-1.317183e-01	1.598263e-01		-4.445571e-03	-2.300483e-01	-3.347945e-01	4.062380e-01	4.997051e-03
+	Transition dipole moment:	0 -> 5		-2.060249e-02	-1.358927e-02	-1.975793e-02	3.161497e-02		-5.236631e-02	-3.454047e-02	-5.021965e-02	8.035726e-02	1.966522e-04
+	Transition dipole moment:	0 -> 6		-2.355488e-03	2.308803e-03	1.808612e-02	1.838441e-02		-5.987055e-03	5.868393e-03	4.597035e-02	4.672853e-02	6.787588e-05
+	Transition dipole moment:	0 -> 7		-6.284093e-02	-5.323691e-03	1.589540e-01	1.710079e-01		-1.597258e-01	-1.353148e-02	4.040208e-01	4.346587e-01	6.301585e-03
+	Transition dipole moment:	0 -> 8		-1.548297e+00	2.493868e-01	5.129108e-02	1.569092e+00		-3.935380e+00	6.338781e-01	1.303689e-01	3.988235e+00	5.330477e-01
+	Transition dipole moment:	0 -> 9		5.792669e-02	2.826650e-02	6.839943e-01	6.870245e-01		1.472350e-01	7.184628e-02	1.738540e+00	1.746243e+00	1.054302e-01
+	Transition dipole moment:	0 -> 10		-1.559158e-01	-6.352135e-01	2.343820e-02	6.544886e-01		-3.962984e-01	-1.614552e+00	5.957398e-02	1.663544e+00	9.717737e-02
+	Transition dipole moment:	0 -> 11		4.371942e-02	1.174372e-01	-2.539840e-02	1.278592e-01		1.111237e-01	2.984957e-01	-6.455631e-02	3.249856e-01	3.733815e-03
+	Transition dipole moment:	0 -> 12		-1.835135e-02	-1.988203e-02	-2.396885e-01	2.412108e-01		-4.664449e-02	-5.053510e-02	-6.092276e-01	6.130969e-01	1.343921e-02
+	Transition dipole moment:	0 -> 13		1.226145e-03	3.436391e-03	-3.688926e-02	3.706926e-02		3.116549e-03	8.734437e-03	-9.376317e-02	9.422067e-02	3.197949e-04
+	Transition dipole moment:	0 -> 14		-4.024922e-03	7.641114e-03	-4.159243e-03	9.585715e-03		-1.023033e-02	1.942178e-02	-1.057174e-02	2.436446e-02	2.209469e-05
+	Transition dipole moment:	0 -> 15		-2.384050e-03	-1.768759e-03	2.179608e-03	3.682783e-03		-6.059652e-03	-4.495739e-03	5.540011e-03	9.360704e-03	3.271759e-06
+	Transition dipole moment:	0 -> 16		7.450206e-03	-3.664228e-02	-6.123607e-01	6.135013e-01		1.893654e-02	-9.313540e-02	-1.556466e+00	1.559365e+00	9.735506e-02
+	Transition dipole moment:	0 -> 17		-4.651214e-03	-6.666583e-01	4.862223e-02	6.684452e-01		-1.182221e-02	-1.694477e+00	1.235854e-01	1.699019e+00	1.173874e-01
+	Transition dipole moment:	0 -> 18		4.208700e-03	6.234557e-02	1.747129e-02	6.488397e-02		1.069745e-02	1.584667e-01	4.440761e-02	1.649186e-01	1.123251e-03
+	Transition dipole moment:	0 -> 19		-2.322641e-03	-2.435729e-02	-2.689451e-02	3.635913e-02		-5.903567e-03	-6.191006e-02	-6.835903e-02	9.241572e-02	3.541591e-04
+	Transition dipole moment:	0 -> 20		-1.309714e-02	1.722918e-02	-1.333568e-02	2.542086e-02		-3.328961e-02	4.379221e-02	-3.389593e-02	6.461339e-02	1.745908e-04
+	Transition dipole moment:	0 -> 21		4.028466e-01	6.174913e-02	1.869918e-02	4.079804e-01		1.023934e+00	1.569507e-01	4.752858e-02	1.036983e+00	4.575104e-02
+	Transition dipole moment:	0 -> 22		-8.601329e-03	-2.077280e-03	-4.300465e-03	9.838290e-03		-2.186240e-02	-5.279921e-03	-1.093069e-02	2.500644e-02	2.798491e-05
+	Transition dipole moment:	0 -> 23		1.363854e-02	-1.117716e-03	2.597930e-04	1.368673e-02		3.466572e-02	-2.840951e-03	6.603281e-04	3.478820e-02	5.484884e-05
+	Transition dipole moment:	0 -> 24		-2.478471e-03	5.419958e-03	1.717469e-02	1.817935e-02		-6.299647e-03	1.377616e-02	4.365371e-02	4.620730e-02	1.021279e-04
+	Transition dipole moment:	0 -> 25		-1.105736e-03	1.531997e-02	-3.839056e-02	4.134923e-02		-2.810501e-03	3.893948e-02	-9.757908e-02	1.050993e-01	5.347373e-04
+	Transition dipole moment:	0 -> 26		-1.993180e-03	6.246820e-04	2.615843e-03	3.347481e-03		-5.066159e-03	1.587784e-03	6.648811e-03	8.508449e-03	3.525913e-06
+	Transition dipole moment:	0 -> 27		3.354249e-03	4.601006e-02	-1.493655e-01	1.563273e-01		8.525652e-03	1.169459e-01	-3.796494e-01	3.973445e-01	7.748274e-03
+	Transition dipole moment:	0 -> 28		-1.924436e-02	8.941509e-02	7.431029e-01	7.487105e-01		-4.891429e-02	2.272705e-01	1.888780e+00	1.903033e+00	1.780844e-01
+	Transition dipole moment:	0 -> 29		-9.485346e-02	6.244805e-01	-8.089179e-02	6.368019e-01		-2.410935e-01	1.587272e+00	-2.056065e-01	1.618589e+00	1.300791e-01
+	Transition dipole moment:	0 -> 30		1.234456e-01	3.129465e-01	1.489131e-02	3.367433e-01		3.137674e-01	7.954308e-01	3.784994e-02	8.559163e-01	3.684438e-02
+	Transition dipole moment:	0 -> 31		4.299735e-02	1.243232e-01	6.373826e-02	1.461766e-01		1.092884e-01	3.159982e-01	1.620065e-01	3.715440e-01	6.962680e-03
+	Transition dipole moment:	0 -> 32		1.073663e-02	-3.119279e-03	1.969313e-02	2.264563e-02		2.728979e-02	-7.928418e-03	5.005496e-02	5.755946e-02	1.686158e-04
+	Transition dipole moment:	0 -> 33		-5.049212e-03	-4.498664e-02	1.043535e-01	1.137495e-01		-1.283382e-02	-1.143447e-01	2.652403e-01	2.891225e-01	4.269706e-03
+	Transition dipole moment:	0 -> 34		3.305217e-02	3.172199e-01	-1.388295e-01	3.478427e-01		8.401024e-02	8.062927e-01	-3.528695e-01	8.841281e-01	4.059669e-02
+	Transition dipole moment:	0 -> 35		-1.494908e-02	-1.471995e-01	-2.666062e-01	3.049099e-01		-3.799678e-02	-3.741440e-01	-6.776454e-01	7.750037e-01	3.121575e-02
+	Transition dipole moment:	0 -> 36		3.954567e-02	4.870303e-04	1.030319e-03	3.956209e-02		1.005151e-01	1.237908e-03	2.618810e-03	1.005568e-01	7.400626e-04
+	Transition dipole moment:	0 -> 37		2.760136e-02	4.405296e-04	5.786873e-03	2.820491e-02		7.015567e-02	1.119715e-03	1.470877e-02	7.168974e-02	3.786909e-04
+	Transition dipole moment:	0 -> 38		5.694093e-02	1.267048e-03	6.591126e-04	5.695884e-02		1.447294e-01	3.220516e-03	1.675298e-03	1.447750e-01	1.551147e-03
+	Transition dipole moment:	0 -> 39		1.083132e+00	-2.032955e-02	-2.610359e-03	1.083326e+00		2.753049e+00	-5.167256e-02	-6.634871e-03	2.753542e+00	5.687665e-01
+	Transition dipole moment:	0 -> 40		2.792473e-02	3.658863e-04	7.821329e-03	2.900169e-02		7.097761e-02	9.299904e-04	1.987984e-02	7.371495e-02	4.171584e-04
+	Transition dipole moment:	0 -> 41		1.032320e-03	4.708500e-03	2.592559e-03	5.473300e-03		2.623897e-03	1.196782e-02	6.589628e-03	1.391174e-02	1.491506e-05
+	Transition dipole moment:	0 -> 42		8.032183e-02	-5.645468e-03	3.350375e-04	8.052068e-02		2.041578e-01	-1.434935e-02	8.515807e-04	2.046632e-01	3.232217e-03
+	Transition dipole moment:	0 -> 43		1.040201e+00	-1.199663e-02	2.954886e-03	1.040274e+00		2.643928e+00	-3.049241e-02	7.510573e-03	2.644114e+00	7.990929e-01
+	Transition dipole moment:	0 -> 44		-3.749651e-02	-1.814612e-02	-2.385025e-01	2.421130e-01		-9.530663e-02	-4.612285e-02	-6.062130e-01	6.153901e-01	4.490230e-02
+	Transition dipole moment:	0 -> 45		-1.547467e-01	-2.241018e-01	1.376219e-02	2.726858e-01		-3.933270e-01	-5.696100e-01	3.498001e-02	6.930983e-01	5.715611e-02
+	Transition dipole moment:	0 -> 46		3.804169e-02	4.191453e-03	4.178408e-03	3.849932e-02		9.669236e-02	1.065361e-02	1.062046e-02	9.785553e-02	1.148549e-03
+	Transition dipole moment:	0 -> 47		-7.926593e-01	3.568011e-02	4.913767e-03	7.934771e-01		-2.014739e+00	9.068981e-02	1.248955e-02	2.016818e+00	4.916563e-01
+	Transition dipole moment:	0 -> 48		2.401292e-03	-4.424909e-03	-6.948841e-03	8.580933e-03		6.103476e-03	-1.124700e-02	-1.766220e-02	2.181056e-02	5.774399e-05
+	Transition dipole moment:	0 -> 49		-1.126068e-03	5.031786e-03	-3.464105e-03	6.211837e-03		-2.862181e-03	1.278953e-02	-8.804879e-03	1.578892e-02	3.039169e-05
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
 	Mulliken charge:	3	0	C	4.000000e+00	-1.533023e-01
@@ -382,19 +382,19 @@ geometry_end |
 	Unpaired electron population:	20	7	H	2.323780e-01
 
 
-	Elapsed time(omp) for the CIS = 0.072443[s].
+	Elapsed time(omp) for the CIS = 0.038700[s].
 **********  DONE: PM3-CIS  **********
 
 
 	Summary for memory usage:
-		Max Heap: 0.266276[MB].
+		Max Heap: 0.367848[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 0.13[s].  <<<<<
+     >>>>>  CPU time: 0.056819[s].  <<<<<
      >>>>>  Elapsed time: 0[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 0.123206[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.0552649[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_pm3_directCIS_singlet_MC.dat
+++ b/test/c2h6_pm3_directCIS_singlet_MC.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:16  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:0  <<<<<
 
 
 **********  START: Parse input  **********
@@ -128,13 +128,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744436e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258139e-02
 
-	Elapsed time(omp) for the SCF = 0.084875[s].
+	Elapsed time(omp) for the SCF = 0.014540[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.116784[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027087[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -297,59 +297,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	48	3.556116e-02	-3.926405e-02	-4.576324e-03	5.317146e-02		9.038747e-02	-9.979927e-02	-1.163186e-02	1.351484e-01
 	Electronic dipole moment:	49	-2.718740e-02	-3.933908e-02	-8.968246e-03	4.865334e-02		-6.910350e-02	-9.998999e-02	-2.279501e-02	1.236645e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.118444e-01	-1.561784e-01	-2.573410e-02	1.938121e-01		-2.842803e-01	-3.969660e-01	-6.540957e-02	4.926212e-01
-	Transition dipole moment:	0 -> 2		3.500864e-02	6.457831e-02	1.359872e+00	1.361854e+00		8.898311e-02	1.641417e-01	3.456449e+00	3.461489e+00
-	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119752e-01	3.419316e+00	-1.872106e-01	3.449129e+00
-	Transition dipole moment:	0 -> 4		-1.749022e-03	-9.050795e-02	-1.317183e-01	1.598263e-01		-4.445571e-03	-2.300483e-01	-3.347945e-01	4.062380e-01
-	Transition dipole moment:	0 -> 5		-2.060249e-02	-1.358927e-02	-1.975793e-02	3.161497e-02		-5.236631e-02	-3.454047e-02	-5.021965e-02	8.035726e-02
-	Transition dipole moment:	0 -> 6		-2.355488e-03	2.308803e-03	1.808612e-02	1.838441e-02		-5.987055e-03	5.868393e-03	4.597035e-02	4.672853e-02
-	Transition dipole moment:	0 -> 7		-6.284093e-02	-5.323691e-03	1.589540e-01	1.710079e-01		-1.597258e-01	-1.353148e-02	4.040208e-01	4.346587e-01
-	Transition dipole moment:	0 -> 8		-1.548297e+00	2.493868e-01	5.129108e-02	1.569092e+00		-3.935380e+00	6.338781e-01	1.303689e-01	3.988235e+00
-	Transition dipole moment:	0 -> 9		5.792669e-02	2.826650e-02	6.839943e-01	6.870245e-01		1.472350e-01	7.184628e-02	1.738540e+00	1.746243e+00
-	Transition dipole moment:	0 -> 10		-1.559158e-01	-6.352135e-01	2.343820e-02	6.544886e-01		-3.962984e-01	-1.614552e+00	5.957398e-02	1.663544e+00
-	Transition dipole moment:	0 -> 11		4.371942e-02	1.174372e-01	-2.539840e-02	1.278592e-01		1.111237e-01	2.984957e-01	-6.455631e-02	3.249856e-01
-	Transition dipole moment:	0 -> 12		-1.835135e-02	-1.988203e-02	-2.396885e-01	2.412108e-01		-4.664449e-02	-5.053510e-02	-6.092276e-01	6.130969e-01
-	Transition dipole moment:	0 -> 13		1.226145e-03	3.436391e-03	-3.688926e-02	3.706926e-02		3.116549e-03	8.734437e-03	-9.376317e-02	9.422067e-02
-	Transition dipole moment:	0 -> 14		-4.024922e-03	7.641114e-03	-4.159243e-03	9.585715e-03		-1.023033e-02	1.942178e-02	-1.057174e-02	2.436446e-02
-	Transition dipole moment:	0 -> 15		-2.384050e-03	-1.768759e-03	2.179608e-03	3.682783e-03		-6.059652e-03	-4.495739e-03	5.540011e-03	9.360704e-03
-	Transition dipole moment:	0 -> 16		7.450206e-03	-3.664228e-02	-6.123607e-01	6.135013e-01		1.893654e-02	-9.313540e-02	-1.556466e+00	1.559365e+00
-	Transition dipole moment:	0 -> 17		-4.651214e-03	-6.666583e-01	4.862223e-02	6.684452e-01		-1.182221e-02	-1.694477e+00	1.235854e-01	1.699019e+00
-	Transition dipole moment:	0 -> 18		4.208700e-03	6.234557e-02	1.747129e-02	6.488397e-02		1.069745e-02	1.584667e-01	4.440761e-02	1.649186e-01
-	Transition dipole moment:	0 -> 19		-2.322641e-03	-2.435729e-02	-2.689451e-02	3.635913e-02		-5.903567e-03	-6.191006e-02	-6.835903e-02	9.241572e-02
-	Transition dipole moment:	0 -> 20		-1.309714e-02	1.722918e-02	-1.333568e-02	2.542086e-02		-3.328961e-02	4.379221e-02	-3.389593e-02	6.461339e-02
-	Transition dipole moment:	0 -> 21		4.028466e-01	6.174913e-02	1.869918e-02	4.079804e-01		1.023934e+00	1.569507e-01	4.752858e-02	1.036983e+00
-	Transition dipole moment:	0 -> 22		-8.601329e-03	-2.077280e-03	-4.300465e-03	9.838290e-03		-2.186240e-02	-5.279921e-03	-1.093069e-02	2.500644e-02
-	Transition dipole moment:	0 -> 23		1.363854e-02	-1.117716e-03	2.597930e-04	1.368673e-02		3.466572e-02	-2.840951e-03	6.603281e-04	3.478820e-02
-	Transition dipole moment:	0 -> 24		-2.478471e-03	5.419958e-03	1.717469e-02	1.817935e-02		-6.299647e-03	1.377616e-02	4.365371e-02	4.620730e-02
-	Transition dipole moment:	0 -> 25		-1.105736e-03	1.531997e-02	-3.839056e-02	4.134923e-02		-2.810501e-03	3.893948e-02	-9.757908e-02	1.050993e-01
-	Transition dipole moment:	0 -> 26		-1.993180e-03	6.246820e-04	2.615843e-03	3.347481e-03		-5.066159e-03	1.587784e-03	6.648811e-03	8.508449e-03
-	Transition dipole moment:	0 -> 27		3.354249e-03	4.601006e-02	-1.493655e-01	1.563273e-01		8.525652e-03	1.169459e-01	-3.796494e-01	3.973445e-01
-	Transition dipole moment:	0 -> 28		-1.924436e-02	8.941509e-02	7.431029e-01	7.487105e-01		-4.891429e-02	2.272705e-01	1.888780e+00	1.903033e+00
-	Transition dipole moment:	0 -> 29		-9.485346e-02	6.244805e-01	-8.089179e-02	6.368019e-01		-2.410935e-01	1.587272e+00	-2.056065e-01	1.618589e+00
-	Transition dipole moment:	0 -> 30		1.234456e-01	3.129465e-01	1.489131e-02	3.367433e-01		3.137674e-01	7.954308e-01	3.784994e-02	8.559163e-01
-	Transition dipole moment:	0 -> 31		4.299735e-02	1.243232e-01	6.373826e-02	1.461766e-01		1.092884e-01	3.159982e-01	1.620065e-01	3.715440e-01
-	Transition dipole moment:	0 -> 32		1.073663e-02	-3.119279e-03	1.969313e-02	2.264563e-02		2.728979e-02	-7.928418e-03	5.005496e-02	5.755946e-02
-	Transition dipole moment:	0 -> 33		-5.049212e-03	-4.498664e-02	1.043535e-01	1.137495e-01		-1.283382e-02	-1.143447e-01	2.652403e-01	2.891225e-01
-	Transition dipole moment:	0 -> 34		3.305217e-02	3.172199e-01	-1.388295e-01	3.478427e-01		8.401024e-02	8.062927e-01	-3.528695e-01	8.841281e-01
-	Transition dipole moment:	0 -> 35		-1.494908e-02	-1.471995e-01	-2.666062e-01	3.049099e-01		-3.799678e-02	-3.741440e-01	-6.776454e-01	7.750037e-01
-	Transition dipole moment:	0 -> 36		3.954567e-02	4.870303e-04	1.030319e-03	3.956209e-02		1.005151e-01	1.237908e-03	2.618810e-03	1.005568e-01
-	Transition dipole moment:	0 -> 37		2.760136e-02	4.405296e-04	5.786873e-03	2.820491e-02		7.015567e-02	1.119715e-03	1.470877e-02	7.168974e-02
-	Transition dipole moment:	0 -> 38		5.694093e-02	1.267048e-03	6.591126e-04	5.695884e-02		1.447294e-01	3.220516e-03	1.675298e-03	1.447750e-01
-	Transition dipole moment:	0 -> 39		1.083132e+00	-2.032955e-02	-2.610359e-03	1.083326e+00		2.753049e+00	-5.167256e-02	-6.634871e-03	2.753542e+00
-	Transition dipole moment:	0 -> 40		2.792473e-02	3.658863e-04	7.821329e-03	2.900169e-02		7.097761e-02	9.299904e-04	1.987984e-02	7.371495e-02
-	Transition dipole moment:	0 -> 41		1.032320e-03	4.708500e-03	2.592559e-03	5.473300e-03		2.623897e-03	1.196782e-02	6.589628e-03	1.391174e-02
-	Transition dipole moment:	0 -> 42		8.032183e-02	-5.645468e-03	3.350375e-04	8.052068e-02		2.041578e-01	-1.434935e-02	8.515807e-04	2.046632e-01
-	Transition dipole moment:	0 -> 43		1.040201e+00	-1.199663e-02	2.954886e-03	1.040274e+00		2.643928e+00	-3.049241e-02	7.510573e-03	2.644114e+00
-	Transition dipole moment:	0 -> 44		-3.749651e-02	-1.814612e-02	-2.385025e-01	2.421130e-01		-9.530663e-02	-4.612285e-02	-6.062130e-01	6.153901e-01
-	Transition dipole moment:	0 -> 45		-1.547467e-01	-2.241018e-01	1.376219e-02	2.726858e-01		-3.933270e-01	-5.696100e-01	3.498001e-02	6.930983e-01
-	Transition dipole moment:	0 -> 46		3.804169e-02	4.191453e-03	4.178408e-03	3.849932e-02		9.669236e-02	1.065361e-02	1.062046e-02	9.785553e-02
-	Transition dipole moment:	0 -> 47		-7.926593e-01	3.568011e-02	4.913767e-03	7.934771e-01		-2.014739e+00	9.068981e-02	1.248955e-02	2.016818e+00
-	Transition dipole moment:	0 -> 48		2.401292e-03	-4.424909e-03	-6.948841e-03	8.580933e-03		6.103476e-03	-1.124700e-02	-1.766220e-02	2.181056e-02
-	Transition dipole moment:	0 -> 49		-1.126068e-03	5.031786e-03	-3.464105e-03	6.211837e-03		-2.862181e-03	1.278953e-02	-8.804879e-03	1.578892e-02
-
-
-	Elapsed time(omp) for the CIS = 0.146300[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.118444e-01	-1.561784e-01	-2.573410e-02	1.938121e-01		-2.842803e-01	-3.969660e-01	-6.540957e-02	4.926212e-01	6.742563e-03
+	Transition dipole moment:	0 -> 2		3.500864e-02	6.457831e-02	1.359872e+00	1.361854e+00		8.898311e-02	1.641417e-01	3.456449e+00	3.461489e+00	3.528302e-01
+	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119752e-01	3.419316e+00	-1.872106e-01	3.449129e+00	3.554947e-01
+	Transition dipole moment:	0 -> 4		-1.749022e-03	-9.050795e-02	-1.317183e-01	1.598263e-01		-4.445571e-03	-2.300483e-01	-3.347945e-01	4.062380e-01	4.997051e-03
+	Transition dipole moment:	0 -> 5		-2.060249e-02	-1.358927e-02	-1.975793e-02	3.161497e-02		-5.236631e-02	-3.454047e-02	-5.021965e-02	8.035726e-02	1.966522e-04
+	Transition dipole moment:	0 -> 6		-2.355488e-03	2.308803e-03	1.808612e-02	1.838441e-02		-5.987055e-03	5.868393e-03	4.597035e-02	4.672853e-02	6.787588e-05
+	Transition dipole moment:	0 -> 7		-6.284093e-02	-5.323691e-03	1.589540e-01	1.710079e-01		-1.597258e-01	-1.353148e-02	4.040208e-01	4.346587e-01	6.301585e-03
+	Transition dipole moment:	0 -> 8		-1.548297e+00	2.493868e-01	5.129108e-02	1.569092e+00		-3.935380e+00	6.338781e-01	1.303689e-01	3.988235e+00	5.330477e-01
+	Transition dipole moment:	0 -> 9		5.792669e-02	2.826650e-02	6.839943e-01	6.870245e-01		1.472350e-01	7.184628e-02	1.738540e+00	1.746243e+00	1.054302e-01
+	Transition dipole moment:	0 -> 10		-1.559158e-01	-6.352135e-01	2.343820e-02	6.544886e-01		-3.962984e-01	-1.614552e+00	5.957398e-02	1.663544e+00	9.717737e-02
+	Transition dipole moment:	0 -> 11		4.371942e-02	1.174372e-01	-2.539840e-02	1.278592e-01		1.111237e-01	2.984957e-01	-6.455631e-02	3.249856e-01	3.733815e-03
+	Transition dipole moment:	0 -> 12		-1.835135e-02	-1.988203e-02	-2.396885e-01	2.412108e-01		-4.664449e-02	-5.053510e-02	-6.092276e-01	6.130969e-01	1.343921e-02
+	Transition dipole moment:	0 -> 13		1.226145e-03	3.436391e-03	-3.688926e-02	3.706926e-02		3.116549e-03	8.734437e-03	-9.376317e-02	9.422067e-02	3.197949e-04
+	Transition dipole moment:	0 -> 14		-4.024922e-03	7.641114e-03	-4.159243e-03	9.585715e-03		-1.023033e-02	1.942178e-02	-1.057174e-02	2.436446e-02	2.209469e-05
+	Transition dipole moment:	0 -> 15		-2.384050e-03	-1.768759e-03	2.179608e-03	3.682783e-03		-6.059652e-03	-4.495739e-03	5.540011e-03	9.360704e-03	3.271759e-06
+	Transition dipole moment:	0 -> 16		7.450206e-03	-3.664228e-02	-6.123607e-01	6.135013e-01		1.893654e-02	-9.313540e-02	-1.556466e+00	1.559365e+00	9.735506e-02
+	Transition dipole moment:	0 -> 17		-4.651214e-03	-6.666583e-01	4.862223e-02	6.684452e-01		-1.182221e-02	-1.694477e+00	1.235854e-01	1.699019e+00	1.173874e-01
+	Transition dipole moment:	0 -> 18		4.208700e-03	6.234557e-02	1.747129e-02	6.488397e-02		1.069745e-02	1.584667e-01	4.440761e-02	1.649186e-01	1.123251e-03
+	Transition dipole moment:	0 -> 19		-2.322641e-03	-2.435729e-02	-2.689451e-02	3.635913e-02		-5.903567e-03	-6.191006e-02	-6.835903e-02	9.241572e-02	3.541591e-04
+	Transition dipole moment:	0 -> 20		-1.309714e-02	1.722918e-02	-1.333568e-02	2.542086e-02		-3.328961e-02	4.379221e-02	-3.389593e-02	6.461339e-02	1.745908e-04
+	Transition dipole moment:	0 -> 21		4.028466e-01	6.174913e-02	1.869918e-02	4.079804e-01		1.023934e+00	1.569507e-01	4.752858e-02	1.036983e+00	4.575104e-02
+	Transition dipole moment:	0 -> 22		-8.601329e-03	-2.077280e-03	-4.300465e-03	9.838290e-03		-2.186240e-02	-5.279921e-03	-1.093069e-02	2.500644e-02	2.798491e-05
+	Transition dipole moment:	0 -> 23		1.363854e-02	-1.117716e-03	2.597930e-04	1.368673e-02		3.466572e-02	-2.840951e-03	6.603281e-04	3.478820e-02	5.484884e-05
+	Transition dipole moment:	0 -> 24		-2.478471e-03	5.419958e-03	1.717469e-02	1.817935e-02		-6.299647e-03	1.377616e-02	4.365371e-02	4.620730e-02	1.021279e-04
+	Transition dipole moment:	0 -> 25		-1.105736e-03	1.531997e-02	-3.839056e-02	4.134923e-02		-2.810501e-03	3.893948e-02	-9.757908e-02	1.050993e-01	5.347373e-04
+	Transition dipole moment:	0 -> 26		-1.993180e-03	6.246820e-04	2.615843e-03	3.347481e-03		-5.066159e-03	1.587784e-03	6.648811e-03	8.508449e-03	3.525913e-06
+	Transition dipole moment:	0 -> 27		3.354249e-03	4.601006e-02	-1.493655e-01	1.563273e-01		8.525652e-03	1.169459e-01	-3.796494e-01	3.973445e-01	7.748274e-03
+	Transition dipole moment:	0 -> 28		-1.924436e-02	8.941509e-02	7.431029e-01	7.487105e-01		-4.891429e-02	2.272705e-01	1.888780e+00	1.903033e+00	1.780844e-01
+	Transition dipole moment:	0 -> 29		-9.485346e-02	6.244805e-01	-8.089179e-02	6.368019e-01		-2.410935e-01	1.587272e+00	-2.056065e-01	1.618589e+00	1.300791e-01
+	Transition dipole moment:	0 -> 30		1.234456e-01	3.129465e-01	1.489131e-02	3.367433e-01		3.137674e-01	7.954308e-01	3.784994e-02	8.559163e-01	3.684438e-02
+	Transition dipole moment:	0 -> 31		4.299735e-02	1.243232e-01	6.373826e-02	1.461766e-01		1.092884e-01	3.159982e-01	1.620065e-01	3.715440e-01	6.962680e-03
+	Transition dipole moment:	0 -> 32		1.073663e-02	-3.119279e-03	1.969313e-02	2.264563e-02		2.728979e-02	-7.928418e-03	5.005496e-02	5.755946e-02	1.686158e-04
+	Transition dipole moment:	0 -> 33		-5.049212e-03	-4.498664e-02	1.043535e-01	1.137495e-01		-1.283382e-02	-1.143447e-01	2.652403e-01	2.891225e-01	4.269706e-03
+	Transition dipole moment:	0 -> 34		3.305217e-02	3.172199e-01	-1.388295e-01	3.478427e-01		8.401024e-02	8.062927e-01	-3.528695e-01	8.841281e-01	4.059669e-02
+	Transition dipole moment:	0 -> 35		-1.494908e-02	-1.471995e-01	-2.666062e-01	3.049099e-01		-3.799678e-02	-3.741440e-01	-6.776454e-01	7.750037e-01	3.121575e-02
+	Transition dipole moment:	0 -> 36		3.954567e-02	4.870303e-04	1.030319e-03	3.956209e-02		1.005151e-01	1.237908e-03	2.618810e-03	1.005568e-01	7.400626e-04
+	Transition dipole moment:	0 -> 37		2.760136e-02	4.405296e-04	5.786873e-03	2.820491e-02		7.015567e-02	1.119715e-03	1.470877e-02	7.168974e-02	3.786909e-04
+	Transition dipole moment:	0 -> 38		5.694093e-02	1.267048e-03	6.591126e-04	5.695884e-02		1.447294e-01	3.220516e-03	1.675298e-03	1.447750e-01	1.551147e-03
+	Transition dipole moment:	0 -> 39		1.083132e+00	-2.032955e-02	-2.610359e-03	1.083326e+00		2.753049e+00	-5.167256e-02	-6.634871e-03	2.753542e+00	5.687665e-01
+	Transition dipole moment:	0 -> 40		2.792473e-02	3.658863e-04	7.821329e-03	2.900169e-02		7.097761e-02	9.299904e-04	1.987984e-02	7.371495e-02	4.171584e-04
+	Transition dipole moment:	0 -> 41		1.032320e-03	4.708500e-03	2.592559e-03	5.473300e-03		2.623897e-03	1.196782e-02	6.589628e-03	1.391174e-02	1.491506e-05
+	Transition dipole moment:	0 -> 42		8.032183e-02	-5.645468e-03	3.350375e-04	8.052068e-02		2.041578e-01	-1.434935e-02	8.515807e-04	2.046632e-01	3.232217e-03
+	Transition dipole moment:	0 -> 43		1.040201e+00	-1.199663e-02	2.954886e-03	1.040274e+00		2.643928e+00	-3.049241e-02	7.510573e-03	2.644114e+00	7.990929e-01
+	Transition dipole moment:	0 -> 44		-3.749651e-02	-1.814612e-02	-2.385025e-01	2.421130e-01		-9.530663e-02	-4.612285e-02	-6.062130e-01	6.153901e-01	4.490230e-02
+	Transition dipole moment:	0 -> 45		-1.547467e-01	-2.241018e-01	1.376219e-02	2.726858e-01		-3.933270e-01	-5.696100e-01	3.498001e-02	6.930983e-01	5.715611e-02
+	Transition dipole moment:	0 -> 46		3.804169e-02	4.191453e-03	4.178408e-03	3.849932e-02		9.669236e-02	1.065361e-02	1.062046e-02	9.785553e-02	1.148549e-03
+	Transition dipole moment:	0 -> 47		-7.926593e-01	3.568011e-02	4.913767e-03	7.934771e-01		-2.014739e+00	9.068981e-02	1.248955e-02	2.016818e+00	4.916563e-01
+	Transition dipole moment:	0 -> 48		2.401292e-03	-4.424909e-03	-6.948841e-03	8.580933e-03		6.103476e-03	-1.124700e-02	-1.766220e-02	2.181056e-02	5.774399e-05
+	Transition dipole moment:	0 -> 49		-1.126068e-03	5.031786e-03	-3.464105e-03	6.211837e-03		-2.862181e-03	1.278953e-02	-8.804879e-03	1.578892e-02	3.039169e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033921[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -438,13 +438,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.876352e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.012179e-02
 
-	Elapsed time(omp) for the SCF = 0.076412[s].
+	Elapsed time(omp) for the SCF = 0.006650[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.113734[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027335[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -607,59 +607,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	48	-2.328768e-02	9.121861e-03	-4.748226e-03	2.545722e-02		-5.919139e-02	2.318546e-02	-1.206879e-02	6.470581e-02
 	Electronic dipole moment:	49	-1.796465e-01	3.049790e-02	3.320986e-02	1.852184e-01		-4.566158e-01	7.751796e-02	8.441107e-02	4.707784e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-9.500629e-02	-1.019393e-01	-7.715642e-02	1.592826e-01		-2.414820e-01	-2.591040e-01	-1.961121e-01	4.048560e-01
-	Transition dipole moment:	0 -> 2		-7.211196e-02	-1.517750e-01	-1.323678e+00	1.334301e+00		-1.832903e-01	-3.857736e-01	-3.364455e+00	3.391456e+00
-	Transition dipole moment:	0 -> 3		-1.447850e-01	-1.330912e+00	1.344386e-01	1.345497e+00		-3.680068e-01	-3.382841e+00	3.417088e-01	3.419913e+00
-	Transition dipole moment:	0 -> 4		-6.557239e-03	-5.887546e-02	-1.984621e-01	2.071148e-01		-1.666684e-02	-1.496465e-01	-5.044405e-01	5.264334e-01
-	Transition dipole moment:	0 -> 5		-6.549123e-02	-1.964711e-02	-1.516025e-01	1.663082e-01		-1.664621e-01	-4.993798e-02	-3.853351e-01	4.227134e-01
-	Transition dipole moment:	0 -> 6		5.544363e-03	-2.436942e-02	4.906101e-02	5.505989e-02		1.409237e-02	-6.194091e-02	1.247007e-01	1.399483e-01
-	Transition dipole moment:	0 -> 7		-9.475232e-02	-2.288001e-03	1.482398e-01	1.759496e-01		-2.408364e-01	-5.815520e-03	3.767880e-01	4.472194e-01
-	Transition dipole moment:	0 -> 8		1.544745e+00	-2.499467e-01	-8.092000e-02	1.566927e+00		3.926352e+00	-6.353012e-01	-2.056782e-01	3.982731e+00
-	Transition dipole moment:	0 -> 9		-9.188242e-02	-5.875238e-02	-6.923500e-01	7.008871e-01		-2.335419e-01	-1.493337e-01	-1.759778e+00	1.781478e+00
-	Transition dipole moment:	0 -> 10		-1.551170e-01	-6.384066e-01	4.580449e-02	6.585759e-01		-3.942681e-01	-1.622668e+00	1.164234e-01	1.673933e+00
-	Transition dipole moment:	0 -> 11		3.566401e-02	1.046600e-01	-6.474439e-02	1.281307e-01		9.064890e-02	2.660193e-01	-1.645639e-01	3.256758e-01
-	Transition dipole moment:	0 -> 12		-4.317563e-02	-3.681830e-02	-1.947123e-01	2.028117e-01		-1.097415e-01	-9.358280e-02	-4.949093e-01	5.154961e-01
-	Transition dipole moment:	0 -> 13		-8.015818e-03	1.933822e-02	-6.406290e-02	6.739641e-02		-2.037418e-02	4.915287e-02	-1.628317e-01	1.713046e-01
-	Transition dipole moment:	0 -> 14		-4.221321e-04	2.208040e-03	-2.657346e-03	3.480679e-03		-1.072953e-03	5.612280e-03	-6.754302e-03	8.847006e-03
-	Transition dipole moment:	0 -> 15		-2.480954e-03	6.958491e-03	1.343130e-02	1.532891e-02		-6.305958e-03	1.768672e-02	3.413897e-02	3.896222e-02
-	Transition dipole moment:	0 -> 16		2.409172e-02	-1.048332e-01	-5.915453e-01	6.012456e-01		6.123506e-02	-2.664594e-01	-1.503559e+00	1.528214e+00
-	Transition dipole moment:	0 -> 17		-8.993332e-03	-6.486703e-01	1.016991e-01	6.566558e-01		-2.285878e-02	-1.648756e+00	2.584934e-01	1.669053e+00
-	Transition dipole moment:	0 -> 18		2.393755e-02	8.091938e-02	1.685549e-02	8.605266e-02		6.084320e-02	2.056766e-01	4.284239e-02	2.187241e-01
-	Transition dipole moment:	0 -> 19		8.388618e-02	3.884124e-02	-8.204593e-02	1.236004e-01		2.132174e-01	9.872461e-02	-2.085400e-01	3.141610e-01
-	Transition dipole moment:	0 -> 20		-3.291840e-02	1.370695e-02	-6.506166e-03	3.624682e-02		-8.367025e-02	3.483959e-02	-1.653703e-02	9.213024e-02
-	Transition dipole moment:	0 -> 21		3.818283e-01	5.264551e-02	5.105715e-02	3.888074e-01		9.705108e-01	1.338116e-01	1.297744e-01	9.882501e-01
-	Transition dipole moment:	0 -> 22		-1.809001e-02	5.701674e-03	-1.292145e-02	2.295041e-02		-4.598022e-02	1.449221e-02	-3.284306e-02	5.833414e-02
-	Transition dipole moment:	0 -> 23		-1.645244e-02	-3.674810e-03	7.860825e-03	1.860053e-02		-4.181794e-02	-9.340438e-03	1.998023e-02	4.727783e-02
-	Transition dipole moment:	0 -> 24		-4.449829e-03	1.740536e-02	-7.023282e-02	7.249412e-02		-1.131034e-02	4.424003e-02	-1.785141e-01	1.842617e-01
-	Transition dipole moment:	0 -> 25		2.544195e-04	-3.282357e-02	6.624378e-02	7.393031e-02		6.466701e-04	-8.342922e-02	1.683749e-01	1.879121e-01
-	Transition dipole moment:	0 -> 26		2.324666e-03	-8.023411e-02	2.418022e-02	8.383078e-02		5.908714e-03	-2.039348e-01	6.146001e-02	2.130766e-01
-	Transition dipole moment:	0 -> 27		3.490228e-03	1.245223e-01	3.415292e-02	1.291681e-01		8.871276e-03	3.165042e-01	8.680807e-02	3.283127e-01
-	Transition dipole moment:	0 -> 28		-4.794423e-02	2.250254e-01	7.107878e-01	7.470973e-01		-1.218621e-01	5.719576e-01	1.806643e+00	1.898932e+00
-	Transition dipole moment:	0 -> 29		-5.493526e-02	5.941982e-01	-2.249876e-01	6.377373e-01		-1.396315e-01	1.510302e+00	-5.718615e-01	1.620967e+00
-	Transition dipole moment:	0 -> 30		1.493815e-01	2.378767e-01	1.494170e-01	3.181597e-01		3.796900e-01	6.046223e-01	3.797803e-01	8.086815e-01
-	Transition dipole moment:	0 -> 31		-1.831286e-02	2.517123e-02	5.460952e-02	6.285819e-02		-4.654665e-02	6.397890e-02	1.388036e-01	1.597696e-01
-	Transition dipole moment:	0 -> 32		1.283127e-02	-5.841736e-02	-2.326308e-02	6.417476e-02		3.261384e-02	-1.484821e-01	-5.912886e-02	1.631160e-01
-	Transition dipole moment:	0 -> 33		-6.581463e-03	-1.767506e-01	9.715903e-02	2.018018e-01		-1.672841e-02	-4.492553e-01	2.469537e-01	5.129291e-01
-	Transition dipole moment:	0 -> 34		1.871994e-02	3.071297e-01	-1.289803e-01	3.336390e-01		4.758136e-02	7.806460e-01	-3.278353e-01	8.480260e-01
-	Transition dipole moment:	0 -> 35		-1.023493e-02	-8.825009e-02	-2.462028e-01	2.617416e-01		-2.601460e-02	-2.243094e-01	-6.257853e-01	6.652809e-01
-	Transition dipole moment:	0 -> 36		7.968680e-02	2.445597e-03	1.516432e-03	7.973874e-02		2.025437e-01	6.216089e-03	3.854387e-03	2.026757e-01
-	Transition dipole moment:	0 -> 37		-1.134560e-02	-1.027945e-03	7.870803e-03	1.384662e-02		-2.883764e-02	-2.612776e-03	2.000559e-02	3.519460e-02
-	Transition dipole moment:	0 -> 38		1.119224e-01	6.096523e-03	-4.844956e-03	1.121930e-01		2.844784e-01	1.549582e-02	-1.231465e-02	2.851662e-01
-	Transition dipole moment:	0 -> 39		1.081303e+00	-2.759982e-02	-1.009699e-02	1.081703e+00		2.748400e+00	-7.015175e-02	-2.566400e-02	2.749415e+00
-	Transition dipole moment:	0 -> 40		5.431933e-02	1.456002e-03	1.096069e-02	5.543326e-02		1.380660e-01	3.700789e-03	2.785929e-02	1.408973e-01
-	Transition dipole moment:	0 -> 41		1.087410e-01	-6.240039e-03	-1.745014e-03	1.089339e-01		2.763922e-01	-1.586060e-02	-4.435385e-03	2.768824e-01
-	Transition dipole moment:	0 -> 42		-3.900937e-02	6.581413e-03	1.364236e-03	3.958418e-02		-9.915195e-02	1.672829e-02	3.467543e-03	1.006130e-01
-	Transition dipole moment:	0 -> 43		1.041912e+00	-1.490452e-02	5.656700e-03	1.042034e+00		2.648276e+00	-3.788351e-02	1.437790e-02	2.648586e+00
-	Transition dipole moment:	0 -> 44		-9.490343e-02	-6.295306e-02	-2.287321e-01	2.555154e-01		-2.412205e-01	-1.600108e-01	-5.813790e-01	6.494554e-01
-	Transition dipole moment:	0 -> 45		-1.056278e-01	-2.092440e-01	5.069894e-02	2.398139e-01		-2.684792e-01	-5.318454e-01	1.288639e-01	6.095462e-01
-	Transition dipole moment:	0 -> 46		4.262376e-02	7.065678e-03	-1.549567e-02	4.590016e-02		1.083388e-01	1.795917e-02	-3.938606e-02	1.166666e-01
-	Transition dipole moment:	0 -> 47		-7.872122e-01	3.167768e-02	1.465751e-02	7.879856e-01		-2.000894e+00	8.051664e-02	3.725568e-02	2.002860e+00
-	Transition dipole moment:	0 -> 48		1.336909e-01	-7.848107e-03	-1.363686e-02	1.346136e-01		3.398085e-01	-1.994790e-02	-3.466144e-02	3.421537e-01
-	Transition dipole moment:	0 -> 49		-4.409849e-02	1.991879e-02	-5.459778e-03	4.869543e-02		-1.120872e-01	5.062852e-02	-1.387737e-02	1.237714e-01
-
-
-	Elapsed time(omp) for the CIS = 0.141730[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-9.500629e-02	-1.019393e-01	-7.715642e-02	1.592826e-01		-2.414820e-01	-2.591040e-01	-1.961121e-01	4.048560e-01	4.564009e-03
+	Transition dipole moment:	0 -> 2		-7.211196e-02	-1.517750e-01	-1.323678e+00	1.334301e+00		-1.832903e-01	-3.857736e-01	-3.364455e+00	3.391456e+00	3.399705e-01
+	Transition dipole moment:	0 -> 3		-1.447850e-01	-1.330912e+00	1.344386e-01	1.345497e+00		-3.680068e-01	-3.382841e+00	3.417088e-01	3.419913e+00	3.490553e-01
+	Transition dipole moment:	0 -> 4		-6.557239e-03	-5.887546e-02	-1.984621e-01	2.071148e-01		-1.666684e-02	-1.496465e-01	-5.044405e-01	5.264334e-01	8.419817e-03
+	Transition dipole moment:	0 -> 5		-6.549123e-02	-1.964711e-02	-1.516025e-01	1.663082e-01		-1.664621e-01	-4.993798e-02	-3.853351e-01	4.227134e-01	5.476193e-03
+	Transition dipole moment:	0 -> 6		5.544363e-03	-2.436942e-02	4.906101e-02	5.505989e-02		1.409237e-02	-6.194091e-02	1.247007e-01	1.399483e-01	6.080843e-04
+	Transition dipole moment:	0 -> 7		-9.475232e-02	-2.288001e-03	1.482398e-01	1.759496e-01		-2.408364e-01	-5.815520e-03	3.767880e-01	4.472194e-01	6.697572e-03
+	Transition dipole moment:	0 -> 8		1.544745e+00	-2.499467e-01	-8.092000e-02	1.566927e+00		3.926352e+00	-6.353012e-01	-2.056782e-01	3.982731e+00	5.322659e-01
+	Transition dipole moment:	0 -> 9		-9.188242e-02	-5.875238e-02	-6.923500e-01	7.008871e-01		-2.335419e-01	-1.493337e-01	-1.759778e+00	1.781478e+00	1.102674e-01
+	Transition dipole moment:	0 -> 10		-1.551170e-01	-6.384066e-01	4.580449e-02	6.585759e-01		-3.942681e-01	-1.622668e+00	1.164234e-01	1.673933e+00	9.826723e-02
+	Transition dipole moment:	0 -> 11		3.566401e-02	1.046600e-01	-6.474439e-02	1.281307e-01		9.064890e-02	2.660193e-01	-1.645639e-01	3.256758e-01	3.760324e-03
+	Transition dipole moment:	0 -> 12		-4.317563e-02	-3.681830e-02	-1.947123e-01	2.028117e-01		-1.097415e-01	-9.358280e-02	-4.949093e-01	5.154961e-01	9.534715e-03
+	Transition dipole moment:	0 -> 13		-8.015818e-03	1.933822e-02	-6.406290e-02	6.739641e-02		-2.037418e-02	4.915287e-02	-1.628317e-01	1.713046e-01	1.061502e-03
+	Transition dipole moment:	0 -> 14		-4.221321e-04	2.208040e-03	-2.657346e-03	3.480679e-03		-1.072953e-03	5.612280e-03	-6.754302e-03	8.847006e-03	2.921558e-06
+	Transition dipole moment:	0 -> 15		-2.480954e-03	6.958491e-03	1.343130e-02	1.532891e-02		-6.305958e-03	1.768672e-02	3.413897e-02	3.896222e-02	5.702532e-05
+	Transition dipole moment:	0 -> 16		2.409172e-02	-1.048332e-01	-5.915453e-01	6.012456e-01		6.123506e-02	-2.664594e-01	-1.503559e+00	1.528214e+00	9.388012e-02
+	Transition dipole moment:	0 -> 17		-8.993332e-03	-6.486703e-01	1.016991e-01	6.566558e-01		-2.285878e-02	-1.648756e+00	2.584934e-01	1.669053e+00	1.133613e-01
+	Transition dipole moment:	0 -> 18		2.393755e-02	8.091938e-02	1.685549e-02	8.605266e-02		6.084320e-02	2.056766e-01	4.284239e-02	2.187241e-01	1.980322e-03
+	Transition dipole moment:	0 -> 19		8.388618e-02	3.884124e-02	-8.204593e-02	1.236004e-01		2.132174e-01	9.872461e-02	-2.085400e-01	3.141610e-01	4.121414e-03
+	Transition dipole moment:	0 -> 20		-3.291840e-02	1.370695e-02	-6.506166e-03	3.624682e-02		-8.367025e-02	3.483959e-02	-1.653703e-02	9.213024e-02	3.551799e-04
+	Transition dipole moment:	0 -> 21		3.818283e-01	5.264551e-02	5.105715e-02	3.888074e-01		9.705108e-01	1.338116e-01	1.297744e-01	9.882501e-01	4.172489e-02
+	Transition dipole moment:	0 -> 22		-1.809001e-02	5.701674e-03	-1.292145e-02	2.295041e-02		-4.598022e-02	1.449221e-02	-3.284306e-02	5.833414e-02	1.530014e-04
+	Transition dipole moment:	0 -> 23		-1.645244e-02	-3.674810e-03	7.860825e-03	1.860053e-02		-4.181794e-02	-9.340438e-03	1.998023e-02	4.727783e-02	1.011111e-04
+	Transition dipole moment:	0 -> 24		-4.449829e-03	1.740536e-02	-7.023282e-02	7.249412e-02		-1.131034e-02	4.424003e-02	-1.785141e-01	1.842617e-01	1.633893e-03
+	Transition dipole moment:	0 -> 25		2.544195e-04	-3.282357e-02	6.624378e-02	7.393031e-02		6.466701e-04	-8.342922e-02	1.683749e-01	1.879121e-01	1.714102e-03
+	Transition dipole moment:	0 -> 26		2.324666e-03	-8.023411e-02	2.418022e-02	8.383078e-02		5.908714e-03	-2.039348e-01	6.146001e-02	2.130766e-01	2.216994e-03
+	Transition dipole moment:	0 -> 27		3.490228e-03	1.245223e-01	3.415292e-02	1.291681e-01		8.871276e-03	3.165042e-01	8.680807e-02	3.283127e-01	5.288649e-03
+	Transition dipole moment:	0 -> 28		-4.794423e-02	2.250254e-01	7.107878e-01	7.470973e-01		-1.218621e-01	5.719576e-01	1.806643e+00	1.898932e+00	1.783259e-01
+	Transition dipole moment:	0 -> 29		-5.493526e-02	5.941982e-01	-2.249876e-01	6.377373e-01		-1.396315e-01	1.510302e+00	-5.718615e-01	1.620967e+00	1.309821e-01
+	Transition dipole moment:	0 -> 30		1.493815e-01	2.378767e-01	1.494170e-01	3.181597e-01		3.796900e-01	6.046223e-01	3.797803e-01	8.086815e-01	3.297216e-02
+	Transition dipole moment:	0 -> 31		-1.831286e-02	2.517123e-02	5.460952e-02	6.285819e-02		-4.654665e-02	6.397890e-02	1.388036e-01	1.597696e-01	1.295125e-03
+	Transition dipole moment:	0 -> 32		1.283127e-02	-5.841736e-02	-2.326308e-02	6.417476e-02		3.261384e-02	-1.484821e-01	-5.912886e-02	1.631160e-01	1.353944e-03
+	Transition dipole moment:	0 -> 33		-6.581463e-03	-1.767506e-01	9.715903e-02	2.018018e-01		-1.672841e-02	-4.492553e-01	2.469537e-01	5.129291e-01	1.349566e-02
+	Transition dipole moment:	0 -> 34		1.871994e-02	3.071297e-01	-1.289803e-01	3.336390e-01		4.758136e-02	7.806460e-01	-3.278353e-01	8.480260e-01	3.741166e-02
+	Transition dipole moment:	0 -> 35		-1.023493e-02	-8.825009e-02	-2.462028e-01	2.617416e-01		-2.601460e-02	-2.243094e-01	-6.257853e-01	6.652809e-01	2.309589e-02
+	Transition dipole moment:	0 -> 36		7.968680e-02	2.445597e-03	1.516432e-03	7.973874e-02		2.025437e-01	6.216089e-03	3.854387e-03	2.026757e-01	3.018803e-03
+	Transition dipole moment:	0 -> 37		-1.134560e-02	-1.027945e-03	7.870803e-03	1.384662e-02		-2.883764e-02	-2.612776e-03	2.000559e-02	3.519460e-02	9.176892e-05
+	Transition dipole moment:	0 -> 38		1.119224e-01	6.096523e-03	-4.844956e-03	1.121930e-01		2.844784e-01	1.549582e-02	-1.231465e-02	2.851662e-01	6.041094e-03
+	Transition dipole moment:	0 -> 39		1.081303e+00	-2.759982e-02	-1.009699e-02	1.081703e+00		2.748400e+00	-7.015175e-02	-2.566400e-02	2.749415e+00	5.699556e-01
+	Transition dipole moment:	0 -> 40		5.431933e-02	1.456002e-03	1.096069e-02	5.543326e-02		1.380660e-01	3.700789e-03	2.785929e-02	1.408973e-01	1.532320e-03
+	Transition dipole moment:	0 -> 41		1.087410e-01	-6.240039e-03	-1.745014e-03	1.089339e-01		2.763922e-01	-1.586060e-02	-4.435385e-03	2.768824e-01	5.935158e-03
+	Transition dipole moment:	0 -> 42		-3.900937e-02	6.581413e-03	1.364236e-03	3.958418e-02		-9.915195e-02	1.672829e-02	3.467543e-03	1.006130e-01	7.840328e-04
+	Transition dipole moment:	0 -> 43		1.041912e+00	-1.490452e-02	5.656700e-03	1.042034e+00		2.648276e+00	-3.788351e-02	1.437790e-02	2.648586e+00	8.043063e-01
+	Transition dipole moment:	0 -> 44		-9.490343e-02	-6.295306e-02	-2.287321e-01	2.555154e-01		-2.412205e-01	-1.600108e-01	-5.813790e-01	6.494554e-01	5.020920e-02
+	Transition dipole moment:	0 -> 45		-1.056278e-01	-2.092440e-01	5.069894e-02	2.398139e-01		-2.684792e-01	-5.318454e-01	1.288639e-01	6.095462e-01	4.434236e-02
+	Transition dipole moment:	0 -> 46		4.262376e-02	7.065678e-03	-1.549567e-02	4.590016e-02		1.083388e-01	1.795917e-02	-3.938606e-02	1.166666e-01	1.638767e-03
+	Transition dipole moment:	0 -> 47		-7.872122e-01	3.167768e-02	1.465751e-02	7.879856e-01		-2.000894e+00	8.051664e-02	3.725568e-02	2.002860e+00	4.866071e-01
+	Transition dipole moment:	0 -> 48		1.336909e-01	-7.848107e-03	-1.363686e-02	1.346136e-01		3.398085e-01	-1.994790e-02	-3.466144e-02	3.421537e-01	1.427472e-02
+	Transition dipole moment:	0 -> 49		-4.409849e-02	1.991879e-02	-5.459778e-03	4.869543e-02		-1.120872e-01	5.062852e-02	-1.387737e-02	1.237714e-01	1.872893e-03
+
+
+	Elapsed time(omp) for the CIS = 0.033669[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -744,13 +744,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.956620e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.000514e-02
 
-	Elapsed time(omp) for the SCF = 0.076034[s].
+	Elapsed time(omp) for the SCF = 0.005479[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.114697[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026877[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -913,59 +913,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	48	8.071540e-02	2.210674e-02	-3.685638e-02	9.144439e-02		2.051581e-01	5.618973e-02	-9.367959e-02	2.324285e-01
 	Electronic dipole moment:	49	-7.021766e-02	5.391778e-02	6.854983e-03	8.879548e-02		-1.784755e-01	1.370454e-01	1.742363e-02	2.256957e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-9.532306e-02	-1.088643e-01	-1.083953e-01	1.807968e-01		-2.422871e-01	-2.767056e-01	-2.755135e-01	4.595397e-01
-	Transition dipole moment:	0 -> 2		-1.231737e-01	-3.692097e-01	-1.290998e+00	1.348393e+00		-3.130764e-01	-9.384377e-01	-3.281391e+00	3.427274e+00
-	Transition dipole moment:	0 -> 3		1.461383e-01	1.281068e+00	-3.354970e-01	1.332310e+00		3.714466e-01	3.256150e+00	-8.527484e-01	3.386394e+00
-	Transition dipole moment:	0 -> 4		1.475049e-03	-7.859381e-02	2.119134e-01	2.260231e-01		3.749201e-03	-1.997656e-01	5.386302e-01	5.744936e-01
-	Transition dipole moment:	0 -> 5		7.425876e-02	1.157567e-02	1.785448e-01	1.937179e-01		1.887470e-01	2.942241e-02	4.538158e-01	4.923818e-01
-	Transition dipole moment:	0 -> 6		1.668752e-02	-4.137240e-02	5.781696e-02	7.302704e-02		4.241546e-02	-1.051582e-01	1.469561e-01	1.856163e-01
-	Transition dipole moment:	0 -> 7		-3.255059e-02	-2.436809e-02	1.525295e-01	1.578562e-01		-8.273536e-02	-6.193753e-02	3.876913e-01	4.012306e-01
-	Transition dipole moment:	0 -> 8		1.532828e+00	-2.885260e-01	-1.403891e-01	1.566052e+00		3.896060e+00	-7.333600e-01	-3.568336e-01	3.980507e+00
-	Transition dipole moment:	0 -> 9		-1.732721e-01	-1.784647e-01	-6.655901e-01	7.105512e-01		-4.404137e-01	-4.536122e-01	-1.691762e+00	1.806041e+00
-	Transition dipole moment:	0 -> 10		-1.469033e-01	-5.849453e-01	1.784660e-01	6.289608e-01		-3.733910e-01	-1.486783e+00	4.536154e-01	1.598659e+00
-	Transition dipole moment:	0 -> 11		6.161218e-02	1.599387e-01	-7.470961e-02	1.869705e-01		1.566026e-01	4.065236e-01	-1.898929e-01	4.752317e-01
-	Transition dipole moment:	0 -> 12		-5.737456e-02	-6.417104e-02	-2.023977e-01	2.199422e-01		-1.458316e-01	-1.631065e-01	-5.144437e-01	5.590375e-01
-	Transition dipole moment:	0 -> 13		1.281918e-02	-3.162007e-02	8.079245e-02	8.770165e-02		3.258310e-02	-8.037021e-02	2.053540e-01	2.229154e-01
-	Transition dipole moment:	0 -> 14		5.063421e-03	1.341957e-02	-1.928419e-03	1.447211e-02		1.286993e-02	3.410915e-02	-4.901552e-03	3.678443e-02
-	Transition dipole moment:	0 -> 15		3.610845e-05	1.677386e-03	-7.395263e-03	7.583195e-03		9.177854e-05	4.263491e-03	-1.879689e-02	1.927456e-02
-	Transition dipole moment:	0 -> 16		3.057133e-02	-1.644240e-01	-5.760077e-01	5.997956e-01		7.770459e-02	-4.179243e-01	-1.464066e+00	1.524529e+00
-	Transition dipole moment:	0 -> 17		-3.957489e-03	-6.410406e-01	1.631055e-01	6.614772e-01		-1.005894e-02	-1.629363e+00	4.145729e-01	1.681308e+00
-	Transition dipole moment:	0 -> 18		-1.561901e-02	2.467302e-02	-6.714909e-03	2.996333e-02		-3.969958e-02	6.271256e-02	-1.706760e-02	7.615921e-02
-	Transition dipole moment:	0 -> 19		9.114800e-02	7.464283e-02	-7.058594e-02	1.373386e-01		2.316752e-01	1.897232e-01	-1.794116e-01	3.490799e-01
-	Transition dipole moment:	0 -> 20		-5.302008e-02	1.601576e-02	2.570203e-02	6.105921e-02		-1.347636e-01	4.070800e-02	6.532805e-02	1.551971e-01
-	Transition dipole moment:	0 -> 21		3.853209e-01	6.994536e-02	6.894295e-02	3.976402e-01		9.793883e-01	1.777834e-01	1.752355e-01	1.010701e+00
-	Transition dipole moment:	0 -> 22		-3.072552e-02	9.892285e-03	-1.968510e-03	3.233868e-02		-7.809651e-02	2.514369e-02	-5.003455e-03	8.219674e-02
-	Transition dipole moment:	0 -> 23		-1.995757e-02	-3.437848e-03	1.055194e-02	2.283565e-02		-5.072708e-02	-8.738140e-03	2.682036e-02	5.804243e-02
-	Transition dipole moment:	0 -> 24		8.761159e-04	-2.291716e-02	-1.432396e-01	1.450639e-01		2.226865e-03	-5.824962e-02	-3.640787e-01	3.687157e-01
-	Transition dipole moment:	0 -> 25		1.062920e-03	-4.439423e-02	1.225255e-01	1.303245e-01		2.701674e-03	-1.128389e-01	3.114288e-01	3.312519e-01
-	Transition dipole moment:	0 -> 26		1.207139e-02	-1.264587e-01	-8.480934e-02	1.527421e-01		3.068242e-02	-3.214259e-01	-2.155639e-01	3.882316e-01
-	Transition dipole moment:	0 -> 27		1.910036e-03	1.161655e-01	1.142091e-01	1.629165e-01		4.854828e-03	2.952633e-01	2.902907e-01	4.140926e-01
-	Transition dipole moment:	0 -> 28		-5.907013e-02	2.957425e-01	6.553586e-01	7.214207e-01		-1.501413e-01	7.517026e-01	1.665756e+00	1.833669e+00
-	Transition dipole moment:	0 -> 29		-3.328460e-02	5.562263e-01	-3.024115e-01	6.339939e-01		-8.460102e-02	1.413786e+00	-7.686536e-01	1.611452e+00
-	Transition dipole moment:	0 -> 30		1.515817e-01	1.877825e-01	1.860171e-01	3.046992e-01		3.852822e-01	4.772955e-01	4.728085e-01	7.744684e-01
-	Transition dipole moment:	0 -> 31		1.116537e-02	1.019461e-02	-7.133071e-02	7.291547e-02		2.837955e-02	2.591212e-02	-1.813046e-01	1.853327e-01
-	Transition dipole moment:	0 -> 32		-2.458513e-02	-3.993261e-02	8.211026e-02	9.455758e-02		-6.248917e-02	-1.014986e-01	2.087035e-01	2.403414e-01
-	Transition dipole moment:	0 -> 33		-5.825058e-03	-2.085107e-01	1.124989e-01	2.369951e-01		-1.480582e-02	-5.299815e-01	2.859438e-01	6.023815e-01
-	Transition dipole moment:	0 -> 34		1.472073e-02	3.292476e-01	-1.023025e-01	3.450891e-01		3.741636e-02	8.368640e-01	-2.600272e-01	8.771291e-01
-	Transition dipole moment:	0 -> 35		1.057005e-02	6.876951e-02	2.465553e-01	2.561845e-01		2.686640e-02	1.747947e-01	6.266813e-01	6.511562e-01
-	Transition dipole moment:	0 -> 36		-7.157960e-02	-3.457936e-03	-1.676255e-04	7.166327e-02		-1.819372e-01	-8.789198e-03	-4.260617e-04	1.821499e-01
-	Transition dipole moment:	0 -> 37		-3.118518e-02	2.529122e-03	6.439595e-03	3.194339e-02		-7.926484e-02	6.428388e-03	1.636782e-02	8.119202e-02
-	Transition dipole moment:	0 -> 38		9.626671e-02	7.499510e-03	-4.736642e-03	9.667450e-02		2.446856e-01	1.906186e-02	-1.203935e-02	2.457221e-01
-	Transition dipole moment:	0 -> 39		1.071551e+00	-3.396129e-02	-1.230870e-02	1.072160e+00		2.723612e+00	-8.632099e-02	-3.128561e-02	2.725159e+00
-	Transition dipole moment:	0 -> 40		-9.932406e-02	-3.569555e-03	-1.206705e-02	1.001181e-01		-2.524566e-01	-9.072906e-03	-3.067139e-02	2.544748e-01
-	Transition dipole moment:	0 -> 41		9.034633e-02	-4.567090e-03	-1.956419e-03	9.048284e-02		2.296375e-01	-1.160839e-02	-4.972722e-03	2.299845e-01
-	Transition dipole moment:	0 -> 42		-6.175296e-02	9.588050e-03	1.793532e-03	6.251860e-02		-1.569604e-01	2.437040e-02	4.558704e-03	1.589065e-01
-	Transition dipole moment:	0 -> 43		1.037253e+00	-1.431402e-02	7.615476e-03	1.037380e+00		2.636436e+00	-3.638263e-02	1.935661e-02	2.636758e+00
-	Transition dipole moment:	0 -> 44		-1.416336e-01	-8.973329e-02	-2.261826e-01	2.815506e-01		-3.599968e-01	-2.280793e-01	-5.748990e-01	7.156303e-01
-	Transition dipole moment:	0 -> 45		-1.027764e-01	-1.980451e-01	8.124192e-02	2.374555e-01		-2.612315e-01	-5.033806e-01	2.064964e-01	6.035517e-01
-	Transition dipole moment:	0 -> 46		5.812721e-02	-7.770536e-03	-2.587930e-02	6.410063e-02		1.477447e-01	-1.975074e-02	-6.577862e-02	1.629276e-01
-	Transition dipole moment:	0 -> 47		-7.676772e-01	3.898727e-02	1.524206e-02	7.688177e-01		-1.951241e+00	9.909577e-02	3.874145e-02	1.954140e+00
-	Transition dipole moment:	0 -> 48		-1.889892e-01	8.120308e-03	2.339171e-02	1.906044e-01		-4.803627e-01	2.063977e-02	5.945581e-02	4.844681e-01
-	Transition dipole moment:	0 -> 49		-2.761028e-02	1.912675e-02	-1.578978e-03	3.362519e-02		-7.017836e-02	4.861535e-02	-4.013362e-03	8.546673e-02
-
-
-	Elapsed time(omp) for the CIS = 0.143661[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-9.532306e-02	-1.088643e-01	-1.083953e-01	1.807968e-01		-2.422871e-01	-2.767056e-01	-2.755135e-01	4.595397e-01	5.871138e-03
+	Transition dipole moment:	0 -> 2		-1.231737e-01	-3.692097e-01	-1.290998e+00	1.348393e+00		-3.130764e-01	-9.384377e-01	-3.281391e+00	3.427274e+00	3.469737e-01
+	Transition dipole moment:	0 -> 3		1.461383e-01	1.281068e+00	-3.354970e-01	1.332310e+00		3.714466e-01	3.256150e+00	-8.527484e-01	3.386394e+00	3.418032e-01
+	Transition dipole moment:	0 -> 4		1.475049e-03	-7.859381e-02	2.119134e-01	2.260231e-01		3.749201e-03	-1.997656e-01	5.386302e-01	5.744936e-01	9.975226e-03
+	Transition dipole moment:	0 -> 5		7.425876e-02	1.157567e-02	1.785448e-01	1.937179e-01		1.887470e-01	2.942241e-02	4.538158e-01	4.923818e-01	7.435141e-03
+	Transition dipole moment:	0 -> 6		1.668752e-02	-4.137240e-02	5.781696e-02	7.302704e-02		4.241546e-02	-1.051582e-01	1.469561e-01	1.856163e-01	1.069063e-03
+	Transition dipole moment:	0 -> 7		-3.255059e-02	-2.436809e-02	1.525295e-01	1.578562e-01		-8.273536e-02	-6.193753e-02	3.876913e-01	4.012306e-01	5.379333e-03
+	Transition dipole moment:	0 -> 8		1.532828e+00	-2.885260e-01	-1.403891e-01	1.566052e+00		3.896060e+00	-7.333600e-01	-3.568336e-01	3.980507e+00	5.309107e-01
+	Transition dipole moment:	0 -> 9		-1.732721e-01	-1.784647e-01	-6.655901e-01	7.105512e-01		-4.404137e-01	-4.536122e-01	-1.691762e+00	1.806041e+00	1.132249e-01
+	Transition dipole moment:	0 -> 10		-1.469033e-01	-5.849453e-01	1.784660e-01	6.289608e-01		-3.733910e-01	-1.486783e+00	4.536154e-01	1.598659e+00	8.946700e-02
+	Transition dipole moment:	0 -> 11		6.161218e-02	1.599387e-01	-7.470961e-02	1.869705e-01		1.566026e-01	4.065236e-01	-1.898929e-01	4.752317e-01	7.978487e-03
+	Transition dipole moment:	0 -> 12		-5.737456e-02	-6.417104e-02	-2.023977e-01	2.199422e-01		-1.458316e-01	-1.631065e-01	-5.144437e-01	5.590375e-01	1.121230e-02
+	Transition dipole moment:	0 -> 13		1.281918e-02	-3.162007e-02	8.079245e-02	8.770165e-02		3.258310e-02	-8.037021e-02	2.053540e-01	2.229154e-01	1.794530e-03
+	Transition dipole moment:	0 -> 14		5.063421e-03	1.341957e-02	-1.928419e-03	1.447211e-02		1.286993e-02	3.410915e-02	-4.901552e-03	3.678443e-02	5.037314e-05
+	Transition dipole moment:	0 -> 15		3.610845e-05	1.677386e-03	-7.395263e-03	7.583195e-03		9.177854e-05	4.263491e-03	-1.879689e-02	1.927456e-02	1.393850e-05
+	Transition dipole moment:	0 -> 16		3.057133e-02	-1.644240e-01	-5.760077e-01	5.997956e-01		7.770459e-02	-4.179243e-01	-1.464066e+00	1.524529e+00	9.317317e-02
+	Transition dipole moment:	0 -> 17		-3.957489e-03	-6.410406e-01	1.631055e-01	6.614772e-01		-1.005894e-02	-1.629363e+00	4.145729e-01	1.681308e+00	1.148450e-01
+	Transition dipole moment:	0 -> 18		-1.561901e-02	2.467302e-02	-6.714909e-03	2.996333e-02		-3.969958e-02	6.271256e-02	-1.706760e-02	7.615921e-02	2.390408e-04
+	Transition dipole moment:	0 -> 19		9.114800e-02	7.464283e-02	-7.058594e-02	1.373386e-01		2.316752e-01	1.897232e-01	-1.794116e-01	3.490799e-01	5.078095e-03
+	Transition dipole moment:	0 -> 20		-5.302008e-02	1.601576e-02	2.570203e-02	6.105921e-02		-1.347636e-01	4.070800e-02	6.532805e-02	1.551971e-01	1.005897e-03
+	Transition dipole moment:	0 -> 21		3.853209e-01	6.994536e-02	6.894295e-02	3.976402e-01		9.793883e-01	1.777834e-01	1.752355e-01	1.010701e+00	4.350835e-02
+	Transition dipole moment:	0 -> 22		-3.072552e-02	9.892285e-03	-1.968510e-03	3.233868e-02		-7.809651e-02	2.514369e-02	-5.003455e-03	8.219674e-02	3.042261e-04
+	Transition dipole moment:	0 -> 23		-1.995757e-02	-3.437848e-03	1.055194e-02	2.283565e-02		-5.072708e-02	-8.738140e-03	2.682036e-02	5.804243e-02	1.522358e-04
+	Transition dipole moment:	0 -> 24		8.761159e-04	-2.291716e-02	-1.432396e-01	1.450639e-01		2.226865e-03	-5.824962e-02	-3.640787e-01	3.687157e-01	6.529824e-03
+	Transition dipole moment:	0 -> 25		1.062920e-03	-4.439423e-02	1.225255e-01	1.303245e-01		2.701674e-03	-1.128389e-01	3.114288e-01	3.312519e-01	5.315032e-03
+	Transition dipole moment:	0 -> 26		1.207139e-02	-1.264587e-01	-8.480934e-02	1.527421e-01		3.068242e-02	-3.214259e-01	-2.155639e-01	3.882316e-01	7.357699e-03
+	Transition dipole moment:	0 -> 27		1.910036e-03	1.161655e-01	1.142091e-01	1.629165e-01		4.854828e-03	2.952633e-01	2.902907e-01	4.140926e-01	8.400198e-03
+	Transition dipole moment:	0 -> 28		-5.907013e-02	2.957425e-01	6.553586e-01	7.214207e-01		-1.501413e-01	7.517026e-01	1.665756e+00	1.833669e+00	1.658643e-01
+	Transition dipole moment:	0 -> 29		-3.328460e-02	5.562263e-01	-3.024115e-01	6.339939e-01		-8.460102e-02	1.413786e+00	-7.686536e-01	1.611452e+00	1.292431e-01
+	Transition dipole moment:	0 -> 30		1.515817e-01	1.877825e-01	1.860171e-01	3.046992e-01		3.852822e-01	4.772955e-01	4.728085e-01	7.744684e-01	3.023321e-02
+	Transition dipole moment:	0 -> 31		1.116537e-02	1.019461e-02	-7.133071e-02	7.291547e-02		2.837955e-02	2.591212e-02	-1.813046e-01	1.853327e-01	1.741940e-03
+	Transition dipole moment:	0 -> 32		-2.458513e-02	-3.993261e-02	8.211026e-02	9.455758e-02		-6.248917e-02	-1.014986e-01	2.087035e-01	2.403414e-01	2.932769e-03
+	Transition dipole moment:	0 -> 33		-5.825058e-03	-2.085107e-01	1.124989e-01	2.369951e-01		-1.480582e-02	-5.299815e-01	2.859438e-01	6.023815e-01	1.861034e-02
+	Transition dipole moment:	0 -> 34		1.472073e-02	3.292476e-01	-1.023025e-01	3.450891e-01		3.741636e-02	8.368640e-01	-2.600272e-01	8.771291e-01	3.998374e-02
+	Transition dipole moment:	0 -> 35		1.057005e-02	6.876951e-02	2.465553e-01	2.561845e-01		2.686640e-02	1.747947e-01	6.266813e-01	6.511562e-01	2.213196e-02
+	Transition dipole moment:	0 -> 36		-7.157960e-02	-3.457936e-03	-1.676255e-04	7.166327e-02		-1.819372e-01	-8.789198e-03	-4.260617e-04	1.821499e-01	2.432134e-03
+	Transition dipole moment:	0 -> 37		-3.118518e-02	2.529122e-03	6.439595e-03	3.194339e-02		-7.926484e-02	6.428388e-03	1.636782e-02	8.119202e-02	4.869872e-04
+	Transition dipole moment:	0 -> 38		9.626671e-02	7.499510e-03	-4.736642e-03	9.667450e-02		2.446856e-01	1.906186e-02	-1.203935e-02	2.457221e-01	4.472872e-03
+	Transition dipole moment:	0 -> 39		1.071551e+00	-3.396129e-02	-1.230870e-02	1.072160e+00		2.723612e+00	-8.632099e-02	-3.128561e-02	2.725159e+00	5.580003e-01
+	Transition dipole moment:	0 -> 40		-9.932406e-02	-3.569555e-03	-1.206705e-02	1.001181e-01		-2.524566e-01	-9.072906e-03	-3.067139e-02	2.544748e-01	4.982286e-03
+	Transition dipole moment:	0 -> 41		9.034633e-02	-4.567090e-03	-1.956419e-03	9.048284e-02		2.296375e-01	-1.160839e-02	-4.972722e-03	2.299845e-01	4.083650e-03
+	Transition dipole moment:	0 -> 42		-6.175296e-02	9.588050e-03	1.793532e-03	6.251860e-02		-1.569604e-01	2.437040e-02	4.558704e-03	1.589065e-01	1.950725e-03
+	Transition dipole moment:	0 -> 43		1.037253e+00	-1.431402e-02	7.615476e-03	1.037380e+00		2.636436e+00	-3.638263e-02	1.935661e-02	2.636758e+00	7.963578e-01
+	Transition dipole moment:	0 -> 44		-1.416336e-01	-8.973329e-02	-2.261826e-01	2.815506e-01		-3.599968e-01	-2.280793e-01	-5.748990e-01	7.156303e-01	6.086393e-02
+	Transition dipole moment:	0 -> 45		-1.027764e-01	-1.980451e-01	8.124192e-02	2.374555e-01		-2.612315e-01	-5.033806e-01	2.064964e-01	6.035517e-01	4.342900e-02
+	Transition dipole moment:	0 -> 46		5.812721e-02	-7.770536e-03	-2.587930e-02	6.410063e-02		1.477447e-01	-1.975074e-02	-6.577862e-02	1.629276e-01	3.190228e-03
+	Transition dipole moment:	0 -> 47		-7.676772e-01	3.898727e-02	1.524206e-02	7.688177e-01		-1.951241e+00	9.909577e-02	3.874145e-02	1.954140e+00	4.625261e-01
+	Transition dipole moment:	0 -> 48		-1.889892e-01	8.120308e-03	2.339171e-02	1.906044e-01		-4.803627e-01	2.063977e-02	5.945581e-02	4.844681e-01	2.859378e-02
+	Transition dipole moment:	0 -> 49		-2.761028e-02	1.912675e-02	-1.578978e-03	3.362519e-02		-7.017836e-02	4.861535e-02	-4.013362e-03	8.546673e-02	8.920611e-04
+
+
+	Elapsed time(omp) for the CIS = 0.033195[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1050,13 +1050,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.939960e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.004658e-02
 
-	Elapsed time(omp) for the SCF = 0.076042[s].
+	Elapsed time(omp) for the SCF = 0.005469[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.113880[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026873[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1219,59 +1219,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	48	-1.733942e-02	6.465103e-02	-7.788089e-02	1.026930e-01		-4.407243e-02	1.643266e-01	-1.979535e-01	2.610195e-01
 	Electronic dipole moment:	49	-2.337750e-01	8.569886e-02	-4.756004e-02	2.534897e-01		-5.941970e-01	2.178248e-01	-1.208856e-01	6.443066e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.268436e-01	-1.770703e-01	-2.089537e-01	3.018358e-01		-3.224043e-01	-4.500678e-01	-5.311075e-01	7.671902e-01
-	Transition dipole moment:	0 -> 2		1.418314e-01	2.858833e-01	1.255484e+00	1.295409e+00		3.604995e-01	7.266429e-01	3.191123e+00	3.292603e+00
-	Transition dipole moment:	0 -> 3		1.616426e-01	1.308734e+00	-2.028941e-01	1.334196e+00		4.108545e-01	3.326470e+00	-5.157055e-01	3.391188e+00
-	Transition dipole moment:	0 -> 4		5.694020e-04	-8.636656e-02	4.444237e-01	4.527383e-01		1.447276e-03	-2.195219e-01	1.129613e+00	1.150746e+00
-	Transition dipole moment:	0 -> 5		-7.586120e-02	3.741484e-03	-2.119996e-01	2.251949e-01		-1.928200e-01	9.509905e-03	-5.388493e-01	5.723884e-01
-	Transition dipole moment:	0 -> 6		1.681614e-02	-4.954648e-02	4.770524e-02	7.080555e-02		4.274236e-02	-1.259346e-01	1.212547e-01	1.799698e-01
-	Transition dipole moment:	0 -> 7		-5.399124e-02	6.274193e-03	1.396042e-01	1.498124e-01		-1.372321e-01	1.594741e-02	3.548386e-01	3.807852e-01
-	Transition dipole moment:	0 -> 8		1.519573e+00	-2.937438e-01	-1.756177e-01	1.557636e+00		3.862370e+00	-7.466224e-01	-4.463758e-01	3.959115e+00
-	Transition dipole moment:	0 -> 9		-2.261422e-01	-1.392726e-01	-6.660269e-01	7.170279e-01		-5.747963e-01	-3.539958e-01	-1.692872e+00	1.822503e+00
-	Transition dipole moment:	0 -> 10		-6.297624e-02	-2.706106e-01	1.031623e-02	2.780333e-01		-1.600697e-01	-6.878237e-01	2.622123e-02	7.066904e-01
-	Transition dipole moment:	0 -> 11		1.501987e-01	5.495539e-01	-1.737381e-01	5.956123e-01		3.817671e-01	1.396827e+00	-4.415982e-01	1.513896e+00
-	Transition dipole moment:	0 -> 12		-7.442487e-02	-6.847129e-02	-1.999836e-01	2.241001e-01		-1.891692e-01	-1.740367e-01	-5.083078e-01	5.696056e-01
-	Transition dipole moment:	0 -> 13		-2.679114e-02	2.889520e-02	-1.152526e-01	1.218026e-01		-6.809630e-02	7.344429e-02	-2.929430e-01	3.095913e-01
-	Transition dipole moment:	0 -> 14		1.016754e-02	9.399379e-03	4.673197e-03	1.461389e-02		2.584330e-02	2.389084e-02	1.187809e-02	3.714482e-02
-	Transition dipole moment:	0 -> 15		-2.293436e-03	-2.255162e-03	1.234669e-02	1.275878e-02		-5.829333e-03	-5.732052e-03	3.138216e-02	3.242958e-02
-	Transition dipole moment:	0 -> 16		6.706770e-02	-1.896358e-01	-5.639384e-01	5.987373e-01		1.704691e-01	-4.820061e-01	-1.433389e+00	1.521839e+00
-	Transition dipole moment:	0 -> 17		-1.683567e-03	-6.323429e-01	1.926636e-01	6.610443e-01		-4.279200e-03	-1.607256e+00	4.897021e-01	1.680207e+00
-	Transition dipole moment:	0 -> 18		2.456511e-02	1.119185e-01	9.636945e-02	1.497207e-01		6.243829e-02	2.844686e-01	2.449468e-01	3.805520e-01
-	Transition dipole moment:	0 -> 19		8.590908e-02	7.616313e-02	-8.569673e-02	1.432659e-01		2.183592e-01	1.935874e-01	-2.178194e-01	3.641457e-01
-	Transition dipole moment:	0 -> 20		-5.362966e-02	1.766733e-02	1.929644e-02	5.967099e-02		-1.363130e-01	4.490587e-02	4.904667e-02	1.516686e-01
-	Transition dipole moment:	0 -> 21		3.926749e-01	7.608831e-02	8.989702e-02	4.099567e-01		9.980803e-01	1.933972e-01	2.284955e-01	1.042006e+00
-	Transition dipole moment:	0 -> 22		-2.468667e-02	7.856932e-04	-1.249116e-02	2.767811e-02		-6.274726e-02	1.997033e-03	-3.174937e-02	7.035076e-02
-	Transition dipole moment:	0 -> 23		-2.025652e-02	-1.148744e-02	-6.234495e-04	2.329542e-02		-5.148696e-02	-2.919816e-02	-1.584651e-03	5.921107e-02
-	Transition dipole moment:	0 -> 24		-1.085194e-02	1.998189e-02	-5.380241e-02	5.841010e-02		-2.758289e-02	5.078891e-02	-1.367521e-01	1.484637e-01
-	Transition dipole moment:	0 -> 25		-9.800688e-04	7.193696e-02	1.917226e-01	2.047765e-01		-2.491087e-03	1.828455e-01	4.873102e-01	5.204901e-01
-	Transition dipole moment:	0 -> 26		1.533200e-02	-5.545850e-03	-1.174077e-01	1.185344e-01		3.897006e-02	-1.409615e-02	-2.984207e-01	3.012844e-01
-	Transition dipole moment:	0 -> 27		-5.513432e-02	3.421325e-01	6.379719e-01	7.260183e-01		-1.401375e-01	8.696142e-01	1.621563e+00	1.845355e+00
-	Transition dipole moment:	0 -> 28		-2.750107e-02	-5.509685e-02	2.190575e-01	2.275482e-01		-6.990075e-02	-1.400423e-01	5.567888e-01	5.783699e-01
-	Transition dipole moment:	0 -> 29		-4.242735e-02	5.399895e-01	-2.510797e-01	5.970174e-01		-1.078396e-01	1.372517e+00	-6.381810e-01	1.517467e+00
-	Transition dipole moment:	0 -> 30		1.386473e-01	1.509831e-01	1.691427e-01	2.657597e-01		3.524063e-01	3.837609e-01	4.299178e-01	6.754939e-01
-	Transition dipole moment:	0 -> 31		4.937874e-02	5.248901e-02	1.420723e-01	1.593044e-01		1.255083e-01	1.334138e-01	3.611119e-01	4.049115e-01
-	Transition dipole moment:	0 -> 32		6.578359e-03	-2.845433e-02	-7.762794e-02	8.293986e-02		1.672053e-02	-7.232370e-02	-1.973106e-01	2.108121e-01
-	Transition dipole moment:	0 -> 33		-1.557419e-02	-2.881604e-01	1.314593e-01	3.171127e-01		-3.958564e-02	-7.324307e-01	3.341362e-01	8.060203e-01
-	Transition dipole moment:	0 -> 34		2.224522e-02	3.195415e-01	-1.567640e-01	3.566182e-01		5.654171e-02	8.121936e-01	-3.984545e-01	9.064334e-01
-	Transition dipole moment:	0 -> 35		-2.290343e-02	-1.075452e-01	-2.342177e-01	2.587440e-01		-5.821471e-02	-2.733527e-01	-5.953221e-01	6.576618e-01
-	Transition dipole moment:	0 -> 36		-1.477015e-01	-6.216851e-03	1.281556e-04	1.478324e-01		-3.754199e-01	-1.580166e-02	3.257392e-04	3.757524e-01
-	Transition dipole moment:	0 -> 37		3.638932e-02	3.620231e-03	7.957834e-03	3.742480e-02		9.249244e-02	9.201712e-03	2.022680e-02	9.512437e-02
-	Transition dipole moment:	0 -> 38		1.317215e-01	1.067337e-02	-4.876611e-03	1.322432e-01		3.348029e-01	2.712901e-02	-1.239511e-02	3.361288e-01
-	Transition dipole moment:	0 -> 39		1.039723e+00	-3.120096e-02	-2.153398e-02	1.040414e+00		2.642712e+00	-7.930496e-02	-5.473394e-02	2.644468e+00
-	Transition dipole moment:	0 -> 40		1.423528e-01	1.158076e-03	9.226948e-03	1.426562e-01		3.618248e-01	2.943537e-03	2.345257e-02	3.625960e-01
-	Transition dipole moment:	0 -> 41		1.555768e-01	-1.406144e-02	-3.321678e-03	1.562463e-01		3.954369e-01	-3.574062e-02	-8.442864e-03	3.971386e-01
-	Transition dipole moment:	0 -> 42		5.786989e-03	1.159636e-03	-2.279322e-05	5.902077e-03		1.470906e-02	2.947500e-03	-5.793459e-05	1.500159e-02
-	Transition dipole moment:	0 -> 43		1.037180e+00	-1.106833e-02	1.089173e-02	1.037296e+00		2.636249e+00	-2.813290e-02	2.768403e-02	2.636545e+00
-	Transition dipole moment:	0 -> 44		-1.727292e-01	-1.000248e-01	-2.279591e-01	3.029945e-01		-4.390340e-01	-2.542377e-01	-5.794143e-01	7.701354e-01
-	Transition dipole moment:	0 -> 45		-1.020672e-01	-1.979529e-01	8.377344e-02	2.379518e-01		-2.594290e-01	-5.031463e-01	2.129309e-01	6.048133e-01
-	Transition dipole moment:	0 -> 46		6.643608e-02	1.287077e-03	7.756392e-03	6.689971e-02		1.688637e-01	3.271424e-03	1.971479e-02	1.700421e-01
-	Transition dipole moment:	0 -> 47		-7.724708e-01	4.128707e-02	3.237701e-02	7.742506e-01		-1.963425e+00	1.049413e-01	8.229416e-02	1.967949e+00
-	Transition dipole moment:	0 -> 48		7.824131e-02	-2.259016e-03	-2.423580e-02	8.194010e-02		1.988696e-01	-5.741848e-03	-6.160127e-02	2.082710e-01
-	Transition dipole moment:	0 -> 49		-4.286098e-02	3.045249e-02	5.415262e-04	5.258052e-02		-1.089418e-01	7.740252e-02	1.376423e-03	1.336464e-01
-
-
-	Elapsed time(omp) for the CIS = 0.143535[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.268436e-01	-1.770703e-01	-2.089537e-01	3.018358e-01		-3.224043e-01	-4.500678e-01	-5.311075e-01	7.671902e-01	1.629304e-02
+	Transition dipole moment:	0 -> 2		1.418314e-01	2.858833e-01	1.255484e+00	1.295409e+00		3.604995e-01	7.266429e-01	3.191123e+00	3.292603e+00	3.173284e-01
+	Transition dipole moment:	0 -> 3		1.616426e-01	1.308734e+00	-2.028941e-01	1.334196e+00		4.108545e-01	3.326470e+00	-5.157055e-01	3.391188e+00	3.428349e-01
+	Transition dipole moment:	0 -> 4		5.694020e-04	-8.636656e-02	4.444237e-01	4.527383e-01		1.447276e-03	-2.195219e-01	1.129613e+00	1.150746e+00	3.978668e-02
+	Transition dipole moment:	0 -> 5		-7.586120e-02	3.741484e-03	-2.119996e-01	2.251949e-01		-1.928200e-01	9.509905e-03	-5.388493e-01	5.723884e-01	1.002995e-02
+	Transition dipole moment:	0 -> 6		1.681614e-02	-4.954648e-02	4.770524e-02	7.080555e-02		4.274236e-02	-1.259346e-01	1.212547e-01	1.799698e-01	1.005321e-03
+	Transition dipole moment:	0 -> 7		-5.399124e-02	6.274193e-03	1.396042e-01	1.498124e-01		-1.372321e-01	1.594741e-02	3.548386e-01	3.807852e-01	4.810107e-03
+	Transition dipole moment:	0 -> 8		1.519573e+00	-2.937438e-01	-1.756177e-01	1.557636e+00		3.862370e+00	-7.466224e-01	-4.463758e-01	3.959115e+00	5.246083e-01
+	Transition dipole moment:	0 -> 9		-2.261422e-01	-1.392726e-01	-6.660269e-01	7.170279e-01		-5.747963e-01	-3.539958e-01	-1.692872e+00	1.822503e+00	1.146778e-01
+	Transition dipole moment:	0 -> 10		-6.297624e-02	-2.706106e-01	1.031623e-02	2.780333e-01		-1.600697e-01	-6.878237e-01	2.622123e-02	7.066904e-01	1.748721e-02
+	Transition dipole moment:	0 -> 11		1.501987e-01	5.495539e-01	-1.737381e-01	5.956123e-01		3.817671e-01	1.396827e+00	-4.415982e-01	1.513896e+00	8.034700e-02
+	Transition dipole moment:	0 -> 12		-7.442487e-02	-6.847129e-02	-1.999836e-01	2.241001e-01		-1.891692e-01	-1.740367e-01	-5.083078e-01	5.696056e-01	1.159269e-02
+	Transition dipole moment:	0 -> 13		-2.679114e-02	2.889520e-02	-1.152526e-01	1.218026e-01		-6.809630e-02	7.344429e-02	-2.929430e-01	3.095913e-01	3.446331e-03
+	Transition dipole moment:	0 -> 14		1.016754e-02	9.399379e-03	4.673197e-03	1.461389e-02		2.584330e-02	2.389084e-02	1.187809e-02	3.714482e-02	5.108164e-05
+	Transition dipole moment:	0 -> 15		-2.293436e-03	-2.255162e-03	1.234669e-02	1.275878e-02		-5.829333e-03	-5.732052e-03	3.138216e-02	3.242958e-02	3.933400e-05
+	Transition dipole moment:	0 -> 16		6.706770e-02	-1.896358e-01	-5.639384e-01	5.987373e-01		1.704691e-01	-4.820061e-01	-1.433389e+00	1.521839e+00	9.199139e-02
+	Transition dipole moment:	0 -> 17		-1.683567e-03	-6.323429e-01	1.926636e-01	6.610443e-01		-4.279200e-03	-1.607256e+00	4.897021e-01	1.680207e+00	1.146389e-01
+	Transition dipole moment:	0 -> 18		2.456511e-02	1.119185e-01	9.636945e-02	1.497207e-01		6.243829e-02	2.844686e-01	2.449468e-01	3.805520e-01	5.930514e-03
+	Transition dipole moment:	0 -> 19		8.590908e-02	7.616313e-02	-8.569673e-02	1.432659e-01		2.183592e-01	1.935874e-01	-2.178194e-01	3.641457e-01	5.520655e-03
+	Transition dipole moment:	0 -> 20		-5.362966e-02	1.766733e-02	1.929644e-02	5.967099e-02		-1.363130e-01	4.490587e-02	4.904667e-02	1.516686e-01	9.601077e-04
+	Transition dipole moment:	0 -> 21		3.926749e-01	7.608831e-02	8.989702e-02	4.099567e-01		9.980803e-01	1.933972e-01	2.284955e-01	1.042006e+00	4.611823e-02
+	Transition dipole moment:	0 -> 22		-2.468667e-02	7.856932e-04	-1.249116e-02	2.767811e-02		-6.274726e-02	1.997033e-03	-3.174937e-02	7.035076e-02	2.217807e-04
+	Transition dipole moment:	0 -> 23		-2.025652e-02	-1.148744e-02	-6.234495e-04	2.329542e-02		-5.148696e-02	-2.919816e-02	-1.584651e-03	5.921107e-02	1.585578e-04
+	Transition dipole moment:	0 -> 24		-1.085194e-02	1.998189e-02	-5.380241e-02	5.841010e-02		-2.758289e-02	5.078891e-02	-1.367521e-01	1.484637e-01	1.048820e-03
+	Transition dipole moment:	0 -> 25		-9.800688e-04	7.193696e-02	1.917226e-01	2.047765e-01		-2.491087e-03	1.828455e-01	4.873102e-01	5.204901e-01	1.303315e-02
+	Transition dipole moment:	0 -> 26		1.533200e-02	-5.545850e-03	-1.174077e-01	1.185344e-01		3.897006e-02	-1.409615e-02	-2.984207e-01	3.012844e-01	4.410560e-03
+	Transition dipole moment:	0 -> 27		-5.513432e-02	3.421325e-01	6.379719e-01	7.260183e-01		-1.401375e-01	8.696142e-01	1.621563e+00	1.845355e+00	1.660379e-01
+	Transition dipole moment:	0 -> 28		-2.750107e-02	-5.509685e-02	2.190575e-01	2.275482e-01		-6.990075e-02	-1.400423e-01	5.567888e-01	5.783699e-01	1.638116e-02
+	Transition dipole moment:	0 -> 29		-4.242735e-02	5.399895e-01	-2.510797e-01	5.970174e-01		-1.078396e-01	1.372517e+00	-6.381810e-01	1.517467e+00	1.141756e-01
+	Transition dipole moment:	0 -> 30		1.386473e-01	1.509831e-01	1.691427e-01	2.657597e-01		3.524063e-01	3.837609e-01	4.299178e-01	6.754939e-01	2.293220e-02
+	Transition dipole moment:	0 -> 31		4.937874e-02	5.248901e-02	1.420723e-01	1.593044e-01		1.255083e-01	1.334138e-01	3.611119e-01	4.049115e-01	8.277206e-03
+	Transition dipole moment:	0 -> 32		6.578359e-03	-2.845433e-02	-7.762794e-02	8.293986e-02		1.672053e-02	-7.232370e-02	-1.973106e-01	2.108121e-01	2.255180e-03
+	Transition dipole moment:	0 -> 33		-1.557419e-02	-2.881604e-01	1.314593e-01	3.171127e-01		-3.958564e-02	-7.324307e-01	3.341362e-01	8.060203e-01	3.325275e-02
+	Transition dipole moment:	0 -> 34		2.224522e-02	3.195415e-01	-1.567640e-01	3.566182e-01		5.654171e-02	8.121936e-01	-3.984545e-01	9.064334e-01	4.257489e-02
+	Transition dipole moment:	0 -> 35		-2.290343e-02	-1.075452e-01	-2.342177e-01	2.587440e-01		-5.821471e-02	-2.733527e-01	-5.953221e-01	6.576618e-01	2.252761e-02
+	Transition dipole moment:	0 -> 36		-1.477015e-01	-6.216851e-03	1.281556e-04	1.478324e-01		-3.754199e-01	-1.580166e-02	3.257392e-04	3.757524e-01	1.029617e-02
+	Transition dipole moment:	0 -> 37		3.638932e-02	3.620231e-03	7.957834e-03	3.742480e-02		9.249244e-02	9.201712e-03	2.022680e-02	9.512437e-02	6.637198e-04
+	Transition dipole moment:	0 -> 38		1.317215e-01	1.067337e-02	-4.876611e-03	1.322432e-01		3.348029e-01	2.712901e-02	-1.239511e-02	3.361288e-01	8.335312e-03
+	Transition dipole moment:	0 -> 39		1.039723e+00	-3.120096e-02	-2.153398e-02	1.040414e+00		2.642712e+00	-7.930496e-02	-5.473394e-02	2.644468e+00	5.225697e-01
+	Transition dipole moment:	0 -> 40		1.423528e-01	1.158076e-03	9.226948e-03	1.426562e-01		3.618248e-01	2.943537e-03	2.345257e-02	3.625960e-01	1.007170e-02
+	Transition dipole moment:	0 -> 41		1.555768e-01	-1.406144e-02	-3.321678e-03	1.562463e-01		3.954369e-01	-3.574062e-02	-8.442864e-03	3.971386e-01	1.212518e-02
+	Transition dipole moment:	0 -> 42		5.786989e-03	1.159636e-03	-2.279322e-05	5.902077e-03		1.470906e-02	2.947500e-03	-5.793459e-05	1.500159e-02	1.731353e-05
+	Transition dipole moment:	0 -> 43		1.037180e+00	-1.106833e-02	1.089173e-02	1.037296e+00		2.636249e+00	-2.813290e-02	2.768403e-02	2.636545e+00	7.935643e-01
+	Transition dipole moment:	0 -> 44		-1.727292e-01	-1.000248e-01	-2.279591e-01	3.029945e-01		-4.390340e-01	-2.542377e-01	-5.794143e-01	7.701354e-01	7.011064e-02
+	Transition dipole moment:	0 -> 45		-1.020672e-01	-1.979529e-01	8.377344e-02	2.379518e-01		-2.594290e-01	-5.031463e-01	2.129309e-01	6.048133e-01	4.347362e-02
+	Transition dipole moment:	0 -> 46		6.643608e-02	1.287077e-03	7.756392e-03	6.689971e-02		1.688637e-01	3.271424e-03	1.971479e-02	1.700421e-01	3.457771e-03
+	Transition dipole moment:	0 -> 47		-7.724708e-01	4.128707e-02	3.237701e-02	7.742506e-01		-1.963425e+00	1.049413e-01	8.229416e-02	1.967949e+00	4.674903e-01
+	Transition dipole moment:	0 -> 48		7.824131e-02	-2.259016e-03	-2.423580e-02	8.194010e-02		1.988696e-01	-5.741848e-03	-6.160127e-02	2.082710e-01	5.261889e-03
+	Transition dipole moment:	0 -> 49		-4.286098e-02	3.045249e-02	5.415262e-04	5.258052e-02		-1.089418e-01	7.740252e-02	1.376423e-03	1.336464e-01	2.175014e-03
+
+
+	Elapsed time(omp) for the CIS = 0.033140[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1356,13 +1356,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.963290e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.006200e-02
 
-	Elapsed time(omp) for the SCF = 0.149399[s].
+	Elapsed time(omp) for the SCF = 0.005405[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.113646[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.026872[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1525,59 +1525,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	48	-4.454142e-02	8.388723e-03	-3.009007e-02	5.440332e-02		-1.132130e-01	2.132201e-02	-7.648134e-02	1.382795e-01
 	Electronic dipole moment:	49	-2.606788e-01	2.891297e-02	5.794985e-02	2.686030e-01		-6.625796e-01	7.348947e-02	1.472938e-01	6.827210e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		1.364698e-01	1.746509e-01	-4.398992e-02	2.259692e-01		3.468716e-01	4.439185e-01	-1.118112e-01	5.743564e-01
-	Transition dipole moment:	0 -> 2		-1.698944e-02	1.313254e-01	-1.330014e+00	1.336590e+00		-4.318286e-02	3.337959e-01	-3.380560e+00	3.397274e+00
-	Transition dipole moment:	0 -> 3		2.010590e-01	1.325895e+00	1.562664e-01	1.350127e+00		5.110410e-01	3.370091e+00	3.971897e-01	3.431681e+00
-	Transition dipole moment:	0 -> 4		-2.485364e-03	1.025831e-02	-2.355017e-01	2.357381e-01		-6.317167e-03	2.607402e-02	-5.985858e-01	5.991867e-01
-	Transition dipole moment:	0 -> 5		1.046712e-01	-1.080273e-01	3.101857e-01	3.447335e-01		2.660477e-01	-2.745781e-01	7.884137e-01	8.762252e-01
-	Transition dipole moment:	0 -> 6		3.523536e-02	-2.201235e-04	5.020293e-02	6.133444e-02		8.955937e-02	-5.594984e-04	1.276032e-01	1.558966e-01
-	Transition dipole moment:	0 -> 7		3.973330e-03	-6.170993e-02	1.100428e-01	1.262273e-01		1.009920e-02	-1.568510e-01	2.797010e-01	3.208378e-01
-	Transition dipole moment:	0 -> 8		1.531264e+00	-2.849782e-01	-1.519460e-01	1.564951e+00		3.892087e+00	-7.243424e-01	-3.862083e-01	3.977709e+00
-	Transition dipole moment:	0 -> 9		8.119554e-02	-3.790782e-02	6.916499e-01	6.974305e-01		2.063785e-01	-9.635208e-02	1.757999e+00	1.772692e+00
-	Transition dipole moment:	0 -> 10		-1.202139e-01	-4.101033e-01	-6.488585e-02	4.322572e-01		-3.055533e-01	-1.042379e+00	-1.649234e-01	1.098688e+00
-	Transition dipole moment:	0 -> 11		1.945035e-01	4.676253e-01	2.137373e-02	5.069140e-01		4.943788e-01	1.188585e+00	5.432663e-02	1.288447e+00
-	Transition dipole moment:	0 -> 12		-4.369551e-02	-6.816505e-02	-2.089744e-01	2.241117e-01		-1.110629e-01	-1.732583e-01	-5.311599e-01	5.696352e-01
-	Transition dipole moment:	0 -> 13		5.302183e-03	-5.382987e-02	7.016059e-02	8.859050e-02		1.347681e-02	-1.368219e-01	1.783305e-01	2.251746e-01
-	Transition dipole moment:	0 -> 14		-6.522934e-03	-4.894998e-03	-7.048870e-03	1.077944e-02		-1.657965e-02	-1.244185e-02	-1.791644e-02	2.739860e-02
-	Transition dipole moment:	0 -> 15		2.542302e-03	4.857723e-04	-3.904900e-03	4.684818e-03		6.461887e-03	1.234710e-03	-9.925268e-03	1.190762e-02
-	Transition dipole moment:	0 -> 16		-2.772324e-02	8.787559e-02	-6.050335e-01	6.120100e-01		-7.046547e-02	2.233575e-01	-1.537842e+00	1.555575e+00
-	Transition dipole moment:	0 -> 17		4.621473e-02	-6.474931e-01	-6.995101e-02	6.528984e-01		1.174661e-01	-1.645764e+00	-1.777978e-01	1.659502e+00
-	Transition dipole moment:	0 -> 18		3.687275e-02	1.116367e-01	-7.515386e-02	1.395366e-01		9.372119e-02	2.837523e-01	-1.910221e-01	3.546667e-01
-	Transition dipole moment:	0 -> 19		-1.488250e-01	-1.255562e-01	1.247294e-01	2.312372e-01		-3.782754e-01	-3.191320e-01	3.170305e-01	5.877464e-01
-	Transition dipole moment:	0 -> 20		1.781128e-02	4.611498e-02	-1.693679e-02	5.225599e-02		4.527177e-02	1.172126e-01	-4.304904e-02	1.328215e-01
-	Transition dipole moment:	0 -> 21		3.788098e-01	7.685844e-02	6.629958e-02	3.921731e-01		9.628388e-01	1.953547e-01	1.685167e-01	9.968048e-01
-	Transition dipole moment:	0 -> 22		-1.915397e-02	2.415978e-02	-2.744710e-02	4.127848e-02		-4.868454e-02	6.140806e-02	-6.976358e-02	1.049194e-01
-	Transition dipole moment:	0 -> 23		-3.029631e-02	-2.507833e-03	1.395145e-02	3.344844e-02		-7.700555e-02	-6.374276e-03	3.546105e-02	8.501748e-02
-	Transition dipole moment:	0 -> 24		-8.236095e-03	5.232124e-02	-2.409036e-01	2.466574e-01		-2.093407e-02	1.329873e-01	-6.123159e-01	6.269407e-01
-	Transition dipole moment:	0 -> 25		3.302763e-03	-9.108695e-02	6.337275e-02	1.110128e-01		8.394789e-03	-2.315200e-01	1.610775e-01	2.821665e-01
-	Transition dipole moment:	0 -> 26		1.238053e-02	-1.765773e-01	-1.025293e-01	2.045607e-01		3.146816e-02	-4.488148e-01	-2.606035e-01	5.199415e-01
-	Transition dipole moment:	0 -> 27		1.244304e-02	4.744415e-02	1.384245e-01	1.468575e-01		3.162707e-02	1.205910e-01	3.518400e-01	3.732745e-01
-	Transition dipole moment:	0 -> 28		-2.316257e-02	-4.102820e-02	7.120758e-01	7.136328e-01		-5.887340e-02	-1.042833e-01	1.809916e+00	1.813874e+00
-	Transition dipole moment:	0 -> 29		-8.398337e-02	5.719070e-01	5.060743e-02	5.802516e-01		-2.134645e-01	1.453643e+00	1.286313e-01	1.474853e+00
-	Transition dipole moment:	0 -> 30		1.053311e-01	2.676526e-01	2.051009e-01	3.532689e-01		2.677251e-01	6.803051e-01	5.213145e-01	8.979201e-01
-	Transition dipole moment:	0 -> 31		-5.839700e-02	-1.303131e-02	1.025999e-01	1.187719e-01		-1.484304e-01	-3.312229e-02	2.607830e-01	3.018881e-01
-	Transition dipole moment:	0 -> 32		-6.527838e-02	-1.141576e-01	-4.191125e-03	1.315705e-01		-1.659211e-01	-2.901597e-01	-1.065278e-02	3.344188e-01
-	Transition dipole moment:	0 -> 33		-2.076238e-02	-2.278492e-01	1.003178e-01	2.498199e-01		-5.277271e-02	-5.791350e-01	2.549826e-01	6.349790e-01
-	Transition dipole moment:	0 -> 34		2.807412e-02	3.410804e-01	-3.377240e-02	3.438962e-01		7.135730e-02	8.669402e-01	-8.584089e-02	8.740972e-01
-	Transition dipole moment:	0 -> 35		3.808621e-03	-1.985920e-02	-2.447523e-01	2.455862e-01		9.680551e-03	-5.047705e-02	-6.220985e-01	6.242180e-01
-	Transition dipole moment:	0 -> 36		-1.945532e-01	-3.241820e-03	6.606121e-03	1.946923e-01		-4.945050e-01	-8.239885e-03	1.679109e-02	4.948586e-01
-	Transition dipole moment:	0 -> 37		-1.093204e-01	-3.383395e-03	1.615427e-02	1.105593e-01		-2.778649e-01	-8.599734e-03	4.106007e-02	2.810138e-01
-	Transition dipole moment:	0 -> 38		9.369438e-02	9.886257e-03	-2.856662e-04	9.421495e-02		2.381474e-01	2.512836e-02	-7.260913e-04	2.394706e-01
-	Transition dipole moment:	0 -> 39		1.042980e+00	-3.753337e-02	-5.848067e-03	1.043672e+00		2.650992e+00	-9.540034e-02	-1.486431e-02	2.652750e+00
-	Transition dipole moment:	0 -> 40		-4.134261e-03	5.797808e-03	1.067901e-02	1.283542e-02		-1.050825e-02	1.473656e-02	2.714334e-02	3.262438e-02
-	Transition dipole moment:	0 -> 41		1.142874e-01	-6.372588e-03	6.848099e-04	1.144670e-01		2.904897e-01	-1.619751e-02	1.740613e-03	2.909462e-01
-	Transition dipole moment:	0 -> 42		-1.079389e-01	1.128958e-02	3.020465e-03	1.085698e-01		-2.743535e-01	2.869525e-02	7.677257e-03	2.759568e-01
-	Transition dipole moment:	0 -> 43		1.040200e+00	-1.188456e-02	2.902390e-03	1.040272e+00		2.643925e+00	-3.020755e-02	7.377140e-03	2.644108e+00
-	Transition dipole moment:	0 -> 44		-4.213760e-02	1.107239e-02	-2.404187e-01	2.443344e-01		-1.071031e-01	2.814321e-02	-6.110834e-01	6.210363e-01
-	Transition dipole moment:	0 -> 45		-1.891106e-01	-2.160200e-01	-2.991074e-02	2.886557e-01		-4.806714e-01	-5.490681e-01	-7.602554e-02	7.336897e-01
-	Transition dipole moment:	0 -> 46		8.396261e-02	9.616282e-04	-5.318289e-02	9.939349e-02		2.134117e-01	2.444216e-03	-1.351775e-01	2.526331e-01
-	Transition dipole moment:	0 -> 47		-7.182366e-01	4.978874e-02	-1.365700e-03	7.199615e-01		-1.825576e+00	1.265504e-01	-3.471263e-03	1.829960e+00
-	Transition dipole moment:	0 -> 48		-2.866550e-01	1.118053e-02	2.017405e-02	2.875815e-01		-7.286046e-01	2.841808e-02	5.127733e-02	7.309593e-01
-	Transition dipole moment:	0 -> 49		-5.795545e-02	2.694201e-02	-1.664950e-03	6.393339e-02		-1.473081e-01	6.847978e-02	-4.231882e-03	1.625025e-01
-
-
-	Elapsed time(omp) for the CIS = 0.142655[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		1.364698e-01	1.746509e-01	-4.398992e-02	2.259692e-01		3.468716e-01	4.439185e-01	-1.118112e-01	5.743564e-01	9.121227e-03
+	Transition dipole moment:	0 -> 2		-1.698944e-02	1.313254e-01	-1.330014e+00	1.336590e+00		-4.318286e-02	3.337959e-01	-3.380560e+00	3.397274e+00	3.382452e-01
+	Transition dipole moment:	0 -> 3		2.010590e-01	1.325895e+00	1.562664e-01	1.350127e+00		5.110410e-01	3.370091e+00	3.971897e-01	3.431681e+00	3.498064e-01
+	Transition dipole moment:	0 -> 4		-2.485364e-03	1.025831e-02	-2.355017e-01	2.357381e-01		-6.317167e-03	2.607402e-02	-5.985858e-01	5.991867e-01	1.084205e-02
+	Transition dipole moment:	0 -> 5		1.046712e-01	-1.080273e-01	3.101857e-01	3.447335e-01		2.660477e-01	-2.745781e-01	7.884137e-01	8.762252e-01	2.339936e-02
+	Transition dipole moment:	0 -> 6		3.523536e-02	-2.201235e-04	5.020293e-02	6.133444e-02		8.955937e-02	-5.594984e-04	1.276032e-01	1.558966e-01	7.530277e-04
+	Transition dipole moment:	0 -> 7		3.973330e-03	-6.170993e-02	1.100428e-01	1.262273e-01		1.009920e-02	-1.568510e-01	2.797010e-01	3.208378e-01	3.408902e-03
+	Transition dipole moment:	0 -> 8		1.531264e+00	-2.849782e-01	-1.519460e-01	1.564951e+00		3.892087e+00	-7.243424e-01	-3.862083e-01	3.977709e+00	5.298222e-01
+	Transition dipole moment:	0 -> 9		8.119554e-02	-3.790782e-02	6.916499e-01	6.974305e-01		2.063785e-01	-9.635208e-02	1.757999e+00	1.772692e+00	1.086795e-01
+	Transition dipole moment:	0 -> 10		-1.202139e-01	-4.101033e-01	-6.488585e-02	4.322572e-01		-3.055533e-01	-1.042379e+00	-1.649234e-01	1.098688e+00	4.207951e-02
+	Transition dipole moment:	0 -> 11		1.945035e-01	4.676253e-01	2.137373e-02	5.069140e-01		4.943788e-01	1.188585e+00	5.432663e-02	1.288447e+00	5.812887e-02
+	Transition dipole moment:	0 -> 12		-4.369551e-02	-6.816505e-02	-2.089744e-01	2.241117e-01		-1.110629e-01	-1.732583e-01	-5.311599e-01	5.696352e-01	1.154194e-02
+	Transition dipole moment:	0 -> 13		5.302183e-03	-5.382987e-02	7.016059e-02	8.859050e-02		1.347681e-02	-1.368219e-01	1.783305e-01	2.251746e-01	1.824276e-03
+	Transition dipole moment:	0 -> 14		-6.522934e-03	-4.894998e-03	-7.048870e-03	1.077944e-02		-1.657965e-02	-1.244185e-02	-1.791644e-02	2.739860e-02	2.781025e-05
+	Transition dipole moment:	0 -> 15		2.542302e-03	4.857723e-04	-3.904900e-03	4.684818e-03		6.461887e-03	1.234710e-03	-9.925268e-03	1.190762e-02	5.296632e-06
+	Transition dipole moment:	0 -> 16		-2.772324e-02	8.787559e-02	-6.050335e-01	6.120100e-01		-7.046547e-02	2.233575e-01	-1.537842e+00	1.555575e+00	9.631310e-02
+	Transition dipole moment:	0 -> 17		4.621473e-02	-6.474931e-01	-6.995101e-02	6.528984e-01		1.174661e-01	-1.645764e+00	-1.777978e-01	1.659502e+00	1.114029e-01
+	Transition dipole moment:	0 -> 18		3.687275e-02	1.116367e-01	-7.515386e-02	1.395366e-01		9.372119e-02	2.837523e-01	-1.910221e-01	3.546667e-01	5.178143e-03
+	Transition dipole moment:	0 -> 19		-1.488250e-01	-1.255562e-01	1.247294e-01	2.312372e-01		-3.782754e-01	-3.191320e-01	3.170305e-01	5.877464e-01	1.432550e-02
+	Transition dipole moment:	0 -> 20		1.781128e-02	4.611498e-02	-1.693679e-02	5.225599e-02		4.527177e-02	1.172126e-01	-4.304904e-02	1.328215e-01	7.356706e-04
+	Transition dipole moment:	0 -> 21		3.788098e-01	7.685844e-02	6.629958e-02	3.921731e-01		9.628388e-01	1.953547e-01	1.685167e-01	9.968048e-01	4.226404e-02
+	Transition dipole moment:	0 -> 22		-1.915397e-02	2.415978e-02	-2.744710e-02	4.127848e-02		-4.868454e-02	6.140806e-02	-6.976358e-02	1.049194e-01	4.931858e-04
+	Transition dipole moment:	0 -> 23		-3.029631e-02	-2.507833e-03	1.395145e-02	3.344844e-02		-7.700555e-02	-6.374276e-03	3.546105e-02	8.501748e-02	3.260590e-04
+	Transition dipole moment:	0 -> 24		-8.236095e-03	5.232124e-02	-2.409036e-01	2.466574e-01		-2.093407e-02	1.329873e-01	-6.123159e-01	6.269407e-01	1.873119e-02
+	Transition dipole moment:	0 -> 25		3.302763e-03	-9.108695e-02	6.337275e-02	1.110128e-01		8.394789e-03	-2.315200e-01	1.610775e-01	2.821665e-01	3.828997e-03
+	Transition dipole moment:	0 -> 26		1.238053e-02	-1.765773e-01	-1.025293e-01	2.045607e-01		3.146816e-02	-4.488148e-01	-2.606035e-01	5.199415e-01	1.305901e-02
+	Transition dipole moment:	0 -> 27		1.244304e-02	4.744415e-02	1.384245e-01	1.468575e-01		3.162707e-02	1.205910e-01	3.518400e-01	3.732745e-01	6.782479e-03
+	Transition dipole moment:	0 -> 28		-2.316257e-02	-4.102820e-02	7.120758e-01	7.136328e-01		-5.887340e-02	-1.042833e-01	1.809916e+00	1.813874e+00	1.617236e-01
+	Transition dipole moment:	0 -> 29		-8.398337e-02	5.719070e-01	5.060743e-02	5.802516e-01		-2.134645e-01	1.453643e+00	1.286313e-01	1.474853e+00	1.075428e-01
+	Transition dipole moment:	0 -> 30		1.053311e-01	2.676526e-01	2.051009e-01	3.532689e-01		2.677251e-01	6.803051e-01	5.213145e-01	8.979201e-01	4.036072e-02
+	Transition dipole moment:	0 -> 31		-5.839700e-02	-1.303131e-02	1.025999e-01	1.187719e-01		-1.484304e-01	-3.312229e-02	2.607830e-01	3.018881e-01	4.596619e-03
+	Transition dipole moment:	0 -> 32		-6.527838e-02	-1.141576e-01	-4.191125e-03	1.315705e-01		-1.659211e-01	-2.901597e-01	-1.065278e-02	3.344188e-01	5.652751e-03
+	Transition dipole moment:	0 -> 33		-2.076238e-02	-2.278492e-01	1.003178e-01	2.498199e-01		-5.277271e-02	-5.791350e-01	2.549826e-01	6.349790e-01	2.060166e-02
+	Transition dipole moment:	0 -> 34		2.807412e-02	3.410804e-01	-3.377240e-02	3.438962e-01		7.135730e-02	8.669402e-01	-8.584089e-02	8.740972e-01	3.957246e-02
+	Transition dipole moment:	0 -> 35		3.808621e-03	-1.985920e-02	-2.447523e-01	2.455862e-01		9.680551e-03	-5.047705e-02	-6.220985e-01	6.242180e-01	2.026481e-02
+	Transition dipole moment:	0 -> 36		-1.945532e-01	-3.241820e-03	6.606121e-03	1.946923e-01		-4.945050e-01	-8.239885e-03	1.679109e-02	4.948586e-01	1.784180e-02
+	Transition dipole moment:	0 -> 37		-1.093204e-01	-3.383395e-03	1.615427e-02	1.105593e-01		-2.778649e-01	-8.599734e-03	4.106007e-02	2.810138e-01	5.789710e-03
+	Transition dipole moment:	0 -> 38		9.369438e-02	9.886257e-03	-2.856662e-04	9.421495e-02		2.381474e-01	2.512836e-02	-7.260913e-04	2.394706e-01	4.222477e-03
+	Transition dipole moment:	0 -> 39		1.042980e+00	-3.753337e-02	-5.848067e-03	1.043672e+00		2.650992e+00	-9.540034e-02	-1.486431e-02	2.652750e+00	5.259547e-01
+	Transition dipole moment:	0 -> 40		-4.134261e-03	5.797808e-03	1.067901e-02	1.283542e-02		-1.050825e-02	1.473656e-02	2.714334e-02	3.262438e-02	8.141492e-05
+	Transition dipole moment:	0 -> 41		1.142874e-01	-6.372588e-03	6.848099e-04	1.144670e-01		2.904897e-01	-1.619751e-02	1.740613e-03	2.909462e-01	6.503064e-03
+	Transition dipole moment:	0 -> 42		-1.079389e-01	1.128958e-02	3.020465e-03	1.085698e-01		-2.743535e-01	2.869525e-02	7.677257e-03	2.759568e-01	5.859960e-03
+	Transition dipole moment:	0 -> 43		1.040200e+00	-1.188456e-02	2.902390e-03	1.040272e+00		2.643925e+00	-3.020755e-02	7.377140e-03	2.644108e+00	7.969778e-01
+	Transition dipole moment:	0 -> 44		-4.213760e-02	1.107239e-02	-2.404187e-01	2.443344e-01		-1.071031e-01	2.814321e-02	-6.110834e-01	6.210363e-01	4.556251e-02
+	Transition dipole moment:	0 -> 45		-1.891106e-01	-2.160200e-01	-2.991074e-02	2.886557e-01		-4.806714e-01	-5.490681e-01	-7.602554e-02	7.336897e-01	6.379150e-02
+	Transition dipole moment:	0 -> 46		8.396261e-02	9.616282e-04	-5.318289e-02	9.939349e-02		2.134117e-01	2.444216e-03	-1.351775e-01	2.526331e-01	7.631129e-03
+	Transition dipole moment:	0 -> 47		-7.182366e-01	4.978874e-02	-1.365700e-03	7.199615e-01		-1.825576e+00	1.265504e-01	-3.471263e-03	1.829960e+00	4.032492e-01
+	Transition dipole moment:	0 -> 48		-2.866550e-01	1.118053e-02	2.017405e-02	2.875815e-01		-7.286046e-01	2.841808e-02	5.127733e-02	7.309593e-01	6.475094e-02
+	Transition dipole moment:	0 -> 49		-5.795545e-02	2.694201e-02	-1.664950e-03	6.393339e-02		-1.473081e-01	6.847978e-02	-4.231882e-03	1.625025e-01	3.209829e-03
+
+
+	Elapsed time(omp) for the CIS = 0.033171[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1662,13 +1662,13 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.984014e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	3.965720e-02
 
-	Elapsed time(omp) for the SCF = 0.076373[s].
+	Elapsed time(omp) for the SCF = 0.005419[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.133748[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027271[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1831,59 +1831,59 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 	Electronic dipole moment:	48	1.168640e-01	4.691441e-02	-4.591555e-02	1.340388e-01		2.970388e-01	1.192446e-01	-1.167057e-01	3.406927e-01
 	Electronic dipole moment:	49	-5.719555e-02	5.899630e-02	1.127960e-02	8.294049e-02		-1.453766e-01	1.499537e-01	2.866989e-02	2.108137e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.034246e-01	-1.177511e-01	-8.204567e-02	1.768996e-01		-2.628791e-01	-2.992935e-01	-2.085393e-01	4.496339e-01
-	Transition dipole moment:	0 -> 2		-1.144361e-01	-2.859516e-01	-1.321022e+00	1.356453e+00		-2.908676e-01	-7.268165e-01	-3.357704e+00	3.447759e+00
-	Transition dipole moment:	0 -> 3		1.538229e-01	1.299995e+00	-2.699943e-01	1.336617e+00		3.909789e-01	3.304259e+00	-6.862571e-01	3.397343e+00
-	Transition dipole moment:	0 -> 4		6.400098e-03	-6.329902e-02	2.015093e-01	2.113143e-01		1.626743e-02	-1.608901e-01	5.121857e-01	5.371075e-01
-	Transition dipole moment:	0 -> 5		-6.361793e-02	-7.340469e-02	-1.499964e-01	1.787020e-01		-1.617007e-01	-1.865762e-01	-3.812530e-01	4.542154e-01
-	Transition dipole moment:	0 -> 6		1.309307e-02	-5.038114e-02	6.409666e-02	8.257160e-02		3.327927e-02	-1.280561e-01	1.629175e-01	2.098761e-01
-	Transition dipole moment:	0 -> 7		-3.831442e-02	-3.424918e-02	1.444767e-01	1.533445e-01		-9.738556e-02	-8.705275e-02	3.672233e-01	3.897628e-01
-	Transition dipole moment:	0 -> 8		1.533597e+00	-2.860780e-01	-1.516621e-01	1.567406e+00		3.898015e+00	-7.271379e-01	-3.854867e-01	3.983949e+00
-	Transition dipole moment:	0 -> 9		-1.600855e-01	-1.226757e-01	-6.811610e-01	7.103922e-01		-4.068968e-01	-3.118105e-01	-1.731339e+00	1.805637e+00
-	Transition dipole moment:	0 -> 10		-1.625732e-01	-5.944126e-01	1.158167e-01	6.270326e-01		-4.132199e-01	-1.510846e+00	2.943766e-01	1.593758e+00
-	Transition dipole moment:	0 -> 11		7.031408e-02	1.743859e-01	-6.266556e-02	1.981956e-01		1.787206e-01	4.432449e-01	-1.592800e-01	5.037630e-01
-	Transition dipole moment:	0 -> 12		-5.956327e-02	-6.323369e-02	-2.018340e-01	2.197345e-01		-1.513948e-01	-1.607240e-01	-5.130109e-01	5.585095e-01
-	Transition dipole moment:	0 -> 13		9.656737e-03	-2.847190e-02	7.011119e-02	7.628552e-02		2.454498e-02	-7.236837e-02	1.782049e-01	1.938985e-01
-	Transition dipole moment:	0 -> 14		6.297123e-03	1.796989e-02	-5.205520e-03	1.974001e-02		1.600569e-02	4.567491e-02	-1.323112e-02	5.017411e-02
-	Transition dipole moment:	0 -> 15		-9.645541e-04	1.844958e-03	-9.713889e-03	9.934479e-03		-2.451652e-03	4.689415e-03	-2.469025e-02	2.525093e-02
-	Transition dipole moment:	0 -> 16		2.789934e-02	-1.365983e-01	-5.869222e-01	6.032538e-01		7.091307e-02	-3.471982e-01	-1.491808e+00	1.533319e+00
-	Transition dipole moment:	0 -> 17		3.523866e-03	-6.499421e-01	1.489922e-01	6.668101e-01		8.956777e-03	-1.651988e+00	3.787005e-01	1.694863e+00
-	Transition dipole moment:	0 -> 18		-1.810084e-02	9.776992e-03	-3.441226e-03	2.085838e-02		-4.600775e-02	2.485064e-02	-8.746726e-03	5.301672e-02
-	Transition dipole moment:	0 -> 19		-8.241570e-02	-3.147858e-02	6.996568e-02	1.125986e-01		-2.094799e-01	-8.001059e-02	1.778351e-01	2.861972e-01
-	Transition dipole moment:	0 -> 20		4.898089e-03	5.743028e-02	-1.082991e-02	5.864738e-02		1.244970e-02	1.459733e-01	-2.752689e-02	1.490668e-01
-	Transition dipole moment:	0 -> 21		3.924934e-01	7.892660e-02	6.550142e-02	4.056734e-01		9.976188e-01	2.006115e-01	1.664880e-01	1.031119e+00
-	Transition dipole moment:	0 -> 22		-2.658082e-02	7.891303e-03	-5.062098e-04	2.773209e-02		-6.756171e-02	2.005770e-02	-1.286657e-03	7.048795e-02
-	Transition dipole moment:	0 -> 23		-2.809889e-02	-4.106212e-04	9.946012e-03	2.981006e-02		-7.142028e-02	-1.043695e-03	2.528025e-02	7.576963e-02
-	Transition dipole moment:	0 -> 24		-3.642107e-05	-1.572251e-02	-1.297820e-01	1.307308e-01		-9.257315e-05	-3.996264e-02	-3.298729e-01	3.322847e-01
-	Transition dipole moment:	0 -> 25		1.449327e-03	-5.168553e-02	1.205186e-01	1.311421e-01		3.683824e-03	-1.313715e-01	3.063279e-01	3.333299e-01
-	Transition dipole moment:	0 -> 26		9.428948e-03	-1.079166e-01	-1.177407e-01	1.599930e-01		2.396600e-02	-2.742966e-01	-2.992671e-01	4.066618e-01
-	Transition dipole moment:	0 -> 27		7.900952e-03	7.883630e-02	2.508969e-02	8.310884e-02		2.008222e-02	2.003819e-01	6.377165e-02	2.112417e-01
-	Transition dipole moment:	0 -> 28		-5.405092e-02	2.602982e-01	6.900413e-01	7.394820e-01		-1.373838e-01	6.616122e-01	1.753910e+00	1.879576e+00
-	Transition dipole moment:	0 -> 29		-4.382705e-02	5.756878e-01	-2.585906e-01	6.326187e-01		-1.113973e-01	1.463253e+00	-6.572720e-01	1.607957e+00
-	Transition dipole moment:	0 -> 30		-1.513147e-01	-2.063637e-01	-1.645781e-01	3.042500e-01		-3.846037e-01	-5.245244e-01	-4.183159e-01	7.733266e-01
-	Transition dipole moment:	0 -> 31		-1.132424e-02	-3.917168e-03	1.013536e-01	1.020595e-01		-2.878335e-02	-9.956449e-03	2.576153e-01	2.594094e-01
-	Transition dipole moment:	0 -> 32		-6.306360e-03	-8.894748e-04	4.654374e-02	4.697746e-02		-1.602917e-02	-2.260820e-03	1.183024e-01	1.194048e-01
-	Transition dipole moment:	0 -> 33		-9.292644e-03	-1.883291e-01	1.238983e-01	2.256214e-01		-2.361955e-02	-4.786849e-01	3.149182e-01	5.734724e-01
-	Transition dipole moment:	0 -> 34		1.972912e-02	3.507856e-01	-6.355776e-02	3.570426e-01		5.014643e-02	8.916084e-01	-1.615477e-01	9.075119e-01
-	Transition dipole moment:	0 -> 35		-3.410345e-03	-3.217028e-02	-2.528014e-01	2.548630e-01		-8.668233e-03	-8.176871e-02	-6.425573e-01	6.477972e-01
-	Transition dipole moment:	0 -> 36		-5.031876e-02	-4.508037e-03	-1.050846e-03	5.053123e-02		-1.278976e-01	-1.145829e-02	-2.670986e-03	1.284376e-01
-	Transition dipole moment:	0 -> 37		-2.507290e-02	1.623207e-03	3.874647e-03	2.542239e-02		-6.372897e-02	4.125782e-03	9.848373e-03	6.461729e-02
-	Transition dipole moment:	0 -> 38		6.011935e-02	7.090157e-03	-1.865881e-03	6.056475e-02		1.528082e-01	1.802138e-02	-4.742599e-03	1.539403e-01
-	Transition dipole moment:	0 -> 39		1.075702e+00	-3.519867e-02	-1.317100e-02	1.076358e+00		2.734162e+00	-8.946611e-02	-3.347736e-02	2.735830e+00
-	Transition dipole moment:	0 -> 40		-9.427517e-02	-3.293323e-03	-1.035313e-02	9.489911e-02		-2.396236e-01	-8.370795e-03	-2.631502e-02	2.412095e-01
-	Transition dipole moment:	0 -> 41		7.636499e-02	-1.492923e-03	8.921621e-04	7.638479e-02		1.941005e-01	-3.794633e-03	2.267650e-03	1.941508e-01
-	Transition dipole moment:	0 -> 42		-7.221378e-02	1.047948e-02	4.842015e-03	7.313067e-02		-1.835492e-01	2.663618e-02	1.230718e-02	1.858797e-01
-	Transition dipole moment:	0 -> 43		1.038502e+00	-1.397401e-02	6.497921e-03	1.038617e+00		2.639610e+00	-3.551840e-02	1.651607e-02	2.639900e+00
-	Transition dipole moment:	0 -> 44		-1.293768e-01	-7.684017e-02	-2.331096e-01	2.774578e-01		-3.288431e-01	-1.953083e-01	-5.925056e-01	7.052276e-01
-	Transition dipole moment:	0 -> 45		-1.215259e-01	-2.027882e-01	6.893499e-02	2.462592e-01		-3.088880e-01	-5.154362e-01	1.752153e-01	6.259287e-01
-	Transition dipole moment:	0 -> 46		4.452928e-02	-1.281350e-02	-2.002373e-02	5.047764e-02		1.131822e-01	-3.256868e-02	-5.089525e-02	1.283014e-01
-	Transition dipole moment:	0 -> 47		-7.686087e-01	4.122989e-02	1.429970e-02	7.698466e-01		-1.953609e+00	1.047960e-01	3.634622e-02	1.956755e+00
-	Transition dipole moment:	0 -> 48		-1.798839e-01	1.300198e-02	2.432364e-02	1.819860e-01		-4.572194e-01	3.304775e-02	6.182454e-02	4.625624e-01
-	Transition dipole moment:	0 -> 49		3.194130e-03	1.682363e-02	-5.440502e-03	1.796764e-02		8.118670e-03	4.276142e-02	-1.382838e-02	4.566920e-02
-
-
-	Elapsed time(omp) for the CIS = 0.163718[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.034246e-01	-1.177511e-01	-8.204567e-02	1.768996e-01		-2.628791e-01	-2.992935e-01	-2.085393e-01	4.496339e-01	5.615402e-03
+	Transition dipole moment:	0 -> 2		-1.144361e-01	-2.859516e-01	-1.321022e+00	1.356453e+00		-2.908676e-01	-7.268165e-01	-3.357704e+00	3.447759e+00	3.510133e-01
+	Transition dipole moment:	0 -> 3		1.538229e-01	1.299995e+00	-2.699943e-01	1.336617e+00		3.909789e-01	3.304259e+00	-6.862571e-01	3.397343e+00	3.435244e-01
+	Transition dipole moment:	0 -> 4		6.400098e-03	-6.329902e-02	2.015093e-01	2.113143e-01		1.626743e-02	-1.608901e-01	5.121857e-01	5.371075e-01	8.718193e-03
+	Transition dipole moment:	0 -> 5		-6.361793e-02	-7.340469e-02	-1.499964e-01	1.787020e-01		-1.617007e-01	-1.865762e-01	-3.812530e-01	4.542154e-01	6.310869e-03
+	Transition dipole moment:	0 -> 6		1.309307e-02	-5.038114e-02	6.409666e-02	8.257160e-02		3.327927e-02	-1.280561e-01	1.629175e-01	2.098761e-01	1.366215e-03
+	Transition dipole moment:	0 -> 7		-3.831442e-02	-3.424918e-02	1.444767e-01	1.533445e-01		-9.738556e-02	-8.705275e-02	3.672233e-01	3.897628e-01	5.068053e-03
+	Transition dipole moment:	0 -> 8		1.533597e+00	-2.860780e-01	-1.516621e-01	1.567406e+00		3.898015e+00	-7.271379e-01	-3.854867e-01	3.983949e+00	5.318689e-01
+	Transition dipole moment:	0 -> 9		-1.600855e-01	-1.226757e-01	-6.811610e-01	7.103922e-01		-4.068968e-01	-3.118105e-01	-1.731339e+00	1.805637e+00	1.131590e-01
+	Transition dipole moment:	0 -> 10		-1.625732e-01	-5.944126e-01	1.158167e-01	6.270326e-01		-4.132199e-01	-1.510846e+00	2.943766e-01	1.593758e+00	8.882582e-02
+	Transition dipole moment:	0 -> 11		7.031408e-02	1.743859e-01	-6.266556e-02	1.981956e-01		1.787206e-01	4.432449e-01	-1.592800e-01	5.037630e-01	8.950552e-03
+	Transition dipole moment:	0 -> 12		-5.956327e-02	-6.323369e-02	-2.018340e-01	2.197345e-01		-1.513948e-01	-1.607240e-01	-5.130109e-01	5.585095e-01	1.118140e-02
+	Transition dipole moment:	0 -> 13		9.656737e-03	-2.847190e-02	7.011119e-02	7.628552e-02		2.454498e-02	-7.236837e-02	1.782049e-01	1.938985e-01	1.354896e-03
+	Transition dipole moment:	0 -> 14		6.297123e-03	1.796989e-02	-5.205520e-03	1.974001e-02		1.600569e-02	4.567491e-02	-1.323112e-02	5.017411e-02	9.356149e-05
+	Transition dipole moment:	0 -> 15		-9.645541e-04	1.844958e-03	-9.713889e-03	9.934479e-03		-2.451652e-03	4.689415e-03	-2.469025e-02	2.525093e-02	2.388240e-05
+	Transition dipole moment:	0 -> 16		2.789934e-02	-1.365983e-01	-5.869222e-01	6.032538e-01		7.091307e-02	-3.471982e-01	-1.491808e+00	1.533319e+00	9.424744e-02
+	Transition dipole moment:	0 -> 17		3.523866e-03	-6.499421e-01	1.489922e-01	6.668101e-01		8.956777e-03	-1.651988e+00	3.787005e-01	1.694863e+00	1.166043e-01
+	Transition dipole moment:	0 -> 18		-1.810084e-02	9.776992e-03	-3.441226e-03	2.085838e-02		-4.600775e-02	2.485064e-02	-8.746726e-03	5.301672e-02	1.158267e-04
+	Transition dipole moment:	0 -> 19		-8.241570e-02	-3.147858e-02	6.996568e-02	1.125986e-01		-2.094799e-01	-8.001059e-02	1.778351e-01	2.861972e-01	3.410014e-03
+	Transition dipole moment:	0 -> 20		4.898089e-03	5.743028e-02	-1.082991e-02	5.864738e-02		1.244970e-02	1.459733e-01	-2.752689e-02	1.490668e-01	9.274558e-04
+	Transition dipole moment:	0 -> 21		3.924934e-01	7.892660e-02	6.550142e-02	4.056734e-01		9.976188e-01	2.006115e-01	1.664880e-01	1.031119e+00	4.524396e-02
+	Transition dipole moment:	0 -> 22		-2.658082e-02	7.891303e-03	-5.062098e-04	2.773209e-02		-6.756171e-02	2.005770e-02	-1.286657e-03	7.048795e-02	2.235306e-04
+	Transition dipole moment:	0 -> 23		-2.809889e-02	-4.106212e-04	9.946012e-03	2.981006e-02		-7.142028e-02	-1.043695e-03	2.528025e-02	7.576963e-02	2.591988e-04
+	Transition dipole moment:	0 -> 24		-3.642107e-05	-1.572251e-02	-1.297820e-01	1.307308e-01		-9.257315e-05	-3.996264e-02	-3.298729e-01	3.322847e-01	5.299933e-03
+	Transition dipole moment:	0 -> 25		1.449327e-03	-5.168553e-02	1.205186e-01	1.311421e-01		3.683824e-03	-1.313715e-01	3.063279e-01	3.333299e-01	5.373603e-03
+	Transition dipole moment:	0 -> 26		9.428948e-03	-1.079166e-01	-1.177407e-01	1.599930e-01		2.396600e-02	-2.742966e-01	-2.992671e-01	4.066618e-01	8.053171e-03
+	Transition dipole moment:	0 -> 27		7.900952e-03	7.883630e-02	2.508969e-02	8.310884e-02		2.008222e-02	2.003819e-01	6.377165e-02	2.112417e-01	2.183574e-03
+	Transition dipole moment:	0 -> 28		-5.405092e-02	2.602982e-01	6.900413e-01	7.394820e-01		-1.373838e-01	6.616122e-01	1.753910e+00	1.879576e+00	1.741344e-01
+	Transition dipole moment:	0 -> 29		-4.382705e-02	5.756878e-01	-2.585906e-01	6.326187e-01		-1.113973e-01	1.463253e+00	-6.572720e-01	1.607957e+00	1.283511e-01
+	Transition dipole moment:	0 -> 30		-1.513147e-01	-2.063637e-01	-1.645781e-01	3.042500e-01		-3.846037e-01	-5.245244e-01	-4.183159e-01	7.733266e-01	3.010720e-02
+	Transition dipole moment:	0 -> 31		-1.132424e-02	-3.917168e-03	1.013536e-01	1.020595e-01		-2.878335e-02	-9.956449e-03	2.576153e-01	2.594094e-01	3.407302e-03
+	Transition dipole moment:	0 -> 32		-6.306360e-03	-8.894748e-04	4.654374e-02	4.697746e-02		-1.602917e-02	-2.260820e-03	1.183024e-01	1.194048e-01	7.234974e-04
+	Transition dipole moment:	0 -> 33		-9.292644e-03	-1.883291e-01	1.238983e-01	2.256214e-01		-2.361955e-02	-4.786849e-01	3.149182e-01	5.734724e-01	1.683602e-02
+	Transition dipole moment:	0 -> 34		1.972912e-02	3.507856e-01	-6.355776e-02	3.570426e-01		5.014643e-02	8.916084e-01	-1.615477e-01	9.075119e-01	4.274267e-02
+	Transition dipole moment:	0 -> 35		-3.410345e-03	-3.217028e-02	-2.528014e-01	2.548630e-01		-8.668233e-03	-8.176871e-02	-6.425573e-01	6.477972e-01	2.187111e-02
+	Transition dipole moment:	0 -> 36		-5.031876e-02	-4.508037e-03	-1.050846e-03	5.053123e-02		-1.278976e-01	-1.145829e-02	-2.670986e-03	1.284376e-01	1.207897e-03
+	Transition dipole moment:	0 -> 37		-2.507290e-02	1.623207e-03	3.874647e-03	2.542239e-02		-6.372897e-02	4.125782e-03	9.848373e-03	6.461729e-02	3.080967e-04
+	Transition dipole moment:	0 -> 38		6.011935e-02	7.090157e-03	-1.865881e-03	6.056475e-02		1.528082e-01	1.802138e-02	-4.742599e-03	1.539403e-01	1.752675e-03
+	Transition dipole moment:	0 -> 39		1.075702e+00	-3.519867e-02	-1.317100e-02	1.076358e+00		2.734162e+00	-8.946611e-02	-3.347736e-02	2.735830e+00	5.615723e-01
+	Transition dipole moment:	0 -> 40		-9.427517e-02	-3.293323e-03	-1.035313e-02	9.489911e-02		-2.396236e-01	-8.370795e-03	-2.631502e-02	2.412095e-01	4.471668e-03
+	Transition dipole moment:	0 -> 41		7.636499e-02	-1.492923e-03	8.921621e-04	7.638479e-02		1.941005e-01	-3.794633e-03	2.267650e-03	1.941508e-01	2.906472e-03
+	Transition dipole moment:	0 -> 42		-7.221378e-02	1.047948e-02	4.842015e-03	7.313067e-02		-1.835492e-01	2.663618e-02	1.230718e-02	1.858797e-01	2.665700e-03
+	Transition dipole moment:	0 -> 43		1.038502e+00	-1.397401e-02	6.497921e-03	1.038617e+00		2.639610e+00	-3.551840e-02	1.651607e-02	2.639900e+00	7.971444e-01
+	Transition dipole moment:	0 -> 44		-1.293768e-01	-7.684017e-02	-2.331096e-01	2.774578e-01		-3.288431e-01	-1.953083e-01	-5.925056e-01	7.052276e-01	5.902545e-02
+	Transition dipole moment:	0 -> 45		-1.215259e-01	-2.027882e-01	6.893499e-02	2.462592e-01		-3.088880e-01	-5.154362e-01	1.752153e-01	6.259287e-01	4.662711e-02
+	Transition dipole moment:	0 -> 46		4.452928e-02	-1.281350e-02	-2.002373e-02	5.047764e-02		1.131822e-01	-3.256868e-02	-5.089525e-02	1.283014e-01	1.975232e-03
+	Transition dipole moment:	0 -> 47		-7.686087e-01	4.122989e-02	1.429970e-02	7.698466e-01		-1.953609e+00	1.047960e-01	3.634622e-02	1.956755e+00	4.630970e-01
+	Transition dipole moment:	0 -> 48		-1.798839e-01	1.300198e-02	2.432364e-02	1.819860e-01		-4.572194e-01	3.304775e-02	6.182454e-02	4.625624e-01	2.602513e-02
+	Transition dipole moment:	0 -> 49		3.194130e-03	1.682363e-02	-5.440502e-03	1.796764e-02		8.118670e-03	4.276142e-02	-1.382838e-02	4.566920e-02	2.543282e-04
+
+
+	Elapsed time(omp) for the CIS = 0.033520[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1913,14 +1913,14 @@ h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
 **********  DONE: Monte Carlo  **********
 
 	Summary for memory usage:
-		Max Heap: 0.605600[MB].
+		Max Heap: 0.725488[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 1.36[s].  <<<<<
-     >>>>>  Elapsed time: 2[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 1.43942[s].  <<<<<
+     >>>>>  CPU time: 0.252384[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 0.247279[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/c2h6_pm3_directCIS_singlet_force.dat
+++ b/test/c2h6_pm3_directCIS_singlet_force.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:14  <<<<<
+     >>>>>  Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:1  <<<<<
 
 
 **********  START: Parse input  **********
@@ -126,13 +126,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744436e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258139e-02
 
-	Elapsed time(omp) for the SCF = 0.052632[s].
+	Elapsed time(omp) for the SCF = 0.014537[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.064042[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027432[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -295,59 +295,59 @@ geometry_end |
 	Electronic dipole moment:	48	3.556116e-02	-3.926405e-02	-4.576324e-03	5.317146e-02		9.038747e-02	-9.979927e-02	-1.163186e-02	1.351484e-01
 	Electronic dipole moment:	49	-2.718740e-02	-3.933908e-02	-8.968246e-03	4.865334e-02		-6.910350e-02	-9.998999e-02	-2.279501e-02	1.236645e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.118444e-01	-1.561784e-01	-2.573410e-02	1.938121e-01		-2.842803e-01	-3.969660e-01	-6.540957e-02	4.926212e-01
-	Transition dipole moment:	0 -> 2		3.500864e-02	6.457831e-02	1.359872e+00	1.361854e+00		8.898311e-02	1.641417e-01	3.456449e+00	3.461489e+00
-	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119752e-01	3.419316e+00	-1.872106e-01	3.449129e+00
-	Transition dipole moment:	0 -> 4		-1.749022e-03	-9.050795e-02	-1.317183e-01	1.598263e-01		-4.445571e-03	-2.300483e-01	-3.347945e-01	4.062380e-01
-	Transition dipole moment:	0 -> 5		-2.060249e-02	-1.358927e-02	-1.975793e-02	3.161497e-02		-5.236631e-02	-3.454047e-02	-5.021965e-02	8.035726e-02
-	Transition dipole moment:	0 -> 6		-2.355488e-03	2.308803e-03	1.808612e-02	1.838441e-02		-5.987055e-03	5.868393e-03	4.597035e-02	4.672853e-02
-	Transition dipole moment:	0 -> 7		-6.284093e-02	-5.323691e-03	1.589540e-01	1.710079e-01		-1.597258e-01	-1.353148e-02	4.040208e-01	4.346587e-01
-	Transition dipole moment:	0 -> 8		-1.548297e+00	2.493868e-01	5.129108e-02	1.569092e+00		-3.935380e+00	6.338781e-01	1.303689e-01	3.988235e+00
-	Transition dipole moment:	0 -> 9		5.792669e-02	2.826650e-02	6.839943e-01	6.870245e-01		1.472350e-01	7.184628e-02	1.738540e+00	1.746243e+00
-	Transition dipole moment:	0 -> 10		-1.559158e-01	-6.352135e-01	2.343820e-02	6.544886e-01		-3.962984e-01	-1.614552e+00	5.957398e-02	1.663544e+00
-	Transition dipole moment:	0 -> 11		4.371942e-02	1.174372e-01	-2.539840e-02	1.278592e-01		1.111237e-01	2.984957e-01	-6.455631e-02	3.249856e-01
-	Transition dipole moment:	0 -> 12		-1.835135e-02	-1.988203e-02	-2.396885e-01	2.412108e-01		-4.664449e-02	-5.053510e-02	-6.092276e-01	6.130969e-01
-	Transition dipole moment:	0 -> 13		1.226145e-03	3.436391e-03	-3.688926e-02	3.706926e-02		3.116549e-03	8.734437e-03	-9.376317e-02	9.422067e-02
-	Transition dipole moment:	0 -> 14		-4.024922e-03	7.641114e-03	-4.159243e-03	9.585715e-03		-1.023033e-02	1.942178e-02	-1.057174e-02	2.436446e-02
-	Transition dipole moment:	0 -> 15		-2.384050e-03	-1.768759e-03	2.179608e-03	3.682783e-03		-6.059652e-03	-4.495739e-03	5.540011e-03	9.360704e-03
-	Transition dipole moment:	0 -> 16		7.450206e-03	-3.664228e-02	-6.123607e-01	6.135013e-01		1.893654e-02	-9.313540e-02	-1.556466e+00	1.559365e+00
-	Transition dipole moment:	0 -> 17		-4.651214e-03	-6.666583e-01	4.862223e-02	6.684452e-01		-1.182221e-02	-1.694477e+00	1.235854e-01	1.699019e+00
-	Transition dipole moment:	0 -> 18		4.208700e-03	6.234557e-02	1.747129e-02	6.488397e-02		1.069745e-02	1.584667e-01	4.440761e-02	1.649186e-01
-	Transition dipole moment:	0 -> 19		-2.322641e-03	-2.435729e-02	-2.689451e-02	3.635913e-02		-5.903567e-03	-6.191006e-02	-6.835903e-02	9.241572e-02
-	Transition dipole moment:	0 -> 20		-1.309714e-02	1.722918e-02	-1.333568e-02	2.542086e-02		-3.328961e-02	4.379221e-02	-3.389593e-02	6.461339e-02
-	Transition dipole moment:	0 -> 21		4.028466e-01	6.174913e-02	1.869918e-02	4.079804e-01		1.023934e+00	1.569507e-01	4.752858e-02	1.036983e+00
-	Transition dipole moment:	0 -> 22		-8.601329e-03	-2.077280e-03	-4.300465e-03	9.838290e-03		-2.186240e-02	-5.279921e-03	-1.093069e-02	2.500644e-02
-	Transition dipole moment:	0 -> 23		1.363854e-02	-1.117716e-03	2.597930e-04	1.368673e-02		3.466572e-02	-2.840951e-03	6.603281e-04	3.478820e-02
-	Transition dipole moment:	0 -> 24		-2.478471e-03	5.419958e-03	1.717469e-02	1.817935e-02		-6.299647e-03	1.377616e-02	4.365371e-02	4.620730e-02
-	Transition dipole moment:	0 -> 25		-1.105736e-03	1.531997e-02	-3.839056e-02	4.134923e-02		-2.810501e-03	3.893948e-02	-9.757908e-02	1.050993e-01
-	Transition dipole moment:	0 -> 26		-1.993180e-03	6.246820e-04	2.615843e-03	3.347481e-03		-5.066159e-03	1.587784e-03	6.648811e-03	8.508449e-03
-	Transition dipole moment:	0 -> 27		3.354249e-03	4.601006e-02	-1.493655e-01	1.563273e-01		8.525652e-03	1.169459e-01	-3.796494e-01	3.973445e-01
-	Transition dipole moment:	0 -> 28		-1.924436e-02	8.941509e-02	7.431029e-01	7.487105e-01		-4.891429e-02	2.272705e-01	1.888780e+00	1.903033e+00
-	Transition dipole moment:	0 -> 29		-9.485346e-02	6.244805e-01	-8.089179e-02	6.368019e-01		-2.410935e-01	1.587272e+00	-2.056065e-01	1.618589e+00
-	Transition dipole moment:	0 -> 30		1.234456e-01	3.129465e-01	1.489131e-02	3.367433e-01		3.137674e-01	7.954308e-01	3.784994e-02	8.559163e-01
-	Transition dipole moment:	0 -> 31		4.299735e-02	1.243232e-01	6.373826e-02	1.461766e-01		1.092884e-01	3.159982e-01	1.620065e-01	3.715440e-01
-	Transition dipole moment:	0 -> 32		1.073663e-02	-3.119279e-03	1.969313e-02	2.264563e-02		2.728979e-02	-7.928418e-03	5.005496e-02	5.755946e-02
-	Transition dipole moment:	0 -> 33		-5.049212e-03	-4.498664e-02	1.043535e-01	1.137495e-01		-1.283382e-02	-1.143447e-01	2.652403e-01	2.891225e-01
-	Transition dipole moment:	0 -> 34		3.305217e-02	3.172199e-01	-1.388295e-01	3.478427e-01		8.401024e-02	8.062927e-01	-3.528695e-01	8.841281e-01
-	Transition dipole moment:	0 -> 35		-1.494908e-02	-1.471995e-01	-2.666062e-01	3.049099e-01		-3.799678e-02	-3.741440e-01	-6.776454e-01	7.750037e-01
-	Transition dipole moment:	0 -> 36		3.954567e-02	4.870303e-04	1.030319e-03	3.956209e-02		1.005151e-01	1.237908e-03	2.618810e-03	1.005568e-01
-	Transition dipole moment:	0 -> 37		2.760136e-02	4.405296e-04	5.786873e-03	2.820491e-02		7.015567e-02	1.119715e-03	1.470877e-02	7.168974e-02
-	Transition dipole moment:	0 -> 38		5.694093e-02	1.267048e-03	6.591126e-04	5.695884e-02		1.447294e-01	3.220516e-03	1.675298e-03	1.447750e-01
-	Transition dipole moment:	0 -> 39		1.083132e+00	-2.032955e-02	-2.610359e-03	1.083326e+00		2.753049e+00	-5.167256e-02	-6.634871e-03	2.753542e+00
-	Transition dipole moment:	0 -> 40		2.792473e-02	3.658863e-04	7.821329e-03	2.900169e-02		7.097761e-02	9.299904e-04	1.987984e-02	7.371495e-02
-	Transition dipole moment:	0 -> 41		1.032320e-03	4.708500e-03	2.592559e-03	5.473300e-03		2.623897e-03	1.196782e-02	6.589628e-03	1.391174e-02
-	Transition dipole moment:	0 -> 42		8.032183e-02	-5.645468e-03	3.350375e-04	8.052068e-02		2.041578e-01	-1.434935e-02	8.515807e-04	2.046632e-01
-	Transition dipole moment:	0 -> 43		1.040201e+00	-1.199663e-02	2.954886e-03	1.040274e+00		2.643928e+00	-3.049241e-02	7.510573e-03	2.644114e+00
-	Transition dipole moment:	0 -> 44		-3.749651e-02	-1.814612e-02	-2.385025e-01	2.421130e-01		-9.530663e-02	-4.612285e-02	-6.062130e-01	6.153901e-01
-	Transition dipole moment:	0 -> 45		-1.547467e-01	-2.241018e-01	1.376219e-02	2.726858e-01		-3.933270e-01	-5.696100e-01	3.498001e-02	6.930983e-01
-	Transition dipole moment:	0 -> 46		3.804169e-02	4.191453e-03	4.178408e-03	3.849932e-02		9.669236e-02	1.065361e-02	1.062046e-02	9.785553e-02
-	Transition dipole moment:	0 -> 47		-7.926593e-01	3.568011e-02	4.913767e-03	7.934771e-01		-2.014739e+00	9.068981e-02	1.248955e-02	2.016818e+00
-	Transition dipole moment:	0 -> 48		2.401292e-03	-4.424909e-03	-6.948841e-03	8.580933e-03		6.103476e-03	-1.124700e-02	-1.766220e-02	2.181056e-02
-	Transition dipole moment:	0 -> 49		-1.126068e-03	5.031786e-03	-3.464105e-03	6.211837e-03		-2.862181e-03	1.278953e-02	-8.804879e-03	1.578892e-02
-
-
-	Elapsed time(omp) for the CIS = 0.087707[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.118444e-01	-1.561784e-01	-2.573410e-02	1.938121e-01		-2.842803e-01	-3.969660e-01	-6.540957e-02	4.926212e-01	6.742563e-03
+	Transition dipole moment:	0 -> 2		3.500864e-02	6.457831e-02	1.359872e+00	1.361854e+00		8.898311e-02	1.641417e-01	3.456449e+00	3.461489e+00	3.528302e-01
+	Transition dipole moment:	0 -> 3		1.620835e-01	1.345262e+00	-7.365429e-02	1.356992e+00		4.119752e-01	3.419316e+00	-1.872106e-01	3.449129e+00	3.554947e-01
+	Transition dipole moment:	0 -> 4		-1.749022e-03	-9.050795e-02	-1.317183e-01	1.598263e-01		-4.445571e-03	-2.300483e-01	-3.347945e-01	4.062380e-01	4.997051e-03
+	Transition dipole moment:	0 -> 5		-2.060249e-02	-1.358927e-02	-1.975793e-02	3.161497e-02		-5.236631e-02	-3.454047e-02	-5.021965e-02	8.035726e-02	1.966522e-04
+	Transition dipole moment:	0 -> 6		-2.355488e-03	2.308803e-03	1.808612e-02	1.838441e-02		-5.987055e-03	5.868393e-03	4.597035e-02	4.672853e-02	6.787588e-05
+	Transition dipole moment:	0 -> 7		-6.284093e-02	-5.323691e-03	1.589540e-01	1.710079e-01		-1.597258e-01	-1.353148e-02	4.040208e-01	4.346587e-01	6.301585e-03
+	Transition dipole moment:	0 -> 8		-1.548297e+00	2.493868e-01	5.129108e-02	1.569092e+00		-3.935380e+00	6.338781e-01	1.303689e-01	3.988235e+00	5.330477e-01
+	Transition dipole moment:	0 -> 9		5.792669e-02	2.826650e-02	6.839943e-01	6.870245e-01		1.472350e-01	7.184628e-02	1.738540e+00	1.746243e+00	1.054302e-01
+	Transition dipole moment:	0 -> 10		-1.559158e-01	-6.352135e-01	2.343820e-02	6.544886e-01		-3.962984e-01	-1.614552e+00	5.957398e-02	1.663544e+00	9.717737e-02
+	Transition dipole moment:	0 -> 11		4.371942e-02	1.174372e-01	-2.539840e-02	1.278592e-01		1.111237e-01	2.984957e-01	-6.455631e-02	3.249856e-01	3.733815e-03
+	Transition dipole moment:	0 -> 12		-1.835135e-02	-1.988203e-02	-2.396885e-01	2.412108e-01		-4.664449e-02	-5.053510e-02	-6.092276e-01	6.130969e-01	1.343921e-02
+	Transition dipole moment:	0 -> 13		1.226145e-03	3.436391e-03	-3.688926e-02	3.706926e-02		3.116549e-03	8.734437e-03	-9.376317e-02	9.422067e-02	3.197949e-04
+	Transition dipole moment:	0 -> 14		-4.024922e-03	7.641114e-03	-4.159243e-03	9.585715e-03		-1.023033e-02	1.942178e-02	-1.057174e-02	2.436446e-02	2.209469e-05
+	Transition dipole moment:	0 -> 15		-2.384050e-03	-1.768759e-03	2.179608e-03	3.682783e-03		-6.059652e-03	-4.495739e-03	5.540011e-03	9.360704e-03	3.271759e-06
+	Transition dipole moment:	0 -> 16		7.450206e-03	-3.664228e-02	-6.123607e-01	6.135013e-01		1.893654e-02	-9.313540e-02	-1.556466e+00	1.559365e+00	9.735506e-02
+	Transition dipole moment:	0 -> 17		-4.651214e-03	-6.666583e-01	4.862223e-02	6.684452e-01		-1.182221e-02	-1.694477e+00	1.235854e-01	1.699019e+00	1.173874e-01
+	Transition dipole moment:	0 -> 18		4.208700e-03	6.234557e-02	1.747129e-02	6.488397e-02		1.069745e-02	1.584667e-01	4.440761e-02	1.649186e-01	1.123251e-03
+	Transition dipole moment:	0 -> 19		-2.322641e-03	-2.435729e-02	-2.689451e-02	3.635913e-02		-5.903567e-03	-6.191006e-02	-6.835903e-02	9.241572e-02	3.541591e-04
+	Transition dipole moment:	0 -> 20		-1.309714e-02	1.722918e-02	-1.333568e-02	2.542086e-02		-3.328961e-02	4.379221e-02	-3.389593e-02	6.461339e-02	1.745908e-04
+	Transition dipole moment:	0 -> 21		4.028466e-01	6.174913e-02	1.869918e-02	4.079804e-01		1.023934e+00	1.569507e-01	4.752858e-02	1.036983e+00	4.575104e-02
+	Transition dipole moment:	0 -> 22		-8.601329e-03	-2.077280e-03	-4.300465e-03	9.838290e-03		-2.186240e-02	-5.279921e-03	-1.093069e-02	2.500644e-02	2.798491e-05
+	Transition dipole moment:	0 -> 23		1.363854e-02	-1.117716e-03	2.597930e-04	1.368673e-02		3.466572e-02	-2.840951e-03	6.603281e-04	3.478820e-02	5.484884e-05
+	Transition dipole moment:	0 -> 24		-2.478471e-03	5.419958e-03	1.717469e-02	1.817935e-02		-6.299647e-03	1.377616e-02	4.365371e-02	4.620730e-02	1.021279e-04
+	Transition dipole moment:	0 -> 25		-1.105736e-03	1.531997e-02	-3.839056e-02	4.134923e-02		-2.810501e-03	3.893948e-02	-9.757908e-02	1.050993e-01	5.347373e-04
+	Transition dipole moment:	0 -> 26		-1.993180e-03	6.246820e-04	2.615843e-03	3.347481e-03		-5.066159e-03	1.587784e-03	6.648811e-03	8.508449e-03	3.525913e-06
+	Transition dipole moment:	0 -> 27		3.354249e-03	4.601006e-02	-1.493655e-01	1.563273e-01		8.525652e-03	1.169459e-01	-3.796494e-01	3.973445e-01	7.748274e-03
+	Transition dipole moment:	0 -> 28		-1.924436e-02	8.941509e-02	7.431029e-01	7.487105e-01		-4.891429e-02	2.272705e-01	1.888780e+00	1.903033e+00	1.780844e-01
+	Transition dipole moment:	0 -> 29		-9.485346e-02	6.244805e-01	-8.089179e-02	6.368019e-01		-2.410935e-01	1.587272e+00	-2.056065e-01	1.618589e+00	1.300791e-01
+	Transition dipole moment:	0 -> 30		1.234456e-01	3.129465e-01	1.489131e-02	3.367433e-01		3.137674e-01	7.954308e-01	3.784994e-02	8.559163e-01	3.684438e-02
+	Transition dipole moment:	0 -> 31		4.299735e-02	1.243232e-01	6.373826e-02	1.461766e-01		1.092884e-01	3.159982e-01	1.620065e-01	3.715440e-01	6.962680e-03
+	Transition dipole moment:	0 -> 32		1.073663e-02	-3.119279e-03	1.969313e-02	2.264563e-02		2.728979e-02	-7.928418e-03	5.005496e-02	5.755946e-02	1.686158e-04
+	Transition dipole moment:	0 -> 33		-5.049212e-03	-4.498664e-02	1.043535e-01	1.137495e-01		-1.283382e-02	-1.143447e-01	2.652403e-01	2.891225e-01	4.269706e-03
+	Transition dipole moment:	0 -> 34		3.305217e-02	3.172199e-01	-1.388295e-01	3.478427e-01		8.401024e-02	8.062927e-01	-3.528695e-01	8.841281e-01	4.059669e-02
+	Transition dipole moment:	0 -> 35		-1.494908e-02	-1.471995e-01	-2.666062e-01	3.049099e-01		-3.799678e-02	-3.741440e-01	-6.776454e-01	7.750037e-01	3.121575e-02
+	Transition dipole moment:	0 -> 36		3.954567e-02	4.870303e-04	1.030319e-03	3.956209e-02		1.005151e-01	1.237908e-03	2.618810e-03	1.005568e-01	7.400626e-04
+	Transition dipole moment:	0 -> 37		2.760136e-02	4.405296e-04	5.786873e-03	2.820491e-02		7.015567e-02	1.119715e-03	1.470877e-02	7.168974e-02	3.786909e-04
+	Transition dipole moment:	0 -> 38		5.694093e-02	1.267048e-03	6.591126e-04	5.695884e-02		1.447294e-01	3.220516e-03	1.675298e-03	1.447750e-01	1.551147e-03
+	Transition dipole moment:	0 -> 39		1.083132e+00	-2.032955e-02	-2.610359e-03	1.083326e+00		2.753049e+00	-5.167256e-02	-6.634871e-03	2.753542e+00	5.687665e-01
+	Transition dipole moment:	0 -> 40		2.792473e-02	3.658863e-04	7.821329e-03	2.900169e-02		7.097761e-02	9.299904e-04	1.987984e-02	7.371495e-02	4.171584e-04
+	Transition dipole moment:	0 -> 41		1.032320e-03	4.708500e-03	2.592559e-03	5.473300e-03		2.623897e-03	1.196782e-02	6.589628e-03	1.391174e-02	1.491506e-05
+	Transition dipole moment:	0 -> 42		8.032183e-02	-5.645468e-03	3.350375e-04	8.052068e-02		2.041578e-01	-1.434935e-02	8.515807e-04	2.046632e-01	3.232217e-03
+	Transition dipole moment:	0 -> 43		1.040201e+00	-1.199663e-02	2.954886e-03	1.040274e+00		2.643928e+00	-3.049241e-02	7.510573e-03	2.644114e+00	7.990929e-01
+	Transition dipole moment:	0 -> 44		-3.749651e-02	-1.814612e-02	-2.385025e-01	2.421130e-01		-9.530663e-02	-4.612285e-02	-6.062130e-01	6.153901e-01	4.490230e-02
+	Transition dipole moment:	0 -> 45		-1.547467e-01	-2.241018e-01	1.376219e-02	2.726858e-01		-3.933270e-01	-5.696100e-01	3.498001e-02	6.930983e-01	5.715611e-02
+	Transition dipole moment:	0 -> 46		3.804169e-02	4.191453e-03	4.178408e-03	3.849932e-02		9.669236e-02	1.065361e-02	1.062046e-02	9.785553e-02	1.148549e-03
+	Transition dipole moment:	0 -> 47		-7.926593e-01	3.568011e-02	4.913767e-03	7.934771e-01		-2.014739e+00	9.068981e-02	1.248955e-02	2.016818e+00	4.916563e-01
+	Transition dipole moment:	0 -> 48		2.401292e-03	-4.424909e-03	-6.948841e-03	8.580933e-03		6.103476e-03	-1.124700e-02	-1.766220e-02	2.181056e-02	5.774399e-05
+	Transition dipole moment:	0 -> 49		-1.126068e-03	5.031786e-03	-3.464105e-03	6.211837e-03		-2.862181e-03	1.278953e-02	-8.804879e-03	1.578892e-02	3.039169e-05
+
+
+	Elapsed time(omp) for the CIS = 0.034689[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -440,13 +440,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744385e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.258093e-02
 
-	Elapsed time(omp) for the SCF = 0.039646[s].
+	Elapsed time(omp) for the SCF = 0.004125[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.062133[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027242[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -609,59 +609,59 @@ geometry_end |
 	Electronic dipole moment:	48	3.556136e-02	-3.925874e-02	-4.577276e-03	5.316776e-02		9.038798e-02	-9.978578e-02	-1.163428e-02	1.351390e-01
 	Electronic dipole moment:	49	-2.716332e-02	-3.933854e-02	-8.963964e-03	4.863866e-02		-6.904229e-02	-9.998860e-02	-2.278413e-02	1.236272e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.118801e-01	-1.561396e-01	-2.572400e-02	1.938000e-01		-2.843708e-01	-3.968674e-01	-6.538389e-02	4.925906e-01
-	Transition dipole moment:	0 -> 2		3.499928e-02	6.456249e-02	1.359875e+00	1.361857e+00		8.895931e-02	1.641015e-01	3.456458e+00	3.461495e+00
-	Transition dipole moment:	0 -> 3		1.620469e-01	1.345283e+00	-7.363024e-02	1.357007e+00		4.118823e-01	3.419370e+00	-1.871494e-01	3.449169e+00
-	Transition dipole moment:	0 -> 4		-1.745811e-03	-9.046622e-02	-1.316832e-01	1.597737e-01		-4.437410e-03	-2.299422e-01	-3.347053e-01	4.061043e-01
-	Transition dipole moment:	0 -> 5		-2.059816e-02	-1.359122e-02	-1.974154e-02	3.160275e-02		-5.235531e-02	-3.454545e-02	-5.017800e-02	8.032620e-02
-	Transition dipole moment:	0 -> 6		-2.348923e-03	2.309156e-03	1.808616e-02	1.838365e-02		-5.970367e-03	5.869290e-03	4.597044e-02	4.672660e-02
-	Transition dipole moment:	0 -> 7		-6.270550e-02	-5.347479e-03	1.589116e-01	1.709194e-01		-1.593815e-01	-1.359194e-02	4.039130e-01	4.344340e-01
-	Transition dipole moment:	0 -> 8		-1.548309e+00	2.493702e-01	5.130615e-02	1.569102e+00		-3.935411e+00	6.338359e-01	1.304073e-01	3.988259e+00
-	Transition dipole moment:	0 -> 9		5.792840e-02	2.825594e-02	6.839973e-01	6.870272e-01		1.472393e-01	7.181945e-02	1.738548e+00	1.746249e+00
-	Transition dipole moment:	0 -> 10		-1.559247e-01	-6.352230e-01	2.342925e-02	6.544996e-01		-3.963211e-01	-1.614576e+00	5.955122e-02	1.663572e+00
-	Transition dipole moment:	0 -> 11		4.369977e-02	1.173712e-01	-2.539828e-02	1.277918e-01		1.110737e-01	2.983279e-01	-6.455601e-02	3.248144e-01
-	Transition dipole moment:	0 -> 12		-1.834986e-02	-1.987798e-02	-2.396847e-01	2.412065e-01		-4.664069e-02	-5.052480e-02	-6.092178e-01	6.130860e-01
-	Transition dipole moment:	0 -> 13		1.227423e-03	3.438613e-03	-3.686350e-02	3.704387e-02		3.119799e-03	8.740085e-03	-9.369769e-02	9.415614e-02
-	Transition dipole moment:	0 -> 14		-4.024471e-03	7.643453e-03	-4.160009e-03	9.587722e-03		-1.022919e-02	1.942772e-02	-1.057369e-02	2.436956e-02
-	Transition dipole moment:	0 -> 15		-2.383985e-03	-1.768426e-03	2.177829e-03	3.681529e-03		-6.059486e-03	-4.494892e-03	5.535491e-03	9.357515e-03
-	Transition dipole moment:	0 -> 16		7.446030e-03	-3.663412e-02	-6.123668e-01	6.135068e-01		1.892592e-02	-9.311466e-02	-1.556481e+00	1.559379e+00
-	Transition dipole moment:	0 -> 17		-4.666991e-03	-6.666697e-01	4.861225e-02	6.684560e-01		-1.186231e-02	-1.694506e+00	1.235600e-01	1.699046e+00
-	Transition dipole moment:	0 -> 18		4.204044e-03	6.230644e-02	1.746173e-02	6.484349e-02		1.068562e-02	1.583672e-01	4.438330e-02	1.648157e-01
-	Transition dipole moment:	0 -> 19		-2.320036e-03	-2.435415e-02	-2.688765e-02	3.635179e-02		-5.896945e-03	-6.190209e-02	-6.834160e-02	9.239706e-02
-	Transition dipole moment:	0 -> 20		-1.307965e-02	1.722642e-02	-1.333458e-02	2.540941e-02		-3.324517e-02	4.378521e-02	-3.389313e-02	6.458429e-02
-	Transition dipole moment:	0 -> 21		4.028411e-01	6.173339e-02	1.869835e-02	4.079725e-01		1.023920e+00	1.569106e-01	4.752646e-02	1.036963e+00
-	Transition dipole moment:	0 -> 22		-8.600199e-03	-2.076043e-03	-4.296970e-03	9.835513e-03		-2.185953e-02	-5.276777e-03	-1.092181e-02	2.499939e-02
-	Transition dipole moment:	0 -> 23		1.363759e-02	-1.117776e-03	2.588301e-04	1.368577e-02		3.466332e-02	-2.841104e-03	6.578806e-04	3.478577e-02
-	Transition dipole moment:	0 -> 24		-2.476506e-03	5.413425e-03	1.716354e-02	1.816660e-02		-6.294652e-03	1.375956e-02	4.362537e-02	4.617490e-02
-	Transition dipole moment:	0 -> 25		-1.105248e-03	1.532142e-02	-3.839394e-02	4.135289e-02		-2.809261e-03	3.894316e-02	-9.758768e-02	1.051086e-01
-	Transition dipole moment:	0 -> 26		-1.992499e-03	6.151972e-04	2.598706e-03	3.331935e-03		-5.064427e-03	1.563676e-03	6.605253e-03	8.468936e-03
-	Transition dipole moment:	0 -> 27		3.347173e-03	4.601544e-02	-1.489651e-01	1.559462e-01		8.507667e-03	1.169596e-01	-3.786315e-01	3.963758e-01
-	Transition dipole moment:	0 -> 28		-1.924275e-02	8.936595e-02	7.431797e-01	7.487808e-01		-4.891020e-02	2.271456e-01	1.888975e+00	1.903211e+00
-	Transition dipole moment:	0 -> 29		-9.484310e-02	6.245072e-01	-8.087426e-02	6.368242e-01		-2.410672e-01	1.587339e+00	-2.055619e-01	1.618646e+00
-	Transition dipole moment:	0 -> 30		1.234615e-01	3.129739e-01	1.491411e-02	3.367756e-01		3.138080e-01	7.955004e-01	3.790791e-02	8.559984e-01
-	Transition dipole moment:	0 -> 31		4.295496e-02	1.242162e-01	6.373268e-02	1.460707e-01		1.091806e-01	3.157262e-01	1.619923e-01	3.712748e-01
-	Transition dipole moment:	0 -> 32		1.073401e-02	-3.104828e-03	1.969018e-02	2.263984e-02		2.728314e-02	-7.891686e-03	5.004746e-02	5.754474e-02
-	Transition dipole moment:	0 -> 33		-5.047837e-03	-4.497866e-02	1.043248e-01	1.137199e-01		-1.283032e-02	-1.143244e-01	2.651672e-01	2.890472e-01
-	Transition dipole moment:	0 -> 34		3.304446e-02	3.172204e-01	-1.388026e-01	3.478317e-01		8.399066e-02	8.062941e-01	-3.528012e-01	8.841002e-01
-	Transition dipole moment:	0 -> 35		-1.493952e-02	-1.471527e-01	-2.666325e-01	3.049098e-01		-3.797248e-02	-3.740248e-01	-6.777124e-01	7.750036e-01
-	Transition dipole moment:	0 -> 36		3.953309e-02	4.857131e-04	1.029679e-03	3.954948e-02		1.004831e-01	1.234560e-03	2.617185e-03	1.005248e-01
-	Transition dipole moment:	0 -> 37		2.758925e-02	4.403276e-04	5.786379e-03	2.819295e-02		7.012489e-02	1.119201e-03	1.470751e-02	7.165936e-02
-	Transition dipole moment:	0 -> 38		5.691333e-02	1.268334e-03	6.590088e-04	5.693128e-02		1.446593e-01	3.223784e-03	1.675034e-03	1.447049e-01
-	Transition dipole moment:	0 -> 39		1.083145e+00	-2.032960e-02	-2.609793e-03	1.083339e+00		2.753080e+00	-5.167271e-02	-6.633434e-03	2.753573e+00
-	Transition dipole moment:	0 -> 40		2.791807e-02	3.659556e-04	7.817093e-03	2.899413e-02		7.096068e-02	9.301665e-04	1.986907e-02	7.369574e-02
-	Transition dipole moment:	0 -> 41		1.057348e-03	4.705854e-03	2.592465e-03	5.475758e-03		2.687511e-03	1.196109e-02	6.589391e-03	1.391799e-02
-	Transition dipole moment:	0 -> 42		8.029644e-02	-5.650830e-03	3.345841e-04	8.049573e-02		2.040932e-01	-1.436298e-02	8.504281e-04	2.045998e-01
-	Transition dipole moment:	0 -> 43		1.040213e+00	-1.199939e-02	2.954562e-03	1.040286e+00		2.643957e+00	-3.049942e-02	7.509748e-03	2.644144e+00
-	Transition dipole moment:	0 -> 44		-3.748781e-02	-1.814168e-02	-2.384997e-01	2.421086e-01		-9.528452e-02	-4.611156e-02	-6.062058e-01	6.153787e-01
-	Transition dipole moment:	0 -> 45		-1.547126e-01	-2.241037e-01	1.375738e-02	2.726678e-01		-3.932402e-01	-5.696150e-01	3.496779e-02	6.930525e-01
-	Transition dipole moment:	0 -> 46		3.803772e-02	4.187032e-03	4.175900e-03	3.849464e-02		9.668226e-02	1.064238e-02	1.061408e-02	9.784364e-02
-	Transition dipole moment:	0 -> 47		-7.926597e-01	3.567195e-02	4.912320e-03	7.934772e-01		-2.014740e+00	9.066908e-02	1.248587e-02	2.016818e+00
-	Transition dipole moment:	0 -> 48		2.413417e-03	-4.424704e-03	-6.947222e-03	8.582918e-03		6.134296e-03	-1.124648e-02	-1.765808e-02	2.181561e-02
-	Transition dipole moment:	0 -> 49		-1.109537e-03	5.030936e-03	-3.464002e-03	6.208116e-03		-2.820163e-03	1.278737e-02	-8.804616e-03	1.577946e-02
-
-
-	Elapsed time(omp) for the CIS = 0.077902[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.118801e-01	-1.561396e-01	-2.572400e-02	1.938000e-01		-2.843708e-01	-3.968674e-01	-6.538389e-02	4.925906e-01	6.741708e-03
+	Transition dipole moment:	0 -> 2		3.499928e-02	6.456249e-02	1.359875e+00	1.361857e+00		8.895931e-02	1.641015e-01	3.456458e+00	3.461495e+00	3.528310e-01
+	Transition dipole moment:	0 -> 3		1.620469e-01	1.345283e+00	-7.363024e-02	1.357007e+00		4.118823e-01	3.419370e+00	-1.871494e-01	3.449169e+00	3.555012e-01
+	Transition dipole moment:	0 -> 4		-1.745811e-03	-9.046622e-02	-1.316832e-01	1.597737e-01		-4.437410e-03	-2.299422e-01	-3.347053e-01	4.061043e-01	4.993763e-03
+	Transition dipole moment:	0 -> 5		-2.059816e-02	-1.359122e-02	-1.974154e-02	3.160275e-02		-5.235531e-02	-3.454545e-02	-5.017800e-02	8.032620e-02	1.965003e-04
+	Transition dipole moment:	0 -> 6		-2.348923e-03	2.309156e-03	1.808616e-02	1.838365e-02		-5.970367e-03	5.869290e-03	4.597044e-02	4.672660e-02	6.787003e-05
+	Transition dipole moment:	0 -> 7		-6.270550e-02	-5.347479e-03	1.589116e-01	1.709194e-01		-1.593815e-01	-1.359194e-02	4.039130e-01	4.344340e-01	6.295042e-03
+	Transition dipole moment:	0 -> 8		-1.548309e+00	2.493702e-01	5.130615e-02	1.569102e+00		-3.935411e+00	6.338359e-01	1.304073e-01	3.988259e+00	5.330566e-01
+	Transition dipole moment:	0 -> 9		5.792840e-02	2.825594e-02	6.839973e-01	6.870272e-01		1.472393e-01	7.181945e-02	1.738548e+00	1.746249e+00	1.054311e-01
+	Transition dipole moment:	0 -> 10		-1.559247e-01	-6.352230e-01	2.342925e-02	6.544996e-01		-3.963211e-01	-1.614576e+00	5.955122e-02	1.663572e+00	9.718057e-02
+	Transition dipole moment:	0 -> 11		4.369977e-02	1.173712e-01	-2.539828e-02	1.277918e-01		1.110737e-01	2.983279e-01	-6.455601e-02	3.248144e-01	3.729868e-03
+	Transition dipole moment:	0 -> 12		-1.834986e-02	-1.987798e-02	-2.396847e-01	2.412065e-01		-4.664069e-02	-5.052480e-02	-6.092178e-01	6.130860e-01	1.343866e-02
+	Transition dipole moment:	0 -> 13		1.227423e-03	3.438613e-03	-3.686350e-02	3.704387e-02		3.119799e-03	8.740085e-03	-9.369769e-02	9.415614e-02	3.193558e-04
+	Transition dipole moment:	0 -> 14		-4.024471e-03	7.643453e-03	-4.160009e-03	9.587722e-03		-1.022919e-02	1.942772e-02	-1.057369e-02	2.436956e-02	2.210390e-05
+	Transition dipole moment:	0 -> 15		-2.383985e-03	-1.768426e-03	2.177829e-03	3.681529e-03		-6.059486e-03	-4.494892e-03	5.535491e-03	9.357515e-03	3.269518e-06
+	Transition dipole moment:	0 -> 16		7.446030e-03	-3.663412e-02	-6.123668e-01	6.135068e-01		1.892592e-02	-9.311466e-02	-1.556481e+00	1.559379e+00	9.735720e-02
+	Transition dipole moment:	0 -> 17		-4.666991e-03	-6.666697e-01	4.861225e-02	6.684560e-01		-1.186231e-02	-1.694506e+00	1.235600e-01	1.699046e+00	1.173913e-01
+	Transition dipole moment:	0 -> 18		4.204044e-03	6.230644e-02	1.746173e-02	6.484349e-02		1.068562e-02	1.583672e-01	4.438330e-02	1.648157e-01	1.121855e-03
+	Transition dipole moment:	0 -> 19		-2.320036e-03	-2.435415e-02	-2.688765e-02	3.635179e-02		-5.896945e-03	-6.190209e-02	-6.834160e-02	9.239706e-02	3.540177e-04
+	Transition dipole moment:	0 -> 20		-1.307965e-02	1.722642e-02	-1.333458e-02	2.540941e-02		-3.324517e-02	4.378521e-02	-3.389313e-02	6.458429e-02	1.744340e-04
+	Transition dipole moment:	0 -> 21		4.028411e-01	6.173339e-02	1.869835e-02	4.079725e-01		1.023920e+00	1.569106e-01	4.752646e-02	1.036963e+00	4.574948e-02
+	Transition dipole moment:	0 -> 22		-8.600199e-03	-2.076043e-03	-4.296970e-03	9.835513e-03		-2.185953e-02	-5.276777e-03	-1.092181e-02	2.499939e-02	2.796911e-05
+	Transition dipole moment:	0 -> 23		1.363759e-02	-1.117776e-03	2.588301e-04	1.368577e-02		3.466332e-02	-2.841104e-03	6.578806e-04	3.478577e-02	5.484105e-05
+	Transition dipole moment:	0 -> 24		-2.476506e-03	5.413425e-03	1.716354e-02	1.816660e-02		-6.294652e-03	1.375956e-02	4.362537e-02	4.617490e-02	1.019846e-04
+	Transition dipole moment:	0 -> 25		-1.105248e-03	1.532142e-02	-3.839394e-02	4.135289e-02		-2.809261e-03	3.894316e-02	-9.758768e-02	1.051086e-01	5.348305e-04
+	Transition dipole moment:	0 -> 26		-1.992499e-03	6.151972e-04	2.598706e-03	3.331935e-03		-5.064427e-03	1.563676e-03	6.605253e-03	8.468936e-03	3.493230e-06
+	Transition dipole moment:	0 -> 27		3.347173e-03	4.601544e-02	-1.489651e-01	1.559462e-01		8.507667e-03	1.169596e-01	-3.786315e-01	3.963758e-01	7.710504e-03
+	Transition dipole moment:	0 -> 28		-1.924275e-02	8.936595e-02	7.431797e-01	7.487808e-01		-4.891020e-02	2.271456e-01	1.888975e+00	1.903211e+00	1.781179e-01
+	Transition dipole moment:	0 -> 29		-9.484310e-02	6.245072e-01	-8.087426e-02	6.368242e-01		-2.410672e-01	1.587339e+00	-2.055619e-01	1.618646e+00	1.300881e-01
+	Transition dipole moment:	0 -> 30		1.234615e-01	3.129739e-01	1.491411e-02	3.367756e-01		3.138080e-01	7.955004e-01	3.790791e-02	8.559984e-01	3.685135e-02
+	Transition dipole moment:	0 -> 31		4.295496e-02	1.242162e-01	6.373268e-02	1.460707e-01		1.091806e-01	3.157262e-01	1.619923e-01	3.712748e-01	6.952588e-03
+	Transition dipole moment:	0 -> 32		1.073401e-02	-3.104828e-03	1.969018e-02	2.263984e-02		2.728314e-02	-7.891686e-03	5.004746e-02	5.754474e-02	1.685292e-04
+	Transition dipole moment:	0 -> 33		-5.047837e-03	-4.497866e-02	1.043248e-01	1.137199e-01		-1.283032e-02	-1.143244e-01	2.651672e-01	2.890472e-01	4.267472e-03
+	Transition dipole moment:	0 -> 34		3.304446e-02	3.172204e-01	-1.388026e-01	3.478317e-01		8.399066e-02	8.062941e-01	-3.528012e-01	8.841002e-01	4.059402e-02
+	Transition dipole moment:	0 -> 35		-1.493952e-02	-1.471527e-01	-2.666325e-01	3.049098e-01		-3.797248e-02	-3.740248e-01	-6.777124e-01	7.750036e-01	3.121566e-02
+	Transition dipole moment:	0 -> 36		3.953309e-02	4.857131e-04	1.029679e-03	3.954948e-02		1.004831e-01	1.234560e-03	2.617185e-03	1.005248e-01	7.395903e-04
+	Transition dipole moment:	0 -> 37		2.758925e-02	4.403276e-04	5.786379e-03	2.819295e-02		7.012489e-02	1.119201e-03	1.470751e-02	7.165936e-02	3.783694e-04
+	Transition dipole moment:	0 -> 38		5.691333e-02	1.268334e-03	6.590088e-04	5.693128e-02		1.446593e-01	3.223784e-03	1.675034e-03	1.447049e-01	1.549642e-03
+	Transition dipole moment:	0 -> 39		1.083145e+00	-2.032960e-02	-2.609793e-03	1.083339e+00		2.753080e+00	-5.167271e-02	-6.633434e-03	2.753573e+00	5.687793e-01
+	Transition dipole moment:	0 -> 40		2.791807e-02	3.659556e-04	7.817093e-03	2.899413e-02		7.096068e-02	9.301665e-04	1.986907e-02	7.369574e-02	4.169409e-04
+	Transition dipole moment:	0 -> 41		1.057348e-03	4.705854e-03	2.592465e-03	5.475758e-03		2.687511e-03	1.196109e-02	6.589391e-03	1.391799e-02	1.492847e-05
+	Transition dipole moment:	0 -> 42		8.029644e-02	-5.650830e-03	3.345841e-04	8.049573e-02		2.040932e-01	-1.436298e-02	8.504281e-04	2.045998e-01	3.230209e-03
+	Transition dipole moment:	0 -> 43		1.040213e+00	-1.199939e-02	2.954562e-03	1.040286e+00		2.643957e+00	-3.049942e-02	7.509748e-03	2.644144e+00	7.991098e-01
+	Transition dipole moment:	0 -> 44		-3.748781e-02	-1.814168e-02	-2.384997e-01	2.421086e-01		-9.528452e-02	-4.611156e-02	-6.062058e-01	6.153787e-01	4.490057e-02
+	Transition dipole moment:	0 -> 45		-1.547126e-01	-2.241037e-01	1.375738e-02	2.726678e-01		-3.932402e-01	-5.696150e-01	3.496779e-02	6.930525e-01	5.714844e-02
+	Transition dipole moment:	0 -> 46		3.803772e-02	4.187032e-03	4.175900e-03	3.849464e-02		9.668226e-02	1.064238e-02	1.061408e-02	9.784364e-02	1.148269e-03
+	Transition dipole moment:	0 -> 47		-7.926597e-01	3.567195e-02	4.912320e-03	7.934772e-01		-2.014740e+00	9.066908e-02	1.248587e-02	2.016818e+00	4.916558e-01
+	Transition dipole moment:	0 -> 48		2.413417e-03	-4.424704e-03	-6.947222e-03	8.582918e-03		6.134296e-03	-1.124648e-02	-1.765808e-02	2.181561e-02	5.777065e-05
+	Transition dipole moment:	0 -> 49		-1.109537e-03	5.030936e-03	-3.464002e-03	6.208116e-03		-2.820163e-03	1.278737e-02	-8.804616e-03	1.577946e-02	3.035523e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033857[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -756,13 +756,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744293e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.257983e-02
 
-	Elapsed time(omp) for the SCF = 0.102181[s].
+	Elapsed time(omp) for the SCF = 0.004297[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.158114[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.029052[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -925,59 +925,59 @@ geometry_end |
 	Electronic dipole moment:	48	3.556161e-02	-3.924411e-02	-4.579952e-03	5.315735e-02		9.038861e-02	-9.974860e-02	-1.164108e-02	1.351125e-01
 	Electronic dipole moment:	49	-2.709175e-02	-3.933708e-02	-8.952460e-03	4.859542e-02		-6.886038e-02	-9.998490e-02	-2.275489e-02	1.235173e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.119984e-01	-1.560199e-01	-2.569334e-02	1.937679e-01		-2.846715e-01	-3.965631e-01	-6.530597e-02	4.925090e-01
-	Transition dipole moment:	0 -> 2		3.496928e-02	6.451189e-02	1.359886e+00	1.361864e+00		8.888307e-02	1.639729e-01	3.456486e+00	3.461515e+00
-	Transition dipole moment:	0 -> 3		1.619296e-01	1.345347e+00	-7.355501e-02	1.357052e+00		4.115842e-01	3.419532e+00	-1.869582e-01	3.449283e+00
-	Transition dipole moment:	0 -> 4		-1.736541e-03	-9.034610e-02	-1.315873e-01	1.596266e-01		-4.413849e-03	-2.296369e-01	-3.344617e-01	4.057305e-01
-	Transition dipole moment:	0 -> 5		-2.058246e-02	-1.358880e-02	-1.968953e-02	3.155900e-02		-5.231541e-02	-3.453928e-02	-5.004580e-02	8.021500e-02
-	Transition dipole moment:	0 -> 6		-2.332267e-03	2.308572e-03	1.808554e-02	1.838085e-02		-5.928032e-03	5.867806e-03	4.596887e-02	4.671948e-02
-	Transition dipole moment:	0 -> 7		-6.224420e-02	-5.426977e-03	1.587620e-01	1.706141e-01		-1.582090e-01	-1.379400e-02	4.035330e-01	4.336579e-01
-	Transition dipole moment:	0 -> 8		-1.548343e+00	2.493117e-01	5.135775e-02	1.569127e+00		-3.935495e+00	6.336872e-01	1.305384e-01	3.988323e+00
-	Transition dipole moment:	0 -> 9		5.793571e-02	2.822042e-02	6.840106e-01	6.870396e-01		1.472579e-01	7.172916e-02	1.738582e+00	1.746281e+00
-	Transition dipole moment:	0 -> 10		-1.559541e-01	-6.352502e-01	2.339943e-02	6.545319e-01		-3.963959e-01	-1.614645e+00	5.947544e-02	1.663654e+00
-	Transition dipole moment:	0 -> 11		4.364537e-02	1.171825e-01	-2.539801e-02	1.275998e-01		1.109355e-01	2.978482e-01	-6.455531e-02	3.243264e-01
-	Transition dipole moment:	0 -> 12		-1.834625e-02	-1.986491e-02	-2.396537e-01	2.411744e-01		-4.663153e-02	-5.049157e-02	-6.091391e-01	6.130043e-01
-	Transition dipole moment:	0 -> 13		1.231393e-03	3.446340e-03	-3.678745e-02	3.696905e-02		3.129889e-03	8.759723e-03	-9.350440e-02	9.396596e-02
-	Transition dipole moment:	0 -> 14		-4.024186e-03	7.647373e-03	-4.161367e-03	9.591317e-03		-1.022846e-02	1.943769e-02	-1.057714e-02	2.437870e-02
-	Transition dipole moment:	0 -> 15		-2.384005e-03	-1.766471e-03	2.174929e-03	3.678888e-03		-6.059538e-03	-4.489921e-03	5.528120e-03	9.350803e-03
-	Transition dipole moment:	0 -> 16		7.435555e-03	-3.661042e-02	-6.123929e-01	6.135314e-01		1.889930e-02	-9.305443e-02	-1.556548e+00	1.559441e+00
-	Transition dipole moment:	0 -> 17		-4.707598e-03	-6.667113e-01	4.858313e-02	6.684956e-01		-1.196552e-02	-1.694611e+00	1.234860e-01	1.699147e+00
-	Transition dipole moment:	0 -> 18		4.191460e-03	6.219428e-02	1.743438e-02	6.472754e-02		1.065363e-02	1.580821e-01	4.431378e-02	1.645210e-01
-	Transition dipole moment:	0 -> 19		-2.314638e-03	-2.434622e-02	-2.686938e-02	3.633262e-02		-5.883223e-03	-6.188192e-02	-6.829517e-02	9.234833e-02
-	Transition dipole moment:	0 -> 20		-1.303340e-02	1.721684e-02	-1.333150e-02	2.537751e-02		-3.312761e-02	4.376084e-02	-3.388530e-02	6.450321e-02
-	Transition dipole moment:	0 -> 21		4.028213e-01	6.168241e-02	1.869551e-02	4.079452e-01		1.023870e+00	1.567811e-01	4.751926e-02	1.036893e+00
-	Transition dipole moment:	0 -> 22		-8.598149e-03	-2.073383e-03	-4.289545e-03	9.829917e-03		-2.185432e-02	-5.270014e-03	-1.090294e-02	2.498516e-02
-	Transition dipole moment:	0 -> 23		1.363783e-02	-1.118020e-03	2.571113e-04	1.368600e-02		3.466392e-02	-2.841724e-03	6.535120e-04	3.478635e-02
-	Transition dipole moment:	0 -> 24		-2.472424e-03	5.398354e-03	1.713429e-02	1.813392e-02		-6.284277e-03	1.372125e-02	4.355103e-02	4.609183e-02
-	Transition dipole moment:	0 -> 25		-1.103686e-03	1.532477e-02	-3.839142e-02	4.135176e-02		-2.805291e-03	3.895169e-02	-9.758128e-02	1.051057e-01
-	Transition dipole moment:	0 -> 26		-1.990880e-03	5.917479e-04	2.564653e-03	3.300184e-03		-5.060314e-03	1.504073e-03	6.518700e-03	8.388234e-03
-	Transition dipole moment:	0 -> 27		3.322953e-03	4.604033e-02	-1.477002e-01	1.547452e-01		8.446106e-03	1.170229e-01	-3.754164e-01	3.933232e-01
-	Transition dipole moment:	0 -> 28		-1.923864e-02	8.921264e-02	7.434244e-01	7.490053e-01		-4.889975e-02	2.267560e-01	1.889597e+00	1.903782e+00
-	Transition dipole moment:	0 -> 29		-9.481496e-02	6.245910e-01	-8.081888e-02	6.368952e-01		-2.409956e-01	1.587552e+00	-2.054211e-01	1.618827e+00
-	Transition dipole moment:	0 -> 30		1.235251e-01	3.130559e-01	1.499353e-02	3.368787e-01		3.139696e-01	7.957090e-01	3.810975e-02	8.562605e-01
-	Transition dipole moment:	0 -> 31		4.282350e-02	1.238672e-01	6.370477e-02	1.457231e-01		1.088465e-01	3.148391e-01	1.619214e-01	3.703914e-01
-	Transition dipole moment:	0 -> 32		1.072776e-02	-3.069217e-03	1.968252e-02	2.262535e-02		2.726724e-02	-7.801172e-03	5.002799e-02	5.750792e-02
-	Transition dipole moment:	0 -> 33		-5.044304e-03	-4.495567e-02	1.042440e-01	1.136366e-01		-1.282134e-02	-1.142659e-01	2.649619e-01	2.888355e-01
-	Transition dipole moment:	0 -> 34		3.302498e-02	3.172383e-01	-1.386935e-01	3.478026e-01		8.394114e-02	8.063394e-01	-3.525238e-01	8.840263e-01
-	Transition dipole moment:	0 -> 35		-1.490833e-02	-1.469826e-01	-2.667185e-01	3.049015e-01		-3.789321e-02	-3.735927e-01	-6.779309e-01	7.749824e-01
-	Transition dipole moment:	0 -> 36		3.949996e-02	4.843185e-04	1.028975e-03	3.951633e-02		1.003989e-01	1.231015e-03	2.615394e-03	1.004405e-01
-	Transition dipole moment:	0 -> 37		2.755721e-02	4.400603e-04	5.784148e-03	2.816114e-02		7.004346e-02	1.118522e-03	1.470184e-02	7.157850e-02
-	Transition dipole moment:	0 -> 38		5.683856e-02	1.270445e-03	6.591743e-04	5.685658e-02		1.444692e-01	3.229149e-03	1.675454e-03	1.445150e-01
-	Transition dipole moment:	0 -> 39		1.083173e+00	-2.032417e-02	-2.607368e-03	1.083367e+00		2.753153e+00	-5.165891e-02	-6.627270e-03	2.753645e+00
-	Transition dipole moment:	0 -> 40		2.789919e-02	3.660535e-04	7.804889e-03	2.897266e-02		7.091269e-02	9.304153e-04	1.983805e-02	7.364118e-02
-	Transition dipole moment:	0 -> 41		1.130867e-03	4.699105e-03	2.592582e-03	5.484700e-03		2.874377e-03	1.194394e-02	6.589688e-03	1.394072e-02
-	Transition dipole moment:	0 -> 42		8.022908e-02	-5.663594e-03	3.328791e-04	8.042943e-02		2.039220e-01	-1.439542e-02	8.460945e-04	2.044313e-01
-	Transition dipole moment:	0 -> 43		1.040239e+00	-1.200435e-02	2.953997e-03	1.040312e+00		2.644024e+00	-3.051203e-02	7.508312e-03	2.644211e+00
-	Transition dipole moment:	0 -> 44		-3.745966e-02	-1.812880e-02	-2.384954e-01	2.420990e-01		-9.521298e-02	-4.607883e-02	-6.061950e-01	6.153545e-01
-	Transition dipole moment:	0 -> 45		-1.546005e-01	-2.241142e-01	1.374321e-02	2.726121e-01		-3.929552e-01	-5.696416e-01	3.493177e-02	6.929110e-01
-	Transition dipole moment:	0 -> 46		3.802037e-02	4.175555e-03	4.168838e-03	3.847548e-02		9.663815e-02	1.061320e-02	1.059613e-02	9.779494e-02
-	Transition dipole moment:	0 -> 47		-7.926596e-01	3.564480e-02	4.907864e-03	7.934758e-01		-2.014740e+00	9.060006e-02	1.247455e-02	2.016815e+00
-	Transition dipole moment:	0 -> 48		2.441060e-03	-4.423842e-03	-6.943960e-03	8.587650e-03		6.204557e-03	-1.124429e-02	-1.764979e-02	2.182763e-02
-	Transition dipole moment:	0 -> 49		-1.068316e-03	5.026705e-03	-3.463619e-03	6.197235e-03		-2.715390e-03	1.277661e-02	-8.803642e-03	1.575180e-02
-
-
-	Elapsed time(omp) for the CIS = 0.178719[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.119984e-01	-1.560199e-01	-2.569334e-02	1.937679e-01		-2.846715e-01	-3.965631e-01	-6.530597e-02	4.925090e-01	6.739412e-03
+	Transition dipole moment:	0 -> 2		3.496928e-02	6.451189e-02	1.359886e+00	1.361864e+00		8.888307e-02	1.639729e-01	3.456486e+00	3.461515e+00	3.528328e-01
+	Transition dipole moment:	0 -> 3		1.619296e-01	1.345347e+00	-7.355501e-02	1.357052e+00		4.115842e-01	3.419532e+00	-1.869582e-01	3.449283e+00	3.555195e-01
+	Transition dipole moment:	0 -> 4		-1.736541e-03	-9.034610e-02	-1.315873e-01	1.596266e-01		-4.413849e-03	-2.296369e-01	-3.344617e-01	4.057305e-01	4.984567e-03
+	Transition dipole moment:	0 -> 5		-2.058246e-02	-1.358880e-02	-1.968953e-02	3.155900e-02		-5.231541e-02	-3.453928e-02	-5.004580e-02	8.021500e-02	1.959563e-04
+	Transition dipole moment:	0 -> 6		-2.332267e-03	2.308572e-03	1.808554e-02	1.838085e-02		-5.928032e-03	5.867806e-03	4.596887e-02	4.671948e-02	6.784850e-05
+	Transition dipole moment:	0 -> 7		-6.224420e-02	-5.426977e-03	1.587620e-01	1.706141e-01		-1.582090e-01	-1.379400e-02	4.035330e-01	4.336579e-01	6.272473e-03
+	Transition dipole moment:	0 -> 8		-1.548343e+00	2.493117e-01	5.135775e-02	1.569127e+00		-3.935495e+00	6.336872e-01	1.305384e-01	3.988323e+00	5.330814e-01
+	Transition dipole moment:	0 -> 9		5.793571e-02	2.822042e-02	6.840106e-01	6.870396e-01		1.472579e-01	7.172916e-02	1.738582e+00	1.746281e+00	1.054352e-01
+	Transition dipole moment:	0 -> 10		-1.559541e-01	-6.352502e-01	2.339943e-02	6.545319e-01		-3.963959e-01	-1.614645e+00	5.947544e-02	1.663654e+00	9.718984e-02
+	Transition dipole moment:	0 -> 11		4.364537e-02	1.171825e-01	-2.539801e-02	1.275998e-01		1.109355e-01	2.978482e-01	-6.455531e-02	3.243264e-01	3.718627e-03
+	Transition dipole moment:	0 -> 12		-1.834625e-02	-1.986491e-02	-2.396537e-01	2.411744e-01		-4.663153e-02	-5.049157e-02	-6.091391e-01	6.130043e-01	1.343481e-02
+	Transition dipole moment:	0 -> 13		1.231393e-03	3.446340e-03	-3.678745e-02	3.696905e-02		3.129889e-03	8.759723e-03	-9.350440e-02	9.396596e-02	3.180628e-04
+	Transition dipole moment:	0 -> 14		-4.024186e-03	7.647373e-03	-4.161367e-03	9.591317e-03		-1.022846e-02	1.943769e-02	-1.057714e-02	2.437870e-02	2.212030e-05
+	Transition dipole moment:	0 -> 15		-2.384005e-03	-1.766471e-03	2.174929e-03	3.678888e-03		-6.059538e-03	-4.489921e-03	5.528120e-03	9.350803e-03	3.264787e-06
+	Transition dipole moment:	0 -> 16		7.435555e-03	-3.661042e-02	-6.123929e-01	6.135314e-01		1.889930e-02	-9.305443e-02	-1.556548e+00	1.559441e+00	9.736624e-02
+	Transition dipole moment:	0 -> 17		-4.707598e-03	-6.667113e-01	4.858313e-02	6.684956e-01		-1.196552e-02	-1.694611e+00	1.234860e-01	1.699147e+00	1.174056e-01
+	Transition dipole moment:	0 -> 18		4.191460e-03	6.219428e-02	1.743438e-02	6.472754e-02		1.065363e-02	1.580821e-01	4.431378e-02	1.645210e-01	1.117860e-03
+	Transition dipole moment:	0 -> 19		-2.314638e-03	-2.434622e-02	-2.686938e-02	3.633262e-02		-5.883223e-03	-6.188192e-02	-6.829517e-02	9.234833e-02	3.536496e-04
+	Transition dipole moment:	0 -> 20		-1.303340e-02	1.721684e-02	-1.333150e-02	2.537751e-02		-3.312761e-02	4.376084e-02	-3.388530e-02	6.450321e-02	1.739977e-04
+	Transition dipole moment:	0 -> 21		4.028213e-01	6.168241e-02	1.869551e-02	4.079452e-01		1.023870e+00	1.567811e-01	4.751926e-02	1.036893e+00	4.574399e-02
+	Transition dipole moment:	0 -> 22		-8.598149e-03	-2.073383e-03	-4.289545e-03	9.829917e-03		-2.185432e-02	-5.270014e-03	-1.090294e-02	2.498516e-02	2.793730e-05
+	Transition dipole moment:	0 -> 23		1.363783e-02	-1.118020e-03	2.571113e-04	1.368600e-02		3.466392e-02	-2.841724e-03	6.535120e-04	3.478635e-02	5.484249e-05
+	Transition dipole moment:	0 -> 24		-2.472424e-03	5.398354e-03	1.713429e-02	1.813392e-02		-6.284277e-03	1.372125e-02	4.355103e-02	4.609183e-02	1.016175e-04
+	Transition dipole moment:	0 -> 25		-1.103686e-03	1.532477e-02	-3.839142e-02	4.135176e-02		-2.805291e-03	3.895169e-02	-9.758128e-02	1.051057e-01	5.347955e-04
+	Transition dipole moment:	0 -> 26		-1.990880e-03	5.917479e-04	2.564653e-03	3.300184e-03		-5.060314e-03	1.504073e-03	6.518700e-03	8.388234e-03	3.426937e-06
+	Transition dipole moment:	0 -> 27		3.322953e-03	4.604033e-02	-1.477002e-01	1.547452e-01		8.446106e-03	1.170229e-01	-3.754164e-01	3.933232e-01	7.592086e-03
+	Transition dipole moment:	0 -> 28		-1.923864e-02	8.921264e-02	7.434244e-01	7.490053e-01		-4.889975e-02	2.267560e-01	1.889597e+00	1.903782e+00	1.782248e-01
+	Transition dipole moment:	0 -> 29		-9.481496e-02	6.245910e-01	-8.081888e-02	6.368952e-01		-2.409956e-01	1.587552e+00	-2.054211e-01	1.618827e+00	1.301166e-01
+	Transition dipole moment:	0 -> 30		1.235251e-01	3.130559e-01	1.499353e-02	3.368787e-01		3.139696e-01	7.957090e-01	3.810975e-02	8.562605e-01	3.687361e-02
+	Transition dipole moment:	0 -> 31		4.282350e-02	1.238672e-01	6.370477e-02	1.457231e-01		1.088465e-01	3.148391e-01	1.619214e-01	3.703914e-01	6.919520e-03
+	Transition dipole moment:	0 -> 32		1.072776e-02	-3.069217e-03	1.968252e-02	2.262535e-02		2.726724e-02	-7.801172e-03	5.002799e-02	5.750792e-02	1.683124e-04
+	Transition dipole moment:	0 -> 33		-5.044304e-03	-4.495567e-02	1.042440e-01	1.136366e-01		-1.282134e-02	-1.142659e-01	2.649619e-01	2.888355e-01	4.261185e-03
+	Transition dipole moment:	0 -> 34		3.302498e-02	3.172383e-01	-1.386935e-01	3.478026e-01		8.394114e-02	8.063394e-01	-3.525238e-01	8.840263e-01	4.058685e-02
+	Transition dipole moment:	0 -> 35		-1.490833e-02	-1.469826e-01	-2.667185e-01	3.049015e-01		-3.789321e-02	-3.735927e-01	-6.779309e-01	7.749824e-01	3.121366e-02
+	Transition dipole moment:	0 -> 36		3.949996e-02	4.843185e-04	1.028975e-03	3.951633e-02		1.003989e-01	1.231015e-03	2.615394e-03	1.004405e-01	7.383483e-04
+	Transition dipole moment:	0 -> 37		2.755721e-02	4.400603e-04	5.784148e-03	2.816114e-02		7.004346e-02	1.118522e-03	1.470184e-02	7.157850e-02	3.775143e-04
+	Transition dipole moment:	0 -> 38		5.683856e-02	1.270445e-03	6.591743e-04	5.685658e-02		1.444692e-01	3.229149e-03	1.675454e-03	1.445150e-01	1.545567e-03
+	Transition dipole moment:	0 -> 39		1.083173e+00	-2.032417e-02	-2.607368e-03	1.083367e+00		2.753153e+00	-5.165891e-02	-6.627270e-03	2.753645e+00	5.688080e-01
+	Transition dipole moment:	0 -> 40		2.789919e-02	3.660535e-04	7.804889e-03	2.897266e-02		7.091269e-02	9.304153e-04	1.983805e-02	7.364118e-02	4.163229e-04
+	Transition dipole moment:	0 -> 41		1.130867e-03	4.699105e-03	2.592582e-03	5.484700e-03		2.874377e-03	1.194394e-02	6.589688e-03	1.394072e-02	1.497728e-05
+	Transition dipole moment:	0 -> 42		8.022908e-02	-5.663594e-03	3.328791e-04	8.042943e-02		2.039220e-01	-1.439542e-02	8.460945e-04	2.044313e-01	3.224875e-03
+	Transition dipole moment:	0 -> 43		1.040239e+00	-1.200435e-02	2.953997e-03	1.040312e+00		2.644024e+00	-3.051203e-02	7.508312e-03	2.644211e+00	7.991475e-01
+	Transition dipole moment:	0 -> 44		-3.745966e-02	-1.812880e-02	-2.384954e-01	2.420990e-01		-9.521298e-02	-4.607883e-02	-6.061950e-01	6.153545e-01	4.489683e-02
+	Transition dipole moment:	0 -> 45		-1.546005e-01	-2.241142e-01	1.374321e-02	2.726121e-01		-3.929552e-01	-5.696416e-01	3.493177e-02	6.929110e-01	5.712471e-02
+	Transition dipole moment:	0 -> 46		3.802037e-02	4.175555e-03	4.168838e-03	3.847548e-02		9.663815e-02	1.061320e-02	1.059613e-02	9.779494e-02	1.147123e-03
+	Transition dipole moment:	0 -> 47		-7.926596e-01	3.564480e-02	4.907864e-03	7.934758e-01		-2.014740e+00	9.060006e-02	1.247455e-02	2.016815e+00	4.916526e-01
+	Transition dipole moment:	0 -> 48		2.441060e-03	-4.423842e-03	-6.943960e-03	8.587650e-03		6.204557e-03	-1.124429e-02	-1.764979e-02	2.182763e-02	5.783419e-05
+	Transition dipole moment:	0 -> 49		-1.068316e-03	5.026705e-03	-3.463619e-03	6.197235e-03		-2.715390e-03	1.277661e-02	-8.803642e-03	1.575180e-02	3.024873e-05
+
+
+	Elapsed time(omp) for the CIS = 0.035685[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1073,13 +1073,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.744136e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.257749e-02
 
-	Elapsed time(omp) for the SCF = 0.061968[s].
+	Elapsed time(omp) for the SCF = 0.004649[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.168581[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027016[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1242,59 +1242,59 @@ geometry_end |
 	Electronic dipole moment:	48	3.556052e-02	-3.922094e-02	-4.585116e-03	5.313997e-02		9.038585e-02	-9.968971e-02	-1.165420e-02	1.350684e-01
 	Electronic dipole moment:	49	-2.697313e-02	-3.933635e-02	-8.934171e-03	4.852543e-02		-6.855888e-02	-9.998304e-02	-2.270840e-02	1.233394e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.121970e-01	-1.558206e-01	-2.564231e-02	1.937156e-01		-2.851764e-01	-3.960564e-01	-6.517626e-02	4.923761e-01
-	Transition dipole moment:	0 -> 2		3.491910e-02	6.442664e-02	1.359904e+00	1.361877e+00		8.875552e-02	1.637562e-01	3.456533e+00	3.461548e+00
-	Transition dipole moment:	0 -> 3		1.617338e-01	1.345452e+00	-7.342873e-02	1.357126e+00		4.110863e-01	3.419800e+00	-1.866373e-01	3.449472e+00
-	Transition dipole moment:	0 -> 4		-1.721278e-03	-9.014630e-02	-1.314297e-01	1.593834e-01		-4.375054e-03	-2.291291e-01	-3.340610e-01	4.051123e-01
-	Transition dipole moment:	0 -> 5		-2.055527e-02	-1.358314e-02	-1.960316e-02	3.148500e-02		-5.224631e-02	-3.452490e-02	-4.982628e-02	8.002689e-02
-	Transition dipole moment:	0 -> 6		-2.305585e-03	2.310067e-03	1.808456e-02	1.837671e-02		-5.860213e-03	5.871607e-03	4.596637e-02	4.670893e-02
-	Transition dipole moment:	0 -> 7		-6.147443e-02	-5.559361e-03	1.585075e-01	1.701019e-01		-1.562524e-01	-1.413049e-02	4.028861e-01	4.323560e-01
-	Transition dipole moment:	0 -> 8		-1.548396e+00	2.492120e-01	5.144380e-02	1.569166e+00		-3.935631e+00	6.334338e-01	1.307571e-01	3.988424e+00
-	Transition dipole moment:	0 -> 9		5.794824e-02	2.816020e-02	6.840325e-01	6.870600e-01		1.472898e-01	7.157610e-02	1.738638e+00	1.746333e+00
-	Transition dipole moment:	0 -> 10		-1.560040e-01	-6.352939e-01	2.334903e-02	6.545844e-01		-3.965226e-01	-1.614756e+00	5.934733e-02	1.663788e+00
-	Transition dipole moment:	0 -> 11		4.355467e-02	1.168640e-01	-2.539717e-02	1.272762e-01		1.107049e-01	2.970387e-01	-6.455319e-02	3.235038e-01
-	Transition dipole moment:	0 -> 12		-1.834042e-02	-1.984273e-02	-2.395968e-01	2.411156e-01		-4.661671e-02	-5.043520e-02	-6.089945e-01	6.128549e-01
-	Transition dipole moment:	0 -> 13		1.238105e-03	3.459687e-03	-3.666017e-02	3.684386e-02		3.146949e-03	8.793648e-03	-9.318087e-02	9.364777e-02
-	Transition dipole moment:	0 -> 14		-4.024185e-03	7.653248e-03	-4.163319e-03	9.596848e-03		-1.022846e-02	1.945262e-02	-1.058210e-02	2.439276e-02
-	Transition dipole moment:	0 -> 15		-2.384230e-03	-1.762949e-03	2.170628e-03	3.674801e-03		-6.060109e-03	-4.480970e-03	5.517186e-03	9.340415e-03
-	Transition dipole moment:	0 -> 16		7.418342e-03	-3.657106e-02	-6.124390e-01	6.135748e-01		1.885555e-02	-9.295438e-02	-1.556665e+00	1.559552e+00
-	Transition dipole moment:	0 -> 17		-4.774490e-03	-6.667828e-01	4.853472e-02	6.685639e-01		-1.213555e-02	-1.694793e+00	1.233630e-01	1.699320e+00
-	Transition dipole moment:	0 -> 18		4.170752e-03	6.200727e-02	1.738881e-02	6.453423e-02		1.060100e-02	1.576068e-01	4.419795e-02	1.640297e-01
-	Transition dipole moment:	0 -> 19		-2.305769e-03	-2.433332e-02	-2.683933e-02	3.630119e-02		-5.860682e-03	-6.184913e-02	-6.821878e-02	9.226844e-02
-	Transition dipole moment:	0 -> 20		-1.295665e-02	1.719985e-02	-1.332628e-02	2.532389e-02		-3.293254e-02	4.371767e-02	-3.387203e-02	6.436693e-02
-	Transition dipole moment:	0 -> 21		4.027884e-01	6.159647e-02	1.869069e-02	4.078994e-01		1.023786e+00	1.565626e-01	4.750702e-02	1.036777e+00
-	Transition dipole moment:	0 -> 22		-8.595610e-03	-2.069245e-03	-4.278321e-03	9.821930e-03		-2.184787e-02	-5.259497e-03	-1.087441e-02	2.496486e-02
-	Transition dipole moment:	0 -> 23		1.363987e-02	-1.118099e-03	2.545666e-04	1.368799e-02		3.466910e-02	-2.841925e-03	6.470439e-04	3.479140e-02
-	Transition dipole moment:	0 -> 24		-2.466772e-03	5.373870e-03	1.708608e-02	1.808031e-02		-6.269909e-03	1.365902e-02	4.342849e-02	4.595557e-02
-	Transition dipole moment:	0 -> 25		-1.100990e-03	1.533013e-02	-3.838539e-02	4.134807e-02		-2.798437e-03	3.896532e-02	-9.756594e-02	1.050963e-01
-	Transition dipole moment:	0 -> 26		-1.988173e-03	5.534196e-04	2.511382e-03	3.250560e-03		-5.053432e-03	1.406653e-03	6.383298e-03	8.262102e-03
-	Transition dipole moment:	0 -> 27		3.282572e-03	4.607753e-02	-1.456174e-01	1.527689e-01		8.343468e-03	1.171174e-01	-3.701226e-01	3.883000e-01
-	Transition dipole moment:	0 -> 28		-1.923176e-02	8.895843e-02	7.438219e-01	7.493694e-01		-4.888226e-02	2.261098e-01	1.890607e+00	1.904707e+00
-	Transition dipole moment:	0 -> 29		-9.476871e-02	6.247313e-01	-8.072546e-02	6.370140e-01		-2.408781e-01	1.587909e+00	-2.051837e-01	1.619128e+00
-	Transition dipole moment:	0 -> 30		1.236353e-01	3.131871e-01	1.512769e-02	3.370470e-01		3.142495e-01	7.960425e-01	3.845077e-02	8.566883e-01
-	Transition dipole moment:	0 -> 31		4.260564e-02	1.232832e-01	6.365495e-02	1.451411e-01		1.082928e-01	3.133546e-01	1.617948e-01	3.689119e-01
-	Transition dipole moment:	0 -> 32		1.071740e-02	-3.013672e-03	1.966960e-02	2.260172e-02		2.724091e-02	-7.659993e-03	4.999514e-02	5.744786e-02
-	Transition dipole moment:	0 -> 33		-5.038649e-03	-4.491767e-02	1.041105e-01	1.134988e-01		-1.280697e-02	-1.141694e-01	2.646225e-01	2.884852e-01
-	Transition dipole moment:	0 -> 34		3.299359e-02	3.172709e-01	-1.385058e-01	3.477546e-01		8.386136e-02	8.064224e-01	-3.520468e-01	8.839043e-01
-	Transition dipole moment:	0 -> 35		-1.485611e-02	-1.466934e-01	-2.668632e-01	3.048863e-01		-3.776046e-02	-3.728576e-01	-6.782988e-01	7.749438e-01
-	Transition dipole moment:	0 -> 36		3.944739e-02	4.831291e-04	1.028388e-03	3.946375e-02		1.002653e-01	1.227992e-03	2.613901e-03	1.003069e-01
-	Transition dipole moment:	0 -> 37		2.750433e-02	4.396740e-04	5.779544e-03	2.810844e-02		6.990904e-02	1.117540e-03	1.469014e-02	7.144454e-02
-	Transition dipole moment:	0 -> 38		5.671412e-02	1.273098e-03	6.595726e-04	5.673224e-02		1.441529e-01	3.235894e-03	1.676467e-03	1.441990e-01
-	Transition dipole moment:	0 -> 39		1.083215e+00	-2.031301e-02	-2.603075e-03	1.083408e+00		2.753258e+00	-5.163053e-02	-6.616358e-03	2.753750e+00
-	Transition dipole moment:	0 -> 40		2.786795e-02	3.662244e-04	7.785266e-03	2.893730e-02		7.083328e-02	9.308498e-04	1.978818e-02	7.355129e-02
-	Transition dipole moment:	0 -> 41		1.252943e-03	4.687931e-03	2.592783e-03	5.501735e-03		3.184664e-03	1.191553e-02	6.590199e-03	1.398402e-02
-	Transition dipole moment:	0 -> 42		8.011852e-02	-5.683568e-03	3.299042e-04	8.032054e-02		2.036410e-01	-1.444619e-02	8.385329e-04	2.041545e-01
-	Transition dipole moment:	0 -> 43		1.040282e+00	-1.201153e-02	2.953191e-03	1.040355e+00		2.644133e+00	-3.053027e-02	7.506265e-03	2.644320e+00
-	Transition dipole moment:	0 -> 44		-3.741234e-02	-1.810740e-02	-2.384890e-01	2.420838e-01		-9.509271e-02	-4.602443e-02	-6.061788e-01	6.153159e-01
-	Transition dipole moment:	0 -> 45		-1.544117e-01	-2.241326e-01	1.371960e-02	2.725190e-01		-3.924755e-01	-5.696884e-01	3.487175e-02	6.926745e-01
-	Transition dipole moment:	0 -> 46		3.798848e-02	4.156483e-03	4.157001e-03	3.844063e-02		9.655711e-02	1.056473e-02	1.056604e-02	9.770635e-02
-	Transition dipole moment:	0 -> 47		-7.926581e-01	3.559826e-02	4.900281e-03	7.934722e-01		-2.014736e+00	9.048177e-02	1.245527e-02	2.016805e+00
-	Transition dipole moment:	0 -> 48		2.486377e-03	-4.422378e-03	-6.939384e-03	8.596194e-03		6.319740e-03	-1.124057e-02	-1.763816e-02	2.184935e-02
-	Transition dipole moment:	0 -> 49		-9.993881e-04	5.018606e-03	-3.462948e-03	6.178769e-03		-2.540192e-03	1.275603e-02	-8.801937e-03	1.570487e-02
-
-
-	Elapsed time(omp) for the CIS = 0.205317[s].
+					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |  oscillator strength[a.u.]  |
+	Transition dipole moment:	0 -> 1		-1.121970e-01	-1.558206e-01	-2.564231e-02	1.937156e-01		-2.851764e-01	-3.960564e-01	-6.517626e-02	4.923761e-01	6.735672e-03
+	Transition dipole moment:	0 -> 2		3.491910e-02	6.442664e-02	1.359904e+00	1.361877e+00		8.875552e-02	1.637562e-01	3.456533e+00	3.461548e+00	3.528357e-01
+	Transition dipole moment:	0 -> 3		1.617338e-01	1.345452e+00	-7.342873e-02	1.357126e+00		4.110863e-01	3.419800e+00	-1.866373e-01	3.449472e+00	3.555495e-01
+	Transition dipole moment:	0 -> 4		-1.721278e-03	-9.014630e-02	-1.314297e-01	1.593834e-01		-4.375054e-03	-2.291291e-01	-3.340610e-01	4.051123e-01	4.969378e-03
+	Transition dipole moment:	0 -> 5		-2.055527e-02	-1.358314e-02	-1.960316e-02	3.148500e-02		-5.224631e-02	-3.452490e-02	-4.982628e-02	8.002689e-02	1.950380e-04
+	Transition dipole moment:	0 -> 6		-2.305585e-03	2.310067e-03	1.808456e-02	1.837671e-02		-5.860213e-03	5.871607e-03	4.596637e-02	4.670893e-02	6.781642e-05
+	Transition dipole moment:	0 -> 7		-6.147443e-02	-5.559361e-03	1.585075e-01	1.701019e-01		-1.562524e-01	-1.413049e-02	4.028861e-01	4.323560e-01	6.234699e-03
+	Transition dipole moment:	0 -> 8		-1.548396e+00	2.492120e-01	5.144380e-02	1.569166e+00		-3.935631e+00	6.334338e-01	1.307571e-01	3.988424e+00	5.331214e-01
+	Transition dipole moment:	0 -> 9		5.794824e-02	2.816020e-02	6.840325e-01	6.870600e-01		1.472898e-01	7.157610e-02	1.738638e+00	1.746333e+00	1.054419e-01
+	Transition dipole moment:	0 -> 10		-1.560040e-01	-6.352939e-01	2.334903e-02	6.545844e-01		-3.965226e-01	-1.614756e+00	5.934733e-02	1.663788e+00	9.720494e-02
+	Transition dipole moment:	0 -> 11		4.355467e-02	1.168640e-01	-2.539717e-02	1.272762e-01		1.107049e-01	2.970387e-01	-6.455319e-02	3.235038e-01	3.699712e-03
+	Transition dipole moment:	0 -> 12		-1.834042e-02	-1.984273e-02	-2.395968e-01	2.411156e-01		-4.661671e-02	-5.043520e-02	-6.089945e-01	6.128549e-01	1.342781e-02
+	Transition dipole moment:	0 -> 13		1.238105e-03	3.459687e-03	-3.666017e-02	3.684386e-02		3.146949e-03	8.793648e-03	-9.318087e-02	9.364777e-02	3.159055e-04
+	Transition dipole moment:	0 -> 14		-4.024185e-03	7.653248e-03	-4.163319e-03	9.596848e-03		-1.022846e-02	1.945262e-02	-1.058210e-02	2.439276e-02	2.214550e-05
+	Transition dipole moment:	0 -> 15		-2.384230e-03	-1.762949e-03	2.170628e-03	3.674801e-03		-6.060109e-03	-4.480970e-03	5.517186e-03	9.340415e-03	3.257467e-06
+	Transition dipole moment:	0 -> 16		7.418342e-03	-3.657106e-02	-6.124390e-01	6.135748e-01		1.885555e-02	-9.295438e-02	-1.556665e+00	1.559552e+00	9.738211e-02
+	Transition dipole moment:	0 -> 17		-4.774490e-03	-6.667828e-01	4.853472e-02	6.685639e-01		-1.213555e-02	-1.694793e+00	1.233630e-01	1.699320e+00	1.174302e-01
+	Transition dipole moment:	0 -> 18		4.170752e-03	6.200727e-02	1.738881e-02	6.453423e-02		1.060100e-02	1.576068e-01	4.419795e-02	1.640297e-01	1.111216e-03
+	Transition dipole moment:	0 -> 19		-2.305769e-03	-2.433332e-02	-2.683933e-02	3.630119e-02		-5.860682e-03	-6.184913e-02	-6.821878e-02	9.226844e-02	3.530465e-04
+	Transition dipole moment:	0 -> 20		-1.295665e-02	1.719985e-02	-1.332628e-02	2.532389e-02		-3.293254e-02	4.371767e-02	-3.387203e-02	6.436693e-02	1.732657e-04
+	Transition dipole moment:	0 -> 21		4.027884e-01	6.159647e-02	1.869069e-02	4.078994e-01		1.023786e+00	1.565626e-01	4.750702e-02	1.036777e+00	4.573479e-02
+	Transition dipole moment:	0 -> 22		-8.595610e-03	-2.069245e-03	-4.278321e-03	9.821930e-03		-2.184787e-02	-5.259497e-03	-1.087441e-02	2.496486e-02	2.789195e-05
+	Transition dipole moment:	0 -> 23		1.363987e-02	-1.118099e-03	2.545666e-04	1.368799e-02		3.466910e-02	-2.841925e-03	6.470439e-04	3.479140e-02	5.485783e-05
+	Transition dipole moment:	0 -> 24		-2.466772e-03	5.373870e-03	1.708608e-02	1.808031e-02		-6.269909e-03	1.365902e-02	4.342849e-02	4.595557e-02	1.010168e-04
+	Transition dipole moment:	0 -> 25		-1.100990e-03	1.533013e-02	-3.838539e-02	4.134807e-02		-2.798437e-03	3.896532e-02	-9.756594e-02	1.050963e-01	5.346907e-04
+	Transition dipole moment:	0 -> 26		-1.988173e-03	5.534196e-04	2.511382e-03	3.250560e-03		-5.053432e-03	1.406653e-03	6.383298e-03	8.262102e-03	3.324595e-06
+	Transition dipole moment:	0 -> 27		3.282572e-03	4.607753e-02	-1.456174e-01	1.527689e-01		8.343468e-03	1.171174e-01	-3.701226e-01	3.883000e-01	7.399212e-03
+	Transition dipole moment:	0 -> 28		-1.923176e-02	8.895843e-02	7.438219e-01	7.493694e-01		-4.888226e-02	2.261098e-01	1.890607e+00	1.904707e+00	1.783982e-01
+	Transition dipole moment:	0 -> 29		-9.476871e-02	6.247313e-01	-8.072546e-02	6.370140e-01		-2.408781e-01	1.587909e+00	-2.051837e-01	1.619128e+00	1.301643e-01
+	Transition dipole moment:	0 -> 30		1.236353e-01	3.131871e-01	1.512769e-02	3.370470e-01		3.142495e-01	7.960425e-01	3.845077e-02	8.566883e-01	3.690994e-02
+	Transition dipole moment:	0 -> 31		4.260564e-02	1.232832e-01	6.365495e-02	1.451411e-01		1.082928e-01	3.133546e-01	1.617948e-01	3.689119e-01	6.864320e-03
+	Transition dipole moment:	0 -> 32		1.071740e-02	-3.013672e-03	1.966960e-02	2.260172e-02		2.724091e-02	-7.659993e-03	4.999514e-02	5.744786e-02	1.679591e-04
+	Transition dipole moment:	0 -> 33		-5.038649e-03	-4.491767e-02	1.041105e-01	1.134988e-01		-1.280697e-02	-1.141694e-01	2.646225e-01	2.884852e-01	4.250798e-03
+	Transition dipole moment:	0 -> 34		3.299359e-02	3.172709e-01	-1.385058e-01	3.477546e-01		8.386136e-02	8.064224e-01	-3.520468e-01	8.839043e-01	4.057503e-02
+	Transition dipole moment:	0 -> 35		-1.485611e-02	-1.466934e-01	-2.668632e-01	3.048863e-01		-3.776046e-02	-3.728576e-01	-6.782988e-01	7.749438e-01	3.121008e-02
+	Transition dipole moment:	0 -> 36		3.944739e-02	4.831291e-04	1.028388e-03	3.946375e-02		1.002653e-01	1.227992e-03	2.613901e-03	1.003069e-01	7.363806e-04
+	Transition dipole moment:	0 -> 37		2.750433e-02	4.396740e-04	5.779544e-03	2.810844e-02		6.990904e-02	1.117540e-03	1.469014e-02	7.144454e-02	3.760997e-04
+	Transition dipole moment:	0 -> 38		5.671412e-02	1.273098e-03	6.595726e-04	5.673224e-02		1.441529e-01	3.235894e-03	1.676467e-03	1.441990e-01	1.538794e-03
+	Transition dipole moment:	0 -> 39		1.083215e+00	-2.031301e-02	-2.603075e-03	1.083408e+00		2.753258e+00	-5.163053e-02	-6.616358e-03	2.753750e+00	5.688495e-01
+	Transition dipole moment:	0 -> 40		2.786795e-02	3.662244e-04	7.785266e-03	2.893730e-02		7.083328e-02	9.308498e-04	1.978818e-02	7.355129e-02	4.153058e-04
+	Transition dipole moment:	0 -> 41		1.252943e-03	4.687931e-03	2.592783e-03	5.501735e-03		3.184664e-03	1.191553e-02	6.590199e-03	1.398402e-02	1.507049e-05
+	Transition dipole moment:	0 -> 42		8.011852e-02	-5.683568e-03	3.299042e-04	8.032054e-02		2.036410e-01	-1.444619e-02	8.385329e-04	2.041545e-01	3.216124e-03
+	Transition dipole moment:	0 -> 43		1.040282e+00	-1.201153e-02	2.953191e-03	1.040355e+00		2.644133e+00	-3.053027e-02	7.506265e-03	2.644320e+00	7.992090e-01
+	Transition dipole moment:	0 -> 44		-3.741234e-02	-1.810740e-02	-2.384890e-01	2.420838e-01		-9.509271e-02	-4.602443e-02	-6.061788e-01	6.153159e-01	4.489083e-02
+	Transition dipole moment:	0 -> 45		-1.544117e-01	-2.241326e-01	1.371960e-02	2.725190e-01		-3.924755e-01	-5.696884e-01	3.487175e-02	6.926745e-01	5.708505e-02
+	Transition dipole moment:	0 -> 46		3.798848e-02	4.156483e-03	4.157001e-03	3.844063e-02		9.655711e-02	1.056473e-02	1.056604e-02	9.770635e-02	1.145040e-03
+	Transition dipole moment:	0 -> 47		-7.926581e-01	3.559826e-02	4.900281e-03	7.934722e-01		-2.014736e+00	9.048177e-02	1.245527e-02	2.016805e+00	4.916455e-01
+	Transition dipole moment:	0 -> 48		2.486377e-03	-4.422378e-03	-6.939384e-03	8.596194e-03		6.319740e-03	-1.124057e-02	-1.763816e-02	2.184935e-02	5.794901e-05
+	Transition dipole moment:	0 -> 49		-9.993881e-04	5.018606e-03	-3.462948e-03	6.178769e-03		-2.540192e-03	1.275603e-02	-8.801937e-03	1.570487e-02	3.006844e-05
+
+
+	Elapsed time(omp) for the CIS = 0.033602[s].
 **********  DONE: PM3-CIS  **********
 
 
@@ -1305,7 +1305,7 @@ geometry_end |
 		Electronic
 		(inc. core rep.):	-1.185672e+01	-3.226404e+02
 		Total:            	-1.185671e+01	-3.226400e+02
-		Error:            	-1.493673e-07	-4.064525e-06
+		Error:            	-1.493674e-07	-4.064525e-06
 
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	4.237554e-05	3.777288e-02	-4.131367e-06		2.242417e-05	1.998855e-02	-2.186225e-06
@@ -1390,13 +1390,13 @@ geometry_end |
 	Mulliken charge(SCF):	0	6	H	1.000000e+00	3.743958e-02
 	Mulliken charge(SCF):	0	7	H	1.000000e+00	4.257485e-02
 
-	Elapsed time(omp) for the SCF = 0.049146[s].
+	Elapsed time(omp) for the SCF = 0.004530[s].
 **********  DONE: PM3-SCF  **********
 
 
 **********  START: PM3-CIS  **********
 ----------- START: Calculation of the CIS matrix -----------
-	Elapsed time(omp) for the calc. of the CIS matrix = 0.104808[s].
+	Elapsed time(omp) for the calc. of the CIS matrix = 0.027100[s].
 ----------- DONE: Calculation of the CIS matrix -----------
 
 	======  START: Direct-CIS  =====
@@ -1559,59 +1559,59 @@ geometry_end |
 	Electronic dipole moment:	48	3.555850e-02	-3.918875e-02	-4.592599e-03	5.311551e-02		9.038071e-02	-9.960790e-02	-1.167322e-02	1.350062e-01
 	Electronic dipole moment:	49	-2.680802e-02	-3.933582e-02	-8.908685e-03	4.842872e-02		-6.813920e-02	-9.998170e-02	-2.264362e-02	1.230936e-01
 
-					| from and to eigenstates |  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Transition dipole moment:	0 -> 1		-1.124718e-01	-1.555428e-01	-2.557114e-02	1.936423e-01		-2.858749e-01	-3.953505e-01	-6.499537e-02	4.921899e-01
-	Transition dipole moment:	0 -> 2		3.484955e-02	6.430813e-02	1.359930e+00	1.361895e+00		8.857874e-02	1.634550e-01	3.456597e+00	3.461593e+00
-	Transition dipole moment:	0 -> 3		1.614623e-01	1.345599e+00	-7.325338e-02	1.357230e+00		4.103962e-01	3.420173e+00	-1.861916e-01	3.449736e+00
-	Transition dipole moment:	0 -> 4		-1.700429e-03	-8.986810e-02	-1.312093e-01	1.590442e-01		-4.322060e-03	-2.284220e-01	-3.335008e-01	4.042500e-01
-	Transition dipole moment:	0 -> 5		-2.051687e-02	-1.357546e-02	-1.948417e-02	3.138260e-02		-5.214868e-02	-3.450540e-02	-4.952382e-02	7.976664e-02
-	Transition dipole moment:	0 -> 6		-2.268756e-03	2.313466e-03	1.808323e-02	1.837124e-02		-5.766605e-03	5.880245e-03	4.596299e-02	4.669505e-02
-	Transition dipole moment:	0 -> 7		-6.043993e-02	-5.737681e-03	1.581588e-01	1.694111e-01		-1.536230e-01	-1.458373e-02	4.019996e-01	4.306001e-01
-	Transition dipole moment:	0 -> 8		-1.548470e+00	2.490749e-01	5.155918e-02	1.569221e+00		-3.935818e+00	6.330853e-01	1.310504e-01	3.988563e+00
-	Transition dipole moment:	0 -> 9		5.796514e-02	2.807689e-02	6.840624e-01	6.870878e-01		1.473327e-01	7.136435e-02	1.738714e+00	1.746403e+00
-	Transition dipole moment:	0 -> 10		-1.560732e-01	-6.353561e-01	2.327927e-02	6.546588e-01		-3.966985e-01	-1.614915e+00	5.917000e-02	1.663977e+00
-	Transition dipole moment:	0 -> 11		4.342644e-02	1.164146e-01	-2.539599e-02	1.268195e-01		1.103790e-01	2.958965e-01	-6.455018e-02	3.223430e-01
-	Transition dipole moment:	0 -> 12		-1.833216e-02	-1.981193e-02	-2.395210e-01	2.410371e-01		-4.659571e-02	-5.035690e-02	-6.088018e-01	6.126553e-01
-	Transition dipole moment:	0 -> 13		1.247361e-03	3.478136e-03	-3.648441e-02	3.667104e-02		3.170477e-03	8.840540e-03	-9.273414e-02	9.320852e-02
-	Transition dipole moment:	0 -> 14		-4.024228e-03	7.661903e-03	-4.166158e-03	9.605001e-03		-1.022857e-02	1.947462e-02	-1.058932e-02	2.441348e-02
-	Transition dipole moment:	0 -> 15		-2.384642e-03	-1.758079e-03	2.164518e-03	3.669127e-03		-6.061157e-03	-4.468591e-03	5.501657e-03	9.325994e-03
-	Transition dipole moment:	0 -> 16		7.393857e-03	-3.651576e-02	-6.125010e-01	6.136330e-01		1.879331e-02	-9.281384e-02	-1.556822e+00	1.559700e+00
-	Transition dipole moment:	0 -> 17		-4.869395e-03	-6.668801e-01	4.846687e-02	6.686567e-01		-1.237677e-02	-1.695040e+00	1.231905e-01	1.699556e+00
-	Transition dipole moment:	0 -> 18		4.141428e-03	6.174573e-02	1.732511e-02	6.426388e-02		1.052646e-02	1.569420e-01	4.403605e-02	1.633425e-01
-	Transition dipole moment:	0 -> 19		-2.293066e-03	-2.431465e-02	-2.679646e-02	3.625618e-02		-5.828394e-03	-6.180168e-02	-6.810982e-02	9.215403e-02
-	Transition dipole moment:	0 -> 20		-1.284868e-02	1.717661e-02	-1.331893e-02	2.524913e-02		-3.265809e-02	4.365859e-02	-3.385336e-02	6.417689e-02
-	Transition dipole moment:	0 -> 21		4.027431e-01	6.147732e-02	1.868397e-02	4.078364e-01		1.023671e+00	1.562598e-01	4.748991e-02	1.036617e+00
-	Transition dipole moment:	0 -> 22		-8.592007e-03	-2.063336e-03	-4.262574e-03	9.810681e-03		-2.183871e-02	-5.244477e-03	-1.083438e-02	2.493627e-02
-	Transition dipole moment:	0 -> 23		1.364250e-02	-1.117858e-03	2.508817e-04	1.369052e-02		3.467578e-02	-2.841313e-03	6.376778e-04	3.479784e-02
-	Transition dipole moment:	0 -> 24		-2.459700e-03	5.338998e-03	1.701843e-02	1.800506e-02		-6.251935e-03	1.357038e-02	4.325655e-02	4.576430e-02
-	Transition dipole moment:	0 -> 25		-1.097144e-03	1.533767e-02	-3.837832e-02	4.134421e-02		-2.788662e-03	3.898448e-02	-9.754798e-02	1.050865e-01
-	Transition dipole moment:	0 -> 26		-1.984366e-03	4.995532e-04	2.435194e-03	3.180791e-03		-5.043756e-03	1.269738e-03	6.189647e-03	8.084766e-03
-	Transition dipole moment:	0 -> 27		3.228320e-03	4.611708e-02	-1.428082e-01	1.501046e-01		8.205573e-03	1.172179e-0