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- 'ELECTRON ORBITALS\n =================\n\n\n Orb Occ Energy Couls-En Coefficients\n\n 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ \n 1 3d0 1 3d2+ 1 3d0 1 3d2+ \n\n 1.1 2 -2.3314 -9.8805 0.999037 0.002455 0.002844 -0.003436 -0.001231 0.001774 0.002179 -0.003774 -0.001509 0.002614\n 0.000167 -0.000290 0.000187 -0.000325\n\n 2.1 + -0.2632 -2.9301 0.034481 1.139500 0.002923 -0.147832 0.008936 -0.016481 -0.037240 0.064501 -0.031263 0.054150\n 0.002104 -0.003645 -0.001200 0.002079\n\n 3.1 0 0.0226 -0.9547 0.113688 0.118771 0.044722 -1.634267 0.022006 1.960577 0.015294 -0.026489 -0.014634 0.025348\n -0.000643 0.001113 0.058902 -0.102021\n\n 4.1 0 0.0479 -1.4859 -0.019974 0.077291 0.000504 0.199786 -0.005909 -0.225951 0.167036 -0.289314 -0.006146 0.010646\n -0.004769 0.008261 0.408048 -0.706759\n\n 5.1 0 0.0499 -1.2936 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.241665 0.139525 -0.108494 -0.062639\n -0.007535 -0.004350 0.825601 0.476661\n\n 6.1 0 0.1058 -2.5426 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.628713 0.362988 0.499242 0.288238\n 0.002872 0.001658 -0.748178 -0.431961\n\n 7.1 0 0.1060 -2.2533 0.012774 -0.025814 0.001580 -0.037800 0.002513 -0.022604 -0.324322 0.561743 -0.316594 0.548357\n -0.001945 0.003368 0.496211 -0.859462\n\n 8.1 0 0.1524 -1.5894 -1.045688 -4.547334 -0.414307 6.304135 -0.167431 -1.649631 -0.019026 0.032954 0.013813 -0.023925\n 0.001829 -0.003167 -0.001221 0.002114\n\n 9.1 0 0.2614 -2.9590 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -1.111062 -0.641472 1.572155 0.907684\n 0.028060 0.016201 -0.545797 -0.315116\n\n 10.1 0 0.2690 -3.0599 -0.024740 -0.099294 -0.006105 0.132773 -0.004387 -0.045031 0.652243 -1.129719 -0.897346 1.554249\n -0.013831 0.023955 0.310955 -0.538589\n\n 11.1 0 1.5561 -1.6910 -2.500102 -2.790880 3.346609 2.847960 -1.733566 -0.493229 0.002282 -0.003953 -0.002338 0.004049\n -0.003115 0.005395 -0.000132 0.000228\n\n 12.1 0 2.0324 -1.1794 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -1.319129 -0.761599 1.046364 0.604118\n 1.259095 0.726939 -0.198112 -0.114380\n\n 1 2px 1 2px 1 2px 1 2px 1 2px \n\n 1.2 2 -1.3686 -7.9727 0.992353 -0.013877 0.007229 0.007107 0.000190\n\n 2.2 + -0.1574 -2.3011 0.007014 1.033395 -0.042804 0.002567 0.011441\n\n 3.2 0 0.0333 -0.8087 -0.033899 0.046964 0.848837 -0.017509 -1.441819\n\n 4.2 0 0.1859 -1.5314 0.386060 3.125236 -3.885164 0.087902 0.839362\n\n 5.2 0 2.2711 -0.3021 -3.222694 1.989391 -1.790501 3.650348 0.235277\n\n 1 2py 1 2py 1 2py 1 2py 1 2py \n\n 1.3 2 -1.3748 -7.9701 1.000706 -0.006130 0.002856 -0.001169 0.000873\n\n 2.3 0 -0.0015 -1.6198 -0.036045 0.537749 0.070625 0.005751 0.513428\n\n 3.3 0 0.0383 -1.1169 -0.074631 0.161113 1.131956 -0.016286 -1.385650\n\n 4.3 0 0.1924 -1.7338 0.365362 3.252429 -3.817834 0.100920 0.774890\n\n 5.3 0 2.2666 -0.3185 -3.221644 1.975252 -1.777815 3.650020 0.234021\n\n 1 3d2- 1 3d2- 1 3d2- 1 3d2- \n\n 1.4 0 0.0472 -1.4519 0.331853 -0.029482 -0.009575 0.843746\n\n 2.4 0 0.1054 -2.2985 0.661324 0.630266 0.003713 -0.976107\n\n 3.4 0 0.2673 -3.0469 -1.302643 1.798225 0.028915 -0.622169\n\n 4.4 0 2.0357 -1.1710 -1.525331 1.213136 1.453944 -0.230047\n\n 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz \n\n 1.5 2 -1.3748 -7.9701 1.000706 -0.006130 0.002856 -0.001169 0.000873\n\n 2.5 0 -0.0015 -1.6198 -0.036045 0.537749 0.070625 0.005751 0.513428\n\n 3.5 0 0.0383 -1.1169 -0.074631 0.161113 1.131956 -0.016286 -1.385650\n\n 4.5 0 0.1924 -1.7338 0.365362 3.252429 -3.817834 0.100920 0.774890\n\n 5.5 0 2.2666 -0.3185 -3.221644 1.975252 -1.777815 3.650020 0.234021\n\n 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ \n\n 1.6 0 0.0472 -1.4519 0.331853 -0.029482 -0.009575 0.843746\n\n 2.6 0 0.1054 -2.2985 0.661324 0.630266 0.003713 -0.976107\n\n 3.6 0 0.2673 -3.0469 -1.302643 1.798225 0.028915 -0.622169\n\n 4.6 0 2.0357 -1.1710 -1.525331 1.213136 1.453944 -0.230047\n\n 1 3d1- 1 3d1- 1 3d1- 1 3d1- \n\n 1.7 0 0.0499 -1.2936 0.279050 -0.125278 -0.008700 0.953322\n\n 2.7 0 0.1058 -2.5426 0.725975 0.576475 0.003316 -0.863922\n\n 3.7 0 0.2614 -2.9590 -1.282944 1.815368 0.032401 -0.630232\n\n 4.7 0 2.0324 -1.1794 -1.523199 1.208237 1.453877 -0.228761\n\n HOMO'
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