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Propagate sign change of non-diag I
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Project#01/hints/step7-solution.md

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@@ -94,9 +94,9 @@ int main()
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I(0,0) += mi * (mol.geom[i][1]*mol.geom[i][1] + mol.geom[i][2]*mol.geom[i][2]);
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I(1,1) += mi * (mol.geom[i][0]*mol.geom[i][0] + mol.geom[i][2]*mol.geom[i][2]);
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I(2,2) += mi * (mol.geom[i][0]*mol.geom[i][0] + mol.geom[i][1]*mol.geom[i][1]);
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I(0,1) += mi * mol.geom[i][0]*mol.geom[i][1];
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I(0,2) += mi * mol.geom[i][0]*mol.geom[i][2];
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I(1,2) += mi * mol.geom[i][1]*mol.geom[i][2];
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I(0,1) -= mi * mol.geom[i][0]*mol.geom[i][1];
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I(0,2) -= mi * mol.geom[i][0]*mol.geom[i][2];
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I(1,2) -= mi * mol.geom[i][1]*mol.geom[i][2];
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}
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I(1,0) = I(0,1);
@@ -215,9 +215,9 @@ Torsional angles:
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Molecular center of mass: 0.64494926 0.00000000 2.31663792
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Moment of inertia tensor (amu bohr^2):
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156.154091561645 0.000000000000 52.855584120568
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156.154091561645 0.000000000000 -52.855584120568
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0.000000000000 199.371126996236 0.000000000000
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52.855584120568 0.000000000000 54.459548882464
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-52.855584120568 0.000000000000 54.459548882464
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Principal moments of inertia (amu * bohr^2):
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31.964078 178.649562 199.371127

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