RHF energy = -25.12533182925685 MO energy = [-7.6868502 -0.64688797 -0.34489158 0.05872278 0.05872278 0.25631064 0.39427116 0.49681741 0.49681741 0.53476346 0.79461489 0.86978366 0.86978366 0.90295643 0.90295643 1.36514406 1.83919955 1.83919955 2.43213373] MO coefficients = [[ 1.00102035e+00 -6.28123133e-03 -5.31967223e-03 1.73357748e-16 8.26135091e-17 7.93642149e-03 -2.21096858e-01 9.01969264e-16 8.20431905e-16 -5.76592508e-01 3.46455334e-01 4.67480346e-17 1.84215587e-17 -2.98389561e-26 -3.61391590e-29 4.83279644e-02 3.06855758e-18 4.07399930e-18 2.85209578e-01] [ 1.19750155e-03 3.63351651e-01 2.83182569e-01 2.08169541e-16 2.09514906e-16 -1.70073589e-01 -5.00294408e-01 2.17797114e-15 2.12782320e-15 -1.41786736e+00 8.53737145e-01 1.14099585e-16 4.82869984e-17 -1.10357507e-25 5.52492518e-28 4.58377704e-03 5.47437314e-18 9.90201662e-18 7.51614720e-01] [-4.43622307e-03 2.62381143e-01 5.58449290e-01 -2.22822782e-15 8.42911192e-17 -1.97034553e+00 8.14100092e-01 -3.27521126e-15 -1.17440911e-15 1.82029003e+00 -2.40267272e+00 -2.94164830e-16 -7.59496933e-17 -3.57091392e-26 6.63684420e-27 -5.16777291e-01 -2.03936550e-17 -2.10455020e-17 9.04857106e-01] [ 1.66176838e-19 -3.85656806e-17 1.56828190e-16 3.98609674e-01 1.85625231e-02 -7.12152417e-16 -7.63548984e-16 1.05439068e+00 -3.58937443e-01 1.42929644e-15 -2.81243402e-16 -8.11839538e-02 -9.44664060e-03 -6.61913801e-18 9.73461515e-16 5.60797291e-17 1.63197104e-02 -1.88471149e-01 1.21469249e-16] [-6.01639616e-19 -8.02989764e-17 7.91173960e-17 -1.85625231e-02 3.98609674e-01 7.07232666e-16 -4.19186695e-17 3.58937443e-01 1.05439068e+00 2.51183167e-15 1.73865512e-16 9.44664060e-03 -8.11839538e-02 -1.31958436e-17 3.72199071e-16 -1.83887072e-16 -1.88471149e-01 -1.63197104e-02 -8.92717148e-17] [ 2.77860678e-03 1.97865453e-01 -4.21597919e-01 -3.29972442e-17 -6.39658860e-17 -2.77620220e-01 -6.52012406e-01 -1.49146587e-15 -4.58120948e-16 5.62136552e-01 4.50521252e-01 2.49976961e-17 1.40677961e-17 1.65377743e-25 9.94510802e-28 -3.35003312e-01 -1.71994955e-17 9.36109455e-19 1.17440885e+00] [-6.12005099e-20 2.55227569e-17 -5.97813502e-18 7.21064766e-01 3.35786666e-02 -2.17138835e-16 9.87912661e-16 -8.99797653e-01 3.06310625e-01 -1.07354953e-15 1.20592494e-16 -5.49516297e-03 -6.39422289e-04 -5.90478206e-19 -7.86827243e-16 -1.38759899e-17 1.13233075e-02 -1.30769279e-01 -6.16675840e-18] [ 2.79309158e-19 -3.45492081e-17 3.98816307e-17 -3.35786666e-02 7.21064766e-01 -2.31972077e-16 2.01043961e-16 -3.06310625e-01 -8.99797653e-01 -2.11117473e-15 -1.45213141e-16 6.39422289e-04 -5.49516297e-03 1.74587888e-18 -1.32142553e-16 5.19222295e-17 -1.30769279e-01 -1.13233075e-02 8.82516415e-18] [-1.32597470e-03 3.12203300e-02 -2.21170204e-01 -1.65447972e-15 3.65321058e-16 -1.75429727e+00 1.17275797e+00 7.26585249e-16 1.07148668e-15 -9.43803773e-02 -1.42210569e+00 -1.77549795e-16 -3.17075905e-17 -6.92280094e-26 5.84770845e-27 -4.35054326e-01 -7.40262156e-18 -9.35000173e-18 5.13597001e-01] [-2.67886181e-35 -2.05176926e-32 7.17337288e-32 -6.24500451e-17 -1.99493200e-17 2.81382499e-27 1.41644627e-29 -5.07484544e-16 1.01047642e-16 -4.72775541e-29 -4.25723340e-29 4.88324658e-16 1.56293164e-15 2.28123587e-05 1.00000000e+00 4.96492417e-31 5.55111512e-16 -5.87613287e-17 -2.18400425e-33] [-1.08313474e-19 -3.38549762e-18 5.46458172e-18 -1.43024275e-03 3.07128828e-02 2.60091984e-17 9.85412418e-18 7.03250586e-03 2.06582200e-02 5.47766081e-17 -6.06154944e-18 -1.07311591e-01 9.22230413e-01 2.97470296e-17 -1.11907859e-15 2.14806118e-17 -6.26688241e-01 -5.42649137e-02 1.55682544e-18] [ 1.46260679e-03 2.82502386e-02 -4.46970103e-02 -1.95689060e-17 7.93205000e-17 -4.48063036e-02 -4.72585967e-02 6.74488576e-17 9.08728334e-17 -9.52767056e-02 -5.88310416e-01 -5.87938339e-17 7.20414885e-18 -1.06381293e-26 1.22577687e-28 -1.16229913e+00 -7.10972614e-18 -2.96298217e-18 8.95975908e-01] [ 1.25451689e-19 5.34687828e-18 -5.18590487e-18 3.07128828e-02 1.43024275e-03 -3.76135317e-17 4.69864034e-18 2.06582200e-02 -7.03250586e-03 5.41700368e-17 -8.28308004e-17 9.22230413e-01 1.07311591e-01 3.67184220e-17 -6.37944558e-16 -4.48410267e-18 5.42649137e-02 -6.26688241e-01 -7.10144172e-19] [ 1.66452707e-29 1.76388160e-26 1.21683722e-25 2.22817009e-18 6.81366218e-18 1.32647696e-26 1.30311602e-26 3.96542811e-18 6.16474996e-18 -1.02490822e-25 -7.63413378e-26 -3.67745593e-17 -3.67507946e-17 1.00000000e+00 -2.28123587e-05 3.05284054e-26 3.75072128e-19 -1.68048567e-18 -2.68463832e-27] [-1.29912174e-03 3.65220682e-01 -2.25279747e-01 1.12253260e-17 2.04287010e-18 7.79312630e-02 -4.37490649e-01 -2.30124951e-16 4.65694492e-16 -1.77098859e-01 -7.83784283e-01 -4.39376711e-17 -9.35953229e-18 -9.49910390e-26 -2.97674081e-28 1.30037837e+00 2.03513240e-17 1.19025963e-18 -1.09679854e+00] [ 1.50134305e-03 1.42733611e-01 -2.20749544e-01 2.55087161e-15 -5.19102986e-16 2.86525609e+00 -9.14565420e-02 1.66352182e-15 -1.52433572e-15 -4.84796054e-01 2.73566540e+00 2.93640461e-16 5.29206568e-17 1.44160090e-25 -9.59657125e-27 -1.34458961e-02 6.84724368e-18 1.68884791e-17 -1.09368453e+00] [ 8.59737287e-21 3.61124201e-19 5.45730300e-18 1.19335472e-02 5.55723456e-04 -2.61666717e-17 -2.83813085e-17 3.63012973e-02 -1.23577485e-02 5.93751794e-17 -2.61060362e-17 1.40636384e-01 1.63645808e-02 7.51438423e-18 -1.55538618e-29 -1.16667040e-18 -9.88248428e-02 1.14129670e+00 -2.01581899e-18] [ 5.47057391e-20 2.44962829e-19 -5.46711019e-19 -5.55723456e-04 1.19335472e-02 1.84783119e-17 1.03438711e-18 1.23577485e-02 3.63012973e-02 8.82344480e-17 8.21979877e-18 -1.63645808e-02 1.40636384e-01 3.93671164e-18 -6.41143972e-16 -1.15790717e-17 1.14129670e+00 9.88248428e-02 1.99112527e-18] [ 6.63128047e-04 -2.89330605e-02 4.98144896e-03 -1.46452736e-17 -3.88376973e-17 -2.34529438e-02 3.31173139e-02 7.42843229e-17 9.76152764e-17 -2.16582994e-02 -2.01273947e-01 -1.94617247e-17 -6.12382680e-18 -1.86254447e-26 6.92340426e-29 1.60077264e-01 -7.52016399e-19 -4.96664403e-20 1.51344275e+00]] CCSD total energy = -25.213316595757473 CCSD(T) total energy = -25.214672028366248 FCI GS energy -25.168590851038577