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light.opt.out
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light.opt.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
(1:0) | -7.2e+00 | -1.2e+00 -2.9e-01 | -2.2e-01 | mol_opt/light/ClF3.in
(1:1) | -1.0e+01 | -1.1e+00 -3.3e-01 | -1.4e-02 | mol_opt/light/CO2.in
(1:2) | -1.0e+01 | -1.1e+00 -3.2e-01 | -6.8e-02 | mol_opt/light/CO.in
(1:3) | -5.7e+00 | -7.9e-01 -2.5e-01 | -1.0e-01 | mol_opt/light/CS2.in
(1:4) | -2.4e+01 | -1.2e+00 -3.3e-01 | -2.2e-01 | mol_opt/light/F2.in
(1:5) | -1.9e+01 | -1.3e+00 -3.2e-01 | -2.2e-01 | mol_opt/light/FOOF.in
(1:6) | -1.1e+00 | -5.1e-01 -3.0e-01 | +3.4e-02 | mol_opt/light/GeH4.in
(1:7) | -9.9e+00 | -1.0e+00 -1.9e-01 | -2.8e-02 | mol_opt/light/Gly.in
(1:8) | -9.9e+00 | -7.2e-01 -2.4e-01 | -2.1e-02 | mol_opt/light/H2CCCH2.in
(1:9) | -9.9e+00 | -6.9e-01 -2.5e-01 | -2.6e-02 | mol_opt/light/H2CCH2.in
(1:10) | -9.9e+00 | -1.0e+00 -2.2e-01 | -8.0e-02 | mol_opt/light/H2CCO.in
(1:11) | -9.9e+00 | -1.0e+00 -1.9e-01 | -8.9e-02 | mol_opt/light/H2CNN.in
(1:12) | | -3.8e-01 -3.8e-01 | +8.1e-02 | mol_opt/light/H2.in
(1:13) | -1.9e+01 | -9.0e-01 -2.3e-01 | +5.2e-02 | mol_opt/light/H2O.in
(2:0) | -2.0e+00 | -6.5e-01 -2.1e-01 | -2.3e-02 | mol_opt/light/H2Se.in
(2:1) | -5.7e+00 | -6.7e-01 -2.2e-01 | -3.6e-03 | mol_opt/light/H2S.in
(2:2) | -9.9e+00 | -6.8e-01 -3.0e-01 | +9.3e-02 | mol_opt/light/H3CCH3.in
(2:3) | -9.9e+00 | -8.3e-01 -3.0e-01 | -4.4e-03 | mol_opt/light/H3CCN.in
(2:4) | -9.9e+00 | -8.7e-01 -2.5e-01 | -8.9e-03 | mol_opt/light/H3CNC.in
(2:5) | -9.9e+00 | -1.0e+00 -2.4e-01 | -1.5e-02 | mol_opt/light/H3CNCO.in
(2:6) | -5.7e+00 | -8.9e-01 -2.2e-01 | -5.1e-02 | mol_opt/light/H3CNCS.in
(2:7) | -9.9e+00 | -1.1e+00 -2.2e-01 | -6.0e-02 | mol_opt/light/H3CNNN.in
(2:8) | -9.9e+00 | -7.8e-01 -2.3e-01 | -3.8e-02 | mol_opt/light/H6C6.in
(2:9) | -9.9e+00 | -8.6e-01 -2.2e-01 | +4.0e-02 | mol_opt/light/H8C8.in
(2:10) | -2.5e+00 | -7.3e-01 -2.7e-01 | -3.4e-02 | mol_opt/light/HBr.in
(2:11) | -9.9e+00 | -6.8e-01 -2.6e-01 | +3.1e-03 | mol_opt/light/HCCH.in
(2:12) | -7.0e+00 | -7.7e-01 -2.9e-01 | -1.1e-02 | mol_opt/light/HCl.in
(2:13) | -9.9e+00 | -8.5e-01 -3.3e-01 | -2.7e-02 | mol_opt/light/HCN.in
(3:0) | -9.9e+00 | -1.1e+00 -2.5e-01 | -6.0e-02 | mol_opt/light/HFCCCFH.in
(3:1) | -2.4e+01 | -1.1e+00 -3.2e-01 | +4.3e-02 | mol_opt/light/HF.in
(3:2) | -1.0e+01 | -1.0e+00 -2.7e-01 | -3.0e-02 | mol_opt/light/HNCO.in
(3:3) | -5.7e+00 | -8.8e-01 -2.4e-01 | -7.3e-02 | mol_opt/light/HNCS.in
(3:4) | -1.9e+01 | -1.0e+00 -2.2e-01 | -3.8e-02 | mol_opt/light/HOOH.in
(3:5) | -1.4e+01 | -1.0e+00 -3.6e-01 | -6.2e-02 | mol_opt/light/N2.in
(3:6) | -1.0e+01 | -9.1e-01 -3.5e-01 | -1.4e-01 | mol_opt/light/NCCN.in
(3:7) | -1.4e+01 | -7.6e-01 -2.1e-01 | +7.0e-02 | mol_opt/light/NH3.in
(3:8) | -4.5e+00 | -7.4e-01 -2.4e-01 | -5.8e-02 | mol_opt/light/P4.in
(3:9) | -4.6e+00 | -7.7e-01 -2.1e-01 | -1.1e-01 | mol_opt/light/P4S4.in
(3:10) | -4.5e+00 | -5.8e-01 -2.5e-01 | +8.5e-03 | mol_opt/light/PH3.in
(3:11) | -9.9e+00 | -9.8e-01 -2.3e-01 | -1.7e-01 | mol_opt/light/quinone.in
(3:12) | -3.5e+00 | -4.9e-01 -3.1e-01 | +2.5e-02 | mol_opt/light/SiH4.in
(3:13) | -3.4e+00 | -6.4e-01 -2.6e-01 | +7.2e-02 | mol_opt/light/SiMe4.in
o:128,1.000000e-05
o1:32,1.000000e-06,3.000000e+00,1.250000e-01,1.000000e-03
a: 0.333333333333333 0.333333333333333 0.125000000000000 0.083333333333333
k= 0 E= 0.904400824521080 mg=9.427628e-02
it: 1 g1:+1.275215e-01 h:+3.000000e+00 d:-4.250715e-02 e:+9.044008e-01
it: 2 g1:-4.843063e-02 h:+4.139353e+00 d:+1.170005e-02 e:+9.027232e-01
it: 3 g1:-9.241040e-05 h:+4.131454e+00 d:+2.236752e-05 e:+9.024393e-01
a: 0.338376146660358 0.337795849039861 0.122187244861695 0.082898156101571
k= 1 E= 0.902439279547357 mg=7.680891e-02
it: 1 g1:+7.451062e-02 h:+4.134279e+00 d:-1.802264e-02 e:+9.024393e-01
it: 2 g1:+2.316083e-02 h:+2.849183e+00 d:-8.128937e-03 e:+9.015593e-01
it: 3 g1:+3.878568e-05 h:+2.844411e+00 d:-1.363575e-05 e:+9.014650e-01
a: 0.340298449172867 0.334047202812575 0.119555463880630 0.082291905927429
k= 2 E= 0.901465033095979 mg=3.376815e-02
it: 1 g1:+3.704898e-02 h:+2.842960e+00 d:-1.303184e-02 e:+9.014650e-01
it: 2 g1:+1.211461e-02 h:+1.913343e+00 d:-6.331645e-03 e:+9.011449e-01
it: 3 g1:+6.019826e-05 h:+1.903836e+00 d:-3.161946e-05 e:+9.011063e-01
a: 0.336501956056537 0.334596006804750 0.118145413685147 0.081445656479053
k= 3 E= 0.901106345572528 mg=1.846199e-02
it: 1 g1:+1.880133e-02 h:+1.900735e+00 d:-9.891609e-03 e:+9.011063e-01
it: 2 g1:+1.755278e-02 h:+1.262225e-01 d:-1.250000e-01 e:+9.009266e-01
it: 3 g1:+3.824151e-03 h:+1.098291e-01 d:-3.481912e-02 e:+8.996290e-01
it: 4 g1:+6.334051e-04 h:+9.163775e-02 d:-6.912055e-03 e:+8.995522e-01
it: 5 g1:+3.061396e-05 h:+8.720868e-02 d:-3.510426e-04 e:+8.995499e-01
a: 0.337551804133848 0.334055431737375 0.118634418271939 0.068240976010382
k= 4 E= 0.899549865158844 mg=1.375087e-02
it: 1 g1:+1.647165e-02 h:+8.645202e-02 d:-1.250000e-01 e:+8.995499e-01
it: 2 g1:-8.861128e-01 h:+7.220675e+00 d:+1.227188e-01 e:+9.538122e-01
it: 3 g1:+7.281101e-05 h:+7.221269e+00 d:-1.008286e-05 e:+8.995310e-01
a: 0.337132939026024 0.334695021694096 0.118660468831337 0.068238638117020
k= 5 E= 0.899530993917706 mg=4.331669e-03
it: 1 g1:+5.206577e-03 h:+7.189270e+00 d:-7.242150e-04 e:+8.995310e-01
it: 2 g1:+1.982908e-03 h:+4.451259e+00 d:-4.454713e-04 e:+8.995284e-01
a: 0.336770295983167 0.334595880720508 0.118701273168888 0.068234386739980
k= 6 E= 0.899527948849689 mg=5.553701e-04
it: 1 g1:+6.569163e-04 h:+4.450109e+00 d:-1.476180e-04 e:+8.995279e-01
it: 2 g1:+4.575496e-04 h:+1.350558e+00 d:-3.387857e-04 e:+8.995279e-01
a: 0.336795408130213 0.334603829161390 0.118751454995710 0.068218856199991
k= 7 E= 0.899527789092003 mg=2.868946e-04
it: 1 g1:+2.918595e-04 h:+1.350688e+00 d:-2.160821e-04 e:+8.995278e-01
it: 2 g1:+2.630800e-04 h:+1.331879e-01 d:-1.975254e-03 e:+8.995277e-01
a: 0.336793018442345 0.334548255601734 0.118746034494423 0.068069991803964
k= 8 E= 0.899527469001735 mg=1.438884e-03
it: 1 g1:+1.448790e-03 h:+1.329613e-01 d:-1.089633e-02 e:+8.995275e-01
it: 2 g1:-9.580609e-02 h:+8.925475e+00 d:+1.073400e-02 e:+9.000410e-01
it: 3 g1:+4.477071e-06 h:+8.925892e+00 d:-5.015825e-07 e:+8.995274e-01
a: 0.336791810396912 0.334602359459107 0.118744340344789 0.068069172503205
k= 9 E= 0.899527351051083 mg=1.062165e-04
it: 1 g1:+1.328128e-04 h:+8.898312e+00 d:-1.492562e-05 e:+8.995274e-01
it: 2 g1:+1.167276e-04 h:+1.077692e+00 d:-1.083126e-04 e:+8.995273e-01
a: 0.336772238186402 0.334601933062307 0.118738907287388 0.068062463584973
k= 10 E= 0.899527342867174 mg=1.575265e-04
it: 1 g1:+1.083098e-04 h:+1.077666e+00 d:-1.005041e-04 e:+8.995273e-01
it: 2 g1:+8.319915e-05 h:+2.498469e-01 d:-3.330006e-04 e:+8.995273e-01
a: 0.336787217351747 0.334599501584341 0.118725727044966 0.068034113290461
k= 11 E= 0.899527319389035 mg=2.159116e-04
it: 1 g1:+9.828944e-05 h:+2.498036e-01 d:-3.934670e-04 e:+8.995273e-01
it: 2 g1:+4.985312e-05 h:+1.231014e-01 d:-4.049761e-04 e:+8.995273e-01
a: 0.336782664397175 0.334601948457996 0.118740483116774 0.067980485332683
k= 12 E= 0.899527280145429 mg=6.569159e-06
converged (k = 12)
f:S
rel=0, fn=0
0.336782664397175 1-2
0.334601948457996 5-10
0.118740483116774 13-18
0.067980485332683 31-36