Revision | 128786aa0e1edcd1cbaa1fb8183bf4d43f393472 (tree) |
---|---|
Time | 2013-12-19 20:06:01 |
Author | Mikiya Fujii <mikiya.fujii@gmai...> |
Commiter | Mikiya Fujii |
Sulfer parameter set in ZINDO/S is changed to be identical with ORCA2.8's set #32319
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1581 1136aad2-a195-0410-b898-f5ea1d11b9d8
@@ -89,25 +89,31 @@ void Satom::SetAtomicParameters(){ | ||
89 | 89 | this->indoG1CoefficientP = 0.0; |
90 | 90 | this->indoF2CoefficientS = 0.0; |
91 | 91 | this->indoF2CoefficientP = 0.0; |
92 | - // ORCA parameter set | |
92 | + | |
93 | + // ORCA parameter 2.8 set | |
93 | 94 | // see "ORCA 2.8"( http://www.thch.uni-bonn.de/tc/orca/ ). |
94 | - //this->zindoBondingParameterS = -15.0*Parameters::GetInstance()->GetEV2AU(); | |
95 | - //this->zindoBondingParameterD = 0.0*Parameters::GetInstance()->GetEV2AU(); | |
96 | - //this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU(); | |
97 | - //this->zindoF0sd = 0.0; | |
98 | - //this->zindoF0dd = 0.0; | |
99 | - //this->zindoG1sp = 3.0756 * Parameters::GetInstance()->GetEV2AU(); | |
100 | - //this->zindoF2pp = 4.5377 * Parameters::GetInstance()->GetEV2AU(); | |
101 | - //this->zindoG2sd = 0.0; | |
102 | - //this->zindoG1pd = 0.0; | |
103 | - //this->zindoF2pd = 0.0; | |
104 | - //this->zindoG3pd = 0.0; | |
105 | - //this->zindoF2dd = 0.0; | |
106 | - //this->zindoF4dd = 0.0; | |
107 | - // end (ORCA parameter set) | |
95 | + this->zindoBondingParameterS = -15.0*Parameters::GetInstance()->GetEV2AU(); | |
96 | + this->zindoBondingParameterD = 0.0*Parameters::GetInstance()->GetEV2AU(); | |
97 | + this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU(); | |
98 | + this->zindoF0sd = 0.0; | |
99 | + this->zindoF0dd = 0.0; | |
100 | + this->zindoG1sp = 3.0756 * Parameters::GetInstance()->GetEV2AU(); | |
101 | + this->zindoF2pp = 4.5377 * Parameters::GetInstance()->GetEV2AU(); | |
102 | + this->zindoG2sd = 0.0; | |
103 | + this->zindoG1pd = 0.0; | |
104 | + this->zindoF2pd = 0.0; | |
105 | + this->zindoG3pd = 0.0; | |
106 | + this->zindoF2dd = 0.0; | |
107 | + this->zindoF4dd = 0.0; | |
108 | + // end (ORCA 2.8 parameter set) | |
109 | + | |
110 | + /* | |
111 | + // Parameter set in [HKLWNZ_1982] | |
112 | + // Take care that F0s are not included in this paper. | |
113 | + // So, these parameters may be used as ones in [GD_1972] | |
108 | 114 | this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU(); |
109 | 115 | this->zindoBondingParameterD = 4.0*Parameters::GetInstance()->GetEV2AU(); |
110 | - this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); | |
116 | + this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972] | |
111 | 117 | this->zindoF0sd = 0.0; |
112 | 118 | this->zindoF0dd = 0.0; |
113 | 119 | this->zindoG1sp = 3.10 * Parameters::GetInstance()->GetEV2AU(); |
@@ -118,14 +124,30 @@ void Satom::SetAtomicParameters(){ | ||
118 | 124 | this->zindoG3pd = 2.57 * Parameters::GetInstance()->GetEV2AU(); |
119 | 125 | this->zindoF2dd = 3.55 * Parameters::GetInstance()->GetEV2AU(); |
120 | 126 | this->zindoF4dd = 2.31 * Parameters::GetInstance()->GetEV2AU(); |
121 | - //this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU(); | |
122 | - //this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU(); | |
123 | - //this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU(); | |
124 | - //this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU(); | |
125 | - //this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU(); | |
126 | - //this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU(); | |
127 | - //this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU(); | |
128 | - //this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU(); | |
127 | + // end(Parameter set in [HKLWNZ_1982]) | |
128 | + */ | |
129 | + | |
130 | + /* | |
131 | + // Parameter set in [BZ_1979] | |
132 | + // Take care that F0s and bondingParameters are not included in this paper. | |
133 | + // So, parameters for those in [HKLWNZ_1982] and [GD_1972] may be used. | |
134 | + // Furthermore, this parameter set are not suitable for spectroscopy. | |
135 | + this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982] | |
136 | + this->zindoBondingParameterD = 4.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982] | |
137 | + this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972] | |
138 | + this->zindoF0sd = 0.0; | |
139 | + this->zindoF0dd = 0.0; | |
140 | + this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU(); | |
141 | + this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU(); | |
142 | + this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU(); | |
143 | + this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU(); | |
144 | + this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU(); | |
145 | + this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU(); | |
146 | + this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU(); | |
147 | + this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU(); | |
148 | + // end(Parameter set in [BZ_1979]) | |
149 | + */ | |
150 | + | |
129 | 151 | this->zindoL = 2; |
130 | 152 | this->zindoM = 4; |
131 | 153 | this->zindoN = 0; |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:12 <<<<< | |
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 = 0.046724[s]. | |
123 | + Elapsed time(omp) for the SCF = 0.034940[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 = 0.030712[s]. | |
129 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.012567[s]. | |
130 | 130 | ----------- DONE: Calculation of the CIS matrix ----------- |
131 | 131 | |
132 | 132 | ====== START: Davidson-CIS ===== |
@@ -249,19 +249,19 @@ 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 = 0.272261[s]. | |
252 | + Elapsed time(omp) for the CIS = 0.124099[s]. | |
253 | 253 | ********** DONE: ZINDO/S-CIS ********** |
254 | 254 | |
255 | 255 | |
256 | 256 | Summary for memory usage: |
257 | - Max Heap: 0.078648[MB]. | |
257 | + Max Heap: 0.116204[MB]. | |
258 | 258 | Current Heap(Leaked): 0.000000[MB]. |
259 | 259 | |
260 | 260 | |
261 | 261 | >>>>> The MolDS finished normally! <<<<< |
262 | - >>>>> CPU time: 0.31[s]. <<<<< | |
262 | + >>>>> CPU time: 0.17[s]. <<<<< | |
263 | 263 | >>>>> Elapsed time: 0[s]. <<<<< |
264 | - >>>>> Elapsed time(OMP): 0.323034[s]. <<<<< | |
264 | + >>>>> Elapsed time(OMP): 0.165742[s]. <<<<< | |
265 | 265 | >>>>> See you. <<<<< |
266 | 266 | |
267 | 267 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:34 <<<<< | |
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 = 0.051986[s]. | |
119 | + Elapsed time(omp) for the SCF = 0.027922[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 = 0.029637[s]. | |
125 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.012498[s]. | |
126 | 126 | ----------- DONE: Calculation of the CIS matrix ----------- |
127 | 127 | |
128 | 128 | ====== START: Direct-CIS ===== |
@@ -1564,19 +1564,19 @@ 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 = 0.213637[s]. | |
1567 | + Elapsed time(omp) for the CIS = 0.093217[s]. | |
1568 | 1568 | ********** DONE: ZINDO/S-CIS ********** |
1569 | 1569 | |
1570 | 1570 | |
1571 | 1571 | Summary for memory usage: |
1572 | - Max Heap: 0.157848[MB]. | |
1572 | + Max Heap: 0.164428[MB]. | |
1573 | 1573 | Current Heap(Leaked): 0.000000[MB]. |
1574 | 1574 | |
1575 | 1575 | |
1576 | 1576 | >>>>> The MolDS finished normally! <<<<< |
1577 | - >>>>> CPU time: 0.26[s]. <<<<< | |
1577 | + >>>>> CPU time: 0.14[s]. <<<<< | |
1578 | 1578 | >>>>> Elapsed time: 0[s]. <<<<< |
1579 | - >>>>> Elapsed time(OMP): 0.2705[s]. <<<<< | |
1579 | + >>>>> Elapsed time(OMP): 0.127784[s]. <<<<< | |
1580 | 1580 | >>>>> See you. <<<<< |
1581 | 1581 | |
1582 | 1582 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/5/23(Thu.) 10:34:52 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:47 <<<<< | |
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 = 0.018571[s]. | |
126 | + Elapsed time(omp) for the SCF = 0.025901[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 = 0.012142[s]. | |
132 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.012465[s]. | |
133 | 133 | ----------- DONE: Calculation of the CIS matrix ----------- |
134 | 134 | |
135 | 135 | ====== START: Direct-CIS ===== |
@@ -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 |
345 | 345 | |
346 | 346 | |
347 | - Elapsed time(omp) for the CIS = 0.024507[s]. | |
347 | + Elapsed time(omp) for the CIS = 0.025786[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 = 0.008297[s]. | |
443 | + Elapsed time(omp) for the SCF = 0.007707[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 = 0.011966[s]. | |
449 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.012815[s]. | |
450 | 450 | ----------- DONE: Calculation of the CIS matrix ----------- |
451 | 451 | |
452 | 452 | ====== START: Direct-CIS ===== |
@@ -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 |
662 | 662 | |
663 | 663 | |
664 | - Elapsed time(omp) for the CIS = 0.040697[s]. | |
664 | + Elapsed time(omp) for the CIS = 0.025521[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 = 0.008263[s]. | |
761 | + Elapsed time(omp) for the SCF = 0.013152[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 = 0.011964[s]. | |
767 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.019316[s]. | |
768 | 768 | ----------- DONE: Calculation of the CIS matrix ----------- |
769 | 769 | |
770 | 770 | ====== START: Direct-CIS ===== |
@@ -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 |
980 | 980 | |
981 | 981 | |
982 | - Elapsed time(omp) for the CIS = 0.023307[s]. | |
982 | + Elapsed time(omp) for the CIS = 0.041726[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 = 0.008635[s]. | |
1080 | + Elapsed time(omp) for the SCF = 0.007562[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 = 0.011982[s]. | |
1086 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.012379[s]. | |
1087 | 1087 | ----------- DONE: Calculation of the CIS matrix ----------- |
1088 | 1088 | |
1089 | 1089 | ====== START: Direct-CIS ===== |
@@ -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 |
1299 | 1299 | |
1300 | 1300 | |
1301 | - Elapsed time(omp) for the CIS = 0.023547[s]. | |
1301 | + Elapsed time(omp) for the CIS = 0.032913[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 = 0.008551[s]. | |
1399 | + Elapsed time(omp) for the SCF = 0.027673[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 = 0.012028[s]. | |
1405 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.014696[s]. | |
1406 | 1406 | ----------- DONE: Calculation of the CIS matrix ----------- |
1407 | 1407 | |
1408 | 1408 | ====== START: Direct-CIS ===== |
@@ -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 |
1618 | 1618 | |
1619 | 1619 | |
1620 | - Elapsed time(omp) for the CIS = 0.023581[s]. | |
1620 | + Elapsed time(omp) for the CIS = 0.034894[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 = 0.008694[s]. | |
1718 | + Elapsed time(omp) for the SCF = 0.021432[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 = 0.011938[s]. | |
1724 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.018793[s]. | |
1725 | 1725 | ----------- DONE: Calculation of the CIS matrix ----------- |
1726 | 1726 | |
1727 | 1727 | ====== START: Direct-CIS ===== |
@@ -1813,7 +1813,7 @@ geometry_end | | ||
1813 | 1813 | Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 |
1814 | 1814 | Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 |
1815 | 1815 | Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 |
1816 | - Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 | |
1816 | + Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 | |
1817 | 1817 | Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 |
1818 | 1818 | Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 |
1819 | 1819 | Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 |
@@ -1936,7 +1936,7 @@ geometry_end | | ||
1936 | 1936 | Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 |
1937 | 1937 | |
1938 | 1938 | |
1939 | - Elapsed time(omp) for the CIS = 0.024025[s]. | |
1939 | + Elapsed time(omp) for the CIS = 0.033918[s]. | |
1940 | 1940 | ********** DONE: ZINDO/S-CIS ********** |
1941 | 1941 | |
1942 | 1942 |
@@ -1979,14 +1979,14 @@ geometry_end | | ||
1979 | 1979 | ========== DONE: MD step 5 |
1980 | 1980 | ********** DONE: Molecular dynamics ********** |
1981 | 1981 | Summary for memory usage: |
1982 | - Max Heap: 0.150012[MB]. | |
1982 | + Max Heap: 0.194652[MB]. | |
1983 | 1983 | Current Heap(Leaked): 0.000000[MB]. |
1984 | 1984 | |
1985 | 1985 | |
1986 | 1986 | >>>>> The MolDS finished normally! <<<<< |
1987 | - >>>>> CPU time: 0.96[s]. <<<<< | |
1987 | + >>>>> CPU time: 0.7[s]. <<<<< | |
1988 | 1988 | >>>>> Elapsed time: 1[s]. <<<<< |
1989 | - >>>>> Elapsed time(OMP): 0.967917[s]. <<<<< | |
1989 | + >>>>> Elapsed time(OMP): 0.697775[s]. <<<<< | |
1990 | 1990 | >>>>> See you. <<<<< |
1991 | 1991 | |
1992 | 1992 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:1 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -113,7 +113,7 @@ geometry_end | | ||
113 | 113 | Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 |
114 | 114 | Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 |
115 | 115 | |
116 | - Elapsed time(omp) for the SCF = 0.051024[s]. | |
116 | + Elapsed time(omp) for the SCF = 0.027612[s]. | |
117 | 117 | ********** DONE: ZINDO/S-SCF ********** |
118 | 118 | |
119 | 119 |
@@ -209,7 +209,7 @@ geometry_end | | ||
209 | 209 | Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 |
210 | 210 | Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 |
211 | 211 | |
212 | - Elapsed time(omp) for the SCF = 0.037771[s]. | |
212 | + Elapsed time(omp) for the SCF = 0.007456[s]. | |
213 | 213 | ********** DONE: ZINDO/S-SCF ********** |
214 | 214 | |
215 | 215 |
@@ -306,7 +306,7 @@ geometry_end | | ||
306 | 306 | Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 |
307 | 307 | Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 |
308 | 308 | |
309 | - Elapsed time(omp) for the SCF = 0.037258[s]. | |
309 | + Elapsed time(omp) for the SCF = 0.007303[s]. | |
310 | 310 | ********** DONE: ZINDO/S-SCF ********** |
311 | 311 | |
312 | 312 |
@@ -404,7 +404,7 @@ geometry_end | | ||
404 | 404 | Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 |
405 | 405 | Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 |
406 | 406 | |
407 | - Elapsed time(omp) for the SCF = 0.039039[s]. | |
407 | + Elapsed time(omp) for the SCF = 0.007595[s]. | |
408 | 408 | ********** DONE: ZINDO/S-SCF ********** |
409 | 409 | |
410 | 410 |
@@ -502,7 +502,7 @@ geometry_end | | ||
502 | 502 | Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 |
503 | 503 | Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 |
504 | 504 | |
505 | - Elapsed time(omp) for the SCF = 0.038447[s]. | |
505 | + Elapsed time(omp) for the SCF = 0.009167[s]. | |
506 | 506 | ********** DONE: ZINDO/S-SCF ********** |
507 | 507 | |
508 | 508 |
@@ -600,7 +600,7 @@ geometry_end | | ||
600 | 600 | Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 |
601 | 601 | Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 |
602 | 602 | |
603 | - Elapsed time(omp) for the SCF = 0.038155[s]. | |
603 | + Elapsed time(omp) for the SCF = 0.007049[s]. | |
604 | 604 | ********** DONE: ZINDO/S-SCF ********** |
605 | 605 | |
606 | 606 |
@@ -643,14 +643,14 @@ geometry_end | | ||
643 | 643 | ========== DONE: MD step 5 |
644 | 644 | ********** DONE: Molecular dynamics ********** |
645 | 645 | Summary for memory usage: |
646 | - Max Heap: 0.035088[MB]. | |
646 | + Max Heap: 0.078800[MB]. | |
647 | 647 | Current Heap(Leaked): 0.000000[MB]. |
648 | 648 | |
649 | 649 | |
650 | 650 | >>>>> The MolDS finished normally! <<<<< |
651 | - >>>>> CPU time: 1.02[s]. <<<<< | |
652 | - >>>>> Elapsed time: 1[s]. <<<<< | |
653 | - >>>>> Elapsed time(OMP): 1.03864[s]. <<<<< | |
651 | + >>>>> CPU time: 0.18[s]. <<<<< | |
652 | + >>>>> Elapsed time: 0[s]. <<<<< | |
653 | + >>>>> Elapsed time(OMP): 0.118245[s]. <<<<< | |
654 | 654 | >>>>> See you. <<<<< |
655 | 655 | |
656 | 656 |
@@ -0,0 +1,746 @@ | ||
1 | + | |
2 | + | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:47:35 <<<<< | |
4 | + | |
5 | + | |
6 | +********** START: Parse input ********** | |
7 | + Total number of atoms: 9 | |
8 | + Total number of valence AOs: 24 | |
9 | + Total number of valence electrons: 26 | |
10 | + | |
11 | + | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | | |
12 | + Atom coordinates: 0 C -1.387649e+00 1.097505e+00 0.000000e+00 -7.343124e-01 5.807744e-01 0.000000e+00 | |
13 | + Atom coordinates: 1 C 1.214931e+00 1.097505e+00 0.000000e+00 6.429136e-01 5.807744e-01 0.000000e+00 | |
14 | + Atom coordinates: 2 C 2.207746e+00 3.615130e+00 0.000000e+00 1.168289e+00 1.913044e+00 0.000000e+00 | |
15 | + Atom coordinates: 3 C 3.058118e-01 5.391573e+00 0.000000e+00 1.618286e-01 2.853097e+00 0.000000e+00 | |
16 | + Atom coordinates: 4 S -2.548877e+00 4.036342e+00 0.000000e+00 -1.348807e+00 2.135940e+00 0.000000e+00 | |
17 | + Atom coordinates: 5 H -2.587011e+00 -5.729246e-01 0.000000e+00 -1.368987e+00 -3.031786e-01 0.000000e+00 | |
18 | + Atom coordinates: 6 H 2.408576e+00 -5.846201e-01 0.000000e+00 1.274564e+00 -3.093676e-01 0.000000e+00 | |
19 | + Atom coordinates: 7 H 4.228258e+00 4.029781e+00 0.000000e+00 2.237498e+00 2.132468e+00 0.000000e+00 | |
20 | + Atom coordinates: 8 H 5.692547e-01 7.431033e+00 0.000000e+00 3.012366e-01 3.932333e+00 0.000000e+00 | |
21 | + | |
22 | + | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | | |
23 | + Center of Mass: -5.819002e-01 3.260673e+00 0.000000e+00 -3.079283e-01 1.725474e+00 0.000000e+00 | |
24 | + | |
25 | + | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | | |
26 | + Center of Core: -5.819904e-01 3.260708e+00 0.000000e+00 -3.079760e-01 1.725492e+00 0.000000e+00 | |
27 | + | |
28 | + SCF conditions: | |
29 | + Max iterations: 50 | |
30 | + RMS density: 1.000000e-06 | |
31 | + Damping threshold: 1.000000e+00 | |
32 | + Damping weight: 0.000000e+00 | |
33 | + DIIS number of error vectors: 5 | |
34 | + DIIS starting error: 1.000000e-01 | |
35 | + DIIS ending error: 2.000000e-08 | |
36 | + van der Waals (vdW) correction: no | |
37 | + | |
38 | + Memory conditions: | |
39 | + Heap limit: 2.560000e+02[MB] | |
40 | + | |
41 | + CIS conditions: | |
42 | + Number of active Occ.: 13 | |
43 | + Number of active Vir.: 11 | |
44 | + Number of excited states: 143 | |
45 | + Number of printed coefficients of CIS-eigenvector: 1 | |
46 | + CIS-Davidson: no | |
47 | + Exciton energies: no | |
48 | + All transition dipole moments: no | |
49 | + | |
50 | +Input terms: | |
51 | +theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 | | |
52 | +damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis | | |
53 | +davidson | no | active_occ | 100 | active_vir | 100 | cis_end | geometry | c | -0.73431238 | | |
54 | +0.58077436 | 0.00000000 | c | 0.64291362 | 0.58077436 | 0.00000000 | c | 1.16828862 | 1.91304436 | 0.00000000 | | |
55 | +c | 0.16182862 | 2.85309736 | 0.00000000 | s | -1.34880738 | 2.13594036 | 0.00000000 | h | -1.36898738 | | |
56 | +-0.30317864 | 0.00000000 | h | 1.27456362 | -0.30936764 | 0.00000000 | h | 2.23749762 | 2.13246836 | 0.00000000 | | |
57 | +h | 0.30123662 | 3.93233336 | 0.00000000 | geometry_end | | |
58 | + | |
59 | +********** DONE: Parse input *********** | |
60 | + | |
61 | + | |
62 | +********** START: ZINDO/S-SCF ********** | |
63 | + | RMS density | DIIS error | DIIS on/off | damping on/off | | |
64 | + SCF iter 0 3.004626e-01 0.000000e+00 | |
65 | + SCF iter 1 1.353306e-01 0.000000e+00 | |
66 | + SCF iter 2 1.707091e-02 8.455656e-01 | |
67 | + SCF iter 3 7.061263e-03 1.209718e-01 | |
68 | + SCF iter 4 4.064244e-03 5.146187e-02 | |
69 | + SCF iter 5 2.418459e-03 3.666873e-02 | |
70 | + SCF iter 6 1.867122e-04 1.997578e-02 on | |
71 | + SCF iter 7 4.040213e-05 1.249467e-03 on | |
72 | + SCF iter 8 8.454221e-06 3.930524e-04 on | |
73 | + SCF iter 9 1.725698e-06 8.809105e-05 on | |
74 | + SCF iter 10 4.580739e-07 1.327447e-05 on | |
75 | + | |
76 | + | |
77 | + | |
78 | + ZINDO/S-SCF met convergence criterion(^^b | |
79 | + | |
80 | + | |
81 | + | i-th | occ/unocc | e[a.u.] | e[eV] | | |
82 | + Energy of MO: 0 occ -1.556669e+00 -4.235945e+01 | |
83 | + Energy of MO: 1 occ -1.117110e+00 -3.039835e+01 | |
84 | + Energy of MO: 2 occ -1.048609e+00 -2.853432e+01 | |
85 | + Energy of MO: 3 occ -8.366288e-01 -2.276601e+01 | |
86 | + Energy of MO: 4 occ -8.078255e-01 -2.198223e+01 | |
87 | + Energy of MO: 5 occ -7.331298e-01 -1.994964e+01 | |
88 | + Energy of MO: 6 occ -5.467601e-01 -1.487822e+01 | |
89 | + Energy of MO: 7 occ -5.242425e-01 -1.426548e+01 | |
90 | + Energy of MO: 8 occ -5.209349e-01 -1.417547e+01 | |
91 | + Energy of MO: 9 occ -5.065336e-01 -1.378359e+01 | |
92 | + Energy of MO: 10 occ -4.703860e-01 -1.279996e+01 | |
93 | + Energy of MO: 11 occ -3.689248e-01 -1.003903e+01 | |
94 | + Energy of MO: 12 occ -3.096430e-01 -8.425883e+00 | |
95 | + Energy of MO: 13 unocc 1.025233e-02 2.789823e-01 | |
96 | + Energy of MO: 14 unocc 7.440056e-02 2.024558e+00 | |
97 | + Energy of MO: 15 unocc 1.008471e-01 2.744212e+00 | |
98 | + Energy of MO: 16 unocc 1.102341e-01 2.999646e+00 | |
99 | + Energy of MO: 17 unocc 1.636559e-01 4.453340e+00 | |
100 | + Energy of MO: 18 unocc 1.886509e-01 5.133493e+00 | |
101 | + Energy of MO: 19 unocc 2.591042e-01 7.050640e+00 | |
102 | + Energy of MO: 20 unocc 3.000645e-01 8.165236e+00 | |
103 | + Energy of MO: 21 unocc 3.353774e-01 9.126157e+00 | |
104 | + Energy of MO: 22 unocc 3.998908e-01 1.088167e+01 | |
105 | + Energy of MO: 23 unocc 4.174956e-01 1.136072e+01 | |
106 | + | |
107 | + | [a.u.] | [eV] | | |
108 | + Electronic energy(SCF): -7.821392e+00 -2.128326e+02 | |
109 | + Note that this electronic energy includes core-repulsions. | |
110 | + | |
111 | + | [a.u.] | [eV] | | |
112 | + Core repulsion energy: 7.679259e+01 2.089650e+03 | |
113 | + | |
114 | + | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
115 | + Total Dipole moment(SCF): -1.387252e+01 5.667919e+00 7.779429e-16 1.498573e+01 -3.526044e+01 1.440642e+01 1.977334e-15 3.808994e+01 | |
116 | + | |
117 | + | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
118 | + Electronic Dipole moment(SCF): -2.769345e+01 1.111816e+01 7.779429e-16 2.984192e+01 -7.038973e+01 2.825956e+01 1.977334e-15 7.585062e+01 | |
119 | + | |
120 | + | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
121 | + Core Dipole moment: 1.382092e+01 -5.450245e+00 0.000000e+00 1.485675e+01 3.512929e+01 -1.385314e+01 0.000000e+00 3.776210e+01 | |
122 | + | |
123 | + | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| | |
124 | + Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.286011e-02 | |
125 | + Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.538215e-02 | |
126 | + Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.536013e-02 | |
127 | + Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.287017e-02 | |
128 | + Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.175987e-02 | |
129 | + Mulliken charge(SCF): 0 5 H 1.000000e+00 5.506814e-02 | |
130 | + Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905022e-02 | |
131 | + Mulliken charge(SCF): 0 7 H 1.000000e+00 3.904193e-02 | |
132 | + Mulliken charge(SCF): 0 8 H 1.000000e+00 5.507213e-02 | |
133 | + | |
134 | + Elapsed time(omp) for the SCF = 0.039263[s]. | |
135 | +********** DONE: ZINDO/S-SCF ********** | |
136 | + | |
137 | + | |
138 | +********** START: ZINDO/S-CIS ********** | |
139 | +----------- START: Calculation of the CIS matrix ----------- | |
140 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.250174[s]. | |
141 | +----------- DONE: Calculation of the CIS matrix ----------- | |
142 | + | |
143 | + ====== START: Direct-CIS ===== | |
144 | + | |
145 | + ====== DONE: Direct-CIS ===== | |
146 | + | |
147 | + | |
148 | + | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | | |
149 | + Excitation energies: 1 1.662550e-01 4.524066e+00 9.761702e-01 (12 -> 13) | |
150 | + Excitation energies: 2 2.020973e-01 5.499391e+00 7.525538e-01 (11 -> 13) | |
151 | + Excitation energies: 3 2.149576e-01 5.849340e+00 9.807296e-01 (12 -> 15) | |
152 | + Excitation energies: 4 2.226741e-01 6.059318e+00 9.699709e-01 (12 -> 16) | |
153 | + Excitation energies: 5 2.361834e-01 6.426928e+00 7.316507e-01 (12 -> 14) | |
154 | + Excitation energies: 6 2.674930e-01 7.278912e+00 8.984210e-01 (12 -> 17) | |
155 | + Excitation energies: 7 2.719829e-01 7.401091e+00 9.777223e-01 (11 -> 14) | |
156 | + Excitation energies: 8 2.787082e-01 7.584096e+00 8.992199e-01 (10 -> 13) | |
157 | + Excitation energies: 9 2.789960e-01 7.591930e+00 9.391113e-01 (11 -> 15) | |
158 | + Excitation energies: 10 2.831879e-01 7.705995e+00 7.995865e-01 (11 -> 16) | |
159 | + Excitation energies: 11 2.964040e-01 8.065628e+00 9.025034e-01 (12 -> 18) | |
160 | + Excitation energies: 12 3.131600e-01 8.521585e+00 9.359249e-01 (8 -> 13) | |
161 | + Excitation energies: 13 3.176665e-01 8.644214e+00 9.367461e-01 (7 -> 13) | |
162 | + Excitation energies: 14 3.290180e-01 8.953108e+00 6.930575e-01 (10 -> 14) | |
163 | + Excitation energies: 15 3.372510e-01 9.177141e+00 8.923514e-01 (11 -> 17) | |
164 | + Excitation energies: 16 3.390185e-01 9.225238e+00 9.634845e-01 (9 -> 13) | |
165 | + Excitation energies: 17 3.504631e-01 9.536663e+00 9.561963e-01 (12 -> 19) | |
166 | + Excitation energies: 18 3.642885e-01 9.912875e+00 8.972432e-01 (11 -> 18) | |
167 | + Excitation energies: 19 3.675366e-01 1.000126e+01 -7.423316e-01 (6 -> 13) | |
168 | + Excitation energies: 20 3.783790e-01 1.029630e+01 8.723732e-01 (8 -> 14) | |
169 | + Excitation energies: 21 3.813378e-01 1.037681e+01 8.863664e-01 (12 -> 20) | |
170 | + Excitation energies: 22 3.907799e-01 1.063375e+01 9.342293e-01 (10 -> 15) | |
171 | + Excitation energies: 23 3.917246e-01 1.065946e+01 7.787210e-01 (7 -> 14) | |
172 | + Excitation energies: 24 3.938848e-01 1.071824e+01 9.485594e-01 (10 -> 16) | |
173 | + Excitation energies: 25 4.028245e-01 1.096150e+01 9.573110e-01 (9 -> 14) | |
174 | + Excitation energies: 26 4.145459e-01 1.128046e+01 7.917069e-01 (9 -> 16) | |
175 | + Excitation energies: 27 4.229448e-01 1.150901e+01 9.070648e-01 (9 -> 15) | |
176 | + Excitation energies: 28 4.314049e-01 1.173922e+01 9.097763e-01 (12 -> 21) | |
177 | + Excitation energies: 29 4.343416e-01 1.181913e+01 7.980356e-01 (7 -> 15) | |
178 | + Excitation energies: 30 4.343447e-01 1.181922e+01 9.391666e-01 (6 -> 14) | |
179 | + Excitation energies: 31 4.483872e-01 1.220133e+01 8.283763e-01 (11 -> 19) | |
180 | + Excitation energies: 32 4.513532e-01 1.228204e+01 8.046627e-01 (8 -> 15) | |
181 | + Excitation energies: 33 4.559991e-01 1.240847e+01 7.871017e-01 (7 -> 16) | |
182 | + Excitation energies: 34 4.603828e-01 1.252775e+01 6.225587e-01 (10 -> 17) | |
183 | + Excitation energies: 35 4.636797e-01 1.261747e+01 7.684124e-01 (12 -> 22) | |
184 | + Excitation energies: 36 4.666119e-01 1.269726e+01 6.674521e-01 (6 -> 16) | |
185 | + Excitation energies: 37 4.695467e-01 1.277712e+01 7.035433e-01 (11 -> 20) | |
186 | + Excitation energies: 38 4.706431e-01 1.280695e+01 6.620811e-01 (6 -> 16) | |
187 | + Excitation energies: 39 4.805673e-01 1.307701e+01 9.243644e-01 (6 -> 15) | |
188 | + Excitation energies: 40 4.899243e-01 1.333163e+01 7.104254e-01 (10 -> 18) | |
189 | + Excitation energies: 41 4.910315e-01 1.336175e+01 6.949177e-01 (9 -> 17) | |
190 | + Excitation energies: 42 4.965908e-01 1.351303e+01 8.590700e-01 (12 -> 23) | |
191 | + Excitation energies: 43 5.035361e-01 1.370202e+01 7.277809e-01 (8 -> 17) | |
192 | + Excitation energies: 44 5.052444e-01 1.374851e+01 8.503554e-01 (7 -> 17) | |
193 | + Excitation energies: 45 5.175345e-01 1.408294e+01 7.318315e-01 (11 -> 21) | |
194 | + Excitation energies: 46 5.282389e-01 1.437423e+01 6.653101e-01 (10 -> 19) | |
195 | + Excitation energies: 47 5.302817e-01 1.442981e+01 8.530508e-01 (9 -> 18) | |
196 | + Excitation energies: 48 5.330385e-01 1.450483e+01 8.883513e-01 (8 -> 18) | |
197 | + Excitation energies: 49 5.332433e-01 1.451040e+01 8.583446e-01 (7 -> 18) | |
198 | + Excitation energies: 50 5.476956e-01 1.490368e+01 9.785429e-01 (5 -> 13) | |
199 | + Excitation energies: 51 5.613218e-01 1.527447e+01 7.463291e-01 (6 -> 17) | |
200 | + Excitation energies: 52 5.686267e-01 1.547324e+01 -7.151032e-01 (6 -> 18) | |
201 | + Excitation energies: 53 5.725498e-01 1.558000e+01 9.209406e-01 (9 -> 19) | |
202 | + Excitation energies: 54 5.782309e-01 1.573459e+01 8.954044e-01 (11 -> 22) | |
203 | + Excitation energies: 55 5.794951e-01 1.576899e+01 9.001513e-01 (11 -> 23) | |
204 | + Excitation energies: 56 5.797254e-01 1.577526e+01 6.441356e-01 (6 -> 18) | |
205 | + Excitation energies: 57 5.991402e-01 1.630357e+01 7.814877e-01 (8 -> 19) | |
206 | + Excitation energies: 58 6.010494e-01 1.635552e+01 8.462384e-01 (7 -> 19) | |
207 | + Excitation energies: 59 6.071688e-01 1.652204e+01 9.840089e-01 (5 -> 14) | |
208 | + Excitation energies: 60 6.119048e-01 1.665091e+01 9.390556e-01 (9 -> 20) | |
209 | + Excitation energies: 61 6.208553e-01 1.689447e+01 9.891837e-01 (4 -> 13) | |
210 | + Excitation energies: 62 6.230115e-01 1.695314e+01 8.231096e-01 (6 -> 19) | |
211 | + Excitation energies: 63 6.309467e-01 1.716907e+01 8.274179e-01 (10 -> 21) | |
212 | + Excitation energies: 64 6.392725e-01 1.739563e+01 8.848593e-01 (8 -> 20) | |
213 | + Excitation energies: 65 6.444792e-01 1.753731e+01 9.880436e-01 (3 -> 13) | |
214 | + Excitation energies: 66 6.483659e-01 1.764307e+01 8.623637e-01 (7 -> 20) | |
215 | + Excitation energies: 67 6.518126e-01 1.773687e+01 9.182706e-01 (5 -> 15) | |
216 | + Excitation energies: 68 6.540488e-01 1.779772e+01 8.266712e-01 (5 -> 16) | |
217 | + Excitation energies: 69 6.639836e-01 1.806806e+01 7.902110e-01 (7 -> 21) | |
218 | + Excitation energies: 70 6.640174e-01 1.806898e+01 9.501566e-01 (9 -> 21) | |
219 | + Excitation energies: 71 6.740052e-01 1.834076e+01 -6.421252e-01 (6 -> 20) | |
220 | + Excitation energies: 72 6.748141e-01 1.836277e+01 7.208641e-01 (8 -> 21) | |
221 | + Excitation energies: 73 6.825821e-01 1.857415e+01 9.886936e-01 (4 -> 14) | |
222 | + Excitation energies: 74 6.930903e-01 1.886010e+01 5.899147e-01 (10 -> 22) | |
223 | + Excitation energies: 75 6.966363e-01 1.895659e+01 8.296698e-01 (10 -> 23) | |
224 | + Excitation energies: 76 7.103238e-01 1.932905e+01 9.864038e-01 (3 -> 14) | |
225 | + Excitation energies: 77 7.123812e-01 1.938503e+01 8.854306e-01 (6 -> 21) | |
226 | + Excitation energies: 78 7.166796e-01 1.950200e+01 9.772134e-01 (9 -> 22) | |
227 | + Excitation energies: 79 7.244690e-01 1.971396e+01 -7.080785e-01 (5 -> 17) | |
228 | + Excitation energies: 80 7.263591e-01 1.976539e+01 7.270926e-01 (7 -> 22) | |
229 | + Excitation energies: 81 7.351782e-01 2.000538e+01 9.692122e-01 (9 -> 23) | |
230 | + Excitation energies: 82 7.394891e-01 2.012268e+01 8.021156e-01 (4 -> 15) | |
231 | + Excitation energies: 83 7.396255e-01 2.012640e+01 8.138912e-01 (8 -> 22) | |
232 | + Excitation energies: 84 7.480790e-01 2.035643e+01 7.517744e-01 (4 -> 16) | |
233 | + Excitation energies: 85 7.526145e-01 2.047985e+01 6.791270e-01 (8 -> 23) | |
234 | + Excitation energies: 86 7.590155e-01 2.065403e+01 6.317376e-01 (6 -> 22) | |
235 | + Excitation energies: 87 7.613209e-01 2.071676e+01 7.760257e-01 (5 -> 18) | |
236 | + Excitation energies: 88 7.641583e-01 2.079397e+01 7.774577e-01 (3 -> 15) | |
237 | + Excitation energies: 89 7.757177e-01 2.110852e+01 6.286992e-01 (6 -> 23) | |
238 | + Excitation energies: 90 7.839829e-01 2.133343e+01 6.527525e-01 (6 -> 23) | |
239 | + Excitation energies: 91 7.898719e-01 2.149368e+01 7.050011e-01 (7 -> 23) | |
240 | + Excitation energies: 92 8.007459e-01 2.178958e+01 -6.618286e-01 (5 -> 19) | |
241 | + Excitation energies: 93 8.202026e-01 2.231903e+01 6.699586e-01 (5 -> 19) | |
242 | + Excitation energies: 94 8.211114e-01 2.234376e+01 9.348650e-01 (3 -> 17) | |
243 | + Excitation energies: 95 8.340413e-01 2.269560e+01 8.477296e-01 (4 -> 18) | |
244 | + Excitation energies: 96 8.487856e-01 2.309682e+01 8.978730e-01 (5 -> 20) | |
245 | + Excitation energies: 97 8.593363e-01 2.338392e+01 9.479389e-01 (3 -> 18) | |
246 | + Excitation energies: 98 8.652527e-01 2.354491e+01 9.937310e-01 (2 -> 13) | |
247 | + Excitation energies: 99 8.850063e-01 2.408244e+01 8.816321e-01 (4 -> 19) | |
248 | + Excitation energies: 100 8.921879e-01 2.427786e+01 8.226575e-01 (5 -> 21) | |
249 | + Excitation energies: 101 9.242974e-01 2.515161e+01 6.973847e-01 (4 -> 20) | |
250 | + Excitation energies: 102 9.252398e-01 2.517726e+01 9.825828e-01 (2 -> 14) | |
251 | + Excitation energies: 103 9.333934e-01 2.539913e+01 -6.074752e-01 (4 -> 20) | |
252 | + Excitation energies: 104 9.352376e-01 2.544931e+01 9.803641e-01 (1 -> 13) | |
253 | + Excitation energies: 105 9.534613e-01 2.594521e+01 7.369318e-01 (5 -> 23) | |
254 | + Excitation energies: 106 9.611281e-01 2.615384e+01 8.309017e-01 (4 -> 21) | |
255 | + Excitation energies: 107 9.709386e-01 2.642079e+01 7.898861e-01 (5 -> 22) | |
256 | + Excitation energies: 108 9.714200e-01 2.643390e+01 8.694168e-01 (2 -> 15) | |
257 | + Excitation energies: 109 9.780616e-01 2.661462e+01 6.054594e-01 (3 -> 20) | |
258 | + Excitation energies: 110 9.903934e-01 2.695019e+01 8.338875e-01 (3 -> 21) | |
259 | + Excitation energies: 111 9.943721e-01 2.705846e+01 9.948314e-01 (1 -> 14) | |
260 | + Excitation energies: 112 1.005321e+00 2.735639e+01 7.992783e-01 (2 -> 16) | |
261 | + Excitation energies: 113 1.023598e+00 2.785375e+01 7.317892e-01 (4 -> 23) | |
262 | + Excitation energies: 114 1.028835e+00 2.799625e+01 -8.167353e-01 (4 -> 22) | |
263 | + Excitation energies: 115 1.039892e+00 2.829713e+01 8.000012e-01 (2 -> 17) | |
264 | + Excitation energies: 116 1.042537e+00 2.836910e+01 9.587152e-01 (3 -> 22) | |
265 | + Excitation energies: 117 1.062781e+00 2.891998e+01 7.856733e-01 (2 -> 18) | |
266 | + Excitation energies: 118 1.083466e+00 2.948284e+01 -6.873459e-01 (3 -> 23) | |
267 | + Excitation energies: 119 1.087609e+00 2.959559e+01 -5.917252e-01 (1 -> 15) | |
268 | + Excitation energies: 120 1.094233e+00 2.977583e+01 5.373035e-01 (3 -> 23) | |
269 | + Excitation energies: 121 1.101797e+00 2.998166e+01 9.381476e-01 (1 -> 17) | |
270 | + Excitation energies: 122 1.140623e+00 3.103817e+01 9.331337e-01 (1 -> 18) | |
271 | + Excitation energies: 123 1.150417e+00 3.130469e+01 9.155122e-01 (2 -> 19) | |
272 | + Excitation energies: 124 1.178871e+00 3.207897e+01 9.660059e-01 (2 -> 20) | |
273 | + Excitation energies: 125 1.196427e+00 3.255670e+01 9.019413e-01 (2 -> 21) | |
274 | + Excitation energies: 126 1.201204e+00 3.268669e+01 9.004365e-01 (1 -> 19) | |
275 | + Excitation energies: 127 1.240537e+00 3.375699e+01 9.676217e-01 (1 -> 20) | |
276 | + Excitation energies: 128 1.263476e+00 3.438122e+01 9.160866e-01 (2 -> 22) | |
277 | + Excitation energies: 129 1.273181e+00 3.464531e+01 8.993691e-01 (1 -> 21) | |
278 | + Excitation energies: 130 1.286413e+00 3.500537e+01 9.835191e-01 (2 -> 23) | |
279 | + Excitation energies: 131 1.340890e+00 3.648777e+01 9.763334e-01 (1 -> 22) | |
280 | + Excitation energies: 132 1.363492e+00 3.710281e+01 9.728521e-01 (1 -> 23) | |
281 | + Excitation energies: 133 1.369984e+00 3.727947e+01 9.986401e-01 (0 -> 13) | |
282 | + Excitation energies: 134 1.430250e+00 3.891940e+01 9.987627e-01 (0 -> 14) | |
283 | + Excitation energies: 135 1.498653e+00 4.078075e+01 9.726280e-01 (0 -> 15) | |
284 | + Excitation energies: 136 1.509470e+00 4.107510e+01 9.799260e-01 (0 -> 16) | |
285 | + Excitation energies: 137 1.540223e+00 4.191194e+01 9.917581e-01 (0 -> 17) | |
286 | + Excitation energies: 138 1.559914e+00 4.244776e+01 9.960310e-01 (0 -> 18) | |
287 | + Excitation energies: 139 1.645226e+00 4.476924e+01 9.917262e-01 (0 -> 19) | |
288 | + Excitation energies: 140 1.674140e+00 4.555603e+01 9.815706e-01 (0 -> 20) | |
289 | + Excitation energies: 141 1.725396e+00 4.695080e+01 9.778017e-01 (0 -> 21) | |
290 | + Excitation energies: 142 1.793693e+00 4.880927e+01 9.900439e-01 (0 -> 23) | |
291 | + Excitation energies: 143 1.794694e+00 4.883650e+01 9.940787e-01 (0 -> 22) | |
292 | + | |
293 | + | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
294 | + Total dipole moment: 0 -1.387252e+01 5.667919e+00 7.779429e-16 1.498573e+01 -3.526044e+01 1.440642e+01 1.977334e-15 3.808994e+01 | |
295 | + Total dipole moment: 1 -1.408218e+01 5.328029e+00 7.771265e-16 1.505642e+01 -3.579334e+01 1.354250e+01 1.975259e-15 3.826960e+01 | |
296 | + Total dipole moment: 2 -1.364640e+01 5.096432e+00 1.001875e-15 1.456701e+01 -3.468569e+01 1.295384e+01 2.546512e-15 3.702566e+01 | |
297 | + Total dipole moment: 3 -1.444547e+01 5.770632e+00 9.024489e-16 1.555544e+01 -3.671673e+01 1.466749e+01 2.293797e-15 3.953800e+01 | |
298 | + Total dipole moment: 4 -1.468562e+01 5.869759e+00 8.445433e-16 1.581523e+01 -3.732713e+01 1.491944e+01 2.146615e-15 4.019831e+01 | |
299 | + Total dipole moment: 5 -1.368903e+01 5.129155e+00 9.164464e-16 1.461840e+01 -3.479404e+01 1.303701e+01 2.329375e-15 3.715628e+01 | |
300 | + Total dipole moment: 6 -1.427963e+01 5.648628e+00 9.153804e-16 1.535626e+01 -3.629520e+01 1.435738e+01 2.326665e-15 3.903174e+01 | |
301 | + Total dipole moment: 7 -1.323709e+01 4.899620e+00 1.132752e-15 1.411478e+01 -3.364534e+01 1.245359e+01 2.879169e-15 3.587619e+01 | |
302 | + Total dipole moment: 8 -1.317675e+01 5.274286e+00 6.023516e-16 1.419313e+01 -3.349197e+01 1.340590e+01 1.531025e-15 3.607534e+01 | |
303 | + Total dipole moment: 9 -1.412271e+01 5.670397e+00 1.309363e-15 1.521855e+01 -3.589635e+01 1.441272e+01 3.328070e-15 3.868171e+01 | |
304 | + Total dipole moment: 10 -1.414886e+01 5.663708e+00 1.090385e-15 1.524034e+01 -3.596283e+01 1.439571e+01 2.771484e-15 3.873708e+01 | |
305 | + Total dipole moment: 11 -1.382715e+01 5.468677e+00 9.033895e-16 1.486932e+01 -3.514513e+01 1.389999e+01 2.296188e-15 3.779404e+01 | |
306 | + Total dipole moment: 12 -1.495402e+01 5.935920e+00 8.431129e-16 1.608906e+01 -3.800935e+01 1.508761e+01 2.142980e-15 4.089433e+01 | |
307 | + Total dipole moment: 13 -1.463525e+01 5.865914e+00 8.623846e-16 1.576704e+01 -3.719911e+01 1.490967e+01 2.191963e-15 4.007583e+01 | |
308 | + Total dipole moment: 14 -1.299421e+01 5.151674e+00 5.459417e-16 1.397817e+01 -3.302799e+01 1.309425e+01 1.387646e-15 3.552896e+01 | |
309 | + Total dipole moment: 15 -1.393527e+01 5.513976e+00 1.247168e-15 1.498652e+01 -3.541993e+01 1.401513e+01 3.169984e-15 3.809194e+01 | |
310 | + Total dipole moment: 16 -1.324194e+01 4.601796e+00 9.669278e-16 1.401876e+01 -3.365766e+01 1.169660e+01 2.457686e-15 3.563213e+01 | |
311 | + Total dipole moment: 17 -1.466306e+01 5.842096e+00 8.310535e-16 1.578403e+01 -3.726980e+01 1.484913e+01 2.112328e-15 4.011900e+01 | |
312 | + Total dipole moment: 18 -1.356441e+01 5.379680e+00 1.228229e-15 1.459226e+01 -3.447729e+01 1.367378e+01 3.121848e-15 3.708983e+01 | |
313 | + Total dipole moment: 19 -1.334587e+01 5.325329e+00 6.470220e-16 1.436912e+01 -3.392183e+01 1.353564e+01 1.644566e-15 3.652266e+01 | |
314 | + Total dipole moment: 20 -1.441877e+01 5.633733e+00 7.595831e-16 1.548031e+01 -3.664886e+01 1.431952e+01 1.930668e-15 3.934702e+01 | |
315 | + Total dipole moment: 21 -1.461801e+01 5.919932e+00 9.011483e-16 1.577124e+01 -3.715529e+01 1.504697e+01 2.290491e-15 4.008649e+01 | |
316 | + Total dipole moment: 22 -1.340299e+01 5.678572e+00 6.005738e-16 1.455632e+01 -3.406701e+01 1.443349e+01 1.526507e-15 3.699848e+01 | |
317 | + Total dipole moment: 23 -1.372858e+01 5.397264e+00 6.714806e-16 1.475142e+01 -3.489459e+01 1.371848e+01 1.706734e-15 3.749438e+01 | |
318 | + Total dipole moment: 24 -1.367998e+01 5.789546e+00 5.418118e-16 1.485465e+01 -3.477104e+01 1.471556e+01 1.377149e-15 3.775676e+01 | |
319 | + Total dipole moment: 25 -1.272992e+01 4.281973e+00 8.682213e-16 1.343079e+01 -3.235624e+01 1.088369e+01 2.206799e-15 3.413768e+01 | |
320 | + Total dipole moment: 26 -1.399855e+01 5.329627e+00 1.042083e-15 1.497880e+01 -3.558077e+01 1.354656e+01 2.648711e-15 3.807231e+01 | |
321 | + Total dipole moment: 27 -1.360497e+01 5.048475e+00 1.104694e-15 1.451145e+01 -3.458039e+01 1.283195e+01 2.807853e-15 3.688444e+01 | |
322 | + Total dipole moment: 28 -1.406954e+01 5.644447e+00 8.756275e-16 1.515954e+01 -3.576121e+01 1.434676e+01 2.225624e-15 3.853172e+01 | |
323 | + Total dipole moment: 29 -1.463223e+01 6.183104e+00 8.714552e-16 1.588499e+01 -3.719143e+01 1.571589e+01 2.215019e-15 4.037563e+01 | |
324 | + Total dipole moment: 30 -1.301332e+01 5.133648e+00 6.087842e-16 1.398931e+01 -3.307657e+01 1.304843e+01 1.547375e-15 3.555729e+01 | |
325 | + Total dipole moment: 31 -1.428278e+01 5.628594e+00 1.198340e-15 1.535184e+01 -3.630321e+01 1.430646e+01 3.045878e-15 3.902048e+01 | |
326 | + Total dipole moment: 32 -1.526521e+01 6.398020e+00 9.353208e-16 1.655178e+01 -3.880030e+01 1.626215e+01 2.377349e-15 4.207042e+01 | |
327 | + Total dipole moment: 33 -1.520259e+01 6.432228e+00 9.133271e-16 1.650735e+01 -3.864115e+01 1.634910e+01 2.321447e-15 4.195749e+01 | |
328 | + Total dipole moment: 34 -1.445727e+01 6.088651e+00 7.800990e-16 1.568707e+01 -3.674672e+01 1.547581e+01 1.982814e-15 3.987257e+01 | |
329 | + Total dipole moment: 35 -1.408720e+01 5.907567e+00 9.947015e-16 1.527575e+01 -3.580611e+01 1.501554e+01 2.528280e-15 3.882710e+01 | |
330 | + Total dipole moment: 36 -1.429917e+01 6.038429e+00 7.373307e-16 1.552188e+01 -3.634486e+01 1.534816e+01 1.874108e-15 3.945270e+01 | |
331 | + Total dipole moment: 37 -1.397628e+01 5.461692e+00 1.188477e-15 1.500555e+01 -3.552418e+01 1.388224e+01 3.020809e-15 3.814031e+01 | |
332 | + Total dipole moment: 38 -1.453227e+01 6.120328e+00 7.887238e-16 1.576849e+01 -3.693735e+01 1.555632e+01 2.004736e-15 4.007950e+01 | |
333 | + Total dipole moment: 39 -1.389059e+01 5.942567e+00 8.053653e-16 1.510836e+01 -3.530637e+01 1.510450e+01 2.047035e-15 3.840164e+01 | |
334 | + Total dipole moment: 40 -1.381112e+01 5.787721e+00 7.135980e-16 1.497481e+01 -3.510438e+01 1.471092e+01 1.813786e-15 3.806217e+01 | |
335 | + Total dipole moment: 41 -1.389489e+01 5.385861e+00 1.152638e-15 1.490220e+01 -3.531729e+01 1.368949e+01 2.929715e-15 3.787761e+01 | |
336 | + Total dipole moment: 42 -1.392777e+01 5.748611e+00 8.818159e-16 1.506749e+01 -3.540086e+01 1.461151e+01 2.241353e-15 3.829775e+01 | |
337 | + Total dipole moment: 43 -1.421879e+01 5.937397e+00 7.587904e-16 1.540866e+01 -3.614057e+01 1.509136e+01 1.928653e-15 3.916491e+01 | |
338 | + Total dipole moment: 44 -1.481610e+01 6.217599e+00 9.174494e-16 1.606783e+01 -3.765877e+01 1.580356e+01 2.331924e-15 4.084036e+01 | |
339 | + Total dipole moment: 45 -1.391229e+01 5.711662e+00 1.133426e-15 1.503911e+01 -3.536153e+01 1.451760e+01 2.880881e-15 3.822562e+01 | |
340 | + Total dipole moment: 46 -1.386435e+01 5.863358e+00 6.740852e-16 1.505321e+01 -3.523967e+01 1.490317e+01 1.713354e-15 3.826145e+01 | |
341 | + Total dipole moment: 47 -1.319349e+01 4.987819e+00 1.018019e-15 1.410484e+01 -3.353450e+01 1.267777e+01 2.587548e-15 3.585093e+01 | |
342 | + Total dipole moment: 48 -1.477682e+01 6.157383e+00 9.034052e-16 1.600836e+01 -3.755893e+01 1.565051e+01 2.296227e-15 4.068921e+01 | |
343 | + Total dipole moment: 49 -1.430642e+01 6.016478e+00 8.683553e-16 1.552004e+01 -3.636330e+01 1.529237e+01 2.207139e-15 3.944802e+01 | |
344 | + Total dipole moment: 50 -1.452082e+01 5.642291e+00 5.766327e-16 1.557850e+01 -3.690826e+01 1.434128e+01 1.465654e-15 3.959661e+01 | |
345 | + Total dipole moment: 51 -1.379153e+01 5.833073e+00 6.974752e-16 1.497434e+01 -3.505457e+01 1.482620e+01 1.772805e-15 3.806099e+01 | |
346 | + Total dipole moment: 52 -1.364106e+01 5.829778e+00 6.888555e-16 1.483459e+01 -3.467213e+01 1.481782e+01 1.750896e-15 3.770576e+01 | |
347 | + Total dipole moment: 53 -1.387964e+01 5.185724e+00 1.023173e-15 1.481675e+01 -3.527852e+01 1.318080e+01 2.600647e-15 3.766042e+01 | |
348 | + Total dipole moment: 54 -1.396795e+01 5.976761e+00 1.224452e-15 1.519293e+01 -3.550299e+01 1.519142e+01 3.112247e-15 3.861660e+01 | |
349 | + Total dipole moment: 55 -1.386898e+01 5.861632e+00 1.241724e-15 1.505680e+01 -3.525143e+01 1.489879e+01 3.156148e-15 3.827058e+01 | |
350 | + Total dipole moment: 56 -1.389373e+01 5.927291e+00 7.059895e-16 1.510525e+01 -3.531435e+01 1.506567e+01 1.794447e-15 3.839372e+01 | |
351 | + Total dipole moment: 57 -1.508891e+01 6.371994e+00 7.918412e-16 1.637918e+01 -3.835220e+01 1.619600e+01 2.012660e-15 4.163174e+01 | |
352 | + Total dipole moment: 58 -1.519042e+01 6.432596e+00 8.671294e-16 1.649628e+01 -3.861020e+01 1.635003e+01 2.204024e-15 4.192936e+01 | |
353 | + Total dipole moment: 59 -1.400692e+01 5.310210e+00 4.743378e-16 1.497972e+01 -3.560205e+01 1.349721e+01 1.205647e-15 3.807467e+01 | |
354 | + Total dipole moment: 60 -1.385940e+01 5.261526e+00 1.033232e-15 1.482453e+01 -3.522708e+01 1.337347e+01 2.626215e-15 3.768019e+01 | |
355 | + Total dipole moment: 61 -1.455152e+01 5.612249e+00 6.068851e-16 1.559628e+01 -3.698627e+01 1.426492e+01 1.542548e-15 3.964180e+01 | |
356 | + Total dipole moment: 62 -1.413673e+01 6.050311e+00 7.475489e-16 1.537705e+01 -3.593200e+01 1.537836e+01 1.900080e-15 3.908456e+01 | |
357 | + Total dipole moment: 63 -1.340393e+01 5.729424e+00 5.971588e-16 1.457709e+01 -3.406939e+01 1.456275e+01 1.517826e-15 3.705128e+01 | |
358 | + Total dipole moment: 64 -1.569000e+01 6.680501e+00 9.004309e-16 1.705301e+01 -3.988001e+01 1.698014e+01 2.288668e-15 4.334444e+01 | |
359 | + Total dipole moment: 65 -1.436278e+01 5.538031e+00 7.126461e-16 1.539348e+01 -3.650656e+01 1.407627e+01 1.811366e-15 3.912634e+01 | |
360 | + Total dipole moment: 66 -1.523524e+01 6.526078e+00 8.753035e-16 1.657414e+01 -3.872413e+01 1.658764e+01 2.224800e-15 4.212728e+01 | |
361 | + Total dipole moment: 67 -1.495879e+01 6.182770e+00 7.111377e-16 1.618616e+01 -3.802145e+01 1.571504e+01 1.807532e-15 4.114114e+01 | |
362 | + Total dipole moment: 68 -1.501057e+01 6.257069e+00 6.687146e-16 1.626248e+01 -3.815308e+01 1.590389e+01 1.699703e-15 4.133511e+01 | |
363 | + Total dipole moment: 69 -1.442103e+01 6.113502e+00 8.173238e-16 1.566337e+01 -3.665461e+01 1.553898e+01 2.077430e-15 3.981231e+01 | |
364 | + Total dipole moment: 70 -1.325625e+01 4.925656e+00 1.038007e-15 1.414179e+01 -3.369403e+01 1.251977e+01 2.638350e-15 3.594485e+01 | |
365 | + Total dipole moment: 71 -1.402767e+01 6.136438e+00 6.820874e-16 1.531115e+01 -3.565479e+01 1.559727e+01 1.733694e-15 3.891708e+01 | |
366 | + Total dipole moment: 72 -1.479473e+01 6.303709e+00 7.940945e-16 1.608169e+01 -3.760446e+01 1.602243e+01 2.018387e-15 4.087559e+01 | |
367 | + Total dipole moment: 73 -1.403488e+01 5.278117e+00 5.047865e-16 1.499454e+01 -3.567311e+01 1.341564e+01 1.283040e-15 3.811233e+01 | |
368 | + Total dipole moment: 74 -1.402998e+01 6.209873e+00 6.800619e-16 1.534285e+01 -3.566067e+01 1.578393e+01 1.728545e-15 3.899763e+01 | |
369 | + Total dipole moment: 75 -1.352676e+01 5.955148e+00 5.578026e-16 1.477961e+01 -3.438160e+01 1.513648e+01 1.417793e-15 3.756604e+01 | |
370 | + Total dipole moment: 76 -1.384357e+01 5.204224e+00 6.117784e-16 1.478947e+01 -3.518684e+01 1.322782e+01 1.554986e-15 3.759108e+01 | |
371 | + Total dipole moment: 77 -1.355970e+01 5.884893e+00 7.298709e-16 1.478166e+01 -3.446533e+01 1.495791e+01 1.855147e-15 3.757124e+01 | |
372 | + Total dipole moment: 78 -1.344743e+01 5.423814e+00 1.025777e-15 1.450004e+01 -3.417997e+01 1.378596e+01 2.607265e-15 3.685544e+01 | |
373 | + Total dipole moment: 79 -1.458744e+01 6.051825e+00 6.415863e-16 1.579298e+01 -3.707759e+01 1.538221e+01 1.630750e-15 4.014175e+01 | |
374 | + Total dipole moment: 80 -1.471519e+01 6.524974e+00 8.312447e-16 1.609696e+01 -3.740229e+01 1.658483e+01 2.112814e-15 4.091440e+01 | |
375 | + Total dipole moment: 81 -1.331320e+01 5.258259e+00 1.034391e-15 1.431400e+01 -3.383878e+01 1.336516e+01 2.629161e-15 3.638256e+01 | |
376 | + Total dipole moment: 82 -1.480208e+01 6.062327e+00 7.086608e-16 1.599542e+01 -3.762315e+01 1.540890e+01 1.801237e-15 4.065631e+01 | |
377 | + Total dipole moment: 83 -1.511702e+01 6.754618e+00 8.833788e-16 1.655745e+01 -3.842365e+01 1.716853e+01 2.245325e-15 4.208486e+01 | |
378 | + Total dipole moment: 84 -1.475083e+01 6.209189e+00 6.749288e-16 1.600441e+01 -3.749288e+01 1.578219e+01 1.715498e-15 4.067916e+01 | |
379 | + Total dipole moment: 85 -1.500352e+01 6.460302e+00 8.385853e-16 1.633527e+01 -3.813514e+01 1.642045e+01 2.131472e-15 4.152012e+01 | |
380 | + Total dipole moment: 86 -1.435416e+01 6.257925e+00 7.655596e-16 1.565898e+01 -3.648464e+01 1.590606e+01 1.945859e-15 3.980115e+01 | |
381 | + Total dipole moment: 87 -1.444300e+01 6.050863e+00 6.890288e-16 1.565928e+01 -3.671044e+01 1.537976e+01 1.751337e-15 3.980193e+01 | |
382 | + Total dipole moment: 88 -1.459935e+01 6.158377e+00 7.956418e-16 1.584508e+01 -3.710786e+01 1.565304e+01 2.022320e-15 4.027420e+01 | |
383 | + Total dipole moment: 89 -1.441266e+01 6.195698e+00 7.547113e-16 1.568794e+01 -3.663334e+01 1.574790e+01 1.918285e-15 3.987478e+01 | |
384 | + Total dipole moment: 90 -1.435056e+01 6.205833e+00 7.569482e-16 1.563493e+01 -3.647550e+01 1.577366e+01 1.923971e-15 3.974004e+01 | |
385 | + Total dipole moment: 91 -1.460036e+01 6.462409e+00 8.373304e-16 1.596663e+01 -3.711042e+01 1.642581e+01 2.128282e-15 4.058313e+01 | |
386 | + Total dipole moment: 92 -1.491075e+01 6.119958e+00 6.553061e-16 1.611783e+01 -3.789936e+01 1.555538e+01 1.665622e-15 4.096745e+01 | |
387 | + Total dipole moment: 93 -1.498308e+01 6.137861e+00 6.605250e-16 1.619154e+01 -3.808320e+01 1.560089e+01 1.678887e-15 4.115480e+01 | |
388 | + Total dipole moment: 94 -1.462499e+01 5.924438e+00 7.715835e-16 1.577940e+01 -3.717303e+01 1.505842e+01 1.961170e-15 4.010724e+01 | |
389 | + Total dipole moment: 95 -1.446119e+01 5.896672e+00 6.600899e-16 1.561719e+01 -3.675669e+01 1.498785e+01 1.677782e-15 3.969496e+01 | |
390 | + Total dipole moment: 96 -1.511934e+01 6.321208e+00 6.280624e-16 1.638756e+01 -3.842953e+01 1.606691e+01 1.596376e-15 4.165302e+01 | |
391 | + Total dipole moment: 97 -1.416431e+01 5.760836e+00 7.544371e-16 1.529101e+01 -3.600210e+01 1.464259e+01 1.917588e-15 3.886588e+01 | |
392 | + Total dipole moment: 98 -1.574147e+01 6.053081e+00 7.124959e-16 1.686516e+01 -4.001083e+01 1.538540e+01 1.810984e-15 4.286696e+01 | |
393 | + Total dipole moment: 99 -1.513440e+01 6.181358e+00 6.483559e-16 1.634806e+01 -3.846781e+01 1.571145e+01 1.647957e-15 4.155264e+01 | |
394 | + Total dipole moment: 100 -1.473113e+01 6.083585e+00 6.396750e-16 1.593789e+01 -3.744281e+01 1.546293e+01 1.625892e-15 4.051007e+01 | |
395 | + Total dipole moment: 101 -1.513916e+01 6.239884e+00 6.973688e-16 1.637469e+01 -3.847993e+01 1.586021e+01 1.772535e-15 4.162032e+01 | |
396 | + Total dipole moment: 102 -1.520368e+01 5.711856e+00 6.109085e-16 1.624122e+01 -3.864392e+01 1.451809e+01 1.552775e-15 4.128108e+01 | |
397 | + Total dipole moment: 103 -1.520003e+01 6.317762e+00 6.906387e-16 1.646071e+01 -3.863463e+01 1.605815e+01 1.755429e-15 4.183896e+01 | |
398 | + Total dipole moment: 104 -1.496691e+01 5.722029e+00 6.651006e-16 1.602342e+01 -3.804209e+01 1.454395e+01 1.690517e-15 4.072747e+01 | |
399 | + Total dipole moment: 105 -1.487287e+01 6.340718e+00 6.769012e-16 1.616809e+01 -3.780307e+01 1.611650e+01 1.720512e-15 4.109518e+01 | |
400 | + Total dipole moment: 106 -1.490222e+01 6.145851e+00 6.651034e-16 1.611979e+01 -3.787767e+01 1.562120e+01 1.690525e-15 4.097243e+01 | |
401 | + Total dipole moment: 107 -1.493444e+01 6.427000e+00 6.535045e-16 1.625865e+01 -3.795957e+01 1.633581e+01 1.661043e-15 4.132539e+01 | |
402 | + Total dipole moment: 108 -1.580945e+01 6.467030e+00 8.016892e-16 1.708101e+01 -4.018361e+01 1.643755e+01 2.037691e-15 4.341562e+01 | |
403 | + Total dipole moment: 109 -1.491398e+01 6.277865e+00 7.029364e-16 1.618142e+01 -3.790755e+01 1.595675e+01 1.786686e-15 4.112907e+01 | |
404 | + Total dipole moment: 110 -1.467104e+01 6.054820e+00 7.530306e-16 1.587136e+01 -3.729007e+01 1.538982e+01 1.914013e-15 4.034099e+01 | |
405 | + Total dipole moment: 111 -1.442924e+01 5.381075e+00 5.628516e-16 1.539997e+01 -3.667548e+01 1.367733e+01 1.430626e-15 3.914282e+01 | |
406 | + Total dipole moment: 112 -1.586159e+01 6.485047e+00 7.262568e-16 1.713610e+01 -4.031615e+01 1.648335e+01 1.845961e-15 4.355563e+01 | |
407 | + Total dipole moment: 113 -1.499920e+01 6.311356e+00 7.037876e-16 1.627296e+01 -3.812418e+01 1.604187e+01 1.788850e-15 4.136175e+01 | |
408 | + Total dipole moment: 114 -1.508265e+01 6.470298e+00 6.761069e-16 1.641192e+01 -3.833629e+01 1.644586e+01 1.718493e-15 4.171496e+01 | |
409 | + Total dipole moment: 115 -1.565115e+01 6.388409e+00 7.599462e-16 1.690474e+01 -3.978125e+01 1.623772e+01 1.931591e-15 4.296757e+01 | |
410 | + Total dipole moment: 116 -1.468223e+01 6.447342e+00 7.524262e-16 1.603546e+01 -3.731852e+01 1.638751e+01 1.912477e-15 4.075809e+01 | |
411 | + Total dipole moment: 117 -1.528550e+01 6.255965e+00 7.329271e-16 1.651616e+01 -3.885186e+01 1.590108e+01 1.862915e-15 4.197989e+01 | |
412 | + Total dipole moment: 118 -1.503271e+01 6.327081e+00 7.347257e-16 1.630995e+01 -3.820935e+01 1.608184e+01 1.867487e-15 4.145576e+01 | |
413 | + Total dipole moment: 119 -1.531463e+01 6.273513e+00 7.452225e-16 1.654977e+01 -3.892591e+01 1.594568e+01 1.894167e-15 4.206532e+01 | |
414 | + Total dipole moment: 120 -1.513883e+01 6.268325e+00 7.421774e-16 1.638524e+01 -3.847907e+01 1.593250e+01 1.886427e-15 4.164712e+01 | |
415 | + Total dipole moment: 121 -1.531341e+01 6.134101e+00 7.386489e-16 1.649629e+01 -3.892281e+01 1.559133e+01 1.877459e-15 4.192940e+01 | |
416 | + Total dipole moment: 122 -1.477127e+01 5.942381e+00 7.141551e-16 1.592175e+01 -3.754482e+01 1.510403e+01 1.815202e-15 4.046907e+01 | |
417 | + Total dipole moment: 123 -1.623993e+01 6.583492e+00 7.529195e-16 1.752363e+01 -4.127778e+01 1.673357e+01 1.913731e-15 4.454063e+01 | |
418 | + Total dipole moment: 124 -1.638826e+01 6.767081e+00 7.528970e-16 1.773044e+01 -4.165480e+01 1.720021e+01 1.913674e-15 4.506628e+01 | |
419 | + Total dipole moment: 125 -1.577009e+01 6.409866e+00 7.517220e-16 1.702299e+01 -4.008358e+01 1.629226e+01 1.910687e-15 4.326813e+01 | |
420 | + Total dipole moment: 126 -1.567578e+01 6.341814e+00 7.168783e-16 1.691002e+01 -3.984387e+01 1.611929e+01 1.822123e-15 4.298099e+01 | |
421 | + Total dipole moment: 127 -1.565269e+01 6.448975e+00 7.088246e-16 1.692915e+01 -3.978519e+01 1.639166e+01 1.801653e-15 4.302961e+01 | |
422 | + Total dipole moment: 128 -1.589524e+01 6.854446e+00 7.488805e-16 1.731018e+01 -4.040169e+01 1.742227e+01 1.903465e-15 4.399809e+01 | |
423 | + Total dipole moment: 129 -1.516326e+01 6.226550e+00 7.189656e-16 1.639190e+01 -3.854118e+01 1.582632e+01 1.827429e-15 4.166407e+01 | |
424 | + Total dipole moment: 130 -1.586724e+01 6.783267e+00 7.564424e-16 1.725637e+01 -4.033052e+01 1.724135e+01 1.922685e-15 4.386131e+01 | |
425 | + Total dipole moment: 131 -1.525810e+01 6.633138e+00 7.129488e-16 1.663755e+01 -3.878223e+01 1.685976e+01 1.812135e-15 4.228845e+01 | |
426 | + Total dipole moment: 132 -1.510944e+01 6.453631e+00 7.107684e-16 1.642999e+01 -3.840436e+01 1.640350e+01 1.806593e-15 4.176087e+01 | |
427 | + Total dipole moment: 133 -1.560633e+01 6.033161e+00 7.813710e-16 1.673191e+01 -3.966735e+01 1.533477e+01 1.986048e-15 4.252827e+01 | |
428 | + Total dipole moment: 134 -1.506385e+01 5.685521e+00 6.764677e-16 1.610108e+01 -3.828850e+01 1.445116e+01 1.719410e-15 4.092487e+01 | |
429 | + Total dipole moment: 135 -1.595441e+01 6.514375e+00 8.880065e-16 1.723312e+01 -4.055208e+01 1.655789e+01 2.257088e-15 4.380223e+01 | |
430 | + Total dipole moment: 136 -1.623204e+01 6.623487e+00 8.186704e-16 1.753139e+01 -4.125774e+01 1.683523e+01 2.080853e-15 4.456037e+01 | |
431 | + Total dipole moment: 137 -1.584371e+01 6.385430e+00 8.513398e-16 1.708207e+01 -4.027071e+01 1.623015e+01 2.163890e-15 4.341829e+01 | |
432 | + Total dipole moment: 138 -1.532976e+01 6.193182e+00 8.221854e-16 1.653352e+01 -3.896438e+01 1.574150e+01 2.089787e-15 4.202401e+01 | |
433 | + Total dipole moment: 139 -1.628288e+01 6.624821e+00 8.217319e-16 1.757898e+01 -4.138697e+01 1.683862e+01 2.088635e-15 4.468132e+01 | |
434 | + Total dipole moment: 140 -1.629494e+01 6.760023e+00 8.221000e-16 1.764152e+01 -4.141762e+01 1.718227e+01 2.089570e-15 4.484027e+01 | |
435 | + Total dipole moment: 141 -1.565486e+01 6.403924e+00 8.281631e-16 1.691405e+01 -3.979070e+01 1.627715e+01 2.104981e-15 4.299123e+01 | |
436 | + Total dipole moment: 142 -1.574201e+01 6.767197e+00 8.223575e-16 1.713493e+01 -4.001221e+01 1.720050e+01 2.090225e-15 4.355266e+01 | |
437 | + Total dipole moment: 143 -1.587256e+01 6.944399e+00 8.220354e-16 1.732521e+01 -4.034404e+01 1.765091e+01 2.089406e-15 4.403630e+01 | |
438 | + | |
439 | + | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
440 | + Electronic dipole moment: 0 -2.769345e+01 1.111816e+01 7.779429e-16 2.984192e+01 -7.038973e+01 2.825956e+01 1.977334e-15 7.585062e+01 | |
441 | + Electronic dipole moment: 1 -2.790310e+01 1.077827e+01 7.771265e-16 2.991244e+01 -7.092262e+01 2.739565e+01 1.975259e-15 7.602986e+01 | |
442 | + Electronic dipole moment: 2 -2.746732e+01 1.054668e+01 1.001875e-15 2.942254e+01 -6.981498e+01 2.680698e+01 2.546512e-15 7.478466e+01 | |
443 | + Electronic dipole moment: 3 -2.826639e+01 1.122088e+01 9.024489e-16 3.041212e+01 -7.184602e+01 2.852063e+01 2.293797e-15 7.729991e+01 | |
444 | + Electronic dipole moment: 4 -2.850654e+01 1.132000e+01 8.445433e-16 3.067190e+01 -7.245641e+01 2.877258e+01 2.146615e-15 7.796020e+01 | |
445 | + Electronic dipole moment: 5 -2.750995e+01 1.057940e+01 9.164464e-16 2.947407e+01 -6.992333e+01 2.689016e+01 2.329375e-15 7.491564e+01 | |
446 | + Electronic dipole moment: 6 -2.810055e+01 1.109887e+01 9.153804e-16 3.021301e+01 -7.142449e+01 2.821053e+01 2.326665e-15 7.679383e+01 | |
447 | + Electronic dipole moment: 7 -2.705801e+01 1.034986e+01 1.132752e-15 2.896991e+01 -6.877463e+01 2.630674e+01 2.879169e-15 7.363419e+01 | |
448 | + Electronic dipole moment: 8 -2.699767e+01 1.072453e+01 6.023516e-16 2.904978e+01 -6.862126e+01 2.725904e+01 1.531025e-15 7.383720e+01 | |
449 | + Electronic dipole moment: 9 -2.794363e+01 1.112064e+01 1.309363e-15 3.007516e+01 -7.102564e+01 2.826586e+01 3.328070e-15 7.644345e+01 | |
450 | + Electronic dipole moment: 10 -2.796979e+01 1.111395e+01 1.090385e-15 3.009699e+01 -7.109212e+01 2.824885e+01 2.771484e-15 7.649893e+01 | |
451 | + Electronic dipole moment: 11 -2.764808e+01 1.091892e+01 9.033895e-16 2.972606e+01 -7.027441e+01 2.775314e+01 2.296188e-15 7.555613e+01 | |
452 | + Electronic dipole moment: 12 -2.877495e+01 1.138616e+01 8.431129e-16 3.094580e+01 -7.313863e+01 2.894075e+01 2.142980e-15 7.865638e+01 | |
453 | + Electronic dipole moment: 13 -2.845617e+01 1.131616e+01 8.623846e-16 3.062367e+01 -7.232839e+01 2.876281e+01 2.191963e-15 7.783763e+01 | |
454 | + Electronic dipole moment: 14 -2.681513e+01 1.060192e+01 5.459417e-16 2.883491e+01 -6.815727e+01 2.694739e+01 1.387646e-15 7.329104e+01 | |
455 | + Electronic dipole moment: 15 -2.775619e+01 1.096422e+01 1.247168e-15 2.984326e+01 -7.054922e+01 2.786827e+01 3.169984e-15 7.585402e+01 | |
456 | + Electronic dipole moment: 16 -2.706286e+01 1.005204e+01 9.669278e-16 2.886940e+01 -6.878695e+01 2.554974e+01 2.457686e-15 7.337870e+01 | |
457 | + Electronic dipole moment: 17 -2.848399e+01 1.129234e+01 8.310535e-16 3.064073e+01 -7.239908e+01 2.870227e+01 2.112328e-15 7.788099e+01 | |
458 | + Electronic dipole moment: 18 -2.738533e+01 1.082992e+01 1.228229e-15 2.944900e+01 -6.960658e+01 2.752693e+01 3.121848e-15 7.485190e+01 | |
459 | + Electronic dipole moment: 19 -2.716680e+01 1.077557e+01 6.470220e-16 2.922581e+01 -6.905112e+01 2.738878e+01 1.644566e-15 7.428461e+01 | |
460 | + Electronic dipole moment: 20 -2.823969e+01 1.108398e+01 7.595831e-16 3.033702e+01 -7.177815e+01 2.817267e+01 1.930668e-15 7.710903e+01 | |
461 | + Electronic dipole moment: 21 -2.843893e+01 1.137018e+01 9.011483e-16 3.062767e+01 -7.228458e+01 2.890011e+01 2.290491e-15 7.784778e+01 | |
462 | + Electronic dipole moment: 22 -2.722391e+01 1.112882e+01 6.005738e-16 2.941075e+01 -6.919630e+01 2.828664e+01 1.526507e-15 7.475468e+01 | |
463 | + Electronic dipole moment: 23 -2.754951e+01 1.084751e+01 6.714806e-16 2.960817e+01 -7.002387e+01 2.757162e+01 1.706734e-15 7.525648e+01 | |
464 | + Electronic dipole moment: 24 -2.750090e+01 1.123979e+01 5.418118e-16 2.970913e+01 -6.990032e+01 2.856870e+01 1.377149e-15 7.551309e+01 | |
465 | + Electronic dipole moment: 25 -2.655084e+01 9.732218e+00 8.682213e-16 2.827832e+01 -6.748553e+01 2.473683e+01 2.206799e-15 7.187633e+01 | |
466 | + Electronic dipole moment: 26 -2.781947e+01 1.077987e+01 1.042083e-15 2.983502e+01 -7.071006e+01 2.739971e+01 2.648711e-15 7.583308e+01 | |
467 | + Electronic dipole moment: 27 -2.742589e+01 1.049872e+01 1.104694e-15 2.936669e+01 -6.970968e+01 2.668509e+01 2.807853e-15 7.464270e+01 | |
468 | + Electronic dipole moment: 28 -2.789046e+01 1.109469e+01 8.756275e-16 3.001616e+01 -7.089050e+01 2.819990e+01 2.225624e-15 7.629349e+01 | |
469 | + Electronic dipole moment: 29 -2.845315e+01 1.163335e+01 8.714552e-16 3.073950e+01 -7.232071e+01 2.956903e+01 2.215019e-15 7.813202e+01 | |
470 | + Electronic dipole moment: 30 -2.683424e+01 1.058389e+01 6.087842e-16 2.884606e+01 -6.820585e+01 2.690158e+01 1.547375e-15 7.331939e+01 | |
471 | + Electronic dipole moment: 31 -2.810370e+01 1.107884e+01 1.198340e-15 3.020859e+01 -7.143250e+01 2.815961e+01 3.045878e-15 7.678258e+01 | |
472 | + Electronic dipole moment: 32 -2.908613e+01 1.184826e+01 9.353208e-16 3.140676e+01 -7.392959e+01 3.011529e+01 2.377349e-15 7.982803e+01 | |
473 | + Electronic dipole moment: 33 -2.902352e+01 1.188247e+01 9.133271e-16 3.136172e+01 -7.377044e+01 3.020224e+01 2.321447e-15 7.971357e+01 | |
474 | + Electronic dipole moment: 34 -2.827819e+01 1.153890e+01 7.800990e-16 3.054181e+01 -7.187601e+01 2.932895e+01 1.982814e-15 7.762955e+01 | |
475 | + Electronic dipole moment: 35 -2.790813e+01 1.135781e+01 9.947015e-16 3.013077e+01 -7.093539e+01 2.886868e+01 2.528280e-15 7.658480e+01 | |
476 | + Electronic dipole moment: 36 -2.812009e+01 1.148867e+01 7.373307e-16 3.037646e+01 -7.147415e+01 2.920130e+01 1.874108e-15 7.720926e+01 | |
477 | + Electronic dipole moment: 37 -2.779720e+01 1.091194e+01 1.188477e-15 2.986227e+01 -7.065346e+01 2.773538e+01 3.020809e-15 7.590233e+01 | |
478 | + Electronic dipole moment: 38 -2.835319e+01 1.157057e+01 7.887238e-16 3.062322e+01 -7.206663e+01 2.940947e+01 2.004736e-15 7.783647e+01 | |
479 | + Electronic dipole moment: 39 -2.771152e+01 1.139281e+01 8.053653e-16 2.996205e+01 -7.043566e+01 2.895764e+01 2.047035e-15 7.615594e+01 | |
480 | + Electronic dipole moment: 40 -2.763205e+01 1.123797e+01 7.135980e-16 2.982988e+01 -7.023367e+01 2.856406e+01 1.813786e-15 7.582001e+01 | |
481 | + Electronic dipole moment: 41 -2.771581e+01 1.083611e+01 1.152638e-15 2.975882e+01 -7.044658e+01 2.754264e+01 2.929715e-15 7.563939e+01 | |
482 | + Electronic dipole moment: 42 -2.774869e+01 1.119886e+01 8.818159e-16 2.992330e+01 -7.053015e+01 2.846466e+01 2.241353e-15 7.605747e+01 | |
483 | + Electronic dipole moment: 43 -2.803971e+01 1.138764e+01 7.587904e-16 3.026390e+01 -7.126986e+01 2.894450e+01 1.928653e-15 7.692319e+01 | |
484 | + Electronic dipole moment: 44 -2.863702e+01 1.166784e+01 9.174494e-16 3.092276e+01 -7.278805e+01 2.965671e+01 2.331924e-15 7.859784e+01 | |
485 | + Electronic dipole moment: 45 -2.773321e+01 1.116191e+01 1.133426e-15 2.989514e+01 -7.049081e+01 2.837074e+01 2.880881e-15 7.598588e+01 | |
486 | + Electronic dipole moment: 46 -2.768527e+01 1.131360e+01 6.740852e-16 2.990772e+01 -7.036895e+01 2.875631e+01 1.713354e-15 7.601786e+01 | |
487 | + Electronic dipole moment: 47 -2.701441e+01 1.043806e+01 1.018019e-15 2.896086e+01 -6.866379e+01 2.653092e+01 2.587548e-15 7.361118e+01 | |
488 | + Electronic dipole moment: 48 -2.859774e+01 1.160763e+01 9.034052e-16 3.086370e+01 -7.268822e+01 2.950365e+01 2.296227e-15 7.844770e+01 | |
489 | + Electronic dipole moment: 49 -2.812734e+01 1.146672e+01 8.683553e-16 3.037488e+01 -7.149259e+01 2.914551e+01 2.207139e-15 7.720525e+01 | |
490 | + Electronic dipole moment: 50 -2.834175e+01 1.109254e+01 5.766327e-16 3.043516e+01 -7.203755e+01 2.819442e+01 1.465654e-15 7.735847e+01 | |
491 | + Electronic dipole moment: 51 -2.761245e+01 1.128332e+01 6.974752e-16 2.982885e+01 -7.018386e+01 2.867934e+01 1.772805e-15 7.581740e+01 | |
492 | + Electronic dipole moment: 52 -2.746199e+01 1.128002e+01 6.888555e-16 2.968837e+01 -6.980142e+01 2.867096e+01 1.750896e-15 7.546034e+01 | |
493 | + Electronic dipole moment: 53 -2.770056e+01 1.063597e+01 1.023173e-15 2.967229e+01 -7.040781e+01 2.703394e+01 2.600647e-15 7.541945e+01 | |
494 | + Electronic dipole moment: 54 -2.778887e+01 1.142701e+01 1.224452e-15 3.004659e+01 -7.063228e+01 2.904456e+01 3.112247e-15 7.637084e+01 | |
495 | + Electronic dipole moment: 55 -2.768990e+01 1.131188e+01 1.241724e-15 2.991135e+01 -7.038072e+01 2.875193e+01 3.156148e-15 7.602709e+01 | |
496 | + Electronic dipole moment: 56 -2.771465e+01 1.137754e+01 7.059895e-16 2.995914e+01 -7.044364e+01 2.891882e+01 1.794447e-15 7.614856e+01 | |
497 | + Electronic dipole moment: 57 -2.890984e+01 1.182224e+01 7.918412e-16 3.123370e+01 -7.348149e+01 3.004914e+01 2.012660e-15 7.938816e+01 | |
498 | + Electronic dipole moment: 58 -2.901134e+01 1.188284e+01 8.671294e-16 3.135060e+01 -7.373949e+01 3.020317e+01 2.204024e-15 7.968528e+01 | |
499 | + Electronic dipole moment: 59 -2.782784e+01 1.076045e+01 4.743378e-16 2.983582e+01 -7.073134e+01 2.735035e+01 1.205647e-15 7.583511e+01 | |
500 | + Electronic dipole moment: 60 -2.768032e+01 1.071177e+01 1.033232e-15 2.968067e+01 -7.035637e+01 2.722661e+01 2.626215e-15 7.544075e+01 | |
501 | + Electronic dipole moment: 61 -2.837244e+01 1.106249e+01 6.068851e-16 3.045282e+01 -7.211556e+01 2.811806e+01 1.542548e-15 7.740335e+01 | |
502 | + Electronic dipole moment: 62 -2.795766e+01 1.150056e+01 7.475489e-16 3.023067e+01 -7.106129e+01 2.923150e+01 1.900080e-15 7.683871e+01 | |
503 | + Electronic dipole moment: 63 -2.722485e+01 1.117967e+01 5.971588e-16 2.943089e+01 -6.919868e+01 2.841589e+01 1.517826e-15 7.480588e+01 | |
504 | + Electronic dipole moment: 64 -2.951092e+01 1.213075e+01 9.004309e-16 3.190689e+01 -7.500929e+01 3.083329e+01 2.288668e-15 8.109923e+01 | |
505 | + Electronic dipole moment: 65 -2.818370e+01 1.098828e+01 7.126461e-16 3.025001e+01 -7.163584e+01 2.792942e+01 1.811366e-15 7.688788e+01 | |
506 | + Electronic dipole moment: 66 -2.905616e+01 1.197632e+01 8.753035e-16 3.142758e+01 -7.385342e+01 3.044078e+01 2.224800e-15 7.988096e+01 | |
507 | + Electronic dipole moment: 67 -2.877971e+01 1.163301e+01 7.111377e-16 3.104189e+01 -7.315074e+01 2.956818e+01 1.807532e-15 7.890062e+01 | |
508 | + Electronic dipole moment: 68 -2.883150e+01 1.170731e+01 6.687146e-16 3.111778e+01 -7.328237e+01 2.975703e+01 1.699703e-15 7.909353e+01 | |
509 | + Electronic dipole moment: 69 -2.824195e+01 1.156375e+01 8.173238e-16 3.051767e+01 -7.178390e+01 2.939212e+01 2.077430e-15 7.756819e+01 | |
510 | + Electronic dipole moment: 70 -2.707717e+01 1.037590e+01 1.038007e-15 2.899711e+01 -6.882332e+01 2.637291e+01 2.638350e-15 7.370332e+01 | |
511 | + Electronic dipole moment: 71 -2.784859e+01 1.158668e+01 6.820874e-16 3.016281e+01 -7.078408e+01 2.945042e+01 1.733694e-15 7.666624e+01 | |
512 | + Electronic dipole moment: 72 -2.861565e+01 1.175395e+01 7.940945e-16 3.093560e+01 -7.273375e+01 2.987558e+01 2.018387e-15 7.863046e+01 | |
513 | + Electronic dipole moment: 73 -2.785580e+01 1.072836e+01 5.047865e-16 2.985035e+01 -7.080239e+01 2.726878e+01 1.283040e-15 7.587203e+01 | |
514 | + Electronic dipole moment: 74 -2.785091e+01 1.166012e+01 6.800619e-16 3.019323e+01 -7.078995e+01 2.963707e+01 1.728545e-15 7.674356e+01 | |
515 | + Electronic dipole moment: 75 -2.734768e+01 1.140539e+01 5.578026e-16 2.963070e+01 -6.951088e+01 2.898962e+01 1.417793e-15 7.531375e+01 | |
516 | + Electronic dipole moment: 76 -2.766449e+01 1.065447e+01 6.117784e-16 2.964526e+01 -7.031613e+01 2.708096e+01 1.554986e-15 7.535076e+01 | |
517 | + Electronic dipole moment: 77 -2.738062e+01 1.133514e+01 7.298709e-16 2.963417e+01 -6.959462e+01 2.881105e+01 1.855147e-15 7.532256e+01 | |
518 | + Electronic dipole moment: 78 -2.726835e+01 1.087406e+01 1.025777e-15 2.935657e+01 -6.930926e+01 2.763911e+01 2.607265e-15 7.461698e+01 | |
519 | + Electronic dipole moment: 79 -2.840836e+01 1.150207e+01 6.415863e-16 3.064854e+01 -7.220688e+01 2.923535e+01 1.630750e-15 7.790083e+01 | |
520 | + Electronic dipole moment: 80 -2.853611e+01 1.197522e+01 8.312447e-16 3.094698e+01 -7.253157e+01 3.043798e+01 2.112814e-15 7.865939e+01 | |
521 | + Electronic dipole moment: 81 -2.713412e+01 1.070850e+01 1.034391e-15 2.917075e+01 -6.896806e+01 2.721831e+01 2.629161e-15 7.414466e+01 | |
522 | + Electronic dipole moment: 82 -2.862300e+01 1.151257e+01 7.086608e-16 3.085151e+01 -7.275243e+01 2.926205e+01 1.801237e-15 7.841673e+01 | |
523 | + Electronic dipole moment: 83 -2.893795e+01 1.220486e+01 8.833788e-16 3.140642e+01 -7.355294e+01 3.102167e+01 2.245325e-15 7.982718e+01 | |
524 | + Electronic dipole moment: 84 -2.857175e+01 1.165943e+01 6.749288e-16 3.085916e+01 -7.262217e+01 2.963533e+01 1.715498e-15 7.843617e+01 | |
525 | + Electronic dipole moment: 85 -2.882444e+01 1.191055e+01 8.385853e-16 3.118829e+01 -7.326443e+01 3.027360e+01 2.131472e-15 7.927274e+01 | |
526 | + Electronic dipole moment: 86 -2.817508e+01 1.170817e+01 7.655596e-16 3.051092e+01 -7.161393e+01 2.975920e+01 1.945859e-15 7.755105e+01 | |
527 | + Electronic dipole moment: 87 -2.826392e+01 1.150111e+01 6.890288e-16 3.051433e+01 -7.183973e+01 2.923291e+01 1.751337e-15 7.755971e+01 | |
528 | + Electronic dipole moment: 88 -2.842027e+01 1.160862e+01 7.956418e-16 3.069971e+01 -7.223715e+01 2.950618e+01 2.022320e-15 7.803089e+01 | |
529 | + Electronic dipole moment: 89 -2.823358e+01 1.164594e+01 7.547113e-16 3.054117e+01 -7.176263e+01 2.960104e+01 1.918285e-15 7.762793e+01 | |
530 | + Electronic dipole moment: 90 -2.817149e+01 1.165608e+01 7.569482e-16 3.048765e+01 -7.160479e+01 2.962680e+01 1.923971e-15 7.749189e+01 | |
531 | + Electronic dipole moment: 91 -2.842128e+01 1.191265e+01 8.373304e-16 3.081689e+01 -7.223971e+01 3.027895e+01 2.128282e-15 7.832873e+01 | |
532 | + Electronic dipole moment: 92 -2.873168e+01 1.157020e+01 6.553061e-16 3.097384e+01 -7.302865e+01 2.940853e+01 1.665622e-15 7.872766e+01 | |
533 | + Electronic dipole moment: 93 -2.880400e+01 1.158811e+01 6.605250e-16 3.104762e+01 -7.321249e+01 2.945403e+01 1.678887e-15 7.891520e+01 | |
534 | + Electronic dipole moment: 94 -2.844592e+01 1.137468e+01 7.715835e-16 3.063582e+01 -7.230232e+01 2.891157e+01 1.961170e-15 7.786851e+01 | |
535 | + Electronic dipole moment: 95 -2.828211e+01 1.134692e+01 6.600899e-16 3.047344e+01 -7.188597e+01 2.884099e+01 1.677782e-15 7.745577e+01 | |
536 | + Electronic dipole moment: 96 -2.894026e+01 1.177145e+01 6.280624e-16 3.124269e+01 -7.355881e+01 2.992005e+01 1.596376e-15 7.941101e+01 | |
537 | + Electronic dipole moment: 97 -2.798524e+01 1.121108e+01 7.544371e-16 3.014733e+01 -7.113139e+01 2.849573e+01 1.917588e-15 7.662690e+01 | |
538 | + Electronic dipole moment: 98 -2.956239e+01 1.150333e+01 7.124959e-16 3.172162e+01 -7.514011e+01 2.923854e+01 1.810984e-15 8.062834e+01 | |
539 | + Electronic dipole moment: 99 -2.895532e+01 1.163160e+01 6.483559e-16 3.120424e+01 -7.359709e+01 2.956459e+01 1.647957e-15 7.931329e+01 | |
540 | + Electronic dipole moment: 100 -2.855205e+01 1.153383e+01 6.396750e-16 3.079365e+01 -7.257209e+01 2.931608e+01 1.625892e-15 7.826967e+01 | |
541 | + Electronic dipole moment: 101 -2.896009e+01 1.169013e+01 6.973688e-16 3.123053e+01 -7.360921e+01 2.971335e+01 1.772535e-15 7.938009e+01 | |
542 | + Electronic dipole moment: 102 -2.902461e+01 1.116210e+01 6.109085e-16 3.109695e+01 -7.377321e+01 2.837124e+01 1.552775e-15 7.904058e+01 | |
543 | + Electronic dipole moment: 103 -2.902095e+01 1.176801e+01 6.906387e-16 3.131616e+01 -7.376391e+01 2.991130e+01 1.755429e-15 7.959774e+01 | |
544 | + Electronic dipole moment: 104 -2.878783e+01 1.117227e+01 6.651006e-16 3.087975e+01 -7.317138e+01 2.839709e+01 1.690517e-15 7.848850e+01 | |
545 | + Electronic dipole moment: 105 -2.869379e+01 1.179096e+01 6.769012e-16 3.102194e+01 -7.293236e+01 2.996964e+01 1.720512e-15 7.884991e+01 | |
546 | + Electronic dipole moment: 106 -2.872314e+01 1.159610e+01 6.651034e-16 3.097561e+01 -7.300696e+01 2.947434e+01 1.690525e-15 7.873216e+01 | |
547 | + Electronic dipole moment: 107 -2.875536e+01 1.187724e+01 6.535045e-16 3.111173e+01 -7.308886e+01 3.018895e+01 1.661043e-15 7.907815e+01 | |
548 | + Electronic dipole moment: 108 -2.963037e+01 1.191727e+01 8.016892e-16 3.193713e+01 -7.531290e+01 3.029070e+01 2.037691e-15 8.117610e+01 | |
549 | + Electronic dipole moment: 109 -2.873490e+01 1.172811e+01 7.029364e-16 3.103616e+01 -7.303684e+01 2.980989e+01 1.786686e-15 7.888605e+01 | |
550 | + Electronic dipole moment: 110 -2.849196e+01 1.150506e+01 7.530306e-16 3.072716e+01 -7.241935e+01 2.924296e+01 1.914013e-15 7.810066e+01 | |
551 | + Electronic dipole moment: 111 -2.825016e+01 1.083132e+01 5.628516e-16 3.025540e+01 -7.180477e+01 2.753047e+01 1.430626e-15 7.690157e+01 | |
552 | + Electronic dipole moment: 112 -2.968251e+01 1.193529e+01 7.262568e-16 3.199223e+01 -7.544544e+01 3.033649e+01 1.845961e-15 8.131616e+01 | |
553 | + Electronic dipole moment: 113 -2.882013e+01 1.176160e+01 7.037876e-16 3.112772e+01 -7.325347e+01 2.989501e+01 1.788850e-15 7.911879e+01 | |
554 | + Electronic dipole moment: 114 -2.890358e+01 1.192054e+01 6.761069e-16 3.126525e+01 -7.346558e+01 3.029900e+01 1.718493e-15 7.946836e+01 | |
555 | + Electronic dipole moment: 115 -2.947207e+01 1.183865e+01 7.599462e-16 3.176093e+01 -7.491054e+01 3.009086e+01 1.931591e-15 8.072824e+01 | |
556 | + Electronic dipole moment: 116 -2.850315e+01 1.189759e+01 7.524262e-16 3.088660e+01 -7.244780e+01 3.024065e+01 1.912477e-15 7.850593e+01 | |
557 | + Electronic dipole moment: 117 -2.910642e+01 1.170621e+01 7.329271e-16 3.137226e+01 -7.398115e+01 2.975422e+01 1.862915e-15 7.974035e+01 | |
558 | + Electronic dipole moment: 118 -2.885363e+01 1.177733e+01 7.347257e-16 3.116469e+01 -7.333864e+01 2.993498e+01 1.867487e-15 7.921275e+01 | |
559 | + Electronic dipole moment: 119 -2.913555e+01 1.172376e+01 7.452225e-16 3.140584e+01 -7.405520e+01 2.979883e+01 1.894167e-15 7.982570e+01 | |
560 | + Electronic dipole moment: 120 -2.895975e+01 1.171857e+01 7.421774e-16 3.124087e+01 -7.360835e+01 2.978564e+01 1.886427e-15 7.940638e+01 | |
561 | + Electronic dipole moment: 121 -2.913433e+01 1.158435e+01 7.386489e-16 3.135293e+01 -7.405210e+01 2.944448e+01 1.877459e-15 7.969122e+01 | |
562 | + Electronic dipole moment: 122 -2.859219e+01 1.139263e+01 7.141551e-16 3.077832e+01 -7.267411e+01 2.895717e+01 1.815202e-15 7.823071e+01 | |
563 | + Electronic dipole moment: 123 -3.006085e+01 1.203374e+01 7.529195e-16 3.238001e+01 -7.640707e+01 3.058671e+01 1.913731e-15 8.230180e+01 | |
564 | + Electronic dipole moment: 124 -3.020918e+01 1.221733e+01 7.528970e-16 3.258616e+01 -7.678409e+01 3.105335e+01 1.913674e-15 8.282576e+01 | |
565 | + Electronic dipole moment: 125 -2.959101e+01 1.186011e+01 7.517220e-16 3.187931e+01 -7.521287e+01 3.014540e+01 1.910687e-15 8.102913e+01 | |
566 | + Electronic dipole moment: 126 -2.949670e+01 1.179206e+01 7.168783e-16 3.176646e+01 -7.497316e+01 2.997243e+01 1.822123e-15 8.074231e+01 | |
567 | + Electronic dipole moment: 127 -2.947361e+01 1.189922e+01 7.088246e-16 3.178499e+01 -7.491447e+01 3.024481e+01 1.801653e-15 8.078939e+01 | |
568 | + Electronic dipole moment: 128 -2.971617e+01 1.230469e+01 7.488805e-16 3.216296e+01 -7.553098e+01 3.127541e+01 1.903465e-15 8.175010e+01 | |
569 | + Electronic dipole moment: 129 -2.898419e+01 1.167680e+01 7.189656e-16 3.124789e+01 -7.367047e+01 2.967946e+01 1.827429e-15 7.942423e+01 | |
570 | + Electronic dipole moment: 130 -2.968817e+01 1.223351e+01 7.564424e-16 3.210991e+01 -7.545981e+01 3.109449e+01 1.922685e-15 8.161525e+01 | |
571 | + Electronic dipole moment: 131 -2.907902e+01 1.208338e+01 7.129488e-16 3.148964e+01 -7.391152e+01 3.071290e+01 1.812135e-15 8.003871e+01 | |
572 | + Electronic dipole moment: 132 -2.893036e+01 1.190388e+01 7.107684e-16 3.128367e+01 -7.353365e+01 3.025664e+01 1.806593e-15 7.951517e+01 | |
573 | + Electronic dipole moment: 133 -2.942726e+01 1.148341e+01 7.813710e-16 3.158848e+01 -7.479664e+01 2.918791e+01 1.986048e-15 8.028992e+01 | |
574 | + Electronic dipole moment: 134 -2.888477e+01 1.113577e+01 6.764677e-16 3.095699e+01 -7.341779e+01 2.830430e+01 1.719410e-15 7.868484e+01 | |
575 | + Electronic dipole moment: 135 -2.977534e+01 1.196462e+01 8.880065e-16 3.208929e+01 -7.568137e+01 3.041104e+01 2.257088e-15 8.156286e+01 | |
576 | + Electronic dipole moment: 136 -3.005296e+01 1.207373e+01 8.186704e-16 3.238758e+01 -7.638703e+01 3.068837e+01 2.080853e-15 8.232104e+01 | |
577 | + Electronic dipole moment: 137 -2.966464e+01 1.183567e+01 8.513398e-16 3.193859e+01 -7.540000e+01 3.008329e+01 2.163890e-15 8.117982e+01 | |
578 | + Electronic dipole moment: 138 -2.915069e+01 1.164343e+01 8.221854e-16 3.139000e+01 -7.409367e+01 2.959464e+01 2.089787e-15 7.978543e+01 | |
579 | + Electronic dipole moment: 139 -3.010381e+01 1.207507e+01 8.217319e-16 3.243526e+01 -7.651626e+01 3.069176e+01 2.088635e-15 8.244223e+01 | |
580 | + Electronic dipole moment: 140 -3.011587e+01 1.221027e+01 8.221000e-16 3.249701e+01 -7.654691e+01 3.103541e+01 2.089570e-15 8.259919e+01 | |
581 | + Electronic dipole moment: 141 -2.947579e+01 1.185417e+01 8.281631e-16 3.177016e+01 -7.491999e+01 3.013030e+01 2.104981e-15 8.075172e+01 | |
582 | + Electronic dipole moment: 142 -2.956293e+01 1.221744e+01 8.223575e-16 3.198801e+01 -7.514150e+01 3.105364e+01 2.090225e-15 8.130543e+01 | |
583 | + Electronic dipole moment: 143 -2.969349e+01 1.239464e+01 8.220354e-16 3.217655e+01 -7.547333e+01 3.150405e+01 2.089406e-15 8.178464e+01 | |
584 | + | |
585 | + | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | | |
586 | + Transition dipole moment: 0 -> 1 -4.386770e-01 -1.112049e+00 -1.503518e-16 1.195446e+00 -1.115006e+00 -2.826547e+00 -3.821563e-16 3.038521e+00 | |
587 | + Transition dipole moment: 0 -> 2 -1.852267e-01 -7.578830e-02 -2.279645e-16 2.001319e-01 -4.707994e-01 -1.926347e-01 -5.794281e-16 5.086848e-01 | |
588 | + Transition dipole moment: 0 -> 3 1.987414e-15 -2.730776e-16 1.605015e-02 1.605015e-02 5.051502e-15 -6.940941e-16 4.079541e-02 4.079541e-02 | |
589 | + Transition dipole moment: 0 -> 4 -1.881300e-15 1.611778e-17 1.447163e-06 1.447163e-06 -4.781788e-15 4.096732e-17 3.678323e-06 3.678323e-06 | |
590 | + Transition dipole moment: 0 -> 5 1.496160e+00 -4.667675e-01 5.572335e-16 1.567280e+00 3.802860e+00 -1.186405e+00 1.416346e-15 3.983630e+00 | |
591 | + Transition dipole moment: 0 -> 6 1.227884e-14 -6.456379e-15 5.555483e-03 5.555483e-03 3.120970e-14 -1.641048e-14 1.412063e-02 1.412063e-02 | |
592 | + Transition dipole moment: 0 -> 7 -2.227089e-01 -5.643076e-01 1.174173e-16 6.066649e-01 -5.660697e-01 -1.434327e+00 2.984450e-16 1.541989e+00 | |
593 | + Transition dipole moment: 0 -> 8 -1.979649e-15 4.447900e-16 1.386548e-01 1.386548e-01 -5.031767e-15 1.130544e-15 3.524254e-01 3.524254e-01 | |
594 | + Transition dipole moment: 0 -> 9 6.178157e-15 2.573120e-15 3.423459e-04 3.423459e-04 1.570331e-14 6.540220e-15 8.701567e-04 8.701567e-04 | |
595 | + Transition dipole moment: 0 -> 10 -5.947844e-15 -6.300989e-16 3.037152e-02 3.037152e-02 -1.511791e-14 -1.601552e-15 7.719673e-02 7.719673e-02 | |
596 | + Transition dipole moment: 0 -> 11 -3.044264e-15 4.537438e-16 6.082889e-06 6.082889e-06 -7.737748e-15 1.153302e-15 1.546117e-05 1.546117e-05 | |
597 | + Transition dipole moment: 0 -> 12 -2.871248e-15 1.366883e-15 -2.511414e-04 2.511414e-04 -7.297986e-15 3.474270e-15 -6.383379e-04 6.383379e-04 | |
598 | + Transition dipole moment: 0 -> 13 1.510725e-15 -2.606531e-17 -1.290371e-01 1.290371e-01 3.839881e-15 -6.625143e-17 -3.279797e-01 3.279797e-01 | |
599 | + Transition dipole moment: 0 -> 14 1.321895e-15 -1.142025e-15 -6.375483e-05 6.375483e-05 3.359923e-15 -2.902740e-15 -1.620486e-04 1.620486e-04 | |
600 | + Transition dipole moment: 0 -> 15 -5.831309e-16 -7.258485e-16 1.058143e-06 1.058143e-06 -1.482171e-15 -1.844923e-15 2.689533e-06 2.689533e-06 | |
601 | + Transition dipole moment: 0 -> 16 -7.734903e-01 4.123964e-01 1.525948e-16 8.765604e-01 -1.966017e+00 1.048207e+00 3.878573e-16 2.227995e+00 | |
602 | + Transition dipole moment: 0 -> 17 -1.290815e-16 -1.361383e-16 4.756578e-06 4.756578e-06 -3.280926e-16 -3.460291e-16 1.209002e-05 1.209002e-05 | |
603 | + Transition dipole moment: 0 -> 18 3.928519e-16 -5.471180e-17 2.437301e-02 2.437301e-02 9.985302e-16 -1.390635e-16 6.195003e-02 6.195003e-02 | |
604 | + Transition dipole moment: 0 -> 19 -3.155249e-16 -8.146587e-16 -5.540721e-05 5.540721e-05 -8.019844e-16 -2.070656e-15 -1.408311e-04 1.408311e-04 | |
605 | + Transition dipole moment: 0 -> 20 3.760998e-16 1.338312e-15 -2.317503e-01 2.317503e-01 9.559505e-16 3.401650e-15 -5.890506e-01 5.890506e-01 | |
606 | + Transition dipole moment: 0 -> 21 -8.509765e-16 1.284779e-16 1.647937e-02 1.647937e-02 -2.162967e-15 3.265584e-16 4.188639e-02 4.188639e-02 | |
607 | + Transition dipole moment: 0 -> 22 -2.583004e-01 -6.552936e-01 -4.684249e-16 7.043641e-01 -6.565342e-01 -1.665591e+00 -1.190617e-15 1.790315e+00 | |
608 | + Transition dipole moment: 0 -> 23 -7.701599e-15 -5.778240e-15 8.317163e-05 8.317163e-05 -1.957552e-14 -1.468682e-14 2.114012e-04 2.114012e-04 | |
609 | + Transition dipole moment: 0 -> 24 -7.454401e-01 2.667450e-01 -7.086823e-17 7.917284e-01 -1.894720e+00 6.779983e-01 -1.801291e-16 2.012373e+00 | |
610 | + Transition dipole moment: 0 -> 25 9.512740e-03 2.421517e-02 1.040569e-15 2.601666e-02 2.417898e-02 6.154883e-02 2.644864e-15 6.612777e-02 | |
611 | + Transition dipole moment: 0 -> 26 8.743174e-17 1.836542e-15 -2.562510e-03 2.562510e-03 2.222293e-16 4.668026e-15 -6.513251e-03 6.513251e-03 | |
612 | + Transition dipole moment: 0 -> 27 -1.923870e-15 1.056407e-15 4.996844e-06 4.996844e-06 -4.889992e-15 2.685118e-15 1.270071e-05 1.270071e-05 | |
613 | + Transition dipole moment: 0 -> 28 -8.381883e-16 -1.792098e-15 1.059942e-02 1.059942e-02 -2.130463e-15 -4.555060e-15 2.694104e-02 2.694104e-02 | |
614 | + Transition dipole moment: 0 -> 29 -3.163606e-01 -8.011500e-01 1.135684e-12 8.613509e-01 -8.041087e-01 -2.036321e+00 2.886622e-12 2.189336e+00 | |
615 | + Transition dipole moment: 0 -> 30 -1.446603e-12 -3.669295e-12 -2.479675e-01 2.479675e-01 -3.676898e-12 -9.326421e-12 -6.302706e-01 6.302706e-01 | |
616 | + Transition dipole moment: 0 -> 31 1.000459e-15 6.226058e-17 3.018368e-02 3.018368e-02 2.542914e-15 1.582506e-16 7.671928e-02 7.671928e-02 | |
617 | + Transition dipole moment: 0 -> 32 -1.105795e+00 5.329887e-01 4.425444e-17 1.227542e+00 -2.810651e+00 1.354722e+00 1.124836e-16 3.120101e+00 | |
618 | + Transition dipole moment: 0 -> 33 -2.486290e-01 9.679240e-02 -2.858659e-16 2.668055e-01 -6.319521e-01 2.460218e-01 -7.265987e-16 6.781520e-01 | |
619 | + Transition dipole moment: 0 -> 34 -9.974967e-02 -2.543457e-01 6.388696e-17 2.732064e-01 -2.535384e-01 -6.464824e-01 1.623845e-16 6.944215e-01 | |
620 | + Transition dipole moment: 0 -> 35 -1.018880e-15 7.081999e-16 2.717831e-07 2.717831e-07 -2.589736e-15 1.800065e-15 6.908039e-07 6.908039e-07 | |
621 | + Transition dipole moment: 0 -> 36 -8.816189e-02 -2.234128e-01 -1.059712e-16 2.401787e-01 -2.240852e-01 -5.678588e-01 -2.693520e-16 6.104735e-01 | |
622 | + Transition dipole moment: 0 -> 37 3.419694e-15 2.885824e-15 -1.275167e-05 1.275167e-05 8.691997e-15 7.335036e-15 -3.241152e-05 3.241152e-05 | |
623 | + Transition dipole moment: 0 -> 38 -4.416253e-01 -1.119821e+00 7.033477e-17 1.203757e+00 -1.122500e+00 -2.846302e+00 1.787732e-16 3.059647e+00 | |
624 | + Transition dipole moment: 0 -> 39 -6.514194e-01 1.836150e-01 2.961910e-16 6.768025e-01 -1.655743e+00 4.667029e-01 7.528425e-16 1.720261e+00 | |
625 | + Transition dipole moment: 0 -> 40 3.872366e-01 -1.663075e-01 -1.662339e-16 4.214384e-01 9.842575e-01 -4.227115e-01 -4.225246e-16 1.071190e+00 | |
626 | + Transition dipole moment: 0 -> 41 3.702091e-14 -1.771245e-14 -1.439321e-06 1.439321e-06 9.409779e-14 -4.502056e-14 -3.658390e-06 3.658390e-06 | |
627 | + Transition dipole moment: 0 -> 42 1.018581e-15 6.860786e-17 -2.114817e-02 2.114817e-02 2.588975e-15 1.743838e-16 -5.375329e-02 5.375329e-02 | |
628 | + Transition dipole moment: 0 -> 43 6.655158e-01 2.240613e-02 -5.409445e-16 6.658929e-01 1.691573e+00 5.695072e-02 -1.374944e-15 1.692531e+00 | |
629 | + Transition dipole moment: 0 -> 44 2.206523e-01 5.635798e-01 -2.227422e-16 6.052352e-01 5.608423e-01 1.432477e+00 -5.661544e-16 1.538355e+00 | |
630 | + Transition dipole moment: 0 -> 45 -1.119668e-16 6.175508e-18 -4.109500e-06 4.109500e-06 -2.845914e-16 1.569658e-17 -1.044531e-05 1.044531e-05 | |
631 | + Transition dipole moment: 0 -> 46 -1.573680e-01 2.890953e-01 2.532028e-15 3.291516e-01 -3.999897e-01 7.348072e-01 6.435773e-15 8.366202e-01 | |
632 | + Transition dipole moment: 0 -> 47 6.394244e-15 2.264320e-14 3.074035e-02 3.074035e-02 1.625255e-14 5.755330e-14 7.813419e-02 7.813419e-02 | |
633 | + Transition dipole moment: 0 -> 48 3.084488e-01 7.896877e-01 -3.371867e-16 8.477897e-01 7.839989e-01 2.007186e+00 -8.570432e-16 2.154867e+00 | |
634 | + Transition dipole moment: 0 -> 49 -1.053488e-01 5.674018e-02 2.337425e-15 1.196571e-01 -2.677699e-01 1.442192e-01 5.941144e-15 3.041380e-01 | |
635 | + Transition dipole moment: 0 -> 50 -3.228338e-15 2.645848e-15 -3.650571e-01 3.650571e-01 -8.205619e-15 6.725076e-15 -9.278827e-01 9.278827e-01 | |
636 | + Transition dipole moment: 0 -> 51 -6.135879e-01 2.519187e-01 9.582575e-16 6.632896e-01 -1.559585e+00 6.403136e-01 2.435648e-15 1.685914e+00 | |
637 | + Transition dipole moment: 0 -> 52 -1.044652e-01 -2.653284e-01 1.181979e-15 2.851529e-01 -2.655240e-01 -6.743977e-01 3.004291e-15 7.247864e-01 | |
638 | + Transition dipole moment: 0 -> 53 -4.918656e-16 -3.436965e-15 -7.094696e-03 7.094696e-03 -1.250198e-15 -8.735896e-15 -1.803292e-02 1.803292e-02 | |
639 | + Transition dipole moment: 0 -> 54 -3.585210e-15 -7.978537e-15 5.454656e-02 5.454656e-02 -9.112696e-15 -2.027942e-14 1.386436e-01 1.386436e-01 | |
640 | + Transition dipole moment: 0 -> 55 1.775277e-14 4.476772e-14 -7.950039e-05 7.950039e-05 4.512305e-14 1.137882e-13 -2.020699e-04 2.020699e-04 | |
641 | + Transition dipole moment: 0 -> 56 -3.511158e-01 -8.902336e-01 -3.308946e-16 9.569735e-01 -8.924476e-01 -2.262749e+00 -8.410502e-16 2.432384e+00 | |
642 | + Transition dipole moment: 0 -> 57 -1.282090e-02 -3.182624e-02 9.471103e-16 3.431159e-02 -3.258749e-02 -8.089425e-02 2.407315e-15 8.721137e-02 | |
643 | + Transition dipole moment: 0 -> 58 -4.622287e-01 4.031670e-01 -9.576098e-17 6.133507e-01 -1.174868e+00 1.024749e+00 -2.434002e-16 1.558982e+00 | |
644 | + Transition dipole moment: 0 -> 59 5.727177e-16 -1.208433e-15 1.444923e-05 1.444923e-05 1.455704e-15 -3.071531e-15 3.672629e-05 3.672629e-05 | |
645 | + Transition dipole moment: 0 -> 60 1.703637e-15 2.065431e-17 -1.984567e-06 1.984567e-06 4.330214e-15 5.249802e-17 -5.044268e-06 5.044268e-06 | |
646 | + Transition dipole moment: 0 -> 61 1.241811e-15 8.627855e-16 -3.618168e-05 3.618168e-05 3.156370e-15 2.192983e-15 -9.196469e-05 9.196469e-05 | |
647 | + Transition dipole moment: 0 -> 62 -3.135648e-02 -7.974996e-02 1.940074e-15 8.569297e-02 -7.970023e-02 -2.027042e-01 4.931177e-15 2.178098e-01 | |
648 | + Transition dipole moment: 0 -> 63 -4.688411e-03 -1.236061e-02 -8.301145e-16 1.321990e-02 -1.191675e-02 -3.141753e-02 -2.109941e-15 3.360164e-02 | |
649 | + Transition dipole moment: 0 -> 64 1.934888e-01 9.945598e-02 7.848078e-17 2.175532e-01 4.917996e-01 2.527919e-01 1.994783e-16 5.529653e-01 | |
650 | + Transition dipole moment: 0 -> 65 1.539667e-15 -1.047174e-15 5.147002e-01 5.147002e-01 3.913444e-15 -2.661652e-15 1.308238e+00 1.308238e+00 | |
651 | + Transition dipole moment: 0 -> 66 -9.689018e-03 -2.397253e-02 -5.555487e-14 2.585651e-02 -2.462703e-02 -6.093211e-02 -1.412064e-13 6.572072e-02 | |
652 | + Transition dipole moment: 0 -> 67 -6.241032e-02 -1.586341e-01 -7.948468e-15 1.704694e-01 -1.586312e-01 -4.032078e-01 -2.020299e-14 4.332902e-01 | |
653 | + Transition dipole moment: 0 -> 68 7.575781e-02 -1.563355e-01 4.297601e-15 1.737240e-01 1.925572e-01 -3.973653e-01 1.092341e-14 4.415625e-01 | |
654 | + Transition dipole moment: 0 -> 69 2.588767e-01 6.561142e-01 -8.275929e-16 7.053389e-01 6.579990e-01 1.667676e+00 -2.103532e-15 1.792793e+00 | |
655 | + Transition dipole moment: 0 -> 70 -1.014251e-12 -2.586543e-12 4.408657e-06 4.408657e-06 -2.577970e-12 -6.574338e-12 1.120569e-05 1.120569e-05 | |
656 | + Transition dipole moment: 0 -> 71 5.225153e-01 -2.156499e-01 1.042862e-15 5.652673e-01 1.328102e+00 -5.481275e-01 2.650691e-15 1.436766e+00 | |
657 | + Transition dipole moment: 0 -> 72 2.085150e-01 -9.556022e-02 1.118784e-14 2.293693e-01 5.299923e-01 -2.428899e-01 2.843666e-14 5.829986e-01 | |
658 | + Transition dipole moment: 0 -> 73 -1.378658e-14 6.594142e-15 8.767686e-01 8.767686e-01 -3.504201e-14 1.676064e-14 2.228524e+00 2.228524e+00 | |
659 | + Transition dipole moment: 0 -> 74 -7.759745e-01 5.310933e-01 -6.611499e-15 9.403172e-01 -1.972331e+00 1.349905e+00 -1.680476e-14 2.390049e+00 | |
660 | + Transition dipole moment: 0 -> 75 1.203393e-01 3.040563e-01 -1.203626e-15 3.270043e-01 3.058721e-01 7.728342e-01 -3.059312e-15 8.311621e-01 | |
661 | + Transition dipole moment: 0 -> 76 -3.464463e-17 8.645536e-15 7.667006e-05 7.667006e-05 -8.805790e-17 2.197476e-14 1.948759e-04 1.948759e-04 | |
662 | + Transition dipole moment: 0 -> 77 -2.921417e-01 -1.375932e-01 1.088713e-15 3.229220e-01 -7.425502e-01 -3.497271e-01 2.767234e-15 8.207861e-01 | |
663 | + Transition dipole moment: 0 -> 78 -7.349701e-17 1.022776e-15 -2.283163e-02 2.283163e-02 -1.868108e-16 2.599638e-15 -5.803222e-02 5.803222e-02 | |
664 | + Transition dipole moment: 0 -> 79 3.148330e-01 7.988935e-01 3.042942e-16 8.586912e-01 8.002259e-01 2.030585e+00 7.734388e-16 2.182576e+00 | |
665 | + Transition dipole moment: 0 -> 80 2.481384e-01 -2.043444e-01 8.983606e-16 3.214487e-01 6.307049e-01 -5.193918e-01 2.283405e-15 8.170413e-01 | |
666 | + Transition dipole moment: 0 -> 81 1.173390e-14 3.065455e-14 2.401357e-06 2.401357e-06 2.982461e-14 7.791612e-14 6.103642e-06 6.103642e-06 | |
667 | + Transition dipole moment: 0 -> 82 -3.177478e-01 1.777598e-01 4.040392e-17 3.640909e-01 -8.076344e-01 4.518205e-01 1.026965e-16 9.254270e-01 | |
668 | + Transition dipole moment: 0 -> 83 -1.858875e-01 -4.680308e-01 -2.433206e-18 5.035940e-01 -4.724789e-01 -1.189616e+00 -6.184595e-18 1.280009e+00 | |
669 | + Transition dipole moment: 0 -> 84 -1.563945e-01 -3.976642e-01 3.121686e-16 4.273126e-01 -3.975152e-01 -1.010762e+00 7.934536e-16 1.086120e+00 | |
670 | + Transition dipole moment: 0 -> 85 -6.236924e-01 4.154405e-01 -2.644701e-15 7.493884e-01 -1.585268e+00 1.055945e+00 -6.722161e-15 1.904756e+00 | |
671 | + Transition dipole moment: 0 -> 86 -9.637343e-02 -2.437657e-01 1.882556e-16 2.621251e-01 -2.449569e-01 -6.195908e-01 4.784982e-16 6.662557e-01 | |
672 | + Transition dipole moment: 0 -> 87 6.724508e-01 -8.015478e-02 2.397586e-15 6.772111e-01 1.709200e+00 -2.037332e-01 6.094058e-15 1.721299e+00 | |
673 | + Transition dipole moment: 0 -> 88 2.820018e-01 7.139788e-01 -8.449759e-16 7.676527e-01 7.167772e-01 1.814753e+00 -2.147715e-15 1.951179e+00 | |
674 | + Transition dipole moment: 0 -> 89 -2.741051e-01 1.137790e-01 -6.816210e-16 2.967815e-01 -6.967057e-01 2.891974e-01 -1.732508e-15 7.543434e-01 | |
675 | + Transition dipole moment: 0 -> 90 3.404427e-01 -1.694894e-01 7.769091e-16 3.802997e-01 8.653192e-01 -4.307991e-01 1.974706e-15 9.666257e-01 | |
676 | + Transition dipole moment: 0 -> 91 3.238642e-02 8.218167e-02 -1.892469e-16 8.833293e-02 8.231808e-02 2.088850e-01 -4.810179e-16 2.245200e-01 | |
677 | + Transition dipole moment: 0 -> 92 -1.040890e+00 4.499398e-01 2.481298e-15 1.133974e+00 -2.645678e+00 1.143633e+00 6.306831e-15 2.882275e+00 | |
678 | + Transition dipole moment: 0 -> 93 -2.749991e-01 1.029145e-01 -1.424458e-15 2.936254e-01 -6.989782e-01 2.615826e-01 -3.620612e-15 7.463216e-01 | |
679 | + Transition dipole moment: 0 -> 94 3.958056e-01 1.004924e+00 5.580521e-16 1.080062e+00 1.006038e+00 2.554263e+00 1.418427e-15 2.745246e+00 | |
680 | + Transition dipole moment: 0 -> 95 -2.392899e-01 -6.067511e-01 -8.636103e-16 6.522320e-01 -6.082143e-01 -1.542208e+00 -2.195079e-15 1.657809e+00 | |
681 | + Transition dipole moment: 0 -> 96 -6.584562e-02 -1.671479e-01 1.248774e-15 1.796499e-01 -1.673629e-01 -4.248477e-01 3.174066e-15 4.566245e-01 | |
682 | + Transition dipole moment: 0 -> 97 1.518453e-01 1.436443e-02 1.145841e-14 1.525232e-01 3.859524e-01 3.651075e-02 2.912438e-14 3.876755e-01 | |
683 | + Transition dipole moment: 0 -> 98 2.099402e-15 1.820672e-15 -7.258488e-01 7.258488e-01 5.336149e-15 4.627687e-15 -1.844924e+00 1.844924e+00 | |
684 | + Transition dipole moment: 0 -> 99 -2.569394e-01 -6.514717e-01 -5.942735e-16 7.003094e-01 -6.530749e-01 -1.655876e+00 -1.510493e-15 1.780009e+00 | |
685 | + Transition dipole moment: 0 -> 100 -2.044250e-01 -5.184619e-01 2.043389e-16 5.573082e-01 -5.195967e-01 -1.317799e+00 5.193779e-16 1.416536e+00 | |
686 | + Transition dipole moment: 0 -> 101 -4.481440e-02 7.985592e-02 -5.517910e-16 9.157128e-02 -1.139069e-01 2.029736e-01 -1.402513e-15 2.327510e-01 | |
687 | + Transition dipole moment: 0 -> 102 -2.567462e-14 1.530836e-14 -1.005907e-05 1.005907e-05 -6.525840e-14 3.890997e-14 -2.556760e-05 2.556760e-05 | |
688 | + Transition dipole moment: 0 -> 103 7.311551e-01 -2.709405e-01 2.168310e-16 7.797413e-01 1.858411e+00 -6.886623e-01 5.511296e-16 1.981905e+00 | |
689 | + Transition dipole moment: 0 -> 104 2.204420e-14 -6.687739e-15 -3.408660e-05 3.408660e-05 5.603078e-14 -1.699854e-14 -8.663950e-05 8.663950e-05 | |
690 | + Transition dipole moment: 0 -> 105 -6.342890e-03 -1.691065e-02 1.693064e-16 1.806107e-02 -1.612202e-02 -4.298259e-02 4.303340e-16 4.590668e-02 | |
691 | + Transition dipole moment: 0 -> 106 -4.482599e-01 1.403139e-01 -1.193252e-15 4.697073e-01 -1.139363e+00 3.566424e-01 -3.032946e-15 1.193877e+00 | |
692 | + Transition dipole moment: 0 -> 107 7.163249e-01 -2.410892e-01 -1.029385e-16 7.558078e-01 1.820717e+00 -6.127877e-01 -2.616435e-16 1.921072e+00 | |
693 | + Transition dipole moment: 0 -> 108 -2.271155e-01 -5.705966e-01 -1.134349e-16 6.141351e-01 -5.772701e-01 -1.450312e+00 -2.883229e-16 1.560976e+00 | |
694 | + Transition dipole moment: 0 -> 109 1.620635e-01 4.112029e-01 7.545872e-16 4.419869e-01 4.119245e-01 1.045174e+00 1.917970e-15 1.123419e+00 | |
695 | + Transition dipole moment: 0 -> 110 -1.850015e-02 -4.676722e-02 -1.746150e-16 5.029342e-02 -4.702269e-02 -1.188704e-01 -4.438271e-16 1.278332e-01 | |
696 | + Transition dipole moment: 0 -> 111 -9.053194e-16 4.569249e-15 -3.081961e-02 3.081961e-02 -2.301093e-15 1.161388e-14 -7.833565e-02 7.833565e-02 | |
697 | + Transition dipole moment: 0 -> 112 1.034573e-01 1.193510e-02 1.293739e-15 1.041435e-01 2.629624e-01 3.033599e-02 3.288358e-15 2.647064e-01 | |
698 | + Transition dipole moment: 0 -> 113 -4.830126e-01 2.229291e-01 -6.152841e-16 5.319761e-01 -1.227696e+00 5.666293e-01 -1.563896e-15 1.352149e+00 | |
699 | + Transition dipole moment: 0 -> 114 2.951149e-01 7.490038e-01 2.252487e-16 8.050462e-01 7.501073e-01 1.903778e+00 5.725252e-16 2.046224e+00 | |
700 | + Transition dipole moment: 0 -> 115 2.086610e-01 5.288812e-01 5.883687e-16 5.685549e-01 5.303634e-01 1.344282e+00 1.495484e-15 1.445123e+00 | |
701 | + Transition dipole moment: 0 -> 116 1.469572e-01 -3.986028e-02 -3.533078e-16 1.522671e-01 3.735280e-01 -1.013147e-01 -8.980190e-16 3.870243e-01 | |
702 | + Transition dipole moment: 0 -> 117 6.212814e-01 -2.650140e-01 -9.447437e-16 6.754428e-01 1.579140e+00 -6.735987e-01 -2.401299e-15 1.716805e+00 | |
703 | + Transition dipole moment: 0 -> 118 -6.513296e-02 -1.650834e-01 1.602950e-16 1.774679e-01 -1.655515e-01 -4.196004e-01 4.074293e-16 4.510784e-01 | |
704 | + Transition dipole moment: 0 -> 119 2.733798e-01 -1.469744e-01 5.929333e-16 3.103836e-01 6.948623e-01 -3.735716e-01 1.507086e-15 7.889166e-01 | |
705 | + Transition dipole moment: 0 -> 120 2.195833e-01 5.565921e-01 -1.681443e-16 5.983407e-01 5.581253e-01 1.414716e+00 -4.273802e-16 1.520831e+00 | |
706 | + Transition dipole moment: 0 -> 121 3.794464e-01 -1.061178e-01 -1.916783e-16 3.940058e-01 9.644568e-01 -2.697247e-01 -4.871976e-16 1.001463e+00 | |
707 | + Transition dipole moment: 0 -> 122 1.677277e-01 4.251637e-01 4.029729e-16 4.570523e-01 4.263214e-01 1.080659e+00 1.024255e-15 1.161711e+00 | |
708 | + Transition dipole moment: 0 -> 123 -7.103778e-02 6.415579e-02 -9.420884e-17 9.572007e-02 -1.805601e-01 1.630678e-01 -2.394550e-16 2.432962e-01 | |
709 | + Transition dipole moment: 0 -> 124 1.560174e-01 3.955615e-01 -4.878442e-17 4.252179e-01 3.965567e-01 1.005417e+00 -1.239976e-16 1.080796e+00 | |
710 | + Transition dipole moment: 0 -> 125 8.389792e-02 2.125805e-01 1.109497e-16 2.285373e-01 2.132473e-01 5.403258e-01 2.820060e-16 5.808841e-01 | |
711 | + Transition dipole moment: 0 -> 126 -3.501470e-02 -8.872133e-02 -6.568352e-17 9.538083e-02 -8.899851e-02 -2.255072e-01 -1.669509e-16 2.424339e-01 | |
712 | + Transition dipole moment: 0 -> 127 -9.781263e-02 1.877168e-01 2.690575e-16 2.116717e-01 -2.486150e-01 4.771285e-01 6.838761e-16 5.380158e-01 | |
713 | + Transition dipole moment: 0 -> 128 2.700992e-01 3.125617e-02 1.344741e-16 2.719017e-01 6.865238e-01 7.944529e-02 3.417991e-16 6.911053e-01 | |
714 | + Transition dipole moment: 0 -> 129 4.738533e-04 2.521737e-01 2.010482e-16 2.521741e-01 1.204415e-03 6.409617e-01 5.110135e-16 6.409628e-01 | |
715 | + Transition dipole moment: 0 -> 130 -8.930521e-02 -2.262861e-01 -2.100531e-17 2.432711e-01 -2.269912e-01 -5.751619e-01 -5.339019e-17 6.183335e-01 | |
716 | + Transition dipole moment: 0 -> 131 1.630081e-02 4.108223e-02 4.159360e-16 4.419803e-02 4.143252e-02 1.044206e-01 1.057204e-15 1.123402e-01 | |
717 | + Transition dipole moment: 0 -> 132 3.658210e-01 3.418390e-02 3.001424e-15 3.674147e-01 9.298245e-01 8.688681e-02 7.628861e-15 9.338752e-01 | |
718 | + Transition dipole moment: 0 -> 133 -1.037924e-14 -3.059973e-15 9.891778e-02 9.891778e-02 -2.638141e-14 -7.777677e-15 2.514240e-01 2.514240e-01 | |
719 | + Transition dipole moment: 0 -> 134 -1.132689e-15 8.980313e-16 -4.770241e-06 4.770241e-06 -2.879010e-15 2.282568e-15 -1.212474e-05 1.212474e-05 | |
720 | + Transition dipole moment: 0 -> 135 1.694251e-02 4.299549e-02 2.515513e-16 4.621321e-02 4.306358e-02 1.092836e-01 6.393798e-16 1.174623e-01 | |
721 | + Transition dipole moment: 0 -> 136 -2.785470e-02 2.257238e-02 -9.454949e-17 3.585243e-02 -7.079959e-02 5.737328e-02 -2.403209e-16 9.112780e-02 | |
722 | + Transition dipole moment: 0 -> 137 1.609875e-01 4.082109e-01 1.795647e-17 4.388087e-01 4.091894e-01 1.037569e+00 4.564081e-17 1.115341e+00 | |
723 | + Transition dipole moment: 0 -> 138 5.127670e-01 -1.980015e-01 4.313196e-16 5.496677e-01 1.303324e+00 -5.032696e-01 1.096305e-15 1.397116e+00 | |
724 | + Transition dipole moment: 0 -> 139 7.457635e-02 -4.087795e-02 1.772141e-16 8.504492e-02 1.895542e-01 -1.039014e-01 4.504335e-16 2.161627e-01 | |
725 | + Transition dipole moment: 0 -> 140 -9.280551e-02 -2.352338e-01 -1.039588e-16 2.528791e-01 -2.358881e-01 -5.979049e-01 -2.642370e-16 6.427546e-01 | |
726 | + Transition dipole moment: 0 -> 141 -2.226567e-03 -5.690421e-03 -1.002487e-16 6.110523e-03 -5.659370e-03 -1.446361e-02 -2.548067e-16 1.553140e-02 | |
727 | + Transition dipole moment: 0 -> 142 -1.249518e-02 -3.122376e-02 2.288341e-16 3.363113e-02 -3.175959e-02 -7.936290e-02 5.816385e-16 8.548182e-02 | |
728 | + Transition dipole moment: 0 -> 143 -2.320384e-02 1.366870e-02 -3.471115e-17 2.693050e-02 -5.897829e-02 3.474239e-02 -8.822695e-17 6.845051e-02 | |
729 | + | |
730 | + | |
731 | + Elapsed time(omp) for the CIS = 0.466261[s]. | |
732 | +********** DONE: ZINDO/S-CIS ********** | |
733 | + | |
734 | + | |
735 | + Summary for memory usage: | |
736 | + Max Heap: 0.996108[MB]. | |
737 | + Current Heap(Leaked): 0.000000[MB]. | |
738 | + | |
739 | + | |
740 | + >>>>> The MolDS finished normally! <<<<< | |
741 | + >>>>> CPU time: 0.52[s]. <<<<< | |
742 | + >>>>> Elapsed time: 1[s]. <<<<< | |
743 | + >>>>> Elapsed time(OMP): 0.514127[s]. <<<<< | |
744 | + >>>>> See you. <<<<< | |
745 | + | |
746 | + |
@@ -0,0 +1,33 @@ | ||
1 | +THEORY | |
2 | + zindo/s | |
3 | +THEORY_END | |
4 | + | |
5 | +SCF | |
6 | + max_iter 50 | |
7 | + rms_density 0.000001 | |
8 | + damping_thresh 1.0 | |
9 | + damping_weight 0.0 | |
10 | + diis_num_error_vect 5 | |
11 | + diis_start_error 0.1 | |
12 | + diis_end_error 0.00000002 | |
13 | +SCF_END | |
14 | + | |
15 | +CIS | |
16 | + davidson no | |
17 | + active_occ 100 | |
18 | + active_vir 100 | |
19 | +CIS_END | |
20 | + | |
21 | +// thiophene | |
22 | +GEOMETRY | |
23 | + C -0.73431238 0.58077436 0.00000000 | |
24 | + C 0.64291362 0.58077436 0.00000000 | |
25 | + C 1.16828862 1.91304436 0.00000000 | |
26 | + C 0.16182862 2.85309736 0.00000000 | |
27 | + S -1.34880738 2.13594036 0.00000000 | |
28 | + H -1.36898738 -0.30317864 0.00000000 | |
29 | + H 1.27456362 -0.30936764 0.00000000 | |
30 | + H 2.23749762 2.13246836 0.00000000 | |
31 | + H 0.30123662 3.93233336 0.00000000 | |
32 | +GEOMETRY_END | |
33 | + |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:12 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -106,13 +106,13 @@ h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1 | ||
106 | 106 | Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 |
107 | 107 | Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 |
108 | 108 | |
109 | - Elapsed time(omp) for the SCF = 0.020299[s]. | |
109 | + Elapsed time(omp) for the SCF = 0.025306[s]. | |
110 | 110 | ********** DONE: ZINDO/S-SCF ********** |
111 | 111 | |
112 | 112 | |
113 | 113 | ********** START: ZINDO/S-CIS ********** |
114 | 114 | ----------- START: Calculation of the CIS matrix ----------- |
115 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.001602[s]. | |
115 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.000821[s]. | |
116 | 116 | ----------- DONE: Calculation of the CIS matrix ----------- |
117 | 117 | |
118 | 118 | ====== START: Davidson-CIS ===== |
@@ -135,10 +135,10 @@ h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1 | ||
135 | 135 | 4-th excited: norm of the residual = 4.105571e-02 |
136 | 136 | |
137 | 137 | Davidson iter=3 |
138 | - 1-th excited: norm of the residual = 1.945677e-16 | |
139 | - 2-th excited: norm of the residual = 2.872783e-16 | |
140 | - 3-th excited: norm of the residual = 3.443520e-16 | |
141 | - 4-th excited: norm of the residual = 1.251500e-15 | |
138 | + 1-th excited: norm of the residual = 2.830027e-16 | |
139 | + 2-th excited: norm of the residual = 2.429848e-16 | |
140 | + 3-th excited: norm of the residual = 3.723431e-16 | |
141 | + 4-th excited: norm of the residual = 4.122073e-16 | |
142 | 142 | |
143 | 143 | |
144 | 144 |
@@ -175,19 +175,19 @@ h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1 | ||
175 | 175 | Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 |
176 | 176 | |
177 | 177 | |
178 | - Elapsed time(omp) for the CIS = 0.008720[s]. | |
178 | + Elapsed time(omp) for the CIS = 0.004599[s]. | |
179 | 179 | ********** DONE: ZINDO/S-CIS ********** |
180 | 180 | |
181 | 181 | |
182 | 182 | Summary for memory usage: |
183 | - Max Heap: 0.025440[MB]. | |
183 | + Max Heap: 0.032660[MB]. | |
184 | 184 | Current Heap(Leaked): 0.000000[MB]. |
185 | 185 | |
186 | 186 | |
187 | 187 | >>>>> The MolDS finished normally! <<<<< |
188 | - >>>>> CPU time: 0.03[s]. <<<<< | |
188 | + >>>>> CPU time: 0.04[s]. <<<<< | |
189 | 189 | >>>>> Elapsed time: 0[s]. <<<<< |
190 | - >>>>> Elapsed time(OMP): 0.0331411[s]. <<<<< | |
190 | + >>>>> Elapsed time(OMP): 0.0362041[s]. <<<<< | |
191 | 191 | >>>>> See you. <<<<< |
192 | 192 | |
193 | 193 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:44 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -103,13 +103,13 @@ geometry_end | | ||
103 | 103 | Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 |
104 | 104 | Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 |
105 | 105 | |
106 | - Elapsed time(omp) for the SCF = 0.034509[s]. | |
106 | + Elapsed time(omp) for the SCF = 0.023628[s]. | |
107 | 107 | ********** DONE: ZINDO/S-SCF ********** |
108 | 108 | |
109 | 109 | |
110 | 110 | ********** START: ZINDO/S-CIS ********** |
111 | 111 | ----------- START: Calculation of the CIS matrix ----------- |
112 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.001800[s]. | |
112 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.000922[s]. | |
113 | 113 | ----------- DONE: Calculation of the CIS matrix ----------- |
114 | 114 | |
115 | 115 | ====== START: Direct-CIS ===== |
@@ -192,19 +192,19 @@ geometry_end | | ||
192 | 192 | Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01 |
193 | 193 | |
194 | 194 | |
195 | - Elapsed time(omp) for the CIS = 0.010269[s]. | |
195 | + Elapsed time(omp) for the CIS = 0.004977[s]. | |
196 | 196 | ********** DONE: ZINDO/S-CIS ********** |
197 | 197 | |
198 | 198 | |
199 | 199 | Summary for memory usage: |
200 | - Max Heap: 0.033984[MB]. | |
200 | + Max Heap: 0.040100[MB]. | |
201 | 201 | Current Heap(Leaked): 0.000000[MB]. |
202 | 202 | |
203 | 203 | |
204 | 204 | >>>>> The MolDS finished normally! <<<<< |
205 | - >>>>> CPU time: 0.03[s]. <<<<< | |
205 | + >>>>> CPU time: 0.04[s]. <<<<< | |
206 | 206 | >>>>> Elapsed time: 0[s]. <<<<< |
207 | - >>>>> Elapsed time(OMP): 0.04863[s]. <<<<< | |
207 | + >>>>> Elapsed time(OMP): 0.034868[s]. <<<<< | |
208 | 208 | >>>>> See you. <<<<< |
209 | 209 | |
210 | 210 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:6 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -95,13 +95,13 @@ o | 0.869272 | 0.760000 | 0.020109 | h | 1.829272 | 0.767931 | 0.025109 | h | 0. | ||
95 | 95 | Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01 |
96 | 96 | Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01 |
97 | 97 | |
98 | - Elapsed time(omp) for the SCF = 0.019819[s]. | |
98 | + Elapsed time(omp) for the SCF = 0.020332[s]. | |
99 | 99 | ********** DONE: ZINDO/S-SCF ********** |
100 | 100 | |
101 | 101 | |
102 | 102 | ********** START: ZINDO/S-CIS ********** |
103 | 103 | ----------- START: Calculation of the CIS matrix ----------- |
104 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.000354[s]. | |
104 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.000411[s]. | |
105 | 105 | ----------- DONE: Calculation of the CIS matrix ----------- |
106 | 106 | |
107 | 107 | ====== START: Direct-CIS ===== |
@@ -152,19 +152,19 @@ o | 0.869272 | 0.760000 | 0.020109 | h | 1.829272 | 0.767931 | 0.025109 | h | 0. | ||
152 | 152 | Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00 |
153 | 153 | |
154 | 154 | |
155 | - Elapsed time(omp) for the CIS = 0.004831[s]. | |
155 | + Elapsed time(omp) for the CIS = 0.002594[s]. | |
156 | 156 | ********** DONE: ZINDO/S-CIS ********** |
157 | 157 | |
158 | 158 | |
159 | 159 | Summary for memory usage: |
160 | - Max Heap: 0.012352[MB]. | |
160 | + Max Heap: 0.019012[MB]. | |
161 | 161 | Current Heap(Leaked): 0.000000[MB]. |
162 | 162 | |
163 | 163 | |
164 | 164 | >>>>> The MolDS finished normally! <<<<< |
165 | - >>>>> CPU time: 0.01[s]. <<<<< | |
165 | + >>>>> CPU time: 0.03[s]. <<<<< | |
166 | 166 | >>>>> Elapsed time: 0[s]. <<<<< |
167 | - >>>>> Elapsed time(OMP): 0.0289741[s]. <<<<< | |
167 | + >>>>> Elapsed time(OMP): 0.0287461[s]. <<<<< | |
168 | 168 | >>>>> See you. <<<<< |
169 | 169 | |
170 | 170 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:19 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -57,13 +57,13 @@ h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 | 1.706558 | -0.200000 | geom | ||
57 | 57 | ********** START: ZINDO/S-SCF ********** |
58 | 58 | | RMS density | DIIS error | DIIS on/off | damping on/off | |
59 | 59 | SCF iter 0 6.666667e-01 0.000000e+00 |
60 | - SCF iter 1 3.544348e-01 0.000000e+00 | |
61 | - SCF iter 2 1.055066e-02 8.286331e-01 | |
62 | - SCF iter 3 2.582109e-03 2.915124e-02 | |
63 | - SCF iter 4 8.904666e-04 5.079272e-03 | |
64 | - SCF iter 5 3.406388e-04 1.912847e-03 | |
65 | - SCF iter 6 2.351682e-06 6.671448e-04 on | |
66 | - SCF iter 7 2.717600e-07 5.485022e-06 on | |
60 | + SCF iter 1 3.887734e-01 0.000000e+00 | |
61 | + SCF iter 2 3.202016e-02 9.382417e-01 | |
62 | + SCF iter 3 3.956993e-03 1.033860e-01 | |
63 | + SCF iter 4 6.297124e-04 1.118380e-02 | |
64 | + SCF iter 5 2.379364e-04 1.417496e-03 | |
65 | + SCF iter 6 4.384305e-06 4.129754e-04 on | |
66 | + SCF iter 7 4.681450e-07 1.040225e-05 on | |
67 | 67 | |
68 | 68 | |
69 | 69 |
@@ -71,73 +71,73 @@ h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 | 1.706558 | -0.200000 | geom | ||
71 | 71 | |
72 | 72 | |
73 | 73 | | i-th | occ/unocc | e[a.u.] | e[eV] | |
74 | - Energy of MO: 0 occ -9.187313e-01 -2.500015e+01 | |
75 | - Energy of MO: 1 occ -5.977392e-01 -1.626544e+01 | |
76 | - Energy of MO: 2 occ -4.897074e-01 -1.332572e+01 | |
77 | - Energy of MO: 3 occ -4.101379e-01 -1.116051e+01 | |
78 | - Energy of MO: 4 unocc 7.255326e-02 1.974291e+00 | |
79 | - Energy of MO: 5 unocc 1.038492e-01 2.825902e+00 | |
74 | + Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 | |
75 | + Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 | |
76 | + Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 | |
77 | + Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 | |
78 | + Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 | |
79 | + Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 | |
80 | 80 | |
81 | 81 | | [a.u.] | [eV] | |
82 | - Electronic energy(SCF): -7.751809e+00 -2.109391e+02 | |
82 | + Electronic energy(SCF): -8.467492e+00 -2.304140e+02 | |
83 | 83 | Note that this electronic energy includes core-repulsions. |
84 | 84 | |
85 | 85 | | [a.u.] | [eV] | |
86 | 86 | Core repulsion energy: 4.873186e+00 1.326072e+02 |
87 | 87 | |
88 | 88 | | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
89 | - Total Dipole moment(SCF): -7.306095e-01 -8.681706e-01 5.892166e-01 1.278549e+00 -1.857024e+00 -2.206670e+00 1.497639e+00 3.249747e+00 | |
89 | + Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 | |
90 | 90 | |
91 | 91 | | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
92 | - Electronic Dipole moment(SCF): -1.989774e+00 -2.649847e+00 1.743470e+00 3.744407e+00 -5.057503e+00 -6.735241e+00 4.431460e+00 9.517334e+00 | |
92 | + Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 | |
93 | 93 | |
94 | 94 | | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
95 | 95 | Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 |
96 | 96 | |
97 | 97 | | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| |
98 | - Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.872872e-01 | |
99 | - Mulliken charge(SCF): 0 1 H 1.000000e+00 1.436079e-01 | |
100 | - Mulliken charge(SCF): 0 2 H 1.000000e+00 1.436793e-01 | |
98 | + Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 | |
99 | + Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 | |
100 | + Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 | |
101 | 101 | |
102 | - Elapsed time(omp) for the SCF = 0.017149[s]. | |
102 | + Elapsed time(omp) for the SCF = 0.023222[s]. | |
103 | 103 | ********** DONE: ZINDO/S-SCF ********** |
104 | 104 | |
105 | 105 | |
106 | 106 | ********** START: ZINDO/S-CIS ********** |
107 | 107 | ----------- START: Calculation of the CIS matrix ----------- |
108 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.000387[s]. | |
108 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.000425[s]. | |
109 | 109 | ----------- DONE: Calculation of the CIS matrix ----------- |
110 | 110 | |
111 | 111 | ====== START: Davidson-CIS ===== |
112 | 112 | Davidson iter=0 |
113 | - 1-th excited: norm of the residual = 7.218887e-17 | |
114 | - 2-th excited: norm of the residual = 9.184198e-17 | |
115 | - 3-th excited: norm of the residual = 5.753848e-02 | |
113 | + 1-th excited: norm of the residual = 4.583679e-17 | |
114 | + 2-th excited: norm of the residual = 5.832975e-17 | |
115 | + 3-th excited: norm of the residual = 7.153482e-02 | |
116 | 116 | |
117 | 117 | Davidson iter=1 |
118 | - 1-th excited: norm of the residual = 6.349629e-17 | |
119 | - 2-th excited: norm of the residual = 6.084591e-17 | |
120 | - 3-th excited: norm of the residual = 1.178886e-03 | |
118 | + 1-th excited: norm of the residual = 8.619124e-17 | |
119 | + 2-th excited: norm of the residual = 1.356343e-16 | |
120 | + 3-th excited: norm of the residual = 3.179950e-03 | |
121 | 121 | |
122 | 122 | Davidson iter=2 |
123 | - 1-th excited: norm of the residual = 7.243427e-17 | |
124 | - 2-th excited: norm of the residual = 5.519288e-17 | |
125 | - 3-th excited: norm of the residual = 2.441504e-04 | |
123 | + 1-th excited: norm of the residual = 6.716761e-17 | |
124 | + 2-th excited: norm of the residual = 1.805788e-16 | |
125 | + 3-th excited: norm of the residual = 1.855425e-03 | |
126 | 126 | |
127 | 127 | Davidson iter=3 |
128 | - 1-th excited: norm of the residual = 5.686706e-17 | |
129 | - 2-th excited: norm of the residual = 4.441173e-17 | |
130 | - 3-th excited: norm of the residual = 7.739107e-05 | |
128 | + 1-th excited: norm of the residual = 5.302999e-17 | |
129 | + 2-th excited: norm of the residual = 1.195034e-16 | |
130 | + 3-th excited: norm of the residual = 1.158656e-04 | |
131 | 131 | |
132 | 132 | Davidson iter=4 |
133 | - 1-th excited: norm of the residual = 1.240917e-17 | |
134 | - 2-th excited: norm of the residual = 5.621761e-17 | |
135 | - 3-th excited: norm of the residual = 1.920877e-06 | |
133 | + 1-th excited: norm of the residual = 2.517463e-17 | |
134 | + 2-th excited: norm of the residual = 1.116522e-16 | |
135 | + 3-th excited: norm of the residual = 2.943814e-06 | |
136 | 136 | |
137 | 137 | Davidson iter=5 |
138 | - 1-th excited: norm of the residual = 6.996593e-17 | |
139 | - 2-th excited: norm of the residual = 1.251615e-16 | |
140 | - 3-th excited: norm of the residual = 2.047271e-17 | |
138 | + 1-th excited: norm of the residual = 3.034868e-17 | |
139 | + 2-th excited: norm of the residual = 1.954274e-17 | |
140 | + 3-th excited: norm of the residual = 7.434778e-17 | |
141 | 141 | |
142 | 142 | |
143 | 143 |
@@ -148,41 +148,41 @@ h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 | 1.706558 | -0.200000 | geom | ||
148 | 148 | |
149 | 149 | |
150 | 150 | | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | |
151 | - Excitation energies: 1 2.448437e-01 6.662588e+00 9.999206e-01 (3 -> 4) | |
152 | - Excitation energies: 2 2.730712e-01 7.430705e+00 9.999206e-01 (3 -> 5) | |
153 | - Excitation energies: 3 3.424713e-01 9.319192e+00 9.818147e-01 (2 -> 4) | |
151 | + Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) | |
152 | + Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) | |
153 | + Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) | |
154 | 154 | |
155 | 155 | | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
156 | - Total dipole moment: 0 -7.306095e-01 -8.681706e-01 5.892166e-01 1.278549e+00 -1.857024e+00 -2.206670e+00 1.497639e+00 3.249747e+00 | |
157 | - Total dipole moment: 1 -7.266380e-01 -3.013523e-01 3.128280e-01 8.465679e-01 -1.846930e+00 -7.659612e-01 7.951295e-01 2.151762e+00 | |
158 | - Total dipole moment: 2 -2.753110e-01 -7.022841e-01 4.043336e-01 8.558532e-01 -6.997710e-01 -1.785028e+00 1.027714e+00 2.175362e+00 | |
159 | - Total dipole moment: 3 -6.266920e-01 -2.478321e-01 2.639286e-01 7.237555e-01 -1.592893e+00 -6.299265e-01 6.708398e-01 1.839603e+00 | |
156 | + Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 | |
157 | + Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 | |
158 | + Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 | |
159 | + Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 | |
160 | 160 | |
161 | 161 | | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
162 | - Electronic dipole moment: 0 -1.989774e+00 -2.649847e+00 1.743470e+00 3.744407e+00 -5.057503e+00 -6.735241e+00 4.431460e+00 9.517334e+00 | |
163 | - Electronic dipole moment: 1 -1.985803e+00 -2.083029e+00 1.467081e+00 3.230286e+00 -5.047409e+00 -5.294533e+00 3.728950e+00 8.210571e+00 | |
164 | - Electronic dipole moment: 2 -1.534476e+00 -2.483961e+00 1.558587e+00 3.309663e+00 -3.900250e+00 -6.313600e+00 3.961534e+00 8.412327e+00 | |
165 | - Electronic dipole moment: 3 -1.885857e+00 -2.029509e+00 1.418182e+00 3.112331e+00 -4.793371e+00 -5.158498e+00 3.604660e+00 7.910757e+00 | |
162 | + Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 | |
163 | + Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 | |
164 | + Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 | |
165 | + Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 | |
166 | 166 | |
167 | 167 | | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
168 | - Transition dipole moment: 0 -> 1 -8.445883e-03 -1.792386e-02 -3.688036e-02 4.186595e-02 -2.146730e-02 -4.555791e-02 -9.374053e-02 1.064127e-01 | |
169 | - Transition dipole moment: 0 -> 2 1.025769e-03 2.176888e-03 4.479192e-03 5.084703e-03 2.607246e-03 5.533098e-03 1.138497e-02 1.292403e-02 | |
170 | - Transition dipole moment: 0 -> 3 1.143384e-01 5.038143e-01 -2.710418e-01 5.834088e-01 2.906194e-01 1.280569e+00 -6.889196e-01 1.482877e+00 | |
168 | + Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 | |
169 | + Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 | |
170 | + Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 | |
171 | 171 | |
172 | 172 | |
173 | - Elapsed time(omp) for the CIS = 0.004691[s]. | |
173 | + Elapsed time(omp) for the CIS = 0.002887[s]. | |
174 | 174 | ********** DONE: ZINDO/S-CIS ********** |
175 | 175 | |
176 | 176 | |
177 | 177 | Summary for memory usage: |
178 | - Max Heap: 0.010232[MB]. | |
178 | + Max Heap: 0.017172[MB]. | |
179 | 179 | Current Heap(Leaked): 0.000000[MB]. |
180 | 180 | |
181 | 181 | |
182 | 182 | >>>>> The MolDS finished normally! <<<<< |
183 | - >>>>> CPU time: 0.02[s]. <<<<< | |
183 | + >>>>> CPU time: 0.04[s]. <<<<< | |
184 | 184 | >>>>> Elapsed time: 0[s]. <<<<< |
185 | - >>>>> Elapsed time(OMP): 0.0337031[s]. <<<<< | |
185 | + >>>>> Elapsed time(OMP): 0.03215[s]. <<<<< | |
186 | 186 | >>>>> See you. <<<<< |
187 | 187 | |
188 | 188 |
@@ -1,6 +1,6 @@ | ||
1 | 1 | |
2 | 2 | |
3 | - >>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:39 <<<<< | |
3 | + >>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:38 <<<<< | |
4 | 4 | |
5 | 5 | |
6 | 6 | ********** START: Parse input ********** |
@@ -54,13 +54,13 @@ s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | - | ||
54 | 54 | ********** START: ZINDO/S-SCF ********** |
55 | 55 | | RMS density | DIIS error | DIIS on/off | damping on/off | |
56 | 56 | SCF iter 0 6.666667e-01 0.000000e+00 |
57 | - SCF iter 1 3.544348e-01 0.000000e+00 | |
58 | - SCF iter 2 1.055066e-02 8.286331e-01 | |
59 | - SCF iter 3 2.582109e-03 2.915124e-02 | |
60 | - SCF iter 4 8.904666e-04 5.079272e-03 | |
61 | - SCF iter 5 3.406388e-04 1.912847e-03 | |
62 | - SCF iter 6 2.351682e-06 6.671448e-04 on | |
63 | - SCF iter 7 2.717600e-07 5.485022e-06 on | |
57 | + SCF iter 1 3.887734e-01 0.000000e+00 | |
58 | + SCF iter 2 3.202016e-02 9.382417e-01 | |
59 | + SCF iter 3 3.956993e-03 1.033860e-01 | |
60 | + SCF iter 4 6.297124e-04 1.118380e-02 | |
61 | + SCF iter 5 2.379364e-04 1.417496e-03 | |
62 | + SCF iter 6 4.384305e-06 4.129754e-04 on | |
63 | + SCF iter 7 4.681450e-07 1.040225e-05 on | |
64 | 64 | |
65 | 65 | |
66 | 66 |
@@ -68,41 +68,41 @@ s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | - | ||
68 | 68 | |
69 | 69 | |
70 | 70 | | i-th | occ/unocc | e[a.u.] | e[eV] | |
71 | - Energy of MO: 0 occ -9.187313e-01 -2.500015e+01 | |
72 | - Energy of MO: 1 occ -5.977392e-01 -1.626544e+01 | |
73 | - Energy of MO: 2 occ -4.897074e-01 -1.332572e+01 | |
74 | - Energy of MO: 3 occ -4.101379e-01 -1.116051e+01 | |
75 | - Energy of MO: 4 unocc 7.255326e-02 1.974291e+00 | |
76 | - Energy of MO: 5 unocc 1.038492e-01 2.825902e+00 | |
71 | + Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 | |
72 | + Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 | |
73 | + Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 | |
74 | + Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 | |
75 | + Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 | |
76 | + Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 | |
77 | 77 | |
78 | 78 | | [a.u.] | [eV] | |
79 | - Electronic energy(SCF): -7.751809e+00 -2.109391e+02 | |
79 | + Electronic energy(SCF): -8.467492e+00 -2.304140e+02 | |
80 | 80 | Note that this electronic energy includes core-repulsions. |
81 | 81 | |
82 | 82 | | [a.u.] | [eV] | |
83 | 83 | Core repulsion energy: 4.873186e+00 1.326072e+02 |
84 | 84 | |
85 | 85 | | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
86 | - Total Dipole moment(SCF): -7.306095e-01 -8.681706e-01 5.892166e-01 1.278549e+00 -1.857024e+00 -2.206670e+00 1.497639e+00 3.249747e+00 | |
86 | + Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 | |
87 | 87 | |
88 | 88 | | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
89 | - Electronic Dipole moment(SCF): -1.989774e+00 -2.649847e+00 1.743470e+00 3.744407e+00 -5.057503e+00 -6.735241e+00 4.431460e+00 9.517334e+00 | |
89 | + Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 | |
90 | 90 | |
91 | 91 | | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
92 | 92 | Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 |
93 | 93 | |
94 | 94 | | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| |
95 | - Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.872872e-01 | |
96 | - Mulliken charge(SCF): 0 1 H 1.000000e+00 1.436079e-01 | |
97 | - Mulliken charge(SCF): 0 2 H 1.000000e+00 1.436793e-01 | |
95 | + Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 | |
96 | + Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 | |
97 | + Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 | |
98 | 98 | |
99 | - Elapsed time(omp) for the SCF = 0.021596[s]. | |
99 | + Elapsed time(omp) for the SCF = 0.022164[s]. | |
100 | 100 | ********** DONE: ZINDO/S-SCF ********** |
101 | 101 | |
102 | 102 | |
103 | 103 | ********** START: ZINDO/S-CIS ********** |
104 | 104 | ----------- START: Calculation of the CIS matrix ----------- |
105 | - Elapsed time(omp) for the calc. of the CIS matrix = 0.000359[s]. | |
105 | + Elapsed time(omp) for the calc. of the CIS matrix = 0.000382[s]. | |
106 | 106 | ----------- DONE: Calculation of the CIS matrix ----------- |
107 | 107 | |
108 | 108 | ====== START: Direct-CIS ===== |
@@ -111,61 +111,61 @@ s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | - | ||
111 | 111 | |
112 | 112 | |
113 | 113 | | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | |
114 | - Excitation energies: 1 2.448437e-01 6.662588e+00 9.999206e-01 (3 -> 4) | |
115 | - Excitation energies: 2 2.730712e-01 7.430705e+00 9.999206e-01 (3 -> 5) | |
116 | - Excitation energies: 3 3.424713e-01 9.319192e+00 9.818147e-01 (2 -> 4) | |
117 | - Excitation energies: 4 3.689766e-01 1.004044e+01 9.850747e-01 (2 -> 5) | |
118 | - Excitation energies: 5 4.868225e-01 1.324722e+01 9.560711e-01 (1 -> 4) | |
119 | - Excitation energies: 6 5.406508e-01 1.471198e+01 9.478237e-01 (1 -> 5) | |
120 | - Excitation energies: 7 8.182918e-01 2.226703e+01 8.294413e-01 (0 -> 4) | |
121 | - Excitation energies: 8 8.383834e-01 2.281376e+01 8.374589e-01 (0 -> 5) | |
114 | + Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) | |
115 | + Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) | |
116 | + Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) | |
117 | + Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5) | |
118 | + Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4) | |
119 | + Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5) | |
120 | + Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5) | |
121 | + Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4) | |
122 | 122 | |
123 | 123 | | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
124 | - Total dipole moment: 0 -7.306095e-01 -8.681706e-01 5.892166e-01 1.278549e+00 -1.857024e+00 -2.206670e+00 1.497639e+00 3.249747e+00 | |
125 | - Total dipole moment: 1 -7.266380e-01 -3.013523e-01 3.128280e-01 8.465679e-01 -1.846930e+00 -7.659612e-01 7.951295e-01 2.151762e+00 | |
126 | - Total dipole moment: 2 -2.753110e-01 -7.022841e-01 4.043336e-01 8.558532e-01 -6.997710e-01 -1.785028e+00 1.027714e+00 2.175362e+00 | |
127 | - Total dipole moment: 3 -6.266920e-01 -2.478321e-01 2.639286e-01 7.237555e-01 -1.592893e+00 -6.299265e-01 6.708398e-01 1.839603e+00 | |
128 | - Total dipole moment: 4 -1.891833e-01 -6.262449e-01 3.476541e-01 7.408349e-01 -4.808560e-01 -1.591756e+00 8.836488e-01 1.883015e+00 | |
129 | - Total dipole moment: 5 -1.132594e+00 -1.069388e+00 7.790567e-01 1.741634e+00 -2.878767e+00 -2.718115e+00 1.980165e+00 4.426794e+00 | |
130 | - Total dipole moment: 6 -7.764687e-01 -1.414978e+00 8.654657e-01 1.831419e+00 -1.973587e+00 -3.596515e+00 2.199795e+00 4.655004e+00 | |
131 | - Total dipole moment: 7 -1.429988e+00 -1.339754e+00 9.785570e-01 2.190292e+00 -3.634669e+00 -3.405315e+00 2.487244e+00 5.567169e+00 | |
132 | - Total dipole moment: 8 -1.230719e+00 -1.514430e+00 1.017820e+00 2.200937e+00 -3.128175e+00 -3.849298e+00 2.587041e+00 5.594225e+00 | |
124 | + Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 | |
125 | + Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 | |
126 | + Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 | |
127 | + Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 | |
128 | + Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00 | |
129 | + Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00 | |
130 | + Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00 | |
131 | + Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00 | |
132 | + Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00 | |
133 | 133 | |
134 | 134 | | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
135 | - Electronic dipole moment: 0 -1.989774e+00 -2.649847e+00 1.743470e+00 3.744407e+00 -5.057503e+00 -6.735241e+00 4.431460e+00 9.517334e+00 | |
136 | - Electronic dipole moment: 1 -1.985803e+00 -2.083029e+00 1.467081e+00 3.230286e+00 -5.047409e+00 -5.294533e+00 3.728950e+00 8.210571e+00 | |
137 | - Electronic dipole moment: 2 -1.534476e+00 -2.483961e+00 1.558587e+00 3.309663e+00 -3.900250e+00 -6.313600e+00 3.961534e+00 8.412327e+00 | |
138 | - Electronic dipole moment: 3 -1.885857e+00 -2.029509e+00 1.418182e+00 3.112331e+00 -4.793371e+00 -5.158498e+00 3.604660e+00 7.910757e+00 | |
139 | - Electronic dipole moment: 4 -1.448348e+00 -2.407922e+00 1.501908e+00 3.186146e+00 -3.681335e+00 -6.120328e+00 3.817469e+00 8.098377e+00 | |
140 | - Electronic dipole moment: 5 -2.391759e+00 -2.851065e+00 1.933310e+00 4.193658e+00 -6.079246e+00 -7.246686e+00 4.913985e+00 1.065922e+01 | |
141 | - Electronic dipole moment: 6 -2.035634e+00 -3.196654e+00 2.019719e+00 4.294376e+00 -5.174066e+00 -8.125086e+00 5.133615e+00 1.091522e+01 | |
142 | - Electronic dipole moment: 7 -2.689153e+00 -3.121430e+00 2.132810e+00 4.639370e+00 -6.835147e+00 -7.933886e+00 5.421064e+00 1.179210e+01 | |
143 | - Electronic dipole moment: 8 -2.489884e+00 -3.296107e+00 2.172073e+00 4.667092e+00 -6.328654e+00 -8.377870e+00 5.520861e+00 1.186257e+01 | |
135 | + Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 | |
136 | + Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 | |
137 | + Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 | |
138 | + Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 | |
139 | + Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00 | |
140 | + Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01 | |
141 | + Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01 | |
142 | + Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01 | |
143 | + Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01 | |
144 | 144 | |
145 | 145 | | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | |
146 | - Transition dipole moment: 0 -> 1 -8.445883e-03 -1.792386e-02 -3.688036e-02 4.186595e-02 -2.146730e-02 -4.555791e-02 -9.374053e-02 1.064127e-01 | |
147 | - Transition dipole moment: 0 -> 2 1.025769e-03 2.176888e-03 4.479192e-03 5.084703e-03 2.607246e-03 5.533098e-03 1.138497e-02 1.292403e-02 | |
148 | - Transition dipole moment: 0 -> 3 1.143384e-01 5.038143e-01 -2.710418e-01 5.834088e-01 2.906194e-01 1.280569e+00 -6.889196e-01 1.482877e+00 | |
149 | - Transition dipole moment: 0 -> 4 -6.214031e-01 2.760947e-01 8.125355e-03 6.800266e-01 -1.579450e+00 7.017629e-01 2.065260e-02 1.728456e+00 | |
150 | - Transition dipole moment: 0 -> 5 1.112331e+00 -9.145727e-01 1.897491e-01 1.452491e+00 2.827265e+00 -2.324612e+00 4.822942e-01 3.691864e+00 | |
151 | - Transition dipole moment: 0 -> 6 -6.430788e-01 -7.322218e-01 5.031213e-01 1.096736e+00 -1.634544e+00 -1.861123e+00 1.278807e+00 2.787626e+00 | |
152 | - Transition dipole moment: 0 -> 7 -2.482129e-01 6.121313e-01 -2.406591e-01 7.030158e-01 -6.308943e-01 1.555883e+00 -6.116944e-01 1.786888e+00 | |
153 | - Transition dipole moment: 0 -> 8 -6.777482e-01 -6.806151e-02 1.882933e-01 7.067031e-01 -1.722664e+00 -1.729951e-01 4.785938e-01 1.796261e+00 | |
146 | + Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 | |
147 | + Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 | |
148 | + Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 | |
149 | + Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00 | |
150 | + Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00 | |
151 | + Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00 | |
152 | + Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00 | |
153 | + Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00 | |
154 | 154 | |
155 | 155 | |
156 | - Elapsed time(omp) for the CIS = 0.004687[s]. | |
156 | + Elapsed time(omp) for the CIS = 0.002540[s]. | |
157 | 157 | ********** DONE: ZINDO/S-CIS ********** |
158 | 158 | |
159 | 159 | |
160 | 160 | Summary for memory usage: |
161 | - Max Heap: 0.012352[MB]. | |
161 | + Max Heap: 0.019012[MB]. | |
162 | 162 | Current Heap(Leaked): 0.000000[MB]. |
163 | 163 | |
164 | 164 | |
165 | 165 | >>>>> The MolDS finished normally! <<<<< |
166 | - >>>>> CPU time: 0.02[s]. <<<<< | |
166 | + >>>>> CPU time: 0.06[s]. <<<<< | |
167 | 167 | >>>>> Elapsed time: 0[s]. <<<<< |
168 | - >>>>> Elapsed time(OMP): 0.0294731[s]. <<<<< | |
168 | + >>>>> Elapsed time(OMP): 0.0569069[s]. <<<<< | |
169 | 169 | >>>>> See you. <<<<< |
170 | 170 | |
171 | 171 |