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HCCCONH2.out
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>$molecule
> cartesian
> 6 -0.90107914 0.19113895 -0.00697434
> 6 0.51338372 0.57831822 -0.00668307
> 8 0.86358470 1.74845281 0.01413487
> 7 1.37130231 -0.48922321 -0.04440045
> 1 1.02698718 -1.44231626 0.02320836
> 1 2.37125975 -0.31128233 0.01591542
> 6 -2.09541241 -0.03819598 -0.00018581
> 1 -3.15002611 -0.23689220 0.00498503
>$end
#control
vectors = mol/HCCCONH2.vec
aaar = 0
finite_nuclei = 0
print = 4
basis = basis/L1_b2.in
#
N = 36 (18 + 18)
M = 85
<<< one-electron integrals
<<< two-electron integrals
write coefficients to 'mol/HCCCONH2.vec'
mos>[Molden Format]
mos>[Atoms] AU
mos> C 1 6 -1.70279283 0.36120028 -0.01317960
mos> C 2 6 0.97015465 1.09286308 -0.01262917
mos> O 3 8 1.63193860 3.30409703 0.02671103
mos> N 4 7 2.59138585 -0.92449790 -0.08390470
mos> H 5 1 1.94072455 -2.72558278 0.04385744
mos> H 6 1 4.48103159 -0.58823837 0.03007579
mos> C 7 6 -3.95975566 -0.07217994 -0.00035113
mos> H 8 1 -5.95268676 -0.44766139 0.00942034
mos>[5D]
mos>[GTO]
mos> 1
mos> s 10
mos> 1.4657136269e+04 2.7464506187e-04
mos> 1.9928099416e+03 2.3252184697e-03
mos> 4.5531596465e+02 1.1524621068e-02
mos> 1.3337203706e+02 4.3563764762e-02
mos> 4.5506629502e+01 1.2829091474e-01
mos> 1.7176427058e+01 2.8206575592e-01
mos> 6.9499095309e+00 4.0383625519e-01
mos> 2.9248335429e+00 2.6574390643e-01
mos> 1.0378725516e+00 2.5772934319e-02
mos> 4.8116914382e-01 -2.0666778097e-02
mos> s 11
mos> 1.4657136269e+04 -7.5240342265e-05
mos> 1.9928099416e+03 -6.3774508313e-04
mos> 4.5531596465e+02 -3.1820361915e-03
mos> 1.3337203706e+02 -1.2243571555e-02
mos> 4.5506629502e+01 -3.7906315006e-02
mos> 1.7176427058e+01 -9.2820453966e-02
mos> 6.9499095309e+00 -1.7812611668e-01
mos> 2.9248335429e+00 -2.1233906801e-01
mos> 1.0378725516e+00 3.3260596145e-01
mos> 4.8116914382e-01 6.9156744672e-01
mos> 2.0530398825e-01 1.6698826309e-01
mos> s 12
mos> 1.4657136269e+04 5.9872062898e-05
mos> 1.9928099416e+03 5.0878003264e-04
mos> 4.5531596465e+02 2.5319967313e-03
mos> 1.3337203706e+02 9.8268259409e-03
mos> 4.5506629502e+01 3.0501123904e-02
mos> 1.7176427058e+01 7.6686523052e-02
mos> 6.9499095309e+00 1.5365539700e-01
mos> 2.9248335429e+00 2.1075568506e-01
mos> 1.0378725516e+00 -7.5321715585e-01
mos> 4.8116914382e-01 -7.4741706763e-01
mos> 2.0530398825e-01 1.0613305175e+00
mos> 8.7719663803e-02 4.7185027382e-01
mos> p 6
mos> 5.0959331754e+01 4.7326032835e-03
mos> 1.1226465355e+01 3.6275823711e-02
mos> 3.4036137820e+00 1.5070427727e-01
mos> 1.2168412294e+00 4.5302516325e-01
mos> 4.6983555572e-01 4.5415913279e-01
mos> 1.8610689257e-01 7.3007706062e-02
mos> p 7
mos> 5.0959331754e+01 -3.5065579738e-03
mos> 1.1226465355e+01 -2.7968323171e-02
mos> 3.4036137820e+00 -1.2180963789e-01
mos> 1.2168412294e+00 -4.4662892385e-01
mos> 4.6983555572e-01 -6.1894955301e-02
mos> 1.8610689257e-01 7.6881759747e-01
mos> 7.3449236061e-02 3.1415546916e-01
mos> d 2
mos> 1.3468259127e+00 4.4753092192e-01
mos> 3.8740951708e-01 6.8879142407e-01
mos>
mos> 2
mos> s 10
mos> 1.4657136269e+04 2.7464506187e-04
mos> 1.9928099416e+03 2.3252184697e-03
mos> 4.5531596465e+02 1.1524621068e-02
mos> 1.3337203706e+02 4.3563764762e-02
mos> 4.5506629502e+01 1.2829091474e-01
mos> 1.7176427058e+01 2.8206575592e-01
mos> 6.9499095309e+00 4.0383625519e-01
mos> 2.9248335429e+00 2.6574390643e-01
mos> 1.0378725516e+00 2.5772934319e-02
mos> 4.8116914382e-01 -2.0666778097e-02
mos> s 11
mos> 1.4657136269e+04 -7.5240342265e-05
mos> 1.9928099416e+03 -6.3774508313e-04
mos> 4.5531596465e+02 -3.1820361915e-03
mos> 1.3337203706e+02 -1.2243571555e-02
mos> 4.5506629502e+01 -3.7906315006e-02
mos> 1.7176427058e+01 -9.2820453966e-02
mos> 6.9499095309e+00 -1.7812611668e-01
mos> 2.9248335429e+00 -2.1233906801e-01
mos> 1.0378725516e+00 3.3260596145e-01
mos> 4.8116914382e-01 6.9156744672e-01
mos> 2.0530398825e-01 1.6698826309e-01
mos> s 12
mos> 1.4657136269e+04 5.9872062898e-05
mos> 1.9928099416e+03 5.0878003264e-04
mos> 4.5531596465e+02 2.5319967313e-03
mos> 1.3337203706e+02 9.8268259409e-03
mos> 4.5506629502e+01 3.0501123904e-02
mos> 1.7176427058e+01 7.6686523052e-02
mos> 6.9499095309e+00 1.5365539700e-01
mos> 2.9248335429e+00 2.1075568506e-01
mos> 1.0378725516e+00 -7.5321715585e-01
mos> 4.8116914382e-01 -7.4741706763e-01
mos> 2.0530398825e-01 1.0613305175e+00
mos> 8.7719663803e-02 4.7185027382e-01
mos> p 6
mos> 5.0959331754e+01 4.7326032835e-03
mos> 1.1226465355e+01 3.6275823711e-02
mos> 3.4036137820e+00 1.5070427727e-01
mos> 1.2168412294e+00 4.5302516325e-01
mos> 4.6983555572e-01 4.5415913279e-01
mos> 1.8610689257e-01 7.3007706062e-02
mos> p 7
mos> 5.0959331754e+01 -3.5065579738e-03
mos> 1.1226465355e+01 -2.7968323171e-02
mos> 3.4036137820e+00 -1.2180963789e-01
mos> 1.2168412294e+00 -4.4662892385e-01
mos> 4.6983555572e-01 -6.1894955301e-02
mos> 1.8610689257e-01 7.6881759747e-01
mos> 7.3449236061e-02 3.1415546916e-01
mos> d 2
mos> 1.3468259127e+00 4.4753092192e-01
mos> 3.8740951708e-01 6.8879142407e-01
mos>
mos> 3
mos> s 10
mos> 2.7017105079e+04 2.6573399853e-04
mos> 3.6732982651e+03 2.2502139743e-03
mos> 8.3927000806e+02 1.1163099807e-02
mos> 2.4584406259e+02 4.2332793469e-02
mos> 8.3917604444e+01 1.2566973576e-01
mos> 3.1740827201e+01 2.7958603092e-01
mos> 1.2897287704e+01 4.0323967466e-01
mos> 5.4530068411e+00 2.6742951657e-01
mos> 1.9887949222e+00 2.9103185288e-02
mos> 8.9863475176e-01 -1.7567144237e-02
mos> s 11
mos> 2.7017105079e+04 -7.6390757950e-05
mos> 3.6732982651e+03 -6.4715620562e-04
mos> 8.3927000806e+02 -3.2360628521e-03
mos> 2.4584406259e+02 -1.2474619467e-02
mos> 8.3917604444e+01 -3.9083129965e-02
mos> 3.1740827201e+01 -9.6951172327e-02
mos> 1.2897287704e+01 -1.8842011044e-01
mos> 5.4530068411e+00 -2.0662294890e-01
mos> 1.9887949222e+00 3.3617651905e-01
mos> 8.9863475176e-01 6.8150615541e-01
mos> 3.8003995432e-01 1.7614031425e-01
mos> s 12
mos> 2.7017105079e+04 6.0975365926e-05
mos> 3.6732982651e+03 5.1711876854e-04
mos> 8.3927000806e+02 2.5856460248e-03
mos> 2.4584406259e+02 1.0022982384e-02
mos> 8.3917604444e+01 3.1674469572e-02
mos> 3.1740827201e+01 8.0331487625e-02
mos> 1.2897287704e+01 1.6634086109e-01
mos> 5.4530068411e+00 2.0057545015e-01
mos> 1.9887949222e+00 -7.5602906922e-01
mos> 8.9863475176e-01 -7.2382969191e-01
mos> 3.8003995432e-01 1.0425353970e+00
mos> 1.5925266872e-01 4.6782383125e-01
mos> p 6
mos> 9.0902197828e+01 5.3860973339e-03
mos> 2.0092830185e+01 4.1997765320e-02
mos> 6.1753441383e+00 1.7564665867e-01
mos> 2.2222760695e+00 4.6238842592e-01
mos> 8.4733783709e-01 4.2538082001e-01
mos> 3.2509073401e-01 7.2992640995e-02
mos> p 7
mos> 9.0902197828e+01 -3.9605560793e-03
mos> 2.0092830185e+01 -3.1705578812e-02
mos> 6.1753441383e+00 -1.4336237097e-01
mos> 2.2222760695e+00 -4.2861814755e-01
mos> 8.4733783709e-01 -1.7393656058e-03
mos> 3.2509073401e-01 7.3842364772e-01
mos> 1.2249898840e-01 3.1243606758e-01
mos> d 2
mos> 2.6546482406e+00 4.5391327573e-01
mos> 7.3749508728e-01 6.8914429705e-01
mos>
mos> 4
mos> s 10
mos> 2.0380048981e+04 2.6941715448e-04
mos> 2.7709093146e+03 2.2812216025e-03
mos> 6.3309424247e+02 1.1312685138e-02
mos> 1.8544870864e+02 4.2843651465e-02
mos> 6.3290769019e+01 1.2676741556e-01
mos> 2.3917745814e+01 2.8068141502e-01
mos> 9.7009369828e+00 4.0378379209e-01
mos> 4.0931539659e+00 2.6720636940e-01
mos> 1.4763177989e+00 2.6992900198e-02
mos> 6.7318618526e-01 -1.9735099114e-02
mos> s 11
mos> 2.0380048981e+04 -7.6186276776e-05
mos> 2.7709093146e+03 -6.4560344267e-04
mos> 6.3309424247e+02 -3.2252514577e-03
mos> 1.8544870864e+02 -1.2426350999e-02
mos> 6.3290769019e+01 -3.8747323099e-02
mos> 2.3917745814e+01 -9.5677425889e-02
mos> 9.7009369828e+00 -1.8531530062e-01
mos> 4.0931539659e+00 -2.1130995513e-01
mos> 1.4763177989e+00 3.4782513756e-01
mos> 6.7318618526e-01 6.8444865159e-01
mos> 2.8563599890e-01 1.6298859069e-01
mos> s 12
mos> 2.0380048981e+04 6.0464008873e-05
mos> 2.7709093146e+03 5.1332807596e-04
mos> 6.3309424247e+02 2.5608484655e-03
mos> 1.8544870864e+02 9.9378781876e-03
mos> 6.3290769019e+01 3.1158839683e-02
mos> 2.3917745814e+01 7.8829802045e-02
mos> 9.7009369828e+00 1.6111351363e-01
mos> 4.0931539659e+00 2.0634453231e-01
mos> 1.4763177989e+00 -7.7236056076e-01
mos> 6.7318618526e-01 -7.0910519914e-01
mos> 2.8563599890e-01 1.0530814735e+00
mos> 1.2090933554e-01 4.6108159692e-01
mos> p 6
mos> 7.1824439104e+01 4.8960904397e-03
mos> 1.5869503456e+01 3.8125318894e-02
mos> 4.8534758782e+00 1.5988660820e-01
mos> 1.7442134693e+00 4.5578120258e-01
mos> 6.7265403108e-01 4.4304232385e-01
mos> 2.6427632291e-01 7.4071437933e-02
mos> p 7
mos> 7.1824439104e+01 -3.6646981035e-03
mos> 1.5869503456e+01 -2.9578553669e-02
mos> 4.8534758782e+00 -1.3193556491e-01
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