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修订版	4cb770f3a9daccf6d115b63262cbad054cc3195c (tree)
时间	2014-01-20 10:19:02
作者	Mikiya Fujii <mikiya.fujii@gmai...>
Commiter	Mikiya Fujii

Log Message

Energy in nm units is printed. #32946

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1659 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

modified: src/base/Parameters.cpp (diff)
modified: src/base/Parameters.h (diff)
modified: src/zindo/ZindoS.cpp (diff)
modified: test/c2h6_am1_davidsonCIS_singlet.dat (diff)
modified: test/c2h6_am1_davidsonCIS_singlet_force.dat (diff)
modified: test/c2h6_am1_directCIS_singlet.dat (diff)
modified: test/c2h6_am1_directCIS_singlet_force.dat (diff)
modified: test/c2h6_mndo_davidsonCIS_singlet.dat (diff)
modified: test/c2h6_mndo_davidsonCIS_singlet_force.dat (diff)
modified: test/c2h6_mndo_directCIS_singlet.dat (diff)
modified: test/c2h6_mndo_directCIS_singlet_force.dat (diff)
modified: test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat (diff)
modified: test/c2h6_pm3_davidsonCIS_singlet.dat (diff)
modified: test/c2h6_pm3_davidsonCIS_singlet_force.dat (diff)
modified: test/c2h6_pm3_directCIS_singlet.dat (diff)
modified: test/c2h6_pm3_directCIS_singlet_MC.dat (diff)
modified: test/c2h6_pm3_directCIS_singlet_force.dat (diff)
modified: test/c2h6_pm3pddg_davidsonCIS_singlet.dat (diff)
modified: test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat (diff)
modified: test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat (diff)
modified: test/c2h6_pm3pddg_directCIS_singlet.dat (diff)
modified: test/c2h6_pm3pddg_directCIS_singlet_force.dat (diff)
modified: test/c2h6_zindos_davidsonCIS_singlet.dat (diff)
modified: test/c2h6_zindos_directCIS_singlet.dat (diff)
modified: test/c2h6_zindos_directCIS_singlet_force.dat (diff)
modified: test/c4h4s_zindos_directCIS_singlet.dat (diff)
modified: test/ch4_am1_davidsonCIS_singlet.dat (diff)
modified: test/ch4_am1_directCIS_singlet.dat (diff)
modified: test/ch4_mndo_davidsonCIS_singlet.dat (diff)
modified: test/ch4_mndo_directCIS_singlet.dat (diff)
modified: test/ch4_pm3_davidsonCIS_singlet.dat (diff)
modified: test/ch4_pm3_directCIS_singlet.dat (diff)
modified: test/ch4_zindos_davidsonCIS_singlet.dat (diff)
modified: test/ch4_zindos_directCIS_singlet.dat (diff)
modified: test/h2o_zindos_directCIS_singlet.dat (diff)
modified: test/h2s_zindos_davidsonCIS_singlet.dat (diff)
modified: test/h2s_zindos_directCIS_singlet.dat (diff)

差异

--- a/src/base/Parameters.cpp

+++ b/src/base/Parameters.cpp

		@@ -48,6 +48,7 @@ const double Parameters::kcalMolin2AU = 0.00159360175;
48	48	const double Parameters::angstrom2AU = 1.0/0.5291772;
49	49	const double Parameters::nm2AU = 10.0*Parameters::angstrom2AU;
50	50	const double Parameters::kayser2AU = 4.556336e-6;
	51	+const double Parameters::nmin2AU = 4.556336e01;
51	52	const double Parameters::fs2AU = 1.0/(2.418884326505e-2);
52	53	const double Parameters::gMolin2AU = 1.0e5/(6.0221415*9.1095);
53	54	const double Parameters::degree2Radian = M_PI / 180.0;

--- a/src/base/Parameters.h

+++ b/src/base/Parameters.h

		@@ -39,6 +39,7 @@ public:
39	39	inline double GetAngstrom2AU() const {return this->angstrom2AU;}
40	40	inline double GetNm2AU() const {return this->nm2AU;}
41	41	inline double GetKayser2AU() const {return this->kayser2AU;}
	42	+ inline double GetNmin2AU() const {return this->nmin2AU;}
42	43	inline double GetGMolin2AU() const {return this->gMolin2AU;}
43	44	inline double GetDegree2Radian() const{return this->degree2Radian;}
44	45	inline double GetFs2AU() const {return this->fs2AU;}

		@@ -230,6 +231,7 @@ private:
230	231	static const double angstrom2AU;
231	232	static const double nm2AU;
232	233	static const double kayser2AU;
	234	+ static const double nmin2AU;
233	235	static const double gMolin2AU;
234	236	static const double degree2Radian;
235	237	static const double fs2AU;

--- a/src/zindo/ZindoS.cpp

+++ b/src/zindo/ZindoS.cpp

		@@ -195,7 +195,7 @@ void ZindoS::SetMessages(){
195	195	this->messageDavidsonReachCISMatrix = "\n\t\tDimension of the expansion vectors reaches to the dimension of the CIS-matrix.\n";
196	196	this->messageDavidsonGoToDirect = "\t\tHence, we go to the Direct-CIS.\n\n";
197	197	this->messageExcitedStatesEnergies = "\tExcitation energies:";
198		- this->messageExcitedStatesEnergiesTitle = "\t\t\t\t\| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|\n";
	198	+ this->messageExcitedStatesEnergiesTitle = "\t\t\t\t\| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|\n";
199	199	this->messageExcitonEnergiesCIS = "\tFree exciton (Ef) and exciton binding (Eb) energies:\n";
200	200	this->messageExcitonEnergiesShortCIS = "\tEf and Eb:";
201	201	this->messageExcitonEnergiesCISTitle = "\t\t\t\| i-th \| Ef[a.u.] \| Ef[eV] \| Eb[a.u.] \| Eb[eV] \|\n";

		@@ -1799,13 +1799,17 @@ void ZindoS::OutputCISResults() const{
1799	1799
1800	1800	// output cis eigen energies
1801	1801	this->OutputLog(this->messageExcitedStatesEnergiesTitle);
1802		- double eV2AU = Parameters::GetInstance()->GetEV2AU();
	1802	+ double eV2AU = Parameters::GetInstance()->GetEV2AU();
	1803	+ double nmin2AU = Parameters::GetInstance()->GetNmin2AU();
1803	1804	for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){
1804		- this->OutputLog(boost::format("%s\t%d\t%e\t%e\t")
	1805	+ double eneEv = this->excitedEnergies[k]/eV2AU;
	1806	+ double eneNm = 1.0/(this->excitedEnergies[k]/nmin2AU);
	1807	+ this->OutputLog(boost::format("%s\t%d\t%e\t%e\t%e\t")
1805	1808	% this->messageExcitedStatesEnergies
1806	1809	% (k+1)
1807	1810	% this->excitedEnergies[k]
1808		- % (this->excitedEnergies[k]/eV2AU));
	1811	+ % eneEv
	1812	+ % eneNm);
1809	1813
1810	1814	// sort eigen vector coefficeits of CIS and output
1811	1815	vector<CISEigenVectorCoefficient> cisEigenVectorCoefficients;

--- a/test/c2h6_am1_davidsonCIS_singlet.dat

+++ b/test/c2h6_am1_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:53 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:28 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -121,13 +121,13 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
121	121	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
122	122	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
123	123
124		- Elapsed time(omp) for the SCF = 0.014624[s].
	124	+ Elapsed time(omp) for the SCF = 0.010796[s].
125	125	******** DONE: AM1-SCF ********
126	126
127	127
128	128	******** START: AM1-CIS ********
129	129	----------- START: Calculation of the CIS matrix -----------
130		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027377[s].
	130	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027396[s].
131	131	----------- DONE: Calculation of the CIS matrix -----------
132	132
133	133	====== START: Davidson-CIS =====

		@@ -211,11 +211,11 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
211	211	====== DONE: Davidson-CIS =====
212	212
213	213
214		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
215		- Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
216		- Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11)
217		- Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
218		- Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
	214	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	215	+ Excitation energies: 1 2.909287e-01 7.916637e+00 1.566135e+02 7.073934e-01 (6 -> 7)
	216	+ Excitation energies: 2 3.076112e-01 8.370594e+00 1.481200e+02 -6.073493e-01 (6 -> 11)
	217	+ Excitation energies: 3 3.114698e-01 8.475593e+00 1.462850e+02 5.187798e-01 (5 -> 11)
	218	+ Excitation energies: 4 3.126557e-01 8.507863e+00 1.457301e+02 6.431109e-01 (6 -> 12)
219	219
220	220	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
221	221	Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01

		@@ -238,7 +238,7 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
238	238	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
239	239
240	240
241		- Elapsed time(omp) for the CIS = 0.126751[s].
	241	+ Elapsed time(omp) for the CIS = 0.126629[s].
242	242	******** DONE: AM1-CIS ********
243	243
244	244

		@@ -248,9 +248,9 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
248	248
249	249
250	250	>>>>> The MolDS finished normally! <<<<<
251		- >>>>> CPU time: 0.144382[s]. <<<<<
	251	+ >>>>> CPU time: 0.140393[s]. <<<<<
252	252	>>>>> Elapsed time: 0[s]. <<<<<
253		- >>>>> Elapsed time(OMP): 0.142844[s]. <<<<<
	253	+ >>>>> Elapsed time(OMP): 0.138836[s]. <<<<<
254	254	>>>>> See you. <<<<<
255	255
256	256

--- a/test/c2h6_am1_davidsonCIS_singlet_force.dat

+++ b/test/c2h6_am1_davidsonCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:54 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:30 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -128,13 +128,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
128	128	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
129	129	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
130	130
131		- Elapsed time(omp) for the SCF = 0.014484[s].
	131	+ Elapsed time(omp) for the SCF = 0.010967[s].
132	132	******** DONE: AM1-SCF ********
133	133
134	134
135	135	******** START: AM1-CIS ********
136	136	----------- START: Calculation of the CIS matrix -----------
137		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027224[s].
	137	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027907[s].
138	138	----------- DONE: Calculation of the CIS matrix -----------
139	139
140	140	====== START: Davidson-CIS =====

		@@ -218,11 +218,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
218	218	====== DONE: Davidson-CIS =====
219	219
220	220
221		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
222		- Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
223		- Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11)
224		- Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
225		- Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
	221	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	222	+ Excitation energies: 1 2.909287e-01 7.916637e+00 1.566135e+02 7.073934e-01 (6 -> 7)
	223	+ Excitation energies: 2 3.076112e-01 8.370594e+00 1.481200e+02 -6.073493e-01 (6 -> 11)
	224	+ Excitation energies: 3 3.114698e-01 8.475593e+00 1.462850e+02 5.187798e-01 (5 -> 11)
	225	+ Excitation energies: 4 3.126557e-01 8.507863e+00 1.457301e+02 6.431109e-01 (6 -> 12)
226	226
227	227	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
228	228	Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01

		@@ -245,7 +245,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
245	245	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
246	246
247	247
248		- Elapsed time(omp) for the CIS = 0.125916[s].
	248	+ Elapsed time(omp) for the CIS = 0.127618[s].
249	249	******** DONE: AM1-CIS ********
250	250
251	251

		@@ -339,13 +339,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
339	339	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02
340	340	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02
341	341
342		- Elapsed time(omp) for the SCF = 0.004297[s].
	342	+ Elapsed time(omp) for the SCF = 0.004271[s].
343	343	******** DONE: AM1-SCF ********
344	344
345	345
346	346	******** START: AM1-CIS ********
347	347	----------- START: Calculation of the CIS matrix -----------
348		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027251[s].
	348	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027173[s].
349	349	----------- DONE: Calculation of the CIS matrix -----------
350	350
351	351	====== START: Davidson-CIS =====

		@@ -429,11 +429,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
429	429	====== DONE: Davidson-CIS =====
430	430
431	431
432		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
433		- Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7)
434		- Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11)
435		- Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11)
436		- Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12)
	432	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	433	+ Excitation energies: 1 2.909248e-01 7.916530e+00 1.566156e+02 7.073931e-01 (6 -> 7)
	434	+ Excitation energies: 2 3.076085e-01 8.370520e+00 1.481213e+02 -6.074108e-01 (6 -> 11)
	435	+ Excitation energies: 3 3.114667e-01 8.475508e+00 1.462865e+02 5.188112e-01 (5 -> 11)
	436	+ Excitation energies: 4 3.126522e-01 8.507768e+00 1.457318e+02 6.431622e-01 (6 -> 12)
437	437
438	438	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
439	439	Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01

		@@ -456,7 +456,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
456	456	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
457	457
458	458
459		- Elapsed time(omp) for the CIS = 0.124553[s].
	459	+ Elapsed time(omp) for the CIS = 0.125168[s].
460	460	******** DONE: AM1-CIS ********
461	461
462	462

		@@ -552,13 +552,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
552	552	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02
553	553	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02
554	554
555		- Elapsed time(omp) for the SCF = 0.004611[s].
	555	+ Elapsed time(omp) for the SCF = 0.004525[s].
556	556	******** DONE: AM1-SCF ********
557	557
558	558
559	559	******** START: AM1-CIS ********
560	560	----------- START: Calculation of the CIS matrix -----------
561		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026871[s].
	561	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026963[s].
562	562	----------- DONE: Calculation of the CIS matrix -----------
563	563
564	564	====== START: Davidson-CIS =====

		@@ -642,11 +642,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
642	642	====== DONE: Davidson-CIS =====
643	643
644	644
645		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
646		- Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7)
647		- Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11)
648		- Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11)
649		- Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12)
	645	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	646	+ Excitation energies: 1 2.909139e-01 7.916233e+00 1.566215e+02 7.073926e-01 (6 -> 7)
	647	+ Excitation energies: 2 3.076012e-01 8.370323e+00 1.481248e+02 -6.075900e-01 (6 -> 11)
	648	+ Excitation energies: 3 3.114583e-01 8.475279e+00 1.462904e+02 5.189234e-01 (5 -> 11)
	649	+ Excitation energies: 4 3.126429e-01 8.507514e+00 1.457361e+02 6.433303e-01 (6 -> 12)
650	650
651	651	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
652	652	Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01

		@@ -669,7 +669,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
669	669	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
670	670
671	671
672		- Elapsed time(omp) for the CIS = 0.129073[s].
	672	+ Elapsed time(omp) for the CIS = 0.124637[s].
673	673	******** DONE: AM1-CIS ********
674	674
675	675

		@@ -765,13 +765,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
765	765	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02
766	766	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02
767	767
768		- Elapsed time(omp) for the SCF = 0.004484[s].
	768	+ Elapsed time(omp) for the SCF = 0.004503[s].
769	769	******** DONE: AM1-SCF ********
770	770
771	771
772	772	******** START: AM1-CIS ********
773	773	----------- START: Calculation of the CIS matrix -----------
774		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027063[s].
	774	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026976[s].
775	775	----------- DONE: Calculation of the CIS matrix -----------
776	776
777	777	====== START: Davidson-CIS =====

		@@ -855,11 +855,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
855	855	====== DONE: Davidson-CIS =====
856	856
857	857
858		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
859		- Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7)
860		- Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11)
861		- Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11)
862		- Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12)
	858	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	859	+ Excitation energies: 1 2.908957e-01 7.915739e+00 1.566312e+02 7.073918e-01 (6 -> 7)
	860	+ Excitation energies: 2 3.075892e-01 8.369995e+00 1.481306e+02 -6.078897e-01 (6 -> 11)
	861	+ Excitation energies: 3 3.114443e-01 8.474897e+00 1.462970e+02 5.191121e-01 (5 -> 11)
	862	+ Excitation energies: 4 3.126274e-01 8.507092e+00 1.457433e+02 6.436070e-01 (6 -> 12)
863	863
864	864	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
865	865	Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01

		@@ -882,7 +882,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
882	882	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
883	883
884	884
885		- Elapsed time(omp) for the CIS = 0.125186[s].
	885	+ Elapsed time(omp) for the CIS = 0.124746[s].
886	886	******** DONE: AM1-CIS ********
887	887
888	888

		@@ -979,13 +979,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
979	979	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02
980	980	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02
981	981
982		- Elapsed time(omp) for the SCF = 0.004764[s].
	982	+ Elapsed time(omp) for the SCF = 0.004732[s].
983	983	******** DONE: AM1-SCF ********
984	984
985	985
986	986	******** START: AM1-CIS ********
987	987	----------- START: Calculation of the CIS matrix -----------
988		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026802[s].
	988	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026924[s].
989	989	----------- DONE: Calculation of the CIS matrix -----------
990	990
991	991	====== START: Davidson-CIS =====

		@@ -1069,11 +1069,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1069	1069	====== DONE: Davidson-CIS =====
1070	1070
1071	1071
1072		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1073		- Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7)
1074		- Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11)
1075		- Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11)
1076		- Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12)
	1072	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1073	+ Excitation energies: 1 2.908702e-01 7.915043e+00 1.566450e+02 7.073907e-01 (6 -> 7)
	1074	+ Excitation energies: 2 3.075722e-01 8.369531e+00 1.481388e+02 -6.083023e-01 (6 -> 11)
	1075	+ Excitation energies: 3 3.114245e-01 8.474359e+00 1.463063e+02 5.193729e-01 (5 -> 11)
	1076	+ Excitation energies: 4 3.126056e-01 8.506500e+00 1.457535e+02 6.439963e-01 (6 -> 12)
1077	1077
1078	1078	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1079	1079	Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01

		@@ -1096,7 +1096,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1096	1096	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
1097	1097
1098	1098
1099		- Elapsed time(omp) for the CIS = 0.125242[s].
	1099	+ Elapsed time(omp) for the CIS = 0.125498[s].
1100	1100	******** DONE: AM1-CIS ********
1101	1101
1102	1102

		@@ -1193,13 +1193,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1193	1193	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02
1194	1194	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02
1195	1195
1196		- Elapsed time(omp) for the SCF = 0.004722[s].
	1196	+ Elapsed time(omp) for the SCF = 0.004820[s].
1197	1197	******** DONE: AM1-SCF ********
1198	1198
1199	1199
1200	1200	******** START: AM1-CIS ********
1201	1201	----------- START: Calculation of the CIS matrix -----------
1202		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026793[s].
	1202	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027025[s].
1203	1203	----------- DONE: Calculation of the CIS matrix -----------
1204	1204
1205	1205	====== START: Davidson-CIS =====

		@@ -1283,11 +1283,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1283	1283	====== DONE: Davidson-CIS =====
1284	1284
1285	1285
1286		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1287		- Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7)
1288		- Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11)
1289		- Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11)
1290		- Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12)
	1286	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1287	+ Excitation energies: 1 2.908375e-01 7.914153e+00 1.566626e+02 7.073890e-01 (6 -> 7)
	1288	+ Excitation energies: 2 3.075503e-01 8.368938e+00 1.481493e+02 -6.088301e-01 (6 -> 11)
	1289	+ Excitation energies: 3 3.113991e-01 8.473668e+00 1.463182e+02 5.197035e-01 (5 -> 11)
	1290	+ Excitation energies: 4 3.125777e-01 8.505740e+00 1.457665e+02 6.444865e-01 (6 -> 12)
1291	1291
1292	1292	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1293	1293	Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01

		@@ -1310,7 +1310,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1310	1310	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
1311	1311
1312	1312
1313		- Elapsed time(omp) for the CIS = 0.124254[s].
	1313	+ Elapsed time(omp) for the CIS = 0.124960[s].
1314	1314	******** DONE: AM1-CIS ********
1315	1315
1316	1316

		@@ -1358,9 +1358,9 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1358	1358
1359	1359
1360	1360	>>>>> The MolDS finished normally! <<<<<
1361		- >>>>> CPU time: 1.39663[s]. <<<<<
	1361	+ >>>>> CPU time: 1.37945[s]. <<<<<
1362	1362	>>>>> Elapsed time: 1[s]. <<<<<
1363		- >>>>> Elapsed time(OMP): 1.3919[s]. <<<<<
	1363	+ >>>>> Elapsed time(OMP): 1.37468[s]. <<<<<
1364	1364	>>>>> See you. <<<<<
1365	1365
1366	1366

--- a/test/c2h6_am1_directCIS_singlet.dat

+++ b/test/c2h6_am1_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:55 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:31 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -118,13 +118,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
118	118	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
119	119	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
120	120
121		- Elapsed time(omp) for the SCF = 0.014264[s].
	121	+ Elapsed time(omp) for the SCF = 0.010930[s].
122	122	******** DONE: AM1-SCF ********
123	123
124	124
125	125	******** START: AM1-CIS ********
126	126	----------- START: Calculation of the CIS matrix -----------
127		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027456[s].
	127	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027291[s].
128	128	----------- DONE: Calculation of the CIS matrix -----------
129	129
130	130	====== START: Direct-CIS =====

		@@ -132,56 +132,56 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
132	132	====== DONE: Direct-CIS =====
133	133
134	134
135		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
136		- Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
137		- Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11)
138		- Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
139		- Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
140		- Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13)
141		- Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8)
142		- Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9)
143		- Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9)
144		- Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11)
145		- Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13)
146		- Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8)
147		- Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10)
148		- Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7)
149		- Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12)
150		- Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13)
151		- Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7)
152		- Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8)
153		- Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10)
154		- Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12)
155		- Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9)
156		- Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13)
157		- Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9)
158		- Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9)
159		- Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7)
160		- Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8)
161		- Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7)
162		- Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8)
163		- Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10)
164		- Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12)
165		- Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10)
166		- Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11)
167		- Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12)
168		- Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11)
169		- Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13)
170		- Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13)
171		- Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7)
172		- Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8)
173		- Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9)
174		- Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10)
175		- Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12)
176		- Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12)
177		- Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13)
178		- Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9)
179		- Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7)
180		- Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8)
181		- Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10)
182		- Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12)
183		- Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11)
184		- Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13)
	135	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	136	+ Excitation energies: 1 2.909287e-01 7.916637e+00 1.566135e+02 7.073934e-01 (6 -> 7)
	137	+ Excitation energies: 2 3.076112e-01 8.370594e+00 1.481200e+02 6.073493e-01 (6 -> 11)
	138	+ Excitation energies: 3 3.114698e-01 8.475593e+00 1.462850e+02 5.187798e-01 (5 -> 11)
	139	+ Excitation energies: 4 3.126557e-01 8.507863e+00 1.457301e+02 6.431109e-01 (6 -> 12)
	140	+ Excitation energies: 5 3.179037e-01 8.650669e+00 1.433244e+02 5.941376e-01 (5 -> 13)
	141	+ Excitation energies: 6 3.183356e-01 8.662423e+00 1.431299e+02 7.450356e-01 (6 -> 8)
	142	+ Excitation energies: 7 3.240414e-01 8.817687e+00 1.406097e+02 6.157804e-01 (6 -> 9)
	143	+ Excitation energies: 8 3.258245e-01 8.866208e+00 1.398402e+02 7.425220e-01 (5 -> 9)
	144	+ Excitation energies: 9 3.279780e-01 8.924807e+00 1.389220e+02 5.153336e-01 (4 -> 11)
	145	+ Excitation energies: 10 3.316432e-01 9.024543e+00 1.373867e+02 5.460825e-01 (5 -> 13)
	146	+ Excitation energies: 11 3.426901e-01 9.325147e+00 1.329579e+02 -4.964969e-01 (5 -> 8)
	147	+ Excitation energies: 12 3.447311e-01 9.380685e+00 1.321707e+02 5.709928e-01 (5 -> 10)
	148	+ Excitation energies: 13 3.472216e-01 9.448458e+00 1.312227e+02 -4.827605e-01 (4 -> 7)
	149	+ Excitation energies: 14 3.617887e-01 9.844851e+00 1.259391e+02 6.475202e-01 (5 -> 12)
	150	+ Excitation energies: 15 3.643286e-01 9.913966e+00 1.250612e+02 8.032850e-01 (6 -> 13)
	151	+ Excitation energies: 16 3.679833e-01 1.001341e+01 1.238191e+02 8.140227e-01 (4 -> 7)
	152	+ Excitation energies: 17 3.757892e-01 1.022583e+01 1.212471e+02 7.783814e-01 (4 -> 8)
	153	+ Excitation energies: 18 3.784491e-01 1.029821e+01 1.203949e+02 8.945274e-01 (4 -> 10)
	154	+ Excitation energies: 19 3.823116e-01 1.040331e+01 1.191786e+02 -7.314139e-01 (4 -> 12)
	155	+ Excitation energies: 20 3.928238e-01 1.068937e+01 1.159893e+02 -7.011664e-01 (4 -> 9)
	156	+ Excitation energies: 21 4.089607e-01 1.112848e+01 1.114126e+02 8.027141e-01 (4 -> 13)
	157	+ Excitation energies: 22 4.275110e-01 1.163326e+01 1.065782e+02 7.183329e-01 (3 -> 9)
	158	+ Excitation energies: 23 4.326336e-01 1.177265e+01 1.053163e+02 7.219035e-01 (2 -> 9)
	159	+ Excitation energies: 24 4.607696e-01 1.253828e+01 9.888535e+01 9.190976e-01 (3 -> 7)
	160	+ Excitation energies: 25 4.644991e-01 1.263976e+01 9.809139e+01 7.505044e-01 (3 -> 8)
	161	+ Excitation energies: 26 4.663036e-01 1.268887e+01 9.771179e+01 7.810952e-01 (2 -> 7)
	162	+ Excitation energies: 27 4.715123e-01 1.283061e+01 9.663238e+01 8.793902e-01 (2 -> 8)
	163	+ Excitation energies: 28 4.831798e-01 1.314810e+01 9.429898e+01 8.568970e-01 (3 -> 10)
	164	+ Excitation energies: 29 4.870596e-01 1.325367e+01 9.354780e+01 6.561794e-01 (3 -> 12)
	165	+ Excitation energies: 30 4.898240e-01 1.332890e+01 9.301987e+01 7.120339e-01 (2 -> 10)
	166	+ Excitation energies: 31 4.946729e-01 1.346084e+01 9.210806e+01 5.871618e-01 (3 -> 11)
	167	+ Excitation energies: 32 4.949313e-01 1.346787e+01 9.205997e+01 6.735259e-01 (2 -> 12)
	168	+ Excitation energies: 33 5.002981e-01 1.361391e+01 9.107243e+01 5.511024e-01 (2 -> 11)
	169	+ Excitation energies: 34 5.062215e-01 1.377510e+01 9.000677e+01 9.110930e-01 (3 -> 13)
	170	+ Excitation energies: 35 5.094220e-01 1.386219e+01 8.944130e+01 7.971880e-01 (2 -> 13)
	171	+ Excitation energies: 36 7.535736e-01 2.050595e+01 6.046305e+01 9.839449e-01 (1 -> 7)
	172	+ Excitation energies: 37 7.563254e-01 2.058083e+01 6.024306e+01 9.756615e-01 (1 -> 8)
	173	+ Excitation energies: 38 7.649023e-01 2.081422e+01 5.956756e+01 8.708885e-01 (1 -> 9)
	174	+ Excitation energies: 39 7.833071e-01 2.131504e+01 5.816794e+01 9.180549e-01 (1 -> 10)
	175	+ Excitation energies: 40 7.868532e-01 2.141154e+01 5.790579e+01 -6.447531e-01 (1 -> 12)
	176	+ Excitation energies: 41 7.887883e-01 2.146419e+01 5.776373e+01 5.923362e-01 (1 -> 12)
	177	+ Excitation energies: 42 8.042389e-01 2.188463e+01 5.665401e+01 8.842835e-01 (1 -> 13)
	178	+ Excitation energies: 43 1.073255e+00 2.920498e+01 4.245344e+01 7.704429e-01 (0 -> 9)
	179	+ Excitation energies: 44 1.118296e+00 3.043062e+01 4.074357e+01 9.864459e-01 (0 -> 7)
	180	+ Excitation energies: 45 1.122720e+00 3.055102e+01 4.058300e+01 9.483079e-01 (0 -> 8)
	181	+ Excitation energies: 46 1.142700e+00 3.109471e+01 3.987341e+01 9.230640e-01 (0 -> 10)
	182	+ Excitation energies: 47 1.147489e+00 3.122502e+01 3.970701e+01 -7.912852e-01 (0 -> 12)
	183	+ Excitation energies: 48 1.151917e+00 3.134551e+01 3.955438e+01 6.449559e-01 (0 -> 11)
	184	+ Excitation energies: 49 1.166002e+00 3.172879e+01 3.907656e+01 9.140276e-01 (0 -> 13)
185	185
186	186	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
187	187	Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01

		@@ -339,7 +339,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
339	339	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
340	340
341	341
342		- Elapsed time(omp) for the CIS = 0.034271[s].
	342	+ Elapsed time(omp) for the CIS = 0.033901[s].
343	343	******** DONE: AM1-CIS ********
344	344
345	345

		@@ -349,9 +349,9 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
349	349
350	350
351	351	>>>>> The MolDS finished normally! <<<<<
352		- >>>>> CPU time: 0.051543[s]. <<<<<
	352	+ >>>>> CPU time: 0.047731[s]. <<<<<
353	353	>>>>> Elapsed time: 0[s]. <<<<<
354		- >>>>> Elapsed time(OMP): 0.0500059[s]. <<<<<
	354	+ >>>>> Elapsed time(OMP): 0.0462101[s]. <<<<<
355	355	>>>>> See you. <<<<<
356	356
357	357

--- a/test/c2h6_am1_directCIS_singlet_force.dat

+++ b/test/c2h6_am1_directCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:55 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:32 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -125,13 +125,13 @@ geometry_end \|
125	125	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
126	126	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
127	127
128		- Elapsed time(omp) for the SCF = 0.014327[s].
	128	+ Elapsed time(omp) for the SCF = 0.010964[s].
129	129	******** DONE: AM1-SCF ********
130	130
131	131
132	132	******** START: AM1-CIS ********
133	133	----------- START: Calculation of the CIS matrix -----------
134		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027083[s].
	134	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027568[s].
135	135	----------- DONE: Calculation of the CIS matrix -----------
136	136
137	137	====== START: Direct-CIS =====

		@@ -139,56 +139,56 @@ geometry_end \|
139	139	====== DONE: Direct-CIS =====
140	140
141	141
142		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
143		- Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
144		- Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11)
145		- Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
146		- Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
147		- Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13)
148		- Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8)
149		- Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9)
150		- Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9)
151		- Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11)
152		- Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13)
153		- Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8)
154		- Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10)
155		- Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7)
156		- Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12)
157		- Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13)
158		- Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7)
159		- Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8)
160		- Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10)
161		- Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12)
162		- Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9)
163		- Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13)
164		- Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9)
165		- Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9)
166		- Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7)
167		- Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8)
168		- Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7)
169		- Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8)
170		- Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10)
171		- Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12)
172		- Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10)
173		- Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11)
174		- Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12)
175		- Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11)
176		- Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13)
177		- Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13)
178		- Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7)
179		- Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8)
180		- Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9)
181		- Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10)
182		- Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12)
183		- Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12)
184		- Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13)
185		- Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9)
186		- Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7)
187		- Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8)
188		- Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10)
189		- Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12)
190		- Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11)
191		- Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13)
	142	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	143	+ Excitation energies: 1 2.909287e-01 7.916637e+00 1.566135e+02 7.073934e-01 (6 -> 7)
	144	+ Excitation energies: 2 3.076112e-01 8.370594e+00 1.481200e+02 6.073493e-01 (6 -> 11)
	145	+ Excitation energies: 3 3.114698e-01 8.475593e+00 1.462850e+02 5.187798e-01 (5 -> 11)
	146	+ Excitation energies: 4 3.126557e-01 8.507863e+00 1.457301e+02 6.431109e-01 (6 -> 12)
	147	+ Excitation energies: 5 3.179037e-01 8.650669e+00 1.433244e+02 5.941376e-01 (5 -> 13)
	148	+ Excitation energies: 6 3.183356e-01 8.662423e+00 1.431299e+02 7.450356e-01 (6 -> 8)
	149	+ Excitation energies: 7 3.240414e-01 8.817687e+00 1.406097e+02 6.157804e-01 (6 -> 9)
	150	+ Excitation energies: 8 3.258245e-01 8.866208e+00 1.398402e+02 7.425220e-01 (5 -> 9)
	151	+ Excitation energies: 9 3.279780e-01 8.924807e+00 1.389220e+02 5.153336e-01 (4 -> 11)
	152	+ Excitation energies: 10 3.316432e-01 9.024543e+00 1.373867e+02 5.460825e-01 (5 -> 13)
	153	+ Excitation energies: 11 3.426901e-01 9.325147e+00 1.329579e+02 -4.964969e-01 (5 -> 8)
	154	+ Excitation energies: 12 3.447311e-01 9.380685e+00 1.321707e+02 5.709928e-01 (5 -> 10)
	155	+ Excitation energies: 13 3.472216e-01 9.448458e+00 1.312227e+02 -4.827605e-01 (4 -> 7)
	156	+ Excitation energies: 14 3.617887e-01 9.844851e+00 1.259391e+02 6.475202e-01 (5 -> 12)
	157	+ Excitation energies: 15 3.643286e-01 9.913966e+00 1.250612e+02 8.032850e-01 (6 -> 13)
	158	+ Excitation energies: 16 3.679833e-01 1.001341e+01 1.238191e+02 8.140227e-01 (4 -> 7)
	159	+ Excitation energies: 17 3.757892e-01 1.022583e+01 1.212471e+02 7.783814e-01 (4 -> 8)
	160	+ Excitation energies: 18 3.784491e-01 1.029821e+01 1.203949e+02 8.945274e-01 (4 -> 10)
	161	+ Excitation energies: 19 3.823116e-01 1.040331e+01 1.191786e+02 -7.314139e-01 (4 -> 12)
	162	+ Excitation energies: 20 3.928238e-01 1.068937e+01 1.159893e+02 -7.011664e-01 (4 -> 9)
	163	+ Excitation energies: 21 4.089607e-01 1.112848e+01 1.114126e+02 8.027141e-01 (4 -> 13)
	164	+ Excitation energies: 22 4.275110e-01 1.163326e+01 1.065782e+02 7.183329e-01 (3 -> 9)
	165	+ Excitation energies: 23 4.326336e-01 1.177265e+01 1.053163e+02 7.219035e-01 (2 -> 9)
	166	+ Excitation energies: 24 4.607696e-01 1.253828e+01 9.888535e+01 9.190976e-01 (3 -> 7)
	167	+ Excitation energies: 25 4.644991e-01 1.263976e+01 9.809139e+01 7.505044e-01 (3 -> 8)
	168	+ Excitation energies: 26 4.663036e-01 1.268887e+01 9.771179e+01 7.810952e-01 (2 -> 7)
	169	+ Excitation energies: 27 4.715123e-01 1.283061e+01 9.663238e+01 8.793902e-01 (2 -> 8)
	170	+ Excitation energies: 28 4.831798e-01 1.314810e+01 9.429898e+01 8.568970e-01 (3 -> 10)
	171	+ Excitation energies: 29 4.870596e-01 1.325367e+01 9.354780e+01 6.561794e-01 (3 -> 12)
	172	+ Excitation energies: 30 4.898240e-01 1.332890e+01 9.301987e+01 7.120339e-01 (2 -> 10)
	173	+ Excitation energies: 31 4.946729e-01 1.346084e+01 9.210806e+01 5.871618e-01 (3 -> 11)
	174	+ Excitation energies: 32 4.949313e-01 1.346787e+01 9.205997e+01 6.735259e-01 (2 -> 12)
	175	+ Excitation energies: 33 5.002981e-01 1.361391e+01 9.107243e+01 5.511024e-01 (2 -> 11)
	176	+ Excitation energies: 34 5.062215e-01 1.377510e+01 9.000677e+01 9.110930e-01 (3 -> 13)
	177	+ Excitation energies: 35 5.094220e-01 1.386219e+01 8.944130e+01 7.971880e-01 (2 -> 13)
	178	+ Excitation energies: 36 7.535736e-01 2.050595e+01 6.046305e+01 9.839449e-01 (1 -> 7)
	179	+ Excitation energies: 37 7.563254e-01 2.058083e+01 6.024306e+01 9.756615e-01 (1 -> 8)
	180	+ Excitation energies: 38 7.649023e-01 2.081422e+01 5.956756e+01 8.708885e-01 (1 -> 9)
	181	+ Excitation energies: 39 7.833071e-01 2.131504e+01 5.816794e+01 9.180549e-01 (1 -> 10)
	182	+ Excitation energies: 40 7.868532e-01 2.141154e+01 5.790579e+01 -6.447531e-01 (1 -> 12)
	183	+ Excitation energies: 41 7.887883e-01 2.146419e+01 5.776373e+01 5.923362e-01 (1 -> 12)
	184	+ Excitation energies: 42 8.042389e-01 2.188463e+01 5.665401e+01 8.842835e-01 (1 -> 13)
	185	+ Excitation energies: 43 1.073255e+00 2.920498e+01 4.245344e+01 7.704429e-01 (0 -> 9)
	186	+ Excitation energies: 44 1.118296e+00 3.043062e+01 4.074357e+01 9.864459e-01 (0 -> 7)
	187	+ Excitation energies: 45 1.122720e+00 3.055102e+01 4.058300e+01 9.483079e-01 (0 -> 8)
	188	+ Excitation energies: 46 1.142700e+00 3.109471e+01 3.987341e+01 9.230640e-01 (0 -> 10)
	189	+ Excitation energies: 47 1.147489e+00 3.122502e+01 3.970701e+01 -7.912852e-01 (0 -> 12)
	190	+ Excitation energies: 48 1.151917e+00 3.134551e+01 3.955438e+01 6.449559e-01 (0 -> 11)
	191	+ Excitation energies: 49 1.166002e+00 3.172879e+01 3.907656e+01 9.140276e-01 (0 -> 13)
192	192
193	193	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
194	194	Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01

		@@ -346,7 +346,7 @@ geometry_end \|
346	346	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
347	347
348	348
349		- Elapsed time(omp) for the CIS = 0.034110[s].
	349	+ Elapsed time(omp) for the CIS = 0.034098[s].
350	350	******** DONE: AM1-CIS ********
351	351
352	352

		@@ -440,13 +440,13 @@ geometry_end \|
440	440	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02
441	441	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02
442	442
443		- Elapsed time(omp) for the SCF = 0.004288[s].
	443	+ Elapsed time(omp) for the SCF = 0.004337[s].
444	444	******** DONE: AM1-SCF ********
445	445
446	446
447	447	******** START: AM1-CIS ********
448	448	----------- START: Calculation of the CIS matrix -----------
449		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027028[s].
	449	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026862[s].
450	450	----------- DONE: Calculation of the CIS matrix -----------
451	451
452	452	====== START: Direct-CIS =====

		@@ -454,56 +454,56 @@ geometry_end \|
454	454	====== DONE: Direct-CIS =====
455	455
456	456
457		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
458		- Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7)
459		- Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11)
460		- Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11)
461		- Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12)
462		- Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13)
463		- Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8)
464		- Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9)
465		- Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9)
466		- Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11)
467		- Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13)
468		- Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8)
469		- Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10)
470		- Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7)
471		- Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12)
472		- Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13)
473		- Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7)
474		- Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8)
475		- Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10)
476		- Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12)
477		- Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9)
478		- Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13)
479		- Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9)
480		- Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9)
481		- Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7)
482		- Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8)
483		- Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7)
484		- Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8)
485		- Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10)
486		- Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12)
487		- Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10)
488		- Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11)
489		- Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12)
490		- Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11)
491		- Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13)
492		- Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13)
493		- Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7)
494		- Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8)
495		- Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9)
496		- Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10)
497		- Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12)
498		- Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12)
499		- Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13)
500		- Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9)
501		- Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7)
502		- Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8)
503		- Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10)
504		- Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12)
505		- Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11)
506		- Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13)
	457	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	458	+ Excitation energies: 1 2.909248e-01 7.916530e+00 1.566156e+02 7.073931e-01 (6 -> 7)
	459	+ Excitation energies: 2 3.076085e-01 8.370520e+00 1.481213e+02 6.074108e-01 (6 -> 11)
	460	+ Excitation energies: 3 3.114667e-01 8.475508e+00 1.462865e+02 5.188111e-01 (5 -> 11)
	461	+ Excitation energies: 4 3.126522e-01 8.507768e+00 1.457318e+02 6.431621e-01 (6 -> 12)
	462	+ Excitation energies: 5 3.178997e-01 8.650560e+00 1.433262e+02 5.942106e-01 (5 -> 13)
	463	+ Excitation energies: 6 3.183323e-01 8.662332e+00 1.431314e+02 7.450441e-01 (6 -> 8)
	464	+ Excitation energies: 7 3.240369e-01 8.817563e+00 1.406117e+02 6.159964e-01 (6 -> 9)
	465	+ Excitation energies: 8 3.258226e-01 8.866155e+00 1.398410e+02 7.430692e-01 (5 -> 9)
	466	+ Excitation energies: 9 3.279786e-01 8.924822e+00 1.389218e+02 5.157413e-01 (4 -> 11)
	467	+ Excitation energies: 10 3.316407e-01 9.024475e+00 1.373877e+02 5.460444e-01 (5 -> 13)
	468	+ Excitation energies: 11 3.426855e-01 9.325022e+00 1.329597e+02 -4.964818e-01 (5 -> 8)
	469	+ Excitation energies: 12 3.447262e-01 9.380551e+00 1.321726e+02 5.709542e-01 (5 -> 10)
	470	+ Excitation energies: 13 3.472158e-01 9.448300e+00 1.312249e+02 -4.826733e-01 (4 -> 7)
	471	+ Excitation energies: 14 3.617839e-01 9.844721e+00 1.259408e+02 6.475738e-01 (5 -> 12)
	472	+ Excitation energies: 15 3.643230e-01 9.913813e+00 1.250631e+02 8.032782e-01 (6 -> 13)
	473	+ Excitation energies: 16 3.679814e-01 1.001336e+01 1.238197e+02 8.140774e-01 (4 -> 7)
	474	+ Excitation energies: 17 3.757865e-01 1.022575e+01 1.212480e+02 7.784503e-01 (4 -> 8)
	475	+ Excitation energies: 18 3.784485e-01 1.029819e+01 1.203951e+02 8.945204e-01 (4 -> 10)
	476	+ Excitation energies: 19 3.823106e-01 1.040328e+01 1.191789e+02 -7.314736e-01 (4 -> 12)
	477	+ Excitation energies: 20 3.928222e-01 1.068932e+01 1.159898e+02 -7.013124e-01 (4 -> 9)
	478	+ Excitation energies: 21 4.089585e-01 1.112842e+01 1.114132e+02 8.027076e-01 (4 -> 13)
	479	+ Excitation energies: 22 4.275101e-01 1.163324e+01 1.065784e+02 7.182720e-01 (3 -> 9)
	480	+ Excitation energies: 23 4.326323e-01 1.177262e+01 1.053166e+02 7.218398e-01 (2 -> 9)
	481	+ Excitation energies: 24 4.607643e-01 1.253813e+01 9.888649e+01 9.191027e-01 (3 -> 7)
	482	+ Excitation energies: 25 4.644930e-01 1.263960e+01 9.809267e+01 7.505426e-01 (3 -> 8)
	483	+ Excitation energies: 26 4.662976e-01 1.268871e+01 9.771305e+01 7.811063e-01 (2 -> 7)
	484	+ Excitation energies: 27 4.715059e-01 1.283043e+01 9.663370e+01 8.794277e-01 (2 -> 8)
	485	+ Excitation energies: 28 4.831753e-01 1.314797e+01 9.429986e+01 8.568773e-01 (3 -> 10)
	486	+ Excitation energies: 29 4.870545e-01 1.325353e+01 9.354879e+01 6.562122e-01 (3 -> 12)
	487	+ Excitation energies: 30 4.898189e-01 1.332876e+01 9.302084e+01 7.119936e-01 (2 -> 10)
	488	+ Excitation energies: 31 4.946665e-01 1.346067e+01 9.210925e+01 5.871791e-01 (3 -> 11)
	489	+ Excitation energies: 32 4.949257e-01 1.346772e+01 9.206100e+01 6.735995e-01 (2 -> 12)
	490	+ Excitation energies: 33 5.002911e-01 1.361372e+01 9.107369e+01 5.510830e-01 (2 -> 11)
	491	+ Excitation energies: 34 5.062152e-01 1.377493e+01 9.000789e+01 9.110871e-01 (3 -> 13)
	492	+ Excitation energies: 35 5.094154e-01 1.386201e+01 8.944245e+01 7.971633e-01 (2 -> 13)
	493	+ Excitation energies: 36 7.535639e-01 2.050568e+01 6.046383e+01 9.839454e-01 (1 -> 7)
	494	+ Excitation energies: 37 7.563157e-01 2.058056e+01 6.024384e+01 9.756676e-01 (1 -> 8)
	495	+ Excitation energies: 38 7.648967e-01 2.081407e+01 5.956799e+01 8.708009e-01 (1 -> 9)
	496	+ Excitation energies: 39 7.832985e-01 2.131481e+01 5.816858e+01 9.180361e-01 (1 -> 10)
	497	+ Excitation energies: 40 7.868443e-01 2.141130e+01 5.790645e+01 -6.447598e-01 (1 -> 12)
	498	+ Excitation energies: 41 7.887782e-01 2.146392e+01 5.776448e+01 5.923024e-01 (1 -> 12)
	499	+ Excitation energies: 42 8.042292e-01 2.188436e+01 5.665470e+01 8.842711e-01 (1 -> 13)
	500	+ Excitation energies: 43 1.073248e+00 2.920481e+01 4.245370e+01 7.703843e-01 (0 -> 9)
	501	+ Excitation energies: 44 1.118286e+00 3.043035e+01 4.074393e+01 9.864491e-01 (0 -> 7)
	502	+ Excitation energies: 45 1.122710e+00 3.055074e+01 4.058337e+01 9.483466e-01 (0 -> 8)
	503	+ Excitation energies: 46 1.142691e+00 3.109446e+01 3.987373e+01 9.230426e-01 (0 -> 10)
	504	+ Excitation energies: 47 1.147479e+00 3.122476e+01 3.970734e+01 -7.913496e-01 (0 -> 12)
	505	+ Excitation energies: 48 1.151906e+00 3.134521e+01 3.955475e+01 6.449344e-01 (0 -> 11)
	506	+ Excitation energies: 49 1.165992e+00 3.172850e+01 3.907692e+01 9.140126e-01 (0 -> 13)
507	507
508	508	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
509	509	Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01

		@@ -661,7 +661,7 @@ geometry_end \|
661	661	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
662	662
663	663
664		- Elapsed time(omp) for the CIS = 0.033428[s].
	664	+ Elapsed time(omp) for the CIS = 0.033180[s].
665	665	******** DONE: AM1-CIS ********
666	666
667	667

		@@ -757,13 +757,13 @@ geometry_end \|
757	757	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02
758	758	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02
759	759
760		- Elapsed time(omp) for the SCF = 0.004561[s].
	760	+ Elapsed time(omp) for the SCF = 0.004506[s].
761	761	******** DONE: AM1-SCF ********
762	762
763	763
764	764	******** START: AM1-CIS ********
765	765	----------- START: Calculation of the CIS matrix -----------
766		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026871[s].
	766	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027465[s].
767	767	----------- DONE: Calculation of the CIS matrix -----------
768	768
769	769	====== START: Direct-CIS =====

		@@ -771,56 +771,56 @@ geometry_end \|
771	771	====== DONE: Direct-CIS =====
772	772
773	773
774		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
775		- Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7)
776		- Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11)
777		- Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11)
778		- Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12)
779		- Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13)
780		- Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8)
781		- Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9)
782		- Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9)
783		- Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11)
784		- Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13)
785		- Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8)
786		- Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10)
787		- Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7)
788		- Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12)
789		- Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13)
790		- Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7)
791		- Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8)
792		- Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10)
793		- Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12)
794		- Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9)
795		- Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13)
796		- Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9)
797		- Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9)
798		- Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7)
799		- Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8)
800		- Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7)
801		- Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8)
802		- Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10)
803		- Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12)
804		- Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10)
805		- Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11)
806		- Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12)
807		- Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11)
808		- Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13)
809		- Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13)
810		- Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7)
811		- Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8)
812		- Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9)
813		- Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10)
814		- Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12)
815		- Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12)
816		- Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13)
817		- Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9)
818		- Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7)
819		- Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8)
820		- Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10)
821		- Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12)
822		- Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11)
823		- Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13)
	774	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	775	+ Excitation energies: 1 2.909139e-01 7.916233e+00 1.566215e+02 7.073926e-01 (6 -> 7)
	776	+ Excitation energies: 2 3.076012e-01 8.370323e+00 1.481248e+02 6.075900e-01 (6 -> 11)
	777	+ Excitation energies: 3 3.114583e-01 8.475279e+00 1.462904e+02 5.189233e-01 (5 -> 11)
	778	+ Excitation energies: 4 3.126429e-01 8.507514e+00 1.457361e+02 6.433303e-01 (6 -> 12)
	779	+ Excitation energies: 5 3.178889e-01 8.650267e+00 1.433311e+02 5.944343e-01 (5 -> 13)
	780	+ Excitation energies: 6 3.183233e-01 8.662088e+00 1.431355e+02 7.450706e-01 (6 -> 8)
	781	+ Excitation energies: 7 3.240241e-01 8.817215e+00 1.406172e+02 6.166590e-01 (6 -> 9)
	782	+ Excitation energies: 8 3.258179e-01 8.866027e+00 1.398430e+02 7.447055e-01 (5 -> 9)
	783	+ Excitation energies: 9 3.279815e-01 8.924901e+00 1.389205e+02 5.169671e-01 (4 -> 11)
	784	+ Excitation energies: 10 3.316346e-01 9.024308e+00 1.373903e+02 5.459273e-01 (5 -> 13)
	785	+ Excitation energies: 11 3.426727e-01 9.324672e+00 1.329647e+02 -4.964447e-01 (5 -> 8)
	786	+ Excitation energies: 12 3.447128e-01 9.380187e+00 1.321778e+02 5.708286e-01 (5 -> 10)
	787	+ Excitation energies: 13 3.471992e-01 9.447847e+00 1.312312e+02 -4.824037e-01 (4 -> 7)
	788	+ Excitation energies: 14 3.617709e-01 9.844365e+00 1.259454e+02 6.477578e-01 (5 -> 12)
	789	+ Excitation energies: 15 3.643072e-01 9.913383e+00 1.250685e+02 8.032561e-01 (6 -> 13)
	790	+ Excitation energies: 16 3.679770e-01 1.001324e+01 1.238212e+02 8.142453e-01 (4 -> 7)
	791	+ Excitation energies: 17 3.757796e-01 1.022557e+01 1.212502e+02 7.786647e-01 (4 -> 8)
	792	+ Excitation energies: 18 3.784483e-01 1.029818e+01 1.203952e+02 8.944731e-01 (4 -> 10)
	793	+ Excitation energies: 19 3.823093e-01 1.040325e+01 1.191793e+02 -7.316932e-01 (4 -> 12)
	794	+ Excitation energies: 20 3.928183e-01 1.068922e+01 1.159909e+02 -7.017550e-01 (4 -> 9)
	795	+ Excitation energies: 21 4.089533e-01 1.112827e+01 1.114146e+02 8.026841e-01 (4 -> 13)
	796	+ Excitation energies: 22 4.275086e-01 1.163319e+01 1.065788e+02 7.180880e-01 (3 -> 9)
	797	+ Excitation energies: 23 4.326297e-01 1.177255e+01 1.053172e+02 7.216475e-01 (2 -> 9)
	798	+ Excitation energies: 24 4.607491e-01 1.253772e+01 9.888974e+01 9.191178e-01 (3 -> 7)
	799	+ Excitation energies: 25 4.644756e-01 1.263913e+01 9.809635e+01 7.506641e-01 (3 -> 8)
	800	+ Excitation energies: 26 4.662804e-01 1.268824e+01 9.771666e+01 7.811443e-01 (2 -> 7)
	801	+ Excitation energies: 27 4.714874e-01 1.282993e+01 9.663749e+01 8.795429e-01 (2 -> 8)
	802	+ Excitation energies: 28 4.831632e-01 1.314765e+01 9.430221e+01 8.567925e-01 (3 -> 10)
	803	+ Excitation energies: 29 4.870405e-01 1.325315e+01 9.355148e+01 6.563575e-01 (3 -> 12)
	804	+ Excitation energies: 30 4.898048e-01 1.332837e+01 9.302350e+01 7.118572e-01 (2 -> 10)
	805	+ Excitation energies: 31 4.946482e-01 1.346017e+01 9.211265e+01 5.872656e-01 (3 -> 11)
	806	+ Excitation energies: 32 4.949104e-01 1.346731e+01 9.206386e+01 6.738796e-01 (2 -> 12)
	807	+ Excitation energies: 33 5.002712e-01 1.361318e+01 9.107732e+01 5.510485e-01 (2 -> 11)
	808	+ Excitation energies: 34 5.061973e-01 1.377444e+01 9.001107e+01 9.110673e-01 (3 -> 13)
	809	+ Excitation energies: 35 5.093968e-01 1.386150e+01 8.944570e+01 7.970821e-01 (2 -> 13)
	810	+ Excitation energies: 36 7.535353e-01 2.050490e+01 6.046612e+01 9.839468e-01 (1 -> 7)
	811	+ Excitation energies: 37 7.562870e-01 2.057978e+01 6.024613e+01 9.756861e-01 (1 -> 8)
	812	+ Excitation energies: 38 7.648807e-01 2.081363e+01 5.956924e+01 8.705312e-01 (1 -> 9)
	813	+ Excitation energies: 39 7.832738e-01 2.131414e+01 5.817041e+01 9.179494e-01 (1 -> 10)
	814	+ Excitation energies: 40 7.868189e-01 2.141060e+01 5.790832e+01 -6.448150e-01 (1 -> 12)
	815	+ Excitation energies: 41 7.887483e-01 2.146311e+01 5.776667e+01 5.921635e-01 (1 -> 12)
	816	+ Excitation energies: 42 8.042010e-01 2.188360e+01 5.665668e+01 8.842294e-01 (1 -> 13)
	817	+ Excitation energies: 43 1.073230e+00 2.920430e+01 4.245443e+01 7.702083e-01 (0 -> 9)
	818	+ Excitation energies: 44 1.118257e+00 3.042956e+01 4.074499e+01 9.864592e-01 (0 -> 7)
	819	+ Excitation energies: 45 1.122680e+00 3.054991e+01 4.058447e+01 9.484663e-01 (0 -> 8)
	820	+ Excitation energies: 46 1.142665e+00 3.109375e+01 3.987464e+01 9.229475e-01 (0 -> 10)
	821	+ Excitation energies: 47 1.147452e+00 3.122401e+01 3.970829e+01 -7.915913e-01 (0 -> 12)
	822	+ Excitation energies: 48 1.151875e+00 3.134436e+01 3.955583e+01 6.448906e-01 (0 -> 11)
	823	+ Excitation energies: 49 1.165961e+00 3.172767e+01 3.907794e+01 9.139642e-01 (0 -> 13)
824	824
825	825	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
826	826	Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01

		@@ -978,7 +978,7 @@ geometry_end \|
978	978	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
979	979
980	980
981		- Elapsed time(omp) for the CIS = 0.033309[s].
	981	+ Elapsed time(omp) for the CIS = 0.033738[s].
982	982	******** DONE: AM1-CIS ********
983	983
984	984

		@@ -1074,13 +1074,13 @@ geometry_end \|
1074	1074	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02
1075	1075	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02
1076	1076
1077		- Elapsed time(omp) for the SCF = 0.004442[s].
	1077	+ Elapsed time(omp) for the SCF = 0.004437[s].
1078	1078	******** DONE: AM1-SCF ********
1079	1079
1080	1080
1081	1081	******** START: AM1-CIS ********
1082	1082	----------- START: Calculation of the CIS matrix -----------
1083		- Elapsed time(omp) for the calc. of the CIS matrix = 0.029010[s].
	1083	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027189[s].
1084	1084	----------- DONE: Calculation of the CIS matrix -----------
1085	1085
1086	1086	====== START: Direct-CIS =====

		@@ -1088,56 +1088,56 @@ geometry_end \|
1088	1088	====== DONE: Direct-CIS =====
1089	1089
1090	1090
1091		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1092		- Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7)
1093		- Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11)
1094		- Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11)
1095		- Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12)
1096		- Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13)
1097		- Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8)
1098		- Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9)
1099		- Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9)
1100		- Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11)
1101		- Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13)
1102		- Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8)
1103		- Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10)
1104		- Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7)
1105		- Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12)
1106		- Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13)
1107		- Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7)
1108		- Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8)
1109		- Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10)
1110		- Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12)
1111		- Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9)
1112		- Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13)
1113		- Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9)
1114		- Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9)
1115		- Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7)
1116		- Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8)
1117		- Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7)
1118		- Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8)
1119		- Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10)
1120		- Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12)
1121		- Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10)
1122		- Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11)
1123		- Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12)
1124		- Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11)
1125		- Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13)
1126		- Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13)
1127		- Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7)
1128		- Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8)
1129		- Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9)
1130		- Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10)
1131		- Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12)
1132		- Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12)
1133		- Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13)
1134		- Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9)
1135		- Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7)
1136		- Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8)
1137		- Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10)
1138		- Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12)
1139		- Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11)
1140		- Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13)
	1091	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1092	+ Excitation energies: 1 2.908957e-01 7.915739e+00 1.566312e+02 7.073918e-01 (6 -> 7)
	1093	+ Excitation energies: 2 3.075892e-01 8.369995e+00 1.481306e+02 6.078897e-01 (6 -> 11)
	1094	+ Excitation energies: 3 3.114443e-01 8.474897e+00 1.462970e+02 5.191121e-01 (5 -> 11)
	1095	+ Excitation energies: 4 3.126274e-01 8.507092e+00 1.457433e+02 6.436070e-01 (6 -> 12)
	1096	+ Excitation energies: 5 3.178710e-01 8.649778e+00 1.433392e+02 5.948054e-01 (5 -> 13)
	1097	+ Excitation energies: 6 3.183084e-01 8.661682e+00 1.431422e+02 7.451121e-01 (6 -> 8)
	1098	+ Excitation energies: 7 3.240029e-01 8.816637e+00 1.406264e+02 6.177533e-01 (6 -> 9)
	1099	+ Excitation energies: 8 3.258100e-01 8.865812e+00 1.398464e+02 7.473857e-01 (5 -> 9)
	1100	+ Excitation energies: 9 3.279863e-01 8.925034e+00 1.389185e+02 5.189882e-01 (4 -> 11)
	1101	+ Excitation energies: 10 3.316243e-01 9.024030e+00 1.373945e+02 5.457300e-01 (5 -> 13)
	1102	+ Excitation energies: 11 3.426513e-01 9.324091e+00 1.329730e+02 -4.963833e-01 (5 -> 8)
	1103	+ Excitation energies: 12 3.446905e-01 9.379582e+00 1.321863e+02 5.706248e-01 (5 -> 10)
	1104	+ Excitation energies: 13 3.471716e-01 9.447095e+00 1.312416e+02 -4.819567e-01 (4 -> 7)
	1105	+ Excitation energies: 14 3.617492e-01 9.843775e+00 1.259529e+02 6.480616e-01 (5 -> 12)
	1106	+ Excitation energies: 15 3.642810e-01 9.912669e+00 1.250775e+02 8.032183e-01 (6 -> 13)
	1107	+ Excitation energies: 16 3.679697e-01 1.001304e+01 1.238237e+02 8.145238e-01 (4 -> 7)
	1108	+ Excitation energies: 17 3.757682e-01 1.022526e+01 1.212539e+02 7.790193e-01 (4 -> 8)
	1109	+ Excitation energies: 18 3.784480e-01 1.029818e+01 1.203953e+02 8.943960e-01 (4 -> 10)
	1110	+ Excitation energies: 19 3.823073e-01 1.040319e+01 1.191800e+02 -7.320612e-01 (4 -> 12)
	1111	+ Excitation energies: 20 3.928118e-01 1.068904e+01 1.159928e+02 -7.024904e-01 (4 -> 9)
	1112	+ Excitation energies: 21 4.089445e-01 1.112804e+01 1.114170e+02 8.026463e-01 (4 -> 13)
	1113	+ Excitation energies: 22 4.275059e-01 1.163312e+01 1.065795e+02 7.177800e-01 (3 -> 9)
	1114	+ Excitation energies: 23 4.326252e-01 1.177243e+01 1.053183e+02 7.213255e-01 (2 -> 9)
	1115	+ Excitation energies: 24 4.607239e-01 1.253704e+01 9.889514e+01 9.191427e-01 (3 -> 7)
	1116	+ Excitation energies: 25 4.644466e-01 1.263834e+01 9.810248e+01 7.508677e-01 (3 -> 8)
	1117	+ Excitation energies: 26 4.662517e-01 1.268746e+01 9.772267e+01 7.812099e-01 (2 -> 7)
	1118	+ Excitation energies: 27 4.714566e-01 1.282909e+01 9.664380e+01 8.797335e-01 (2 -> 8)
	1119	+ Excitation energies: 28 4.831431e-01 1.314710e+01 9.430613e+01 8.566533e-01 (3 -> 10)
	1120	+ Excitation energies: 29 4.870171e-01 1.325252e+01 9.355597e+01 6.566026e-01 (3 -> 12)
	1121	+ Excitation energies: 30 4.897815e-01 1.332774e+01 9.302793e+01 7.116340e-01 (2 -> 10)
	1122	+ Excitation energies: 31 4.946178e-01 1.345934e+01 9.211832e+01 5.874038e-01 (3 -> 11)
	1123	+ Excitation energies: 32 4.948849e-01 1.346661e+01 9.206860e+01 6.743456e-01 (2 -> 12)
	1124	+ Excitation energies: 33 5.002380e-01 1.361228e+01 9.108337e+01 5.509949e-01 (2 -> 11)
	1125	+ Excitation energies: 34 5.061674e-01 1.377363e+01 9.001638e+01 9.110347e-01 (3 -> 13)
	1126	+ Excitation energies: 35 5.093660e-01 1.386066e+01 8.945113e+01 7.969483e-01 (2 -> 13)
	1127	+ Excitation energies: 36 7.534877e-01 2.050361e+01 6.046994e+01 9.839492e-01 (1 -> 7)
	1128	+ Excitation energies: 37 7.562392e-01 2.057848e+01 6.024993e+01 9.757169e-01 (1 -> 8)
	1129	+ Excitation energies: 38 7.648540e-01 2.081290e+01 5.957132e+01 8.700821e-01 (1 -> 9)
	1130	+ Excitation energies: 39 7.832327e-01 2.131302e+01 5.817346e+01 9.178070e-01 (1 -> 10)
	1131	+ Excitation energies: 40 7.867764e-01 2.140945e+01 5.791144e+01 -6.449153e-01 (1 -> 12)
	1132	+ Excitation energies: 41 7.886985e-01 2.146175e+01 5.777031e+01 5.919259e-01 (1 -> 12)
	1133	+ Excitation energies: 42 8.041540e-01 2.188232e+01 5.665999e+01 8.841613e-01 (1 -> 13)
	1134	+ Excitation energies: 43 1.073199e+00 2.920347e+01 4.245565e+01 7.699134e-01 (0 -> 9)
	1135	+ Excitation energies: 44 1.118208e+00 3.042824e+01 4.074675e+01 9.864759e-01 (0 -> 7)
	1136	+ Excitation energies: 45 1.122629e+00 3.054853e+01 4.058631e+01 9.486642e-01 (0 -> 8)
	1137	+ Excitation energies: 46 1.142621e+00 3.109256e+01 3.987616e+01 9.227916e-01 (0 -> 10)
	1138	+ Excitation energies: 47 1.147407e+00 3.122277e+01 3.970986e+01 -7.919972e-01 (0 -> 12)
	1139	+ Excitation energies: 48 1.151822e+00 3.134293e+01 3.955763e+01 6.448211e-01 (0 -> 11)
	1140	+ Excitation energies: 49 1.165910e+00 3.172628e+01 3.907965e+01 9.138845e-01 (0 -> 13)
1141	1141
1142	1142	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1143	1143	Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01

		@@ -1295,7 +1295,7 @@ geometry_end \|
1295	1295	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
1296	1296
1297	1297
1298		- Elapsed time(omp) for the CIS = 0.035411[s].
	1298	+ Elapsed time(omp) for the CIS = 0.033520[s].
1299	1299	******** DONE: AM1-CIS ********
1300	1300
1301	1301

		@@ -1392,13 +1392,13 @@ geometry_end \|
1392	1392	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02
1393	1393	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02
1394	1394
1395		- Elapsed time(omp) for the SCF = 0.004793[s].
	1395	+ Elapsed time(omp) for the SCF = 0.004735[s].
1396	1396	******** DONE: AM1-SCF ********
1397	1397
1398	1398
1399	1399	******** START: AM1-CIS ********
1400	1400	----------- START: Calculation of the CIS matrix -----------
1401		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026858[s].
	1401	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026957[s].
1402	1402	----------- DONE: Calculation of the CIS matrix -----------
1403	1403
1404	1404	====== START: Direct-CIS =====

		@@ -1406,56 +1406,56 @@ geometry_end \|
1406	1406	====== DONE: Direct-CIS =====
1407	1407
1408	1408
1409		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1410		- Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7)
1411		- Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11)
1412		- Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11)
1413		- Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12)
1414		- Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13)
1415		- Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8)
1416		- Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9)
1417		- Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9)
1418		- Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11)
1419		- Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13)
1420		- Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8)
1421		- Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10)
1422		- Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7)
1423		- Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12)
1424		- Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13)
1425		- Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7)
1426		- Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8)
1427		- Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10)
1428		- Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12)
1429		- Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9)
1430		- Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13)
1431		- Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9)
1432		- Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9)
1433		- Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7)
1434		- Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8)
1435		- Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7)
1436		- Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8)
1437		- Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10)
1438		- Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12)
1439		- Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10)
1440		- Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11)
1441		- Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12)
1442		- Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11)
1443		- Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13)
1444		- Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13)
1445		- Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7)
1446		- Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8)
1447		- Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9)
1448		- Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10)
1449		- Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12)
1450		- Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12)
1451		- Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13)
1452		- Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9)
1453		- Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7)
1454		- Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8)
1455		- Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10)
1456		- Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12)
1457		- Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11)
1458		- Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13)
	1409	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1410	+ Excitation energies: 1 2.908702e-01 7.915043e+00 1.566450e+02 7.073907e-01 (6 -> 7)
	1411	+ Excitation energies: 2 3.075722e-01 8.369531e+00 1.481388e+02 6.083023e-01 (6 -> 11)
	1412	+ Excitation energies: 3 3.114245e-01 8.474359e+00 1.463063e+02 5.193729e-01 (5 -> 11)
	1413	+ Excitation energies: 4 3.126056e-01 8.506500e+00 1.457535e+02 6.439963e-01 (6 -> 12)
	1414	+ Excitation energies: 5 3.178457e-01 8.649092e+00 1.433505e+02 5.953217e-01 (5 -> 13)
	1415	+ Excitation energies: 6 3.182875e-01 8.661112e+00 1.431516e+02 7.451706e-01 (6 -> 8)
	1416	+ Excitation energies: 7 3.239730e-01 8.815826e+00 1.406394e+02 6.192891e-01 (6 -> 9)
	1417	+ Excitation energies: 8 3.257989e-01 8.865511e+00 1.398512e+02 7.510746e-01 (5 -> 9)
	1418	+ Excitation energies: 9 3.279934e-01 8.925227e+00 1.389155e+02 5.217862e-01 (4 -> 11)
	1419	+ Excitation energies: 10 3.316100e-01 9.023640e+00 1.374004e+02 5.454561e-01 (5 -> 13)
	1420	+ Excitation energies: 11 3.426212e-01 9.323272e+00 1.329847e+02 -4.962971e-01 (5 -> 8)
	1421	+ Excitation energies: 12 3.446593e-01 9.378732e+00 1.321983e+02 5.703317e-01 (5 -> 10)
	1422	+ Excitation energies: 13 3.471327e-01 9.446036e+00 1.312563e+02 -4.813267e-01 (4 -> 7)
	1423	+ Excitation energies: 14 3.617187e-01 9.842946e+00 1.259635e+02 6.484912e-01 (5 -> 12)
	1424	+ Excitation energies: 15 3.642442e-01 9.911667e+00 1.250902e+02 8.031659e-01 (6 -> 13)
	1425	+ Excitation energies: 16 3.679595e-01 1.001277e+01 1.238271e+02 8.149150e-01 (4 -> 7)
	1426	+ Excitation energies: 17 3.757523e-01 1.022482e+01 1.212590e+02 7.795173e-01 (4 -> 8)
	1427	+ Excitation energies: 18 3.784478e-01 1.029817e+01 1.203954e+02 8.942784e-01 (4 -> 10)
	1428	+ Excitation energies: 19 3.823045e-01 1.040312e+01 1.191808e+02 -7.325780e-01 (4 -> 12)
	1429	+ Excitation energies: 20 3.928029e-01 1.068880e+01 1.159955e+02 -7.035224e-01 (4 -> 9)
	1430	+ Excitation energies: 21 4.089323e-01 1.112770e+01 1.114203e+02 8.025914e-01 (4 -> 13)
	1431	+ Excitation energies: 22 4.275023e-01 1.163302e+01 1.065804e+02 7.173448e-01 (3 -> 9)
	1432	+ Excitation energies: 23 4.326191e-01 1.177226e+01 1.053198e+02 7.208710e-01 (2 -> 9)
	1433	+ Excitation energies: 24 4.606885e-01 1.253607e+01 9.890275e+01 9.191776e-01 (3 -> 7)
	1434	+ Excitation energies: 25 4.644058e-01 1.263723e+01 9.811109e+01 7.511534e-01 (3 -> 8)
	1435	+ Excitation energies: 26 4.662114e-01 1.268636e+01 9.773112e+01 7.813020e-01 (2 -> 7)
	1436	+ Excitation energies: 27 4.714134e-01 1.282791e+01 9.665267e+01 8.800006e-01 (2 -> 8)
	1437	+ Excitation energies: 28 4.831151e-01 1.314634e+01 9.431161e+01 8.564512e-01 (3 -> 10)
	1438	+ Excitation energies: 29 4.869844e-01 1.325163e+01 9.356226e+01 6.569486e-01 (3 -> 12)
	1439	+ Excitation energies: 30 4.897489e-01 1.332685e+01 9.303413e+01 7.113149e-01 (2 -> 10)
	1440	+ Excitation energies: 31 4.945751e-01 1.345818e+01 9.212627e+01 5.875754e-01 (3 -> 11)
	1441	+ Excitation energies: 32 4.948491e-01 1.346564e+01 9.207525e+01 6.749902e-01 (2 -> 12)
	1442	+ Excitation energies: 33 5.001914e-01 1.361101e+01 9.109184e+01 5.509139e-01 (2 -> 11)
	1443	+ Excitation energies: 34 5.061256e-01 1.377249e+01 9.002382e+01 9.109881e-01 (3 -> 13)
	1444	+ Excitation energies: 35 5.093227e-01 1.385949e+01 8.945872e+01 7.967578e-01 (2 -> 13)
	1445	+ Excitation energies: 36 7.534210e-01 2.050179e+01 6.047530e+01 9.839525e-01 (1 -> 7)
	1446	+ Excitation energies: 37 7.561722e-01 2.057666e+01 6.025527e+01 9.757601e-01 (1 -> 8)
	1447	+ Excitation energies: 38 7.648167e-01 2.081189e+01 5.957422e+01 8.694472e-01 (1 -> 9)
	1448	+ Excitation energies: 39 7.831753e-01 2.131146e+01 5.817773e+01 9.175991e-01 (1 -> 10)
	1449	+ Excitation energies: 40 7.867171e-01 2.140783e+01 5.791581e+01 -6.450461e-01 (1 -> 12)
	1450	+ Excitation energies: 41 7.886289e-01 2.145986e+01 5.777542e+01 5.916002e-01 (1 -> 12)
	1451	+ Excitation energies: 42 8.040884e-01 2.188053e+01 5.666462e+01 8.840635e-01 (1 -> 13)
	1452	+ Excitation energies: 43 1.073156e+00 2.920230e+01 4.245734e+01 7.694967e-01 (0 -> 9)
	1453	+ Excitation energies: 44 1.118141e+00 3.042641e+01 4.074921e+01 9.864994e-01 (0 -> 7)
	1454	+ Excitation energies: 45 1.122558e+00 3.054660e+01 4.058887e+01 9.489415e-01 (0 -> 8)
	1455	+ Excitation energies: 46 1.142561e+00 3.109091e+01 3.987829e+01 9.225644e-01 (0 -> 10)
	1456	+ Excitation energies: 47 1.147343e+00 3.122105e+01 3.971206e+01 -7.925679e-01 (0 -> 12)
	1457	+ Excitation energies: 48 1.151749e+00 3.134093e+01 3.956015e+01 6.447176e-01 (0 -> 11)
	1458	+ Excitation energies: 49 1.165839e+00 3.172435e+01 3.908203e+01 9.137710e-01 (0 -> 13)
1459	1459
1460	1460	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1461	1461	Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01

		@@ -1613,7 +1613,7 @@ geometry_end \|
1613	1613	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
1614	1614
1615	1615
1616		- Elapsed time(omp) for the CIS = 0.033180[s].
	1616	+ Elapsed time(omp) for the CIS = 0.033247[s].
1617	1617	******** DONE: AM1-CIS ********
1618	1618
1619	1619

		@@ -1710,13 +1710,13 @@ geometry_end \|
1710	1710	Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02
1711	1711	Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02
1712	1712
1713		- Elapsed time(omp) for the SCF = 0.004745[s].
	1713	+ Elapsed time(omp) for the SCF = 0.004677[s].
1714	1714	******** DONE: AM1-SCF ********
1715	1715
1716	1716
1717	1717	******** START: AM1-CIS ********
1718	1718	----------- START: Calculation of the CIS matrix -----------
1719		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026944[s].
	1719	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027088[s].
1720	1720	----------- DONE: Calculation of the CIS matrix -----------
1721	1721
1722	1722	====== START: Direct-CIS =====

		@@ -1724,56 +1724,56 @@ geometry_end \|
1724	1724	====== DONE: Direct-CIS =====
1725	1725
1726	1726
1727		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1728		- Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7)
1729		- Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11)
1730		- Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11)
1731		- Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12)
1732		- Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13)
1733		- Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8)
1734		- Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9)
1735		- Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9)
1736		- Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11)
1737		- Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13)
1738		- Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8)
1739		- Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10)
1740		- Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7)
1741		- Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12)
1742		- Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13)
1743		- Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7)
1744		- Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8)
1745		- Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10)
1746		- Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12)
1747		- Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9)
1748		- Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13)
1749		- Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9)
1750		- Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9)
1751		- Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7)
1752		- Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8)
1753		- Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7)
1754		- Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8)
1755		- Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10)
1756		- Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12)
1757		- Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10)
1758		- Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11)
1759		- Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12)
1760		- Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11)
1761		- Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13)
1762		- Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13)
1763		- Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7)
1764		- Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8)
1765		- Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9)
1766		- Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10)
1767		- Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12)
1768		- Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12)
1769		- Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13)
1770		- Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9)
1771		- Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7)
1772		- Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8)
1773		- Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10)
1774		- Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12)
1775		- Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11)
1776		- Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13)
	1727	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1728	+ Excitation energies: 1 2.908375e-01 7.914153e+00 1.566626e+02 7.073890e-01 (6 -> 7)
	1729	+ Excitation energies: 2 3.075503e-01 8.368938e+00 1.481493e+02 6.088301e-01 (6 -> 11)
	1730	+ Excitation energies: 3 3.113991e-01 8.473668e+00 1.463182e+02 5.197035e-01 (5 -> 11)
	1731	+ Excitation energies: 4 3.125777e-01 8.505740e+00 1.457665e+02 6.444865e-01 (6 -> 12)
	1732	+ Excitation energies: 5 3.178134e-01 8.648211e+00 1.433651e+02 5.959760e-01 (5 -> 13)
	1733	+ Excitation energies: 6 3.182606e-01 8.660380e+00 1.431637e+02 7.452389e-01 (6 -> 8)
	1734	+ Excitation energies: 7 3.239348e-01 8.814786e+00 1.406559e+02 6.212364e-01 (6 -> 9)
	1735	+ Excitation energies: 8 3.257845e-01 8.865119e+00 1.398573e+02 7.556661e-01 (5 -> 9)
	1736	+ Excitation energies: 9 3.280027e-01 8.925478e+00 1.389116e+02 5.253076e-01 (4 -> 11)
	1737	+ Excitation energies: 10 3.315917e-01 9.023140e+00 1.374080e+02 5.451033e-01 (5 -> 13)
	1738	+ Excitation energies: 11 3.425827e-01 9.322223e+00 1.329996e+02 -4.961853e-01 (5 -> 8)
	1739	+ Excitation energies: 12 3.446193e-01 9.377642e+00 1.322136e+02 5.699626e-01 (5 -> 10)
	1740	+ Excitation energies: 13 3.470828e-01 9.444679e+00 1.312752e+02 -4.805236e-01 (4 -> 7)
	1741	+ Excitation energies: 14 3.616797e-01 9.841883e+00 1.259771e+02 6.490335e-01 (5 -> 12)
	1742	+ Excitation energies: 15 3.641969e-01 9.910382e+00 1.251064e+02 8.030976e-01 (6 -> 13)
	1743	+ Excitation energies: 16 3.679465e-01 1.001241e+01 1.238315e+02 8.154128e-01 (4 -> 7)
	1744	+ Excitation energies: 17 3.757319e-01 1.022427e+01 1.212656e+02 7.801479e-01 (4 -> 8)
	1745	+ Excitation energies: 18 3.784473e-01 1.029816e+01 1.203955e+02 8.941314e-01 (4 -> 10)
	1746	+ Excitation energies: 19 3.823009e-01 1.040302e+01 1.191819e+02 -7.332329e-01 (4 -> 12)
	1747	+ Excitation energies: 20 3.927913e-01 1.068848e+01 1.159989e+02 -7.048440e-01 (4 -> 9)
	1748	+ Excitation energies: 21 4.089166e-01 1.112728e+01 1.114246e+02 8.025219e-01 (4 -> 13)
	1749	+ Excitation energies: 22 4.274976e-01 1.163290e+01 1.065816e+02 7.167785e-01 (3 -> 9)
	1750	+ Excitation energies: 23 4.326111e-01 1.177204e+01 1.053218e+02 7.202800e-01 (2 -> 9)
	1751	+ Excitation energies: 24 4.606432e-01 1.253484e+01 9.891249e+01 9.192221e-01 (3 -> 7)
	1752	+ Excitation energies: 25 4.643536e-01 1.263580e+01 9.812213e+01 7.515164e-01 (3 -> 8)
	1753	+ Excitation energies: 26 4.661597e-01 1.268495e+01 9.774195e+01 7.814203e-01 (2 -> 7)
	1754	+ Excitation energies: 27 4.713580e-01 1.282641e+01 9.666403e+01 8.803389e-01 (2 -> 8)
	1755	+ Excitation energies: 28 4.830790e-01 1.314535e+01 9.431865e+01 8.561978e-01 (3 -> 10)
	1756	+ Excitation energies: 29 4.869424e-01 1.325048e+01 9.357033e+01 6.573842e-01 (3 -> 12)
	1757	+ Excitation energies: 30 4.897069e-01 1.332571e+01 9.304209e+01 7.109114e-01 (2 -> 10)
	1758	+ Excitation energies: 31 4.945204e-01 1.345669e+01 9.213646e+01 5.877607e-01 (3 -> 11)
	1759	+ Excitation energies: 32 4.948033e-01 1.346439e+01 9.208379e+01 6.757919e-01 (2 -> 12)
	1760	+ Excitation energies: 33 5.001317e-01 1.360939e+01 9.110272e+01 5.508034e-01 (2 -> 11)
	1761	+ Excitation energies: 34 5.060720e-01 1.377103e+01 9.003336e+01 9.109286e-01 (3 -> 13)
	1762	+ Excitation energies: 35 5.092672e-01 1.385798e+01 8.946847e+01 7.965147e-01 (2 -> 13)
	1763	+ Excitation energies: 36 7.533355e-01 2.049947e+01 6.048216e+01 9.839568e-01 (1 -> 7)
	1764	+ Excitation energies: 37 7.560862e-01 2.057432e+01 6.026213e+01 9.758149e-01 (1 -> 8)
	1765	+ Excitation energies: 38 7.647688e-01 2.081059e+01 5.957795e+01 8.686310e-01 (1 -> 9)
	1766	+ Excitation energies: 39 7.831015e-01 2.130945e+01 5.818321e+01 9.173392e-01 (1 -> 10)
	1767	+ Excitation energies: 40 7.866409e-01 2.140576e+01 5.792142e+01 -6.452024e-01 (1 -> 12)
	1768	+ Excitation energies: 41 7.885394e-01 2.145742e+01 5.778197e+01 5.911968e-01 (1 -> 12)
	1769	+ Excitation energies: 42 8.040041e-01 2.187824e+01 5.667056e+01 8.839392e-01 (1 -> 13)
	1770	+ Excitation energies: 43 1.073101e+00 2.920080e+01 4.245952e+01 7.689542e-01 (0 -> 9)
	1771	+ Excitation energies: 44 1.118054e+00 3.042405e+01 4.075237e+01 9.865292e-01 (0 -> 7)
	1772	+ Excitation energies: 45 1.122467e+00 3.054413e+01 4.059216e+01 9.492926e-01 (0 -> 8)
	1773	+ Excitation energies: 46 1.142483e+00 3.108878e+01 3.988101e+01 9.222801e-01 (0 -> 10)
	1774	+ Excitation energies: 47 1.147262e+00 3.121883e+01 3.971488e+01 -7.932912e-01 (0 -> 12)
	1775	+ Excitation energies: 48 1.151655e+00 3.133837e+01 3.956339e+01 6.445776e-01 (0 -> 11)
	1776	+ Excitation energies: 49 1.165748e+00 3.172186e+01 3.908510e+01 9.136263e-01 (0 -> 13)
1777	1777
1778	1778	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1779	1779	Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01

		@@ -1931,7 +1931,7 @@ geometry_end \|
1931	1931	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
1932	1932
1933	1933
1934		- Elapsed time(omp) for the CIS = 0.033283[s].
	1934	+ Elapsed time(omp) for the CIS = 0.033522[s].
1935	1935	******** DONE: AM1-CIS ********
1936	1936
1937	1937

		@@ -1979,9 +1979,9 @@ geometry_end \|
1979	1979
1980	1980
1981	1981	>>>>> The MolDS finished normally! <<<<<
1982		- >>>>> CPU time: 0.831688[s]. <<<<<
	1982	+ >>>>> CPU time: 0.826428[s]. <<<<<
1983	1983	>>>>> Elapsed time: 1[s]. <<<<<
1984		- >>>>> Elapsed time(OMP): 0.826963[s]. <<<<<
	1984	+ >>>>> Elapsed time(OMP): 0.823732[s]. <<<<<
1985	1985	>>>>> See you. <<<<<
1986	1986
1987	1987

--- a/test/c2h6_mndo_davidsonCIS_singlet.dat

+++ b/test/c2h6_mndo_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:56 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:33 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -124,13 +124,13 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
124	124	\| [a.u.] \| [Kcal/mol] \|
125	125	Heats of formation: -2.736798e-02 -1.717367e+01
126	126
127		- Elapsed time(omp) for the SCF = 0.015832[s].
	127	+ Elapsed time(omp) for the SCF = 0.010895[s].
128	128	******** DONE: MNDO-SCF ********
129	129
130	130
131	131	******** START: MNDO-CIS ********
132	132	----------- START: Calculation of the CIS matrix -----------
133		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027096[s].
	133	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027204[s].
134	134	----------- DONE: Calculation of the CIS matrix -----------
135	135
136	136	====== START: Davidson-CIS =====

		@@ -214,11 +214,11 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
214	214	====== DONE: Davidson-CIS =====
215	215
216	216
217		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
218		- Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
219		- Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
220		- Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10)
221		- Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8)
	217	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	218	+ Excitation energies: 1 3.011267e-01 8.194141e+00 1.513096e+02 6.653826e-01 (6 -> 7)
	219	+ Excitation energies: 2 3.326270e-01 9.051315e+00 1.369803e+02 5.822900e-01 (5 -> 7)
	220	+ Excitation energies: 3 3.369532e-01 9.169038e+00 1.352216e+02 -3.906344e-01 (6 -> 10)
	221	+ Excitation energies: 4 3.393677e-01 9.234738e+00 1.342596e+02 4.965738e-01 (6 -> 8)
222	222
223	223	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
224	224	Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01

		@@ -241,7 +241,7 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
241	241	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
242	242
243	243
244		- Elapsed time(omp) for the CIS = 0.129596[s].
	244	+ Elapsed time(omp) for the CIS = 0.126387[s].
245	245	******** DONE: MNDO-CIS ********
246	246
247	247

		@@ -251,9 +251,9 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
251	251
252	252
253	253	>>>>> The MolDS finished normally! <<<<<
254		- >>>>> CPU time: 0.148184[s]. <<<<<
255		- >>>>> Elapsed time: 0[s]. <<<<<
256		- >>>>> Elapsed time(OMP): 0.146856[s]. <<<<<
	254	+ >>>>> CPU time: 0.140313[s]. <<<<<
	255	+ >>>>> Elapsed time: 1[s]. <<<<<
	256	+ >>>>> Elapsed time(OMP): 0.138733[s]. <<<<<
257	257	>>>>> See you. <<<<<
258	258
259	259

--- a/test/c2h6_mndo_davidsonCIS_singlet_force.dat

+++ b/test/c2h6_mndo_davidsonCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:56 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:35 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -131,13 +131,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
131	131	\| [a.u.] \| [Kcal/mol] \|
132	132	Heats of formation: -2.736798e-02 -1.717367e+01
133	133
134		- Elapsed time(omp) for the SCF = 0.014998[s].
	134	+ Elapsed time(omp) for the SCF = 0.010699[s].
135	135	******** DONE: MNDO-SCF ********
136	136
137	137
138	138	******** START: MNDO-CIS ********
139	139	----------- START: Calculation of the CIS matrix -----------
140		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027120[s].
	140	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.028009[s].
141	141	----------- DONE: Calculation of the CIS matrix -----------
142	142
143	143	====== START: Davidson-CIS =====

		@@ -221,11 +221,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
221	221	====== DONE: Davidson-CIS =====
222	222
223	223
224		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
225		- Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
226		- Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
227		- Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10)
228		- Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8)
	224	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	225	+ Excitation energies: 1 3.011267e-01 8.194141e+00 1.513096e+02 6.653826e-01 (6 -> 7)
	226	+ Excitation energies: 2 3.326270e-01 9.051315e+00 1.369803e+02 5.822900e-01 (5 -> 7)
	227	+ Excitation energies: 3 3.369532e-01 9.169038e+00 1.352216e+02 -3.906344e-01 (6 -> 10)
	228	+ Excitation energies: 4 3.393677e-01 9.234738e+00 1.342596e+02 4.965738e-01 (6 -> 8)
229	229
230	230	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
231	231	Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01

		@@ -248,7 +248,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
248	248	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
249	249
250	250
251		- Elapsed time(omp) for the CIS = 0.125945[s].
	251	+ Elapsed time(omp) for the CIS = 0.126879[s].
252	252	******** DONE: MNDO-CIS ********
253	253
254	254

		@@ -345,13 +345,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
345	345	\| [a.u.] \| [Kcal/mol] \|
346	346	Heats of formation: -2.736965e-02 -1.717471e+01
347	347
348		- Elapsed time(omp) for the SCF = 0.004336[s].
	348	+ Elapsed time(omp) for the SCF = 0.004300[s].
349	349	******** DONE: MNDO-SCF ********
350	350
351	351
352	352	******** START: MNDO-CIS ********
353	353	----------- START: Calculation of the CIS matrix -----------
354		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027648[s].
	354	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027312[s].
355	355	----------- DONE: Calculation of the CIS matrix -----------
356	356
357	357	====== START: Davidson-CIS =====

		@@ -435,11 +435,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
435	435	====== DONE: Davidson-CIS =====
436	436
437	437
438		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
439		- Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7)
440		- Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7)
441		- Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10)
442		- Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8)
	438	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	439	+ Excitation energies: 1 3.011230e-01 8.194039e+00 1.513115e+02 6.653853e-01 (6 -> 7)
	440	+ Excitation energies: 2 3.326245e-01 9.051245e+00 1.369814e+02 5.823244e-01 (5 -> 7)
	441	+ Excitation energies: 3 3.369505e-01 9.168962e+00 1.352227e+02 -3.905373e-01 (6 -> 10)
	442	+ Excitation energies: 4 3.393641e-01 9.234642e+00 1.342610e+02 4.969419e-01 (6 -> 8)
443	443
444	444	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
445	445	Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01

		@@ -462,7 +462,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
462	462	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
463	463
464	464
465		- Elapsed time(omp) for the CIS = 0.125251[s].
	465	+ Elapsed time(omp) for the CIS = 0.124596[s].
466	466	******** DONE: MNDO-CIS ********
467	467
468	468

		@@ -561,13 +561,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
561	561	\| [a.u.] \| [Kcal/mol] \|
562	562	Heats of formation: -2.737462e-02 -1.717783e+01
563	563
564		- Elapsed time(omp) for the SCF = 0.004560[s].
	564	+ Elapsed time(omp) for the SCF = 0.004488[s].
565	565	******** DONE: MNDO-SCF ********
566	566
567	567
568	568	******** START: MNDO-CIS ********
569	569	----------- START: Calculation of the CIS matrix -----------
570		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026907[s].
	570	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027255[s].
571	571	----------- DONE: Calculation of the CIS matrix -----------
572	572
573	573	====== START: Davidson-CIS =====

		@@ -651,11 +651,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
651	651	====== DONE: Davidson-CIS =====
652	652
653	653
654		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
655		- Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7)
656		- Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7)
657		- Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10)
658		- Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8)
	654	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	655	+ Excitation energies: 1 3.011126e-01 8.193756e+00 1.513167e+02 6.653932e-01 (6 -> 7)
	656	+ Excitation energies: 2 3.326177e-01 9.051061e+00 1.369842e+02 5.824287e-01 (5 -> 7)
	657	+ Excitation energies: 3 3.369430e-01 9.168760e+00 1.352257e+02 -3.902240e-01 (6 -> 10)
	658	+ Excitation energies: 4 3.393543e-01 9.234374e+00 1.342649e+02 4.979675e-01 (6 -> 8)
659	659
660	660	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
661	661	Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01

		@@ -678,7 +678,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
678	678	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
679	679
680	680
681		- Elapsed time(omp) for the CIS = 0.124487[s].
	681	+ Elapsed time(omp) for the CIS = 0.124641[s].
682	682	******** DONE: MNDO-CIS ********
683	683
684	684

		@@ -777,13 +777,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
777	777	\| [a.u.] \| [Kcal/mol] \|
778	778	Heats of formation: -2.738286e-02 -1.718300e+01
779	779
780		- Elapsed time(omp) for the SCF = 0.004494[s].
	780	+ Elapsed time(omp) for the SCF = 0.004454[s].
781	781	******** DONE: MNDO-SCF ********
782	782
783	783
784	784	******** START: MNDO-CIS ********
785	785	----------- START: Calculation of the CIS matrix -----------
786		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026884[s].
	786	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027222[s].
787	787	----------- DONE: Calculation of the CIS matrix -----------
788	788
789	789	====== START: Davidson-CIS =====

		@@ -873,11 +873,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
873	873	====== DONE: Davidson-CIS =====
874	874
875	875
876		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
877		- Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7)
878		- Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7)
879		- Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10)
880		- Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8)
	876	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	877	+ Excitation energies: 1 3.010953e-01 8.193286e+00 1.513254e+02 6.654064e-01 (6 -> 7)
	878	+ Excitation energies: 2 3.326064e-01 9.050753e+00 1.369888e+02 5.826017e-01 (5 -> 7)
	879	+ Excitation energies: 3 3.369307e-01 9.168424e+00 1.352307e+02 -3.897017e-01 (6 -> 10)
	880	+ Excitation energies: 4 3.393379e-01 9.233928e+00 1.342714e+02 4.995664e-01 (6 -> 8)
881	881
882	882	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
883	883	Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01

		@@ -900,7 +900,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
900	900	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
901	901
902	902
903		- Elapsed time(omp) for the CIS = 0.145068[s].
	903	+ Elapsed time(omp) for the CIS = 0.144879[s].
904	904	******** DONE: MNDO-CIS ********
905	905
906	906

		@@ -1000,13 +1000,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1000	1000	\| [a.u.] \| [Kcal/mol] \|
1001	1001	Heats of formation: -2.739430e-02 -1.719018e+01
1002	1002
1003		- Elapsed time(omp) for the SCF = 0.004876[s].
	1003	+ Elapsed time(omp) for the SCF = 0.004652[s].
1004	1004	******** DONE: MNDO-SCF ********
1005	1005
1006	1006
1007	1007	******** START: MNDO-CIS ********
1008	1008	----------- START: Calculation of the CIS matrix -----------
1009		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027862[s].
	1009	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027156[s].
1010	1010	----------- DONE: Calculation of the CIS matrix -----------
1011	1011
1012	1012	====== START: Davidson-CIS =====

		@@ -1096,11 +1096,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1096	1096	====== DONE: Davidson-CIS =====
1097	1097
1098	1098
1099		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1100		- Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7)
1101		- Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7)
1102		- Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10)
1103		- Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8)
	1099	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1100	+ Excitation energies: 1 3.010710e-01 8.192625e+00 1.513376e+02 6.654249e-01 (6 -> 7)
	1101	+ Excitation energies: 2 3.325904e-01 9.050319e+00 1.369954e+02 5.828459e-01 (5 -> 7)
	1102	+ Excitation energies: 3 3.369133e-01 9.167951e+00 1.352376e+02 -3.889665e-01 (6 -> 10)
	1103	+ Excitation energies: 4 3.393148e-01 9.233299e+00 1.342805e+02 -5.015957e-01 (6 -> 8)
1104	1104
1105	1105	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1106	1106	Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01

		@@ -1123,7 +1123,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1123	1123	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
1124	1124
1125	1125
1126		- Elapsed time(omp) for the CIS = 0.146349[s].
	1126	+ Elapsed time(omp) for the CIS = 0.144904[s].
1127	1127	******** DONE: MNDO-CIS ********
1128	1128
1129	1129

		@@ -1223,13 +1223,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1223	1223	\| [a.u.] \| [Kcal/mol] \|
1224	1224	Heats of formation: -2.740883e-02 -1.719930e+01
1225	1225
1226		- Elapsed time(omp) for the SCF = 0.004775[s].
	1226	+ Elapsed time(omp) for the SCF = 0.004712[s].
1227	1227	******** DONE: MNDO-SCF ********
1228	1228
1229	1229
1230	1230	******** START: MNDO-CIS ********
1231	1231	----------- START: Calculation of the CIS matrix -----------
1232		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026866[s].
	1232	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027219[s].
1233	1233	----------- DONE: Calculation of the CIS matrix -----------
1234	1234
1235	1235	====== START: Davidson-CIS =====

		@@ -1319,11 +1319,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1319	1319	====== DONE: Davidson-CIS =====
1320	1320
1321	1321
1322		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1323		- Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7)
1324		- Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7)
1325		- Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10)
1326		- Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8)
	1322	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1323	+ Excitation energies: 1 3.010399e-01 8.191777e+00 1.513532e+02 6.654482e-01 (6 -> 7)
	1324	+ Excitation energies: 2 3.325698e-01 9.049758e+00 1.370039e+02 5.831586e-01 (5 -> 7)
	1325	+ Excitation energies: 3 3.368910e-01 9.167345e+00 1.352466e+02 -3.880238e-01 (6 -> 10)
	1326	+ Excitation energies: 4 3.392850e-01 9.232489e+00 1.342923e+02 -5.038765e-01 (6 -> 8)
1327	1327
1328	1328	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1329	1329	Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02

		@@ -1346,7 +1346,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1346	1346	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
1347	1347
1348	1348
1349		- Elapsed time(omp) for the CIS = 0.144641[s].
	1349	+ Elapsed time(omp) for the CIS = 0.144651[s].
1350	1350	******** DONE: MNDO-CIS ********
1351	1351
1352	1352

		@@ -1394,9 +1394,9 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1394	1394
1395	1395
1396	1396	>>>>> The MolDS finished normally! <<<<<
1397		- >>>>> CPU time: 1.44464[s]. <<<<<
	1397	+ >>>>> CPU time: 1.4325[s]. <<<<<
1398	1398	>>>>> Elapsed time: 2[s]. <<<<<
1399		- >>>>> Elapsed time(OMP): 1.4401[s]. <<<<<
	1399	+ >>>>> Elapsed time(OMP): 1.42773[s]. <<<<<
1400	1400	>>>>> See you. <<<<<
1401	1401
1402	1402

--- a/test/c2h6_mndo_directCIS_singlet.dat

+++ b/test/c2h6_mndo_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:58 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:37 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -121,13 +121,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
121	121	\| [a.u.] \| [Kcal/mol] \|
122	122	Heats of formation: -2.736798e-02 -1.717367e+01
123	123
124		- Elapsed time(omp) for the SCF = 0.016044[s].
	124	+ Elapsed time(omp) for the SCF = 0.010863[s].
125	125	******** DONE: MNDO-SCF ********
126	126
127	127
128	128	******** START: MNDO-CIS ********
129	129	----------- START: Calculation of the CIS matrix -----------
130		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027229[s].
	130	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027178[s].
131	131	----------- DONE: Calculation of the CIS matrix -----------
132	132
133	133	====== START: Direct-CIS =====

		@@ -135,56 +135,56 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
135	135	====== DONE: Direct-CIS =====
136	136
137	137
138		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
139		- Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
140		- Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
141		- Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10)
142		- Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8)
143		- Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9)
144		- Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10)
145		- Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9)
146		- Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7)
147		- Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9)
148		- Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11)
149		- Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7)
150		- Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9)
151		- Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11)
152		- Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10)
153		- Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11)
154		- Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12)
155		- Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12)
156		- Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13)
157		- Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13)
158		- Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13)
159		- Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12)
160		- Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9)
161		- Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9)
162		- Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7)
163		- Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8)
164		- Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7)
165		- Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8)
166		- Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10)
167		- Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11)
168		- Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10)
169		- Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11)
170		- Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13)
171		- Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13)
172		- Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12)
173		- Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12)
174		- Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7)
175		- Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8)
176		- Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9)
177		- Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10)
178		- Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11)
179		- Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13)
180		- Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12)
181		- Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9)
182		- Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7)
183		- Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8)
184		- Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10)
185		- Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11)
186		- Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13)
187		- Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12)
	138	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	139	+ Excitation energies: 1 3.011267e-01 8.194141e+00 1.513096e+02 6.653826e-01 (6 -> 7)
	140	+ Excitation energies: 2 3.326270e-01 9.051315e+00 1.369803e+02 5.822900e-01 (5 -> 7)
	141	+ Excitation energies: 3 3.369532e-01 9.169038e+00 1.352216e+02 3.906342e-01 (6 -> 10)
	142	+ Excitation energies: 4 3.393677e-01 9.234738e+00 1.342596e+02 4.965736e-01 (6 -> 8)
	143	+ Excitation energies: 5 3.395975e-01 9.240993e+00 1.341687e+02 3.882422e-01 (6 -> 9)
	144	+ Excitation energies: 6 3.412425e-01 9.285754e+00 1.335220e+02 -5.484816e-01 (6 -> 10)
	145	+ Excitation energies: 7 3.418933e-01 9.303464e+00 1.332678e+02 5.579557e-01 (5 -> 9)
	146	+ Excitation energies: 8 3.423549e-01 9.316026e+00 1.330881e+02 5.991176e-01 (5 -> 7)
	147	+ Excitation energies: 9 3.479466e-01 9.468185e+00 1.309493e+02 5.711426e-01 (4 -> 9)
	148	+ Excitation energies: 10 3.516116e-01 9.567916e+00 1.295843e+02 -6.599955e-01 (5 -> 11)
	149	+ Excitation energies: 11 3.553193e-01 9.668806e+00 1.282322e+02 7.318305e-01 (4 -> 7)
	150	+ Excitation energies: 12 3.586735e-01 9.760082e+00 1.270330e+02 -4.618421e-01 (5 -> 9)
	151	+ Excitation energies: 13 3.591264e-01 9.772405e+00 1.268728e+02 5.257466e-01 (6 -> 11)
	152	+ Excitation energies: 14 3.736993e-01 1.016896e+01 1.219252e+02 8.979543e-01 (4 -> 10)
	153	+ Excitation energies: 15 3.740045e-01 1.017726e+01 1.218257e+02 7.641536e-01 (4 -> 11)
	154	+ Excitation energies: 16 3.934360e-01 1.070602e+01 1.158088e+02 6.728356e-01 (6 -> 12)
	155	+ Excitation energies: 17 3.947604e-01 1.074206e+01 1.154203e+02 6.318132e-01 (5 -> 12)
	156	+ Excitation energies: 18 4.020398e-01 1.094015e+01 1.133305e+02 8.509302e-01 (6 -> 13)
	157	+ Excitation energies: 19 4.068884e-01 1.107209e+01 1.119800e+02 8.008212e-01 (5 -> 13)
	158	+ Excitation energies: 20 4.129235e-01 1.123631e+01 1.103433e+02 -7.989012e-01 (4 -> 13)
	159	+ Excitation energies: 21 4.332781e-01 1.179019e+01 1.051596e+02 8.812789e-01 (4 -> 12)
	160	+ Excitation energies: 22 4.490127e-01 1.221835e+01 1.014746e+02 6.679468e-01 (3 -> 9)
	161	+ Excitation energies: 23 4.536810e-01 1.234539e+01 1.004304e+02 6.165123e-01 (2 -> 9)
	162	+ Excitation energies: 24 4.593846e-01 1.250059e+01 9.918348e+01 8.477829e-01 (3 -> 7)
	163	+ Excitation energies: 25 4.626100e-01 1.258836e+01 9.849194e+01 7.263365e-01 (3 -> 8)
	164	+ Excitation energies: 26 4.651862e-01 1.265846e+01 9.794650e+01 7.653383e-01 (2 -> 7)
	165	+ Excitation energies: 27 4.721316e-01 1.284746e+01 9.650564e+01 8.039394e-01 (2 -> 8)
	166	+ Excitation energies: 28 4.817796e-01 1.311000e+01 9.457303e+01 9.093485e-01 (3 -> 10)
	167	+ Excitation energies: 29 4.852509e-01 1.320445e+01 9.389650e+01 7.022122e-01 (3 -> 11)
	168	+ Excitation energies: 30 4.908436e-01 1.335664e+01 9.282663e+01 7.016672e-01 (2 -> 10)
	169	+ Excitation energies: 31 4.943882e-01 1.345310e+01 9.216109e+01 9.212115e-01 (2 -> 11)
	170	+ Excitation energies: 32 5.278149e-01 1.436269e+01 8.632451e+01 8.144999e-01 (3 -> 13)
	171	+ Excitation energies: 33 5.344688e-01 1.454375e+01 8.524980e+01 7.119911e-01 (2 -> 13)
	172	+ Excitation energies: 34 5.358615e-01 1.458165e+01 8.502824e+01 8.298374e-01 (3 -> 12)
	173	+ Excitation energies: 35 5.418551e-01 1.474475e+01 8.408772e+01 8.993310e-01 (2 -> 12)
	174	+ Excitation energies: 36 7.737954e-01 2.105621e+01 5.888296e+01 9.867442e-01 (1 -> 7)
	175	+ Excitation energies: 37 7.773760e-01 2.115365e+01 5.861174e+01 9.811282e-01 (1 -> 8)
	176	+ Excitation energies: 38 7.959520e-01 2.165913e+01 5.724385e+01 9.737620e-01 (1 -> 9)
	177	+ Excitation energies: 39 8.069113e-01 2.195735e+01 5.646638e+01 9.853436e-01 (1 -> 10)
	178	+ Excitation energies: 40 8.111176e-01 2.207181e+01 5.617355e+01 9.827356e-01 (1 -> 11)
	179	+ Excitation energies: 41 8.524795e-01 2.319733e+01 5.344804e+01 9.441049e-01 (1 -> 13)
	180	+ Excitation energies: 42 8.579763e-01 2.334691e+01 5.310561e+01 9.494105e-01 (1 -> 12)
	181	+ Excitation energies: 43 1.156902e+00 3.148117e+01 3.938393e+01 8.521422e-01 (0 -> 9)
	182	+ Excitation energies: 44 1.182231e+00 3.217039e+01 3.854016e+01 9.879524e-01 (0 -> 7)
	183	+ Excitation energies: 45 1.187374e+00 3.231035e+01 3.837322e+01 9.450683e-01 (0 -> 8)
	184	+ Excitation energies: 46 1.209078e+00 3.290095e+01 3.768438e+01 9.933182e-01 (0 -> 10)
	185	+ Excitation energies: 47 1.214460e+00 3.304739e+01 3.751739e+01 9.923907e-01 (0 -> 11)
	186	+ Excitation energies: 48 1.251950e+00 3.406758e+01 3.639390e+01 8.966761e-01 (0 -> 13)
	187	+ Excitation energies: 49 1.264508e+00 3.440929e+01 3.603248e+01 9.869124e-01 (0 -> 12)
188	188
189	189	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
190	190	Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01

		@@ -342,7 +342,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
342	342	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
343	343
344	344
345		- Elapsed time(omp) for the CIS = 0.034035[s].
	345	+ Elapsed time(omp) for the CIS = 0.033601[s].
346	346	******** DONE: MNDO-CIS ********
347	347
348	348

		@@ -352,9 +352,9 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
352	352
353	353
354	354	>>>>> The MolDS finished normally! <<<<<
355		- >>>>> CPU time: 0.053105[s]. <<<<<
	355	+ >>>>> CPU time: 0.04745[s]. <<<<<
356	356	>>>>> Elapsed time: 0[s]. <<<<<
357		- >>>>> Elapsed time(OMP): 0.0515342[s]. <<<<<
	357	+ >>>>> Elapsed time(OMP): 0.0458589[s]. <<<<<
358	358	>>>>> See you. <<<<<
359	359
360	360

--- a/test/c2h6_mndo_directCIS_singlet_force.dat

+++ b/test/c2h6_mndo_directCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:58 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:38 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -128,13 +128,13 @@ geometry_end \|
128	128	\| [a.u.] \| [Kcal/mol] \|
129	129	Heats of formation: -2.736798e-02 -1.717367e+01
130	130
131		- Elapsed time(omp) for the SCF = 0.014846[s].
	131	+ Elapsed time(omp) for the SCF = 0.010687[s].
132	132	******** DONE: MNDO-SCF ********
133	133
134	134
135	135	******** START: MNDO-CIS ********
136	136	----------- START: Calculation of the CIS matrix -----------
137		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027429[s].
	137	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027157[s].
138	138	----------- DONE: Calculation of the CIS matrix -----------
139	139
140	140	====== START: Direct-CIS =====

		@@ -142,56 +142,56 @@ geometry_end \|
142	142	====== DONE: Direct-CIS =====
143	143
144	144
145		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
146		- Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
147		- Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
148		- Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10)
149		- Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8)
150		- Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9)
151		- Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10)
152		- Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9)
153		- Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7)
154		- Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9)
155		- Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11)
156		- Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7)
157		- Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9)
158		- Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11)
159		- Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10)
160		- Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11)
161		- Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12)
162		- Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12)
163		- Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13)
164		- Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13)
165		- Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13)
166		- Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12)
167		- Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9)
168		- Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9)
169		- Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7)
170		- Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8)
171		- Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7)
172		- Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8)
173		- Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10)
174		- Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11)
175		- Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10)
176		- Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11)
177		- Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13)
178		- Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13)
179		- Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12)
180		- Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12)
181		- Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7)
182		- Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8)
183		- Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9)
184		- Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10)
185		- Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11)
186		- Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13)
187		- Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12)
188		- Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9)
189		- Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7)
190		- Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8)
191		- Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10)
192		- Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11)
193		- Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13)
194		- Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12)
	145	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	146	+ Excitation energies: 1 3.011267e-01 8.194141e+00 1.513096e+02 6.653826e-01 (6 -> 7)
	147	+ Excitation energies: 2 3.326270e-01 9.051315e+00 1.369803e+02 5.822900e-01 (5 -> 7)
	148	+ Excitation energies: 3 3.369532e-01 9.169038e+00 1.352216e+02 3.906342e-01 (6 -> 10)
	149	+ Excitation energies: 4 3.393677e-01 9.234738e+00 1.342596e+02 4.965736e-01 (6 -> 8)
	150	+ Excitation energies: 5 3.395975e-01 9.240993e+00 1.341687e+02 3.882422e-01 (6 -> 9)
	151	+ Excitation energies: 6 3.412425e-01 9.285754e+00 1.335220e+02 -5.484816e-01 (6 -> 10)
	152	+ Excitation energies: 7 3.418933e-01 9.303464e+00 1.332678e+02 5.579557e-01 (5 -> 9)
	153	+ Excitation energies: 8 3.423549e-01 9.316026e+00 1.330881e+02 5.991176e-01 (5 -> 7)
	154	+ Excitation energies: 9 3.479466e-01 9.468185e+00 1.309493e+02 5.711426e-01 (4 -> 9)
	155	+ Excitation energies: 10 3.516116e-01 9.567916e+00 1.295843e+02 -6.599955e-01 (5 -> 11)
	156	+ Excitation energies: 11 3.553193e-01 9.668806e+00 1.282322e+02 7.318305e-01 (4 -> 7)
	157	+ Excitation energies: 12 3.586735e-01 9.760082e+00 1.270330e+02 -4.618421e-01 (5 -> 9)
	158	+ Excitation energies: 13 3.591264e-01 9.772405e+00 1.268728e+02 5.257466e-01 (6 -> 11)
	159	+ Excitation energies: 14 3.736993e-01 1.016896e+01 1.219252e+02 8.979543e-01 (4 -> 10)
	160	+ Excitation energies: 15 3.740045e-01 1.017726e+01 1.218257e+02 7.641536e-01 (4 -> 11)
	161	+ Excitation energies: 16 3.934360e-01 1.070602e+01 1.158088e+02 6.728356e-01 (6 -> 12)
	162	+ Excitation energies: 17 3.947604e-01 1.074206e+01 1.154203e+02 6.318132e-01 (5 -> 12)
	163	+ Excitation energies: 18 4.020398e-01 1.094015e+01 1.133305e+02 8.509302e-01 (6 -> 13)
	164	+ Excitation energies: 19 4.068884e-01 1.107209e+01 1.119800e+02 8.008212e-01 (5 -> 13)
	165	+ Excitation energies: 20 4.129235e-01 1.123631e+01 1.103433e+02 -7.989012e-01 (4 -> 13)
	166	+ Excitation energies: 21 4.332781e-01 1.179019e+01 1.051596e+02 8.812789e-01 (4 -> 12)
	167	+ Excitation energies: 22 4.490127e-01 1.221835e+01 1.014746e+02 6.679468e-01 (3 -> 9)
	168	+ Excitation energies: 23 4.536810e-01 1.234539e+01 1.004304e+02 6.165123e-01 (2 -> 9)
	169	+ Excitation energies: 24 4.593846e-01 1.250059e+01 9.918348e+01 8.477829e-01 (3 -> 7)
	170	+ Excitation energies: 25 4.626100e-01 1.258836e+01 9.849194e+01 7.263365e-01 (3 -> 8)
	171	+ Excitation energies: 26 4.651862e-01 1.265846e+01 9.794650e+01 7.653383e-01 (2 -> 7)
	172	+ Excitation energies: 27 4.721316e-01 1.284746e+01 9.650564e+01 8.039394e-01 (2 -> 8)
	173	+ Excitation energies: 28 4.817796e-01 1.311000e+01 9.457303e+01 9.093485e-01 (3 -> 10)
	174	+ Excitation energies: 29 4.852509e-01 1.320445e+01 9.389650e+01 7.022122e-01 (3 -> 11)
	175	+ Excitation energies: 30 4.908436e-01 1.335664e+01 9.282663e+01 7.016672e-01 (2 -> 10)
	176	+ Excitation energies: 31 4.943882e-01 1.345310e+01 9.216109e+01 9.212115e-01 (2 -> 11)
	177	+ Excitation energies: 32 5.278149e-01 1.436269e+01 8.632451e+01 8.144999e-01 (3 -> 13)
	178	+ Excitation energies: 33 5.344688e-01 1.454375e+01 8.524980e+01 7.119911e-01 (2 -> 13)
	179	+ Excitation energies: 34 5.358615e-01 1.458165e+01 8.502824e+01 8.298374e-01 (3 -> 12)
	180	+ Excitation energies: 35 5.418551e-01 1.474475e+01 8.408772e+01 8.993310e-01 (2 -> 12)
	181	+ Excitation energies: 36 7.737954e-01 2.105621e+01 5.888296e+01 9.867442e-01 (1 -> 7)
	182	+ Excitation energies: 37 7.773760e-01 2.115365e+01 5.861174e+01 9.811282e-01 (1 -> 8)
	183	+ Excitation energies: 38 7.959520e-01 2.165913e+01 5.724385e+01 9.737620e-01 (1 -> 9)
	184	+ Excitation energies: 39 8.069113e-01 2.195735e+01 5.646638e+01 9.853436e-01 (1 -> 10)
	185	+ Excitation energies: 40 8.111176e-01 2.207181e+01 5.617355e+01 9.827356e-01 (1 -> 11)
	186	+ Excitation energies: 41 8.524795e-01 2.319733e+01 5.344804e+01 9.441049e-01 (1 -> 13)
	187	+ Excitation energies: 42 8.579763e-01 2.334691e+01 5.310561e+01 9.494105e-01 (1 -> 12)
	188	+ Excitation energies: 43 1.156902e+00 3.148117e+01 3.938393e+01 8.521422e-01 (0 -> 9)
	189	+ Excitation energies: 44 1.182231e+00 3.217039e+01 3.854016e+01 9.879524e-01 (0 -> 7)
	190	+ Excitation energies: 45 1.187374e+00 3.231035e+01 3.837322e+01 9.450683e-01 (0 -> 8)
	191	+ Excitation energies: 46 1.209078e+00 3.290095e+01 3.768438e+01 9.933182e-01 (0 -> 10)
	192	+ Excitation energies: 47 1.214460e+00 3.304739e+01 3.751739e+01 9.923907e-01 (0 -> 11)
	193	+ Excitation energies: 48 1.251950e+00 3.406758e+01 3.639390e+01 8.966761e-01 (0 -> 13)
	194	+ Excitation energies: 49 1.264508e+00 3.440929e+01 3.603248e+01 9.869124e-01 (0 -> 12)
195	195
196	196	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
197	197	Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01

		@@ -349,7 +349,7 @@ geometry_end \|
349	349	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
350	350
351	351
352		- Elapsed time(omp) for the CIS = 0.034370[s].
	352	+ Elapsed time(omp) for the CIS = 0.033614[s].
353	353	******** DONE: MNDO-CIS ********
354	354
355	355

		@@ -446,13 +446,13 @@ geometry_end \|
446	446	\| [a.u.] \| [Kcal/mol] \|
447	447	Heats of formation: -2.736965e-02 -1.717471e+01
448	448
449		- Elapsed time(omp) for the SCF = 0.004266[s].
	449	+ Elapsed time(omp) for the SCF = 0.004277[s].
450	450	******** DONE: MNDO-SCF ********
451	451
452	452
453	453	******** START: MNDO-CIS ********
454	454	----------- START: Calculation of the CIS matrix -----------
455		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027024[s].
	455	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027074[s].
456	456	----------- DONE: Calculation of the CIS matrix -----------
457	457
458	458	====== START: Direct-CIS =====

		@@ -460,56 +460,56 @@ geometry_end \|
460	460	====== DONE: Direct-CIS =====
461	461
462	462
463		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
464		- Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7)
465		- Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7)
466		- Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10)
467		- Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8)
468		- Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9)
469		- Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10)
470		- Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9)
471		- Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7)
472		- Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9)
473		- Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11)
474		- Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7)
475		- Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9)
476		- Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11)
477		- Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10)
478		- Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11)
479		- Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12)
480		- Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12)
481		- Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13)
482		- Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13)
483		- Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13)
484		- Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12)
485		- Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9)
486		- Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9)
487		- Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7)
488		- Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8)
489		- Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7)
490		- Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8)
491		- Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10)
492		- Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11)
493		- Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10)
494		- Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11)
495		- Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13)
496		- Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13)
497		- Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12)
498		- Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12)
499		- Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7)
500		- Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8)
501		- Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9)
502		- Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10)
503		- Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11)
504		- Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13)
505		- Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12)
506		- Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9)
507		- Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7)
508		- Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8)
509		- Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10)
510		- Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11)
511		- Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13)
512		- Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12)
	463	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	464	+ Excitation energies: 1 3.011230e-01 8.194039e+00 1.513115e+02 6.653853e-01 (6 -> 7)
	465	+ Excitation energies: 2 3.326245e-01 9.051245e+00 1.369814e+02 5.823244e-01 (5 -> 7)
	466	+ Excitation energies: 3 3.369505e-01 9.168962e+00 1.352227e+02 3.905371e-01 (6 -> 10)
	467	+ Excitation energies: 4 3.393641e-01 9.234642e+00 1.342610e+02 4.969418e-01 (6 -> 8)
	468	+ Excitation energies: 5 3.395945e-01 9.240911e+00 1.341699e+02 3.877586e-01 (6 -> 9)
	469	+ Excitation energies: 6 3.412394e-01 9.285671e+00 1.335231e+02 -5.486303e-01 (6 -> 10)
	470	+ Excitation energies: 7 3.418903e-01 9.303382e+00 1.332690e+02 5.576156e-01 (5 -> 9)
	471	+ Excitation energies: 8 3.423506e-01 9.315908e+00 1.330898e+02 5.986861e-01 (5 -> 7)
	472	+ Excitation energies: 9 3.479467e-01 9.468188e+00 1.309492e+02 5.712863e-01 (4 -> 9)
	473	+ Excitation energies: 10 3.516067e-01 9.567783e+00 1.295861e+02 -6.600878e-01 (5 -> 11)
	474	+ Excitation energies: 11 3.553170e-01 9.668746e+00 1.282330e+02 7.318258e-01 (4 -> 7)
	475	+ Excitation energies: 12 3.586699e-01 9.759982e+00 1.270343e+02 -4.613163e-01 (5 -> 9)
	476	+ Excitation energies: 13 3.591220e-01 9.772285e+00 1.268743e+02 5.250614e-01 (6 -> 11)
	477	+ Excitation energies: 14 3.736983e-01 1.016893e+01 1.219255e+02 8.978336e-01 (4 -> 10)
	478	+ Excitation energies: 15 3.740035e-01 1.017724e+01 1.218260e+02 7.640992e-01 (4 -> 11)
	479	+ Excitation energies: 16 3.934305e-01 1.070587e+01 1.158105e+02 6.728679e-01 (6 -> 12)
	480	+ Excitation energies: 17 3.947555e-01 1.074193e+01 1.154217e+02 6.318565e-01 (5 -> 12)
	481	+ Excitation energies: 18 4.020346e-01 1.094000e+01 1.133319e+02 8.509369e-01 (6 -> 13)
	482	+ Excitation energies: 19 4.068842e-01 1.107197e+01 1.119812e+02 8.008482e-01 (5 -> 13)
	483	+ Excitation energies: 20 4.129202e-01 1.123622e+01 1.103442e+02 -7.989061e-01 (4 -> 13)
	484	+ Excitation energies: 21 4.332757e-01 1.179013e+01 1.051602e+02 8.813295e-01 (4 -> 12)
	485	+ Excitation energies: 22 4.490104e-01 1.221829e+01 1.014751e+02 6.679630e-01 (3 -> 9)
	486	+ Excitation energies: 23 4.536778e-01 1.234530e+01 1.004311e+02 6.165102e-01 (2 -> 9)
	487	+ Excitation energies: 24 4.593793e-01 1.250045e+01 9.918461e+01 8.477583e-01 (3 -> 7)
	488	+ Excitation energies: 25 4.626035e-01 1.258818e+01 9.849333e+01 7.263632e-01 (3 -> 8)
	489	+ Excitation energies: 26 4.651796e-01 1.265828e+01 9.794789e+01 7.653443e-01 (2 -> 7)
	490	+ Excitation energies: 27 4.721242e-01 1.284726e+01 9.650714e+01 8.039561e-01 (2 -> 8)
	491	+ Excitation energies: 28 4.817749e-01 1.310987e+01 9.457396e+01 9.093457e-01 (3 -> 10)
	492	+ Excitation energies: 29 4.852450e-01 1.320429e+01 9.389763e+01 7.022028e-01 (3 -> 11)
	493	+ Excitation energies: 30 4.908378e-01 1.335648e+01 9.282774e+01 7.016568e-01 (2 -> 10)
	494	+ Excitation energies: 31 4.943816e-01 1.345292e+01 9.216233e+01 9.212080e-01 (2 -> 11)
	495	+ Excitation energies: 32 5.278079e-01 1.436250e+01 8.632566e+01 8.144825e-01 (3 -> 13)
	496	+ Excitation energies: 33 5.344609e-01 1.454354e+01 8.525106e+01 7.121282e-01 (2 -> 13)
	497	+ Excitation energies: 34 5.358543e-01 1.458145e+01 8.502938e+01 8.299916e-01 (3 -> 12)
	498	+ Excitation energies: 35 5.418471e-01 1.474453e+01 8.408897e+01 8.993504e-01 (2 -> 12)
	499	+ Excitation energies: 36 7.737856e-01 2.105595e+01 5.888370e+01 9.867446e-01 (1 -> 7)
	500	+ Excitation energies: 37 7.773655e-01 2.115336e+01 5.861253e+01 9.811342e-01 (1 -> 8)
	501	+ Excitation energies: 38 7.959458e-01 2.165896e+01 5.724430e+01 9.737636e-01 (1 -> 9)
	502	+ Excitation energies: 39 8.069024e-01 2.195711e+01 5.646700e+01 9.853436e-01 (1 -> 10)
	503	+ Excitation energies: 40 8.111082e-01 2.207156e+01 5.617420e+01 9.827367e-01 (1 -> 11)
	504	+ Excitation energies: 41 8.524692e-01 2.319705e+01 5.344869e+01 9.441343e-01 (1 -> 13)
	505	+ Excitation energies: 42 8.579657e-01 2.334662e+01 5.310627e+01 9.494434e-01 (1 -> 12)
	506	+ Excitation energies: 43 1.156896e+00 3.148098e+01 3.938416e+01 8.521524e-01 (0 -> 9)
	507	+ Excitation energies: 44 1.182221e+00 3.217012e+01 3.854049e+01 9.879547e-01 (0 -> 7)
	508	+ Excitation energies: 45 1.187363e+00 3.231005e+01 3.837357e+01 9.450980e-01 (0 -> 8)
	509	+ Excitation energies: 46 1.209069e+00 3.290070e+01 3.768467e+01 9.933185e-01 (0 -> 10)
	510	+ Excitation energies: 47 1.214450e+00 3.304712e+01 3.751771e+01 9.923916e-01 (0 -> 11)
	511	+ Excitation energies: 48 1.251939e+00 3.406726e+01 3.639424e+01 8.966647e-01 (0 -> 13)
	512	+ Excitation energies: 49 1.264497e+00 3.440898e+01 3.603280e+01 9.869205e-01 (0 -> 12)
513	513
514	514	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
515	515	Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01

		@@ -667,7 +667,7 @@ geometry_end \|
667	667	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
668	668
669	669
670		- Elapsed time(omp) for the CIS = 0.033714[s].
	670	+ Elapsed time(omp) for the CIS = 0.033317[s].
671	671	******** DONE: MNDO-CIS ********
672	672
673	673

		@@ -766,13 +766,13 @@ geometry_end \|
766	766	\| [a.u.] \| [Kcal/mol] \|
767	767	Heats of formation: -2.737462e-02 -1.717783e+01
768	768
769		- Elapsed time(omp) for the SCF = 0.004522[s].
	769	+ Elapsed time(omp) for the SCF = 0.004455[s].
770	770	******** DONE: MNDO-SCF ********
771	771
772	772
773	773	******** START: MNDO-CIS ********
774	774	----------- START: Calculation of the CIS matrix -----------
775		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027148[s].
	775	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027036[s].
776	776	----------- DONE: Calculation of the CIS matrix -----------
777	777
778	778	====== START: Direct-CIS =====

		@@ -780,56 +780,56 @@ geometry_end \|
780	780	====== DONE: Direct-CIS =====
781	781
782	782
783		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
784		- Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7)
785		- Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7)
786		- Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10)
787		- Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8)
788		- Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9)
789		- Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10)
790		- Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9)
791		- Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7)
792		- Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9)
793		- Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11)
794		- Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7)
795		- Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9)
796		- Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11)
797		- Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10)
798		- Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11)
799		- Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12)
800		- Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12)
801		- Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13)
802		- Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13)
803		- Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13)
804		- Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12)
805		- Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9)
806		- Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9)
807		- Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7)
808		- Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8)
809		- Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7)
810		- Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8)
811		- Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10)
812		- Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11)
813		- Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10)
814		- Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11)
815		- Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13)
816		- Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13)
817		- Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12)
818		- Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12)
819		- Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7)
820		- Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8)
821		- Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9)
822		- Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10)
823		- Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11)
824		- Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13)
825		- Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12)
826		- Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9)
827		- Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7)
828		- Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8)
829		- Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10)
830		- Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11)
831		- Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13)
832		- Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12)
	783	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	784	+ Excitation energies: 1 3.011126e-01 8.193756e+00 1.513167e+02 6.653932e-01 (6 -> 7)
	785	+ Excitation energies: 2 3.326177e-01 9.051061e+00 1.369842e+02 5.824287e-01 (5 -> 7)
	786	+ Excitation energies: 3 3.369430e-01 9.168760e+00 1.352257e+02 3.902237e-01 (6 -> 10)
	787	+ Excitation energies: 4 3.393543e-01 9.234374e+00 1.342649e+02 4.979676e-01 (6 -> 8)
	788	+ Excitation energies: 5 3.395863e-01 9.240689e+00 1.341731e+02 3.863823e-01 (6 -> 9)
	789	+ Excitation energies: 6 3.412314e-01 9.285452e+00 1.335263e+02 -5.490965e-01 (6 -> 10)
	790	+ Excitation energies: 7 3.418822e-01 9.303161e+00 1.332721e+02 5.565694e-01 (5 -> 9)
	791	+ Excitation energies: 8 3.423385e-01 9.315579e+00 1.330945e+02 5.973545e-01 (5 -> 7)
	792	+ Excitation energies: 9 3.479479e-01 9.468219e+00 1.309488e+02 5.717250e-01 (4 -> 9)
	793	+ Excitation energies: 10 3.515931e-01 9.567413e+00 1.295912e+02 -6.603674e-01 (5 -> 11)
	794	+ Excitation energies: 11 3.553114e-01 9.668592e+00 1.282350e+02 7.318094e-01 (4 -> 7)
	795	+ Excitation energies: 12 3.586600e-01 9.759712e+00 1.270378e+02 -4.597386e-01 (5 -> 9)
	796	+ Excitation energies: 13 3.591100e-01 9.771958e+00 1.268786e+02 5.229999e-01 (6 -> 11)
	797	+ Excitation energies: 14 3.736965e-01 1.016888e+01 1.219261e+02 8.974710e-01 (4 -> 10)
	798	+ Excitation energies: 15 3.740021e-01 1.017720e+01 1.218265e+02 7.639366e-01 (4 -> 11)
	799	+ Excitation energies: 16 3.934149e-01 1.070545e+01 1.158150e+02 6.729643e-01 (6 -> 12)
	800	+ Excitation energies: 17 3.947416e-01 1.074155e+01 1.154258e+02 6.319839e-01 (5 -> 12)
	801	+ Excitation energies: 18 4.020194e-01 1.093959e+01 1.133362e+02 8.509539e-01 (6 -> 13)
	802	+ Excitation energies: 19 4.068722e-01 1.107164e+01 1.119845e+02 8.009286e-01 (5 -> 13)
	803	+ Excitation energies: 20 4.129111e-01 1.123597e+01 1.103467e+02 -7.989155e-01 (4 -> 13)
	804	+ Excitation energies: 21 4.332695e-01 1.178996e+01 1.051617e+02 8.814751e-01 (4 -> 12)
	805	+ Excitation energies: 22 4.490047e-01 1.221814e+01 1.014764e+02 6.680112e-01 (3 -> 9)
	806	+ Excitation energies: 23 4.536690e-01 1.234506e+01 1.004330e+02 6.165042e-01 (2 -> 9)
	807	+ Excitation energies: 24 4.593644e-01 1.250004e+01 9.918783e+01 8.476836e-01 (3 -> 7)
	808	+ Excitation energies: 25 4.625846e-01 1.258767e+01 9.849735e+01 7.264395e-01 (3 -> 8)
	809	+ Excitation energies: 26 4.651605e-01 1.265776e+01 9.795192e+01 7.653568e-01 (2 -> 7)
	810	+ Excitation energies: 27 4.721029e-01 1.284668e+01 9.651151e+01 8.040075e-01 (2 -> 8)
	811	+ Excitation energies: 28 4.817619e-01 1.310951e+01 9.457652e+01 9.093378e-01 (3 -> 10)
	812	+ Excitation energies: 29 4.852285e-01 1.320384e+01 9.390084e+01 7.021798e-01 (3 -> 11)
	813	+ Excitation energies: 30 4.908213e-01 1.335603e+01 9.283086e+01 7.016304e-01 (2 -> 10)
	814	+ Excitation energies: 31 4.943627e-01 1.345240e+01 9.216585e+01 9.211979e-01 (2 -> 11)
	815	+ Excitation energies: 32 5.277875e-01 1.436194e+01 8.632898e+01 8.144307e-01 (3 -> 13)
	816	+ Excitation energies: 33 5.344378e-01 1.454291e+01 8.525474e+01 7.125412e-01 (2 -> 13)
	817	+ Excitation energies: 34 5.358335e-01 1.458089e+01 8.503267e+01 8.304775e-01 (3 -> 12)
	818	+ Excitation energies: 35 5.418239e-01 1.474390e+01 8.409257e+01 8.993906e-01 (2 -> 12)
	819	+ Excitation energies: 36 7.737565e-01 2.105515e+01 5.888592e+01 9.867457e-01 (1 -> 7)
	820	+ Excitation energies: 37 7.773345e-01 2.115252e+01 5.861487e+01 9.811523e-01 (1 -> 8)
	821	+ Excitation energies: 38 7.959279e-01 2.165847e+01 5.724559e+01 9.737683e-01 (1 -> 9)
	822	+ Excitation energies: 39 8.068770e-01 2.195642e+01 5.646878e+01 9.853436e-01 (1 -> 10)
	823	+ Excitation energies: 40 8.110810e-01 2.207081e+01 5.617609e+01 9.827398e-01 (1 -> 11)
	824	+ Excitation energies: 41 8.524387e-01 2.319622e+01 5.345060e+01 9.441974e-01 (1 -> 13)
	825	+ Excitation energies: 42 8.579346e-01 2.334578e+01 5.310820e+01 9.495175e-01 (1 -> 12)
	826	+ Excitation energies: 43 1.156877e+00 3.148046e+01 3.938481e+01 8.521838e-01 (0 -> 9)
	827	+ Excitation energies: 44 1.182191e+00 3.216931e+01 3.854145e+01 9.879620e-01 (0 -> 7)
	828	+ Excitation energies: 45 1.187331e+00 3.230917e+01 3.837462e+01 9.451890e-01 (0 -> 8)
	829	+ Excitation energies: 46 1.209042e+00 3.289997e+01 3.768551e+01 9.933196e-01 (0 -> 10)
	830	+ Excitation energies: 47 1.214420e+00 3.304632e+01 3.751861e+01 9.923941e-01 (0 -> 11)
	831	+ Excitation energies: 48 1.251905e+00 3.406634e+01 3.639523e+01 8.966210e-01 (0 -> 13)
	832	+ Excitation energies: 49 1.264464e+00 3.440809e+01 3.603374e+01 9.869362e-01 (0 -> 12)
833	833
834	834	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
835	835	Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01

		@@ -987,7 +987,7 @@ geometry_end \|
987	987	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
988	988
989	989
990		- Elapsed time(omp) for the CIS = 0.033602[s].
	990	+ Elapsed time(omp) for the CIS = 0.033244[s].
991	991	******** DONE: MNDO-CIS ********
992	992
993	993

		@@ -1086,13 +1086,13 @@ geometry_end \|
1086	1086	\| [a.u.] \| [Kcal/mol] \|
1087	1087	Heats of formation: -2.738286e-02 -1.718300e+01
1088	1088
1089		- Elapsed time(omp) for the SCF = 0.004506[s].
	1089	+ Elapsed time(omp) for the SCF = 0.004448[s].
1090	1090	******** DONE: MNDO-SCF ********
1091	1091
1092	1092
1093	1093	******** START: MNDO-CIS ********
1094	1094	----------- START: Calculation of the CIS matrix -----------
1095		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027003[s].
	1095	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026986[s].
1096	1096	----------- DONE: Calculation of the CIS matrix -----------
1097	1097
1098	1098	====== START: Direct-CIS =====

		@@ -1100,56 +1100,56 @@ geometry_end \|
1100	1100	====== DONE: Direct-CIS =====
1101	1101
1102	1102
1103		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1104		- Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7)
1105		- Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7)
1106		- Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10)
1107		- Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8)
1108		- Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9)
1109		- Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10)
1110		- Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9)
1111		- Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7)
1112		- Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9)
1113		- Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11)
1114		- Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7)
1115		- Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9)
1116		- Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11)
1117		- Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10)
1118		- Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11)
1119		- Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12)
1120		- Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12)
1121		- Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13)
1122		- Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13)
1123		- Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13)
1124		- Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12)
1125		- Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9)
1126		- Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9)
1127		- Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7)
1128		- Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8)
1129		- Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7)
1130		- Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8)
1131		- Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10)
1132		- Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11)
1133		- Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10)
1134		- Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11)
1135		- Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13)
1136		- Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13)
1137		- Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12)
1138		- Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12)
1139		- Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7)
1140		- Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8)
1141		- Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9)
1142		- Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10)
1143		- Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11)
1144		- Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13)
1145		- Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12)
1146		- Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9)
1147		- Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7)
1148		- Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8)
1149		- Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10)
1150		- Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11)
1151		- Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13)
1152		- Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12)
	1103	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1104	+ Excitation energies: 1 3.010953e-01 8.193286e+00 1.513254e+02 6.654064e-01 (6 -> 7)
	1105	+ Excitation energies: 2 3.326064e-01 9.050753e+00 1.369888e+02 5.826017e-01 (5 -> 7)
	1106	+ Excitation energies: 3 3.369307e-01 9.168424e+00 1.352307e+02 3.897018e-01 (6 -> 10)
	1107	+ Excitation energies: 4 3.393379e-01 9.233928e+00 1.342714e+02 4.995664e-01 (6 -> 8)
	1108	+ Excitation energies: 5 3.395728e-01 9.240319e+00 1.341785e+02 3.841511e-01 (6 -> 9)
	1109	+ Excitation energies: 6 3.412180e-01 9.285088e+00 1.335315e+02 -5.498628e-01 (6 -> 10)
	1110	+ Excitation energies: 7 3.418686e-01 9.302794e+00 1.332774e+02 5.546913e-01 (5 -> 9)
	1111	+ Excitation energies: 8 3.423184e-01 9.315033e+00 1.331023e+02 5.950453e-01 (5 -> 7)
	1112	+ Excitation energies: 9 3.479499e-01 9.468273e+00 1.309481e+02 5.724486e-01 (4 -> 9)
	1113	+ Excitation energies: 10 3.515705e-01 9.566797e+00 1.295995e+02 -6.608310e-01 (5 -> 11)
	1114	+ Excitation energies: 11 3.553019e-01 9.668335e+00 1.282384e+02 7.317828e-01 (4 -> 7)
	1115	+ Excitation energies: 12 3.586434e-01 9.759261e+00 1.270436e+02 -4.570502e-01 (5 -> 9)
	1116	+ Excitation energies: 13 3.590900e-01 9.771414e+00 1.268856e+02 5.195020e-01 (6 -> 11)
	1117	+ Excitation energies: 14 3.736935e-01 1.016880e+01 1.219271e+02 8.968568e-01 (4 -> 10)
	1118	+ Excitation energies: 15 3.739996e-01 1.017713e+01 1.218273e+02 7.636552e-01 (4 -> 11)
	1119	+ Excitation energies: 16 3.933890e-01 1.070474e+01 1.158227e+02 6.731245e-01 (6 -> 12)
	1120	+ Excitation energies: 17 3.947185e-01 1.074092e+01 1.154325e+02 6.321956e-01 (5 -> 12)
	1121	+ Excitation energies: 18 4.019942e-01 1.093891e+01 1.133433e+02 8.509814e-01 (6 -> 13)
	1122	+ Excitation energies: 19 4.068522e-01 1.107110e+01 1.119899e+02 8.010609e-01 (5 -> 13)
	1123	+ Excitation energies: 20 4.128960e-01 1.123556e+01 1.103507e+02 -7.989290e-01 (4 -> 13)
	1124	+ Excitation energies: 21 4.332592e-01 1.178968e+01 1.051642e+02 8.817148e-01 (4 -> 12)
	1125	+ Excitation energies: 22 4.489951e-01 1.221788e+01 1.014785e+02 6.680907e-01 (3 -> 9)
	1126	+ Excitation energies: 23 4.536545e-01 1.234467e+01 1.004363e+02 6.164932e-01 (2 -> 9)
	1127	+ Excitation energies: 24 4.593397e-01 1.249937e+01 9.919318e+01 8.475590e-01 (3 -> 7)
	1128	+ Excitation energies: 25 4.625532e-01 1.258681e+01 9.850404e+01 7.265669e-01 (3 -> 8)
	1129	+ Excitation energies: 26 4.651287e-01 1.265690e+01 9.795862e+01 7.653782e-01 (2 -> 7)
	1130	+ Excitation energies: 27 4.720673e-01 1.284571e+01 9.651877e+01 8.040925e-01 (2 -> 8)
	1131	+ Excitation energies: 28 4.817402e-01 1.310892e+01 9.458078e+01 9.093247e-01 (3 -> 10)
	1132	+ Excitation energies: 29 4.852009e-01 1.320309e+01 9.390618e+01 7.021433e-01 (3 -> 11)
	1133	+ Excitation energies: 30 4.907938e-01 1.335529e+01 9.283605e+01 7.015883e-01 (2 -> 10)
	1134	+ Excitation energies: 31 4.943314e-01 1.345155e+01 9.217169e+01 9.211809e-01 (2 -> 11)
	1135	+ Excitation energies: 32 5.277537e-01 1.436102e+01 8.633452e+01 8.143451e-01 (3 -> 13)
	1136	+ Excitation energies: 33 5.343994e-01 1.454187e+01 8.526087e+01 7.132165e-01 (2 -> 13)
	1137	+ Excitation energies: 34 5.357990e-01 1.457995e+01 8.503816e+01 8.312759e-01 (3 -> 12)
	1138	+ Excitation energies: 35 5.417852e-01 1.474284e+01 8.409856e+01 8.994540e-01 (2 -> 12)
	1139	+ Excitation energies: 36 7.737082e-01 2.105384e+01 5.888960e+01 9.867475e-01 (1 -> 7)
	1140	+ Excitation energies: 37 7.772828e-01 2.115111e+01 5.861877e+01 9.811822e-01 (1 -> 8)
	1141	+ Excitation energies: 38 7.958980e-01 2.165766e+01 5.724773e+01 9.737759e-01 (1 -> 9)
	1142	+ Excitation energies: 39 8.068346e-01 2.195526e+01 5.647175e+01 9.853436e-01 (1 -> 10)
	1143	+ Excitation energies: 40 8.110357e-01 2.206958e+01 5.617923e+01 9.827450e-01 (1 -> 11)
	1144	+ Excitation energies: 41 8.523878e-01 2.319484e+01 5.345379e+01 9.442970e-01 (1 -> 13)
	1145	+ Excitation energies: 42 8.578829e-01 2.334437e+01 5.311140e+01 9.496353e-01 (1 -> 12)
	1146	+ Excitation energies: 43 1.156845e+00 3.147960e+01 3.938589e+01 8.522354e-01 (0 -> 9)
	1147	+ Excitation energies: 44 1.182142e+00 3.216797e+01 3.854306e+01 9.879741e-01 (0 -> 7)
	1148	+ Excitation energies: 45 1.187277e+00 3.230771e+01 3.837635e+01 9.453400e-01 (0 -> 8)
	1149	+ Excitation energies: 46 1.208997e+00 3.289875e+01 3.768691e+01 9.933214e-01 (0 -> 10)
	1150	+ Excitation energies: 47 1.214371e+00 3.304499e+01 3.752012e+01 9.923984e-01 (0 -> 11)
	1151	+ Excitation energies: 48 1.251848e+00 3.406479e+01 3.639687e+01 8.965468e-01 (0 -> 13)
	1152	+ Excitation energies: 49 1.264409e+00 3.440659e+01 3.603530e+01 9.869609e-01 (0 -> 12)
1153	1153
1154	1154	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1155	1155	Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01

		@@ -1307,7 +1307,7 @@ geometry_end \|
1307	1307	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
1308	1308
1309	1309
1310		- Elapsed time(omp) for the CIS = 0.033421[s].
	1310	+ Elapsed time(omp) for the CIS = 0.033349[s].
1311	1311	******** DONE: MNDO-CIS ********
1312	1312
1313	1313

		@@ -1407,13 +1407,13 @@ geometry_end \|
1407	1407	\| [a.u.] \| [Kcal/mol] \|
1408	1408	Heats of formation: -2.739430e-02 -1.719018e+01
1409	1409
1410		- Elapsed time(omp) for the SCF = 0.004729[s].
	1410	+ Elapsed time(omp) for the SCF = 0.004609[s].
1411	1411	******** DONE: MNDO-SCF ********
1412	1412
1413	1413
1414	1414	******** START: MNDO-CIS ********
1415	1415	----------- START: Calculation of the CIS matrix -----------
1416		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027016[s].
	1416	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027247[s].
1417	1417	----------- DONE: Calculation of the CIS matrix -----------
1418	1418
1419	1419	====== START: Direct-CIS =====

		@@ -1421,56 +1421,56 @@ geometry_end \|
1421	1421	====== DONE: Direct-CIS =====
1422	1422
1423	1423
1424		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1425		- Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7)
1426		- Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7)
1427		- Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10)
1428		- Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8)
1429		- Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9)
1430		- Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10)
1431		- Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9)
1432		- Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7)
1433		- Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9)
1434		- Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11)
1435		- Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7)
1436		- Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9)
1437		- Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11)
1438		- Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10)
1439		- Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11)
1440		- Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12)
1441		- Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12)
1442		- Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13)
1443		- Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13)
1444		- Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13)
1445		- Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12)
1446		- Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9)
1447		- Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9)
1448		- Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7)
1449		- Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8)
1450		- Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7)
1451		- Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8)
1452		- Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10)
1453		- Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11)
1454		- Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10)
1455		- Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11)
1456		- Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13)
1457		- Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13)
1458		- Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12)
1459		- Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12)
1460		- Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7)
1461		- Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8)
1462		- Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9)
1463		- Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10)
1464		- Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11)
1465		- Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13)
1466		- Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12)
1467		- Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9)
1468		- Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7)
1469		- Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8)
1470		- Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10)
1471		- Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11)
1472		- Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13)
1473		- Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12)
	1424	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1425	+ Excitation energies: 1 3.010710e-01 8.192625e+00 1.513376e+02 6.654249e-01 (6 -> 7)
	1426	+ Excitation energies: 2 3.325904e-01 9.050319e+00 1.369954e+02 5.828459e-01 (5 -> 7)
	1427	+ Excitation energies: 3 3.369133e-01 9.167951e+00 1.352376e+02 3.889665e-01 (6 -> 10)
	1428	+ Excitation energies: 4 3.393148e-01 9.233299e+00 1.342805e+02 5.015958e-01 (6 -> 8)
	1429	+ Excitation energies: 5 3.395537e-01 9.239801e+00 1.341860e+02 3.811474e-01 (6 -> 9)
	1430	+ Excitation energies: 6 3.411991e-01 9.284575e+00 1.335389e+02 -5.509275e-01 (6 -> 10)
	1431	+ Excitation energies: 7 3.418496e-01 9.302275e+00 1.332848e+02 5.517316e-01 (5 -> 9)
	1432	+ Excitation energies: 8 3.422905e-01 9.314272e+00 1.331131e+02 5.915704e-01 (5 -> 7)
	1433	+ Excitation energies: 9 3.479528e-01 9.468353e+00 1.309470e+02 5.734597e-01 (4 -> 9)
	1434	+ Excitation energies: 10 3.515388e-01 9.565934e+00 1.296112e+02 -6.614796e-01 (5 -> 11)
	1435	+ Excitation energies: 11 3.552888e-01 9.667977e+00 1.282432e+02 7.317426e-01 (4 -> 7)
	1436	+ Excitation energies: 12 3.586201e-01 9.758627e+00 1.270519e+02 -4.530962e-01 (5 -> 9)
	1437	+ Excitation energies: 13 3.590621e-01 9.770655e+00 1.268955e+02 5.143855e-01 (6 -> 11)
	1438	+ Excitation energies: 14 3.736894e-01 1.016869e+01 1.219284e+02 8.959990e-01 (4 -> 10)
	1439	+ Excitation energies: 15 3.739963e-01 1.017704e+01 1.218284e+02 7.632620e-01 (4 -> 11)
	1440	+ Excitation energies: 16 3.933526e-01 1.070376e+01 1.158334e+02 6.733482e-01 (6 -> 12)
	1441	+ Excitation energies: 17 3.946862e-01 1.074004e+01 1.154420e+02 6.324900e-01 (5 -> 12)
	1442	+ Excitation energies: 18 4.019588e-01 1.093794e+01 1.133533e+02 8.510198e-01 (6 -> 13)
	1443	+ Excitation energies: 19 4.068242e-01 1.107034e+01 1.119977e+02 8.012488e-01 (5 -> 13)
	1444	+ Excitation energies: 20 4.128748e-01 1.123499e+01 1.103564e+02 -7.989486e-01 (4 -> 13)
	1445	+ Excitation energies: 21 4.332449e-01 1.178929e+01 1.051677e+02 8.820499e-01 (4 -> 12)
	1446	+ Excitation energies: 22 4.489818e-01 1.221751e+01 1.014815e+02 6.682014e-01 (3 -> 9)
	1447	+ Excitation energies: 23 4.536342e-01 1.234411e+01 1.004407e+02 6.164759e-01 (2 -> 9)
	1448	+ Excitation energies: 24 4.593049e-01 1.249842e+01 9.920069e+01 8.473817e-01 (3 -> 7)
	1449	+ Excitation energies: 25 4.625092e-01 1.258562e+01 9.851342e+01 7.267439e-01 (3 -> 8)
	1450	+ Excitation energies: 26 4.650840e-01 1.265568e+01 9.796802e+01 7.654068e-01 (2 -> 7)
	1451	+ Excitation energies: 27 4.720175e-01 1.284435e+01 9.652897e+01 8.042109e-01 (2 -> 8)
	1452	+ Excitation energies: 28 4.817098e-01 1.310810e+01 9.458674e+01 9.093067e-01 (3 -> 10)
	1453	+ Excitation energies: 29 4.851622e-01 1.320204e+01 9.391366e+01 7.020913e-01 (3 -> 11)
	1454	+ Excitation energies: 30 4.907554e-01 1.335424e+01 9.284332e+01 7.015283e-01 (2 -> 10)
	1455	+ Excitation energies: 31 4.942875e-01 1.345035e+01 9.217988e+01 9.211574e-01 (2 -> 11)
	1456	+ Excitation energies: 32 5.277062e-01 1.435973e+01 8.634228e+01 8.142244e-01 (3 -> 13)
	1457	+ Excitation energies: 33 5.343456e-01 1.454040e+01 8.526946e+01 7.141593e-01 (2 -> 13)
	1458	+ Excitation energies: 34 5.357506e-01 1.457863e+01 8.504584e+01 8.323921e-01 (3 -> 12)
	1459	+ Excitation energies: 35 5.417311e-01 1.474137e+01 8.410696e+01 8.995424e-01 (2 -> 12)
	1460	+ Excitation energies: 36 7.736404e-01 2.105199e+01 5.889475e+01 9.867500e-01 (1 -> 7)
	1461	+ Excitation energies: 37 7.772104e-01 2.114914e+01 5.862423e+01 9.812240e-01 (1 -> 8)
	1462	+ Excitation energies: 38 7.958564e-01 2.165653e+01 5.725073e+01 9.737862e-01 (1 -> 9)
	1463	+ Excitation energies: 39 8.067753e-01 2.195365e+01 5.647590e+01 9.853436e-01 (1 -> 10)
	1464	+ Excitation energies: 40 8.109723e-01 2.206786e+01 5.618362e+01 9.827523e-01 (1 -> 11)
	1465	+ Excitation energies: 41 8.523165e-01 2.319290e+01 5.345826e+01 9.444367e-01 (1 -> 13)
	1466	+ Excitation energies: 42 8.578107e-01 2.334240e+01 5.311587e+01 9.498008e-01 (1 -> 12)
	1467	+ Excitation energies: 43 1.156800e+00 3.147839e+01 3.938740e+01 8.523071e-01 (0 -> 9)
	1468	+ Excitation energies: 44 1.182073e+00 3.216610e+01 3.854530e+01 9.879911e-01 (0 -> 7)
	1469	+ Excitation energies: 45 1.187202e+00 3.230567e+01 3.837878e+01 9.455513e-01 (0 -> 8)
	1470	+ Excitation energies: 46 1.208934e+00 3.289704e+01 3.768886e+01 9.933240e-01 (0 -> 10)
	1471	+ Excitation energies: 47 1.214303e+00 3.304313e+01 3.752223e+01 9.924044e-01 (0 -> 11)
	1472	+ Excitation energies: 48 1.251769e+00 3.406264e+01 3.639918e+01 8.964419e-01 (0 -> 13)
	1473	+ Excitation energies: 49 1.264332e+00 3.440451e+01 3.603749e+01 9.869952e-01 (0 -> 12)
1474	1474
1475	1475	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1476	1476	Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01

		@@ -1628,7 +1628,7 @@ geometry_end \|
1628	1628	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
1629	1629
1630	1630
1631		- Elapsed time(omp) for the CIS = 0.034090[s].
	1631	+ Elapsed time(omp) for the CIS = 0.033442[s].
1632	1632	******** DONE: MNDO-CIS ********
1633	1633
1634	1634

		@@ -1728,13 +1728,13 @@ geometry_end \|
1728	1728	\| [a.u.] \| [Kcal/mol] \|
1729	1729	Heats of formation: -2.740883e-02 -1.719930e+01
1730	1730
1731		- Elapsed time(omp) for the SCF = 0.004709[s].
	1731	+ Elapsed time(omp) for the SCF = 0.004617[s].
1732	1732	******** DONE: MNDO-SCF ********
1733	1733
1734	1734
1735	1735	******** START: MNDO-CIS ********
1736	1736	----------- START: Calculation of the CIS matrix -----------
1737		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027068[s].
	1737	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027013[s].
1738	1738	----------- DONE: Calculation of the CIS matrix -----------
1739	1739
1740	1740	====== START: Direct-CIS =====

		@@ -1742,56 +1742,56 @@ geometry_end \|
1742	1742	====== DONE: Direct-CIS =====
1743	1743
1744	1744
1745		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1746		- Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7)
1747		- Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7)
1748		- Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10)
1749		- Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8)
1750		- Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9)
1751		- Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10)
1752		- Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9)
1753		- Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7)
1754		- Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9)
1755		- Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11)
1756		- Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7)
1757		- Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9)
1758		- Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11)
1759		- Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10)
1760		- Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11)
1761		- Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12)
1762		- Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12)
1763		- Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13)
1764		- Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13)
1765		- Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13)
1766		- Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12)
1767		- Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9)
1768		- Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9)
1769		- Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7)
1770		- Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8)
1771		- Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7)
1772		- Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8)
1773		- Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10)
1774		- Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11)
1775		- Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10)
1776		- Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11)
1777		- Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13)
1778		- Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13)
1779		- Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12)
1780		- Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12)
1781		- Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7)
1782		- Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8)
1783		- Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9)
1784		- Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10)
1785		- Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11)
1786		- Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13)
1787		- Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12)
1788		- Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9)
1789		- Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7)
1790		- Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8)
1791		- Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10)
1792		- Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11)
1793		- Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13)
1794		- Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12)
	1745	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1746	+ Excitation energies: 1 3.010399e-01 8.191777e+00 1.513532e+02 6.654482e-01 (6 -> 7)
	1747	+ Excitation energies: 2 3.325698e-01 9.049758e+00 1.370039e+02 5.831586e-01 (5 -> 7)
	1748	+ Excitation energies: 3 3.368910e-01 9.167345e+00 1.352466e+02 3.880239e-01 (6 -> 10)
	1749	+ Excitation energies: 4 3.392850e-01 9.232489e+00 1.342923e+02 5.038766e-01 (6 -> 8)
	1750	+ Excitation energies: 5 3.395292e-01 9.239135e+00 1.341957e+02 3.774929e-01 (6 -> 9)
	1751	+ Excitation energies: 6 3.411749e-01 9.283915e+00 1.335484e+02 -5.522571e-01 (6 -> 10)
	1752	+ Excitation energies: 7 3.418250e-01 9.301607e+00 1.332944e+02 5.473621e-01 (5 -> 9)
	1753	+ Excitation energies: 8 3.422550e-01 9.313306e+00 1.331269e+02 5.867157e-01 (5 -> 7)
	1754	+ Excitation energies: 9 3.479567e-01 9.468460e+00 1.309455e+02 5.747369e-01 (4 -> 9)
	1755	+ Excitation energies: 10 3.514981e-01 9.564827e+00 1.296262e+02 -6.623063e-01 (5 -> 11)
	1756	+ Excitation energies: 11 3.552718e-01 9.667516e+00 1.282493e+02 7.316908e-01 (4 -> 7)
	1757	+ Excitation energies: 12 3.585899e-01 9.757806e+00 1.270626e+02 -4.477809e-01 (5 -> 9)
	1758	+ Excitation energies: 13 3.590265e-01 9.769687e+00 1.269081e+02 5.075580e-01 (6 -> 11)
	1759	+ Excitation energies: 14 3.736841e-01 1.016854e+01 1.219302e+02 8.948779e-01 (4 -> 10)
	1760	+ Excitation energies: 15 3.739920e-01 1.017692e+01 1.218298e+02 7.627355e-01 (4 -> 11)
	1761	+ Excitation energies: 16 3.933060e-01 1.070249e+01 1.158471e+02 6.736335e-01 (6 -> 12)
	1762	+ Excitation energies: 17 3.946447e-01 1.073891e+01 1.154541e+02 6.328653e-01 (5 -> 12)
	1763	+ Excitation energies: 18 4.019134e-01 1.093671e+01 1.133661e+02 8.510687e-01 (6 -> 13)
	1764	+ Excitation energies: 19 4.067882e-01 1.106936e+01 1.120076e+02 8.014878e-01 (5 -> 13)
	1765	+ Excitation energies: 20 4.128477e-01 1.123425e+01 1.103636e+02 -7.989708e-01 (4 -> 13)
	1766	+ Excitation energies: 21 4.332264e-01 1.178879e+01 1.051722e+02 8.824761e-01 (4 -> 12)
	1767	+ Excitation energies: 22 4.489646e-01 1.221705e+01 1.014854e+02 6.683407e-01 (3 -> 9)
	1768	+ Excitation energies: 23 4.536081e-01 1.234340e+01 1.004465e+02 6.164500e-01 (2 -> 9)
	1769	+ Excitation energies: 24 4.592603e-01 1.249721e+01 9.921032e+01 8.471531e-01 (3 -> 7)
	1770	+ Excitation energies: 25 4.624526e-01 1.258408e+01 9.852546e+01 7.269702e-01 (3 -> 8)
	1771	+ Excitation energies: 26 4.650267e-01 1.265412e+01 9.798008e+01 7.654445e-01 (2 -> 7)
	1772	+ Excitation energies: 27 4.719535e-01 1.284261e+01 9.654204e+01 8.043599e-01 (2 -> 8)
	1773	+ Excitation energies: 28 4.816708e-01 1.310704e+01 9.459439e+01 9.092830e-01 (3 -> 10)
	1774	+ Excitation energies: 29 4.851126e-01 1.320069e+01 9.392326e+01 7.020256e-01 (3 -> 11)
	1775	+ Excitation energies: 30 4.907061e-01 1.335290e+01 9.285265e+01 7.014525e-01 (2 -> 10)
	1776	+ Excitation energies: 31 4.942311e-01 1.344882e+01 9.219040e+01 9.211268e-01 (2 -> 11)
	1777	+ Excitation energies: 32 5.276454e-01 1.435808e+01 8.635224e+01 8.140697e-01 (3 -> 13)
	1778	+ Excitation energies: 33 5.342765e-01 1.453852e+01 8.528049e+01 7.153439e-01 (2 -> 13)
	1779	+ Excitation energies: 34 5.356885e-01 1.457694e+01 8.505569e+01 8.337954e-01 (3 -> 12)
	1780	+ Excitation energies: 35 5.416618e-01 1.473948e+01 8.411774e+01 8.996554e-01 (2 -> 12)
	1781	+ Excitation energies: 36 7.735535e-01 2.104963e+01 5.890137e+01 9.867532e-01 (1 -> 7)
	1782	+ Excitation energies: 37 7.771176e-01 2.114662e+01 5.863123e+01 9.812771e-01 (1 -> 8)
	1783	+ Excitation energies: 38 7.958029e-01 2.165507e+01 5.725458e+01 9.737991e-01 (1 -> 9)
	1784	+ Excitation energies: 39 8.066992e-01 2.195158e+01 5.648123e+01 9.853437e-01 (1 -> 10)
	1785	+ Excitation energies: 40 8.108909e-01 2.206564e+01 5.618926e+01 9.827616e-01 (1 -> 11)
	1786	+ Excitation energies: 41 8.522251e-01 2.319041e+01 5.346400e+01 9.446145e-01 (1 -> 13)
	1787	+ Excitation energies: 42 8.577179e-01 2.333988e+01 5.312161e+01 9.500115e-01 (1 -> 12)
	1788	+ Excitation energies: 43 1.156743e+00 3.147684e+01 3.938934e+01 8.523967e-01 (0 -> 9)
	1789	+ Excitation energies: 44 1.181985e+00 3.216370e+01 3.854818e+01 9.880127e-01 (0 -> 7)
	1790	+ Excitation energies: 45 1.187106e+00 3.230304e+01 3.838190e+01 9.458200e-01 (0 -> 8)
	1791	+ Excitation energies: 46 1.208854e+00 3.289486e+01 3.769137e+01 9.933274e-01 (0 -> 10)
	1792	+ Excitation energies: 47 1.214215e+00 3.304075e+01 3.752494e+01 9.924121e-01 (0 -> 11)
	1793	+ Excitation energies: 48 1.251667e+00 3.405987e+01 3.640213e+01 8.963072e-01 (0 -> 13)
	1794	+ Excitation energies: 49 1.264234e+00 3.440183e+01 3.604029e+01 9.870390e-01 (0 -> 12)
1795	1795
1796	1796	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1797	1797	Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02

		@@ -1949,7 +1949,7 @@ geometry_end \|
1949	1949	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
1950	1950
1951	1951
1952		- Elapsed time(omp) for the CIS = 0.033511[s].
	1952	+ Elapsed time(omp) for the CIS = 0.033212[s].
1953	1953	******** DONE: MNDO-CIS ********
1954	1954
1955	1955

		@@ -1997,9 +1997,9 @@ geometry_end \|
1997	1997
1998	1998
1999	1999	>>>>> The MolDS finished normally! <<<<<
2000		- >>>>> CPU time: 0.830969[s]. <<<<<
2001		- >>>>> Elapsed time: 1[s]. <<<<<
2002		- >>>>> Elapsed time(OMP): 0.826444[s]. <<<<<
	2000	+ >>>>> CPU time: 0.819976[s]. <<<<<
	2001	+ >>>>> Elapsed time: 0[s]. <<<<<
	2002	+ >>>>> Elapsed time(OMP): 0.815353[s]. <<<<<
2003	2003	>>>>> See you. <<<<<
2004	2004
2005	2005

--- a/test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat

+++ b/test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:39 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -72,30 +72,30 @@ Error in base::MallocerFreer::Malloc: Reaches limit of heap. Change the "limit_h
72	72
73	73	key value pairs:
74	74	backtrace:
75		- 0 molds 0x000000010ef0b077 _ZN10MolDS_base14MolDSException12GetBacktraceEi + 97
76		- 1 molds 0x000000010ef0ae6c _ZN10MolDS_base14MolDSExceptionC1ESs + 180
77		- 2 molds 0x000000010ef1c1ef _ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd + 591
78		- 3 molds 0x000000010ef5c1c0 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m + 96
79		- 4 molds 0x000000010f06d091 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm + 209
80		- 5 molds 0x000000010eff8eda _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm + 246
81		- 6 molds 0x000000010f044a5f _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm + 279
82		- 7 molds 0x000000010f045399 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm + 299
83		- 8 molds 0x000000010f045d80 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm + 316
84		- 9 molds 0x000000010f00348b _ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE + 287
85		- 10 molds 0x000000010f04eaae _ZN8MolDS_md2MD4DoMDEv + 332
86		- 11 molds 0x000000010f074287 _ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb + 301
87		- 12 molds 0x000000010f073781 _ZN10MolDS_base5MolDS3RunEiPPc + 829
88		- 13 molds 0x000000010f076acc main + 1404
89		- 14 libdyld.dylib 0x00007fff94a115fd start + 1
	75	+ 0 molds 0x0000000108d94057 _ZN10MolDS_base14MolDSException12GetBacktraceEi + 97
	76	+ 1 molds 0x0000000108d93e4c _ZN10MolDS_base14MolDSExceptionC1ESs + 180
	77	+ 2 molds 0x0000000108da51c7 _ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd + 591
	78	+ 3 molds 0x0000000108de5360 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m + 96
	79	+ 4 molds 0x0000000108ef6331 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm + 209
	80	+ 5 molds 0x0000000108e17998 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm + 246
	81	+ 6 molds 0x0000000108ece8ff _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm + 279
	82	+ 7 molds 0x0000000108ecf0d9 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm + 299
	83	+ 8 molds 0x0000000108ecf940 _ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm + 316
	84	+ 9 molds 0x0000000108e8ce2b _ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE + 287
	85	+ 10 molds 0x0000000108ed7c2e _ZN8MolDS_md2MD4DoMDEv + 332
	86	+ 11 molds 0x0000000108efd407 _ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb + 301
	87	+ 12 molds 0x0000000108efc901 _ZN10MolDS_base5MolDS3RunEiPPc + 829
	88	+ 13 molds 0x0000000108eff9d8 main + 1404
	89	+ 14 libdyld.dylib 0x00007fff9520b5fd start + 1
90	90	Summary for memory usage:
91	91	Max Heap: 0.091712[MB].
92	92	Current Heap(Leaked): 0.000000[MB].
93	93
94	94
95	95	>>>>> The MolDS finished abnormally.............. <<<<<
96		- >>>>> CPU time: 0.003079[s]. <<<<<
	96	+ >>>>> CPU time: 0.003222[s]. <<<<<
97	97	>>>>> Elapsed time: 0[s]. <<<<<
98		- >>>>> Elapsed time(OMP): 0.00274396[s]. <<<<<
	98	+ >>>>> Elapsed time(OMP): 0.00285792[s]. <<<<<
99	99	>>>>> See you. <<<<<
100	100
101	101

--- a/test/c2h6_pm3_davidsonCIS_singlet.dat

+++ b/test/c2h6_pm3_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:39 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -122,13 +122,13 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
122	122	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
123	123	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
124	124
125		- Elapsed time(omp) for the SCF = 0.015466[s].
	125	+ Elapsed time(omp) for the SCF = 0.011033[s].
126	126	******** DONE: PM3-SCF ********
127	127
128	128
129	129	******** START: PM3-CIS ********
130	130	----------- START: Calculation of the CIS matrix -----------
131		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027265[s].
	131	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.028157[s].
132	132	----------- DONE: Calculation of the CIS matrix -----------
133	133
134	134	====== START: Davidson-CIS =====

		@@ -212,11 +212,11 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
212	212	====== DONE: Davidson-CIS =====
213	213
214	214
215		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
216		- Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8)
217		- Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7)
218		- Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
219		- Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10)
	215	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	216	+ Excitation energies: 1 2.692493e-01 7.326706e+00 1.692237e+02 6.090878e-01 (6 -> 8)
	217	+ Excitation energies: 2 2.853618e-01 7.765152e+00 1.596687e+02 -8.573696e-01 (6 -> 7)
	218	+ Excitation energies: 3 2.895809e-01 7.879962e+00 1.573424e+02 -7.894735e-01 (5 -> 7)
	219	+ Excitation energies: 4 2.934327e-01 7.984775e+00 1.552770e+02 -7.664219e-01 (6 -> 10)
220	220
221	221	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
222	222	Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01

		@@ -239,7 +239,7 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
239	239	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
240	240
241	241
242		- Elapsed time(omp) for the CIS = 0.125724[s].
	242	+ Elapsed time(omp) for the CIS = 0.123403[s].
243	243	******** DONE: PM3-CIS ********
244	244
245	245

		@@ -249,9 +249,9 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
249	249
250	250
251	251	>>>>> The MolDS finished normally! <<<<<
252		- >>>>> CPU time: 0.14421[s]. <<<<<
	252	+ >>>>> CPU time: 0.137417[s]. <<<<<
253	253	>>>>> Elapsed time: 0[s]. <<<<<
254		- >>>>> Elapsed time(OMP): 0.142601[s]. <<<<<
	254	+ >>>>> Elapsed time(OMP): 0.135857[s]. <<<<<
255	255	>>>>> See you. <<<<<
256	256
257	257

--- a/test/c2h6_pm3_davidsonCIS_singlet_force.dat

+++ b/test/c2h6_pm3_davidsonCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:58:59 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:40 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -129,13 +129,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
129	129	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
130	130	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
131	131
132		- Elapsed time(omp) for the SCF = 0.015028[s].
	132	+ Elapsed time(omp) for the SCF = 0.011622[s].
133	133	******** DONE: PM3-SCF ********
134	134
135	135
136	136	******** START: PM3-CIS ********
137	137	----------- START: Calculation of the CIS matrix -----------
138		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027354[s].
	138	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.028322[s].
139	139	----------- DONE: Calculation of the CIS matrix -----------
140	140
141	141	====== START: Davidson-CIS =====

		@@ -219,11 +219,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
219	219	====== DONE: Davidson-CIS =====
220	220
221	221
222		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
223		- Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8)
224		- Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7)
225		- Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
226		- Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10)
	222	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	223	+ Excitation energies: 1 2.692493e-01 7.326706e+00 1.692237e+02 6.090878e-01 (6 -> 8)
	224	+ Excitation energies: 2 2.853618e-01 7.765152e+00 1.596687e+02 -8.573696e-01 (6 -> 7)
	225	+ Excitation energies: 3 2.895809e-01 7.879962e+00 1.573424e+02 -7.894735e-01 (5 -> 7)
	226	+ Excitation energies: 4 2.934327e-01 7.984775e+00 1.552770e+02 -7.664219e-01 (6 -> 10)
227	227
228	228	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
229	229	Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01

		@@ -246,7 +246,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
246	246	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
247	247
248	248
249		- Elapsed time(omp) for the CIS = 0.121641[s].
	249	+ Elapsed time(omp) for the CIS = 0.123432[s].
250	250	******** DONE: PM3-CIS ********
251	251
252	252

		@@ -339,13 +339,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
339	339	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02
340	340	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02
341	341
342		- Elapsed time(omp) for the SCF = 0.004078[s].
	342	+ Elapsed time(omp) for the SCF = 0.004083[s].
343	343	******** DONE: PM3-SCF ********
344	344
345	345
346	346	******** START: PM3-CIS ********
347	347	----------- START: Calculation of the CIS matrix -----------
348		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026926[s].
	348	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027179[s].
349	349	----------- DONE: Calculation of the CIS matrix -----------
350	350
351	351	====== START: Davidson-CIS =====

		@@ -429,11 +429,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
429	429	====== DONE: Davidson-CIS =====
430	430
431	431
432		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
433		- Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8)
434		- Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7)
435		- Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7)
436		- Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10)
	432	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	433	+ Excitation energies: 1 2.692487e-01 7.326689e+00 1.692241e+02 6.091372e-01 (6 -> 8)
	434	+ Excitation energies: 2 2.853613e-01 7.765139e+00 1.596690e+02 -8.574046e-01 (6 -> 7)
	435	+ Excitation energies: 3 2.895797e-01 7.879927e+00 1.573431e+02 -7.895937e-01 (5 -> 7)
	436	+ Excitation energies: 4 2.934328e-01 7.984775e+00 1.552770e+02 -7.664853e-01 (6 -> 10)
437	437
438	438	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
439	439	Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01

		@@ -456,7 +456,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
456	456	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
457	457
458	458
459		- Elapsed time(omp) for the CIS = 0.120222[s].
	459	+ Elapsed time(omp) for the CIS = 0.120278[s].
460	460	******** DONE: PM3-CIS ********
461	461
462	462

		@@ -551,13 +551,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
551	551	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02
552	552	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02
553	553
554		- Elapsed time(omp) for the SCF = 0.004209[s].
	554	+ Elapsed time(omp) for the SCF = 0.004244[s].
555	555	******** DONE: PM3-SCF ********
556	556
557	557
558	558	******** START: PM3-CIS ********
559	559	----------- START: Calculation of the CIS matrix -----------
560		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026942[s].
	560	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027767[s].
561	561	----------- DONE: Calculation of the CIS matrix -----------
562	562
563	563	====== START: Davidson-CIS =====

		@@ -641,11 +641,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
641	641	====== DONE: Davidson-CIS =====
642	642
643	643
644		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
645		- Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8)
646		- Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7)
647		- Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7)
648		- Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10)
	644	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	645	+ Excitation energies: 1 2.692462e-01 7.326622e+00 1.692256e+02 6.092490e-01 (6 -> 8)
	646	+ Excitation energies: 2 2.853596e-01 7.765091e+00 1.596700e+02 -8.574730e-01 (6 -> 7)
	647	+ Excitation energies: 3 2.895754e-01 7.879810e+00 1.573454e+02 -7.898905e-01 (5 -> 7)
	648	+ Excitation energies: 4 2.934324e-01 7.984765e+00 1.552772e+02 -7.666801e-01 (6 -> 10)
649	649
650	650	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
651	651	Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01

		@@ -668,7 +668,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
668	668	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
669	669
670	670
671		- Elapsed time(omp) for the CIS = 0.121339[s].
	671	+ Elapsed time(omp) for the CIS = 0.120858[s].
672	672	******** DONE: PM3-CIS ********
673	673
674	674

		@@ -764,13 +764,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
764	764	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02
765	765	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02
766	766
767		- Elapsed time(omp) for the SCF = 0.004473[s].
	767	+ Elapsed time(omp) for the SCF = 0.004499[s].
768	768	******** DONE: PM3-SCF ********
769	769
770	770
771	771	******** START: PM3-CIS ********
772	772	----------- START: Calculation of the CIS matrix -----------
773		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026952[s].
	773	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027147[s].
774	774	----------- DONE: Calculation of the CIS matrix -----------
775	775
776	776	====== START: Davidson-CIS =====

		@@ -854,11 +854,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
854	854	====== DONE: Davidson-CIS =====
855	855
856	856
857		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
858		- Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8)
859		- Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7)
860		- Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7)
861		- Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10)
	857	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	858	+ Excitation energies: 1 2.692421e-01 7.326508e+00 1.692282e+02 6.094267e-01 (6 -> 8)
	859	+ Excitation energies: 2 2.853566e-01 7.765009e+00 1.596717e+02 -8.575775e-01 (6 -> 7)
	860	+ Excitation energies: 3 2.895681e-01 7.879613e+00 1.573494e+02 -7.903693e-01 (5 -> 7)
	861	+ Excitation energies: 4 2.934317e-01 7.984746e+00 1.552776e+02 -7.670059e-01 (6 -> 10)
862	862
863	863	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
864	864	Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01

		@@ -881,7 +881,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
881	881	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
882	882
883	883
884		- Elapsed time(omp) for the CIS = 0.121039[s].
	884	+ Elapsed time(omp) for the CIS = 0.120319[s].
885	885	******** DONE: PM3-CIS ********
886	886
887	887

		@@ -977,13 +977,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
977	977	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02
978	978	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02
979	979
980		- Elapsed time(omp) for the SCF = 0.004512[s].
	980	+ Elapsed time(omp) for the SCF = 0.004492[s].
981	981	******** DONE: PM3-SCF ********
982	982
983	983
984	984	******** START: PM3-CIS ********
985	985	----------- START: Calculation of the CIS matrix -----------
986		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026824[s].
	986	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027159[s].
987	987	----------- DONE: Calculation of the CIS matrix -----------
988	988
989	989	====== START: Davidson-CIS =====

		@@ -1067,11 +1067,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1067	1067	====== DONE: Davidson-CIS =====
1068	1068
1069	1069
1070		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1071		- Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8)
1072		- Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7)
1073		- Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7)
1074		- Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10)
	1070	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1071	+ Excitation energies: 1 2.692363e-01 7.326352e+00 1.692319e+02 6.096842e-01 (6 -> 8)
	1072	+ Excitation energies: 2 2.853524e-01 7.764896e+00 1.596740e+02 -8.577323e-01 (6 -> 7)
	1073	+ Excitation energies: 3 2.895581e-01 7.879340e+00 1.573548e+02 -7.910549e-01 (5 -> 7)
	1074	+ Excitation energies: 4 2.934308e-01 7.984721e+00 1.552781e+02 -7.674555e-01 (6 -> 10)
1075	1075
1076	1076	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1077	1077	Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02

		@@ -1094,7 +1094,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1094	1094	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
1095	1095
1096	1096
1097		- Elapsed time(omp) for the CIS = 0.122108[s].
	1097	+ Elapsed time(omp) for the CIS = 0.120604[s].
1098	1098	******** DONE: PM3-CIS ********
1099	1099
1100	1100

		@@ -1190,13 +1190,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1190	1190	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02
1191	1191	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02
1192	1192
1193		- Elapsed time(omp) for the SCF = 0.004553[s].
	1193	+ Elapsed time(omp) for the SCF = 0.004554[s].
1194	1194	******** DONE: PM3-SCF ********
1195	1195
1196	1196
1197	1197	******** START: PM3-CIS ********
1198	1198	----------- START: Calculation of the CIS matrix -----------
1199		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027197[s].
	1199	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027328[s].
1200	1200	----------- DONE: Calculation of the CIS matrix -----------
1201	1201
1202	1202	====== START: Davidson-CIS =====

		@@ -1280,11 +1280,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1280	1280	====== DONE: Davidson-CIS =====
1281	1281
1282	1282
1283		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1284		- Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8)
1285		- Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7)
1286		- Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7)
1287		- Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10)
	1283	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1284	+ Excitation energies: 1 2.692289e-01 7.326150e+00 1.692365e+02 6.100144e-01 (6 -> 8)
	1285	+ Excitation energies: 2 2.853470e-01 7.764750e+00 1.596770e+02 -8.579288e-01 (6 -> 7)
	1286	+ Excitation energies: 3 2.895452e-01 7.878989e+00 1.573618e+02 -7.919356e-01 (5 -> 7)
	1287	+ Excitation energies: 4 2.934296e-01 7.984689e+00 1.552787e+02 -7.680278e-01 (6 -> 10)
1288	1288
1289	1289	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1290	1290	Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02

		@@ -1307,7 +1307,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1307	1307	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
1308	1308
1309	1309
1310		- Elapsed time(omp) for the CIS = 0.121353[s].
	1310	+ Elapsed time(omp) for the CIS = 0.121256[s].
1311	1311	******** DONE: PM3-CIS ********
1312	1312
1313	1313

		@@ -1355,9 +1355,9 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1355	1355
1356	1356
1357	1357	>>>>> The MolDS finished normally! <<<<<
1358		- >>>>> CPU time: 1.35378[s]. <<<<<
1359		- >>>>> Elapsed time: 1[s]. <<<<<
1360		- >>>>> Elapsed time(OMP): 1.3491[s]. <<<<<
	1358	+ >>>>> CPU time: 1.34996[s]. <<<<<
	1359	+ >>>>> Elapsed time: 2[s]. <<<<<
	1360	+ >>>>> Elapsed time(OMP): 1.3453[s]. <<<<<
1361	1361	>>>>> See you. <<<<<
1362	1362
1363	1363

--- a/test/c2h6_pm3_directCIS_singlet.dat

+++ b/test/c2h6_pm3_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:0 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:42 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -123,13 +123,13 @@ geometry_end \|
123	123	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
124	124	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
125	125
126		- Elapsed time(omp) for the SCF = 0.015102[s].
	126	+ Elapsed time(omp) for the SCF = 0.011255[s].
127	127	******** DONE: PM3-SCF ********
128	128
129	129
130	130	******** START: PM3-CIS ********
131	131	----------- START: Calculation of the CIS matrix -----------
132		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027325[s].
	132	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027150[s].
133	133	----------- DONE: Calculation of the CIS matrix -----------
134	134
135	135	====== START: Direct-CIS =====

		@@ -137,56 +137,56 @@ geometry_end \|
137	137	====== DONE: Direct-CIS =====
138	138
139	139
140		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
141		- Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8)
142		- Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7)
143		- Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
144		- Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10)
145		- Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12)
146		- Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13)
147		- Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9)
148		- Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7)
149		- Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11)
150		- Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11)
151		- Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9)
152		- Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8)
153		- Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12)
154		- Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12)
155		- Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13)
156		- Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8)
157		- Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9)
158		- Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10)
159		- Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12)
160		- Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13)
161		- Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11)
162		- Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7)
163		- Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7)
164		- Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8)
165		- Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9)
166		- Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8)
167		- Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9)
168		- Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10)
169		- Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10)
170		- Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12)
171		- Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11)
172		- Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11)
173		- Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12)
174		- Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13)
175		- Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13)
176		- Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7)
177		- Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8)
178		- Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9)
179		- Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10)
180		- Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12)
181		- Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11)
182		- Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13)
183		- Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7)
184		- Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8)
185		- Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9)
186		- Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10)
187		- Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11)
188		- Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12)
189		- Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13)
	140	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	141	+ Excitation energies: 1 2.692493e-01 7.326706e+00 1.692237e+02 -6.090879e-01 (6 -> 8)
	142	+ Excitation energies: 2 2.853618e-01 7.765152e+00 1.596687e+02 8.573696e-01 (6 -> 7)
	143	+ Excitation energies: 3 2.895809e-01 7.879962e+00 1.573424e+02 -7.894735e-01 (5 -> 7)
	144	+ Excitation energies: 4 2.934327e-01 7.984775e+00 1.552770e+02 7.664218e-01 (6 -> 10)
	145	+ Excitation energies: 5 2.951240e-01 8.030797e+00 1.543872e+02 5.755698e-01 (6 -> 12)
	146	+ Excitation energies: 6 3.012362e-01 8.197119e+00 1.512546e+02 5.901889e-01 (5 -> 13)
	147	+ Excitation energies: 7 3.232280e-01 8.795551e+00 1.409636e+02 7.109278e-01 (6 -> 9)
	148	+ Excitation energies: 8 3.247585e-01 8.837200e+00 1.402992e+02 8.508117e-01 (4 -> 7)
	149	+ Excitation energies: 9 3.350517e-01 9.117294e+00 1.359890e+02 8.497680e-01 (6 -> 11)
	150	+ Excitation energies: 10 3.402924e-01 9.259902e+00 1.338947e+02 8.920155e-01 (5 -> 11)
	151	+ Excitation energies: 11 3.425944e-01 9.322544e+00 1.329950e+02 5.908558e-01 (5 -> 9)
	152	+ Excitation energies: 12 3.464747e-01 9.428131e+00 1.315056e+02 5.803904e-01 (5 -> 8)
	153	+ Excitation energies: 13 3.490881e-01 9.499246e+00 1.305211e+02 6.903454e-01 (5 -> 12)
	154	+ Excitation energies: 14 3.606868e-01 9.814866e+00 1.263239e+02 5.942548e-01 (6 -> 12)
	155	+ Excitation energies: 15 3.618430e-01 9.846328e+00 1.259203e+02 6.409886e-01 (6 -> 13)
	156	+ Excitation energies: 16 3.879885e-01 1.055779e+01 1.174348e+02 8.831510e-01 (4 -> 8)
	157	+ Excitation energies: 17 3.940770e-01 1.072347e+01 1.156205e+02 8.997927e-01 (4 -> 9)
	158	+ Excitation energies: 18 4.002150e-01 1.089049e+01 1.138472e+02 8.967807e-01 (4 -> 10)
	159	+ Excitation energies: 19 4.018487e-01 1.093495e+01 1.133844e+02 9.719655e-01 (4 -> 12)
	160	+ Excitation energies: 20 4.052586e-01 1.102774e+01 1.124303e+02 9.665813e-01 (4 -> 13)
	161	+ Excitation energies: 21 4.123003e-01 1.121935e+01 1.105101e+02 8.585628e-01 (4 -> 11)
	162	+ Excitation energies: 22 4.336865e-01 1.180131e+01 1.050606e+02 -7.758796e-01 (3 -> 7)
	163	+ Excitation energies: 23 4.391969e-01 1.195125e+01 1.037424e+02 7.673005e-01 (2 -> 7)
	164	+ Excitation energies: 24 4.635314e-01 1.261343e+01 9.829616e+01 8.269670e-01 (3 -> 8)
	165	+ Excitation energies: 25 4.691340e-01 1.276589e+01 9.712227e+01 7.569170e-01 (3 -> 9)
	166	+ Excitation energies: 26 4.719833e-01 1.284342e+01 9.653595e+01 7.527175e-01 (2 -> 8)
	167	+ Excitation energies: 27 4.755831e-01 1.294138e+01 9.580526e+01 8.423186e-01 (2 -> 9)
	168	+ Excitation energies: 28 4.765290e-01 1.296712e+01 9.561509e+01 8.264832e-01 (3 -> 10)
	169	+ Excitation energies: 29 4.811608e-01 1.309316e+01 9.469466e+01 6.626313e-01 (2 -> 10)
	170	+ Excitation energies: 30 4.873764e-01 1.326229e+01 9.348700e+01 5.356953e-01 (3 -> 12)
	171	+ Excitation energies: 31 4.887782e-01 1.330044e+01 9.321889e+01 7.903449e-01 (3 -> 11)
	172	+ Excitation energies: 32 4.931974e-01 1.342069e+01 9.238361e+01 8.266399e-01 (2 -> 11)
	173	+ Excitation energies: 33 4.949827e-01 1.346927e+01 9.205041e+01 -7.421999e-01 (2 -> 12)
	174	+ Excitation energies: 34 5.032875e-01 1.369526e+01 9.053147e+01 7.210432e-01 (2 -> 13)
	175	+ Excitation energies: 35 5.036422e-01 1.370491e+01 9.046772e+01 6.324255e-01 (3 -> 13)
	176	+ Excitation energies: 36 7.092532e-01 1.929992e+01 6.424132e+01 9.173550e-01 (1 -> 7)
	177	+ Excitation energies: 37 7.140467e-01 1.943036e+01 6.381005e+01 9.307018e-01 (1 -> 8)
	178	+ Excitation energies: 38 7.171695e-01 1.951533e+01 6.353220e+01 9.462074e-01 (1 -> 9)
	179	+ Excitation energies: 39 7.269535e-01 1.978157e+01 6.267713e+01 9.547449e-01 (1 -> 10)
	180	+ Excitation energies: 40 7.439535e-01 2.024417e+01 6.124491e+01 9.833087e-01 (1 -> 12)
	181	+ Excitation energies: 41 7.468233e-01 2.032226e+01 6.100956e+01 9.741888e-01 (1 -> 11)
	182	+ Excitation energies: 42 7.477853e-01 2.034844e+01 6.093108e+01 9.754320e-01 (1 -> 13)
	183	+ Excitation energies: 43 1.107625e+00 3.014025e+01 4.113609e+01 -7.755024e-01 (0 -> 7)
	184	+ Excitation energies: 44 1.149009e+00 3.126638e+01 3.965448e+01 9.354525e-01 (0 -> 8)
	185	+ Excitation energies: 45 1.152999e+00 3.137495e+01 3.951726e+01 9.464152e-01 (0 -> 9)
	186	+ Excitation energies: 46 1.162344e+00 3.162924e+01 3.919955e+01 9.557928e-01 (0 -> 10)
	187	+ Excitation energies: 47 1.171343e+00 3.187412e+01 3.889839e+01 8.386448e-01 (0 -> 11)
	188	+ Excitation energies: 48 1.176330e+00 3.200982e+01 3.873350e+01 9.933799e-01 (0 -> 12)
	189	+ Excitation energies: 49 1.181425e+00 3.214846e+01 3.856646e+01 9.928423e-01 (0 -> 13)
190	190
191	191	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
192	192	Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01

		@@ -382,7 +382,7 @@ geometry_end \|
382	382	Unpaired electron population: 20 7 H 2.323780e-01
383	383
384	384
385		- Elapsed time(omp) for the CIS = 0.038700[s].
	385	+ Elapsed time(omp) for the CIS = 0.038840[s].
386	386	******** DONE: PM3-CIS ********
387	387
388	388

		@@ -392,9 +392,9 @@ geometry_end \|
392	392
393	393
394	394	>>>>> The MolDS finished normally! <<<<<
395		- >>>>> CPU time: 0.056819[s]. <<<<<
	395	+ >>>>> CPU time: 0.053166[s]. <<<<<
396	396	>>>>> Elapsed time: 0[s]. <<<<<
397		- >>>>> Elapsed time(OMP): 0.0552649[s]. <<<<<
	397	+ >>>>> Elapsed time(OMP): 0.0515552[s]. <<<<<
398	398	>>>>> See you. <<<<<
399	399
400	400

--- a/test/c2h6_pm3_directCIS_singlet_MC.dat

+++ b/test/c2h6_pm3_directCIS_singlet_MC.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:0 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:42 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -128,13 +128,13 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
128	128	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
129	129	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
130	130
131		- Elapsed time(omp) for the SCF = 0.014540[s].
	131	+ Elapsed time(omp) for the SCF = 0.011377[s].
132	132	******** DONE: PM3-SCF ********
133	133
134	134
135	135	******** START: PM3-CIS ********
136	136	----------- START: Calculation of the CIS matrix -----------
137		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027087[s].
	137	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027779[s].
138	138	----------- DONE: Calculation of the CIS matrix -----------
139	139
140	140	====== START: Direct-CIS =====

		@@ -142,56 +142,56 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
142	142	====== DONE: Direct-CIS =====
143	143
144	144
145		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
146		- Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8)
147		- Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7)
148		- Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
149		- Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10)
150		- Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12)
151		- Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13)
152		- Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9)
153		- Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7)
154		- Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11)
155		- Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11)
156		- Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9)
157		- Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8)
158		- Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12)
159		- Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12)
160		- Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13)
161		- Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8)
162		- Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9)
163		- Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10)
164		- Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12)
165		- Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13)
166		- Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11)
167		- Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7)
168		- Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7)
169		- Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8)
170		- Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9)
171		- Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8)
172		- Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9)
173		- Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10)
174		- Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10)
175		- Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12)
176		- Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11)
177		- Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11)
178		- Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12)
179		- Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13)
180		- Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13)
181		- Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7)
182		- Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8)
183		- Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9)
184		- Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10)
185		- Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12)
186		- Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11)
187		- Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13)
188		- Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7)
189		- Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8)
190		- Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9)
191		- Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10)
192		- Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11)
193		- Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12)
194		- Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13)
	145	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	146	+ Excitation energies: 1 2.692493e-01 7.326706e+00 1.692237e+02 -6.090879e-01 (6 -> 8)
	147	+ Excitation energies: 2 2.853618e-01 7.765152e+00 1.596687e+02 8.573696e-01 (6 -> 7)
	148	+ Excitation energies: 3 2.895809e-01 7.879962e+00 1.573424e+02 -7.894735e-01 (5 -> 7)
	149	+ Excitation energies: 4 2.934327e-01 7.984775e+00 1.552770e+02 7.664218e-01 (6 -> 10)
	150	+ Excitation energies: 5 2.951240e-01 8.030797e+00 1.543872e+02 5.755698e-01 (6 -> 12)
	151	+ Excitation energies: 6 3.012362e-01 8.197119e+00 1.512546e+02 5.901889e-01 (5 -> 13)
	152	+ Excitation energies: 7 3.232280e-01 8.795551e+00 1.409636e+02 7.109278e-01 (6 -> 9)
	153	+ Excitation energies: 8 3.247585e-01 8.837200e+00 1.402992e+02 8.508117e-01 (4 -> 7)
	154	+ Excitation energies: 9 3.350517e-01 9.117294e+00 1.359890e+02 8.497680e-01 (6 -> 11)
	155	+ Excitation energies: 10 3.402924e-01 9.259902e+00 1.338947e+02 8.920155e-01 (5 -> 11)
	156	+ Excitation energies: 11 3.425944e-01 9.322544e+00 1.329950e+02 5.908558e-01 (5 -> 9)
	157	+ Excitation energies: 12 3.464747e-01 9.428131e+00 1.315056e+02 5.803904e-01 (5 -> 8)
	158	+ Excitation energies: 13 3.490881e-01 9.499246e+00 1.305211e+02 6.903454e-01 (5 -> 12)
	159	+ Excitation energies: 14 3.606868e-01 9.814866e+00 1.263239e+02 5.942548e-01 (6 -> 12)
	160	+ Excitation energies: 15 3.618430e-01 9.846328e+00 1.259203e+02 6.409886e-01 (6 -> 13)
	161	+ Excitation energies: 16 3.879885e-01 1.055779e+01 1.174348e+02 8.831510e-01 (4 -> 8)
	162	+ Excitation energies: 17 3.940770e-01 1.072347e+01 1.156205e+02 8.997927e-01 (4 -> 9)
	163	+ Excitation energies: 18 4.002150e-01 1.089049e+01 1.138472e+02 8.967807e-01 (4 -> 10)
	164	+ Excitation energies: 19 4.018487e-01 1.093495e+01 1.133844e+02 9.719655e-01 (4 -> 12)
	165	+ Excitation energies: 20 4.052586e-01 1.102774e+01 1.124303e+02 9.665813e-01 (4 -> 13)
	166	+ Excitation energies: 21 4.123003e-01 1.121935e+01 1.105101e+02 8.585628e-01 (4 -> 11)
	167	+ Excitation energies: 22 4.336865e-01 1.180131e+01 1.050606e+02 -7.758796e-01 (3 -> 7)
	168	+ Excitation energies: 23 4.391969e-01 1.195125e+01 1.037424e+02 7.673005e-01 (2 -> 7)
	169	+ Excitation energies: 24 4.635314e-01 1.261343e+01 9.829616e+01 8.269670e-01 (3 -> 8)
	170	+ Excitation energies: 25 4.691340e-01 1.276589e+01 9.712227e+01 7.569170e-01 (3 -> 9)
	171	+ Excitation energies: 26 4.719833e-01 1.284342e+01 9.653595e+01 7.527175e-01 (2 -> 8)
	172	+ Excitation energies: 27 4.755831e-01 1.294138e+01 9.580526e+01 8.423186e-01 (2 -> 9)
	173	+ Excitation energies: 28 4.765290e-01 1.296712e+01 9.561509e+01 8.264832e-01 (3 -> 10)
	174	+ Excitation energies: 29 4.811608e-01 1.309316e+01 9.469466e+01 6.626313e-01 (2 -> 10)
	175	+ Excitation energies: 30 4.873764e-01 1.326229e+01 9.348700e+01 5.356953e-01 (3 -> 12)
	176	+ Excitation energies: 31 4.887782e-01 1.330044e+01 9.321889e+01 7.903449e-01 (3 -> 11)
	177	+ Excitation energies: 32 4.931974e-01 1.342069e+01 9.238361e+01 8.266399e-01 (2 -> 11)
	178	+ Excitation energies: 33 4.949827e-01 1.346927e+01 9.205041e+01 -7.421999e-01 (2 -> 12)
	179	+ Excitation energies: 34 5.032875e-01 1.369526e+01 9.053147e+01 7.210432e-01 (2 -> 13)
	180	+ Excitation energies: 35 5.036422e-01 1.370491e+01 9.046772e+01 6.324255e-01 (3 -> 13)
	181	+ Excitation energies: 36 7.092532e-01 1.929992e+01 6.424132e+01 9.173550e-01 (1 -> 7)
	182	+ Excitation energies: 37 7.140467e-01 1.943036e+01 6.381005e+01 9.307018e-01 (1 -> 8)
	183	+ Excitation energies: 38 7.171695e-01 1.951533e+01 6.353220e+01 9.462074e-01 (1 -> 9)
	184	+ Excitation energies: 39 7.269535e-01 1.978157e+01 6.267713e+01 9.547449e-01 (1 -> 10)
	185	+ Excitation energies: 40 7.439535e-01 2.024417e+01 6.124491e+01 9.833087e-01 (1 -> 12)
	186	+ Excitation energies: 41 7.468233e-01 2.032226e+01 6.100956e+01 9.741888e-01 (1 -> 11)
	187	+ Excitation energies: 42 7.477853e-01 2.034844e+01 6.093108e+01 9.754320e-01 (1 -> 13)
	188	+ Excitation energies: 43 1.107625e+00 3.014025e+01 4.113609e+01 -7.755024e-01 (0 -> 7)
	189	+ Excitation energies: 44 1.149009e+00 3.126638e+01 3.965448e+01 9.354525e-01 (0 -> 8)
	190	+ Excitation energies: 45 1.152999e+00 3.137495e+01 3.951726e+01 9.464152e-01 (0 -> 9)
	191	+ Excitation energies: 46 1.162344e+00 3.162924e+01 3.919955e+01 9.557928e-01 (0 -> 10)
	192	+ Excitation energies: 47 1.171343e+00 3.187412e+01 3.889839e+01 8.386448e-01 (0 -> 11)
	193	+ Excitation energies: 48 1.176330e+00 3.200982e+01 3.873350e+01 9.933799e-01 (0 -> 12)
	194	+ Excitation energies: 49 1.181425e+00 3.214846e+01 3.856646e+01 9.928423e-01 (0 -> 13)
195	195
196	196	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
197	197	Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01

		@@ -349,7 +349,7 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
349	349	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
350	350
351	351
352		- Elapsed time(omp) for the CIS = 0.033921[s].
	352	+ Elapsed time(omp) for the CIS = 0.034126[s].
353	353	******** DONE: PM3-CIS ********
354	354
355	355

		@@ -438,13 +438,13 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
438	438	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02
439	439	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02
440	440
441		- Elapsed time(omp) for the SCF = 0.006650[s].
	441	+ Elapsed time(omp) for the SCF = 0.006497[s].
442	442	******** DONE: PM3-SCF ********
443	443
444	444
445	445	******** START: PM3-CIS ********
446	446	----------- START: Calculation of the CIS matrix -----------
447		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027335[s].
	447	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027521[s].
448	448	----------- DONE: Calculation of the CIS matrix -----------
449	449
450	450	====== START: Direct-CIS =====

		@@ -452,56 +452,56 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
452	452	====== DONE: Direct-CIS =====
453	453
454	454
455		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
456		- Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9)
457		- Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7)
458		- Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7)
459		- Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10)
460		- Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10)
461		- Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13)
462		- Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9)
463		- Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7)
464		- Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11)
465		- Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11)
466		- Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9)
467		- Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8)
468		- Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12)
469		- Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13)
470		- Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12)
471		- Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8)
472		- Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9)
473		- Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10)
474		- Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12)
475		- Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13)
476		- Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11)
477		- Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7)
478		- Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7)
479		- Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8)
480		- Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8)
481		- Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9)
482		- Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9)
483		- Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10)
484		- Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10)
485		- Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12)
486		- Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11)
487		- Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11)
488		- Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12)
489		- Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13)
490		- Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13)
491		- Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7)
492		- Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8)
493		- Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9)
494		- Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10)
495		- Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12)
496		- Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13)
497		- Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11)
498		- Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7)
499		- Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8)
500		- Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9)
501		- Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10)
502		- Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11)
503		- Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12)
504		- Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13)
	455	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	456	+ Excitation energies: 1 2.698368e-01 7.342693e+00 1.688552e+02 5.552405e-01 (5 -> 9)
	457	+ Excitation energies: 2 2.864341e-01 7.794330e+00 1.590710e+02 8.194365e-01 (6 -> 7)
	458	+ Excitation energies: 3 2.892145e-01 7.869989e+00 1.575418e+02 7.181694e-01 (5 -> 7)
	459	+ Excitation energies: 4 2.944230e-01 8.011721e+00 1.547548e+02 -6.347186e-01 (6 -> 10)
	460	+ Excitation energies: 5 2.969906e-01 8.081590e+00 1.534168e+02 4.555720e-01 (5 -> 10)
	461	+ Excitation energies: 6 3.008738e-01 8.187259e+00 1.514368e+02 5.779903e-01 (5 -> 13)
	462	+ Excitation energies: 7 3.245130e-01 8.830519e+00 1.404054e+02 -6.522664e-01 (6 -> 9)
	463	+ Excitation energies: 8 3.251790e-01 8.848643e+00 1.401178e+02 -7.939783e-01 (4 -> 7)
	464	+ Excitation energies: 9 3.366993e-01 9.162126e+00 1.353236e+02 8.261022e-01 (6 -> 11)
	465	+ Excitation energies: 10 3.398507e-01 9.247883e+00 1.340687e+02 8.753582e-01 (5 -> 11)
	466	+ Excitation energies: 11 3.435659e-01 9.348978e+00 1.326190e+02 4.637147e-01 (5 -> 9)
	467	+ Excitation energies: 12 3.477066e-01 9.461653e+00 1.310397e+02 4.665513e-01 (6 -> 8)
	468	+ Excitation energies: 13 3.505407e-01 9.538774e+00 1.299802e+02 6.614689e-01 (5 -> 12)
	469	+ Excitation energies: 14 3.617243e-01 9.843099e+00 1.259616e+02 5.710785e-01 (6 -> 13)
	470	+ Excitation energies: 15 3.640292e-01 9.905819e+00 1.251640e+02 5.546098e-01 (6 -> 12)
	471	+ Excitation energies: 16 3.895481e-01 1.060023e+01 1.169647e+02 8.075113e-01 (4 -> 8)
	472	+ Excitation energies: 17 3.943489e-01 1.073087e+01 1.155407e+02 8.900738e-01 (4 -> 9)
	473	+ Excitation energies: 18 4.011423e-01 1.091573e+01 1.135840e+02 8.252666e-01 (4 -> 10)
	474	+ Excitation energies: 19 4.046667e-01 1.101163e+01 1.125948e+02 8.634860e-01 (4 -> 12)
	475	+ Excitation energies: 20 4.055085e-01 1.103453e+01 1.123611e+02 9.518572e-01 (4 -> 13)
	476	+ Excitation energies: 21 4.140163e-01 1.126605e+01 1.100521e+02 8.115755e-01 (4 -> 11)
	477	+ Excitation energies: 22 4.357182e-01 1.185659e+01 1.045707e+02 -7.237143e-01 (3 -> 7)
	478	+ Excitation energies: 23 4.383690e-01 1.192872e+01 1.039384e+02 -7.171431e-01 (2 -> 7)
	479	+ Excitation energies: 24 4.663472e-01 1.269006e+01 9.770265e+01 7.150952e-01 (3 -> 8)
	480	+ Excitation energies: 25 4.704169e-01 1.280080e+01 9.685741e+01 6.390093e-01 (2 -> 8)
	481	+ Excitation energies: 26 4.732044e-01 1.287665e+01 9.628684e+01 6.887897e-01 (3 -> 9)
	482	+ Excitation energies: 27 4.754722e-01 1.293836e+01 9.582760e+01 8.239125e-01 (2 -> 9)
	483	+ Excitation energies: 28 4.792380e-01 1.304083e+01 9.507460e+01 7.463848e-01 (3 -> 10)
	484	+ Excitation energies: 29 4.830805e-01 1.314539e+01 9.431837e+01 7.039680e-01 (2 -> 10)
	485	+ Excitation energies: 30 4.885943e-01 1.329543e+01 9.325398e+01 5.461084e-01 (3 -> 12)
	486	+ Excitation energies: 31 4.916764e-01 1.337930e+01 9.266941e+01 7.951187e-01 (3 -> 11)
	487	+ Excitation energies: 32 4.931322e-01 1.341892e+01 9.239583e+01 8.122888e-01 (2 -> 11)
	488	+ Excitation energies: 33 4.970904e-01 1.352663e+01 9.166012e+01 -7.257111e-01 (2 -> 12)
	489	+ Excitation energies: 34 5.041323e-01 1.371825e+01 9.037977e+01 6.667655e-01 (2 -> 13)
	490	+ Excitation energies: 35 5.056855e-01 1.376051e+01 9.010217e+01 5.800410e-01 (3 -> 13)
	491	+ Excitation energies: 36 7.121759e-01 1.937945e+01 6.397767e+01 8.826177e-01 (1 -> 7)
	492	+ Excitation energies: 37 7.179589e-01 1.953681e+01 6.346235e+01 8.833470e-01 (1 -> 8)
	493	+ Excitation energies: 38 7.199055e-01 1.958978e+01 6.329075e+01 9.326115e-01 (1 -> 9)
	494	+ Excitation energies: 39 7.306617e-01 1.988248e+01 6.235903e+01 9.270980e-01 (1 -> 10)
	495	+ Excitation energies: 40 7.479971e-01 2.035420e+01 6.091382e+01 8.028363e-01 (1 -> 12)
	496	+ Excitation energies: 41 7.502351e-01 2.041510e+01 6.073211e+01 7.138269e-01 (1 -> 13)
	497	+ Excitation energies: 42 7.505546e-01 2.042379e+01 6.070626e+01 6.571975e-01 (1 -> 11)
	498	+ Excitation energies: 43 1.111090e+00 3.023454e+01 4.100780e+01 -7.233280e-01 (0 -> 7)
	499	+ Excitation energies: 44 1.153561e+00 3.139024e+01 3.949801e+01 8.588259e-01 (0 -> 8)
	500	+ Excitation energies: 45 1.156542e+00 3.147136e+01 3.939620e+01 9.350851e-01 (0 -> 9)
	501	+ Excitation energies: 46 1.166756e+00 3.174930e+01 3.905132e+01 9.249432e-01 (0 -> 10)
	502	+ Excitation energies: 47 1.175528e+00 3.198801e+01 3.875990e+01 8.493298e-01 (0 -> 11)
	503	+ Excitation energies: 48 1.181629e+00 3.215403e+01 3.855978e+01 9.818218e-01 (0 -> 12)
	504	+ Excitation energies: 49 1.184753e+00 3.223904e+01 3.845809e+01 9.851069e-01 (0 -> 13)
505	505
506	506	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
507	507	Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01

		@@ -659,7 +659,7 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
659	659	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
660	660
661	661
662		- Elapsed time(omp) for the CIS = 0.033669[s].
	662	+ Elapsed time(omp) for the CIS = 0.034145[s].
663	663	******** DONE: PM3-CIS ********
664	664
665	665

		@@ -744,13 +744,13 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
744	744	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02
745	745	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02
746	746
747		- Elapsed time(omp) for the SCF = 0.005479[s].
	747	+ Elapsed time(omp) for the SCF = 0.005468[s].
748	748	******** DONE: PM3-SCF ********
749	749
750	750
751	751	******** START: PM3-CIS ********
752	752	----------- START: Calculation of the CIS matrix -----------
753		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026877[s].
	753	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027530[s].
754	754	----------- DONE: Calculation of the CIS matrix -----------
755	755
756	756	====== START: Direct-CIS =====

		@@ -758,56 +758,56 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
758	758	====== DONE: Direct-CIS =====
759	759
760	760
761		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
762		- Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9)
763		- Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7)
764		- Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8)
765		- Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10)
766		- Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10)
767		- Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13)
768		- Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9)
769		- Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7)
770		- Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11)
771		- Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11)
772		- Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7)
773		- Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8)
774		- Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12)
775		- Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13)
776		- Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12)
777		- Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8)
778		- Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9)
779		- Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10)
780		- Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12)
781		- Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13)
782		- Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11)
783		- Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7)
784		- Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7)
785		- Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8)
786		- Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8)
787		- Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9)
788		- Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9)
789		- Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10)
790		- Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10)
791		- Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13)
792		- Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11)
793		- Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11)
794		- Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12)
795		- Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13)
796		- Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13)
797		- Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7)
798		- Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8)
799		- Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9)
800		- Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10)
801		- Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11)
802		- Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13)
803		- Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11)
804		- Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7)
805		- Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8)
806		- Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9)
807		- Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10)
808		- Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11)
809		- Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12)
810		- Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13)
	761	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	762	+ Excitation energies: 1 2.694214e-01 7.331389e+00 1.691156e+02 5.600218e-01 (5 -> 9)
	763	+ Excitation energies: 2 2.862561e-01 7.789487e+00 1.591699e+02 7.919800e-01 (6 -> 7)
	764	+ Excitation energies: 3 2.888398e-01 7.859794e+00 1.577461e+02 6.507762e-01 (5 -> 8)
	765	+ Excitation energies: 4 2.928925e-01 7.970074e+00 1.555634e+02 6.780659e-01 (6 -> 10)
	766	+ Excitation energies: 5 2.971947e-01 8.087145e+00 1.533115e+02 -5.443795e-01 (5 -> 10)
	767	+ Excitation energies: 6 3.006958e-01 8.182413e+00 1.515264e+02 5.777174e-01 (5 -> 13)
	768	+ Excitation energies: 7 3.238145e-01 8.811512e+00 1.407082e+02 -6.466067e-01 (6 -> 9)
	769	+ Excitation energies: 8 3.247137e-01 8.835980e+00 1.403186e+02 -6.969252e-01 (4 -> 7)
	770	+ Excitation energies: 9 3.363894e-01 9.153694e+00 1.354483e+02 8.090308e-01 (6 -> 11)
	771	+ Excitation energies: 10 3.392399e-01 9.231262e+00 1.343101e+02 8.879933e-01 (5 -> 11)
	772	+ Excitation energies: 11 3.423464e-01 9.315793e+00 1.330914e+02 5.805013e-01 (5 -> 7)
	773	+ Excitation energies: 12 3.476711e-01 9.460688e+00 1.310530e+02 5.419520e-01 (6 -> 8)
	774	+ Excitation energies: 13 3.499666e-01 9.523151e+00 1.301935e+02 6.853858e-01 (5 -> 12)
	775	+ Excitation energies: 14 3.607670e-01 9.817050e+00 1.262958e+02 6.490826e-01 (6 -> 13)
	776	+ Excitation energies: 15 3.635826e-01 9.893664e+00 1.253178e+02 6.302382e-01 (6 -> 12)
	777	+ Excitation energies: 16 3.884861e-01 1.057133e+01 1.172844e+02 6.901595e-01 (4 -> 8)
	778	+ Excitation energies: 17 3.937076e-01 1.071341e+01 1.157289e+02 8.811948e-01 (4 -> 9)
	779	+ Excitation energies: 18 3.993771e-01 1.086769e+01 1.140861e+02 8.097320e-01 (4 -> 10)
	780	+ Excitation energies: 19 4.038378e-01 1.098907e+01 1.128259e+02 -8.138510e-01 (4 -> 12)
	781	+ Excitation energies: 20 4.047086e-01 1.101277e+01 1.125831e+02 9.354757e-01 (4 -> 13)
	782	+ Excitation energies: 21 4.127465e-01 1.123149e+01 1.103907e+02 7.651660e-01 (4 -> 11)
	783	+ Excitation energies: 22 4.363582e-01 1.187401e+01 1.044173e+02 -6.201422e-01 (3 -> 7)
	784	+ Excitation energies: 23 4.379067e-01 1.191614e+01 1.040481e+02 -6.061972e-01 (2 -> 7)
	785	+ Excitation energies: 24 4.654511e-01 1.266567e+01 9.789076e+01 6.400044e-01 (3 -> 8)
	786	+ Excitation energies: 25 4.694022e-01 1.277319e+01 9.706678e+01 6.182859e-01 (2 -> 8)
	787	+ Excitation energies: 26 4.730598e-01 1.287272e+01 9.631628e+01 5.543211e-01 (3 -> 9)
	788	+ Excitation energies: 27 4.747342e-01 1.291828e+01 9.597657e+01 6.297645e-01 (2 -> 9)
	789	+ Excitation energies: 28 4.780431e-01 1.300832e+01 9.531224e+01 7.606345e-01 (3 -> 10)
	790	+ Excitation energies: 29 4.823126e-01 1.312450e+01 9.446853e+01 7.729410e-01 (2 -> 10)
	791	+ Excitation energies: 30 4.884643e-01 1.329190e+01 9.327880e+01 5.913022e-01 (2 -> 13)
	792	+ Excitation energies: 31 4.914566e-01 1.337332e+01 9.271086e+01 8.137395e-01 (2 -> 11)
	793	+ Excitation energies: 32 4.920128e-01 1.338846e+01 9.260604e+01 7.543279e-01 (3 -> 11)
	794	+ Excitation energies: 33 4.970121e-01 1.352450e+01 9.167455e+01 8.239592e-01 (2 -> 12)
	795	+ Excitation energies: 34 5.036307e-01 1.370460e+01 9.046978e+01 6.889459e-01 (3 -> 13)
	796	+ Excitation energies: 35 5.058309e-01 1.376447e+01 9.007627e+01 5.391790e-01 (2 -> 13)
	797	+ Excitation energies: 36 7.103714e-01 1.933034e+01 6.414020e+01 -7.705845e-01 (1 -> 7)
	798	+ Excitation energies: 37 7.158906e-01 1.948053e+01 6.364570e+01 7.601948e-01 (1 -> 8)
	799	+ Excitation energies: 38 7.178833e-01 1.953476e+01 6.346903e+01 9.323925e-01 (1 -> 9)
	800	+ Excitation energies: 39 7.281259e-01 1.981347e+01 6.257621e+01 9.146641e-01 (1 -> 10)
	801	+ Excitation energies: 40 7.455815e-01 2.028847e+01 6.111118e+01 -7.045074e-01 (1 -> 11)
	802	+ Excitation energies: 41 7.481821e-01 2.035923e+01 6.089876e+01 8.871446e-01 (1 -> 13)
	803	+ Excitation energies: 42 7.486327e-01 2.037149e+01 6.086210e+01 6.412302e-01 (1 -> 11)
	804	+ Excitation energies: 43 1.110002e+00 3.020493e+01 4.104800e+01 -6.139840e-01 (0 -> 7)
	805	+ Excitation energies: 44 1.151697e+00 3.133953e+01 3.956192e+01 7.288932e-01 (0 -> 8)
	806	+ Excitation energies: 45 1.155332e+00 3.143844e+01 3.943746e+01 9.305386e-01 (0 -> 9)
	807	+ Excitation energies: 46 1.164631e+00 3.169148e+01 3.912257e+01 9.219444e-01 (0 -> 10)
	808	+ Excitation energies: 47 1.173764e+00 3.194000e+01 3.881816e+01 8.458764e-01 (0 -> 11)
	809	+ Excitation energies: 48 1.180585e+00 3.212560e+01 3.859390e+01 9.759942e-01 (0 -> 12)
	810	+ Excitation energies: 49 1.183468e+00 3.220405e+01 3.849988e+01 9.824966e-01 (0 -> 13)
811	811
812	812	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
813	813	Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01

		@@ -965,7 +965,7 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
965	965	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
966	966
967	967
968		- Elapsed time(omp) for the CIS = 0.033195[s].
	968	+ Elapsed time(omp) for the CIS = 0.033812[s].
969	969	******** DONE: PM3-CIS ********
970	970
971	971

		@@ -1050,13 +1050,13 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1050	1050	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02
1051	1051	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02
1052	1052
1053		- Elapsed time(omp) for the SCF = 0.005469[s].
	1053	+ Elapsed time(omp) for the SCF = 0.005500[s].
1054	1054	******** DONE: PM3-SCF ********
1055	1055
1056	1056
1057	1057	******** START: PM3-CIS ********
1058	1058	----------- START: Calculation of the CIS matrix -----------
1059		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026873[s].
	1059	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027088[s].
1060	1060	----------- DONE: Calculation of the CIS matrix -----------
1061	1061
1062	1062	====== START: Direct-CIS =====

		@@ -1064,56 +1064,56 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1064	1064	====== DONE: Direct-CIS =====
1065	1065
1066	1066
1067		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1068		- Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7)
1069		- Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7)
1070		- Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8)
1071		- Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10)
1072		- Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10)
1073		- Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13)
1074		- Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7)
1075		- Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8)
1076		- Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11)
1077		- Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11)
1078		- Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11)
1079		- Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8)
1080		- Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12)
1081		- Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13)
1082		- Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12)
1083		- Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7)
1084		- Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9)
1085		- Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10)
1086		- Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12)
1087		- Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13)
1088		- Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11)
1089		- Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8)
1090		- Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8)
1091		- Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7)
1092		- Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7)
1093		- Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10)
1094		- Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9)
1095		- Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9)
1096		- Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10)
1097		- Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12)
1098		- Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11)
1099		- Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11)
1100		- Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12)
1101		- Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13)
1102		- Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13)
1103		- Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7)
1104		- Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8)
1105		- Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9)
1106		- Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10)
1107		- Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12)
1108		- Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11)
1109		- Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13)
1110		- Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8)
1111		- Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7)
1112		- Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9)
1113		- Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10)
1114		- Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11)
1115		- Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12)
1116		- Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13)
	1067	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1068	+ Excitation energies: 1 2.682575e-01 7.299715e+00 1.698494e+02 5.466365e-01 (6 -> 7)
	1069	+ Excitation energies: 2 2.836521e-01 7.718629e+00 1.606311e+02 -6.689506e-01 (6 -> 7)
	1070	+ Excitation energies: 3 2.888932e-01 7.861246e+00 1.577170e+02 7.503295e-01 (5 -> 8)
	1071	+ Excitation energies: 4 2.911619e-01 7.922982e+00 1.564881e+02 6.525064e-01 (6 -> 10)
	1072	+ Excitation energies: 5 2.966696e-01 8.072855e+00 1.535828e+02 4.717193e-01 (5 -> 10)
	1073	+ Excitation energies: 6 3.007887e-01 8.184941e+00 1.514797e+02 5.738652e-01 (5 -> 13)
	1074	+ Excitation energies: 7 3.214774e-01 8.747915e+00 1.417311e+02 5.290206e-01 (5 -> 7)
	1075	+ Excitation energies: 8 3.243357e-01 8.825693e+00 1.404821e+02 6.924399e-01 (4 -> 8)
	1076	+ Excitation energies: 9 3.345790e-01 9.104431e+00 1.361812e+02 8.081229e-01 (6 -> 11)
	1077	+ Excitation energies: 10 3.393267e-01 9.233624e+00 1.342758e+02 6.223683e-01 (5 -> 11)
	1078	+ Excitation energies: 11 3.397297e-01 9.244590e+00 1.341165e+02 -6.394752e-01 (5 -> 11)
	1079	+ Excitation energies: 12 3.462514e-01 9.422055e+00 1.315904e+02 5.252341e-01 (6 -> 8)
	1080	+ Excitation energies: 13 3.484459e-01 9.481770e+00 1.307617e+02 6.584595e-01 (5 -> 12)
	1081	+ Excitation energies: 14 3.587767e-01 9.762890e+00 1.269964e+02 6.962489e-01 (6 -> 13)
	1082	+ Excitation energies: 15 3.624443e-01 9.862691e+00 1.257113e+02 6.667397e-01 (6 -> 12)
	1083	+ Excitation energies: 16 3.849158e-01 1.047418e+01 1.183723e+02 7.628377e-01 (4 -> 7)
	1084	+ Excitation energies: 17 3.935158e-01 1.070819e+01 1.157853e+02 7.976166e-01 (4 -> 9)
	1085	+ Excitation energies: 18 3.968443e-01 1.079877e+01 1.148142e+02 7.216995e-01 (4 -> 10)
	1086	+ Excitation energies: 19 4.034559e-01 1.097868e+01 1.129327e+02 8.424792e-01 (4 -> 12)
	1087	+ Excitation energies: 20 4.044685e-01 1.100624e+01 1.126500e+02 9.411005e-01 (4 -> 13)
	1088	+ Excitation energies: 21 4.116119e-01 1.120062e+01 1.106949e+02 7.923629e-01 (4 -> 11)
	1089	+ Excitation energies: 22 4.342523e-01 1.181670e+01 1.049237e+02 6.792588e-01 (3 -> 8)
	1090	+ Excitation energies: 23 4.382658e-01 1.192592e+01 1.039628e+02 6.698582e-01 (2 -> 8)
	1091	+ Excitation energies: 24 4.611226e-01 1.254788e+01 9.880965e+01 7.048380e-01 (3 -> 7)
	1092	+ Excitation energies: 25 4.662086e-01 1.268628e+01 9.773169e+01 7.487042e-01 (2 -> 7)
	1093	+ Excitation energies: 26 4.708649e-01 1.281299e+01 9.676526e+01 -5.934308e-01 (3 -> 10)
	1094	+ Excitation energies: 27 4.725016e-01 1.285753e+01 9.643007e+01 6.270595e-01 (3 -> 9)
	1095	+ Excitation energies: 28 4.745578e-01 1.291348e+01 9.601225e+01 -7.294827e-01 (2 -> 9)
	1096	+ Excitation energies: 29 4.804971e-01 1.307510e+01 9.482547e+01 6.801705e-01 (2 -> 10)
	1097	+ Excitation energies: 30 4.870335e-01 1.325296e+01 9.355283e+01 6.722478e-01 (3 -> 12)
	1098	+ Excitation energies: 31 4.892371e-01 1.331292e+01 9.313146e+01 8.004746e-01 (3 -> 11)
	1099	+ Excitation energies: 32 4.917516e-01 1.338135e+01 9.265524e+01 8.085856e-01 (2 -> 11)
	1100	+ Excitation energies: 33 4.960111e-01 1.349726e+01 9.185955e+01 -8.099345e-01 (2 -> 12)
	1101	+ Excitation energies: 34 5.021549e-01 1.366444e+01 9.073567e+01 7.571704e-01 (3 -> 13)
	1102	+ Excitation energies: 35 5.047378e-01 1.373472e+01 9.027135e+01 -6.381966e-01 (2 -> 13)
	1103	+ Excitation energies: 36 7.066881e-01 1.923012e+01 6.447450e+01 -7.602206e-01 (1 -> 7)
	1104	+ Excitation energies: 37 7.108158e-01 1.934244e+01 6.410010e+01 7.763983e-01 (1 -> 8)
	1105	+ Excitation energies: 38 7.149346e-01 1.945451e+01 6.373081e+01 8.265624e-01 (1 -> 9)
	1106	+ Excitation energies: 39 7.241416e-01 1.970505e+01 6.292051e+01 8.183867e-01 (1 -> 10)
	1107	+ Excitation energies: 40 7.423567e-01 2.020071e+01 6.137664e+01 8.129672e-01 (1 -> 12)
	1108	+ Excitation energies: 41 7.450063e-01 2.027282e+01 6.115836e+01 -7.517583e-01 (1 -> 11)
	1109	+ Excitation energies: 42 7.455333e-01 2.028716e+01 6.111512e+01 9.204157e-01 (1 -> 13)
	1110	+ Excitation energies: 43 1.106287e+00 3.010383e+01 4.118585e+01 6.950328e-01 (0 -> 8)
	1111	+ Excitation energies: 44 1.145528e+00 3.117165e+01 3.977499e+01 8.269875e-01 (0 -> 7)
	1112	+ Excitation energies: 45 1.151699e+00 3.133958e+01 3.956186e+01 8.052151e-01 (0 -> 9)
	1113	+ Excitation energies: 46 1.158882e+00 3.153503e+01 3.931666e+01 7.858012e-01 (0 -> 10)
	1114	+ Excitation energies: 47 1.169771e+00 3.183134e+01 3.895068e+01 8.328969e-01 (0 -> 11)
	1115	+ Excitation energies: 48 1.175547e+00 3.198852e+01 3.875928e+01 9.705935e-01 (0 -> 12)
	1116	+ Excitation energies: 49 1.180059e+00 3.211130e+01 3.861109e+01 9.823496e-01 (0 -> 13)
1117	1117
1118	1118	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1119	1119	Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01

		@@ -1271,7 +1271,7 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1271	1271	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
1272	1272
1273	1273
1274		- Elapsed time(omp) for the CIS = 0.033140[s].
	1274	+ Elapsed time(omp) for the CIS = 0.033290[s].
1275	1275	******** DONE: PM3-CIS ********
1276	1276
1277	1277

		@@ -1356,13 +1356,13 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1356	1356	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02
1357	1357	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02
1358	1358
1359		- Elapsed time(omp) for the SCF = 0.005405[s].
	1359	+ Elapsed time(omp) for the SCF = 0.005438[s].
1360	1360	******** DONE: PM3-SCF ********
1361	1361
1362	1362
1363	1363	******** START: PM3-CIS ********
1364	1364	----------- START: Calculation of the CIS matrix -----------
1365		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026872[s].
	1365	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026916[s].
1366	1366	----------- DONE: Calculation of the CIS matrix -----------
1367	1367
1368	1368	====== START: Direct-CIS =====

		@@ -1370,56 +1370,56 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1370	1370	====== DONE: Direct-CIS =====
1371	1371
1372	1372
1373		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1374		- Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9)
1375		- Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7)
1376		- Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8)
1377		- Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10)
1378		- Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10)
1379		- Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13)
1380		- Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9)
1381		- Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8)
1382		- Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11)
1383		- Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11)
1384		- Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8)
1385		- Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9)
1386		- Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12)
1387		- Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13)
1388		- Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13)
1389		- Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7)
1390		- Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9)
1391		- Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10)
1392		- Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12)
1393		- Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13)
1394		- Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11)
1395		- Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8)
1396		- Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8)
1397		- Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7)
1398		- Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7)
1399		- Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9)
1400		- Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9)
1401		- Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10)
1402		- Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10)
1403		- Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11)
1404		- Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11)
1405		- Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12)
1406		- Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12)
1407		- Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13)
1408		- Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13)
1409		- Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7)
1410		- Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8)
1411		- Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9)
1412		- Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10)
1413		- Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11)
1414		- Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13)
1415		- Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12)
1416		- Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8)
1417		- Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7)
1418		- Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9)
1419		- Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10)
1420		- Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11)
1421		- Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12)
1422		- Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13)
	1373	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1374	+ Excitation energies: 1 2.679453e-01 7.291222e+00 1.700472e+02 -5.183805e-01 (5 -> 9)
	1375	+ Excitation energies: 2 2.840052e-01 7.728237e+00 1.604314e+02 6.478042e-01 (6 -> 7)
	1376	+ Excitation energies: 3 2.878523e-01 7.832923e+00 1.582873e+02 -5.889137e-01 (5 -> 8)
	1377	+ Excitation energies: 4 2.926462e-01 7.963373e+00 1.556943e+02 5.779388e-01 (6 -> 10)
	1378	+ Excitation energies: 5 2.953441e-01 8.036787e+00 1.542721e+02 -5.083540e-01 (6 -> 10)
	1379	+ Excitation energies: 6 3.002572e-01 8.170479e+00 1.517478e+02 6.230590e-01 (5 -> 13)
	1380	+ Excitation energies: 7 3.209219e-01 8.732799e+00 1.419765e+02 6.257397e-01 (6 -> 9)
	1381	+ Excitation energies: 8 3.245040e-01 8.830273e+00 1.404092e+02 -6.223919e-01 (4 -> 8)
	1382	+ Excitation energies: 9 3.351484e-01 9.119926e+00 1.359498e+02 7.604012e-01 (6 -> 11)
	1383	+ Excitation energies: 10 3.378138e-01 9.192455e+00 1.348771e+02 7.857742e-01 (5 -> 11)
	1384	+ Excitation energies: 11 3.393239e-01 9.233548e+00 1.342769e+02 3.963952e-01 (6 -> 8)
	1385	+ Excitation energies: 12 3.446998e-01 9.379833e+00 1.321827e+02 -6.112403e-01 (6 -> 9)
	1386	+ Excitation energies: 13 3.486643e-01 9.487715e+00 1.306797e+02 6.566886e-01 (5 -> 12)
	1387	+ Excitation energies: 14 3.590080e-01 9.769183e+00 1.269146e+02 -4.946429e-01 (5 -> 13)
	1388	+ Excitation energies: 15 3.619976e-01 9.850535e+00 1.258665e+02 5.832837e-01 (6 -> 13)
	1389	+ Excitation energies: 16 3.857088e-01 1.049575e+01 1.181289e+02 6.945973e-01 (4 -> 7)
	1390	+ Excitation energies: 17 3.920095e-01 1.066721e+01 1.162302e+02 8.178680e-01 (4 -> 9)
	1391	+ Excitation energies: 18 3.989230e-01 1.085534e+01 1.142159e+02 8.789303e-01 (4 -> 10)
	1392	+ Excitation energies: 19 4.018701e-01 1.093553e+01 1.133783e+02 6.903281e-01 (4 -> 12)
	1393	+ Excitation energies: 20 4.041128e-01 1.099656e+01 1.127491e+02 9.012743e-01 (4 -> 13)
	1394	+ Excitation energies: 21 4.121987e-01 1.121659e+01 1.105374e+02 6.293964e-01 (4 -> 11)
	1395	+ Excitation energies: 22 4.341647e-01 1.181432e+01 1.049449e+02 -5.386398e-01 (3 -> 8)
	1396	+ Excitation energies: 23 4.371551e-01 1.189569e+01 1.042270e+02 -5.423454e-01 (2 -> 8)
	1397	+ Excitation energies: 24 4.618154e-01 1.256674e+01 9.866141e+01 6.249650e-01 (3 -> 7)
	1398	+ Excitation energies: 25 4.660474e-01 1.268190e+01 9.776551e+01 6.200163e-01 (2 -> 7)
	1399	+ Excitation energies: 26 4.681199e-01 1.273829e+01 9.733266e+01 6.933858e-01 (3 -> 9)
	1400	+ Excitation energies: 27 4.717236e-01 1.283636e+01 9.658910e+01 7.521403e-01 (2 -> 9)
	1401	+ Excitation energies: 28 4.763379e-01 1.296192e+01 9.565345e+01 7.427254e-01 (3 -> 10)
	1402	+ Excitation energies: 29 4.791149e-01 1.303749e+01 9.509902e+01 6.724374e-01 (2 -> 10)
	1403	+ Excitation energies: 30 4.851090e-01 1.320059e+01 9.392396e+01 5.529792e-01 (3 -> 11)
	1404	+ Excitation energies: 31 4.887675e-01 1.330015e+01 9.322093e+01 -6.534045e-01 (2 -> 11)
	1405	+ Excitation energies: 32 4.898175e-01 1.332872e+01 9.302109e+01 5.110894e-01 (3 -> 12)
	1406	+ Excitation energies: 33 4.951530e-01 1.347391e+01 9.201875e+01 5.961980e-01 (2 -> 12)
	1407	+ Excitation energies: 34 5.019143e-01 1.365789e+01 9.077917e+01 7.898247e-01 (2 -> 13)
	1408	+ Excitation energies: 35 5.039944e-01 1.371450e+01 9.040449e+01 7.012336e-01 (3 -> 13)
	1409	+ Excitation energies: 36 7.060449e-01 1.921261e+01 6.453323e+01 7.578122e-01 (1 -> 7)
	1410	+ Excitation energies: 37 7.104889e-01 1.933354e+01 6.412958e+01 7.424601e-01 (1 -> 8)
	1411	+ Excitation energies: 38 7.135410e-01 1.941659e+01 6.385528e+01 8.901107e-01 (1 -> 9)
	1412	+ Excitation energies: 39 7.242887e-01 1.970906e+01 6.290773e+01 9.357851e-01 (1 -> 10)
	1413	+ Excitation energies: 40 7.412680e-01 2.017109e+01 6.146678e+01 7.965704e-01 (1 -> 11)
	1414	+ Excitation energies: 41 7.444724e-01 2.025829e+01 6.120221e+01 9.741884e-01 (1 -> 13)
	1415	+ Excitation energies: 42 7.457070e-01 2.029188e+01 6.110089e+01 8.026478e-01 (1 -> 12)
	1416	+ Excitation energies: 43 1.104698e+00 3.006061e+01 4.124508e+01 -5.433329e-01 (0 -> 8)
	1417	+ Excitation energies: 44 1.144800e+00 3.115184e+01 3.980029e+01 7.177362e-01 (0 -> 7)
	1418	+ Excitation energies: 45 1.148402e+00 3.124985e+01 3.967546e+01 8.488374e-01 (0 -> 9)
	1419	+ Excitation energies: 46 1.158682e+00 3.152959e+01 3.932344e+01 9.402604e-01 (0 -> 10)
	1420	+ Excitation energies: 47 1.166934e+00 3.175414e+01 3.904537e+01 8.349344e-01 (0 -> 11)
	1421	+ Excitation energies: 48 1.174399e+00 3.195727e+01 3.879719e+01 9.740441e-01 (0 -> 12)
	1422	+ Excitation energies: 49 1.177925e+00 3.205323e+01 3.868103e+01 9.862241e-01 (0 -> 13)
1423	1423
1424	1424	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1425	1425	Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01

		@@ -1577,7 +1577,7 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1577	1577	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
1578	1578
1579	1579
1580		- Elapsed time(omp) for the CIS = 0.033171[s].
	1580	+ Elapsed time(omp) for the CIS = 0.033172[s].
1581	1581	******** DONE: PM3-CIS ********
1582	1582
1583	1583

		@@ -1662,13 +1662,13 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1662	1662	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02
1663	1663	Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02
1664	1664
1665		- Elapsed time(omp) for the SCF = 0.005419[s].
	1665	+ Elapsed time(omp) for the SCF = 0.005455[s].
1666	1666	******** DONE: PM3-SCF ********
1667	1667
1668	1668
1669	1669	******** START: PM3-CIS ********
1670	1670	----------- START: Calculation of the CIS matrix -----------
1671		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027271[s].
	1671	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027424[s].
1672	1672	----------- DONE: Calculation of the CIS matrix -----------
1673	1673
1674	1674	====== START: Direct-CIS =====

		@@ -1676,56 +1676,56 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1676	1676	====== DONE: Direct-CIS =====
1677	1677
1678	1678
1679		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1680		- Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9)
1681		- Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7)
1682		- Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7)
1683		- Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10)
1684		- Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10)
1685		- Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13)
1686		- Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9)
1687		- Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7)
1688		- Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11)
1689		- Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11)
1690		- Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7)
1691		- Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8)
1692		- Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12)
1693		- Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13)
1694		- Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12)
1695		- Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8)
1696		- Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9)
1697		- Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10)
1698		- Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12)
1699		- Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13)
1700		- Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11)
1701		- Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7)
1702		- Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7)
1703		- Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8)
1704		- Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8)
1705		- Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9)
1706		- Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9)
1707		- Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10)
1708		- Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10)
1709		- Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12)
1710		- Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11)
1711		- Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11)
1712		- Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12)
1713		- Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13)
1714		- Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13)
1715		- Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7)
1716		- Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8)
1717		- Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9)
1718		- Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10)
1719		- Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12)
1720		- Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13)
1721		- Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11)
1722		- Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7)
1723		- Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8)
1724		- Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9)
1725		- Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10)
1726		- Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11)
1727		- Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12)
1728		- Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13)
	1679	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1680	+ Excitation energies: 1 2.691650e-01 7.324411e+00 1.692767e+02 5.847014e-01 (5 -> 9)
	1681	+ Excitation energies: 2 2.861578e-01 7.786814e+00 1.592246e+02 8.071125e-01 (6 -> 7)
	1682	+ Excitation energies: 3 2.884261e-01 7.848537e+00 1.579724e+02 -6.160067e-01 (5 -> 7)
	1683	+ Excitation energies: 4 2.928599e-01 7.969189e+00 1.555807e+02 6.902511e-01 (6 -> 10)
	1684	+ Excitation energies: 5 2.964294e-01 8.066320e+00 1.537073e+02 5.613351e-01 (5 -> 10)
	1685	+ Excitation energies: 6 3.005722e-01 8.179052e+00 1.515887e+02 6.130289e-01 (5 -> 13)
	1686	+ Excitation energies: 7 3.232930e-01 8.797319e+00 1.409352e+02 -6.864021e-01 (6 -> 9)
	1687	+ Excitation energies: 8 3.247379e-01 8.836638e+00 1.403081e+02 -7.242629e-01 (4 -> 7)
	1688	+ Excitation energies: 9 3.363442e-01 9.152464e+00 1.354665e+02 8.087309e-01 (6 -> 11)
	1689	+ Excitation energies: 10 3.388833e-01 9.221559e+00 1.344515e+02 8.886670e-01 (5 -> 11)
	1690	+ Excitation energies: 11 3.417851e-01 9.300520e+00 1.333100e+02 5.600519e-01 (5 -> 7)
	1691	+ Excitation energies: 12 3.473690e-01 9.452467e+00 1.311670e+02 4.893938e-01 (6 -> 8)
	1692	+ Excitation energies: 13 3.492313e-01 9.503142e+00 1.304676e+02 6.890338e-01 (5 -> 12)
	1693	+ Excitation energies: 14 3.601584e-01 9.800488e+00 1.265092e+02 5.232161e-01 (6 -> 13)
	1694	+ Excitation energies: 15 3.629770e-01 9.877186e+00 1.255269e+02 5.014052e-01 (6 -> 12)
	1695	+ Excitation energies: 16 3.884728e-01 1.057097e+01 1.172884e+02 7.340988e-01 (4 -> 8)
	1696	+ Excitation energies: 17 3.933702e-01 1.070423e+01 1.158282e+02 9.009443e-01 (4 -> 9)
	1697	+ Excitation energies: 18 3.993364e-01 1.086658e+01 1.140977e+02 8.584574e-01 (4 -> 10)
	1698	+ Excitation energies: 19 4.034423e-01 1.097831e+01 1.129365e+02 8.489464e-01 (4 -> 12)
	1699	+ Excitation energies: 20 4.044708e-01 1.100630e+01 1.126493e+02 9.584261e-01 (4 -> 13)
	1700	+ Excitation energies: 21 4.123812e-01 1.122155e+01 1.104884e+02 7.889265e-01 (4 -> 11)
	1701	+ Excitation energies: 22 4.359766e-01 1.186362e+01 1.045087e+02 -6.401241e-01 (3 -> 7)
	1702	+ Excitation energies: 23 4.375206e-01 1.190564e+01 1.041399e+02 -6.358727e-01 (2 -> 7)
	1703	+ Excitation energies: 24 4.651633e-01 1.265784e+01 9.795131e+01 5.966297e-01 (3 -> 8)
	1704	+ Excitation energies: 25 4.686762e-01 1.275343e+01 9.721714e+01 5.740992e-01 (2 -> 8)
	1705	+ Excitation energies: 26 4.719067e-01 1.284134e+01 9.655164e+01 7.489641e-01 (3 -> 9)
	1706	+ Excitation energies: 27 4.742034e-01 1.290383e+01 9.608400e+01 8.383311e-01 (2 -> 9)
	1707	+ Excitation energies: 28 4.776619e-01 1.299795e+01 9.538830e+01 6.437097e-01 (3 -> 10)
	1708	+ Excitation energies: 29 4.810684e-01 1.309064e+01 9.471286e+01 6.377006e-01 (2 -> 10)
	1709	+ Excitation energies: 30 4.878657e-01 1.327561e+01 9.339324e+01 5.315094e-01 (3 -> 12)
	1710	+ Excitation energies: 31 4.906763e-01 1.335209e+01 9.285828e+01 6.090537e-01 (3 -> 11)
	1711	+ Excitation energies: 32 4.917555e-01 1.338146e+01 9.265450e+01 5.890215e-01 (2 -> 11)
	1712	+ Excitation energies: 33 4.961012e-01 1.349971e+01 9.184286e+01 7.016089e-01 (2 -> 12)
	1713	+ Excitation energies: 34 5.029363e-01 1.368570e+01 9.059470e+01 7.769955e-01 (2 -> 13)
	1714	+ Excitation energies: 35 5.050667e-01 1.374367e+01 9.021257e+01 7.469618e-01 (3 -> 13)
	1715	+ Excitation energies: 36 7.095800e-01 1.930881e+01 6.421173e+01 -7.897043e-01 (1 -> 7)
	1716	+ Excitation energies: 37 7.150647e-01 1.945806e+01 6.371921e+01 7.932359e-01 (1 -> 8)
	1717	+ Excitation energies: 38 7.167256e-01 1.950325e+01 6.357155e+01 9.542383e-01 (1 -> 9)
	1718	+ Excitation energies: 39 7.270817e-01 1.978506e+01 6.266608e+01 9.515783e-01 (1 -> 10)
	1719	+ Excitation energies: 40 7.447946e-01 2.026705e+01 6.117574e+01 7.285707e-01 (1 -> 12)
	1720	+ Excitation energies: 41 7.472117e-01 2.033283e+01 6.097784e+01 9.691153e-01 (1 -> 13)
	1721	+ Excitation energies: 42 7.476587e-01 2.034499e+01 6.094139e+01 7.148596e-01 (1 -> 11)
	1722	+ Excitation energies: 43 1.108454e+00 3.016282e+01 4.110531e+01 -6.401746e-01 (0 -> 7)
	1723	+ Excitation energies: 44 1.150103e+00 3.129613e+01 3.961678e+01 7.687769e-01 (0 -> 8)
	1724	+ Excitation energies: 45 1.153306e+00 3.138331e+01 3.950673e+01 9.578929e-01 (0 -> 9)
	1725	+ Excitation energies: 46 1.162817e+00 3.164211e+01 3.918361e+01 9.617169e-01 (0 -> 10)
	1726	+ Excitation energies: 47 1.172073e+00 3.189400e+01 3.887415e+01 8.460339e-01 (0 -> 11)
	1727	+ Excitation energies: 48 1.178713e+00 3.207467e+01 3.865517e+01 9.828701e-01 (0 -> 12)
	1728	+ Excitation energies: 49 1.181690e+00 3.215568e+01 3.855779e+01 9.896218e-01 (0 -> 13)
1729	1729
1730	1730	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1731	1731	Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02

		@@ -1883,7 +1883,7 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1883	1883	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
1884	1884
1885	1885
1886		- Elapsed time(omp) for the CIS = 0.033520[s].
	1886	+ Elapsed time(omp) for the CIS = 0.033707[s].
1887	1887	******** DONE: PM3-CIS ********
1888	1888
1889	1889

		@@ -1918,9 +1918,9 @@ h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
1918	1918
1919	1919
1920	1920	>>>>> The MolDS finished normally! <<<<<
1921		- >>>>> CPU time: 0.252384[s]. <<<<<
	1921	+ >>>>> CPU time: 0.250215[s]. <<<<<
1922	1922	>>>>> Elapsed time: 1[s]. <<<<<
1923		- >>>>> Elapsed time(OMP): 0.247279[s]. <<<<<
	1923	+ >>>>> Elapsed time(OMP): 0.24558[s]. <<<<<
1924	1924	>>>>> See you. <<<<<
1925	1925
1926	1926

--- a/test/c2h6_pm3_directCIS_singlet_force.dat

+++ b/test/c2h6_pm3_directCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:1 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:44 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -126,13 +126,13 @@ geometry_end \|
126	126	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
127	127	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
128	128
129		- Elapsed time(omp) for the SCF = 0.014537[s].
	129	+ Elapsed time(omp) for the SCF = 0.011008[s].
130	130	******** DONE: PM3-SCF ********
131	131
132	132
133	133	******** START: PM3-CIS ********
134	134	----------- START: Calculation of the CIS matrix -----------
135		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027432[s].
	135	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027537[s].
136	136	----------- DONE: Calculation of the CIS matrix -----------
137	137
138	138	====== START: Direct-CIS =====

		@@ -140,56 +140,56 @@ geometry_end \|
140	140	====== DONE: Direct-CIS =====
141	141
142	142
143		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
144		- Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8)
145		- Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7)
146		- Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
147		- Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10)
148		- Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12)
149		- Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13)
150		- Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9)
151		- Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7)
152		- Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11)
153		- Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11)
154		- Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9)
155		- Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8)
156		- Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12)
157		- Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12)
158		- Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13)
159		- Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8)
160		- Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9)
161		- Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10)
162		- Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12)
163		- Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13)
164		- Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11)
165		- Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7)
166		- Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7)
167		- Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8)
168		- Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9)
169		- Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8)
170		- Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9)
171		- Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10)
172		- Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10)
173		- Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12)
174		- Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11)
175		- Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11)
176		- Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12)
177		- Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13)
178		- Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13)
179		- Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7)
180		- Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8)
181		- Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9)
182		- Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10)
183		- Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12)
184		- Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11)
185		- Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13)
186		- Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7)
187		- Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8)
188		- Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9)
189		- Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10)
190		- Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11)
191		- Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12)
192		- Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13)
	143	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	144	+ Excitation energies: 1 2.692493e-01 7.326706e+00 1.692237e+02 -6.090879e-01 (6 -> 8)
	145	+ Excitation energies: 2 2.853618e-01 7.765152e+00 1.596687e+02 8.573696e-01 (6 -> 7)
	146	+ Excitation energies: 3 2.895809e-01 7.879962e+00 1.573424e+02 -7.894735e-01 (5 -> 7)
	147	+ Excitation energies: 4 2.934327e-01 7.984775e+00 1.552770e+02 7.664218e-01 (6 -> 10)
	148	+ Excitation energies: 5 2.951240e-01 8.030797e+00 1.543872e+02 5.755698e-01 (6 -> 12)
	149	+ Excitation energies: 6 3.012362e-01 8.197119e+00 1.512546e+02 5.901889e-01 (5 -> 13)
	150	+ Excitation energies: 7 3.232280e-01 8.795551e+00 1.409636e+02 7.109278e-01 (6 -> 9)
	151	+ Excitation energies: 8 3.247585e-01 8.837200e+00 1.402992e+02 8.508117e-01 (4 -> 7)
	152	+ Excitation energies: 9 3.350517e-01 9.117294e+00 1.359890e+02 8.497680e-01 (6 -> 11)
	153	+ Excitation energies: 10 3.402924e-01 9.259902e+00 1.338947e+02 8.920155e-01 (5 -> 11)
	154	+ Excitation energies: 11 3.425944e-01 9.322544e+00 1.329950e+02 5.908558e-01 (5 -> 9)
	155	+ Excitation energies: 12 3.464747e-01 9.428131e+00 1.315056e+02 5.803904e-01 (5 -> 8)
	156	+ Excitation energies: 13 3.490881e-01 9.499246e+00 1.305211e+02 6.903454e-01 (5 -> 12)
	157	+ Excitation energies: 14 3.606868e-01 9.814866e+00 1.263239e+02 5.942548e-01 (6 -> 12)
	158	+ Excitation energies: 15 3.618430e-01 9.846328e+00 1.259203e+02 6.409886e-01 (6 -> 13)
	159	+ Excitation energies: 16 3.879885e-01 1.055779e+01 1.174348e+02 8.831510e-01 (4 -> 8)
	160	+ Excitation energies: 17 3.940770e-01 1.072347e+01 1.156205e+02 8.997927e-01 (4 -> 9)
	161	+ Excitation energies: 18 4.002150e-01 1.089049e+01 1.138472e+02 8.967807e-01 (4 -> 10)
	162	+ Excitation energies: 19 4.018487e-01 1.093495e+01 1.133844e+02 9.719655e-01 (4 -> 12)
	163	+ Excitation energies: 20 4.052586e-01 1.102774e+01 1.124303e+02 9.665813e-01 (4 -> 13)
	164	+ Excitation energies: 21 4.123003e-01 1.121935e+01 1.105101e+02 8.585628e-01 (4 -> 11)
	165	+ Excitation energies: 22 4.336865e-01 1.180131e+01 1.050606e+02 -7.758796e-01 (3 -> 7)
	166	+ Excitation energies: 23 4.391969e-01 1.195125e+01 1.037424e+02 7.673005e-01 (2 -> 7)
	167	+ Excitation energies: 24 4.635314e-01 1.261343e+01 9.829616e+01 8.269670e-01 (3 -> 8)
	168	+ Excitation energies: 25 4.691340e-01 1.276589e+01 9.712227e+01 7.569170e-01 (3 -> 9)
	169	+ Excitation energies: 26 4.719833e-01 1.284342e+01 9.653595e+01 7.527175e-01 (2 -> 8)
	170	+ Excitation energies: 27 4.755831e-01 1.294138e+01 9.580526e+01 8.423186e-01 (2 -> 9)
	171	+ Excitation energies: 28 4.765290e-01 1.296712e+01 9.561509e+01 8.264832e-01 (3 -> 10)
	172	+ Excitation energies: 29 4.811608e-01 1.309316e+01 9.469466e+01 6.626313e-01 (2 -> 10)
	173	+ Excitation energies: 30 4.873764e-01 1.326229e+01 9.348700e+01 5.356953e-01 (3 -> 12)
	174	+ Excitation energies: 31 4.887782e-01 1.330044e+01 9.321889e+01 7.903449e-01 (3 -> 11)
	175	+ Excitation energies: 32 4.931974e-01 1.342069e+01 9.238361e+01 8.266399e-01 (2 -> 11)
	176	+ Excitation energies: 33 4.949827e-01 1.346927e+01 9.205041e+01 -7.421999e-01 (2 -> 12)
	177	+ Excitation energies: 34 5.032875e-01 1.369526e+01 9.053147e+01 7.210432e-01 (2 -> 13)
	178	+ Excitation energies: 35 5.036422e-01 1.370491e+01 9.046772e+01 6.324255e-01 (3 -> 13)
	179	+ Excitation energies: 36 7.092532e-01 1.929992e+01 6.424132e+01 9.173550e-01 (1 -> 7)
	180	+ Excitation energies: 37 7.140467e-01 1.943036e+01 6.381005e+01 9.307018e-01 (1 -> 8)
	181	+ Excitation energies: 38 7.171695e-01 1.951533e+01 6.353220e+01 9.462074e-01 (1 -> 9)
	182	+ Excitation energies: 39 7.269535e-01 1.978157e+01 6.267713e+01 9.547449e-01 (1 -> 10)
	183	+ Excitation energies: 40 7.439535e-01 2.024417e+01 6.124491e+01 9.833087e-01 (1 -> 12)
	184	+ Excitation energies: 41 7.468233e-01 2.032226e+01 6.100956e+01 9.741888e-01 (1 -> 11)
	185	+ Excitation energies: 42 7.477853e-01 2.034844e+01 6.093108e+01 9.754320e-01 (1 -> 13)
	186	+ Excitation energies: 43 1.107625e+00 3.014025e+01 4.113609e+01 -7.755024e-01 (0 -> 7)
	187	+ Excitation energies: 44 1.149009e+00 3.126638e+01 3.965448e+01 9.354525e-01 (0 -> 8)
	188	+ Excitation energies: 45 1.152999e+00 3.137495e+01 3.951726e+01 9.464152e-01 (0 -> 9)
	189	+ Excitation energies: 46 1.162344e+00 3.162924e+01 3.919955e+01 9.557928e-01 (0 -> 10)
	190	+ Excitation energies: 47 1.171343e+00 3.187412e+01 3.889839e+01 8.386448e-01 (0 -> 11)
	191	+ Excitation energies: 48 1.176330e+00 3.200982e+01 3.873350e+01 9.933799e-01 (0 -> 12)
	192	+ Excitation energies: 49 1.181425e+00 3.214846e+01 3.856646e+01 9.928423e-01 (0 -> 13)
193	193
194	194	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
195	195	Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01

		@@ -347,7 +347,7 @@ geometry_end \|
347	347	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
348	348
349	349
350		- Elapsed time(omp) for the CIS = 0.034689[s].
	350	+ Elapsed time(omp) for the CIS = 0.034064[s].
351	351	******** DONE: PM3-CIS ********
352	352
353	353

		@@ -440,13 +440,13 @@ geometry_end \|
440	440	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02
441	441	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02
442	442
443		- Elapsed time(omp) for the SCF = 0.004125[s].
	443	+ Elapsed time(omp) for the SCF = 0.004098[s].
444	444	******** DONE: PM3-SCF ********
445	445
446	446
447	447	******** START: PM3-CIS ********
448	448	----------- START: Calculation of the CIS matrix -----------
449		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027242[s].
	449	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026987[s].
450	450	----------- DONE: Calculation of the CIS matrix -----------
451	451
452	452	====== START: Direct-CIS =====

		@@ -454,56 +454,56 @@ geometry_end \|
454	454	====== DONE: Direct-CIS =====
455	455
456	456
457		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
458		- Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8)
459		- Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7)
460		- Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7)
461		- Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10)
462		- Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12)
463		- Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13)
464		- Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9)
465		- Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7)
466		- Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11)
467		- Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11)
468		- Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9)
469		- Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8)
470		- Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12)
471		- Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12)
472		- Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13)
473		- Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8)
474		- Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9)
475		- Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10)
476		- Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12)
477		- Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13)
478		- Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11)
479		- Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7)
480		- Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7)
481		- Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8)
482		- Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9)
483		- Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8)
484		- Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9)
485		- Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10)
486		- Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10)
487		- Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12)
488		- Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11)
489		- Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11)
490		- Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12)
491		- Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13)
492		- Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13)
493		- Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7)
494		- Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8)
495		- Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9)
496		- Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10)
497		- Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12)
498		- Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11)
499		- Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13)
500		- Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7)
501		- Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8)
502		- Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9)
503		- Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10)
504		- Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11)
505		- Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12)
506		- Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13)
	457	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	458	+ Excitation energies: 1 2.692487e-01 7.326689e+00 1.692241e+02 -6.091372e-01 (6 -> 8)
	459	+ Excitation energies: 2 2.853613e-01 7.765139e+00 1.596690e+02 8.574046e-01 (6 -> 7)
	460	+ Excitation energies: 3 2.895797e-01 7.879927e+00 1.573431e+02 -7.895937e-01 (5 -> 7)
	461	+ Excitation energies: 4 2.934328e-01 7.984775e+00 1.552770e+02 7.664853e-01 (6 -> 10)
	462	+ Excitation energies: 5 2.951240e-01 8.030798e+00 1.543872e+02 5.755808e-01 (6 -> 12)
	463	+ Excitation energies: 6 3.012351e-01 8.197090e+00 1.512551e+02 5.901965e-01 (5 -> 13)
	464	+ Excitation energies: 7 3.232265e-01 8.795511e+00 1.409642e+02 7.109711e-01 (6 -> 9)
	465	+ Excitation energies: 8 3.247599e-01 8.837237e+00 1.402986e+02 8.509059e-01 (4 -> 7)
	466	+ Excitation energies: 9 3.350520e-01 9.117301e+00 1.359889e+02 8.497812e-01 (6 -> 11)
	467	+ Excitation energies: 10 3.402921e-01 9.259894e+00 1.338948e+02 8.920005e-01 (5 -> 11)
	468	+ Excitation energies: 11 3.425933e-01 9.322514e+00 1.329955e+02 5.909318e-01 (5 -> 9)
	469	+ Excitation energies: 12 3.464726e-01 9.428076e+00 1.315064e+02 5.804470e-01 (5 -> 8)
	470	+ Excitation energies: 13 3.490867e-01 9.499210e+00 1.305216e+02 6.903366e-01 (5 -> 12)
	471	+ Excitation energies: 14 3.606860e-01 9.814844e+00 1.263242e+02 5.942421e-01 (6 -> 12)
	472	+ Excitation energies: 15 3.618416e-01 9.846290e+00 1.259207e+02 6.409510e-01 (6 -> 13)
	473	+ Excitation energies: 16 3.879900e-01 1.055783e+01 1.174344e+02 8.832355e-01 (4 -> 8)
	474	+ Excitation energies: 17 3.940773e-01 1.072348e+01 1.156203e+02 8.998390e-01 (4 -> 9)
	475	+ Excitation energies: 18 4.002167e-01 1.089054e+01 1.138467e+02 8.968173e-01 (4 -> 10)
	476	+ Excitation energies: 19 4.018506e-01 1.093500e+01 1.133838e+02 9.719787e-01 (4 -> 12)
	477	+ Excitation energies: 20 4.052596e-01 1.102776e+01 1.124301e+02 9.665900e-01 (4 -> 13)
	478	+ Excitation energies: 21 4.123022e-01 1.121940e+01 1.105096e+02 8.585631e-01 (4 -> 11)
	479	+ Excitation energies: 22 4.336865e-01 1.180130e+01 1.050606e+02 -7.759713e-01 (3 -> 7)
	480	+ Excitation energies: 23 4.391959e-01 1.195122e+01 1.037427e+02 7.673891e-01 (2 -> 7)
	481	+ Excitation energies: 24 4.635308e-01 1.261342e+01 9.829628e+01 8.270332e-01 (3 -> 8)
	482	+ Excitation energies: 25 4.691325e-01 1.276585e+01 9.712257e+01 7.569643e-01 (3 -> 9)
	483	+ Excitation energies: 26 4.719819e-01 1.284338e+01 9.653624e+01 7.527743e-01 (2 -> 8)
	484	+ Excitation energies: 27 4.755809e-01 1.294132e+01 9.580570e+01 8.424564e-01 (2 -> 9)
	485	+ Excitation energies: 28 4.765291e-01 1.296712e+01 9.561506e+01 8.266118e-01 (3 -> 10)
	486	+ Excitation energies: 29 4.811603e-01 1.309314e+01 9.469476e+01 6.626780e-01 (2 -> 10)
	487	+ Excitation energies: 30 4.873751e-01 1.326226e+01 9.348725e+01 5.357574e-01 (3 -> 12)
	488	+ Excitation energies: 31 4.887777e-01 1.330042e+01 9.321898e+01 7.904321e-01 (3 -> 11)
	489	+ Excitation energies: 32 4.931963e-01 1.342066e+01 9.238382e+01 8.266386e-01 (2 -> 11)
	490	+ Excitation energies: 33 4.949814e-01 1.346924e+01 9.205064e+01 -7.421779e-01 (2 -> 12)
	491	+ Excitation energies: 34 5.032861e-01 1.369522e+01 9.053173e+01 7.210769e-01 (2 -> 13)
	492	+ Excitation energies: 35 5.036408e-01 1.370487e+01 9.046797e+01 6.324566e-01 (3 -> 13)
	493	+ Excitation energies: 36 7.092524e-01 1.929990e+01 6.424139e+01 9.174478e-01 (1 -> 7)
	494	+ Excitation energies: 37 7.140458e-01 1.943033e+01 6.381013e+01 9.307801e-01 (1 -> 8)
	495	+ Excitation energies: 38 7.171679e-01 1.951529e+01 6.353234e+01 9.462599e-01 (1 -> 9)
	496	+ Excitation energies: 39 7.269531e-01 1.978156e+01 6.267716e+01 9.547850e-01 (1 -> 10)
	497	+ Excitation energies: 40 7.439531e-01 2.024416e+01 6.124494e+01 9.833080e-01 (1 -> 12)
	498	+ Excitation energies: 41 7.468235e-01 2.032226e+01 6.100954e+01 9.741643e-01 (1 -> 11)
	499	+ Excitation energies: 42 7.477842e-01 2.034841e+01 6.093117e+01 9.754065e-01 (1 -> 13)
	500	+ Excitation energies: 43 1.107624e+00 3.014021e+01 4.113614e+01 -7.755955e-01 (0 -> 7)
	501	+ Excitation energies: 44 1.149007e+00 3.126633e+01 3.965454e+01 9.355412e-01 (0 -> 8)
	502	+ Excitation energies: 45 1.152996e+00 3.137488e+01 3.951735e+01 9.464874e-01 (0 -> 9)
	503	+ Excitation energies: 46 1.162343e+00 3.162921e+01 3.919959e+01 9.558429e-01 (0 -> 10)
	504	+ Excitation energies: 47 1.171342e+00 3.187408e+01 3.889844e+01 8.386377e-01 (0 -> 11)
	505	+ Excitation energies: 48 1.176328e+00 3.200978e+01 3.873354e+01 9.933801e-01 (0 -> 12)
	506	+ Excitation energies: 49 1.181422e+00 3.214839e+01 3.856653e+01 9.928424e-01 (0 -> 13)
507	507
508	508	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
509	509	Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01

		@@ -661,7 +661,7 @@ geometry_end \|
661	661	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
662	662
663	663
664		- Elapsed time(omp) for the CIS = 0.033857[s].
	664	+ Elapsed time(omp) for the CIS = 0.033274[s].
665	665	******** DONE: PM3-CIS ********
666	666
667	667

		@@ -756,13 +756,13 @@ geometry_end \|
756	756	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02
757	757	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02
758	758
759		- Elapsed time(omp) for the SCF = 0.004297[s].
	759	+ Elapsed time(omp) for the SCF = 0.004237[s].
760	760	******** DONE: PM3-SCF ********
761	761
762	762
763	763	******** START: PM3-CIS ********
764	764	----------- START: Calculation of the CIS matrix -----------
765		- Elapsed time(omp) for the calc. of the CIS matrix = 0.029052[s].
	765	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026820[s].
766	766	----------- DONE: Calculation of the CIS matrix -----------
767	767
768	768	====== START: Direct-CIS =====

		@@ -770,56 +770,56 @@ geometry_end \|
770	770	====== DONE: Direct-CIS =====
771	771
772	772
773		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
774		- Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8)
775		- Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7)
776		- Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7)
777		- Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10)
778		- Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12)
779		- Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13)
780		- Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9)
781		- Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7)
782		- Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11)
783		- Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11)
784		- Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9)
785		- Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8)
786		- Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12)
787		- Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12)
788		- Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13)
789		- Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8)
790		- Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9)
791		- Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10)
792		- Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12)
793		- Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13)
794		- Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11)
795		- Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7)
796		- Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7)
797		- Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8)
798		- Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9)
799		- Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8)
800		- Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9)
801		- Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10)
802		- Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10)
803		- Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12)
804		- Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11)
805		- Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11)
806		- Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12)
807		- Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13)
808		- Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13)
809		- Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7)
810		- Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8)
811		- Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9)
812		- Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10)
813		- Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12)
814		- Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11)
815		- Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13)
816		- Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7)
817		- Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8)
818		- Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9)
819		- Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10)
820		- Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11)
821		- Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12)
822		- Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13)
	773	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	774	+ Excitation energies: 1 2.692462e-01 7.326622e+00 1.692256e+02 -6.092490e-01 (6 -> 8)
	775	+ Excitation energies: 2 2.853596e-01 7.765091e+00 1.596700e+02 8.574730e-01 (6 -> 7)
	776	+ Excitation energies: 3 2.895754e-01 7.879810e+00 1.573454e+02 -7.898905e-01 (5 -> 7)
	777	+ Excitation energies: 4 2.934324e-01 7.984765e+00 1.552772e+02 7.666800e-01 (6 -> 10)
	778	+ Excitation energies: 5 2.951237e-01 8.030788e+00 1.543873e+02 5.756147e-01 (6 -> 12)
	779	+ Excitation energies: 6 3.012313e-01 8.196986e+00 1.512571e+02 5.902250e-01 (5 -> 13)
	780	+ Excitation energies: 7 3.232214e-01 8.795372e+00 1.409664e+02 7.110973e-01 (6 -> 9)
	781	+ Excitation energies: 8 3.247646e-01 8.837365e+00 1.402966e+02 8.511324e-01 (4 -> 7)
	782	+ Excitation energies: 9 3.350528e-01 9.117323e+00 1.359886e+02 8.498183e-01 (6 -> 11)
	783	+ Excitation energies: 10 3.402911e-01 9.259865e+00 1.338953e+02 8.919568e-01 (5 -> 11)
	784	+ Excitation energies: 11 3.425893e-01 9.322404e+00 1.329970e+02 5.911465e-01 (5 -> 9)
	785	+ Excitation energies: 12 3.464657e-01 9.427887e+00 1.315090e+02 5.805850e-01 (5 -> 8)
	786	+ Excitation energies: 13 3.490822e-01 9.499086e+00 1.305233e+02 6.903138e-01 (5 -> 12)
	787	+ Excitation energies: 14 3.606830e-01 9.814763e+00 1.263252e+02 5.942053e-01 (6 -> 12)
	788	+ Excitation energies: 15 3.618369e-01 9.846163e+00 1.259224e+02 6.408448e-01 (6 -> 13)
	789	+ Excitation energies: 16 3.879950e-01 1.055797e+01 1.174329e+02 8.834344e-01 (4 -> 8)
	790	+ Excitation energies: 17 3.940785e-01 1.072351e+01 1.156200e+02 8.999773e-01 (4 -> 9)
	791	+ Excitation energies: 18 4.002216e-01 1.089067e+01 1.138453e+02 8.969332e-01 (4 -> 10)
	792	+ Excitation energies: 19 4.018564e-01 1.093516e+01 1.133822e+02 9.720226e-01 (4 -> 12)
	793	+ Excitation energies: 20 4.052629e-01 1.102785e+01 1.124291e+02 9.666149e-01 (4 -> 13)
	794	+ Excitation energies: 21 4.123079e-01 1.121956e+01 1.105081e+02 8.585620e-01 (4 -> 11)
	795	+ Excitation energies: 22 4.336866e-01 1.180131e+01 1.050606e+02 -7.761903e-01 (3 -> 7)
	796	+ Excitation energies: 23 4.391930e-01 1.195114e+01 1.037434e+02 7.675996e-01 (2 -> 7)
	797	+ Excitation energies: 24 4.635287e-01 1.261336e+01 9.829675e+01 8.271781e-01 (3 -> 8)
	798	+ Excitation energies: 25 4.691276e-01 1.276571e+01 9.712359e+01 7.570984e-01 (3 -> 9)
	799	+ Excitation energies: 26 4.719771e-01 1.284325e+01 9.653722e+01 7.528882e-01 (2 -> 8)
	800	+ Excitation energies: 27 4.755737e-01 1.294112e+01 9.580715e+01 8.428772e-01 (2 -> 9)
	801	+ Excitation energies: 28 4.765293e-01 1.296713e+01 9.561502e+01 8.270167e-01 (3 -> 10)
	802	+ Excitation energies: 29 4.811584e-01 1.309309e+01 9.469514e+01 6.628305e-01 (2 -> 10)
	803	+ Excitation energies: 30 4.873710e-01 1.326215e+01 9.348804e+01 5.359614e-01 (3 -> 12)
	804	+ Excitation energies: 31 4.887763e-01 1.330039e+01 9.321925e+01 7.907124e-01 (3 -> 11)
	805	+ Excitation energies: 32 4.931929e-01 1.342057e+01 9.238447e+01 8.266346e-01 (2 -> 11)
	806	+ Excitation energies: 33 4.949773e-01 1.346913e+01 9.205141e+01 -7.421190e-01 (2 -> 12)
	807	+ Excitation energies: 34 5.032814e-01 1.369509e+01 9.053257e+01 7.212129e-01 (2 -> 13)
	808	+ Excitation energies: 35 5.036362e-01 1.370475e+01 9.046879e+01 6.325931e-01 (3 -> 13)
	809	+ Excitation energies: 36 7.092501e-01 1.929983e+01 6.424160e+01 9.176653e-01 (1 -> 7)
	810	+ Excitation energies: 37 7.140425e-01 1.943024e+01 6.381043e+01 9.309595e-01 (1 -> 8)
	811	+ Excitation energies: 38 7.171625e-01 1.951514e+01 6.353283e+01 9.464165e-01 (1 -> 9)
	812	+ Excitation energies: 39 7.269518e-01 1.978152e+01 6.267728e+01 9.549076e-01 (1 -> 10)
	813	+ Excitation energies: 40 7.439517e-01 2.024412e+01 6.124505e+01 9.833060e-01 (1 -> 12)
	814	+ Excitation energies: 41 7.468243e-01 2.032229e+01 6.100948e+01 9.740880e-01 (1 -> 11)
	815	+ Excitation energies: 42 7.477806e-01 2.034831e+01 6.093145e+01 9.753268e-01 (1 -> 13)
	816	+ Excitation energies: 43 1.107620e+00 3.014010e+01 4.113629e+01 -7.758174e-01 (0 -> 7)
	817	+ Excitation energies: 44 1.149002e+00 3.126619e+01 3.965473e+01 9.357488e-01 (0 -> 8)
	818	+ Excitation energies: 45 1.152988e+00 3.137466e+01 3.951762e+01 9.467030e-01 (0 -> 9)
	819	+ Excitation energies: 46 1.162340e+00 3.162912e+01 3.919970e+01 9.559957e-01 (0 -> 10)
	820	+ Excitation energies: 47 1.171338e+00 3.187398e+01 3.889856e+01 8.386143e-01 (0 -> 11)
	821	+ Excitation energies: 48 1.176325e+00 3.200968e+01 3.873366e+01 9.933806e-01 (0 -> 12)
	822	+ Excitation energies: 49 1.181415e+00 3.214820e+01 3.856676e+01 9.928427e-01 (0 -> 13)
823	823
824	824	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
825	825	Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01

		@@ -977,7 +977,7 @@ geometry_end \|
977	977	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
978	978
979	979
980		- Elapsed time(omp) for the CIS = 0.035685[s].
	980	+ Elapsed time(omp) for the CIS = 0.033169[s].
981	981	******** DONE: PM3-CIS ********
982	982
983	983

		@@ -1073,13 +1073,13 @@ geometry_end \|
1073	1073	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02
1074	1074	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02
1075	1075
1076		- Elapsed time(omp) for the SCF = 0.004649[s].
	1076	+ Elapsed time(omp) for the SCF = 0.004479[s].
1077	1077	******** DONE: PM3-SCF ********
1078	1078
1079	1079
1080	1080	******** START: PM3-CIS ********
1081	1081	----------- START: Calculation of the CIS matrix -----------
1082		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027016[s].
	1082	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027159[s].
1083	1083	----------- DONE: Calculation of the CIS matrix -----------
1084	1084
1085	1085	====== START: Direct-CIS =====

		@@ -1087,56 +1087,56 @@ geometry_end \|
1087	1087	====== DONE: Direct-CIS =====
1088	1088
1089	1089
1090		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1091		- Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8)
1092		- Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7)
1093		- Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7)
1094		- Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10)
1095		- Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12)
1096		- Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13)
1097		- Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9)
1098		- Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7)
1099		- Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11)
1100		- Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11)
1101		- Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9)
1102		- Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8)
1103		- Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12)
1104		- Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12)
1105		- Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13)
1106		- Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8)
1107		- Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9)
1108		- Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10)
1109		- Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12)
1110		- Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13)
1111		- Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11)
1112		- Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7)
1113		- Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7)
1114		- Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8)
1115		- Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9)
1116		- Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8)
1117		- Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9)
1118		- Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10)
1119		- Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10)
1120		- Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12)
1121		- Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11)
1122		- Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11)
1123		- Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12)
1124		- Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13)
1125		- Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13)
1126		- Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7)
1127		- Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8)
1128		- Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9)
1129		- Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10)
1130		- Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12)
1131		- Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11)
1132		- Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13)
1133		- Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7)
1134		- Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8)
1135		- Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9)
1136		- Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10)
1137		- Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11)
1138		- Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12)
1139		- Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13)
	1090	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1091	+ Excitation energies: 1 2.692421e-01 7.326508e+00 1.692282e+02 -6.094267e-01 (6 -> 8)
	1092	+ Excitation energies: 2 2.853566e-01 7.765009e+00 1.596717e+02 8.575775e-01 (6 -> 7)
	1093	+ Excitation energies: 3 2.895681e-01 7.879613e+00 1.573494e+02 -7.903693e-01 (5 -> 7)
	1094	+ Excitation energies: 4 2.934317e-01 7.984746e+00 1.552776e+02 7.670058e-01 (6 -> 10)
	1095	+ Excitation energies: 5 2.951230e-01 8.030771e+00 1.543877e+02 5.756707e-01 (6 -> 12)
	1096	+ Excitation energies: 6 3.012249e-01 8.196812e+00 1.512603e+02 5.902745e-01 (5 -> 13)
	1097	+ Excitation energies: 7 3.232128e-01 8.795137e+00 1.409702e+02 7.113058e-01 (6 -> 9)
	1098	+ Excitation energies: 8 3.247726e-01 8.837583e+00 1.402931e+02 8.514946e-01 (4 -> 7)
	1099	+ Excitation energies: 9 3.350542e-01 9.117362e+00 1.359880e+02 8.498793e-01 (6 -> 11)
	1100	+ Excitation energies: 10 3.402893e-01 9.259817e+00 1.338960e+02 8.918826e-01 (5 -> 11)
	1101	+ Excitation energies: 11 3.425824e-01 9.322217e+00 1.329997e+02 5.915003e-01 (5 -> 9)
	1102	+ Excitation energies: 12 3.464540e-01 9.427569e+00 1.315134e+02 5.808070e-01 (5 -> 8)
	1103	+ Excitation energies: 13 3.490745e-01 9.498877e+00 1.305262e+02 6.902776e-01 (5 -> 12)
	1104	+ Excitation energies: 14 3.606780e-01 9.814625e+00 1.263270e+02 5.941442e-01 (6 -> 12)
	1105	+ Excitation energies: 15 3.618291e-01 9.845951e+00 1.259251e+02 6.406703e-01 (6 -> 13)
	1106	+ Excitation energies: 16 3.880034e-01 1.055819e+01 1.174303e+02 8.837522e-01 (4 -> 8)
	1107	+ Excitation energies: 17 3.940806e-01 1.072357e+01 1.156194e+02 9.002066e-01 (4 -> 9)
	1108	+ Excitation energies: 18 4.002297e-01 1.089089e+01 1.138430e+02 8.971272e-01 (4 -> 10)
	1109	+ Excitation energies: 19 4.018662e-01 1.093542e+01 1.133794e+02 9.720967e-01 (4 -> 12)
	1110	+ Excitation energies: 20 4.052686e-01 1.102801e+01 1.124276e+02 9.666561e-01 (4 -> 13)
	1111	+ Excitation energies: 21 4.123176e-01 1.121982e+01 1.105055e+02 8.585596e-01 (4 -> 11)
	1112	+ Excitation energies: 22 4.336870e-01 1.180132e+01 1.050605e+02 -7.765407e-01 (3 -> 7)
	1113	+ Excitation energies: 23 4.391882e-01 1.195101e+01 1.037445e+02 7.679362e-01 (2 -> 7)
	1114	+ Excitation energies: 24 4.635250e-01 1.261326e+01 9.829753e+01 8.274066e-01 (3 -> 8)
	1115	+ Excitation energies: 25 4.691194e-01 1.276549e+01 9.712530e+01 7.573184e-01 (3 -> 9)
	1116	+ Excitation energies: 26 4.719690e-01 1.284303e+01 9.653888e+01 7.530637e-01 (2 -> 8)
	1117	+ Excitation energies: 27 4.755615e-01 1.294079e+01 9.580961e+01 8.435647e-01 (2 -> 9)
	1118	+ Excitation energies: 28 4.765297e-01 1.296714e+01 9.561495e+01 8.276821e-01 (3 -> 10)
	1119	+ Excitation energies: 29 4.811551e-01 1.309300e+01 9.469578e+01 6.630884e-01 (2 -> 10)
	1120	+ Excitation energies: 30 4.873641e-01 1.326196e+01 9.348936e+01 5.363033e-01 (3 -> 12)
	1121	+ Excitation energies: 31 4.887739e-01 1.330032e+01 9.321970e+01 7.911777e-01 (3 -> 11)
	1122	+ Excitation energies: 32 4.931871e-01 1.342041e+01 9.238555e+01 8.266280e-01 (2 -> 11)
	1123	+ Excitation energies: 33 4.949704e-01 1.346894e+01 9.205269e+01 -7.420233e-01 (2 -> 12)
	1124	+ Excitation energies: 34 5.032737e-01 1.369488e+01 9.053395e+01 7.214462e-01 (2 -> 13)
	1125	+ Excitation energies: 35 5.036287e-01 1.370454e+01 9.047015e+01 6.328297e-01 (3 -> 13)
	1126	+ Excitation energies: 36 7.092462e-01 1.929972e+01 6.424195e+01 9.180126e-01 (1 -> 7)
	1127	+ Excitation energies: 37 7.140370e-01 1.943009e+01 6.381092e+01 9.312450e-01 (1 -> 8)
	1128	+ Excitation energies: 38 7.171533e-01 1.951489e+01 6.353364e+01 9.466763e-01 (1 -> 9)
	1129	+ Excitation energies: 39 7.269495e-01 1.978146e+01 6.267747e+01 9.551115e-01 (1 -> 10)
	1130	+ Excitation energies: 40 7.439494e-01 2.024405e+01 6.124524e+01 9.833028e-01 (1 -> 12)
	1131	+ Excitation energies: 41 7.468256e-01 2.032232e+01 6.100937e+01 9.739570e-01 (1 -> 11)
	1132	+ Excitation energies: 42 7.477747e-01 2.034815e+01 6.093193e+01 9.751903e-01 (1 -> 13)
	1133	+ Excitation energies: 43 1.107613e+00 3.013993e+01 4.113653e+01 -7.761725e-01 (0 -> 7)
	1134	+ Excitation energies: 44 1.148993e+00 3.126594e+01 3.965504e+01 9.360804e-01 (0 -> 8)
	1135	+ Excitation energies: 45 1.152975e+00 3.137430e+01 3.951808e+01 9.470608e-01 (0 -> 9)
	1136	+ Excitation energies: 46 1.162334e+00 3.162897e+01 3.919988e+01 9.562501e-01 (0 -> 10)
	1137	+ Excitation energies: 47 1.171332e+00 3.187381e+01 3.889877e+01 8.385748e-01 (0 -> 11)
	1138	+ Excitation energies: 48 1.176318e+00 3.200951e+01 3.873387e+01 9.933816e-01 (0 -> 12)
	1139	+ Excitation energies: 49 1.181403e+00 3.214788e+01 3.856715e+01 9.928432e-01 (0 -> 13)
1140	1140
1141	1141	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1142	1142	Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01

		@@ -1294,7 +1294,7 @@ geometry_end \|
1294	1294	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
1295	1295
1296	1296
1297		- Elapsed time(omp) for the CIS = 0.033602[s].
	1297	+ Elapsed time(omp) for the CIS = 0.033599[s].
1298	1298	******** DONE: PM3-CIS ********
1299	1299
1300	1300

		@@ -1390,13 +1390,13 @@ geometry_end \|
1390	1390	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02
1391	1391	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02
1392	1392
1393		- Elapsed time(omp) for the SCF = 0.004530[s].
	1393	+ Elapsed time(omp) for the SCF = 0.004485[s].
1394	1394	******** DONE: PM3-SCF ********
1395	1395
1396	1396
1397	1397	******** START: PM3-CIS ********
1398	1398	----------- START: Calculation of the CIS matrix -----------
1399		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027100[s].
	1399	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027085[s].
1400	1400	----------- DONE: Calculation of the CIS matrix -----------
1401	1401
1402	1402	====== START: Direct-CIS =====

		@@ -1404,56 +1404,56 @@ geometry_end \|
1404	1404	====== DONE: Direct-CIS =====
1405	1405
1406	1406
1407		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1408		- Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8)
1409		- Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7)
1410		- Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7)
1411		- Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10)
1412		- Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12)
1413		- Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13)
1414		- Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9)
1415		- Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7)
1416		- Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11)
1417		- Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11)
1418		- Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9)
1419		- Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8)
1420		- Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12)
1421		- Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12)
1422		- Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13)
1423		- Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8)
1424		- Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9)
1425		- Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10)
1426		- Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12)
1427		- Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13)
1428		- Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11)
1429		- Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7)
1430		- Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7)
1431		- Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8)
1432		- Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9)
1433		- Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8)
1434		- Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9)
1435		- Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10)
1436		- Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10)
1437		- Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12)
1438		- Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11)
1439		- Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11)
1440		- Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12)
1441		- Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13)
1442		- Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13)
1443		- Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7)
1444		- Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8)
1445		- Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9)
1446		- Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10)
1447		- Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12)
1448		- Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11)
1449		- Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13)
1450		- Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7)
1451		- Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8)
1452		- Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9)
1453		- Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10)
1454		- Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11)
1455		- Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12)
1456		- Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13)
	1407	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1408	+ Excitation energies: 1 2.692363e-01 7.326352e+00 1.692319e+02 -6.096842e-01 (6 -> 8)
	1409	+ Excitation energies: 2 2.853524e-01 7.764896e+00 1.596740e+02 8.577323e-01 (6 -> 7)
	1410	+ Excitation energies: 3 2.895581e-01 7.879340e+00 1.573548e+02 -7.910549e-01 (5 -> 7)
	1411	+ Excitation energies: 4 2.934308e-01 7.984721e+00 1.552781e+02 7.674555e-01 (6 -> 10)
	1412	+ Excitation energies: 5 2.951222e-01 8.030748e+00 1.543881e+02 5.757479e-01 (6 -> 12)
	1413	+ Excitation energies: 6 3.012160e-01 8.196570e+00 1.512647e+02 5.903424e-01 (5 -> 13)
	1414	+ Excitation energies: 7 3.232008e-01 8.794812e+00 1.409754e+02 7.115937e-01 (6 -> 9)
	1415	+ Excitation energies: 8 3.247836e-01 8.837883e+00 1.402884e+02 8.520134e-01 (4 -> 7)
	1416	+ Excitation energies: 9 3.350561e-01 9.117414e+00 1.359872e+02 8.499645e-01 (6 -> 11)
	1417	+ Excitation energies: 10 3.402868e-01 9.259750e+00 1.338969e+02 8.917771e-01 (5 -> 11)
	1418	+ Excitation energies: 11 3.425729e-01 9.321959e+00 1.330034e+02 5.919940e-01 (5 -> 9)
	1419	+ Excitation energies: 12 3.464378e-01 9.427128e+00 1.315196e+02 5.811243e-01 (5 -> 8)
	1420	+ Excitation energies: 13 3.490639e-01 9.498588e+00 1.305301e+02 6.902253e-01 (5 -> 12)
	1421	+ Excitation energies: 14 3.606710e-01 9.814435e+00 1.263294e+02 5.940586e-01 (6 -> 12)
	1422	+ Excitation energies: 15 3.618183e-01 9.845656e+00 1.259288e+02 6.404252e-01 (6 -> 13)
	1423	+ Excitation energies: 16 3.880149e-01 1.055851e+01 1.174268e+02 8.842108e-01 (4 -> 8)
	1424	+ Excitation energies: 17 3.940834e-01 1.072364e+01 1.156186e+02 9.005243e-01 (4 -> 9)
	1425	+ Excitation energies: 18 4.002411e-01 1.089120e+01 1.138398e+02 8.973934e-01 (4 -> 10)
	1426	+ Excitation energies: 19 4.018798e-01 1.093579e+01 1.133756e+02 9.721980e-01 (4 -> 12)
	1427	+ Excitation energies: 20 4.052764e-01 1.102822e+01 1.124254e+02 9.667132e-01 (4 -> 13)
	1428	+ Excitation energies: 21 4.123310e-01 1.122019e+01 1.105019e+02 8.585567e-01 (4 -> 11)
	1429	+ Excitation energies: 22 4.336875e-01 1.180133e+01 1.050604e+02 -7.770447e-01 (3 -> 7)
	1430	+ Excitation energies: 23 4.391814e-01 1.195083e+01 1.037461e+02 7.684206e-01 (2 -> 7)
	1431	+ Excitation energies: 24 4.635199e-01 1.261312e+01 9.829862e+01 8.277394e-01 (3 -> 8)
	1432	+ Excitation energies: 25 4.691079e-01 1.276518e+01 9.712768e+01 7.576230e-01 (3 -> 9)
	1433	+ Excitation energies: 26 4.719578e-01 1.284273e+01 9.654117e+01 7.533227e-01 (2 -> 8)
	1434	+ Excitation energies: 27 4.755445e-01 1.294033e+01 9.581303e+01 8.444891e-01 (2 -> 9)
	1435	+ Excitation energies: 28 4.765302e-01 1.296715e+01 9.561485e+01 8.285771e-01 (3 -> 10)
	1436	+ Excitation energies: 29 4.811506e-01 1.309288e+01 9.469666e+01 6.634447e-01 (2 -> 10)
	1437	+ Excitation energies: 30 4.873545e-01 1.326170e+01 9.349120e+01 5.367709e-01 (3 -> 12)
	1438	+ Excitation energies: 31 4.887707e-01 1.330023e+01 9.322033e+01 7.918156e-01 (3 -> 11)
	1439	+ Excitation energies: 32 4.931790e-01 1.342019e+01 9.238706e+01 8.266190e-01 (2 -> 11)
	1440	+ Excitation energies: 33 4.949608e-01 1.346868e+01 9.205448e+01 -7.418885e-01 (2 -> 12)
	1441	+ Excitation energies: 34 5.032630e-01 1.369459e+01 9.053589e+01 7.217656e-01 (2 -> 13)
	1442	+ Excitation energies: 35 5.036181e-01 1.370426e+01 9.047204e+01 6.331526e-01 (3 -> 13)
	1443	+ Excitation energies: 36 7.092407e-01 1.929958e+01 6.424245e+01 9.185145e-01 (1 -> 7)
	1444	+ Excitation energies: 37 7.140293e-01 1.942988e+01 6.381161e+01 9.316589e-01 (1 -> 8)
	1445	+ Excitation energies: 38 7.171405e-01 1.951454e+01 6.353477e+01 9.470365e-01 (1 -> 9)
	1446	+ Excitation energies: 39 7.269464e-01 1.978138e+01 6.267774e+01 9.553927e-01 (1 -> 10)
	1447	+ Excitation energies: 40 7.439461e-01 2.024397e+01 6.124551e+01 9.832983e-01 (1 -> 12)
	1448	+ Excitation energies: 41 7.468275e-01 2.032237e+01 6.100922e+01 9.737689e-01 (1 -> 11)
	1449	+ Excitation energies: 42 7.477666e-01 2.034793e+01 6.093260e+01 9.749943e-01 (1 -> 13)
	1450	+ Excitation energies: 43 1.107604e+00 3.013968e+01 4.113687e+01 -7.766833e-01 (0 -> 7)
	1451	+ Excitation energies: 44 1.148980e+00 3.126559e+01 3.965548e+01 9.365592e-01 (0 -> 8)
	1452	+ Excitation energies: 45 1.152957e+00 3.137380e+01 3.951871e+01 9.475566e-01 (0 -> 9)
	1453	+ Excitation energies: 46 1.162326e+00 3.162876e+01 3.920014e+01 9.566013e-01 (0 -> 10)
	1454	+ Excitation energies: 47 1.171323e+00 3.187358e+01 3.889906e+01 8.385203e-01 (0 -> 11)
	1455	+ Excitation energies: 48 1.176310e+00 3.200927e+01 3.873415e+01 9.933830e-01 (0 -> 12)
	1456	+ Excitation energies: 49 1.181387e+00 3.214743e+01 3.856769e+01 9.928439e-01 (0 -> 13)
1457	1457
1458	1458	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1459	1459	Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02

		@@ -1611,7 +1611,7 @@ geometry_end \|
1611	1611	Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 2.982336e-05
1612	1612
1613	1613
1614		- Elapsed time(omp) for the CIS = 0.033674[s].
	1614	+ Elapsed time(omp) for the CIS = 0.033520[s].
1615	1615	******** DONE: PM3-CIS ********
1616	1616
1617	1617

		@@ -1707,13 +1707,13 @@ geometry_end \|
1707	1707	Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02
1708	1708	Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02
1709	1709
1710		- Elapsed time(omp) for the SCF = 0.004519[s].
	1710	+ Elapsed time(omp) for the SCF = 0.004527[s].
1711	1711	******** DONE: PM3-SCF ********
1712	1712
1713	1713
1714	1714	******** START: PM3-CIS ********
1715	1715	----------- START: Calculation of the CIS matrix -----------
1716		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027404[s].
	1716	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027023[s].
1717	1717	----------- DONE: Calculation of the CIS matrix -----------
1718	1718
1719	1719	====== START: Direct-CIS =====

		@@ -1721,56 +1721,56 @@ geometry_end \|
1721	1721	====== DONE: Direct-CIS =====
1722	1722
1723	1723
1724		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1725		- Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8)
1726		- Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7)
1727		- Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7)
1728		- Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10)
1729		- Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12)
1730		- Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13)
1731		- Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9)
1732		- Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7)
1733		- Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11)
1734		- Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11)
1735		- Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9)
1736		- Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8)
1737		- Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12)
1738		- Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12)
1739		- Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13)
1740		- Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8)
1741		- Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9)
1742		- Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10)
1743		- Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12)
1744		- Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13)
1745		- Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11)
1746		- Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7)
1747		- Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7)
1748		- Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8)
1749		- Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9)
1750		- Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8)
1751		- Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9)
1752		- Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10)
1753		- Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10)
1754		- Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12)
1755		- Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11)
1756		- Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11)
1757		- Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12)
1758		- Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13)
1759		- Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13)
1760		- Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7)
1761		- Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8)
1762		- Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9)
1763		- Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10)
1764		- Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12)
1765		- Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11)
1766		- Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13)
1767		- Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7)
1768		- Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8)
1769		- Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9)
1770		- Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10)
1771		- Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11)
1772		- Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12)
1773		- Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13)
	1724	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1725	+ Excitation energies: 1 2.692289e-01 7.326150e+00 1.692365e+02 -6.100144e-01 (6 -> 8)
	1726	+ Excitation energies: 2 2.853470e-01 7.764750e+00 1.596770e+02 8.579288e-01 (6 -> 7)
	1727	+ Excitation energies: 3 2.895452e-01 7.878989e+00 1.573618e+02 -7.919356e-01 (5 -> 7)
	1728	+ Excitation energies: 4 2.934296e-01 7.984689e+00 1.552787e+02 7.680278e-01 (6 -> 10)
	1729	+ Excitation energies: 5 2.951211e-01 8.030719e+00 1.543887e+02 5.758460e-01 (6 -> 12)
	1730	+ Excitation energies: 6 3.012046e-01 8.196260e+00 1.512705e+02 5.904300e-01 (5 -> 13)
	1731	+ Excitation energies: 7 3.231854e-01 8.794394e+00 1.409821e+02 7.119580e-01 (6 -> 9)
	1732	+ Excitation energies: 8 3.247978e-01 8.838268e+00 1.402822e+02 8.526764e-01 (4 -> 7)
	1733	+ Excitation energies: 9 3.350586e-01 9.117482e+00 1.359862e+02 8.500730e-01 (6 -> 11)
	1734	+ Excitation energies: 10 3.402836e-01 9.259663e+00 1.338982e+02 8.916388e-01 (5 -> 11)
	1735	+ Excitation energies: 11 3.425608e-01 9.321627e+00 1.330081e+02 5.926236e-01 (5 -> 9)
	1736	+ Excitation energies: 12 3.464170e-01 9.426562e+00 1.315275e+02 5.815303e-01 (5 -> 8)
	1737	+ Excitation energies: 13 3.490502e-01 9.498216e+00 1.305353e+02 6.901570e-01 (5 -> 12)
	1738	+ Excitation energies: 14 3.606620e-01 9.814191e+00 1.263326e+02 5.939479e-01 (6 -> 12)
	1739	+ Excitation energies: 15 3.618044e-01 9.845276e+00 1.259337e+02 6.401096e-01 (6 -> 13)
	1740	+ Excitation energies: 16 3.880298e-01 1.055891e+01 1.174223e+02 8.847991e-01 (4 -> 8)
	1741	+ Excitation energies: 17 3.940871e-01 1.072374e+01 1.156175e+02 9.009285e-01 (4 -> 9)
	1742	+ Excitation energies: 18 4.002557e-01 1.089160e+01 1.138356e+02 8.977316e-01 (4 -> 10)
	1743	+ Excitation energies: 19 4.018972e-01 1.093627e+01 1.133707e+02 9.723270e-01 (4 -> 12)
	1744	+ Excitation energies: 20 4.052864e-01 1.102849e+01 1.124226e+02 9.667859e-01 (4 -> 13)
	1745	+ Excitation energies: 21 4.123482e-01 1.122065e+01 1.104973e+02 8.585528e-01 (4 -> 11)
	1746	+ Excitation energies: 22 4.336880e-01 1.180135e+01 1.050602e+02 -7.776911e-01 (3 -> 7)
	1747	+ Excitation energies: 23 4.391726e-01 1.195059e+01 1.037482e+02 7.690419e-01 (2 -> 7)
	1748	+ Excitation energies: 24 4.635133e-01 1.261294e+01 9.830001e+01 8.281658e-01 (3 -> 8)
	1749	+ Excitation energies: 25 4.690931e-01 1.276477e+01 9.713074e+01 7.580092e-01 (3 -> 9)
	1750	+ Excitation energies: 26 4.719434e-01 1.284234e+01 9.654413e+01 7.536550e-01 (2 -> 8)
	1751	+ Excitation energies: 27 4.755226e-01 1.293973e+01 9.581744e+01 8.456239e-01 (2 -> 9)
	1752	+ Excitation energies: 28 4.765308e-01 1.296717e+01 9.561471e+01 8.296795e-01 (3 -> 10)
	1753	+ Excitation energies: 29 4.811448e-01 1.309272e+01 9.469780e+01 6.639020e-01 (2 -> 10)
	1754	+ Excitation energies: 30 4.873421e-01 1.326136e+01 9.349358e+01 5.373624e-01 (3 -> 12)
	1755	+ Excitation energies: 31 4.887665e-01 1.330012e+01 9.322112e+01 7.926205e-01 (3 -> 11)
	1756	+ Excitation energies: 32 4.931687e-01 1.341991e+01 9.238900e+01 8.266076e-01 (2 -> 11)
	1757	+ Excitation energies: 33 4.949484e-01 1.346834e+01 9.205678e+01 -7.417152e-01 (2 -> 12)
	1758	+ Excitation energies: 34 5.032491e-01 1.369422e+01 9.053838e+01 7.221699e-01 (2 -> 13)
	1759	+ Excitation energies: 35 5.036045e-01 1.370389e+01 9.047448e+01 6.335621e-01 (3 -> 13)
	1760	+ Excitation energies: 36 7.092337e-01 1.929938e+01 6.424309e+01 9.191591e-01 (1 -> 7)
	1761	+ Excitation energies: 37 7.140194e-01 1.942961e+01 6.381249e+01 9.321904e-01 (1 -> 8)
	1762	+ Excitation energies: 38 7.171241e-01 1.951410e+01 6.353623e+01 9.474946e-01 (1 -> 9)
	1763	+ Excitation energies: 39 7.269424e-01 1.978127e+01 6.267809e+01 9.557494e-01 (1 -> 10)
	1764	+ Excitation energies: 40 7.439420e-01 2.024385e+01 6.124585e+01 9.832925e-01 (1 -> 12)
	1765	+ Excitation energies: 41 7.468298e-01 2.032244e+01 6.100903e+01 9.735156e-01 (1 -> 11)
	1766	+ Excitation energies: 42 7.477561e-01 2.034764e+01 6.093345e+01 9.747312e-01 (1 -> 13)
	1767	+ Excitation energies: 43 1.107592e+00 3.013936e+01 4.113730e+01 -7.773384e-01 (0 -> 7)
	1768	+ Excitation energies: 44 1.148964e+00 3.126515e+01 3.965605e+01 9.371734e-01 (0 -> 8)
	1769	+ Excitation energies: 45 1.152933e+00 3.137315e+01 3.951952e+01 9.481874e-01 (0 -> 9)
	1770	+ Excitation energies: 46 1.162317e+00 3.162850e+01 3.920047e+01 9.570473e-01 (0 -> 10)
	1771	+ Excitation energies: 47 1.171312e+00 3.187327e+01 3.889943e+01 8.384507e-01 (0 -> 11)
	1772	+ Excitation energies: 48 1.176298e+00 3.200896e+01 3.873453e+01 9.933847e-01 (0 -> 12)
	1773	+ Excitation energies: 49 1.181366e+00 3.214686e+01 3.856838e+01 9.928447e-01 (0 -> 13)
1774	1774
1775	1775	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1776	1776	Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02

		@@ -1928,7 +1928,7 @@ geometry_end \|
1928	1928	Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 2.952996e-05
1929	1929
1930	1930
1931		- Elapsed time(omp) for the CIS = 0.034367[s].
	1931	+ Elapsed time(omp) for the CIS = 0.033370[s].
1932	1932	******** DONE: PM3-CIS ********
1933	1933
1934	1934

		@@ -1976,9 +1976,9 @@ geometry_end \|
1976	1976
1977	1977
1978	1978	>>>>> The MolDS finished normally! <<<<<
1979		- >>>>> CPU time: 0.838239[s]. <<<<<
1980		- >>>>> Elapsed time: 1[s]. <<<<<
1981		- >>>>> Elapsed time(OMP): 0.833677[s]. <<<<<
	1979	+ >>>>> CPU time: 0.834857[s]. <<<<<
	1980	+ >>>>> Elapsed time: 0[s]. <<<<<
	1981	+ >>>>> Elapsed time(OMP): 0.830262[s]. <<<<<
1982	1982	>>>>> See you. <<<<<
1983	1983
1984	1984

--- a/test/c2h6_pm3pddg_davidsonCIS_singlet.dat

+++ b/test/c2h6_pm3pddg_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:2 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:45 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -122,13 +122,13 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
122	122	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
123	123	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
124	124
125		- Elapsed time(omp) for the SCF = 0.014691[s].
	125	+ Elapsed time(omp) for the SCF = 0.011565[s].
126	126	******** DONE: PM3/PDDG-SCF ********
127	127
128	128
129	129	******** START: PM3/PDDG-CIS ********
130	130	----------- START: Calculation of the CIS matrix -----------
131		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027879[s].
	131	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027983[s].
132	132	----------- DONE: Calculation of the CIS matrix -----------
133	133
134	134	====== START: Davidson-CIS =====

		@@ -206,11 +206,11 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
206	206	====== DONE: Davidson-CIS =====
207	207
208	208
209		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
210		- Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
211		- Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
212		- Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
213		- Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8)
	209	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	210	+ Excitation energies: 1 2.785983e-01 7.581107e+00 1.635450e+02 -6.392040e-01 (6 -> 9)
	211	+ Excitation energies: 2 2.791917e-01 7.597252e+00 1.631974e+02 9.099852e-01 (6 -> 7)
	212	+ Excitation energies: 3 2.837531e-01 7.721375e+00 1.605740e+02 9.016325e-01 (5 -> 7)
	213	+ Excitation energies: 4 2.901090e-01 7.894332e+00 1.570560e+02 8.681947e-01 (6 -> 8)
214	214
215	215	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
216	216	Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01

		@@ -233,7 +233,7 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
233	233	Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 1.905964e-03
234	234
235	235
236		- Elapsed time(omp) for the CIS = 0.105951[s].
	236	+ Elapsed time(omp) for the CIS = 0.108355[s].
237	237	******** DONE: PM3/PDDG-CIS ********
238	238
239	239

		@@ -243,9 +243,9 @@ h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \| -1.0401 \| 0.0000 \| geometry_end \|
243	243
244	244
245	245	>>>>> The MolDS finished normally! <<<<<
246		- >>>>> CPU time: 0.123651[s]. <<<<<
	246	+ >>>>> CPU time: 0.123073[s]. <<<<<
247	247	>>>>> Elapsed time: 0[s]. <<<<<
248		- >>>>> Elapsed time(OMP): 0.122086[s]. <<<<<
	248	+ >>>>> Elapsed time(OMP): 0.121359[s]. <<<<<
249	249	>>>>> See you. <<<<<
250	250
251	251

--- a/test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat

+++ b/test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:2 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:46 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -129,13 +129,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
129	129	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
130	130	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
131	131
132		- Elapsed time(omp) for the SCF = 0.014593[s].
	132	+ Elapsed time(omp) for the SCF = 0.011316[s].
133	133	******** DONE: PM3/PDDG-SCF ********
134	134
135	135
136	136	******** START: PM3/PDDG-CIS ********
137	137	----------- START: Calculation of the CIS matrix -----------
138		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027270[s].
	138	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027381[s].
139	139	----------- DONE: Calculation of the CIS matrix -----------
140	140
141	141	====== START: Davidson-CIS =====

		@@ -213,11 +213,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
213	213	====== DONE: Davidson-CIS =====
214	214
215	215
216		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
217		- Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
218		- Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
219		- Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
220		- Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8)
	216	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	217	+ Excitation energies: 1 2.785983e-01 7.581107e+00 1.635450e+02 -6.392040e-01 (6 -> 9)
	218	+ Excitation energies: 2 2.791917e-01 7.597252e+00 1.631974e+02 9.099852e-01 (6 -> 7)
	219	+ Excitation energies: 3 2.837531e-01 7.721375e+00 1.605740e+02 9.016325e-01 (5 -> 7)
	220	+ Excitation energies: 4 2.901090e-01 7.894332e+00 1.570560e+02 8.681947e-01 (6 -> 8)
221	221
222	222	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
223	223	Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01

		@@ -240,7 +240,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
240	240	Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 1.905964e-03
241	241
242	242
243		- Elapsed time(omp) for the CIS = 0.106021[s].
	243	+ Elapsed time(omp) for the CIS = 0.105214[s].
244	244	******** DONE: PM3/PDDG-CIS ********
245	245
246	246

		@@ -333,13 +333,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
333	333	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02
334	334	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02
335	335
336		- Elapsed time(omp) for the SCF = 0.004120[s].
	336	+ Elapsed time(omp) for the SCF = 0.004078[s].
337	337	******** DONE: PM3/PDDG-SCF ********
338	338
339	339
340	340	******** START: PM3/PDDG-CIS ********
341	341	----------- START: Calculation of the CIS matrix -----------
342		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026931[s].
	342	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026972[s].
343	343	----------- DONE: Calculation of the CIS matrix -----------
344	344
345	345	====== START: Davidson-CIS =====

		@@ -417,11 +417,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
417	417	====== DONE: Davidson-CIS =====
418	418
419	419
420		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
421		- Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9)
422		- Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7)
423		- Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7)
424		- Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8)
	420	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	421	+ Excitation energies: 1 2.785977e-01 7.581090e+00 1.635454e+02 -6.391997e-01 (6 -> 9)
	422	+ Excitation energies: 2 2.791911e-01 7.597237e+00 1.631978e+02 9.099848e-01 (6 -> 7)
	423	+ Excitation energies: 3 2.837519e-01 7.721343e+00 1.605747e+02 9.016391e-01 (5 -> 7)
	424	+ Excitation energies: 4 2.901088e-01 7.894327e+00 1.570561e+02 8.681948e-01 (6 -> 8)
425	425
426	426	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
427	427	Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01

		@@ -444,7 +444,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
444	444	Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 1.905285e-03
445	445
446	446
447		- Elapsed time(omp) for the CIS = 0.104264[s].
	447	+ Elapsed time(omp) for the CIS = 0.103666[s].
448	448	******** DONE: PM3/PDDG-CIS ********
449	449
450	450

		@@ -539,13 +539,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
539	539	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02
540	540	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02
541	541
542		- Elapsed time(omp) for the SCF = 0.004297[s].
	542	+ Elapsed time(omp) for the SCF = 0.004306[s].
543	543	******** DONE: PM3/PDDG-SCF ********
544	544
545	545
546	546	******** START: PM3/PDDG-CIS ********
547	547	----------- START: Calculation of the CIS matrix -----------
548		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026998[s].
	548	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027043[s].
549	549	----------- DONE: Calculation of the CIS matrix -----------
550	550
551	551	====== START: Davidson-CIS =====

		@@ -623,11 +623,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
623	623	====== DONE: Davidson-CIS =====
624	624
625	625
626		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
627		- Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9)
628		- Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7)
629		- Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7)
630		- Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8)
	626	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	627	+ Excitation energies: 1 2.785955e-01 7.581029e+00 1.635467e+02 -6.391876e-01 (6 -> 9)
	628	+ Excitation energies: 2 2.791892e-01 7.597184e+00 1.631989e+02 9.099833e-01 (6 -> 7)
	629	+ Excitation energies: 3 2.837478e-01 7.721232e+00 1.605770e+02 9.016581e-01 (5 -> 7)
	630	+ Excitation energies: 4 2.901079e-01 7.894302e+00 1.570566e+02 8.681947e-01 (6 -> 8)
631	631
632	632	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
633	633	Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01

		@@ -650,7 +650,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
650	650	Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 1.903356e-03
651	651
652	652
653		- Elapsed time(omp) for the CIS = 0.103871[s].
	653	+ Elapsed time(omp) for the CIS = 0.103759[s].
654	654	******** DONE: PM3/PDDG-CIS ********
655	655
656	656

		@@ -746,13 +746,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
746	746	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02
747	747	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02
748	748
749		- Elapsed time(omp) for the SCF = 0.004586[s].
	749	+ Elapsed time(omp) for the SCF = 0.004523[s].
750	750	******** DONE: PM3/PDDG-SCF ********
751	751
752	752
753	753	******** START: PM3/PDDG-CIS ********
754	754	----------- START: Calculation of the CIS matrix -----------
755		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027358[s].
	755	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026941[s].
756	756	----------- DONE: Calculation of the CIS matrix -----------
757	757
758	758	====== START: Davidson-CIS =====

		@@ -830,11 +830,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
830	830	====== DONE: Davidson-CIS =====
831	831
832	832
833		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
834		- Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9)
835		- Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7)
836		- Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7)
837		- Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8)
	833	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	834	+ Excitation energies: 1 2.785916e-01 7.580925e+00 1.635489e+02 -6.391677e-01 (6 -> 9)
	835	+ Excitation energies: 2 2.791859e-01 7.597095e+00 1.632008e+02 9.099807e-01 (6 -> 7)
	836	+ Excitation energies: 3 2.837410e-01 7.721046e+00 1.605808e+02 9.016895e-01 (5 -> 7)
	837	+ Excitation energies: 4 2.901064e-01 7.894259e+00 1.570574e+02 8.681946e-01 (6 -> 8)
838	838
839	839	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
840	840	Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01

		@@ -857,7 +857,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
857	857	Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 1.900161e-03
858	858
859	859
860		- Elapsed time(omp) for the CIS = 0.104314[s].
	860	+ Elapsed time(omp) for the CIS = 0.103403[s].
861	861	******** DONE: PM3/PDDG-CIS ********
862	862
863	863

		@@ -953,13 +953,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
953	953	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02
954	954	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02
955	955
956		- Elapsed time(omp) for the SCF = 0.004546[s].
	956	+ Elapsed time(omp) for the SCF = 0.004525[s].
957	957	******** DONE: PM3/PDDG-SCF ********
958	958
959	959
960	960	******** START: PM3/PDDG-CIS ********
961	961	----------- START: Calculation of the CIS matrix -----------
962		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026835[s].
	962	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026988[s].
963	963	----------- DONE: Calculation of the CIS matrix -----------
964	964
965	965	====== START: Davidson-CIS =====

		@@ -1037,11 +1037,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1037	1037	====== DONE: Davidson-CIS =====
1038	1038
1039	1039
1040		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1041		- Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9)
1042		- Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7)
1043		- Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7)
1044		- Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8)
	1040	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1041	+ Excitation energies: 1 2.785864e-01 7.580782e+00 1.635520e+02 -6.391395e-01 (6 -> 9)
	1042	+ Excitation energies: 2 2.791813e-01 7.596971e+00 1.632035e+02 9.099770e-01 (6 -> 7)
	1043	+ Excitation energies: 3 2.837315e-01 7.720788e+00 1.605862e+02 9.017335e-01 (5 -> 7)
	1044	+ Excitation energies: 4 2.901042e-01 7.894201e+00 1.570586e+02 8.681945e-01 (6 -> 8)
1045	1045
1046	1046	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1047	1047	Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01

		@@ -1064,7 +1064,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1064	1064	Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 1.895708e-03
1065	1065
1066	1066
1067		- Elapsed time(omp) for the CIS = 0.103926[s].
	1067	+ Elapsed time(omp) for the CIS = 0.103938[s].
1068	1068	******** DONE: PM3/PDDG-CIS ********
1069	1069
1070	1070

		@@ -1160,13 +1160,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1160	1160	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02
1161	1161	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02
1162	1162
1163		- Elapsed time(omp) for the SCF = 0.004585[s].
	1163	+ Elapsed time(omp) for the SCF = 0.004538[s].
1164	1164	******** DONE: PM3/PDDG-SCF ********
1165	1165
1166	1166
1167	1167	******** START: PM3/PDDG-CIS ********
1168	1168	----------- START: Calculation of the CIS matrix -----------
1169		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026945[s].
	1169	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026985[s].
1170	1170	----------- DONE: Calculation of the CIS matrix -----------
1171	1171
1172	1172	====== START: Davidson-CIS =====

		@@ -1244,11 +1244,11 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1244	1244	====== DONE: Davidson-CIS =====
1245	1245
1246	1246
1247		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1248		- Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9)
1249		- Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7)
1250		- Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7)
1251		- Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8)
	1247	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1248	+ Excitation energies: 1 2.785796e-01 7.580597e+00 1.635560e+02 -6.391030e-01 (6 -> 9)
	1249	+ Excitation energies: 2 2.791754e-01 7.596811e+00 1.632069e+02 9.099720e-01 (6 -> 7)
	1250	+ Excitation energies: 3 2.837193e-01 7.720457e+00 1.605931e+02 9.017899e-01 (5 -> 7)
	1251	+ Excitation energies: 4 2.901015e-01 7.894126e+00 1.570601e+02 8.681942e-01 (6 -> 8)
1252	1252
1253	1253	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1254	1254	Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01

		@@ -1271,7 +1271,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1271	1271	Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 1.890001e-03
1272	1272
1273	1273
1274		- Elapsed time(omp) for the CIS = 0.103812[s].
	1274	+ Elapsed time(omp) for the CIS = 0.104085[s].
1275	1275	******** DONE: PM3/PDDG-CIS ********
1276	1276
1277	1277

		@@ -1319,9 +1319,9 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1319	1319
1320	1320
1321	1321	>>>>> The MolDS finished normally! <<<<<
1322		- >>>>> CPU time: 1.26083[s]. <<<<<
	1322	+ >>>>> CPU time: 1.24386[s]. <<<<<
1323	1323	>>>>> Elapsed time: 1[s]. <<<<<
1324		- >>>>> Elapsed time(OMP): 1.25667[s]. <<<<<
	1324	+ >>>>> Elapsed time(OMP): 1.23913[s]. <<<<<
1325	1325	>>>>> See you. <<<<<
1326	1326
1327	1327

--- a/test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat

+++ b/test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:3 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:13:55 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -137,13 +137,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
137	137	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02
138	138	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02
139	139
140		- Elapsed time(omp) for the SCF = 0.006557[s].
	140	+ Elapsed time(omp) for the SCF = 0.006618[s].
141	141	******** DONE: PM3/PDDG-SCF ********
142	142
143	143
144	144	******** START: PM3/PDDG-CIS ********
145	145	----------- START: Calculation of the CIS matrix -----------
146		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027073[s].
	146	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027626[s].
147	147	----------- DONE: Calculation of the CIS matrix -----------
148	148
149	149	====== START: Davidson-CIS =====

		@@ -221,11 +221,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
221	221	====== DONE: Davidson-CIS =====
222	222
223	223
224		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
225		- Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9)
226		- Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7)
227		- Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7)
228		- Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8)
	224	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	225	+ Excitation energies: 1 2.784048e-01 7.575841e+00 1.636587e+02 -6.052166e-01 (6 -> 9)
	226	+ Excitation energies: 2 2.786854e-01 7.583475e+00 1.634939e+02 7.961128e-01 (6 -> 7)
	227	+ Excitation energies: 3 2.840534e-01 7.729549e+00 1.604042e+02 8.977023e-01 (5 -> 7)
	228	+ Excitation energies: 4 2.894151e-01 7.875449e+00 1.574326e+02 8.658274e-01 (6 -> 8)
229	229
230	230	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
231	231	Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01

		@@ -248,7 +248,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
248	248	Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 3.276473e-03
249	249
250	250
251		- Elapsed time(omp) for the CIS = 0.105066[s].
	251	+ Elapsed time(omp) for the CIS = 0.108539[s].
252	252	******** DONE: PM3/PDDG-CIS ********
253	253
254	254

		@@ -314,13 +314,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
314	314	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02
315	315	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02
316	316
317		- Elapsed time(omp) for the SCF = 0.006415[s].
	317	+ Elapsed time(omp) for the SCF = 0.006507[s].
318	318	******** DONE: PM3/PDDG-SCF ********
319	319
320	320
321	321	******** START: PM3/PDDG-CIS ********
322	322	----------- START: Calculation of the CIS matrix -----------
323		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026874[s].
	323	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.028638[s].
324	324	----------- DONE: Calculation of the CIS matrix -----------
325	325
326	326	====== START: Davidson-CIS =====

		@@ -392,11 +392,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
392	392	====== DONE: Davidson-CIS =====
393	393
394	394
395		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
396		- Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9)
397		- Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7)
398		- Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7)
399		- Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8)
	395	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	396	+ Excitation energies: 1 2.777865e-01 7.559017e+00 1.640229e+02 -6.164769e-01 (6 -> 9)
	397	+ Excitation energies: 2 2.792249e-01 7.598156e+00 1.631780e+02 8.903907e-01 (6 -> 7)
	398	+ Excitation energies: 3 2.825126e-01 7.687622e+00 1.612790e+02 8.884748e-01 (5 -> 7)
	399	+ Excitation energies: 4 2.906636e-01 7.909423e+00 1.567563e+02 8.425806e-01 (6 -> 8)
400	400
401	401	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
402	402	Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01

		@@ -419,7 +419,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
419	419	Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01 6.461541e-03
420	420
421	421
422		- Elapsed time(omp) for the CIS = 0.088201[s].
	422	+ Elapsed time(omp) for the CIS = 0.090242[s].
423	423	******** DONE: PM3/PDDG-CIS ********
424	424
425	425

		@@ -484,13 +484,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
484	484	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02
485	485	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02
486	486
487		- Elapsed time(omp) for the SCF = 0.006294[s].
	487	+ Elapsed time(omp) for the SCF = 0.006195[s].
488	488	******** DONE: PM3/PDDG-SCF ********
489	489
490	490
491	491	******** START: PM3/PDDG-CIS ********
492	492	----------- START: Calculation of the CIS matrix -----------
493		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026955[s].
	493	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027666[s].
494	494	----------- DONE: Calculation of the CIS matrix -----------
495	495
496	496	====== START: Davidson-CIS =====

		@@ -568,11 +568,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
568	568	====== DONE: Davidson-CIS =====
569	569
570	570
571		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
572		- Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9)
573		- Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7)
574		- Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7)
575		- Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8)
	571	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	572	+ Excitation energies: 1 2.779770e-01 7.564199e+00 1.639106e+02 6.419120e-01 (6 -> 9)
	573	+ Excitation energies: 2 2.786179e-01 7.581641e+00 1.635335e+02 8.820037e-01 (6 -> 7)
	574	+ Excitation energies: 3 2.832583e-01 7.707912e+00 1.608545e+02 8.987327e-01 (5 -> 7)
	575	+ Excitation energies: 4 2.893216e-01 7.872906e+00 1.574834e+02 8.724954e-01 (6 -> 8)
576	576
577	577	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
578	578	Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02

		@@ -595,7 +595,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
595	595	Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01 3.048171e-04
596	596
597	597
598		- Elapsed time(omp) for the CIS = 0.104026[s].
	598	+ Elapsed time(omp) for the CIS = 0.104363[s].
599	599	******** DONE: PM3/PDDG-CIS ********
600	600
601	601

		@@ -674,13 +674,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
674	674	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02
675	675	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02
676	676
677		- Elapsed time(omp) for the SCF = 0.006474[s].
	677	+ Elapsed time(omp) for the SCF = 0.006419[s].
678	678	******** DONE: PM3/PDDG-SCF ********
679	679
680	680
681	681	******** START: PM3/PDDG-CIS ********
682	682	----------- START: Calculation of the CIS matrix -----------
683		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026900[s].
	683	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027160[s].
684	684	----------- DONE: Calculation of the CIS matrix -----------
685	685
686	686	====== START: Davidson-CIS =====

		@@ -758,11 +758,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
758	758	====== DONE: Davidson-CIS =====
759	759
760	760
761		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
762		- Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9)
763		- Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7)
764		- Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7)
765		- Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8)
	761	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	762	+ Excitation energies: 1 2.784036e-01 7.575809e+00 1.636594e+02 -6.049866e-01 (6 -> 9)
	763	+ Excitation energies: 2 2.786847e-01 7.583458e+00 1.634943e+02 7.956469e-01 (6 -> 7)
	764	+ Excitation energies: 3 2.840524e-01 7.729521e+00 1.604048e+02 8.977067e-01 (5 -> 7)
	765	+ Excitation energies: 4 2.894145e-01 7.875432e+00 1.574329e+02 8.658260e-01 (6 -> 8)
766	766
767	767	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
768	768	Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01

		@@ -785,7 +785,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
785	785	Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 3.275993e-03
786	786
787	787
788		- Elapsed time(omp) for the CIS = 0.104554[s].
	788	+ Elapsed time(omp) for the CIS = 0.104452[s].
789	789	******** DONE: PM3/PDDG-CIS ********
790	790
791	791

		@@ -851,13 +851,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
851	851	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02
852	852	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02
853	853
854		- Elapsed time(omp) for the SCF = 0.006476[s].
	854	+ Elapsed time(omp) for the SCF = 0.006287[s].
855	855	******** DONE: PM3/PDDG-SCF ********
856	856
857	857
858	858	******** START: PM3/PDDG-CIS ********
859	859	----------- START: Calculation of the CIS matrix -----------
860		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026851[s].
	860	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026917[s].
861	861	----------- DONE: Calculation of the CIS matrix -----------
862	862
863	863	====== START: Davidson-CIS =====

		@@ -929,11 +929,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
929	929	====== DONE: Davidson-CIS =====
930	930
931	931
932		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
933		- Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9)
934		- Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7)
935		- Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7)
936		- Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8)
	932	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	933	+ Excitation energies: 1 2.777858e-01 7.558996e+00 1.640234e+02 -6.164759e-01 (6 -> 9)
	934	+ Excitation energies: 2 2.792241e-01 7.598134e+00 1.631785e+02 8.903656e-01 (6 -> 7)
	935	+ Excitation energies: 3 2.825116e-01 7.687593e+00 1.612796e+02 8.884821e-01 (5 -> 7)
	936	+ Excitation energies: 4 2.906630e-01 7.909406e+00 1.567567e+02 8.425856e-01 (6 -> 8)
937	937
938	938	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
939	939	Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01

		@@ -956,7 +956,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
956	956	Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 6.460436e-03
957	957
958	958
959		- Elapsed time(omp) for the CIS = 0.088800[s].
	959	+ Elapsed time(omp) for the CIS = 0.087516[s].
960	960	******** DONE: PM3/PDDG-CIS ********
961	961
962	962

		@@ -1021,13 +1021,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1021	1021	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02
1022	1022	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02
1023	1023
1024		- Elapsed time(omp) for the SCF = 0.006143[s].
	1024	+ Elapsed time(omp) for the SCF = 0.006220[s].
1025	1025	******** DONE: PM3/PDDG-SCF ********
1026	1026
1027	1027
1028	1028	******** START: PM3/PDDG-CIS ********
1029	1029	----------- START: Calculation of the CIS matrix -----------
1030		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027080[s].
	1030	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027123[s].
1031	1031	----------- DONE: Calculation of the CIS matrix -----------
1032	1032
1033	1033	====== START: Davidson-CIS =====

		@@ -1105,11 +1105,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1105	1105	====== DONE: Davidson-CIS =====
1106	1106
1107	1107
1108		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1109		- Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9)
1110		- Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7)
1111		- Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7)
1112		- Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8)
	1108	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1109	+ Excitation energies: 1 2.779762e-01 7.564178e+00 1.639110e+02 6.418890e-01 (6 -> 9)
	1110	+ Excitation energies: 2 2.786173e-01 7.581624e+00 1.635338e+02 8.819449e-01 (6 -> 7)
	1111	+ Excitation energies: 3 2.832571e-01 7.707880e+00 1.608551e+02 8.987384e-01 (5 -> 7)
	1112	+ Excitation energies: 4 2.893214e-01 7.872898e+00 1.574836e+02 8.724943e-01 (6 -> 8)
1113	1113
1114	1114	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1115	1115	Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02

		@@ -1132,7 +1132,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1132	1132	Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 3.048380e-04
1133	1133
1134	1134
1135		- Elapsed time(omp) for the CIS = 0.104198[s].
	1135	+ Elapsed time(omp) for the CIS = 0.104321[s].
1136	1136	******** DONE: PM3/PDDG-CIS ********
1137	1137
1138	1138

		@@ -1210,13 +1210,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1210	1210	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02
1211	1211	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02
1212	1212
1213		- Elapsed time(omp) for the SCF = 0.006553[s].
	1213	+ Elapsed time(omp) for the SCF = 0.006471[s].
1214	1214	******** DONE: PM3/PDDG-SCF ********
1215	1215
1216	1216
1217	1217	******** START: PM3/PDDG-CIS ********
1218	1218	----------- START: Calculation of the CIS matrix -----------
1219		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026838[s].
	1219	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027578[s].
1220	1220	----------- DONE: Calculation of the CIS matrix -----------
1221	1221
1222	1222	====== START: Davidson-CIS =====

		@@ -1294,11 +1294,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1294	1294	====== DONE: Davidson-CIS =====
1295	1295
1296	1296
1297		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1298		- Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9)
1299		- Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7)
1300		- Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7)
1301		- Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8)
	1297	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1298	+ Excitation energies: 1 2.784002e-01 7.575714e+00 1.636614e+02 -6.042966e-01 (6 -> 9)
	1299	+ Excitation energies: 2 2.786828e-01 7.583405e+00 1.634954e+02 7.942513e-01 (6 -> 7)
	1300	+ Excitation energies: 3 2.840493e-01 7.729437e+00 1.604065e+02 8.977196e-01 (5 -> 7)
	1301	+ Excitation energies: 4 2.894126e-01 7.875381e+00 1.574339e+02 8.658216e-01 (6 -> 8)
1302	1302
1303	1303	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1304	1304	Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01

		@@ -1321,7 +1321,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1321	1321	Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 3.274555e-03
1322	1322
1323	1323
1324		- Elapsed time(omp) for the CIS = 0.104613[s].
	1324	+ Elapsed time(omp) for the CIS = 0.106459[s].
1325	1325	******** DONE: PM3/PDDG-CIS ********
1326	1326
1327	1327

		@@ -1387,13 +1387,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1387	1387	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02
1388	1388	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02
1389	1389
1390		- Elapsed time(omp) for the SCF = 0.006465[s].
	1390	+ Elapsed time(omp) for the SCF = 0.006472[s].
1391	1391	******** DONE: PM3/PDDG-SCF ********
1392	1392
1393	1393
1394	1394	******** START: PM3/PDDG-CIS ********
1395	1395	----------- START: Calculation of the CIS matrix -----------
1396		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027008[s].
	1396	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027351[s].
1397	1397	----------- DONE: Calculation of the CIS matrix -----------
1398	1398
1399	1399	====== START: Davidson-CIS =====

		@@ -1465,11 +1465,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1465	1465	====== DONE: Davidson-CIS =====
1466	1466
1467	1467
1468		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1469		- Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9)
1470		- Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7)
1471		- Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7)
1472		- Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8)
	1468	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1469	+ Excitation energies: 1 2.777835e-01 7.558933e+00 1.640247e+02 -6.164728e-01 (6 -> 9)
	1470	+ Excitation energies: 2 2.792216e-01 7.598068e+00 1.631799e+02 8.902903e-01 (6 -> 7)
	1471	+ Excitation energies: 3 2.825085e-01 7.687509e+00 1.612814e+02 8.885039e-01 (5 -> 7)
	1472	+ Excitation energies: 4 2.906611e-01 7.909355e+00 1.567577e+02 8.426006e-01 (6 -> 8)
1473	1473
1474	1474	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1475	1475	Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01

		@@ -1492,7 +1492,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1492	1492	Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 6.457122e-03
1493	1493
1494	1494
1495		- Elapsed time(omp) for the CIS = 0.088265[s].
	1495	+ Elapsed time(omp) for the CIS = 0.089955[s].
1496	1496	******** DONE: PM3/PDDG-CIS ********
1497	1497
1498	1498

		@@ -1557,13 +1557,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1557	1557	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02
1558	1558	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02
1559	1559
1560		- Elapsed time(omp) for the SCF = 0.006193[s].
	1560	+ Elapsed time(omp) for the SCF = 0.006164[s].
1561	1561	******** DONE: PM3/PDDG-SCF ********
1562	1562
1563	1563
1564	1564	******** START: PM3/PDDG-CIS ********
1565	1565	----------- START: Calculation of the CIS matrix -----------
1566		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026891[s].
	1566	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027102[s].
1567	1567	----------- DONE: Calculation of the CIS matrix -----------
1568	1568
1569	1569	====== START: Davidson-CIS =====

		@@ -1641,11 +1641,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1641	1641	====== DONE: Davidson-CIS =====
1642	1642
1643	1643
1644		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1645		- Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9)
1646		- Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7)
1647		- Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7)
1648		- Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8)
	1644	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1645	+ Excitation energies: 1 2.779739e-01 7.564115e+00 1.639124e+02 6.418197e-01 (6 -> 9)
	1646	+ Excitation energies: 2 2.786154e-01 7.581573e+00 1.635349e+02 8.817682e-01 (6 -> 7)
	1647	+ Excitation energies: 3 2.832535e-01 7.707783e+00 1.608572e+02 8.987556e-01 (5 -> 7)
	1648	+ Excitation energies: 4 2.893205e-01 7.872875e+00 1.574840e+02 8.724910e-01 (6 -> 8)
1649	1649
1650	1650	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1651	1651	Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02

		@@ -1668,7 +1668,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1668	1668	Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 3.049007e-04
1669	1669
1670	1670
1671		- Elapsed time(omp) for the CIS = 0.105370[s].
	1671	+ Elapsed time(omp) for the CIS = 0.105551[s].
1672	1672	******** DONE: PM3/PDDG-CIS ********
1673	1673
1674	1674

		@@ -1746,13 +1746,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1746	1746	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02
1747	1747	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02
1748	1748
1749		- Elapsed time(omp) for the SCF = 0.006477[s].
	1749	+ Elapsed time(omp) for the SCF = 0.006415[s].
1750	1750	******** DONE: PM3/PDDG-SCF ********
1751	1751
1752	1752
1753	1753	******** START: PM3/PDDG-CIS ********
1754	1754	----------- START: Calculation of the CIS matrix -----------
1755		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027104[s].
	1755	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027179[s].
1756	1756	----------- DONE: Calculation of the CIS matrix -----------
1757	1757
1758	1758	====== START: Davidson-CIS =====

		@@ -1830,11 +1830,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1830	1830	====== DONE: Davidson-CIS =====
1831	1831
1832	1832
1833		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1834		- Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9)
1835		- Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7)
1836		- Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7)
1837		- Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8)
	1833	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1834	+ Excitation energies: 1 2.783943e-01 7.575556e+00 1.636648e+02 -6.031469e-01 (6 -> 9)
	1835	+ Excitation energies: 2 2.786796e-01 7.583318e+00 1.634973e+02 7.919319e-01 (6 -> 7)
	1836	+ Excitation energies: 3 2.840441e-01 7.729296e+00 1.604094e+02 8.977411e-01 (5 -> 7)
	1837	+ Excitation energies: 4 2.894095e-01 7.875295e+00 1.574356e+02 8.658144e-01 (6 -> 8)
1838	1838
1839	1839	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1840	1840	Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01

		@@ -1857,7 +1857,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1857	1857	Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 3.272171e-03
1858	1858
1859	1859
1860		- Elapsed time(omp) for the CIS = 0.105333[s].
	1860	+ Elapsed time(omp) for the CIS = 0.104960[s].
1861	1861	******** DONE: PM3/PDDG-CIS ********
1862	1862
1863	1863

		@@ -1923,13 +1923,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
1923	1923	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02
1924	1924	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02
1925	1925
1926		- Elapsed time(omp) for the SCF = 0.006488[s].
	1926	+ Elapsed time(omp) for the SCF = 0.006383[s].
1927	1927	******** DONE: PM3/PDDG-SCF ********
1928	1928
1929	1929
1930	1930	******** START: PM3/PDDG-CIS ********
1931	1931	----------- START: Calculation of the CIS matrix -----------
1932		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026820[s].
	1932	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026787[s].
1933	1933	----------- DONE: Calculation of the CIS matrix -----------
1934	1934
1935	1935	====== START: Davidson-CIS =====

		@@ -2001,11 +2001,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2001	2001	====== DONE: Davidson-CIS =====
2002	2002
2003	2003
2004		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
2005		- Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9)
2006		- Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7)
2007		- Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7)
2008		- Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8)
	2004	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	2005	+ Excitation energies: 1 2.777796e-01 7.558828e+00 1.640270e+02 -6.164675e-01 (6 -> 9)
	2006	+ Excitation energies: 2 2.792176e-01 7.597958e+00 1.631823e+02 8.901645e-01 (6 -> 7)
	2007	+ Excitation energies: 3 2.825033e-01 7.687368e+00 1.612843e+02 8.885402e-01 (5 -> 7)
	2008	+ Excitation energies: 4 2.906579e-01 7.909269e+00 1.567594e+02 8.426255e-01 (6 -> 8)
2009	2009
2010	2010	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
2011	2011	Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01

		@@ -2028,7 +2028,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2028	2028	Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 6.451604e-03
2029	2029
2030	2030
2031		- Elapsed time(omp) for the CIS = 0.087976[s].
	2031	+ Elapsed time(omp) for the CIS = 0.087429[s].
2032	2032	******** DONE: PM3/PDDG-CIS ********
2033	2033
2034	2034

		@@ -2093,13 +2093,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2093	2093	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02
2094	2094	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02
2095	2095
2096		- Elapsed time(omp) for the SCF = 0.006171[s].
	2096	+ Elapsed time(omp) for the SCF = 0.006145[s].
2097	2097	******** DONE: PM3/PDDG-SCF ********
2098	2098
2099	2099
2100	2100	******** START: PM3/PDDG-CIS ********
2101	2101	----------- START: Calculation of the CIS matrix -----------
2102		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026939[s].
	2102	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027080[s].
2103	2103	----------- DONE: Calculation of the CIS matrix -----------
2104	2104
2105	2105	====== START: Davidson-CIS =====

		@@ -2177,11 +2177,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2177	2177	====== DONE: Davidson-CIS =====
2178	2178
2179	2179
2180		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
2181		- Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9)
2182		- Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7)
2183		- Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7)
2184		- Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8)
	2180	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	2181	+ Excitation energies: 1 2.779700e-01 7.564010e+00 1.639147e+02 6.417036e-01 (6 -> 9)
	2182	+ Excitation energies: 2 2.786123e-01 7.581488e+00 1.635368e+02 8.814727e-01 (6 -> 7)
	2183	+ Excitation energies: 3 2.832476e-01 7.707621e+00 1.608605e+02 8.987841e-01 (5 -> 7)
	2184	+ Excitation energies: 4 2.893191e-01 7.872836e+00 1.574848e+02 8.724856e-01 (6 -> 8)
2185	2185
2186	2186	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
2187	2187	Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02

		@@ -2204,7 +2204,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2204	2204	Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 3.050059e-04
2205	2205
2206	2206
2207		- Elapsed time(omp) for the CIS = 0.103566[s].
	2207	+ Elapsed time(omp) for the CIS = 0.104190[s].
2208	2208	******** DONE: PM3/PDDG-CIS ********
2209	2209
2210	2210

		@@ -2282,13 +2282,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2282	2282	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02
2283	2283	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02
2284	2284
2285		- Elapsed time(omp) for the SCF = 0.006551[s].
	2285	+ Elapsed time(omp) for the SCF = 0.006334[s].
2286	2286	******** DONE: PM3/PDDG-SCF ********
2287	2287
2288	2288
2289	2289	******** START: PM3/PDDG-CIS ********
2290	2290	----------- START: Calculation of the CIS matrix -----------
2291		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027234[s].
	2291	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027166[s].
2292	2292	----------- DONE: Calculation of the CIS matrix -----------
2293	2293
2294	2294	====== START: Davidson-CIS =====

		@@ -2366,11 +2366,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2366	2366	====== DONE: Davidson-CIS =====
2367	2367
2368	2368
2369		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
2370		- Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9)
2371		- Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7)
2372		- Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7)
2373		- Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8)
	2369	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	2370	+ Excitation energies: 1 2.783862e-01 7.575333e+00 1.636696e+02 -6.015385e-01 (6 -> 9)
	2371	+ Excitation energies: 2 2.786751e-01 7.583195e+00 1.634999e+02 7.886998e-01 (6 -> 7)
	2372	+ Excitation energies: 3 2.840369e-01 7.729100e+00 1.604135e+02 8.977710e-01 (5 -> 7)
	2373	+ Excitation energies: 4 2.894050e-01 7.875175e+00 1.574380e+02 8.658042e-01 (6 -> 8)
2374	2374
2375	2375	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
2376	2376	Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01

		@@ -2393,7 +2393,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2393	2393	Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 3.268860e-03
2394	2394
2395	2395
2396		- Elapsed time(omp) for the CIS = 0.105230[s].
	2396	+ Elapsed time(omp) for the CIS = 0.105205[s].
2397	2397	******** DONE: PM3/PDDG-CIS ********
2398	2398
2399	2399

		@@ -2459,13 +2459,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2459	2459	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02
2460	2460	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02
2461	2461
2462		- Elapsed time(omp) for the SCF = 0.006485[s].
	2462	+ Elapsed time(omp) for the SCF = 0.006335[s].
2463	2463	******** DONE: PM3/PDDG-SCF ********
2464	2464
2465	2465
2466	2466	******** START: PM3/PDDG-CIS ********
2467	2467	----------- START: Calculation of the CIS matrix -----------
2468		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027178[s].
	2468	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027270[s].
2469	2469	----------- DONE: Calculation of the CIS matrix -----------
2470	2470
2471	2471	====== START: Davidson-CIS =====

		@@ -2537,11 +2537,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2537	2537	====== DONE: Davidson-CIS =====
2538	2538
2539	2539
2540		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
2541		- Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9)
2542		- Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7)
2543		- Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7)
2544		- Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8)
	2540	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	2541	+ Excitation energies: 1 2.777742e-01 7.558680e+00 1.640302e+02 -6.164600e-01 (6 -> 9)
	2542	+ Excitation energies: 2 2.792119e-01 7.597804e+00 1.631856e+02 8.899875e-01 (6 -> 7)
	2543	+ Excitation energies: 3 2.824961e-01 7.687171e+00 1.612885e+02 8.885910e-01 (5 -> 7)
	2544	+ Excitation energies: 4 2.906535e-01 7.909148e+00 1.567618e+02 8.426603e-01 (6 -> 8)
2545	2545
2546	2546	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
2547	2547	Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01

		@@ -2564,7 +2564,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2564	2564	Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 6.443891e-03
2565	2565
2566	2566
2567		- Elapsed time(omp) for the CIS = 0.088723[s].
	2567	+ Elapsed time(omp) for the CIS = 0.088674[s].
2568	2568	******** DONE: PM3/PDDG-CIS ********
2569	2569
2570	2570

		@@ -2629,13 +2629,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2629	2629	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02
2630	2630	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02
2631	2631
2632		- Elapsed time(omp) for the SCF = 0.006218[s].
	2632	+ Elapsed time(omp) for the SCF = 0.006118[s].
2633	2633	******** DONE: PM3/PDDG-SCF ********
2634	2634
2635	2635
2636	2636	******** START: PM3/PDDG-CIS ********
2637	2637	----------- START: Calculation of the CIS matrix -----------
2638		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026906[s].
	2638	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.026885[s].
2639	2639	----------- DONE: Calculation of the CIS matrix -----------
2640	2640
2641	2641	====== START: Davidson-CIS =====

		@@ -2713,11 +2713,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2713	2713	====== DONE: Davidson-CIS =====
2714	2714
2715	2715
2716		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
2717		- Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9)
2718		- Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7)
2719		- Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7)
2720		- Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8)
	2716	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	2717	+ Excitation energies: 1 2.779646e-01 7.563863e+00 1.639178e+02 6.415401e-01 (6 -> 9)
	2718	+ Excitation energies: 2 2.786080e-01 7.581369e+00 1.635393e+02 8.810569e-01 (6 -> 7)
	2719	+ Excitation energies: 3 2.832393e-01 7.707395e+00 1.608653e+02 8.988240e-01 (5 -> 7)
	2720	+ Excitation energies: 4 2.893171e-01 7.872782e+00 1.574859e+02 8.724780e-01 (6 -> 8)
2721	2721
2722	2722	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
2723	2723	Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02

		@@ -2740,7 +2740,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2740	2740	Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 3.051544e-04
2741	2741
2742	2742
2743		- Elapsed time(omp) for the CIS = 0.103946[s].
	2743	+ Elapsed time(omp) for the CIS = 0.103722[s].
2744	2744	******** DONE: PM3/PDDG-CIS ********
2745	2745
2746	2746

		@@ -2818,13 +2818,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2818	2818	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02
2819	2819	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02
2820	2820
2821		- Elapsed time(omp) for the SCF = 0.006586[s].
	2821	+ Elapsed time(omp) for the SCF = 0.006406[s].
2822	2822	******** DONE: PM3/PDDG-SCF ********
2823	2823
2824	2824
2825	2825	******** START: PM3/PDDG-CIS ********
2826	2826	----------- START: Calculation of the CIS matrix -----------
2827		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026891[s].
	2827	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027097[s].
2828	2828	----------- DONE: Calculation of the CIS matrix -----------
2829	2829
2830	2830	====== START: Davidson-CIS =====

		@@ -2902,11 +2902,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2902	2902	====== DONE: Davidson-CIS =====
2903	2903
2904	2904
2905		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
2906		- Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9)
2907		- Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7)
2908		- Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7)
2909		- Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8)
	2905	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	2906	+ Excitation energies: 1 2.783756e-01 7.575045e+00 1.636759e+02 -5.994748e-01 (6 -> 9)
	2907	+ Excitation energies: 2 2.786693e-01 7.583039e+00 1.635033e+02 7.845725e-01 (6 -> 7)
	2908	+ Excitation energies: 3 2.840277e-01 7.728848e+00 1.604187e+02 8.978090e-01 (5 -> 7)
	2909	+ Excitation energies: 4 2.893993e-01 7.875020e+00 1.574411e+02 8.657910e-01 (6 -> 8)
2910	2910
2911	2911	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
2912	2912	Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01

		@@ -2929,7 +2929,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2929	2929	Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 3.264647e-03
2930	2930
2931	2931
2932		- Elapsed time(omp) for the CIS = 0.104431[s].
	2932	+ Elapsed time(omp) for the CIS = 0.104209[s].
2933	2933	******** DONE: PM3/PDDG-CIS ********
2934	2934
2935	2935

		@@ -2995,13 +2995,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
2995	2995	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02
2996	2996	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02
2997	2997
2998		- Elapsed time(omp) for the SCF = 0.006480[s].
	2998	+ Elapsed time(omp) for the SCF = 0.006368[s].
2999	2999	******** DONE: PM3/PDDG-SCF ********
3000	3000
3001	3001
3002	3002	******** START: PM3/PDDG-CIS ********
3003	3003	----------- START: Calculation of the CIS matrix -----------
3004		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026909[s].
	3004	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027065[s].
3005	3005	----------- DONE: Calculation of the CIS matrix -----------
3006	3006
3007	3007	====== START: Davidson-CIS =====

		@@ -3073,11 +3073,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
3073	3073	====== DONE: Davidson-CIS =====
3074	3074
3075	3075
3076		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
3077		- Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9)
3078		- Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7)
3079		- Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7)
3080		- Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8)
	3076	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	3077	+ Excitation energies: 1 2.777672e-01 7.558491e+00 1.640343e+02 -6.164498e-01 (6 -> 9)
	3078	+ Excitation energies: 2 2.792046e-01 7.597605e+00 1.631898e+02 8.897585e-01 (6 -> 7)
	3079	+ Excitation energies: 3 2.824867e-01 7.686917e+00 1.612938e+02 8.886561e-01 (5 -> 7)
	3080	+ Excitation energies: 4 2.906478e-01 7.908993e+00 1.567648e+02 8.427050e-01 (6 -> 8)
3081	3081
3082	3082	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
3083	3083	Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01

		@@ -3100,7 +3100,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
3100	3100	Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 6.433993e-03
3101	3101
3102	3102
3103		- Elapsed time(omp) for the CIS = 0.087971[s].
	3103	+ Elapsed time(omp) for the CIS = 0.088941[s].
3104	3104	******** DONE: PM3/PDDG-CIS ********
3105	3105
3106	3106

		@@ -3165,13 +3165,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
3165	3165	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02
3166	3166	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02
3167	3167
3168		- Elapsed time(omp) for the SCF = 0.006179[s].
	3168	+ Elapsed time(omp) for the SCF = 0.006186[s].
3169	3169	******** DONE: PM3/PDDG-SCF ********
3170	3170
3171	3171
3172	3172	******** START: PM3/PDDG-CIS ********
3173	3173	----------- START: Calculation of the CIS matrix -----------
3174		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026770[s].
	3174	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027280[s].
3175	3175	----------- DONE: Calculation of the CIS matrix -----------
3176	3176
3177	3177	====== START: Davidson-CIS =====

		@@ -3249,11 +3249,11 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
3249	3249	====== DONE: Davidson-CIS =====
3250	3250
3251	3251
3252		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
3253		- Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9)
3254		- Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7)
3255		- Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7)
3256		- Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8)
	3252	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	3253	+ Excitation energies: 1 2.779577e-01 7.563673e+00 1.639219e+02 6.413281e-01 (6 -> 9)
	3254	+ Excitation energies: 2 2.786024e-01 7.581217e+00 1.635426e+02 8.805187e-01 (6 -> 7)
	3255	+ Excitation energies: 3 2.832286e-01 7.707104e+00 1.608713e+02 8.988751e-01 (5 -> 7)
	3256	+ Excitation energies: 4 2.893145e-01 7.872713e+00 1.574873e+02 8.724682e-01 (6 -> 8)
3257	3257
3258	3258	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
3259	3259	Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02

		@@ -3276,7 +3276,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
3276	3276	Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 3.053474e-04
3277	3277
3278	3278
3279		- Elapsed time(omp) for the CIS = 0.103659[s].
	3279	+ Elapsed time(omp) for the CIS = 0.104627[s].
3280	3280	******** DONE: PM3/PDDG-CIS ********
3281	3281
3282	3282

		@@ -3297,9 +3297,9 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
3297	3297
3298	3298
3299	3299	>>>>> The MolDS finished normally! <<<<<
3300		- >>>>> CPU time: 7.80669[s]. <<<<<
	3300	+ >>>>> CPU time: 7.79969[s]. <<<<<
3301	3301	>>>>> Elapsed time: 8[s]. <<<<<
3302		- >>>>> Elapsed time(OMP): 7.77035[s]. <<<<<
	3302	+ >>>>> Elapsed time(OMP): 7.76486[s]. <<<<<
3303	3303	>>>>> See you. <<<<<
3304	3304
3305	3305

--- a/test/c2h6_pm3pddg_directCIS_singlet.dat

+++ b/test/c2h6_pm3pddg_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:11 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:14:3 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -119,13 +119,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
119	119	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
120	120	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
121	121
122		- Elapsed time(omp) for the SCF = 0.014617[s].
	122	+ Elapsed time(omp) for the SCF = 0.011232[s].
123	123	******** DONE: PM3/PDDG-SCF ********
124	124
125	125
126	126	******** START: PM3/PDDG-CIS ********
127	127	----------- START: Calculation of the CIS matrix -----------
128		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026869[s].
	128	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027565[s].
129	129	----------- DONE: Calculation of the CIS matrix -----------
130	130
131	131	====== START: Direct-CIS =====

		@@ -133,56 +133,56 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
133	133	====== DONE: Direct-CIS =====
134	134
135	135
136		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
137		- Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
138		- Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
139		- Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
140		- Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8)
141		- Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8)
142		- Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13)
143		- Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7)
144		- Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10)
145		- Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11)
146		- Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11)
147		- Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10)
148		- Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9)
149		- Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12)
150		- Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12)
151		- Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13)
152		- Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8)
153		- Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9)
154		- Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10)
155		- Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12)
156		- Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13)
157		- Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11)
158		- Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7)
159		- Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7)
160		- Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8)
161		- Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9)
162		- Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8)
163		- Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10)
164		- Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9)
165		- Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10)
166		- Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11)
167		- Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12)
168		- Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11)
169		- Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12)
170		- Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13)
171		- Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13)
172		- Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7)
173		- Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8)
174		- Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9)
175		- Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10)
176		- Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11)
177		- Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12)
178		- Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13)
179		- Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7)
180		- Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8)
181		- Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9)
182		- Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10)
183		- Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11)
184		- Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12)
185		- Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13)
	136	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	137	+ Excitation energies: 1 2.785983e-01 7.581107e+00 1.635450e+02 -6.392040e-01 (6 -> 9)
	138	+ Excitation energies: 2 2.791917e-01 7.597252e+00 1.631974e+02 9.099852e-01 (6 -> 7)
	139	+ Excitation energies: 3 2.837531e-01 7.721375e+00 1.605740e+02 9.016325e-01 (5 -> 7)
	140	+ Excitation energies: 4 2.901090e-01 7.894332e+00 1.570560e+02 8.681948e-01 (6 -> 8)
	141	+ Excitation energies: 5 2.945450e-01 8.015041e+00 1.546907e+02 8.255906e-01 (5 -> 8)
	142	+ Excitation energies: 6 3.063580e-01 8.336493e+00 1.487259e+02 5.971350e-01 (5 -> 13)
	143	+ Excitation energies: 7 3.213008e-01 8.743109e+00 1.418091e+02 9.389993e-01 (4 -> 7)
	144	+ Excitation energies: 8 3.312464e-01 9.013745e+00 1.375513e+02 7.350071e-01 (6 -> 10)
	145	+ Excitation energies: 9 3.371295e-01 9.173834e+00 1.351509e+02 7.239406e-01 (6 -> 11)
	146	+ Excitation energies: 10 3.403786e-01 9.262247e+00 1.338608e+02 8.912045e-01 (5 -> 11)
	147	+ Excitation energies: 11 3.507145e-01 9.543505e+00 1.299158e+02 6.572894e-01 (5 -> 10)
	148	+ Excitation energies: 12 3.544757e-01 9.645853e+00 1.285373e+02 -6.196280e-01 (5 -> 9)
	149	+ Excitation energies: 13 3.573234e-01 9.723342e+00 1.275129e+02 7.046009e-01 (5 -> 12)
	150	+ Excitation energies: 14 3.660205e-01 9.960004e+00 1.244831e+02 6.201068e-01 (6 -> 12)
	151	+ Excitation energies: 15 3.672502e-01 9.993465e+00 1.240663e+02 6.640480e-01 (6 -> 13)
	152	+ Excitation energies: 16 3.991692e-01 1.086203e+01 1.141455e+02 9.031849e-01 (4 -> 8)
	153	+ Excitation energies: 17 4.017391e-01 1.093196e+01 1.134153e+02 9.524909e-01 (4 -> 9)
	154	+ Excitation energies: 18 4.075165e-01 1.108918e+01 1.118074e+02 9.358027e-01 (4 -> 10)
	155	+ Excitation energies: 19 4.145989e-01 1.128190e+01 1.098974e+02 9.606592e-01 (4 -> 12)
	156	+ Excitation energies: 20 4.178513e-01 1.137040e+01 1.090420e+02 8.648788e-01 (4 -> 13)
	157	+ Excitation energies: 21 4.189907e-01 1.140141e+01 1.087455e+02 8.251320e-01 (4 -> 11)
	158	+ Excitation energies: 22 4.282025e-01 1.165208e+01 1.064061e+02 8.721775e-01 (3 -> 7)
	159	+ Excitation energies: 23 4.341316e-01 1.181342e+01 1.049529e+02 8.509658e-01 (2 -> 7)
	160	+ Excitation energies: 24 4.744134e-01 1.290955e+01 9.604147e+01 8.918959e-01 (3 -> 8)
	161	+ Excitation energies: 25 4.770106e-01 1.298022e+01 9.551855e+01 8.698934e-01 (3 -> 9)
	162	+ Excitation energies: 26 4.806770e-01 1.307999e+01 9.478997e+01 8.767263e-01 (2 -> 8)
	163	+ Excitation energies: 27 4.827473e-01 1.313633e+01 9.438345e+01 8.723530e-01 (3 -> 10)
	164	+ Excitation energies: 28 4.852658e-01 1.320486e+01 9.389362e+01 8.755564e-01 (2 -> 9)
	165	+ Excitation energies: 29 4.895421e-01 1.332122e+01 9.307343e+01 8.844825e-01 (2 -> 10)
	166	+ Excitation energies: 30 4.944626e-01 1.345512e+01 9.214724e+01 -8.751312e-01 (3 -> 11)
	167	+ Excitation energies: 31 4.970338e-01 1.352509e+01 9.167054e+01 7.248230e-01 (3 -> 12)
	168	+ Excitation energies: 32 4.978551e-01 1.354744e+01 9.151931e+01 8.231318e-01 (2 -> 11)
	169	+ Excitation energies: 33 5.073180e-01 1.380494e+01 8.981223e+01 -7.408111e-01 (2 -> 12)
	170	+ Excitation energies: 34 5.152458e-01 1.402066e+01 8.843034e+01 7.104975e-01 (3 -> 13)
	171	+ Excitation energies: 35 5.155313e-01 1.402843e+01 8.838137e+01 -7.855257e-01 (2 -> 13)
	172	+ Excitation energies: 36 7.254056e-01 1.973945e+01 6.281087e+01 9.894173e-01 (1 -> 7)
	173	+ Excitation energies: 37 7.454625e-01 2.028523e+01 6.112093e+01 9.789470e-01 (1 -> 8)
	174	+ Excitation energies: 38 7.498497e-01 2.040461e+01 6.076332e+01 9.842714e-01 (1 -> 9)
	175	+ Excitation energies: 39 7.531103e-01 2.049334e+01 6.050025e+01 9.708645e-01 (1 -> 10)
	176	+ Excitation energies: 40 7.742337e-01 2.106814e+01 5.884962e+01 9.736832e-01 (1 -> 11)
	177	+ Excitation energies: 41 7.770400e-01 2.114450e+01 5.863708e+01 9.848229e-01 (1 -> 12)
	178	+ Excitation energies: 42 7.811235e-01 2.125562e+01 5.833055e+01 9.831512e-01 (1 -> 13)
	179	+ Excitation energies: 43 1.131953e+00 3.080225e+01 4.025200e+01 9.019050e-01 (0 -> 7)
	180	+ Excitation energies: 44 1.188856e+00 3.235067e+01 3.832539e+01 9.883694e-01 (0 -> 8)
	181	+ Excitation energies: 45 1.193239e+00 3.246995e+01 3.818460e+01 9.914916e-01 (0 -> 9)
	182	+ Excitation energies: 46 1.196986e+00 3.257190e+01 3.806509e+01 9.813250e-01 (0 -> 10)
	183	+ Excitation energies: 47 1.206733e+00 3.283714e+01 3.775761e+01 9.125373e-01 (0 -> 11)
	184	+ Excitation energies: 48 1.218160e+00 3.314809e+01 3.740342e+01 9.936656e-01 (0 -> 12)
	185	+ Excitation energies: 49 1.223485e+00 3.329300e+01 3.724062e+01 9.936152e-01 (0 -> 13)
186	186
187	187	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
188	188	Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01

		@@ -340,7 +340,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
340	340	Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 5.104482e-05
341	341
342	342
343		- Elapsed time(omp) for the CIS = 0.033861[s].
	343	+ Elapsed time(omp) for the CIS = 0.034128[s].
344	344	******** DONE: PM3/PDDG-CIS ********
345	345
346	346

		@@ -350,9 +350,9 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
350	350
351	351
352	352	>>>>> The MolDS finished normally! <<<<<
353		- >>>>> CPU time: 0.051475[s]. <<<<<
	353	+ >>>>> CPU time: 0.048317[s]. <<<<<
354	354	>>>>> Elapsed time: 0[s]. <<<<<
355		- >>>>> Elapsed time(OMP): 0.049917[s]. <<<<<
	355	+ >>>>> Elapsed time(OMP): 0.046778[s]. <<<<<
356	356	>>>>> See you. <<<<<
357	357
358	358

--- a/test/c2h6_pm3pddg_directCIS_singlet_force.dat

+++ b/test/c2h6_pm3pddg_directCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:11 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:14:4 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -126,13 +126,13 @@ geometry_end \|
126	126	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
127	127	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
128	128
129		- Elapsed time(omp) for the SCF = 0.014767[s].
	129	+ Elapsed time(omp) for the SCF = 0.011160[s].
130	130	******** DONE: PM3/PDDG-SCF ********
131	131
132	132
133	133	******** START: PM3/PDDG-CIS ********
134	134	----------- START: Calculation of the CIS matrix -----------
135		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027305[s].
	135	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027690[s].
136	136	----------- DONE: Calculation of the CIS matrix -----------
137	137
138	138	====== START: Direct-CIS =====

		@@ -140,56 +140,56 @@ geometry_end \|
140	140	====== DONE: Direct-CIS =====
141	141
142	142
143		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
144		- Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
145		- Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
146		- Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
147		- Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8)
148		- Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8)
149		- Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13)
150		- Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7)
151		- Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10)
152		- Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11)
153		- Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11)
154		- Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10)
155		- Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9)
156		- Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12)
157		- Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12)
158		- Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13)
159		- Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8)
160		- Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9)
161		- Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10)
162		- Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12)
163		- Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13)
164		- Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11)
165		- Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7)
166		- Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7)
167		- Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8)
168		- Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9)
169		- Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8)
170		- Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10)
171		- Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9)
172		- Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10)
173		- Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11)
174		- Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12)
175		- Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11)
176		- Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12)
177		- Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13)
178		- Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13)
179		- Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7)
180		- Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8)
181		- Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9)
182		- Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10)
183		- Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11)
184		- Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12)
185		- Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13)
186		- Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7)
187		- Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8)
188		- Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9)
189		- Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10)
190		- Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11)
191		- Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12)
192		- Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13)
	143	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	144	+ Excitation energies: 1 2.785983e-01 7.581107e+00 1.635450e+02 -6.392040e-01 (6 -> 9)
	145	+ Excitation energies: 2 2.791917e-01 7.597252e+00 1.631974e+02 9.099852e-01 (6 -> 7)
	146	+ Excitation energies: 3 2.837531e-01 7.721375e+00 1.605740e+02 9.016325e-01 (5 -> 7)
	147	+ Excitation energies: 4 2.901090e-01 7.894332e+00 1.570560e+02 8.681948e-01 (6 -> 8)
	148	+ Excitation energies: 5 2.945450e-01 8.015041e+00 1.546907e+02 8.255906e-01 (5 -> 8)
	149	+ Excitation energies: 6 3.063580e-01 8.336493e+00 1.487259e+02 5.971350e-01 (5 -> 13)
	150	+ Excitation energies: 7 3.213008e-01 8.743109e+00 1.418091e+02 9.389993e-01 (4 -> 7)
	151	+ Excitation energies: 8 3.312464e-01 9.013745e+00 1.375513e+02 7.350071e-01 (6 -> 10)
	152	+ Excitation energies: 9 3.371295e-01 9.173834e+00 1.351509e+02 7.239406e-01 (6 -> 11)
	153	+ Excitation energies: 10 3.403786e-01 9.262247e+00 1.338608e+02 8.912045e-01 (5 -> 11)
	154	+ Excitation energies: 11 3.507145e-01 9.543505e+00 1.299158e+02 6.572894e-01 (5 -> 10)
	155	+ Excitation energies: 12 3.544757e-01 9.645853e+00 1.285373e+02 -6.196280e-01 (5 -> 9)
	156	+ Excitation energies: 13 3.573234e-01 9.723342e+00 1.275129e+02 7.046009e-01 (5 -> 12)
	157	+ Excitation energies: 14 3.660205e-01 9.960004e+00 1.244831e+02 6.201068e-01 (6 -> 12)
	158	+ Excitation energies: 15 3.672502e-01 9.993465e+00 1.240663e+02 6.640480e-01 (6 -> 13)
	159	+ Excitation energies: 16 3.991692e-01 1.086203e+01 1.141455e+02 9.031849e-01 (4 -> 8)
	160	+ Excitation energies: 17 4.017391e-01 1.093196e+01 1.134153e+02 9.524909e-01 (4 -> 9)
	161	+ Excitation energies: 18 4.075165e-01 1.108918e+01 1.118074e+02 9.358027e-01 (4 -> 10)
	162	+ Excitation energies: 19 4.145989e-01 1.128190e+01 1.098974e+02 9.606592e-01 (4 -> 12)
	163	+ Excitation energies: 20 4.178513e-01 1.137040e+01 1.090420e+02 8.648788e-01 (4 -> 13)
	164	+ Excitation energies: 21 4.189907e-01 1.140141e+01 1.087455e+02 8.251320e-01 (4 -> 11)
	165	+ Excitation energies: 22 4.282025e-01 1.165208e+01 1.064061e+02 8.721775e-01 (3 -> 7)
	166	+ Excitation energies: 23 4.341316e-01 1.181342e+01 1.049529e+02 8.509658e-01 (2 -> 7)
	167	+ Excitation energies: 24 4.744134e-01 1.290955e+01 9.604147e+01 8.918959e-01 (3 -> 8)
	168	+ Excitation energies: 25 4.770106e-01 1.298022e+01 9.551855e+01 8.698934e-01 (3 -> 9)
	169	+ Excitation energies: 26 4.806770e-01 1.307999e+01 9.478997e+01 8.767263e-01 (2 -> 8)
	170	+ Excitation energies: 27 4.827473e-01 1.313633e+01 9.438345e+01 8.723530e-01 (3 -> 10)
	171	+ Excitation energies: 28 4.852658e-01 1.320486e+01 9.389362e+01 8.755564e-01 (2 -> 9)
	172	+ Excitation energies: 29 4.895421e-01 1.332122e+01 9.307343e+01 8.844825e-01 (2 -> 10)
	173	+ Excitation energies: 30 4.944626e-01 1.345512e+01 9.214724e+01 -8.751312e-01 (3 -> 11)
	174	+ Excitation energies: 31 4.970338e-01 1.352509e+01 9.167054e+01 7.248230e-01 (3 -> 12)
	175	+ Excitation energies: 32 4.978551e-01 1.354744e+01 9.151931e+01 8.231318e-01 (2 -> 11)
	176	+ Excitation energies: 33 5.073180e-01 1.380494e+01 8.981223e+01 -7.408111e-01 (2 -> 12)
	177	+ Excitation energies: 34 5.152458e-01 1.402066e+01 8.843034e+01 7.104975e-01 (3 -> 13)
	178	+ Excitation energies: 35 5.155313e-01 1.402843e+01 8.838137e+01 -7.855257e-01 (2 -> 13)
	179	+ Excitation energies: 36 7.254056e-01 1.973945e+01 6.281087e+01 9.894173e-01 (1 -> 7)
	180	+ Excitation energies: 37 7.454625e-01 2.028523e+01 6.112093e+01 9.789470e-01 (1 -> 8)
	181	+ Excitation energies: 38 7.498497e-01 2.040461e+01 6.076332e+01 9.842714e-01 (1 -> 9)
	182	+ Excitation energies: 39 7.531103e-01 2.049334e+01 6.050025e+01 9.708645e-01 (1 -> 10)
	183	+ Excitation energies: 40 7.742337e-01 2.106814e+01 5.884962e+01 9.736832e-01 (1 -> 11)
	184	+ Excitation energies: 41 7.770400e-01 2.114450e+01 5.863708e+01 9.848229e-01 (1 -> 12)
	185	+ Excitation energies: 42 7.811235e-01 2.125562e+01 5.833055e+01 9.831512e-01 (1 -> 13)
	186	+ Excitation energies: 43 1.131953e+00 3.080225e+01 4.025200e+01 9.019050e-01 (0 -> 7)
	187	+ Excitation energies: 44 1.188856e+00 3.235067e+01 3.832539e+01 9.883694e-01 (0 -> 8)
	188	+ Excitation energies: 45 1.193239e+00 3.246995e+01 3.818460e+01 9.914916e-01 (0 -> 9)
	189	+ Excitation energies: 46 1.196986e+00 3.257190e+01 3.806509e+01 9.813250e-01 (0 -> 10)
	190	+ Excitation energies: 47 1.206733e+00 3.283714e+01 3.775761e+01 9.125373e-01 (0 -> 11)
	191	+ Excitation energies: 48 1.218160e+00 3.314809e+01 3.740342e+01 9.936656e-01 (0 -> 12)
	192	+ Excitation energies: 49 1.223485e+00 3.329300e+01 3.724062e+01 9.936152e-01 (0 -> 13)
193	193
194	194	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
195	195	Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01

		@@ -347,7 +347,7 @@ geometry_end \|
347	347	Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 5.104482e-05
348	348
349	349
350		- Elapsed time(omp) for the CIS = 0.034057[s].
	350	+ Elapsed time(omp) for the CIS = 0.034636[s].
351	351	******** DONE: PM3/PDDG-CIS ********
352	352
353	353

		@@ -440,13 +440,13 @@ geometry_end \|
440	440	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02
441	441	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02
442	442
443		- Elapsed time(omp) for the SCF = 0.004089[s].
	443	+ Elapsed time(omp) for the SCF = 0.004064[s].
444	444	******** DONE: PM3/PDDG-SCF ********
445	445
446	446
447	447	******** START: PM3/PDDG-CIS ********
448	448	----------- START: Calculation of the CIS matrix -----------
449		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027005[s].
	449	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027484[s].
450	450	----------- DONE: Calculation of the CIS matrix -----------
451	451
452	452	====== START: Direct-CIS =====

		@@ -454,56 +454,56 @@ geometry_end \|
454	454	====== DONE: Direct-CIS =====
455	455
456	456
457		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
458		- Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9)
459		- Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7)
460		- Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7)
461		- Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8)
462		- Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8)
463		- Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13)
464		- Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7)
465		- Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10)
466		- Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11)
467		- Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11)
468		- Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10)
469		- Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9)
470		- Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12)
471		- Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12)
472		- Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13)
473		- Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8)
474		- Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9)
475		- Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10)
476		- Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12)
477		- Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13)
478		- Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11)
479		- Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7)
480		- Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7)
481		- Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8)
482		- Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9)
483		- Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8)
484		- Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10)
485		- Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9)
486		- Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10)
487		- Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11)
488		- Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12)
489		- Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11)
490		- Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12)
491		- Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13)
492		- Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13)
493		- Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7)
494		- Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8)
495		- Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9)
496		- Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10)
497		- Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11)
498		- Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12)
499		- Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13)
500		- Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7)
501		- Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8)
502		- Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9)
503		- Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10)
504		- Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11)
505		- Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12)
506		- Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13)
	457	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	458	+ Excitation energies: 1 2.785977e-01 7.581090e+00 1.635454e+02 -6.391997e-01 (6 -> 9)
	459	+ Excitation energies: 2 2.791911e-01 7.597237e+00 1.631978e+02 9.099848e-01 (6 -> 7)
	460	+ Excitation energies: 3 2.837519e-01 7.721343e+00 1.605747e+02 9.016391e-01 (5 -> 7)
	461	+ Excitation energies: 4 2.901088e-01 7.894327e+00 1.570561e+02 8.681949e-01 (6 -> 8)
	462	+ Excitation energies: 5 2.945442e-01 8.015021e+00 1.546911e+02 8.256043e-01 (5 -> 8)
	463	+ Excitation energies: 6 3.063577e-01 8.336485e+00 1.487260e+02 5.971327e-01 (5 -> 13)
	464	+ Excitation energies: 7 3.213019e-01 8.743139e+00 1.418086e+02 9.390003e-01 (4 -> 7)
	465	+ Excitation energies: 8 3.312461e-01 9.013736e+00 1.375514e+02 7.350098e-01 (6 -> 10)
	466	+ Excitation energies: 9 3.371286e-01 9.173808e+00 1.351513e+02 7.240136e-01 (6 -> 11)
	467	+ Excitation energies: 10 3.403782e-01 9.262237e+00 1.338610e+02 8.912271e-01 (5 -> 11)
	468	+ Excitation energies: 11 3.507133e-01 9.543470e+00 1.299163e+02 6.572984e-01 (5 -> 10)
	469	+ Excitation energies: 12 3.544737e-01 9.645798e+00 1.285380e+02 -6.196516e-01 (5 -> 9)
	470	+ Excitation energies: 13 3.573220e-01 9.723305e+00 1.275134e+02 7.045870e-01 (5 -> 12)
	471	+ Excitation energies: 14 3.660196e-01 9.959980e+00 1.244834e+02 6.200953e-01 (6 -> 12)
	472	+ Excitation energies: 15 3.672487e-01 9.993427e+00 1.240668e+02 6.640108e-01 (6 -> 13)
	473	+ Excitation energies: 16 3.991705e-01 1.086207e+01 1.141451e+02 9.031921e-01 (4 -> 8)
	474	+ Excitation energies: 17 4.017404e-01 1.093200e+01 1.134149e+02 9.524969e-01 (4 -> 9)
	475	+ Excitation energies: 18 4.075168e-01 1.108918e+01 1.118073e+02 9.358155e-01 (4 -> 10)
	476	+ Excitation energies: 19 4.146004e-01 1.128194e+01 1.098971e+02 9.606523e-01 (4 -> 12)
	477	+ Excitation energies: 20 4.178522e-01 1.137043e+01 1.090418e+02 8.650153e-01 (4 -> 13)
	478	+ Excitation energies: 21 4.189919e-01 1.140144e+01 1.087452e+02 8.252705e-01 (4 -> 11)
	479	+ Excitation energies: 22 4.282025e-01 1.165208e+01 1.064061e+02 8.721706e-01 (3 -> 7)
	480	+ Excitation energies: 23 4.341307e-01 1.181339e+01 1.049531e+02 8.509586e-01 (2 -> 7)
	481	+ Excitation energies: 24 4.744134e-01 1.290955e+01 9.604148e+01 8.918955e-01 (3 -> 8)
	482	+ Excitation energies: 25 4.770099e-01 1.298020e+01 9.551869e+01 8.698854e-01 (3 -> 9)
	483	+ Excitation energies: 26 4.806760e-01 1.307996e+01 9.479018e+01 8.767331e-01 (2 -> 8)
	484	+ Excitation energies: 27 4.827463e-01 1.313630e+01 9.438366e+01 8.723268e-01 (3 -> 10)
	485	+ Excitation energies: 28 4.852645e-01 1.320482e+01 9.389387e+01 8.755214e-01 (2 -> 9)
	486	+ Excitation energies: 29 4.895400e-01 1.332117e+01 9.307383e+01 8.844786e-01 (2 -> 10)
	487	+ Excitation energies: 30 4.944615e-01 1.345509e+01 9.214743e+01 -8.751285e-01 (3 -> 11)
	488	+ Excitation energies: 31 4.970329e-01 1.352506e+01 9.167071e+01 7.247913e-01 (3 -> 12)
	489	+ Excitation energies: 32 4.978537e-01 1.354740e+01 9.151957e+01 8.231082e-01 (2 -> 11)
	490	+ Excitation energies: 33 5.073167e-01 1.380490e+01 8.981246e+01 -7.407893e-01 (2 -> 12)
	491	+ Excitation energies: 34 5.152443e-01 1.402062e+01 8.843059e+01 7.104288e-01 (3 -> 13)
	492	+ Excitation energies: 35 5.155297e-01 1.402839e+01 8.838164e+01 -7.854471e-01 (2 -> 13)
	493	+ Excitation energies: 36 7.254048e-01 1.973943e+01 6.281094e+01 9.894177e-01 (1 -> 7)
	494	+ Excitation energies: 37 7.454620e-01 2.028521e+01 6.112097e+01 9.789474e-01 (1 -> 8)
	495	+ Excitation energies: 38 7.498487e-01 2.040458e+01 6.076341e+01 9.842717e-01 (1 -> 9)
	496	+ Excitation energies: 39 7.531085e-01 2.049329e+01 6.050039e+01 9.708758e-01 (1 -> 10)
	497	+ Excitation energies: 40 7.742337e-01 2.106814e+01 5.884962e+01 9.736943e-01 (1 -> 11)
	498	+ Excitation energies: 41 7.770395e-01 2.114449e+01 5.863713e+01 9.848227e-01 (1 -> 12)
	499	+ Excitation energies: 42 7.811222e-01 2.125559e+01 5.833064e+01 9.831516e-01 (1 -> 13)
	500	+ Excitation energies: 43 1.131951e+00 3.080220e+01 4.025206e+01 9.019036e-01 (0 -> 7)
	501	+ Excitation energies: 44 1.188854e+00 3.235063e+01 3.832544e+01 9.883703e-01 (0 -> 8)
	502	+ Excitation energies: 45 1.193237e+00 3.246989e+01 3.818466e+01 9.914922e-01 (0 -> 9)
	503	+ Excitation energies: 46 1.196983e+00 3.257183e+01 3.806516e+01 9.813324e-01 (0 -> 10)
	504	+ Excitation energies: 47 1.206731e+00 3.283709e+01 3.775767e+01 9.125274e-01 (0 -> 11)
	505	+ Excitation energies: 48 1.218159e+00 3.314805e+01 3.740347e+01 9.936658e-01 (0 -> 12)
	506	+ Excitation energies: 49 1.223483e+00 3.329293e+01 3.724070e+01 9.936153e-01 (0 -> 13)
507	507
508	508	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
509	509	Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01

		@@ -661,7 +661,7 @@ geometry_end \|
661	661	Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 5.098976e-05
662	662
663	663
664		- Elapsed time(omp) for the CIS = 0.033309[s].
	664	+ Elapsed time(omp) for the CIS = 0.034008[s].
665	665	******** DONE: PM3/PDDG-CIS ********
666	666
667	667

		@@ -756,13 +756,13 @@ geometry_end \|
756	756	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02
757	757	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02
758	758
759		- Elapsed time(omp) for the SCF = 0.004217[s].
	759	+ Elapsed time(omp) for the SCF = 0.004383[s].
760	760	******** DONE: PM3/PDDG-SCF ********
761	761
762	762
763	763	******** START: PM3/PDDG-CIS ********
764	764	----------- START: Calculation of the CIS matrix -----------
765		- Elapsed time(omp) for the calc. of the CIS matrix = 0.026903[s].
	765	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.028920[s].
766	766	----------- DONE: Calculation of the CIS matrix -----------
767	767
768	768	====== START: Direct-CIS =====

		@@ -770,56 +770,56 @@ geometry_end \|
770	770	====== DONE: Direct-CIS =====
771	771
772	772
773		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
774		- Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9)
775		- Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7)
776		- Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7)
777		- Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8)
778		- Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8)
779		- Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13)
780		- Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7)
781		- Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10)
782		- Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11)
783		- Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11)
784		- Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10)
785		- Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9)
786		- Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12)
787		- Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12)
788		- Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13)
789		- Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8)
790		- Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9)
791		- Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10)
792		- Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12)
793		- Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13)
794		- Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11)
795		- Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7)
796		- Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7)
797		- Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8)
798		- Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9)
799		- Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8)
800		- Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10)
801		- Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9)
802		- Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10)
803		- Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11)
804		- Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12)
805		- Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11)
806		- Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12)
807		- Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13)
808		- Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13)
809		- Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7)
810		- Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8)
811		- Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9)
812		- Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10)
813		- Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11)
814		- Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12)
815		- Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13)
816		- Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7)
817		- Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8)
818		- Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9)
819		- Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10)
820		- Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11)
821		- Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12)
822		- Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13)
	773	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	774	+ Excitation energies: 1 2.785955e-01 7.581029e+00 1.635467e+02 -6.391876e-01 (6 -> 9)
	775	+ Excitation energies: 2 2.791892e-01 7.597184e+00 1.631989e+02 9.099833e-01 (6 -> 7)
	776	+ Excitation energies: 3 2.837478e-01 7.721232e+00 1.605770e+02 9.016581e-01 (5 -> 7)
	777	+ Excitation energies: 4 2.901079e-01 7.894302e+00 1.570566e+02 8.681948e-01 (6 -> 8)
	778	+ Excitation energies: 5 2.945416e-01 8.014950e+00 1.546924e+02 8.256471e-01 (5 -> 8)
	779	+ Excitation energies: 6 3.063565e-01 8.336451e+00 1.487266e+02 5.971271e-01 (5 -> 13)
	780	+ Excitation energies: 7 3.213057e-01 8.743244e+00 1.418069e+02 9.390023e-01 (4 -> 7)
	781	+ Excitation energies: 8 3.312448e-01 9.013702e+00 1.375519e+02 7.350255e-01 (6 -> 10)
	782	+ Excitation energies: 9 3.371254e-01 9.173722e+00 1.351526e+02 7.242567e-01 (6 -> 11)
	783	+ Excitation energies: 10 3.403770e-01 9.262204e+00 1.338614e+02 8.912991e-01 (5 -> 11)
	784	+ Excitation energies: 11 3.507089e-01 9.543352e+00 1.299179e+02 6.573225e-01 (5 -> 10)
	785	+ Excitation energies: 12 3.544670e-01 9.645615e+00 1.285405e+02 -6.197169e-01 (5 -> 9)
	786	+ Excitation energies: 13 3.573174e-01 9.723180e+00 1.275151e+02 7.045491e-01 (5 -> 12)
	787	+ Excitation energies: 14 3.660165e-01 9.959895e+00 1.244845e+02 6.200602e-01 (6 -> 12)
	788	+ Excitation energies: 15 3.672441e-01 9.993300e+00 1.240683e+02 6.639043e-01 (6 -> 13)
	789	+ Excitation energies: 16 3.991745e-01 1.086218e+01 1.141440e+02 9.032159e-01 (4 -> 8)
	790	+ Excitation energies: 17 4.017447e-01 1.093212e+01 1.134137e+02 9.525156e-01 (4 -> 9)
	791	+ Excitation energies: 18 4.075177e-01 1.108921e+01 1.118071e+02 9.358561e-01 (4 -> 10)
	792	+ Excitation energies: 19 4.146052e-01 1.128207e+01 1.098958e+02 9.606296e-01 (4 -> 12)
	793	+ Excitation energies: 20 4.178552e-01 1.137051e+01 1.090410e+02 8.654031e-01 (4 -> 13)
	794	+ Excitation energies: 21 4.189959e-01 1.140155e+01 1.087442e+02 8.256693e-01 (4 -> 11)
	795	+ Excitation energies: 22 4.282025e-01 1.165208e+01 1.064061e+02 8.721472e-01 (3 -> 7)
	796	+ Excitation energies: 23 4.341280e-01 1.181332e+01 1.049537e+02 8.509336e-01 (2 -> 7)
	797	+ Excitation energies: 24 4.744132e-01 1.290954e+01 9.604152e+01 8.918934e-01 (3 -> 8)
	798	+ Excitation energies: 25 4.770075e-01 1.298014e+01 9.551917e+01 8.698569e-01 (3 -> 9)
	799	+ Excitation energies: 26 4.806726e-01 1.307987e+01 9.479085e+01 8.767526e-01 (2 -> 8)
	800	+ Excitation energies: 27 4.827428e-01 1.313620e+01 9.438434e+01 8.722425e-01 (3 -> 10)
	801	+ Excitation energies: 28 4.852602e-01 1.320471e+01 9.389469e+01 8.754107e-01 (2 -> 9)
	802	+ Excitation energies: 29 4.895332e-01 1.332098e+01 9.307513e+01 8.844653e-01 (2 -> 10)
	803	+ Excitation energies: 30 4.944585e-01 1.345501e+01 9.214800e+01 -8.751217e-01 (3 -> 11)
	804	+ Excitation energies: 31 4.970300e-01 1.352498e+01 9.167124e+01 7.246946e-01 (3 -> 12)
	805	+ Excitation energies: 32 4.978495e-01 1.354728e+01 9.152035e+01 8.230401e-01 (2 -> 11)
	806	+ Excitation energies: 33 5.073125e-01 1.380479e+01 8.981320e+01 -7.407293e-01 (2 -> 12)
	807	+ Excitation energies: 34 5.152397e-01 1.402050e+01 8.843138e+01 7.102224e-01 (3 -> 13)
	808	+ Excitation energies: 35 5.155246e-01 1.402825e+01 8.838251e+01 -7.852006e-01 (2 -> 13)
	809	+ Excitation energies: 36 7.254023e-01 1.973936e+01 6.281116e+01 9.894185e-01 (1 -> 7)
	810	+ Excitation energies: 37 7.454603e-01 2.028517e+01 6.112111e+01 9.789479e-01 (1 -> 8)
	811	+ Excitation energies: 38 7.498451e-01 2.040449e+01 6.076369e+01 9.842724e-01 (1 -> 9)
	812	+ Excitation energies: 39 7.531028e-01 2.049313e+01 6.050085e+01 9.709114e-01 (1 -> 10)
	813	+ Excitation energies: 40 7.742337e-01 2.106814e+01 5.884962e+01 9.737296e-01 (1 -> 11)
	814	+ Excitation energies: 41 7.770376e-01 2.114444e+01 5.863727e+01 9.848220e-01 (1 -> 12)
	815	+ Excitation energies: 42 7.811180e-01 2.125547e+01 5.833095e+01 9.831526e-01 (1 -> 13)
	816	+ Excitation energies: 43 1.131946e+00 3.080208e+01 4.025222e+01 9.018982e-01 (0 -> 7)
	817	+ Excitation energies: 44 1.188850e+00 3.235051e+01 3.832558e+01 9.883730e-01 (0 -> 8)
	818	+ Excitation energies: 45 1.193231e+00 3.246973e+01 3.818486e+01 9.914941e-01 (0 -> 9)
	819	+ Excitation energies: 46 1.196976e+00 3.257162e+01 3.806540e+01 9.813553e-01 (0 -> 10)
	820	+ Excitation energies: 47 1.206726e+00 3.283694e+01 3.775785e+01 9.124964e-01 (0 -> 11)
	821	+ Excitation energies: 48 1.218154e+00 3.314792e+01 3.740361e+01 9.936664e-01 (0 -> 12)
	822	+ Excitation energies: 49 1.223475e+00 3.329272e+01 3.724094e+01 9.936156e-01 (0 -> 13)
823	823
824	824	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
825	825	Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01

		@@ -977,7 +977,7 @@ geometry_end \|
977	977	Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 5.083449e-05
978	978
979	979
980		- Elapsed time(omp) for the CIS = 0.033127[s].
	980	+ Elapsed time(omp) for the CIS = 0.035628[s].
981	981	******** DONE: PM3/PDDG-CIS ********
982	982
983	983

		@@ -1073,13 +1073,13 @@ geometry_end \|
1073	1073	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02
1074	1074	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02
1075	1075
1076		- Elapsed time(omp) for the SCF = 0.004533[s].
	1076	+ Elapsed time(omp) for the SCF = 0.004592[s].
1077	1077	******** DONE: PM3/PDDG-SCF ********
1078	1078
1079	1079
1080	1080	******** START: PM3/PDDG-CIS ********
1081	1081	----------- START: Calculation of the CIS matrix -----------
1082		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027117[s].
	1082	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027911[s].
1083	1083	----------- DONE: Calculation of the CIS matrix -----------
1084	1084
1085	1085	====== START: Direct-CIS =====

		@@ -1087,56 +1087,56 @@ geometry_end \|
1087	1087	====== DONE: Direct-CIS =====
1088	1088
1089	1089
1090		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1091		- Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9)
1092		- Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7)
1093		- Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7)
1094		- Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8)
1095		- Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8)
1096		- Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13)
1097		- Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7)
1098		- Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10)
1099		- Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11)
1100		- Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11)
1101		- Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10)
1102		- Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9)
1103		- Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12)
1104		- Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12)
1105		- Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13)
1106		- Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8)
1107		- Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9)
1108		- Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10)
1109		- Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12)
1110		- Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13)
1111		- Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11)
1112		- Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7)
1113		- Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7)
1114		- Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8)
1115		- Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9)
1116		- Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8)
1117		- Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10)
1118		- Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9)
1119		- Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10)
1120		- Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11)
1121		- Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12)
1122		- Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11)
1123		- Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12)
1124		- Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13)
1125		- Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13)
1126		- Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7)
1127		- Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8)
1128		- Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9)
1129		- Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10)
1130		- Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11)
1131		- Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12)
1132		- Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13)
1133		- Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7)
1134		- Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8)
1135		- Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9)
1136		- Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10)
1137		- Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11)
1138		- Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12)
1139		- Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13)
	1090	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1091	+ Excitation energies: 1 2.785916e-01 7.580925e+00 1.635489e+02 -6.391677e-01 (6 -> 9)
	1092	+ Excitation energies: 2 2.791859e-01 7.597095e+00 1.632008e+02 9.099807e-01 (6 -> 7)
	1093	+ Excitation energies: 3 2.837410e-01 7.721046e+00 1.605808e+02 9.016895e-01 (5 -> 7)
	1094	+ Excitation energies: 4 2.901064e-01 7.894259e+00 1.570574e+02 8.681947e-01 (6 -> 8)
	1095	+ Excitation energies: 5 2.945372e-01 8.014828e+00 1.546948e+02 8.257187e-01 (5 -> 8)
	1096	+ Excitation energies: 6 3.063544e-01 8.336395e+00 1.487276e+02 5.971178e-01 (5 -> 13)
	1097	+ Excitation energies: 7 3.213123e-01 8.743422e+00 1.418040e+02 9.390053e-01 (4 -> 7)
	1098	+ Excitation energies: 8 3.312427e-01 9.013646e+00 1.375528e+02 7.350537e-01 (6 -> 10)
	1099	+ Excitation energies: 9 3.371201e-01 9.173578e+00 1.351547e+02 7.246682e-01 (6 -> 11)
	1100	+ Excitation energies: 10 3.403750e-01 9.262150e+00 1.338622e+02 8.914198e-01 (5 -> 11)
	1101	+ Excitation energies: 11 3.507015e-01 9.543151e+00 1.299206e+02 6.573620e-01 (5 -> 10)
	1102	+ Excitation energies: 12 3.544556e-01 9.645305e+00 1.285446e+02 -6.198242e-01 (5 -> 9)
	1103	+ Excitation energies: 13 3.573097e-01 9.722970e+00 1.275178e+02 7.044882e-01 (5 -> 12)
	1104	+ Excitation energies: 14 3.660112e-01 9.959752e+00 1.244862e+02 6.200020e-01 (6 -> 12)
	1105	+ Excitation energies: 15 3.672363e-01 9.993088e+00 1.240710e+02 6.637290e-01 (6 -> 13)
	1106	+ Excitation energies: 16 3.991812e-01 1.086236e+01 1.141421e+02 9.032562e-01 (4 -> 8)
	1107	+ Excitation energies: 17 4.017519e-01 1.093231e+01 1.134117e+02 9.525472e-01 (4 -> 9)
	1108	+ Excitation energies: 18 4.075193e-01 1.108925e+01 1.118066e+02 9.359244e-01 (4 -> 10)
	1109	+ Excitation energies: 19 4.146133e-01 1.128229e+01 1.098936e+02 9.605911e-01 (4 -> 12)
	1110	+ Excitation energies: 20 4.178604e-01 1.137065e+01 1.090397e+02 8.660333e-01 (4 -> 13)
	1111	+ Excitation energies: 21 4.190026e-01 1.140173e+01 1.087424e+02 8.263200e-01 (4 -> 11)
	1112	+ Excitation energies: 22 4.282027e-01 1.165208e+01 1.064061e+02 8.721074e-01 (3 -> 7)
	1113	+ Excitation energies: 23 4.341236e-01 1.181320e+01 1.049548e+02 8.508907e-01 (2 -> 7)
	1114	+ Excitation energies: 24 4.744128e-01 1.290953e+01 9.604159e+01 8.918895e-01 (3 -> 8)
	1115	+ Excitation energies: 25 4.770034e-01 1.298003e+01 9.551999e+01 8.698086e-01 (3 -> 9)
	1116	+ Excitation energies: 26 4.806668e-01 1.307971e+01 9.479198e+01 8.767848e-01 (2 -> 8)
	1117	+ Excitation energies: 27 4.827368e-01 1.313604e+01 9.438550e+01 8.720995e-01 (3 -> 10)
	1118	+ Excitation energies: 28 4.852530e-01 1.320451e+01 9.389609e+01 8.752238e-01 (2 -> 9)
	1119	+ Excitation energies: 29 4.895217e-01 1.332067e+01 9.307731e+01 8.844430e-01 (2 -> 10)
	1120	+ Excitation energies: 30 4.944534e-01 1.345487e+01 9.214894e+01 -8.751106e-01 (3 -> 11)
	1121	+ Excitation energies: 31 4.970253e-01 1.352485e+01 9.167212e+01 7.245360e-01 (3 -> 12)
	1122	+ Excitation energies: 32 4.978424e-01 1.354709e+01 9.152165e+01 8.229300e-01 (2 -> 11)
	1123	+ Excitation energies: 33 5.073056e-01 1.380460e+01 8.981443e+01 -7.406315e-01 (2 -> 12)
	1124	+ Excitation energies: 34 5.152321e-01 1.402029e+01 8.843269e+01 7.098775e-01 (3 -> 13)
	1125	+ Excitation energies: 35 5.155162e-01 1.402802e+01 8.838395e+01 -7.847859e-01 (2 -> 13)
	1126	+ Excitation energies: 36 7.253980e-01 1.973924e+01 6.281153e+01 9.894197e-01 (1 -> 7)
	1127	+ Excitation energies: 37 7.454574e-01 2.028509e+01 6.112134e+01 9.789488e-01 (1 -> 8)
	1128	+ Excitation energies: 38 7.498391e-01 2.040432e+01 6.076418e+01 9.842736e-01 (1 -> 9)
	1129	+ Excitation energies: 39 7.530932e-01 2.049287e+01 6.050163e+01 9.709712e-01 (1 -> 10)
	1130	+ Excitation energies: 40 7.742339e-01 2.106814e+01 5.884961e+01 9.737889e-01 (1 -> 11)
	1131	+ Excitation energies: 41 7.770344e-01 2.114435e+01 5.863750e+01 9.848210e-01 (1 -> 12)
	1132	+ Excitation energies: 42 7.811111e-01 2.125529e+01 5.833147e+01 9.831544e-01 (1 -> 13)
	1133	+ Excitation energies: 43 1.131939e+00 3.080187e+01 4.025249e+01 9.018887e-01 (0 -> 7)
	1134	+ Excitation energies: 44 1.188843e+00 3.235032e+01 3.832581e+01 9.883774e-01 (0 -> 8)
	1135	+ Excitation energies: 45 1.193221e+00 3.246946e+01 3.818518e+01 9.914974e-01 (0 -> 9)
	1136	+ Excitation energies: 46 1.196963e+00 3.257128e+01 3.806581e+01 9.813935e-01 (0 -> 10)
	1137	+ Excitation energies: 47 1.206716e+00 3.283668e+01 3.775814e+01 9.124442e-01 (0 -> 11)
	1138	+ Excitation energies: 48 1.218146e+00 3.314772e+01 3.740384e+01 9.936675e-01 (0 -> 12)
	1139	+ Excitation energies: 49 1.223462e+00 3.329237e+01 3.724133e+01 9.936162e-01 (0 -> 13)
1140	1140
1141	1141	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1142	1142	Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01

		@@ -1294,7 +1294,7 @@ geometry_end \|
1294	1294	Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 5.056870e-05
1295	1295
1296	1296
1297		- Elapsed time(omp) for the CIS = 0.033392[s].
	1297	+ Elapsed time(omp) for the CIS = 0.034465[s].
1298	1298	******** DONE: PM3/PDDG-CIS ********
1299	1299
1300	1300

		@@ -1390,13 +1390,13 @@ geometry_end \|
1390	1390	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02
1391	1391	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02
1392	1392
1393		- Elapsed time(omp) for the SCF = 0.004479[s].
	1393	+ Elapsed time(omp) for the SCF = 0.004580[s].
1394	1394	******** DONE: PM3/PDDG-SCF ********
1395	1395
1396	1396
1397	1397	******** START: PM3/PDDG-CIS ********
1398	1398	----------- START: Calculation of the CIS matrix -----------
1399		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027064[s].
	1399	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.030494[s].
1400	1400	----------- DONE: Calculation of the CIS matrix -----------
1401	1401
1402	1402	====== START: Direct-CIS =====

		@@ -1404,56 +1404,56 @@ geometry_end \|
1404	1404	====== DONE: Direct-CIS =====
1405	1405
1406	1406
1407		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1408		- Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9)
1409		- Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7)
1410		- Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7)
1411		- Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8)
1412		- Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8)
1413		- Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13)
1414		- Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7)
1415		- Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10)
1416		- Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11)
1417		- Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11)
1418		- Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10)
1419		- Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9)
1420		- Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12)
1421		- Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12)
1422		- Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13)
1423		- Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8)
1424		- Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9)
1425		- Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10)
1426		- Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12)
1427		- Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13)
1428		- Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11)
1429		- Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7)
1430		- Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7)
1431		- Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8)
1432		- Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9)
1433		- Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8)
1434		- Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10)
1435		- Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9)
1436		- Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10)
1437		- Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11)
1438		- Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12)
1439		- Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11)
1440		- Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12)
1441		- Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13)
1442		- Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13)
1443		- Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7)
1444		- Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8)
1445		- Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9)
1446		- Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10)
1447		- Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11)
1448		- Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12)
1449		- Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13)
1450		- Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7)
1451		- Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8)
1452		- Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9)
1453		- Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10)
1454		- Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11)
1455		- Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12)
1456		- Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13)
	1407	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1408	+ Excitation energies: 1 2.785864e-01 7.580782e+00 1.635520e+02 -6.391395e-01 (6 -> 9)
	1409	+ Excitation energies: 2 2.791813e-01 7.596971e+00 1.632035e+02 9.099770e-01 (6 -> 7)
	1410	+ Excitation energies: 3 2.837315e-01 7.720788e+00 1.605862e+02 9.017335e-01 (5 -> 7)
	1411	+ Excitation energies: 4 2.901042e-01 7.894201e+00 1.570586e+02 8.681945e-01 (6 -> 8)
	1412	+ Excitation energies: 5 2.945310e-01 8.014661e+00 1.546980e+02 8.258180e-01 (5 -> 8)
	1413	+ Excitation energies: 6 3.063516e-01 8.336318e+00 1.487290e+02 5.971047e-01 (5 -> 13)
	1414	+ Excitation energies: 7 3.213212e-01 8.743666e+00 1.418000e+02 9.390096e-01 (4 -> 7)
	1415	+ Excitation energies: 8 3.312399e-01 9.013567e+00 1.375540e+02 7.350918e-01 (6 -> 10)
	1416	+ Excitation energies: 9 3.371127e-01 9.173378e+00 1.351576e+02 7.252373e-01 (6 -> 11)
	1417	+ Excitation energies: 10 3.403723e-01 9.262075e+00 1.338633e+02 8.915866e-01 (5 -> 11)
	1418	+ Excitation energies: 11 3.506913e-01 9.542873e+00 1.299244e+02 6.574176e-01 (5 -> 10)
	1419	+ Excitation energies: 12 3.544398e-01 9.644875e+00 1.285503e+02 -6.199745e-01 (5 -> 9)
	1420	+ Excitation energies: 13 3.572990e-01 9.722679e+00 1.275216e+02 7.044013e-01 (5 -> 12)
	1421	+ Excitation energies: 14 3.660039e-01 9.959554e+00 1.244887e+02 6.199205e-01 (6 -> 12)
	1422	+ Excitation energies: 15 3.672254e-01 9.992792e+00 1.240746e+02 6.634829e-01 (6 -> 13)
	1423	+ Excitation energies: 16 3.991905e-01 1.086261e+01 1.141394e+02 9.033115e-01 (4 -> 8)
	1424	+ Excitation energies: 17 4.017618e-01 1.093258e+01 1.134089e+02 9.525908e-01 (4 -> 9)
	1425	+ Excitation energies: 18 4.075214e-01 1.108931e+01 1.118061e+02 9.360190e-01 (4 -> 10)
	1426	+ Excitation energies: 19 4.146246e-01 1.128260e+01 1.098906e+02 9.605376e-01 (4 -> 12)
	1427	+ Excitation energies: 20 4.178674e-01 1.137084e+01 1.090378e+02 8.669145e-01 (4 -> 13)
	1428	+ Excitation energies: 21 4.190120e-01 1.140199e+01 1.087400e+02 8.272289e-01 (4 -> 11)
	1429	+ Excitation energies: 22 4.282028e-01 1.165208e+01 1.064060e+02 8.720522e-01 (3 -> 7)
	1430	+ Excitation energies: 23 4.341174e-01 1.181303e+01 1.049563e+02 8.508317e-01 (2 -> 7)
	1431	+ Excitation energies: 24 4.744123e-01 1.290952e+01 9.604169e+01 8.918844e-01 (3 -> 8)
	1432	+ Excitation energies: 25 4.769977e-01 1.297987e+01 9.552112e+01 8.697416e-01 (3 -> 9)
	1433	+ Excitation energies: 26 4.806588e-01 1.307950e+01 9.479355e+01 8.768296e-01 (2 -> 8)
	1434	+ Excitation energies: 27 4.827286e-01 1.313582e+01 9.438711e+01 8.719005e-01 (3 -> 10)
	1435	+ Excitation energies: 28 4.852430e-01 1.320424e+01 9.389802e+01 8.749634e-01 (2 -> 9)
	1436	+ Excitation energies: 29 4.895057e-01 1.332024e+01 9.308034e+01 8.844117e-01 (2 -> 10)
	1437	+ Excitation energies: 30 4.944463e-01 1.345468e+01 9.215026e+01 -8.750951e-01 (3 -> 11)
	1438	+ Excitation energies: 31 4.970186e-01 1.352467e+01 9.167336e+01 7.243160e-01 (3 -> 12)
	1439	+ Excitation energies: 32 4.978325e-01 1.354682e+01 9.152347e+01 8.227776e-01 (2 -> 11)
	1440	+ Excitation energies: 33 5.072959e-01 1.380433e+01 8.981615e+01 -7.404936e-01 (2 -> 12)
	1441	+ Excitation energies: 34 5.152214e-01 1.402000e+01 8.843453e+01 7.093920e-01 (3 -> 13)
	1442	+ Excitation energies: 35 5.155045e-01 1.402770e+01 8.838596e+01 -7.842037e-01 (2 -> 13)
	1443	+ Excitation energies: 36 7.253921e-01 1.973908e+01 6.281204e+01 9.894214e-01 (1 -> 7)
	1444	+ Excitation energies: 37 7.454535e-01 2.028498e+01 6.112167e+01 9.789500e-01 (1 -> 8)
	1445	+ Excitation energies: 38 7.498308e-01 2.040410e+01 6.076485e+01 9.842753e-01 (1 -> 9)
	1446	+ Excitation energies: 39 7.530798e-01 2.049251e+01 6.050270e+01 9.710538e-01 (1 -> 10)
	1447	+ Excitation energies: 40 7.742340e-01 2.106815e+01 5.884960e+01 9.738710e-01 (1 -> 11)
	1448	+ Excitation energies: 41 7.770301e-01 2.114423e+01 5.863783e+01 9.848195e-01 (1 -> 12)
	1449	+ Excitation energies: 42 7.811015e-01 2.125502e+01 5.833219e+01 9.831568e-01 (1 -> 13)
	1450	+ Excitation energies: 43 1.131928e+00 3.080158e+01 4.025288e+01 9.018757e-01 (0 -> 7)
	1451	+ Excitation energies: 44 1.188833e+00 3.235004e+01 3.832613e+01 9.883835e-01 (0 -> 8)
	1452	+ Excitation energies: 45 1.193207e+00 3.246907e+01 3.818563e+01 9.915019e-01 (0 -> 9)
	1453	+ Excitation energies: 46 1.196945e+00 3.257080e+01 3.806637e+01 9.814467e-01 (0 -> 10)
	1454	+ Excitation energies: 47 1.206703e+00 3.283633e+01 3.775855e+01 9.123720e-01 (0 -> 11)
	1455	+ Excitation energies: 48 1.218136e+00 3.314742e+01 3.740417e+01 9.936689e-01 (0 -> 12)
	1456	+ Excitation energies: 49 1.223444e+00 3.329187e+01 3.724188e+01 9.936169e-01 (0 -> 13)
1457	1457
1458	1458	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1459	1459	Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01

		@@ -1611,7 +1611,7 @@ geometry_end \|
1611	1611	Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 5.019440e-05
1612	1612
1613	1613
1614		- Elapsed time(omp) for the CIS = 0.033270[s].
	1614	+ Elapsed time(omp) for the CIS = 0.038075[s].
1615	1615	******** DONE: PM3/PDDG-CIS ********
1616	1616
1617	1617

		@@ -1707,13 +1707,13 @@ geometry_end \|
1707	1707	Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02
1708	1708	Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02
1709	1709
1710		- Elapsed time(omp) for the SCF = 0.004449[s].
	1710	+ Elapsed time(omp) for the SCF = 0.004612[s].
1711	1711	******** DONE: PM3/PDDG-SCF ********
1712	1712
1713	1713
1714	1714	******** START: PM3/PDDG-CIS ********
1715	1715	----------- START: Calculation of the CIS matrix -----------
1716		- Elapsed time(omp) for the calc. of the CIS matrix = 0.027000[s].
	1716	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.027094[s].
1717	1717	----------- DONE: Calculation of the CIS matrix -----------
1718	1718
1719	1719	====== START: Direct-CIS =====

		@@ -1721,56 +1721,56 @@ geometry_end \|
1721	1721	====== DONE: Direct-CIS =====
1722	1722
1723	1723
1724		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1725		- Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9)
1726		- Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7)
1727		- Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7)
1728		- Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8)
1729		- Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8)
1730		- Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13)
1731		- Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7)
1732		- Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10)
1733		- Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11)
1734		- Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11)
1735		- Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10)
1736		- Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9)
1737		- Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12)
1738		- Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12)
1739		- Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13)
1740		- Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8)
1741		- Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9)
1742		- Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10)
1743		- Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12)
1744		- Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13)
1745		- Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11)
1746		- Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7)
1747		- Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7)
1748		- Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8)
1749		- Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9)
1750		- Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8)
1751		- Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10)
1752		- Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9)
1753		- Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10)
1754		- Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11)
1755		- Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12)
1756		- Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11)
1757		- Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12)
1758		- Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13)
1759		- Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13)
1760		- Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7)
1761		- Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8)
1762		- Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9)
1763		- Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10)
1764		- Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11)
1765		- Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12)
1766		- Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13)
1767		- Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7)
1768		- Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8)
1769		- Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9)
1770		- Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10)
1771		- Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11)
1772		- Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12)
1773		- Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13)
	1724	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1725	+ Excitation energies: 1 2.785796e-01 7.580597e+00 1.635560e+02 -6.391030e-01 (6 -> 9)
	1726	+ Excitation energies: 2 2.791754e-01 7.596811e+00 1.632069e+02 9.099720e-01 (6 -> 7)
	1727	+ Excitation energies: 3 2.837193e-01 7.720457e+00 1.605931e+02 9.017899e-01 (5 -> 7)
	1728	+ Excitation energies: 4 2.901015e-01 7.894126e+00 1.570601e+02 8.681943e-01 (6 -> 8)
	1729	+ Excitation energies: 5 2.945231e-01 8.014446e+00 1.547022e+02 8.259455e-01 (5 -> 8)
	1730	+ Excitation energies: 6 3.063479e-01 8.336219e+00 1.487308e+02 5.970878e-01 (5 -> 13)
	1731	+ Excitation energies: 7 3.213328e-01 8.743980e+00 1.417949e+02 9.390150e-01 (4 -> 7)
	1732	+ Excitation energies: 8 3.312361e-01 9.013465e+00 1.375555e+02 7.351421e-01 (6 -> 10)
	1733	+ Excitation energies: 9 3.371033e-01 9.173121e+00 1.351614e+02 7.259696e-01 (6 -> 11)
	1734	+ Excitation energies: 10 3.403687e-01 9.261977e+00 1.338647e+02 8.917992e-01 (5 -> 11)
	1735	+ Excitation energies: 11 3.506782e-01 9.542515e+00 1.299293e+02 6.574883e-01 (5 -> 10)
	1736	+ Excitation energies: 12 3.544195e-01 9.644323e+00 1.285577e+02 -6.201668e-01 (5 -> 9)
	1737	+ Excitation energies: 13 3.572853e-01 9.722305e+00 1.275266e+02 7.042888e-01 (5 -> 12)
	1738	+ Excitation energies: 14 3.659946e-01 9.959298e+00 1.244919e+02 6.198154e-01 (6 -> 12)
	1739	+ Excitation energies: 15 3.672115e-01 9.992412e+00 1.240794e+02 6.631664e-01 (6 -> 13)
	1740	+ Excitation energies: 16 3.992025e-01 1.086294e+01 1.141360e+02 9.033825e-01 (4 -> 8)
	1741	+ Excitation energies: 17 4.017747e-01 1.093293e+01 1.134053e+02 9.526467e-01 (4 -> 9)
	1742	+ Excitation energies: 18 4.075241e-01 1.108938e+01 1.118053e+02 9.361401e-01 (4 -> 10)
	1743	+ Excitation energies: 19 4.146390e-01 1.128299e+01 1.098868e+02 9.604687e-01 (4 -> 12)
	1744	+ Excitation energies: 20 4.178765e-01 1.137109e+01 1.090355e+02 8.680323e-01 (4 -> 13)
	1745	+ Excitation energies: 21 4.190241e-01 1.140232e+01 1.087369e+02 8.283833e-01 (4 -> 11)
	1746	+ Excitation energies: 22 4.282029e-01 1.165209e+01 1.064060e+02 8.719811e-01 (3 -> 7)
	1747	+ Excitation energies: 23 4.341094e-01 1.181281e+01 1.049582e+02 8.507555e-01 (2 -> 7)
	1748	+ Excitation energies: 24 4.744117e-01 1.290950e+01 9.604182e+01 8.918777e-01 (3 -> 8)
	1749	+ Excitation energies: 25 4.769905e-01 1.297968e+01 9.552258e+01 8.696551e-01 (3 -> 9)
	1750	+ Excitation energies: 26 4.806486e-01 1.307922e+01 9.479558e+01 8.768871e-01 (2 -> 8)
	1751	+ Excitation energies: 27 4.827180e-01 1.313553e+01 9.438919e+01 8.716435e-01 (3 -> 10)
	1752	+ Excitation energies: 28 4.852302e-01 1.320389e+01 9.390050e+01 8.746278e-01 (2 -> 9)
	1753	+ Excitation energies: 29 4.894852e-01 1.331968e+01 9.308424e+01 8.843711e-01 (2 -> 10)
	1754	+ Excitation energies: 30 4.944372e-01 1.345443e+01 9.215196e+01 -8.750756e-01 (3 -> 11)
	1755	+ Excitation energies: 31 4.970099e-01 1.352444e+01 9.167495e+01 7.240347e-01 (3 -> 12)
	1756	+ Excitation energies: 32 4.978198e-01 1.354648e+01 9.152581e+01 8.225838e-01 (2 -> 11)
	1757	+ Excitation energies: 33 5.072834e-01 1.380399e+01 8.981835e+01 -7.403165e-01 (2 -> 12)
	1758	+ Excitation energies: 34 5.152077e-01 1.401963e+01 8.843689e+01 7.087636e-01 (3 -> 13)
	1759	+ Excitation energies: 35 5.154894e-01 1.402729e+01 8.838855e+01 -7.834500e-01 (2 -> 13)
	1760	+ Excitation energies: 36 7.253845e-01 1.973887e+01 6.281270e+01 9.894236e-01 (1 -> 7)
	1761	+ Excitation energies: 37 7.454484e-01 2.028484e+01 6.112209e+01 9.789516e-01 (1 -> 8)
	1762	+ Excitation energies: 38 7.498202e-01 2.040381e+01 6.076571e+01 9.842775e-01 (1 -> 9)
	1763	+ Excitation energies: 39 7.530626e-01 2.049204e+01 6.050408e+01 9.711594e-01 (1 -> 10)
	1764	+ Excitation energies: 40 7.742341e-01 2.106815e+01 5.884959e+01 9.739757e-01 (1 -> 11)
	1765	+ Excitation energies: 41 7.770245e-01 2.114408e+01 5.863826e+01 9.848176e-01 (1 -> 12)
	1766	+ Excitation energies: 42 7.810892e-01 2.125469e+01 5.833311e+01 9.831600e-01 (1 -> 13)
	1767	+ Excitation energies: 43 1.131914e+00 3.080120e+01 4.025337e+01 9.018590e-01 (0 -> 7)
	1768	+ Excitation energies: 44 1.188820e+00 3.234969e+01 3.832655e+01 9.883912e-01 (0 -> 8)
	1769	+ Excitation energies: 45 1.193189e+00 3.246858e+01 3.818621e+01 9.915077e-01 (0 -> 9)
	1770	+ Excitation energies: 46 1.196923e+00 3.257018e+01 3.806709e+01 9.815149e-01 (0 -> 10)
	1771	+ Excitation energies: 47 1.206686e+00 3.283587e+01 3.775907e+01 9.122793e-01 (0 -> 11)
	1772	+ Excitation energies: 48 1.218122e+00 3.314705e+01 3.740460e+01 9.936707e-01 (0 -> 12)
	1773	+ Excitation energies: 49 1.223421e+00 3.329124e+01 3.724259e+01 9.936179e-01 (0 -> 13)
1774	1774
1775	1775	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1776	1776	Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01

		@@ -1928,7 +1928,7 @@ geometry_end \|
1928	1928	Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 4.972106e-05
1929	1929
1930	1930
1931		- Elapsed time(omp) for the CIS = 0.033181[s].
	1931	+ Elapsed time(omp) for the CIS = 0.033874[s].
1932	1932	******** DONE: PM3/PDDG-CIS ********
1933	1933
1934	1934

		@@ -1976,9 +1976,9 @@ geometry_end \|
1976	1976
1977	1977
1978	1978	>>>>> The MolDS finished normally! <<<<<
1979		- >>>>> CPU time: 0.827684[s]. <<<<<
	1979	+ >>>>> CPU time: 0.852363[s]. <<<<<
1980	1980	>>>>> Elapsed time: 1[s]. <<<<<
1981		- >>>>> Elapsed time(OMP): 0.823048[s]. <<<<<
	1981	+ >>>>> Elapsed time(OMP): 0.847748[s]. <<<<<
1982	1982	>>>>> See you. <<<<<
1983	1983
1984	1984

--- a/test/c2h6_zindos_davidsonCIS_singlet.dat

+++ b/test/c2h6_zindos_davidsonCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:14 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:14:5 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -120,13 +120,13 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
120	120	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
121	121	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
122	122
123		- Elapsed time(omp) for the SCF = 0.013127[s].
	123	+ Elapsed time(omp) for the SCF = 0.009746[s].
124	124	******** DONE: ZINDO/S-SCF ********
125	125
126	126
127	127	******** START: ZINDO/S-CIS ********
128	128	----------- START: Calculation of the CIS matrix -----------
129		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007149[s].
	129	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007396[s].
130	130	----------- DONE: Calculation of the CIS matrix -----------
131	131
132	132	====== START: Davidson-CIS =====

		@@ -201,12 +201,12 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
201	201	====== DONE: Davidson-CIS =====
202	202
203	203
204		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
205		- Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7)
206		- Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7)
207		- Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8)
208		- Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8)
209		- Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7)
	204	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	205	+ Excitation energies: 1 4.277634e-01 1.164013e+01 1.065153e+02 9.852585e-01 (6 -> 7)
	206	+ Excitation energies: 2 4.355293e-01 1.185145e+01 1.046161e+02 9.851348e-01 (5 -> 7)
	207	+ Excitation energies: 3 4.503799e-01 1.225556e+01 1.011665e+02 9.815653e-01 (6 -> 8)
	208	+ Excitation energies: 4 4.569359e-01 1.243396e+01 9.971499e+01 9.782131e-01 (5 -> 8)
	209	+ Excitation energies: 5 4.987458e-01 1.357167e+01 9.135588e+01 9.919584e-01 (4 -> 7)
210	210
211	211	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
212	212	Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01

		@@ -249,7 +249,7 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
249	249	Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00
250	250	Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00
251	251
252		- Elapsed time(omp) for the CIS = 0.067250[s].
	252	+ Elapsed time(omp) for the CIS = 0.066836[s].
253	253	******** DONE: ZINDO/S-CIS ********
254	254
255	255

		@@ -259,9 +259,9 @@ h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \| 0.5240 \| 0.9100 \| h \| 1.8600 \|
259	259
260	260
261	261	>>>>> The MolDS finished normally! <<<<<
262		- >>>>> CPU time: 0.082699[s]. <<<<<
	262	+ >>>>> CPU time: 0.079011[s]. <<<<<
263	263	>>>>> Elapsed time: 0[s]. <<<<<
264		- >>>>> Elapsed time(OMP): 0.0815809[s]. <<<<<
	264	+ >>>>> Elapsed time(OMP): 0.0778151[s]. <<<<<
265	265	>>>>> See you. <<<<<
266	266
267	267

--- a/test/c2h6_zindos_directCIS_singlet.dat

+++ b/test/c2h6_zindos_directCIS_singlet.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:14 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:14:5 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -116,13 +116,13 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
116	116	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
117	117	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
118	118
119		- Elapsed time(omp) for the SCF = 0.013590[s].
	119	+ Elapsed time(omp) for the SCF = 0.009542[s].
120	120	******** DONE: ZINDO/S-SCF ********
121	121
122	122
123	123	******** START: ZINDO/S-CIS ********
124	124	----------- START: Calculation of the CIS matrix -----------
125		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007708[s].
	125	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007162[s].
126	126	----------- DONE: Calculation of the CIS matrix -----------
127	127
128	128	====== START: Direct-CIS =====

		@@ -130,56 +130,56 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
130	130	====== DONE: Direct-CIS =====
131	131
132	132
133		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
134		- Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7)
135		- Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7)
136		- Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8)
137		- Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8)
138		- Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7)
139		- Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8)
140		- Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12)
141		- Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11)
142		- Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9)
143		- Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12)
144		- Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10)
145		- Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11)
146		- Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11)
147		- Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9)
148		- Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10)
149		- Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11)
150		- Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12)
151		- Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13)
152		- Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12)
153		- Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13)
154		- Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7)
155		- Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7)
156		- Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8)
157		- Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8)
158		- Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13)
159		- Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9)
160		- Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11)
161		- Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9)
162		- Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12)
163		- Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10)
164		- Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11)
165		- Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11)
166		- Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13)
167		- Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13)
168		- Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13)
169		- Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7)
170		- Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8)
171		- Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9)
172		- Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10)
173		- Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11)
174		- Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12)
175		- Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13)
176		- Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7)
177		- Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8)
178		- Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9)
179		- Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10)
180		- Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12)
181		- Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11)
182		- Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13)
	133	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	134	+ Excitation energies: 1 4.277634e-01 1.164013e+01 1.065153e+02 9.852585e-01 (6 -> 7)
	135	+ Excitation energies: 2 4.355293e-01 1.185145e+01 1.046161e+02 9.851348e-01 (5 -> 7)
	136	+ Excitation energies: 3 4.503799e-01 1.225556e+01 1.011665e+02 9.815653e-01 (6 -> 8)
	137	+ Excitation energies: 4 4.569359e-01 1.243396e+01 9.971499e+01 9.782131e-01 (5 -> 8)
	138	+ Excitation energies: 5 4.987458e-01 1.357167e+01 9.135588e+01 9.919584e-01 (4 -> 7)
	139	+ Excitation energies: 6 5.092355e-01 1.385711e+01 8.947404e+01 9.557480e-01 (4 -> 8)
	140	+ Excitation energies: 7 5.169548e-01 1.406717e+01 8.813800e+01 6.822018e-01 (6 -> 12)
	141	+ Excitation energies: 8 5.211040e-01 1.418008e+01 8.743621e+01 -7.053748e-01 (6 -> 11)
	142	+ Excitation energies: 9 5.352123e-01 1.456398e+01 8.513138e+01 -6.438341e-01 (6 -> 9)
	143	+ Excitation energies: 10 5.375347e-01 1.462718e+01 8.476357e+01 6.639780e-01 (6 -> 12)
	144	+ Excitation energies: 11 5.401140e-01 1.469737e+01 8.435878e+01 -6.401453e-01 (6 -> 10)
	145	+ Excitation energies: 12 5.471225e-01 1.488808e+01 8.327817e+01 6.337223e-01 (6 -> 11)
	146	+ Excitation energies: 13 5.733530e-01 1.560185e+01 7.946825e+01 6.311796e-01 (5 -> 11)
	147	+ Excitation energies: 14 5.752293e-01 1.565291e+01 7.920903e+01 8.529643e-01 (4 -> 9)
	148	+ Excitation energies: 15 5.792640e-01 1.576270e+01 7.865733e+01 8.753867e-01 (4 -> 10)
	149	+ Excitation energies: 16 5.851928e-01 1.592404e+01 7.786042e+01 -6.518203e-01 (4 -> 11)
	150	+ Excitation energies: 17 5.857205e-01 1.593839e+01 7.779028e+01 6.604136e-01 (4 -> 12)
	151	+ Excitation energies: 18 6.013947e-01 1.636491e+01 7.576282e+01 7.887539e-01 (6 -> 13)
	152	+ Excitation energies: 19 6.058033e-01 1.648488e+01 7.521148e+01 6.388687e-01 (5 -> 12)
	153	+ Excitation energies: 20 6.149055e-01 1.673256e+01 7.409815e+01 7.669006e-01 (5 -> 13)
	154	+ Excitation energies: 21 6.201229e-01 1.687454e+01 7.347473e+01 9.856819e-01 (3 -> 7)
	155	+ Excitation energies: 22 6.268905e-01 1.705870e+01 7.268153e+01 9.846702e-01 (2 -> 7)
	156	+ Excitation energies: 23 6.537009e-01 1.778825e+01 6.970062e+01 9.483383e-01 (3 -> 8)
	157	+ Excitation energies: 24 6.596186e-01 1.794928e+01 6.907531e+01 9.462007e-01 (2 -> 8)
	158	+ Excitation energies: 25 7.067267e-01 1.923117e+01 6.447097e+01 6.955949e-01 (4 -> 13)
	159	+ Excitation energies: 26 7.243762e-01 1.971144e+01 6.290014e+01 -6.782455e-01 (2 -> 9)
	160	+ Excitation energies: 27 7.284808e-01 1.982313e+01 6.254572e+01 -6.955718e-01 (3 -> 11)
	161	+ Excitation energies: 28 7.373594e-01 2.006473e+01 6.179261e+01 5.784601e-01 (3 -> 9)
	162	+ Excitation energies: 29 7.381239e-01 2.008553e+01 6.172861e+01 7.274088e-01 (3 -> 12)
	163	+ Excitation energies: 30 7.390479e-01 2.011068e+01 6.165143e+01 6.011135e-01 (3 -> 10)
	164	+ Excitation energies: 31 7.406576e-01 2.015448e+01 6.151744e+01 6.685228e-01 (3 -> 11)
	165	+ Excitation energies: 32 7.850267e-01 2.136183e+01 5.804053e+01 6.203426e-01 (2 -> 11)
	166	+ Excitation energies: 33 7.869183e-01 2.141331e+01 5.790101e+01 9.758576e-01 (3 -> 13)
	167	+ Excitation energies: 34 7.956167e-01 2.165001e+01 5.726798e+01 9.381395e-01 (2 -> 13)
	168	+ Excitation energies: 35 8.246320e-01 2.243956e+01 5.525296e+01 5.762137e-01 (4 -> 13)
	169	+ Excitation energies: 36 9.085601e-01 2.472338e+01 5.014898e+01 9.133785e-01 (1 -> 7)
	170	+ Excitation energies: 37 9.618861e-01 2.617446e+01 4.736877e+01 8.905098e-01 (1 -> 8)
	171	+ Excitation energies: 38 1.004260e+00 2.732751e+01 4.537010e+01 9.951758e-01 (1 -> 9)
	172	+ Excitation energies: 39 1.009470e+00 2.746931e+01 4.513591e+01 9.949604e-01 (1 -> 10)
	173	+ Excitation energies: 40 1.015228e+00 2.762599e+01 4.487991e+01 9.861295e-01 (1 -> 11)
	174	+ Excitation energies: 41 1.017333e+00 2.768326e+01 4.478707e+01 9.855201e-01 (1 -> 12)
	175	+ Excitation energies: 42 1.088764e+00 2.962702e+01 4.184869e+01 9.743170e-01 (1 -> 13)
	176	+ Excitation energies: 43 1.353183e+00 3.682227e+01 3.367126e+01 9.747214e-01 (0 -> 7)
	177	+ Excitation energies: 44 1.359236e+00 3.698699e+01 3.352130e+01 9.932691e-01 (0 -> 8)
	178	+ Excitation energies: 45 1.438055e+00 3.913179e+01 3.168401e+01 9.133167e-01 (0 -> 9)
	179	+ Excitation energies: 46 1.445893e+00 3.934508e+01 3.151225e+01 8.986176e-01 (0 -> 10)
	180	+ Excitation energies: 47 1.448587e+00 3.941838e+01 3.145365e+01 8.659932e-01 (0 -> 12)
	181	+ Excitation energies: 48 1.453102e+00 3.954122e+01 3.135594e+01 8.834486e-01 (0 -> 11)
	182	+ Excitation energies: 49 1.553220e+00 4.226561e+01 2.933477e+01 9.840767e-01 (0 -> 13)
183	183
184	184	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
185	185	Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01

		@@ -1564,7 +1564,7 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1564	1564	Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00
1565	1565	Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00
1566	1566
1567		- Elapsed time(omp) for the CIS = 0.051063[s].
	1567	+ Elapsed time(omp) for the CIS = 0.047689[s].
1568	1568	******** DONE: ZINDO/S-CIS ********
1569	1569
1570	1570

		@@ -1574,9 +1574,9 @@ h \| -0.3700 \| -0.5208 \| 0.9016 \| h \| 1.8519 \| 0.5200 \| -0.9007 \| h \| 1.8300 \|
1574	1574
1575	1575
1576	1576	>>>>> The MolDS finished normally! <<<<<
1577		- >>>>> CPU time: 0.067088[s]. <<<<<
	1577	+ >>>>> CPU time: 0.059598[s]. <<<<<
1578	1578	>>>>> Elapsed time: 0[s]. <<<<<
1579		- >>>>> Elapsed time(OMP): 0.065887[s]. <<<<<
	1579	+ >>>>> Elapsed time(OMP): 0.0584431[s]. <<<<<
1580	1580	>>>>> See you. <<<<<
1581	1581
1582	1582

--- a/test/c2h6_zindos_directCIS_singlet_force.dat

+++ b/test/c2h6_zindos_directCIS_singlet_force.dat

		@@ -1,6 +1,6 @@
1	1
2	2
3		- >>>>> Welcome to the MolDS world at 2014/1/10(Fri.) 18:59:14 <<<<<
	3	+ >>>>> Welcome to the MolDS world at 2014/1/20(Mon.) 10:14:6 <<<<<
4	4
5	5
6	6	******** START: Parse input ********

		@@ -123,13 +123,13 @@ geometry_end \|
123	123	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
124	124	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
125	125
126		- Elapsed time(omp) for the SCF = 0.013462[s].
	126	+ Elapsed time(omp) for the SCF = 0.009780[s].
127	127	******** DONE: ZINDO/S-SCF ********
128	128
129	129
130	130	******** START: ZINDO/S-CIS ********
131	131	----------- START: Calculation of the CIS matrix -----------
132		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007117[s].
	132	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007200[s].
133	133	----------- DONE: Calculation of the CIS matrix -----------
134	134
135	135	====== START: Direct-CIS =====

		@@ -137,56 +137,56 @@ geometry_end \|
137	137	====== DONE: Direct-CIS =====
138	138
139	139
140		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
141		- Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7)
142		- Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7)
143		- Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8)
144		- Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8)
145		- Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7)
146		- Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8)
147		- Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12)
148		- Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11)
149		- Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9)
150		- Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12)
151		- Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10)
152		- Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11)
153		- Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11)
154		- Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9)
155		- Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10)
156		- Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11)
157		- Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12)
158		- Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13)
159		- Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12)
160		- Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13)
161		- Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7)
162		- Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7)
163		- Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8)
164		- Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8)
165		- Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13)
166		- Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9)
167		- Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11)
168		- Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9)
169		- Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12)
170		- Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10)
171		- Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11)
172		- Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11)
173		- Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13)
174		- Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13)
175		- Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13)
176		- Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7)
177		- Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8)
178		- Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9)
179		- Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10)
180		- Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11)
181		- Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12)
182		- Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13)
183		- Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7)
184		- Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8)
185		- Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9)
186		- Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10)
187		- Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12)
188		- Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11)
189		- Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13)
	140	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	141	+ Excitation energies: 1 4.277634e-01 1.164013e+01 1.065153e+02 9.852585e-01 (6 -> 7)
	142	+ Excitation energies: 2 4.355293e-01 1.185145e+01 1.046161e+02 9.851348e-01 (5 -> 7)
	143	+ Excitation energies: 3 4.503799e-01 1.225556e+01 1.011665e+02 9.815653e-01 (6 -> 8)
	144	+ Excitation energies: 4 4.569359e-01 1.243396e+01 9.971499e+01 9.782131e-01 (5 -> 8)
	145	+ Excitation energies: 5 4.987458e-01 1.357167e+01 9.135588e+01 9.919584e-01 (4 -> 7)
	146	+ Excitation energies: 6 5.092355e-01 1.385711e+01 8.947404e+01 9.557480e-01 (4 -> 8)
	147	+ Excitation energies: 7 5.169548e-01 1.406717e+01 8.813800e+01 6.822018e-01 (6 -> 12)
	148	+ Excitation energies: 8 5.211040e-01 1.418008e+01 8.743621e+01 -7.053748e-01 (6 -> 11)
	149	+ Excitation energies: 9 5.352123e-01 1.456398e+01 8.513138e+01 -6.438341e-01 (6 -> 9)
	150	+ Excitation energies: 10 5.375347e-01 1.462718e+01 8.476357e+01 6.639780e-01 (6 -> 12)
	151	+ Excitation energies: 11 5.401140e-01 1.469737e+01 8.435878e+01 -6.401453e-01 (6 -> 10)
	152	+ Excitation energies: 12 5.471225e-01 1.488808e+01 8.327817e+01 6.337223e-01 (6 -> 11)
	153	+ Excitation energies: 13 5.733530e-01 1.560185e+01 7.946825e+01 6.311796e-01 (5 -> 11)
	154	+ Excitation energies: 14 5.752293e-01 1.565291e+01 7.920903e+01 8.529643e-01 (4 -> 9)
	155	+ Excitation energies: 15 5.792640e-01 1.576270e+01 7.865733e+01 8.753867e-01 (4 -> 10)
	156	+ Excitation energies: 16 5.851928e-01 1.592404e+01 7.786042e+01 -6.518203e-01 (4 -> 11)
	157	+ Excitation energies: 17 5.857205e-01 1.593839e+01 7.779028e+01 6.604136e-01 (4 -> 12)
	158	+ Excitation energies: 18 6.013947e-01 1.636491e+01 7.576282e+01 7.887539e-01 (6 -> 13)
	159	+ Excitation energies: 19 6.058033e-01 1.648488e+01 7.521148e+01 6.388687e-01 (5 -> 12)
	160	+ Excitation energies: 20 6.149055e-01 1.673256e+01 7.409815e+01 7.669006e-01 (5 -> 13)
	161	+ Excitation energies: 21 6.201229e-01 1.687454e+01 7.347473e+01 9.856819e-01 (3 -> 7)
	162	+ Excitation energies: 22 6.268905e-01 1.705870e+01 7.268153e+01 9.846702e-01 (2 -> 7)
	163	+ Excitation energies: 23 6.537009e-01 1.778825e+01 6.970062e+01 9.483383e-01 (3 -> 8)
	164	+ Excitation energies: 24 6.596186e-01 1.794928e+01 6.907531e+01 9.462007e-01 (2 -> 8)
	165	+ Excitation energies: 25 7.067267e-01 1.923117e+01 6.447097e+01 6.955949e-01 (4 -> 13)
	166	+ Excitation energies: 26 7.243762e-01 1.971144e+01 6.290014e+01 -6.782455e-01 (2 -> 9)
	167	+ Excitation energies: 27 7.284808e-01 1.982313e+01 6.254572e+01 -6.955718e-01 (3 -> 11)
	168	+ Excitation energies: 28 7.373594e-01 2.006473e+01 6.179261e+01 5.784601e-01 (3 -> 9)
	169	+ Excitation energies: 29 7.381239e-01 2.008553e+01 6.172861e+01 7.274088e-01 (3 -> 12)
	170	+ Excitation energies: 30 7.390479e-01 2.011068e+01 6.165143e+01 6.011135e-01 (3 -> 10)
	171	+ Excitation energies: 31 7.406576e-01 2.015448e+01 6.151744e+01 6.685228e-01 (3 -> 11)
	172	+ Excitation energies: 32 7.850267e-01 2.136183e+01 5.804053e+01 6.203426e-01 (2 -> 11)
	173	+ Excitation energies: 33 7.869183e-01 2.141331e+01 5.790101e+01 9.758576e-01 (3 -> 13)
	174	+ Excitation energies: 34 7.956167e-01 2.165001e+01 5.726798e+01 9.381395e-01 (2 -> 13)
	175	+ Excitation energies: 35 8.246320e-01 2.243956e+01 5.525296e+01 5.762137e-01 (4 -> 13)
	176	+ Excitation energies: 36 9.085601e-01 2.472338e+01 5.014898e+01 9.133785e-01 (1 -> 7)
	177	+ Excitation energies: 37 9.618861e-01 2.617446e+01 4.736877e+01 8.905098e-01 (1 -> 8)
	178	+ Excitation energies: 38 1.004260e+00 2.732751e+01 4.537010e+01 9.951758e-01 (1 -> 9)
	179	+ Excitation energies: 39 1.009470e+00 2.746931e+01 4.513591e+01 9.949604e-01 (1 -> 10)
	180	+ Excitation energies: 40 1.015228e+00 2.762599e+01 4.487991e+01 9.861295e-01 (1 -> 11)
	181	+ Excitation energies: 41 1.017333e+00 2.768326e+01 4.478707e+01 9.855201e-01 (1 -> 12)
	182	+ Excitation energies: 42 1.088764e+00 2.962702e+01 4.184869e+01 9.743170e-01 (1 -> 13)
	183	+ Excitation energies: 43 1.353183e+00 3.682227e+01 3.367126e+01 9.747214e-01 (0 -> 7)
	184	+ Excitation energies: 44 1.359236e+00 3.698699e+01 3.352130e+01 9.932691e-01 (0 -> 8)
	185	+ Excitation energies: 45 1.438055e+00 3.913179e+01 3.168401e+01 9.133167e-01 (0 -> 9)
	186	+ Excitation energies: 46 1.445893e+00 3.934508e+01 3.151225e+01 8.986176e-01 (0 -> 10)
	187	+ Excitation energies: 47 1.448587e+00 3.941838e+01 3.145365e+01 8.659932e-01 (0 -> 12)
	188	+ Excitation energies: 48 1.453102e+00 3.954122e+01 3.135594e+01 8.834486e-01 (0 -> 11)
	189	+ Excitation energies: 49 1.553220e+00 4.226561e+01 2.933477e+01 9.840767e-01 (0 -> 13)
190	190
191	191	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
192	192	Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01

		@@ -344,7 +344,7 @@ geometry_end \|
344	344	Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 1.028208e-02
345	345
346	346
347		- Elapsed time(omp) for the CIS = 0.013819[s].
	347	+ Elapsed time(omp) for the CIS = 0.014147[s].
348	348	******** DONE: ZINDO/S-CIS ********
349	349
350	350

		@@ -440,13 +440,13 @@ geometry_end \|
440	440	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02
441	441	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02
442	442
443		- Elapsed time(omp) for the SCF = 0.004173[s].
	443	+ Elapsed time(omp) for the SCF = 0.004187[s].
444	444	******** DONE: ZINDO/S-SCF ********
445	445
446	446
447	447	******** START: ZINDO/S-CIS ********
448	448	----------- START: Calculation of the CIS matrix -----------
449		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007280[s].
	449	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007164[s].
450	450	----------- DONE: Calculation of the CIS matrix -----------
451	451
452	452	====== START: Direct-CIS =====

		@@ -454,56 +454,56 @@ geometry_end \|
454	454	====== DONE: Direct-CIS =====
455	455
456	456
457		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
458		- Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7)
459		- Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7)
460		- Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8)
461		- Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8)
462		- Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7)
463		- Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8)
464		- Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12)
465		- Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11)
466		- Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9)
467		- Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12)
468		- Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10)
469		- Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11)
470		- Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11)
471		- Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9)
472		- Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10)
473		- Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11)
474		- Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12)
475		- Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13)
476		- Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12)
477		- Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13)
478		- Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7)
479		- Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7)
480		- Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8)
481		- Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8)
482		- Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13)
483		- Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9)
484		- Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11)
485		- Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9)
486		- Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12)
487		- Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10)
488		- Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11)
489		- Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11)
490		- Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13)
491		- Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13)
492		- Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13)
493		- Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7)
494		- Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8)
495		- Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9)
496		- Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10)
497		- Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11)
498		- Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12)
499		- Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13)
500		- Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7)
501		- Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8)
502		- Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9)
503		- Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10)
504		- Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12)
505		- Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11)
506		- Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13)
	457	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	458	+ Excitation energies: 1 4.276559e-01 1.163720e+01 1.065421e+02 9.852488e-01 (6 -> 7)
	459	+ Excitation energies: 2 4.354300e-01 1.184875e+01 1.046399e+02 9.851206e-01 (5 -> 7)
	460	+ Excitation energies: 3 4.502573e-01 1.225222e+01 1.011940e+02 9.815643e-01 (6 -> 8)
	461	+ Excitation energies: 4 4.568217e-01 1.243085e+01 9.973993e+01 9.782081e-01 (5 -> 8)
	462	+ Excitation energies: 5 4.986522e-01 1.356913e+01 9.137302e+01 9.919595e-01 (4 -> 7)
	463	+ Excitation energies: 6 5.091360e-01 1.385441e+01 8.949153e+01 9.557023e-01 (4 -> 8)
	464	+ Excitation energies: 7 5.168372e-01 1.406397e+01 8.815805e+01 6.824304e-01 (6 -> 12)
	465	+ Excitation energies: 8 5.209699e-01 1.417643e+01 8.745872e+01 -7.053834e-01 (6 -> 11)
	466	+ Excitation energies: 9 5.350979e-01 1.456087e+01 8.514958e+01 -6.433145e-01 (6 -> 9)
	467	+ Excitation energies: 10 5.374209e-01 1.462408e+01 8.478152e+01 6.642274e-01 (6 -> 12)
	468	+ Excitation energies: 11 5.399849e-01 1.469386e+01 8.437894e+01 -6.396351e-01 (6 -> 10)
	469	+ Excitation energies: 12 5.469911e-01 1.488450e+01 8.329818e+01 6.341059e-01 (6 -> 11)
	470	+ Excitation energies: 13 5.732337e-01 1.559861e+01 7.948479e+01 6.338304e-01 (5 -> 11)
	471	+ Excitation energies: 14 5.751313e-01 1.565024e+01 7.922254e+01 8.544869e-01 (4 -> 9)
	472	+ Excitation energies: 15 5.791634e-01 1.575996e+01 7.867099e+01 8.757651e-01 (4 -> 10)
	473	+ Excitation energies: 16 5.850981e-01 1.592146e+01 7.787303e+01 -6.521026e-01 (4 -> 11)
	474	+ Excitation energies: 17 5.856219e-01 1.593571e+01 7.780337e+01 6.614455e-01 (4 -> 12)
	475	+ Excitation energies: 18 6.013091e-01 1.636258e+01 7.577361e+01 7.889690e-01 (6 -> 13)
	476	+ Excitation energies: 19 6.057021e-01 1.648212e+01 7.522405e+01 6.396753e-01 (5 -> 12)
	477	+ Excitation energies: 20 6.148194e-01 1.673022e+01 7.410853e+01 7.671727e-01 (5 -> 13)
	478	+ Excitation energies: 21 6.199444e-01 1.686968e+01 7.349588e+01 9.856634e-01 (3 -> 7)
	479	+ Excitation energies: 22 6.267215e-01 1.705410e+01 7.270113e+01 9.846358e-01 (2 -> 7)
	480	+ Excitation energies: 23 6.535157e-01 1.778321e+01 6.972037e+01 9.482204e-01 (3 -> 8)
	481	+ Excitation energies: 24 6.594426e-01 1.794449e+01 6.909375e+01 9.460839e-01 (2 -> 8)
	482	+ Excitation energies: 25 7.066031e-01 1.922780e+01 6.448226e+01 6.952704e-01 (4 -> 13)
	483	+ Excitation energies: 26 7.241911e-01 1.970640e+01 6.291621e+01 -6.775447e-01 (2 -> 9)
	484	+ Excitation energies: 27 7.282776e-01 1.981760e+01 6.256317e+01 -6.956982e-01 (3 -> 11)
	485	+ Excitation energies: 28 7.371647e-01 2.005943e+01 6.180893e+01 5.801119e-01 (3 -> 9)
	486	+ Excitation energies: 29 7.379316e-01 2.008030e+01 6.174470e+01 7.292444e-01 (3 -> 12)
	487	+ Excitation energies: 30 7.388625e-01 2.010563e+01 6.166690e+01 5.993447e-01 (3 -> 10)
	488	+ Excitation energies: 31 7.404538e-01 2.014893e+01 6.153438e+01 6.686804e-01 (3 -> 11)
	489	+ Excitation energies: 32 7.848377e-01 2.135669e+01 5.805450e+01 6.221355e-01 (2 -> 11)
	490	+ Excitation energies: 33 7.867718e-01 2.140932e+01 5.791178e+01 9.766259e-01 (3 -> 13)
	491	+ Excitation energies: 34 7.954698e-01 2.164601e+01 5.727855e+01 9.387844e-01 (2 -> 13)
	492	+ Excitation energies: 35 8.244787e-01 2.243539e+01 5.526324e+01 5.763941e-01 (4 -> 13)
	493	+ Excitation energies: 36 9.083215e-01 2.471688e+01 5.016215e+01 9.132090e-01 (1 -> 7)
	494	+ Excitation energies: 37 9.616440e-01 2.616788e+01 4.738069e+01 8.902421e-01 (1 -> 8)
	495	+ Excitation energies: 38 1.003960e+00 2.731936e+01 4.538365e+01 9.951747e-01 (1 -> 9)
	496	+ Excitation energies: 39 1.009165e+00 2.746099e+01 4.514957e+01 9.949558e-01 (1 -> 10)
	497	+ Excitation energies: 40 1.014915e+00 2.761747e+01 4.489376e+01 9.864004e-01 (1 -> 11)
	498	+ Excitation energies: 41 1.017038e+00 2.767523e+01 4.480005e+01 9.857869e-01 (1 -> 12)
	499	+ Excitation energies: 42 1.088514e+00 2.962021e+01 4.185831e+01 9.743003e-01 (1 -> 13)
	500	+ Excitation energies: 43 1.352754e+00 3.681060e+01 3.368193e+01 9.746811e-01 (0 -> 7)
	501	+ Excitation energies: 44 1.358791e+00 3.697489e+01 3.353227e+01 9.932472e-01 (0 -> 8)
	502	+ Excitation energies: 45 1.437606e+00 3.911956e+01 3.169392e+01 9.126840e-01 (0 -> 9)
	503	+ Excitation energies: 46 1.445426e+00 3.933235e+01 3.152245e+01 8.983228e-01 (0 -> 10)
	504	+ Excitation energies: 47 1.448136e+00 3.940609e+01 3.146346e+01 8.680721e-01 (0 -> 12)
	505	+ Excitation energies: 48 1.452630e+00 3.952838e+01 3.136613e+01 8.851702e-01 (0 -> 11)
	506	+ Excitation energies: 49 1.552843e+00 4.225536e+01 2.934189e+01 9.840627e-01 (0 -> 13)
507	507
508	508	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
509	509	Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01

		@@ -661,7 +661,7 @@ geometry_end \|
661	661	Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 1.027632e-02
662	662
663	663
664		- Elapsed time(omp) for the CIS = 0.013536[s].
	664	+ Elapsed time(omp) for the CIS = 0.013872[s].
665	665	******** DONE: ZINDO/S-CIS ********
666	666
667	667

		@@ -758,13 +758,13 @@ geometry_end \|
758	758	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02
759	759	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02
760	760
761		- Elapsed time(omp) for the SCF = 0.004112[s].
	761	+ Elapsed time(omp) for the SCF = 0.004214[s].
762	762	******** DONE: ZINDO/S-SCF ********
763	763
764	764
765	765	******** START: ZINDO/S-CIS ********
766	766	----------- START: Calculation of the CIS matrix -----------
767		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007150[s].
	767	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007075[s].
768	768	----------- DONE: Calculation of the CIS matrix -----------
769	769
770	770	====== START: Direct-CIS =====

		@@ -772,56 +772,56 @@ geometry_end \|
772	772	====== DONE: Direct-CIS =====
773	773
774	774
775		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
776		- Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7)
777		- Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7)
778		- Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8)
779		- Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8)
780		- Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7)
781		- Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8)
782		- Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12)
783		- Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11)
784		- Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9)
785		- Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12)
786		- Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10)
787		- Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11)
788		- Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11)
789		- Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9)
790		- Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10)
791		- Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11)
792		- Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12)
793		- Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13)
794		- Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12)
795		- Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13)
796		- Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7)
797		- Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7)
798		- Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8)
799		- Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8)
800		- Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13)
801		- Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9)
802		- Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11)
803		- Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9)
804		- Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12)
805		- Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10)
806		- Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11)
807		- Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11)
808		- Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13)
809		- Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13)
810		- Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13)
811		- Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7)
812		- Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8)
813		- Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9)
814		- Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10)
815		- Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11)
816		- Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12)
817		- Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13)
818		- Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7)
819		- Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8)
820		- Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9)
821		- Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10)
822		- Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12)
823		- Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11)
824		- Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13)
	775	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	776	+ Excitation energies: 1 4.273335e-01 1.162843e+01 1.066225e+02 9.852198e-01 (6 -> 7)
	777	+ Excitation energies: 2 4.351319e-01 1.184064e+01 1.047116e+02 9.850780e-01 (5 -> 7)
	778	+ Excitation energies: 3 4.498897e-01 1.224222e+01 1.012767e+02 9.815612e-01 (6 -> 8)
	779	+ Excitation energies: 4 4.564788e-01 1.242152e+01 9.981485e+01 9.781932e-01 (5 -> 8)
	780	+ Excitation energies: 5 4.983715e-01 1.356149e+01 9.142450e+01 9.919635e-01 (4 -> 7)
	781	+ Excitation energies: 6 5.088372e-01 1.384628e+01 8.954408e+01 9.555656e-01 (4 -> 8)
	782	+ Excitation energies: 7 5.164844e-01 1.405437e+01 8.821827e+01 6.829758e-01 (6 -> 12)
	783	+ Excitation energies: 8 5.205672e-01 1.416547e+01 8.752637e+01 -7.053045e-01 (6 -> 11)
	784	+ Excitation energies: 9 5.347547e-01 1.455153e+01 8.520423e+01 -6.417211e-01 (6 -> 9)
	785	+ Excitation energies: 10 5.370793e-01 1.461479e+01 8.483544e+01 6.648304e-01 (6 -> 12)
	786	+ Excitation energies: 11 5.395974e-01 1.468331e+01 8.443955e+01 -6.380660e-01 (6 -> 10)
	787	+ Excitation energies: 12 5.465965e-01 1.487377e+01 8.335832e+01 6.351011e-01 (6 -> 11)
	788	+ Excitation energies: 13 5.728751e-01 1.558885e+01 7.953454e+01 6.412559e-01 (5 -> 11)
	789	+ Excitation energies: 14 5.748375e-01 1.564225e+01 7.926303e+01 8.587189e-01 (4 -> 9)
	790	+ Excitation energies: 15 5.788609e-01 1.575173e+01 7.871210e+01 8.768924e-01 (4 -> 10)
	791	+ Excitation energies: 16 5.848129e-01 1.591369e+01 7.791101e+01 -6.537273e-01 (4 -> 11)
	792	+ Excitation energies: 17 5.853266e-01 1.592768e+01 7.784262e+01 6.652728e-01 (4 -> 12)
	793	+ Excitation energies: 18 6.010523e-01 1.635560e+01 7.580598e+01 7.896095e-01 (6 -> 13)
	794	+ Excitation energies: 19 6.053981e-01 1.647385e+01 7.526182e+01 6.418661e-01 (5 -> 12)
	795	+ Excitation energies: 20 6.145611e-01 1.672319e+01 7.413967e+01 7.679799e-01 (5 -> 13)
	796	+ Excitation energies: 21 6.194093e-01 1.685512e+01 7.355937e+01 9.856073e-01 (3 -> 7)
	797	+ Excitation energies: 22 6.262143e-01 1.704029e+01 7.276001e+01 9.845307e-01 (2 -> 7)
	798	+ Excitation energies: 23 6.529606e-01 1.776810e+01 6.977965e+01 9.478626e-01 (3 -> 8)
	799	+ Excitation energies: 24 6.589145e-01 1.793012e+01 6.914913e+01 9.457293e-01 (2 -> 8)
	800	+ Excitation energies: 25 7.062318e-01 1.921770e+01 6.451616e+01 6.942930e-01 (4 -> 13)
	801	+ Excitation energies: 26 7.236361e-01 1.969130e+01 6.296446e+01 -6.753766e-01 (2 -> 9)
	802	+ Excitation energies: 27 7.276675e-01 1.980100e+01 6.261563e+01 -6.960133e-01 (3 -> 11)
	803	+ Excitation energies: 28 7.365799e-01 2.004352e+01 6.185800e+01 5.847463e-01 (3 -> 9)
	804	+ Excitation energies: 29 7.373553e-01 2.006462e+01 6.179295e+01 7.343226e-01 (3 -> 12)
	805	+ Excitation energies: 30 7.383063e-01 2.009050e+01 6.171336e+01 5.940895e-01 (3 -> 10)
	806	+ Excitation energies: 31 7.398419e-01 2.013228e+01 6.158526e+01 6.689381e-01 (3 -> 11)
	807	+ Excitation energies: 32 7.842695e-01 2.134123e+01 5.809656e+01 6.271103e-01 (2 -> 11)
	808	+ Excitation energies: 33 7.863333e-01 2.139739e+01 5.794408e+01 9.786656e-01 (3 -> 13)
	809	+ Excitation energies: 34 7.950298e-01 2.163403e+01 5.731026e+01 9.406664e-01 (2 -> 13)
	810	+ Excitation energies: 35 8.240182e-01 2.242286e+01 5.529412e+01 5.769341e-01 (4 -> 13)
	811	+ Excitation energies: 36 9.076065e-01 2.469743e+01 5.020167e+01 9.126997e-01 (1 -> 7)
	812	+ Excitation energies: 37 9.609186e-01 2.614814e+01 4.741646e+01 8.894369e-01 (1 -> 8)
	813	+ Excitation energies: 38 1.003061e+00 2.729491e+01 4.542430e+01 9.951708e-01 (1 -> 9)
	814	+ Excitation energies: 39 1.008249e+00 2.743606e+01 4.519060e+01 9.949410e-01 (1 -> 10)
	815	+ Excitation energies: 40 1.013976e+00 2.759191e+01 4.493534e+01 9.871539e-01 (1 -> 11)
	816	+ Excitation energies: 41 1.016154e+00 2.765118e+01 4.483902e+01 9.865296e-01 (1 -> 12)
	817	+ Excitation energies: 42 1.087764e+00 2.959981e+01 4.188716e+01 9.742502e-01 (1 -> 13)
	818	+ Excitation energies: 43 1.351469e+00 3.677563e+01 3.371396e+01 9.745632e-01 (0 -> 7)
	819	+ Excitation energies: 44 1.357459e+00 3.693862e+01 3.356519e+01 9.931852e-01 (0 -> 8)
	820	+ Excitation energies: 45 1.436260e+00 3.908292e+01 3.172363e+01 9.107538e-01 (0 -> 9)
	821	+ Excitation energies: 46 1.444023e+00 3.929419e+01 3.155307e+01 8.973603e-01 (0 -> 10)
	822	+ Excitation energies: 47 1.446781e+00 3.936924e+01 3.149291e+01 8.737628e-01 (0 -> 12)
	823	+ Excitation energies: 48 1.451215e+00 3.948988e+01 3.139670e+01 8.898234e-01 (0 -> 11)
	824	+ Excitation energies: 49 1.551715e+00 4.222464e+01 2.936323e+01 9.840205e-01 (0 -> 13)
825	825
826	826	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
827	827	Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01

		@@ -979,7 +979,7 @@ geometry_end \|
979	979	Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 1.025799e-02
980	980
981	981
982		- Elapsed time(omp) for the CIS = 0.013436[s].
	982	+ Elapsed time(omp) for the CIS = 0.013703[s].
983	983	******** DONE: ZINDO/S-CIS ********
984	984
985	985

		@@ -1077,13 +1077,13 @@ geometry_end \|
1077	1077	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02
1078	1078	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02
1079	1079
1080		- Elapsed time(omp) for the SCF = 0.004362[s].
	1080	+ Elapsed time(omp) for the SCF = 0.004343[s].
1081	1081	******** DONE: ZINDO/S-SCF ********
1082	1082
1083	1083
1084	1084	******** START: ZINDO/S-CIS ********
1085	1085	----------- START: Calculation of the CIS matrix -----------
1086		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007214[s].
	1086	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007027[s].
1087	1087	----------- DONE: Calculation of the CIS matrix -----------
1088	1088
1089	1089	====== START: Direct-CIS =====

		@@ -1091,56 +1091,56 @@ geometry_end \|
1091	1091	====== DONE: Direct-CIS =====
1092	1092
1093	1093
1094		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1095		- Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7)
1096		- Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7)
1097		- Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8)
1098		- Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8)
1099		- Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7)
1100		- Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8)
1101		- Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12)
1102		- Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11)
1103		- Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9)
1104		- Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12)
1105		- Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10)
1106		- Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11)
1107		- Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11)
1108		- Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9)
1109		- Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10)
1110		- Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11)
1111		- Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12)
1112		- Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13)
1113		- Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12)
1114		- Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13)
1115		- Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7)
1116		- Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7)
1117		- Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8)
1118		- Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8)
1119		- Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13)
1120		- Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9)
1121		- Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11)
1122		- Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9)
1123		- Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12)
1124		- Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12)
1125		- Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11)
1126		- Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11)
1127		- Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13)
1128		- Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13)
1129		- Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13)
1130		- Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7)
1131		- Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8)
1132		- Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9)
1133		- Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10)
1134		- Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11)
1135		- Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12)
1136		- Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13)
1137		- Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7)
1138		- Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8)
1139		- Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9)
1140		- Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10)
1141		- Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12)
1142		- Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11)
1143		- Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13)
	1094	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1095	+ Excitation energies: 1 4.267948e-01 1.161377e+01 1.067571e+02 9.851712e-01 (6 -> 7)
	1096	+ Excitation energies: 2 4.346335e-01 1.182707e+01 1.048317e+02 9.850069e-01 (5 -> 7)
	1097	+ Excitation energies: 3 4.492764e-01 1.222553e+01 1.014150e+02 9.815557e-01 (6 -> 8)
	1098	+ Excitation energies: 4 4.559063e-01 1.240594e+01 9.994018e+01 9.781682e-01 (5 -> 8)
	1099	+ Excitation energies: 5 4.979024e-01 1.354872e+01 9.151063e+01 9.919694e-01 (4 -> 7)
	1100	+ Excitation energies: 6 5.083385e-01 1.383271e+01 8.963192e+01 9.553376e-01 (4 -> 8)
	1101	+ Excitation energies: 7 5.158955e-01 1.403834e+01 8.831897e+01 6.834998e-01 (6 -> 12)
	1102	+ Excitation energies: 8 5.198959e-01 1.414720e+01 8.763939e+01 -7.048546e-01 (6 -> 11)
	1103	+ Excitation energies: 9 5.341821e-01 1.453595e+01 8.529556e+01 -6.390271e-01 (6 -> 9)
	1104	+ Excitation energies: 10 5.365096e-01 1.459929e+01 8.492553e+01 6.655088e-01 (6 -> 12)
	1105	+ Excitation energies: 11 5.389510e-01 1.466572e+01 8.454082e+01 -6.353944e-01 (6 -> 10)
	1106	+ Excitation energies: 12 5.459384e-01 1.485586e+01 8.345880e+01 6.364101e-01 (6 -> 11)
	1107	+ Excitation energies: 13 5.722754e-01 1.557253e+01 7.961789e+01 6.522356e-01 (5 -> 11)
	1108	+ Excitation energies: 14 5.743486e-01 1.562894e+01 7.933050e+01 8.646953e-01 (4 -> 9)
	1109	+ Excitation energies: 15 5.783564e-01 1.573801e+01 7.878076e+01 8.787439e-01 (4 -> 10)
	1110	+ Excitation energies: 16 5.843360e-01 1.590072e+01 7.797459e+01 -6.581709e-01 (4 -> 11)
	1111	+ Excitation energies: 17 5.848342e-01 1.591428e+01 7.790817e+01 6.733211e-01 (4 -> 12)
	1112	+ Excitation energies: 18 6.006240e-01 1.634394e+01 7.586004e+01 7.906372e-01 (6 -> 13)
	1113	+ Excitation energies: 19 6.048903e-01 1.646004e+01 7.532499e+01 6.450263e-01 (5 -> 12)
	1114	+ Excitation energies: 20 6.141303e-01 1.671147e+01 7.419168e+01 7.692918e-01 (5 -> 13)
	1115	+ Excitation energies: 21 6.185167e-01 1.683083e+01 7.366553e+01 9.855109e-01 (3 -> 7)
	1116	+ Excitation energies: 22 6.253679e-01 1.701726e+01 7.285849e+01 9.843477e-01 (2 -> 7)
	1117	+ Excitation energies: 23 6.520357e-01 1.774294e+01 6.987863e+01 9.472539e-01 (3 -> 8)
	1118	+ Excitation energies: 24 6.580343e-01 1.790617e+01 6.924162e+01 9.451257e-01 (2 -> 8)
	1119	+ Excitation energies: 25 7.056114e-01 1.920082e+01 6.457288e+01 6.926559e-01 (4 -> 13)
	1120	+ Excitation energies: 26 7.227109e-01 1.966612e+01 6.304507e+01 -6.717381e-01 (2 -> 9)
	1121	+ Excitation energies: 27 7.266506e-01 1.977333e+01 6.270325e+01 -6.964205e-01 (3 -> 11)
	1122	+ Excitation energies: 28 7.356018e-01 2.001690e+01 6.194025e+01 5.916996e-01 (3 -> 9)
	1123	+ Excitation energies: 29 7.363964e-01 2.003853e+01 6.187341e+01 7.414991e-01 (3 -> 12)
	1124	+ Excitation energies: 30 7.373811e-01 2.006532e+01 6.179079e+01 5.997760e-01 (2 -> 12)
	1125	+ Excitation energies: 31 7.388228e-01 2.010455e+01 6.167021e+01 6.687605e-01 (3 -> 11)
	1126	+ Excitation energies: 32 7.833194e-01 2.131538e+01 5.816703e+01 6.344181e-01 (2 -> 11)
	1127	+ Excitation energies: 33 7.856034e-01 2.137753e+01 5.799792e+01 9.813372e-01 (3 -> 13)
	1128	+ Excitation energies: 34 7.942977e-01 2.161411e+01 5.736308e+01 9.436305e-01 (2 -> 13)
	1129	+ Excitation energies: 35 8.232499e-01 2.240195e+01 5.534572e+01 5.778244e-01 (4 -> 13)
	1130	+ Excitation energies: 36 9.064175e-01 2.466507e+01 5.026752e+01 9.118480e-01 (1 -> 7)
	1131	+ Excitation energies: 37 9.597132e-01 2.611533e+01 4.747602e+01 8.880868e-01 (1 -> 8)
	1132	+ Excitation energies: 38 1.001566e+00 2.725422e+01 4.549211e+01 9.951632e-01 (1 -> 9)
	1133	+ Excitation energies: 39 1.006726e+00 2.739462e+01 4.525897e+01 9.949137e-01 (1 -> 10)
	1134	+ Excitation energies: 40 1.012414e+00 2.754940e+01 4.500469e+01 9.882409e-01 (1 -> 11)
	1135	+ Excitation energies: 41 1.014685e+00 2.761119e+01 4.490396e+01 9.876014e-01 (1 -> 12)
	1136	+ Excitation energies: 42 1.086518e+00 2.956589e+01 4.193522e+01 9.741672e-01 (1 -> 13)
	1137	+ Excitation energies: 43 1.349333e+00 3.671751e+01 3.376733e+01 9.743649e-01 (0 -> 7)
	1138	+ Excitation energies: 44 1.355244e+00 3.687836e+01 3.362005e+01 9.930804e-01 (0 -> 8)
	1139	+ Excitation energies: 45 1.434022e+00 3.902205e+01 3.177312e+01 9.074789e-01 (0 -> 9)
	1140	+ Excitation energies: 46 1.441692e+00 3.923076e+01 3.160408e+01 8.955464e-01 (0 -> 10)
	1141	+ Excitation energies: 47 1.444532e+00 3.930803e+01 3.154195e+01 8.822367e-01 (0 -> 12)
	1142	+ Excitation energies: 48 1.448864e+00 3.942592e+01 3.144764e+01 8.966898e-01 (0 -> 11)
	1143	+ Excitation energies: 49 1.549840e+00 4.217363e+01 2.939875e+01 9.839500e-01 (0 -> 13)
1144	1144
1145	1145	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1146	1146	Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01

		@@ -1298,7 +1298,7 @@ geometry_end \|
1298	1298	Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 1.022704e-02
1299	1299
1300	1300
1301		- Elapsed time(omp) for the CIS = 0.013591[s].
	1301	+ Elapsed time(omp) for the CIS = 0.013717[s].
1302	1302	******** DONE: ZINDO/S-CIS ********
1303	1303
1304	1304

		@@ -1396,13 +1396,13 @@ geometry_end \|
1396	1396	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02
1397	1397	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02
1398	1398
1399		- Elapsed time(omp) for the SCF = 0.004271[s].
	1399	+ Elapsed time(omp) for the SCF = 0.004370[s].
1400	1400	******** DONE: ZINDO/S-SCF ********
1401	1401
1402	1402
1403	1403	******** START: ZINDO/S-CIS ********
1404	1404	----------- START: Calculation of the CIS matrix -----------
1405		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007157[s].
	1405	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007140[s].
1406	1406	----------- DONE: Calculation of the CIS matrix -----------
1407	1407
1408	1408	====== START: Direct-CIS =====

		@@ -1410,56 +1410,56 @@ geometry_end \|
1410	1410	====== DONE: Direct-CIS =====
1411	1411
1412	1412
1413		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1414		- Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7)
1415		- Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7)
1416		- Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8)
1417		- Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8)
1418		- Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7)
1419		- Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8)
1420		- Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12)
1421		- Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11)
1422		- Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9)
1423		- Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12)
1424		- Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10)
1425		- Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11)
1426		- Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11)
1427		- Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9)
1428		- Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10)
1429		- Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11)
1430		- Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12)
1431		- Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13)
1432		- Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12)
1433		- Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13)
1434		- Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7)
1435		- Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7)
1436		- Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8)
1437		- Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8)
1438		- Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13)
1439		- Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9)
1440		- Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11)
1441		- Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9)
1442		- Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12)
1443		- Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12)
1444		- Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11)
1445		- Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11)
1446		- Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13)
1447		- Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13)
1448		- Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13)
1449		- Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7)
1450		- Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8)
1451		- Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9)
1452		- Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10)
1453		- Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11)
1454		- Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12)
1455		- Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13)
1456		- Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7)
1457		- Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8)
1458		- Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9)
1459		- Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10)
1460		- Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12)
1461		- Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11)
1462		- Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13)
	1413	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1414	+ Excitation energies: 1 4.260392e-01 1.159321e+01 1.069464e+02 9.851030e-01 (6 -> 7)
	1415	+ Excitation energies: 2 4.339337e-01 1.180803e+01 1.050007e+02 9.849067e-01 (5 -> 7)
	1416	+ Excitation energies: 3 4.484170e-01 1.220214e+01 1.016094e+02 9.815474e-01 (6 -> 8)
	1417	+ Excitation energies: 4 4.551036e-01 1.238410e+01 1.001165e+02 9.781327e-01 (5 -> 8)
	1418	+ Excitation energies: 5 4.972442e-01 1.353081e+01 9.163176e+01 9.919761e-01 (4 -> 7)
	1419	+ Excitation energies: 6 5.076393e-01 1.381368e+01 8.975539e+01 9.550179e-01 (4 -> 8)
	1420	+ Excitation energies: 7 5.150696e-01 1.401587e+01 8.846059e+01 6.835488e-01 (6 -> 12)
	1421	+ Excitation energies: 8 5.189561e-01 1.412163e+01 8.779810e+01 -7.036664e-01 (6 -> 11)
	1422	+ Excitation energies: 9 5.333794e-01 1.451411e+01 8.542391e+01 -6.351875e-01 (6 -> 9)
	1423	+ Excitation energies: 10 5.357110e-01 1.457756e+01 8.505213e+01 6.658947e-01 (6 -> 12)
	1424	+ Excitation energies: 11 5.380455e-01 1.464108e+01 8.468310e+01 -6.315501e-01 (6 -> 10)
	1425	+ Excitation energies: 12 5.450164e-01 1.483077e+01 8.359998e+01 6.376375e-01 (6 -> 11)
	1426	+ Excitation energies: 13 5.714321e-01 1.554958e+01 7.973539e+01 6.651196e-01 (5 -> 11)
	1427	+ Excitation energies: 14 5.736649e-01 1.561034e+01 7.942504e+01 8.712013e-01 (4 -> 9)
	1428	+ Excitation energies: 15 5.776495e-01 1.571877e+01 7.887717e+01 8.812772e-01 (4 -> 10)
	1429	+ Excitation energies: 16 5.836649e-01 1.588246e+01 7.806425e+01 -6.676326e-01 (4 -> 11)
	1430	+ Excitation energies: 17 5.841445e-01 1.589551e+01 7.800015e+01 6.876769e-01 (4 -> 12)
	1431	+ Excitation energies: 18 6.000235e-01 1.632760e+01 7.593596e+01 7.919938e-01 (6 -> 13)
	1432	+ Excitation energies: 19 6.041774e-01 1.644063e+01 7.541388e+01 6.485733e-01 (5 -> 12)
	1433	+ Excitation energies: 20 6.135264e-01 1.669504e+01 7.426471e+01 7.710598e-01 (5 -> 13)
	1434	+ Excitation energies: 21 6.172666e-01 1.679681e+01 7.381472e+01 9.853694e-01 (3 -> 7)
	1435	+ Excitation energies: 22 6.241820e-01 1.698499e+01 7.299691e+01 9.840740e-01 (2 -> 7)
	1436	+ Excitation energies: 23 6.507421e-01 1.770773e+01 7.001754e+01 9.463757e-01 (3 -> 8)
	1437	+ Excitation energies: 24 6.568026e-01 1.787265e+01 6.937147e+01 9.442543e-01 (2 -> 8)
	1438	+ Excitation energies: 25 7.047397e-01 1.917710e+01 6.465275e+01 6.903446e-01 (4 -> 13)
	1439	+ Excitation energies: 26 7.214154e-01 1.963087e+01 6.315829e+01 -6.665994e-01 (2 -> 9)
	1440	+ Excitation energies: 27 7.252271e-01 1.973459e+01 6.282633e+01 -6.968227e-01 (3 -> 11)
	1441	+ Excitation energies: 28 7.342259e-01 1.997946e+01 6.205632e+01 5.997846e-01 (3 -> 9)
	1442	+ Excitation energies: 29 7.350573e-01 2.000209e+01 6.198614e+01 7.487950e-01 (3 -> 12)
	1443	+ Excitation energies: 30 7.360892e-01 2.003017e+01 6.189923e+01 6.233117e-01 (2 -> 12)
	1444	+ Excitation energies: 31 7.373973e-01 2.006576e+01 6.178943e+01 6.673651e-01 (3 -> 11)
	1445	+ Excitation energies: 32 7.819830e-01 2.127901e+01 5.826643e+01 6.429805e-01 (2 -> 11)
	1446	+ Excitation energies: 33 7.845831e-01 2.134976e+01 5.807334e+01 9.840150e-01 (3 -> 13)
	1447	+ Excitation energies: 34 7.932756e-01 2.158630e+01 5.743699e+01 9.474433e-01 (2 -> 13)
	1448	+ Excitation energies: 35 8.221722e-01 2.237262e+01 5.541827e+01 5.790518e-01 (4 -> 13)
	1449	+ Excitation energies: 36 9.047589e-01 2.461994e+01 5.035967e+01 9.106500e-01 (1 -> 7)
	1450	+ Excitation energies: 37 9.580327e-01 2.606961e+01 4.755929e+01 8.861797e-01 (1 -> 8)
	1451	+ Excitation energies: 38 9.994774e-01 2.719738e+01 4.558718e+01 9.951497e-01 (1 -> 9)
	1452	+ Excitation energies: 39 1.004601e+00 2.733681e+01 4.535467e+01 9.948695e-01 (1 -> 10)
	1453	+ Excitation energies: 40 1.010232e+00 2.749003e+01 4.510188e+01 9.894654e-01 (1 -> 11)
	1454	+ Excitation energies: 41 1.012634e+00 2.755539e+01 4.499490e+01 9.888103e-01 (1 -> 12)
	1455	+ Excitation energies: 42 1.084777e+00 2.951853e+01 4.200249e+01 9.740520e-01 (1 -> 13)
	1456	+ Excitation energies: 43 1.346355e+00 3.663647e+01 3.384201e+01 9.740831e-01 (0 -> 7)
	1457	+ Excitation energies: 44 1.352156e+00 3.679433e+01 3.369682e+01 9.929298e-01 (0 -> 8)
	1458	+ Excitation energies: 45 1.430903e+00 3.893718e+01 3.184237e+01 9.027859e-01 (0 -> 9)
	1459	+ Excitation energies: 46 1.438442e+00 3.914232e+01 3.167549e+01 8.926153e-01 (0 -> 10)
	1460	+ Excitation energies: 47 1.441397e+00 3.922273e+01 3.161055e+01 8.922421e-01 (0 -> 12)
	1461	+ Excitation energies: 48 1.445587e+00 3.933674e+01 3.151893e+01 9.046816e-01 (0 -> 11)
	1462	+ Excitation energies: 49 1.547229e+00 4.210259e+01 2.944836e+01 9.838509e-01 (0 -> 13)
1463	1463
1464	1464	\| i-th eigenstate \| x[a.u.] \| y[a.u.] \| z[a.u.] \| magnitude[a.u.] \| \| x[debye] \| y[debye] \| z[debye] \| magnitude[debye] \|
1465	1465	Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01

		@@ -1617,7 +1617,7 @@ geometry_end \|
1617	1617	Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 1.018309e-02
1618	1618
1619	1619
1620		- Elapsed time(omp) for the CIS = 0.013460[s].
	1620	+ Elapsed time(omp) for the CIS = 0.013806[s].
1621	1621	******** DONE: ZINDO/S-CIS ********
1622	1622
1623	1623

		@@ -1715,13 +1715,13 @@ geometry_end \|
1715	1715	Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02
1716	1716	Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02
1717	1717
1718		- Elapsed time(omp) for the SCF = 0.004360[s].
	1718	+ Elapsed time(omp) for the SCF = 0.004386[s].
1719	1719	******** DONE: ZINDO/S-SCF ********
1720	1720
1721	1721
1722	1722	******** START: ZINDO/S-CIS ********
1723	1723	----------- START: Calculation of the CIS matrix -----------
1724		- Elapsed time(omp) for the calc. of the CIS matrix = 0.007125[s].
	1724	+ Elapsed time(omp) for the calc. of the CIS matrix = 0.007133[s].
1725	1725	----------- DONE: Calculation of the CIS matrix -----------
1726	1726
1727	1727	====== START: Direct-CIS =====

		@@ -1729,56 +1729,56 @@ geometry_end \|
1729	1729	====== DONE: Direct-CIS =====
1730	1730
1731	1731
1732		- \| i-th \| e[a.u.] \| e[eV] \| dominant eigenvector coefficients (occ. -> vir.) \|
1733		- Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7)
1734		- Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7)
1735		- Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8)
1736		- Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8)
1737		- Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7)
1738		- Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8)
1739		- Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12)
1740		- Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11)
1741		- Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9)
1742		- Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12)
1743		- Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10)
1744		- Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11)
1745		- Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11)
1746		- Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9)
1747		- Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10)
1748		- Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11)
1749		- Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12)
1750		- Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13)
1751		- Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12)
1752		- Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13)
1753		- Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7)
1754		- Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7)
1755		- Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8)
1756		- Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8)
1757		- Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13)
1758		- Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9)
1759		- Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11)
1760		- Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9)
1761		- Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12)
1762		- Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12)
1763		- Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11)
1764		- Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11)
1765		- Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13)
1766		- Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13)
1767		- Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13)
1768		- Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7)
1769		- Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8)
1770		- Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9)
1771		- Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10)
1772		- Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11)
1773		- Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12)
1774		- Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13)
1775		- Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7)
1776		- Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8)
1777		- Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9)
1778		- Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10)
1779		- Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12)
1780		- Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11)
1781		- Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13)
	1732	+ \| i-th \| e[a.u.] \| e[eV] \| e[nm] \| dominant eigenvector coefficients (occ. -> vir.) \|
	1733	+ Excitation energies: 1 4.250647e-01 1.156669e+01 1.071916e+02 9.850148e-01 (6 -> 7)
	1734	+ Excitation energies: 2 4.330299e-01 1.178344e+01 1.052199e+02 9.847772e-01 (5 -> 7)
	1735	+ Excitation energies: 3 4.473106e-01 1.217204e+01 1.018607e+02 9.815356e-01 (6 -> 8)
	1736	+ Excitation energies: 4 4.540691e-01 1.235595e+01 1.003446e+02 9.780867e-01 (5 -> 8)
	1737	+ Excitation energies: 5 4.963950e-01 1.350770e+01 9.178851e+01 9.919820e-01 (4 -> 7)
	1738	+ Excitation energies: 6 5.067381e-01 1.378916e+01 8.991501e+01 9.546059e-01 (4 -> 8)
	1739	+ Excitation energies: 7 5.140049e-01 1.398690e+01 8.864382e+01 6.826512e-01 (6 -> 12)
	1740	+ Excitation energies: 8 5.177477e-01 1.408875e+01 8.800301e+01 -7.013659e-01 (6 -> 11)
	1741	+ Excitation energies: 9 5.323458e-01 1.448598e+01 8.558979e+01 -6.301567e-01 (6 -> 9)
	1742	+ Excitation energies: 10 5.346827e-01 1.454957e+01 8.521570e+01 6.656639e-01 (6 -> 12)
	1743	+ Excitation energies: 11 5.368802e-01 1.460937e+01 8.486690e+01 6.264510e-01 (6 -> 10)
	1744	+ Excitation energies: 12 5.438300e-01 1.479849e+01 8.378236e+01 6.384327e-01 (6 -> 11)
	1745	+ Excitation energies: 13 5.703423e-01 1.551993e+01 7.988774e+01 6.783310e-01 (5 -> 11)
	1746	+ Excitation energies: 14 5.727865e-01 1.558644e+01 7.954685e+01 8.771400e-01 (4 -> 9)
	1747	+ Excitation energies: 15 5.767395e-01 1.569401e+01 7.900162e+01 8.844369e-01 (4 -> 10)
	1748	+ Excitation energies: 16 5.827954e-01 1.585880e+01 7.818071e+01 -6.842935e-01 (4 -> 11)
	1749	+ Excitation energies: 17 5.832581e-01 1.587139e+01 7.811869e+01 7.103478e-01 (4 -> 12)
	1750	+ Excitation energies: 18 5.992498e-01 1.630655e+01 7.603400e+01 7.935927e-01 (6 -> 13)
	1751	+ Excitation energies: 19 6.032571e-01 1.641559e+01 7.552893e+01 6.519427e-01 (5 -> 12)
	1752	+ Excitation energies: 20 6.127487e-01 1.667387e+01 7.435897e+01 7.732106e-01 (5 -> 13)
	1753	+ Excitation energies: 21 6.156582e-01 1.675305e+01 7.400756e+01 9.851752e-01 (3 -> 7)
	1754	+ Excitation energies: 22 6.226554e-01 1.694345e+01 7.317589e+01 9.836885e-01 (2 -> 7)
	1755	+ Excitation energies: 23 6.490809e-01 1.766253e+01 7.019674e+01 9.451999e-01 (3 -> 8)
	1756	+ Excitation energies: 24 6.552197e-01 1.782958e+01 6.953906e+01 9.430867e-01 (2 -> 8)
	1757	+ Excitation energies: 25 7.036136e-01 1.914645e+01 6.475622e+01 6.873401e-01 (4 -> 13)
	1758	+ Excitation energies: 26 7.197492e-01 1.958553e+01 6.330449e+01 -6.599491e-01 (2 -> 9)
	1759	+ Excitation energies: 27 7.233971e-01 1.968480e+01 6.298526e+01 -6.971739e-01 (3 -> 11)
	1760	+ Excitation energies: 28 7.324467e-01 1.993105e+01 6.220706e+01 6.076907e-01 (3 -> 9)
	1761	+ Excitation energies: 29 7.333408e-01 1.995538e+01 6.213122e+01 7.537847e-01 (3 -> 12)
	1762	+ Excitation energies: 30 7.344333e-01 1.998511e+01 6.203880e+01 6.476901e-01 (2 -> 12)
	1763	+ Excitation energies: 31 7.355672e-01 2.001596e+01 6.194317e+01 6.638419e-01 (3 -> 11)
	1764	+ Excitation energies: 32 7.802559e-01 2.123201e+01 5.839541e+01 6.518153e-01 (2 -> 11)
	1765	+ Excitation energies: 33 7.832733e-01 2.131412e+01 5.817045e+01 9.863225e-01 (3 -> 13)
	1766	+ Excitation energies: 34 7.919658e-01 2.155066e+01 5.753198e+01 9.518264e-01 (2 -> 13)
	1767	+ Excitation energies: 35 8.207833e-01 2.233483e+01 5.551205e+01 5.805965e-01 (4 -> 13)
	1768	+ Excitation energies: 36 9.026366e-01 2.456219e+01 5.047808e+01 9.091001e-01 (1 -> 7)
	1769	+ Excitation energies: 37 9.558846e-01 2.601115e+01 4.766617e+01 8.836987e-01 (1 -> 8)
	1770	+

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