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light.f.out
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light.f.out
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p0=0.333333333: 'H' He
p1=0.062500000: Li Be
p2=0.333333333: 'B' 'C' 'N' 'O' 'F' Ne
p3=0.031250000: Na Mg
p4=0.125000000: 'Al' 'Si' 'P' 'S' 'Cl' Ar
p5=0.031250000: K Ca
p6=0.166666667: Sc Ti V Cr Mn Fe Co Ni Cu Zn
p7=0.083333333: Ga 'Ge' 'As' 'Se' 'Br' Kr
p8=0.031250000: Rb Sr
p9=0.125000000: Y Zr Nb Mo Tc Ru Rh Pd Ag Cd
p10=0.083333333: In Sn Sb Te I Xe
p11=0.031250000: Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb
p12=0.083333333: Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
p13=0.031250000: Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No
p0(0)=0.333333333: H
p1(2)=0.333333333: B C N O F
p2(4)=0.125000000: Al Si P S Cl
p3(7)=0.083333333: Ge As Se Br
(0) mol_opt/light/Al2Cl6.in
N = 128, M = 144, core = 40
(1) mol_opt/light/AsH3.in
N = 36, M = 42, core = 14
(2) mol_opt/light/B2H6.in
N = 16, M = 58, core = 2
(3) mol_opt/light/Br2.in
N = 70, M = 54, core = 28
(4) mol_opt/light/C2H5OH.in
N = 26, M = 72, core = 3
(5) mol_opt/light/C6H12.in
N = 48, M = 144, core = 6
(6) mol_opt/light/CCl4.in
N = 74, M = 86, core = 21
(7) mol_opt/light/CH2Cl2.in
N = 42, M = 60, core = 11
(8) mol_opt/light/CH2O.in
N = 16, M = 38, core = 2
(9) mol_opt/light/CH3Cl.in
N = 26, M = 47, core = 6
(10) mol_opt/light/CH3OH.in
N = 18, M = 48, core = 2
(11) mol_opt/light/CH4.in
N = 10, M = 34, core = 1
(12) mol_opt/light/CHCl3.in
N = 58, M = 73, core = 16
(13) mol_opt/light/Cl2.in
N = 34, M = 36, core = 10
(14) mol_opt/light/ClCN.in
N = 30, M = 46, core = 7
(15) mol_opt/light/ClF3.in
N = 44, M = 60, core = 8
(16) mol_opt/light/CO2.in
N = 22, M = 42, core = 3
(17) mol_opt/light/CO.in
N = 14, M = 28, core = 2
(18) mol_opt/light/CS2.in
N = 38, M = 50, core = 11
(19) mol_opt/light/F2.in
N = 18, M = 28, core = 2
(20) mol_opt/light/FOOF.in
N = 34, M = 56, core = 4
(21) mol_opt/light/GeH4.in
N = 36, M = 47, core = 14
(22) mol_opt/light/Gly.in
N = 40, M = 95, core = 5
(23) mol_opt/light/H2CCCH2.in
N = 22, M = 62, core = 3
(24) mol_opt/light/H2CCH2.in
N = 16, M = 48, core = 2
(25) mol_opt/light/H2CCO.in
N = 22, M = 52, core = 3
(26) mol_opt/light/H2CNN.in
N = 22, M = 52, core = 3
(27) mol_opt/light/H2.in
N = 2, M = 10, core = 0
(28) mol_opt/light/H2O.in
N = 10, M = 24, core = 1
(29) mol_opt/light/H2Se.in
N = 36, M = 37, core = 14
(30) mol_opt/light/H2S.in
N = 18, M = 28, core = 5
(31) mol_opt/light/H3CCH3.in
N = 18, M = 58, core = 2
(32) mol_opt/light/H3CCN.in
N = 22, M = 57, core = 3
(33) mol_opt/light/H3CNC.in
N = 22, M = 57, core = 3
(34) mol_opt/light/H3CNCO.in
N = 30, M = 71, core = 4
(35) mol_opt/light/H3CNCS.in
N = 38, M = 75, core = 8
(36) mol_opt/light/H3CNNN.in
N = 30, M = 71, core = 4
(37) mol_opt/light/H6C6.in
N = 42, M = 114, core = 6
(38) mol_opt/light/H8C8.in
N = 56, M = 152, core = 8
(39) mol_opt/light/HBr.in
N = 36, M = 32, core = 14
(40) mol_opt/light/HCCH.in
N = 14, M = 38, core = 2
(41) mol_opt/light/HCl.in
N = 18, M = 23, core = 5
(42) mol_opt/light/HCN.in
N = 14, M = 33, core = 2
(43) mol_opt/light/HFCCCFH.in
N = 38, M = 80, core = 5
(44) mol_opt/light/HF.in
N = 10, M = 19, core = 1
(45) mol_opt/light/HNCO.in
N = 22, M = 47, core = 3
(46) mol_opt/light/HNCS.in
N = 30, M = 51, core = 7
(47) mol_opt/light/HOOH.in
N = 18, M = 38, core = 2
(48) mol_opt/light/N2.in
N = 14, M = 28, core = 2
(49) mol_opt/light/NCCN.in
N = 26, M = 56, core = 4
(50) mol_opt/light/NH3.in
N = 10, M = 29, core = 1
(51) mol_opt/light/P4.in
N = 60, M = 72, core = 20
(52) mol_opt/light/P4S4.in
N = 124, M = 144, core = 40
(53) mol_opt/light/PH3.in
N = 18, M = 33, core = 5
(54) mol_opt/light/quinone.in
N = 56, M = 132, core = 8
(55) mol_opt/light/SiH4.in
N = 18, M = 38, core = 5
(56) mol_opt/light/SiMe4.in
N = 50, M = 134, core = 9
<<< one-electron integrals
<<< add atcv
<<< read solution
(0:0) | -2.6e+00 | -8.3e-01 -3.0e-01 | -8.5e-02 | mol_opt/light/Al2Cl6.in
(0:1) | -1.5e+00 | -5.8e-01 -2.5e-01 | +5.1e-05 | mol_opt/light/AsH3.in
(0:2) | -6.5e+00 | -6.1e-01 -2.9e-01 | -7.1e-02 | mol_opt/light/B2H6.in
(0:3) | -2.5e+00 | -7.8e-01 -2.5e-01 | -1.8e-01 | mol_opt/light/Br2.in
(0:4) | -9.9e+00 | -9.2e-01 -2.1e-01 | +5.8e-02 | mol_opt/light/C2H5OH.in
(0:5) | -9.9e+00 | -7.5e-01 -2.6e-01 | +7.3e-02 | mol_opt/light/C6H12.in
(0:6) | -7.0e+00 | -9.0e-01 -2.8e-01 | -1.1e-01 | mol_opt/light/CCl4.in
(0:7) | -7.0e+00 | -8.2e-01 -2.7e-01 | -4.8e-02 | mol_opt/light/CH2Cl2.in
(0:8) | -1.0e+01 | -9.8e-01 -2.2e-01 | -8.9e-02 | mol_opt/light/CH2O.in
(0:9) | -7.0e+00 | -7.7e-01 -2.5e-01 | -9.6e-03 | mol_opt/light/CH3Cl.in
(0:10) | -9.9e+00 | -9.2e-01 -2.2e-01 | +5.8e-02 | mol_opt/light/CH3OH.in
(0:11) | -9.9e+00 | -6.2e-01 -3.4e-01 | +1.1e-01 | mol_opt/light/CH4.in
(0:12) | -7.0e+00 | -8.7e-01 -2.7e-01 | -8.0e-02 | mol_opt/light/CHCl3.in
(0:13) | -7.0e+00 | -8.5e-01 -2.7e-01 | -1.8e-01 | mol_opt/light/Cl2.in
(0:14) | -7.1e+00 | -8.9e-01 -3.1e-01 | -5.4e-02 | mol_opt/light/ClCN.in
(0:15) | -7.2e+00 | -1.2e+00 -2.9e-01 | -2.2e-01 | mol_opt/light/ClF3.in
(0:16) | -1.0e+01 | -1.1e+00 -3.3e-01 | -1.4e-02 | mol_opt/light/CO2.in
(0:17) | -1.0e+01 | -1.1e+00 -3.2e-01 | -6.8e-02 | mol_opt/light/CO.in
(0:18) | -5.7e+00 | -7.9e-01 -2.5e-01 | -1.0e-01 | mol_opt/light/CS2.in
(0:19) | -2.4e+01 | -1.2e+00 -3.3e-01 | -2.2e-01 | mol_opt/light/F2.in
(0:20) | -1.9e+01 | -1.3e+00 -3.2e-01 | -2.2e-01 | mol_opt/light/FOOF.in
(0:21) | -1.1e+00 | -5.1e-01 -3.0e-01 | +3.4e-02 | mol_opt/light/GeH4.in
(0:22) | -9.9e+00 | -1.0e+00 -1.9e-01 | -2.8e-02 | mol_opt/light/Gly.in
(0:23) | -9.9e+00 | -7.2e-01 -2.4e-01 | -2.1e-02 | mol_opt/light/H2CCCH2.in
(0:24) | -9.9e+00 | -6.9e-01 -2.5e-01 | -2.6e-02 | mol_opt/light/H2CCH2.in
(0:25) | -9.9e+00 | -1.0e+00 -2.2e-01 | -8.0e-02 | mol_opt/light/H2CCO.in
(0:26) | -9.9e+00 | -1.0e+00 -1.9e-01 | -8.9e-02 | mol_opt/light/H2CNN.in
(0:27) | | -3.8e-01 -3.8e-01 | +8.1e-02 | mol_opt/light/H2.in
(0:28) | -1.9e+01 | -9.0e-01 -2.3e-01 | +5.2e-02 | mol_opt/light/H2O.in
(0:29) | -2.0e+00 | -6.5e-01 -2.1e-01 | -2.3e-02 | mol_opt/light/H2Se.in
(0:30) | -5.7e+00 | -6.7e-01 -2.2e-01 | -3.6e-03 | mol_opt/light/H2S.in
(0:31) | -9.9e+00 | -6.8e-01 -3.0e-01 | +9.3e-02 | mol_opt/light/H3CCH3.in
(0:32) | -9.9e+00 | -8.3e-01 -3.0e-01 | -4.4e-03 | mol_opt/light/H3CCN.in
(0:33) | -9.9e+00 | -8.7e-01 -2.5e-01 | -8.9e-03 | mol_opt/light/H3CNC.in
(0:34) | -9.9e+00 | -1.0e+00 -2.4e-01 | -1.5e-02 | mol_opt/light/H3CNCO.in
(0:35) | -5.7e+00 | -8.9e-01 -2.2e-01 | -5.1e-02 | mol_opt/light/H3CNCS.in
(0:36) | -9.9e+00 | -1.1e+00 -2.2e-01 | -6.0e-02 | mol_opt/light/H3CNNN.in
(0:37) | -9.9e+00 | -7.8e-01 -2.3e-01 | -3.8e-02 | mol_opt/light/H6C6.in
(0:38) | -9.9e+00 | -8.6e-01 -2.2e-01 | +4.0e-02 | mol_opt/light/H8C8.in
(0:39) | -2.5e+00 | -7.3e-01 -2.7e-01 | -3.4e-02 | mol_opt/light/HBr.in
(0:40) | -9.9e+00 | -6.8e-01 -2.6e-01 | +3.1e-03 | mol_opt/light/HCCH.in
(0:41) | -7.0e+00 | -7.7e-01 -2.9e-01 | -1.1e-02 | mol_opt/light/HCl.in
(0:42) | -9.9e+00 | -8.5e-01 -3.3e-01 | -2.7e-02 | mol_opt/light/HCN.in
(0:43) | -9.9e+00 | -1.1e+00 -2.5e-01 | -6.0e-02 | mol_opt/light/HFCCCFH.in
(0:44) | -2.4e+01 | -1.1e+00 -3.2e-01 | +4.3e-02 | mol_opt/light/HF.in
(0:45) | -1.0e+01 | -1.0e+00 -2.7e-01 | -3.0e-02 | mol_opt/light/HNCO.in
(0:46) | -5.7e+00 | -8.8e-01 -2.4e-01 | -7.3e-02 | mol_opt/light/HNCS.in
(0:47) | -1.9e+01 | -1.0e+00 -2.2e-01 | -3.8e-02 | mol_opt/light/HOOH.in
(0:48) | -1.4e+01 | -1.0e+00 -3.6e-01 | -6.2e-02 | mol_opt/light/N2.in
(0:49) | -1.0e+01 | -9.1e-01 -3.5e-01 | -1.4e-01 | mol_opt/light/NCCN.in
(0:50) | -1.4e+01 | -7.6e-01 -2.1e-01 | +7.0e-02 | mol_opt/light/NH3.in
(0:51) | -4.5e+00 | -7.4e-01 -2.4e-01 | -5.8e-02 | mol_opt/light/P4.in
(0:52) | -4.6e+00 | -7.7e-01 -2.1e-01 | -1.1e-01 | mol_opt/light/P4S4.in
(0:53) | -4.5e+00 | -5.8e-01 -2.5e-01 | +8.5e-03 | mol_opt/light/PH3.in
(0:54) | -9.9e+00 | -9.8e-01 -2.3e-01 | -1.7e-01 | mol_opt/light/quinone.in
(0:55) | -3.5e+00 | -4.9e-01 -3.1e-01 | +2.5e-02 | mol_opt/light/SiH4.in
(0:56) | -3.4e+00 | -6.4e-01 -2.6e-01 | +7.2e-02 | mol_opt/light/SiMe4.in
check=1
f(energy) f(overlap) max. overlap. d.
mol_opt/light/Al2Cl6.in : 0.026464849768267 0.037063889032861 0.002472286997330 (0) #0
mol_opt/light/AsH3.in : 0.004065250856668 0.005758923368385 0.001685597085475 (0) #1
mol_opt/light/B2H6.in : 0.007131075895901 0.009424959761639 0.001077654264274 (0) #2
mol_opt/light/Br2.in : 0.013472257922430 0.014335750954642 0.001247144556202 (0) #3
mol_opt/light/C2H5OH.in : 0.007166022788403 0.007328321746722 0.001067746619520 (0) #4
mol_opt/light/C6H12.in : 0.009556867993827 0.008886299606039 0.000503310525474 (0) #5
mol_opt/light/CCl4.in : 0.025920131584337 0.027660113309520 0.001963882102009 (0) #6
mol_opt/light/CH2Cl2.in : 0.009077297286890 0.008401599267219 0.000727202827846 (0) #7
mol_opt/light/CH2O.in : 0.005360881073090 0.006745706836997 0.002037455432143 (0) #8
mol_opt/light/CH3Cl.in : 0.004690281001592 0.004276642672275 0.000491147873154 (0) #9
mol_opt/light/CH3OH.in : 0.004458897843273 0.004148816652173 0.001038239023604 (0) #10
mol_opt/light/CH4.in : 0.004223269108528 0.005253154733457 0.000682442985062 (0) #11
mol_opt/light/CHCl3.in : 0.016264567618459 0.016245025273805 0.001268816618035 (0) #12
mol_opt/light/Cl2.in : 0.010951812182144 0.010313818998414 0.000940985816509 (0) #13
mol_opt/light/ClCN.in : 0.016405964573770 0.026696512229759 0.004009970507912 (0) #14
mol_opt/light/ClF3.in : 0.025040587771155 0.028301539188452 0.004103195058339 (0) #15
mol_opt/light/CO2.in : 0.014772763639977 0.018599373698955 0.003318289386356 (0) #16
mol_opt/light/CO.in : 0.010069297816877 0.009525305883853 0.002193626581507 (0) #17
mol_opt/light/CS2.in : 0.010118138290369 0.011089518789611 0.001020773407225 (0) #18
mol_opt/light/F2.in : 0.015541136604567 0.008558800643164 0.000833616419305 (0) #19
mol_opt/light/FOOF.in : 0.040968356575443 0.088839776785125 0.019242757765528 (0) #20
mol_opt/light/GeH4.in : 0.002372447197247 0.002164496733576 0.000326781347514 (0) #21
mol_opt/light/Gly.in : 0.020923821430238 0.028322320499284 0.005305142929451 (0) #22
mol_opt/light/H2CCCH2.in : 0.005955158292299 0.006474781987775 0.000718093125671 (0) #23
mol_opt/light/H2CCH2.in : 0.003564841038823 0.002915873188967 0.000397791292767 (0) #24
mol_opt/light/H2CCO.in : 0.012561540674076 0.021100890427643 0.006182478569290 (0) #25
mol_opt/light/H2CNN.in : 0.007451770119116 0.009666655014880 0.002679937087997 (0) #26
mol_opt/light/H2.in : 0.000313681828056 0.000179602589690 0.000089805327343 (0) #27
mol_opt/light/H2O.in : 0.005663082324212 0.007222141320873 0.001817091595129 (0) #28
mol_opt/light/H2Se.in : 0.003924048261325 0.005022015226907 0.001237610851222 (0) #29
mol_opt/light/H2S.in : 0.003295249742175 0.003809969157459 0.000880005253817 (0) #30
mol_opt/light/H3CCH3.in : 0.005113901090482 0.005650142952413 0.000590034225522 (0) #31
mol_opt/light/H3CCN.in : 0.012921822849020 0.022099884634161 0.004242970877161 (0) #32
mol_opt/light/H3CNC.in : 0.009145846105011 0.007372147744943 0.001464059174391 (0) #33
mol_opt/light/H3CNCO.in : 0.014360152916897 0.019109090975569 0.003576377199886 (0) #34
mol_opt/light/H3CNCS.in : 0.011159993372621 0.016535981040095 0.003184388039594 (0) #35
mol_opt/light/H3CNNN.in : 0.010724247712816 0.012332047027399 0.002147925923652 (0) #36
mol_opt/light/H6C6.in : 0.006546215451450 0.004513663849929 0.000239733959842 (0) #37
mol_opt/light/H8C8.in : 0.010307654558566 0.006789244419819 0.000314207254473 (0) #38
mol_opt/light/HBr.in : 0.004800144716247 0.005357897547665 0.000929765187934 (0) #39
mol_opt/light/HCCH.in : 0.006236309652831 0.004956736696401 0.001531647410936 (0) #40
mol_opt/light/HCl.in : 0.003348894202219 0.003306775657260 0.000604670674493 (0) #41
mol_opt/light/HCN.in : 0.009697855062997 0.016022255359326 0.003061945731782 (0) #42
mol_opt/light/HFCCCFH.in : 0.015740249169401 0.022827575893293 0.003770627736128 (0) #43
mol_opt/light/HF.in : 0.002185102125496 0.001643265479965 0.000649961353330 (0) #44
mol_opt/light/HNCO.in : 0.016395458341700 0.024956297801101 0.004595453947099 (0) #45
mol_opt/light/HNCS.in : 0.011546851962853 0.016506675272449 0.003150384394268 (0) #46
mol_opt/light/HOOH.in : 0.004662556729646 0.003114346125737 0.000360510449077 (0) #47
mol_opt/light/N2.in : 0.006186306958297 0.003465548407956 0.000554783632419 (0) #48
mol_opt/light/NCCN.in : 0.020417994395697 0.035587387965163 0.005888281859372 (0) #49
mol_opt/light/NH3.in : 0.010085740355704 0.014613888418059 0.002469273910370 (0) #50
mol_opt/light/P4.in : 0.043601443124815 0.075124982708017 0.007207457211420 (0) #51
mol_opt/light/P4S4.in : 0.043419252904040 0.067178087619822 0.003654729828484 (0) #52
mol_opt/light/PH3.in : 0.003923010303647 0.005032703543972 0.001332243804886 (0) #53
mol_opt/light/quinone.in : 0.019035363601223 0.026552682557790 0.005465085924723 (0) #54
mol_opt/light/SiH4.in : 0.002328746752940 0.002087766414171 0.000331654534063 (0) #55
mol_opt/light/SiMe4.in : 0.025422093116475 0.037331152828490 0.001644961014665 (0) #56
linear regression
atom 1 : -0.000242417379338 -0.000833472259926
atom 5 : 0.004292790085965 0.007212896660596
atom 6 : 0.001905851980932 0.002520437168515
atom 7 : 0.005245202206452 0.007894826095778
atom 8 : 0.006490281506588 0.011341266417970
atom 9 : 0.007717510296853 0.011573100272728
atom 13 : -0.002604547707622 0.002460288211291
atom 14 : 0.012003055007549 0.021336363363705
atom 15 : 0.009724167990228 0.016690847102872
atom 16 : 0.001989718929972 0.001621715452521
atom 17 : 0.005278990863918 0.005357218768380
atom 32 : 0.003342116714600 0.005498385773278
atom 33 : 0.004792502994683 0.008259340148161
atom 34 : 0.004408883020001 0.006688959746758
atom 35 : 0.006397415588089 0.006972574343375
Σe^2/Σf^2 : 0.063289544989440 0.153746570398493