Total Energy ============== Time Total 0.000000e+00 -2.712015e+02 Total Forces =============== Type No Pos0 Pos1 Pos2 Total0 Total1 Total2 0.000000e+00 0.000000e+00 -7.270000e-07 -1.220059e+00 9.304545e-01 1.300000e-09 1.561156e-03 4.496847e-03 0.000000e+00 1.000000e+00 -7.270000e-07 -1.220059e+00 -8.495455e-01 1.300000e-09 1.561156e-03 -4.496847e-03 0.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 6.780270e-05 -1.596800e-03 4.463730e-03 0.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 6.780270e-05 -1.596800e-03 -4.463730e-03 0.000000e+00 4.000000e+00 1.249199e+00 9.219409e-01 -8.495455e-01 -6.778920e-05 -1.596813e-03 -4.463725e-03 0.000000e+00 5.000000e+00 1.249199e+00 9.219409e-01 9.304545e-01 -6.778920e-05 -1.596813e-03 4.463725e-03 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -2.768667e-04 1.931697e-03 -4.338847e-03 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -2.768667e-04 1.931697e-03 4.338847e-03 0.000000e+00 8.000000e+00 2.498499e+00 -1.220059e+00 9.304545e-01 2.768536e-04 1.931698e-03 4.338824e-03 0.000000e+00 9.000000e+00 2.498499e+00 -1.220059e+00 -8.495455e-01 2.768536e-04 1.931698e-03 -4.338824e-03 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045455e-02 4.608382e-04 -6.908445e-03 0.000000e+00 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.809011e-03 6.760498e-04 4.764044e-03 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.809011e-03 6.760498e-04 -4.764044e-03 0.000000e+00 1.300000e+01 4.637703e+00 -3.367591e-01 4.045455e-02 -4.606365e-04 -6.908212e-03 0.000000e+00 0.000000e+00 1.400000e+01 3.747703e+00 9.219409e-01 -8.495455e-01 -3.808998e-03 6.760474e-04 -4.764022e-03 0.000000e+00 1.500000e+01 3.747703e+00 9.219409e-01 9.304545e-01 -3.808998e-03 6.760474e-04 4.764022e-03 1.000000e+00 0.000000e+00 -7.270000e-07 -5.907591e-01 4.045455e-02 -3.640000e-08 -1.031192e-02 0.000000e+00 1.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045455e-02 7.378399e-04 1.014099e-02 -0.000000e+00 1.000000e+00 2.000000e+00 1.249199e+00 2.926409e-01 4.045455e-02 -7.381565e-04 1.014078e-02 0.000000e+00 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045455e-02 6.907600e-03 -5.962070e-03 -0.000000e+00 1.000000e+00 4.000000e+00 2.498499e+00 -5.907591e-01 4.045455e-02 -6.909734e-03 -5.963019e-03 -0.000000e+00 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045455e-02 8.283294e-03 4.302446e-03 0.000000e+00 1.000000e+00 6.000000e+00 3.747703e+00 2.926409e-01 4.045455e-02 -8.281037e-03 4.303371e-03 -0.000000e+00 Total Times =============== Types mpqc calc compute gradient nuc rep one electron gradient overlap gradient two electron gradient contribution start thread stop thread setup vector density evals extrap fock accum aogmat start thread stop thread init pmax local data setup sum 1.237000e+01 1.234000e+01 5.800000e+00 0.000000e+00 2.500000e-01 2.000000e-02 5.520000e+00 5.420000e+00 5.420000e+00 0.000000e+00 1.000000e-01 6.550000e+00 0.000000e+00 2.000000e-02 1.000000e-02 6.420000e+00 0.000000e+00 6.420000e+00 6.420000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.257000e+01 1.255000e+01 5.830000e+00 0.000000e+00 2.500000e-01 2.000000e-02 5.560000e+00 5.440000e+00 5.440000e+00 0.000000e+00 1.200000e-01 6.710000e+00 0.000000e+00 2.000000e-02 1.000000e-02 6.570000e+00 0.000000e+00 6.560000e+00 6.560000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00