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Beginning >>>12 November 2014 10:56:57.398 AM
SystemName H2O-(STO-3G)-RHF
SystemLabel h2o
E_nuc value :
8.00236706
S Matrix :
1.00000000 0.23670394 0.00000000 0.00000000 0.00000000 0.03840560 0.03840560
0.23670394 1.00000000 0.00000000 0.00000000 0.00000000 0.38613884 0.38613884
0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.26843824 -0.26843824
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.20972694 0.20972694
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.03840560 0.38613884 0.26843824 0.20972694 0.00000000 1.00000000 0.18175989
0.03840560 0.38613884 -0.26843824 0.20972694 0.00000000 0.18175989 1.00000000
T Matrix :
29.00319995 -0.16801094 0.00000000 0.00000000 0.00000000 -0.00841638 -0.00841638
-0.16801094 0.80812795 0.00000000 0.00000000 0.00000000 0.07051737 0.07051737
0.00000000 0.00000000 2.52873120 0.00000000 0.00000000 0.14709091 -0.14709091
0.00000000 0.00000000 0.00000000 2.52873120 0.00000000 0.11492002 0.11492002
0.00000000 0.00000000 0.00000000 0.00000000 2.52873120 0.00000000 0.00000000
-0.00841638 0.07051737 0.14709091 0.11492002 0.00000000 0.76003188 -0.00397987
-0.00841638 0.07051737 -0.14709091 0.11492002 0.00000000 -0.00397987 0.76003188
V Matrix :
-61.58059536 -7.41082188 0.00000000 -0.01447384 0.00000000 -1.23168587 -1.23168587
-7.41082188 -10.00907123 0.00000000 -0.17689025 0.00000000 -2.97722720 -2.97722720
0.00000000 0.00000000 -9.98755051 0.00000000 0.00000000 -1.82224106 1.82224106
-0.01447384 -0.17689025 0.00000000 -9.94404295 0.00000000 -1.47178827 -1.47178827
0.00000000 0.00000000 0.00000000 0.00000000 -9.87587607 0.00000000 0.00000000
-1.23168587 -2.97722720 -1.82224106 -1.47178827 0.00000000 -5.30020295 -1.06716601
-1.23168587 -2.97722720 1.82224106 -1.47178827 0.00000000 -1.06716601 -5.30020295
H_core Matrix :
-32.57739541 -7.57883282 0.00000000 -0.01447384 0.00000000 -1.24010226 -1.24010226
-7.57883282 -9.20094327 0.00000000 -0.17689025 0.00000000 -2.90670983 -2.90670983
0.00000000 0.00000000 -7.45881931 0.00000000 0.00000000 -1.67515014 1.67515014
-0.01447384 -0.17689025 0.00000000 -7.41531175 0.00000000 -1.35686826 -1.35686826
0.00000000 0.00000000 0.00000000 0.00000000 -7.34714487 0.00000000 0.00000000
-1.24010226 -2.90670983 -1.67515014 -1.35686826 0.00000000 -4.54017107 -1.07114588
-1.24010226 -2.90670983 1.67515014 -1.35686826 0.00000000 -1.07114588 -4.54017107
-------------------------
isp= 1
Nelec= 10.0000000000000
LS Matrix :
0.22828569 -0.00000000 -0.68909526 -0.00000000 -0.64655559 0.00000000 -0.23451916
-0.68604783 0.00000000 0.27739926 0.00000000 -0.32410801 -0.00000000 -0.58935729
0.00000000 0.61934912 0.00000000 -0.00000000 -0.00000000 0.78511570 -0.00000000
-0.32074521 0.00000000 -0.62472609 -0.00000000 0.65433091 0.00000000 -0.28051896
0.00000000 0.00000000 -0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.43263525 -0.55516064 0.17016858 0.00000000 0.15615845 0.43794596 -0.50939565
0.43263525 0.55516064 0.17016858 0.00000000 0.15615845 -0.43794596 -0.50939565
Lmda Matrix :
0.43422215 0.51876465 0.88574533 1.00000000 1.10010419 1.29947547 1.76168822
Lmda_diag Matrix :
0.65895534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.72025318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.94114044 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.04885852 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.13994538 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.32728603
Lmda_diag_inv Matrix :
1.51755352 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.38840067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.06254068 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.95341744 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87723501 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75341710
X matrix :
1.02363458 -0.13685468 0.00000000 -0.00748726 -0.00000000 0.01902789 0.01902789
-0.13685468 1.15786320 0.00000000 0.07216007 -0.00000000 -0.22233256 -0.22233256
0.00000000 0.00000000 1.07331475 0.00000000 -0.00000000 -0.17575831 0.17575831
-0.00748726 0.07216007 0.00000000 1.03830505 -0.00000000 -0.11846256 -0.11846256
-0.00000000 -0.00000000 -0.00000000 -0.00000000 1.00000000 0.00000000 -0.00000000
0.01902789 -0.22233256 -0.17575831 -0.11846256 0.00000000 1.12972342 -0.06259751
0.01902789 -0.22233256 0.17575831 -0.11846256 -0.00000000 -0.06259751 1.12972342
DIIS is OFF!
haidi : ==============================
Begin SCF Module
==============================
Iter E(elec) E(tot) Delta(E) RMS(D)
1 -125.8420774377 -117.8397103759 125.8420774377 0.0000000000
2 -78.2865832847 -70.2842162229 47.5554941530 0.2987611230
3 -84.0483162534 -76.0459491916 5.7617329687 3.3740669228
4 -82.7169659609 -74.7145988990 1.3313502926 1.5204150662
5 -82.9871407570 -74.9847736952 0.2701747961 0.2422590132
6 -82.9381331875 -74.9357661257 0.0490075695 0.0561162023
7 -82.9462710787 -74.9439040169 0.0081378912 0.0060998593
8 -82.9444867849 -74.9421197231 0.0017842938 0.0024782659
9 -82.9446172522 -74.9422501904 0.0001304673 0.0001266480
10 -82.9445035007 -74.9421364389 0.0001137515 0.0002200055
11 -82.9444789306 -74.9421118688 0.0000245701 0.0000712307
12 -82.9444616277 -74.9420945659 0.0000173029 0.0000387234
13 -82.9444541984 -74.9420871366 0.0000074293 0.0000174884
14 -82.9444504451 -74.9420833832 0.0000037533 0.0000085400
15 -82.9444486617 -74.9420815999 0.0000017834 0.0000040763
16 -82.9444477959 -74.9420807341 0.0000008658 0.0000019680
17 -82.9444473790 -74.9420803172 0.0000004169 0.0000009477
18 -82.9444471777 -74.9420801159 0.0000002013 0.0000004572
19 -82.9444470806 -74.9420800188 0.0000000971 0.0000002205
20 -82.9444470337 -74.9420799719 0.0000000469 0.0000001064
21 -82.9444470111 -74.9420799493 0.0000000226 0.0000000513
22 -82.9444470002 -74.9420799384 0.0000000109 0.0000000248
23 -82.9444469949 -74.9420799331 0.0000000053 0.0000000119
24 -82.9444469924 -74.9420799306 0.0000000025 0.0000000058
25 -82.9444469911 -74.9420799293 0.0000000012 0.0000000028
26 -82.9444469906 -74.9420799287 0.0000000006 0.0000000013
27 -82.9444469903 -74.9420799285 0.0000000003 0.0000000006
28 -82.9444469901 -74.9420799283 0.0000000001 0.0000000003
29 -82.9444469901 -74.9420799283 0.0000000001 0.0000000002
30 -82.9444469900 -74.9420799282 0.0000000000 0.0000000001
Density Matrix and Energy convergenced !
Elec Energy/Hartree:
-82.94444699
Total Energy/Hartree:
-74.94207993
G Matrix :
12.32279525 2.41505256 -0.00000000 -0.01100562 -0.00000000 0.38676009 0.38676009
2.41505256 6.79026440 -0.00000000 0.10250210 0.00000000 2.10517231 2.10517231
-0.00000000 -0.00000000 7.22517942 -0.00000000 0.00000000 1.31736496 -1.31736496
-0.01100562 0.10250210 -0.00000000 7.13977644 -0.00000000 1.03218723 1.03218723
-0.00000000 0.00000000 0.00000000 -0.00000000 6.95955815 0.00000000 0.00000000
0.38676009 2.10517231 1.31736496 1.03218723 0.00000000 4.12196353 0.81885512
0.38676009 2.10517231 -1.31736496 1.03218723 0.00000000 0.81885512 4.12196353
F Matrix :
-20.25460017 -5.16378026 -0.00000000 -0.02547945 -0.00000000 -0.85334217 -0.85334217
-5.16378026 -2.41067887 -0.00000000 -0.07438815 0.00000000 -0.80153752 -0.80153752
-0.00000000 -0.00000000 -0.23363989 -0.00000000 0.00000000 -0.35778519 0.35778519
-0.02547945 -0.07438815 -0.00000000 -0.27553531 -0.00000000 -0.32468103 -0.32468103
-0.00000000 0.00000000 0.00000000 -0.00000000 -0.38758672 0.00000000 0.00000000
-0.85334217 -0.80153752 -0.35778519 -0.32468103 0.00000000 -0.41820754 -0.25229077
-0.85334217 -0.80153752 0.35778519 -0.32468103 0.00000000 -0.25229077 -0.41820754
C Matrix :
-0.99443459 -0.23915885 -0.00000000 0.09368325 -0.00000000 0.11163993 0.00000000
-0.02409704 0.88573560 0.00000000 -0.47958588 0.00000000 -0.66957909 -0.00000000
-0.00000000 0.00000000 0.60728484 0.00000000 -0.00000000 0.00000000 0.91923427
-0.00316155 0.08589621 -0.00000000 0.74743140 0.00000000 -0.73848859 0.00000000
0.00000000 -0.00000000 0.00000000 -0.00000000 1.00000000 0.00000000 0.00000000
0.00459374 0.14403956 0.45299774 0.32947116 -0.00000000 0.70984950 -0.73246067
0.00459374 0.14403956 -0.45299774 0.32947116 -0.00000000 0.70984950 0.73246067
Eig Matrix :
-20.26289162 -1.20969737 -0.54796465 -0.43652720 -0.38758672 0.47761872 0.58813928
--------------Pre-process for MP2 and CCSD-----------
Coeff Matrix :
-0.99443459 -0.23915885 -0.00000000 0.09368325 -0.00000000 0.11163993 0.00000000
-0.02409704 0.88573560 0.00000000 -0.47958588 0.00000000 -0.66957909 -0.00000000
-0.00000000 0.00000000 0.60728484 0.00000000 -0.00000000 0.00000000 0.91923427
-0.00316155 0.08589621 -0.00000000 0.74743140 0.00000000 -0.73848859 0.00000000
0.00000000 -0.00000000 0.00000000 -0.00000000 1.00000000 0.00000000 0.00000000
0.00459374 0.14403956 0.45299774 0.32947116 -0.00000000 0.70984950 -0.73246067
0.00459374 0.14403956 -0.45299774 0.32947116 -0.00000000 0.70984950 0.73246067
Fock Matrix based on Atom:
-20.25460017 -5.16378026 -0.00000000 -0.02547945 -0.00000000 -0.85334217 -0.85334217
-5.16378026 -2.41067887 -0.00000000 -0.07438815 0.00000000 -0.80153752 -0.80153752
-0.00000000 -0.00000000 -0.23363989 -0.00000000 0.00000000 -0.35778519 0.35778519
-0.02547945 -0.07438815 -0.00000000 -0.27553531 -0.00000000 -0.32468103 -0.32468103
-0.00000000 0.00000000 0.00000000 -0.00000000 -0.38758672 0.00000000 0.00000000
-0.85334217 -0.80153752 -0.35778519 -0.32468103 0.00000000 -0.41820754 -0.25229077
-0.85334217 -0.80153752 0.35778519 -0.32468103 0.00000000 -0.25229077 -0.41820754
Fock Matrix based on Atom:
-20.26289162 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
-0.00000000 -1.20969737 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
0.00000000 -0.00000000 -0.54796465 -0.00000000 -0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 -0.43652720 0.00000000 0.00000000 -0.00000000
0.00000000 -0.00000000 -0.00000000 0.00000000 -0.38758672 -0.00000000 0.00000000
0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.47761872 -0.00000000
-0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.58813928
Number of electrons:
Nelec= 10.0000000000000
flag1= 1.399999999999995E-004
haidi : ==============================
Begin MP2 Module
==============================
HF /Hartree :
-74.94207993
MP2 correlation Energy /Hartree :
-0.04914964
E-MP2 /Hartree :
-74.99122956
haidi : ==============================
Begin CCSD Module
==============================
Init MP2 CorrE /Hartree :
-0.04914964
Init MP2 Energy /Hartree :
-74.99122956
Iter E_corr Delata_E
1 -0.0629493049 0.0137996687
2 -0.0675539678 0.0046046629
3 -0.0693363085 0.0017823407
4 -0.0700869512 0.0007506427
5 -0.0704174138 0.0003304627
6 -0.0705668630 0.0001494492
7 -0.0706358455 0.0000689825
8 -0.0706682713 0.0000324258
9 -0.0706837796 0.0000155082
10 -0.0706913211 0.0000075415
11 -0.0706950468 0.0000037257
12 -0.0706969146 0.0000018678
13 -0.0706978636 0.0000009490
14 -0.0706983516 0.0000004880
15 -0.0706986051 0.0000002536
16 -0.0706987381 0.0000001330
17 -0.0706988084 0.0000000703
18 -0.0706988457 0.0000000374
19 -0.0706988657 0.0000000200
20 -0.0706988765 0.0000000107
21 -0.0706988823 0.0000000058
22 -0.0706988854 0.0000000031
23 -0.0706988871 0.0000000017
24 -0.0706988881 0.0000000009
25 -0.0706988886 0.0000000005
26 -0.0706988889 0.0000000003
27 -0.0706988890 0.0000000002
28 -0.0706988891 0.0000000001
Total Iteration: 28
CCSD CorrE /Hartree :
-0.07069889
CCSD Energy /Hartree :
-75.01277882
haidi : ==============================
Begin CCSD(T) Module
==============================
End >>12 November 2014 10:56:57.587 AM