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- ++ Molecular charges:
- ------------------
- Mulliken charges per centre and basis function type
- ---------------------------------------------------
- C1 C2 C3 C4 H5 H6 N7 H8 H9 H10 O11 C12
- 1s 2.9998 2.2979 3.1611 3.3960 0.7862 0.7848 3.4939 0.8209 0.8166 0.5772 3.9655 2.8253
- 2px 0.7338 1.7013 0.9088 1.0298 0.0000 0.0000 1.1933 0.0000 0.0000 0.0000 1.8221 0.9568
- 2pz 0.6786 1.4001 1.1199 1.0619 0.0000 0.0000 1.6940 0.0000 0.0000 0.0000 1.5058 0.8402
- 2py 0.7992 1.1141 1.0035 0.8175 0.0000 0.0000 1.1254 0.0000 0.0000 0.0000 1.3522 0.4617
- 3d2+ 0.0360 0.0113 0.0055 0.0139 0.0000 0.0000 0.0098 0.0000 0.0000 0.0000 0.0079 0.0162
- 3d1+ 0.0147 0.0043 0.0062 0.0051 0.0000 0.0000 0.0059 0.0000 0.0000 0.0000 0.0011 0.0150
- 3d0 0.0102 0.0038 0.0108 0.0227 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0038 0.0048
- 3d1- 0.0274 0.0029 0.0176 0.0152 0.0000 0.0000 0.0103 0.0000 0.0000 0.0000 0.0106 0.0065
- 3d2- 0.0468 0.0178 0.0125 0.0163 0.0000 0.0000 0.0130 0.0000 0.0000 0.0000 0.0067 0.0175
- Total 5.3465 6.5536 6.2458 6.3784 0.7862 0.7848 7.5495 0.8209 0.8166 0.5772 8.6756 5.1440
- N-E 0.6535 -0.5536 -0.2458 -0.3784 0.2138 0.2152 -0.5495 0.1791 0.1834 0.4228 -0.6756 0.8560
- C13 C14 C15 C16 H17 O18 C19 H20 H21 H22 H23 H24
- 1s 3.6421 3.2364 3.4111 2.8947 0.7239 3.9729 3.6451 0.7867 0.8264 0.8448 0.7918 0.7837
- 2px 1.0410 0.9243 0.9883 0.8023 0.0000 1.5229 1.1152 0.0000 0.0000 0.0000 0.0000 0.0000
- 2pz 1.1548 0.8189 1.1372 0.9817 0.0000 1.4568 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000
- 2py 1.1595 0.8685 1.0018 0.9660 0.0000 1.6208 1.0741 0.0000 0.0000 0.0000 0.0000 0.0000
- 3d2+ 0.0145 0.0478 0.0118 0.0093 0.0000 0.0069 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000
- 3d1+ 0.0067 0.0210 0.0097 0.0042 0.0000 0.0065 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000
- 3d0 0.0051 0.0077 0.0142 0.0099 0.0000 0.0025 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000
- 3d1- 0.0051 0.0112 0.0048 0.0186 0.0000 0.0049 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000
- 3d2- 0.0139 0.0256 0.0085 0.0123 0.0000 0.0083 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000
- Total 7.0426 5.9616 6.5876 5.6988 0.7239 8.6024 6.8672 0.7867 0.8264 0.8448 0.7918 0.7837
- N-E -1.0426 0.0384 -0.5876 0.3012 0.2761 -0.6024 -0.8672 0.2133 0.1736 0.1552 0.2082 0.2163
- H25
- 1s 0.8033
- 2px 0.0000
- 2pz 0.0000
- 2py 0.0000
- 3d2+ 0.0000
- 3d1+ 0.0000
- 3d0 0.0000
- 3d1- 0.0000
- 3d2- 0.0000
- Total 0.8033
- N-E 0.1967
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