------------------------------------------------------------------- HF normalized sp3 Hybrid Orbitals of Carbon (taken from NLMO of CH4) the order of d orbitals is xx, yy, zz, xy, xz and yz. Orbitals containing d-functions were obtained from a run equivalent to ISPHER=-1. Such orbitals can be used with any ISPHER in FMO runs. ------------------------------------------------------------------- MINI 5 5 1 0 -0.109772 0.515046 0.000000 0.000000 0.864512 0 1 -0.109775 0.515062 0.815062 0.000000 -0.288166 0 1 -0.109775 0.515062 -0.407531 -0.705864 -0.288166 0 1 -0.109775 0.515062 -0.407531 0.705864 -0.288166 0 1 0.996474 0.015610 0.000000 0.000000 0.000000 STO-3G 5 5 1 0 -0.117784 0.542251 0.000000 0.000000 0.850774 0 1 -0.117787 0.542269 0.802107 0.000000 -0.283586 0 1 -0.117787 0.542269 -0.401054 -0.694646 -0.283586 0 1 -0.117787 0.542269 -0.401054 0.694646 -0.283586 0 1 1.003621 -0.015003 0.000000 0.000000 0.000000 3-21G 9 5 1 0 -0.070460 0.164842 0.000000 0.000000 0.502117 0.466939 0.000000 0.000000 0.418037 0 1 -0.070466 0.164858 0.473392 0.000000 -0.167360 0.466968 0.394111 0.000000 -0.139327 0 1 -0.070466 0.164858 -0.236695 -0.409969 -0.167360 0.466968 -0.197056 -0.341311 -0.139327 0 1 -0.070466 0.164858 -0.236695 0.409969 -0.167360 0.466968 -0.197056 0.341311 -0.139327 0 1 1.006716 0.074826 0.000000 0.000000 0.000000 -0.143831 0.000000 0.000000 -0.000004 3-21+G 13 5 1 0 -0.068862 0.158922 0.000000 0.000000 0.488690 0.470307 0.000000 0.000000 0.405055 0.024784 0.000000 0.000000 0.034050 0 1 -0.068865 0.158929 0.460748 0.000000 -0.162900 0.470302 0.381889 0.000000 -0.135011 0.024780 0.032098 0.000000 -0.011349 0 1 -0.068865 0.158929 -0.230374 -0.399020 -0.162900 0.470302 -0.190944 -0.330725 -0.135011 0.024780 -0.016048 -0.027797 -0.011349 0 1 -0.068865 0.158929 -0.230374 0.399020 -0.162900 0.470302 -0.190944 0.330725 -0.135011 0.024780 -0.016048 0.027797 -0.011349 0 1 1.007087 0.075762 0.000000 0.000000 0.000001 -0.151743 0.000000 0.000000 -0.000005 -0.009474 0.000000 0.000000 -0.000001 4-31G 9 5 1 0 -0.066830 0.256041 0.000000 0.000000 0.573887 0.347878 0.000000 0.000000 0.349437 0 1 -0.066836 0.256065 0.541053 0.000000 -0.191281 0.347901 0.329438 0.000000 -0.116469 0 1 -0.066836 0.256065 -0.270527 -0.468565 -0.191281 0.347901 -0.164719 -0.285302 -0.116469 0 1 -0.066836 0.256065 -0.270527 0.468565 -0.191281 0.347901 -0.164719 0.285302 -0.116469 0 1 1.009902 0.022902 0.000000 0.000000 0.000000 -0.091853 0.000000 0.000000 -0.000002 6-31G 9 5 1 0 -0.067724 0.300281 0.000000 0.000000 0.606750 0.306535 0.000000 0.000000 0.309793 0 1 -0.067730 0.300310 0.572037 0.000000 -0.202234 0.306552 0.292061 0.000000 -0.103255 0 1 -0.067730 0.300310 -0.286019 -0.495398 -0.202234 0.306552 -0.146031 -0.252933 -0.103255 0 1 -0.067730 0.300310 -0.286019 0.495398 -0.202234 0.306552 -0.146031 0.252933 -0.103255 0 1 1.011954 -0.016447 0.000000 0.000000 0.000000 -0.059374 0.000000 0.000000 -0.000001 6-31G* 15 5 1 0 -0.065034 0.288264 0.000000 0.000000 0.604413 0.290129 0.000000 0.000000 0.319045 -0.017106 -0.017106 0.057935 0.000000 0.000000 0.000000 0 1 -0.065041 0.288294 0.569833 0.000000 -0.201457 0.290147 0.300784 0.000000 -0.106342 0.049599 -0.017106 -0.008771 0.000000 -0.027223 0.000000 0 1 -0.065040 0.288293 -0.284917 -0.493490 -0.201456 0.290146 -0.150393 -0.260487 -0.106341 -0.000428 0.032923 -0.008771 0.033353 0.013612 0.023577 0 1 -0.065040 0.288293 -0.284917 0.493490 -0.201456 0.290146 -0.150393 0.260487 -0.106341 -0.000428 0.032923 -0.008771 -0.033353 0.013612 -0.023577 0 1 1.010938 -0.011976 0.000000 0.000000 0.000000 -0.054085 0.000000 0.000000 -0.000001 -0.003175 -0.003175 -0.003175 0.000000 0.000000 0.000000 6-31G** 15 5 1 0 -0.068254 0.305270 0.000003 0.000000 0.619132 0.287030 0.000002 0.000000 0.307201 -0.022701 -0.022701 0.042170 0.000000 0.000000 0.000000 0 1 -0.068257 0.305303 0.583705 0.000000 -0.206360 0.287057 0.289613 0.000000 -0.102393 0.034962 -0.022700 -0.015495 0.000000 -0.023534 0.000000 0 1 -0.068257 0.305306 -0.291851 -0.505502 -0.206358 0.287061 -0.144805 -0.250811 -0.102392 -0.008284 0.020546 -0.015495 0.028830 0.011767 0.020381 0 1 -0.068257 0.305306 -0.291851 0.505502 -0.206358 0.287061 -0.144805 0.250811 -0.102392 -0.008284 0.020546 -0.015495 -0.028830 0.011767 -0.020381 0 1 1.010732 -0.013164 0.000000 0.000000 0.000001 -0.052063 0.000000 0.000000 0.000000 -0.001621 -0.001621 -0.001620 0.000000 0.000000 0.000000 6-31++G** 19 5 1 0 -0.064922 0.305919 0.000000 0.000000 0.622220 0.288564 0.000000 0.000000 0.309676 -0.024300 0.000000 0.000000 0.008101 -0.022838 -0.022838 0.042186 0.000000 0.000000 0.000000 0 1 -0.064927 0.305945 0.586627 0.000000 -0.207401 0.288580 0.291956 0.000000 -0.103223 -0.024312 0.007627 0.000000 -0.002702 0.034961 -0.022836 -0.015616 0.000000 -0.023589 0.000000 0 1 -0.064927 0.305944 -0.293315 -0.508035 -0.207399 0.288578 -0.145978 -0.252842 -0.103223 -0.024312 -0.003814 -0.006606 -0.002702 -0.008387 0.020512 -0.015616 0.028898 0.011795 0.020428 0 1 -0.064927 0.305944 -0.293315 0.508035 -0.207399 0.288578 -0.145978 0.252842 -0.103223 -0.024312 -0.003814 0.006606 -0.002702 -0.008387 0.020512 -0.015616 -0.028898 0.011795 -0.020428 0 1 1.011030 -0.014586 0.000000 0.000000 0.000000 -0.054140 0.000000 0.000000 0.000000 0.006441 0.000000 0.000000 0.000000 -0.001572 -0.001572 -0.001572 0.000000 0.000000 0.000000 6-311G 13 5 1 0 -0.027647 -0.093254 0.000000 0.000000 0.258627 0.355864 0.000000 0.000000 0.439620 0.287590 0.000000 0.000000 0.272317 0 1 -0.027647 -0.093257 0.243834 0.000000 -0.086207 0.355873 0.414476 0.000000 -0.146536 0.287593 0.256739 0.000000 -0.090770 0 1 -0.027647 -0.093257 -0.121917 -0.211167 -0.086207 0.355873 -0.207238 -0.358947 -0.146536 0.287593 -0.128370 -0.222342 -0.090770 0 1 -0.027647 -0.093257 -0.121917 0.211167 -0.086207 0.355873 -0.207238 0.358947 -0.146536 0.287593 -0.128370 0.222342 -0.090770 0 1 0.571502 0.484081 0.000000 0.000000 0.000000 -0.049767 0.000000 0.000000 0.000000 -0.045022 0.000000 0.000000 0.000000 6-311+G 17 5 1 0 -0.026558 -0.090326 0.000000 0.000000 0.252057 0.343348 0.000000 0.000000 0.428057 0.299690 0.000000 0.000000 0.265052 0.030289 0.000000 0.000000 0.018549 0 1 -0.026559 -0.090327 0.237640 0.000000 -0.084017 0.343358 0.403574 0.000000 -0.142682 0.299693 0.249889 0.000000 -0.088348 0.030289 0.017487 0.000000 -0.006183 0 1 -0.026559 -0.090327 -0.118821 -0.205802 -0.084017 0.343358 -0.201787 -0.349505 -0.142682 0.299693 -0.124944 -0.216410 -0.088348 0.030289 -0.008744 -0.015144 -0.006183 0 1 -0.026559 -0.090327 -0.118821 0.205802 -0.084017 0.343358 -0.201787 0.349505 -0.142682 0.299693 -0.124944 0.216410 -0.088348 0.030289 -0.008744 0.015144 -0.006183 0 1 0.571686 0.484257 0.000000 0.000000 0.000000 -0.049504 0.000000 0.000000 0.000000 -0.048774 0.000000 0.000000 0.000000 -0.005312 0.000000 0.000000 0.000000 6-311G* 19 5 1 0 -0.026794 -0.086612 0.000000 0.000000 0.252561 0.344233 0.000000 0.000000 0.444258 0.240985 0.000000 0.000000 0.292724 -0.016321 -0.016321 0.071305 0.000000 0.000000 0.000000 0 1 -0.026796 -0.086614 0.238115 0.000000 -0.084186 0.344242 0.418849 0.000000 -0.148082 0.240988 0.275979 0.000000 -0.097574 0.061569 -0.016321 -0.006585 0.000000 -0.031795 0.000000 0 1 -0.026796 -0.086614 -0.119057 -0.206214 -0.084186 0.344242 -0.209425 -0.362733 -0.148082 0.240989 -0.137989 -0.239005 -0.097574 0.003151 0.042097 -0.006585 0.038944 0.015898 0.027536 0 1 -0.026796 -0.086614 -0.119057 0.206214 -0.084186 0.344242 -0.209425 0.362733 -0.148082 0.240989 -0.137989 0.239005 -0.097574 0.003151 0.042097 -0.006585 -0.038944 0.015898 -0.027536 0 1 0.571513 0.482733 0.000000 0.000000 0.000000 -0.048217 0.000000 0.000000 0.000000 -0.036258 0.000000 0.000000 0.000000 -0.002854 -0.002854 -0.002854 0.000000 0.000000 0.000000 6-311G** 19 5 1 0 -0.028936 -0.096031 0.000000 0.000000 0.281162 0.361942 0.000000 0.000000 0.443062 0.225591 0.000000 0.000000 0.291288 -0.025026 -0.025026 0.048302 0.000000 0.000000 0.000000 0 1 -0.028937 -0.096034 0.265080 0.000000 -0.093719 0.361952 0.417717 0.000000 -0.147684 0.225600 0.274623 0.000000 -0.097095 0.040155 -0.025024 -0.016878 0.000000 -0.026608 0.000000 0 1 -0.028937 -0.096034 -0.132539 -0.229566 -0.093719 0.361953 -0.208858 -0.361754 -0.147684 0.225600 -0.137311 -0.237830 -0.097096 -0.008729 0.023860 -0.016878 0.032589 0.013303 0.023042 0 1 -0.028937 -0.096034 -0.132539 0.229566 -0.093719 0.361953 -0.208858 0.361754 -0.147684 0.225600 -0.137311 0.237830 -0.097096 -0.008729 0.023860 -0.016878 -0.032589 0.013303 -0.023042 0 1 0.570797 0.482357 0.000000 0.000000 0.000000 -0.046505 0.000000 0.000000 0.000000 -0.031690 0.000000 0.000000 0.000000 -0.001158 -0.001158 -0.001158 0.000000 0.000000 0.000000 6-311+G* 23 5 1 0 -0.026478 -0.085902 0.000000 0.000000 0.250312 0.339864 0.000000 0.000000 0.440328 0.249778 0.000000 0.000000 0.290149 0.013815 0.000000 0.000000 -0.000563 -0.016791 -0.016791 0.070089 0.000000 0.000000 0.000000 0 1 -0.026478 -0.085903 0.235994 0.000000 -0.083436 0.339873 0.415143 0.000000 -0.146773 0.249780 0.273552 0.000000 -0.096715 0.013815 -0.000532 0.000000 0.000189 0.060436 -0.016791 -0.007138 0.000000 -0.031525 0.000000 0 1 -0.026478 -0.085903 -0.117998 -0.204377 -0.083436 0.339873 -0.207572 -0.359525 -0.146773 0.249779 -0.136776 -0.236903 -0.096715 0.013815 0.000265 0.000460 0.000189 0.002516 0.041129 -0.007138 0.038614 0.015763 0.027302 0 1 -0.026478 -0.085903 -0.117998 0.204377 -0.083436 0.339873 -0.207572 0.359525 -0.146773 0.249779 -0.136776 0.236903 -0.096715 0.013815 0.000265 -0.000460 0.000189 0.002516 0.041129 -0.007138 -0.038614 0.015763 -0.027302 0 1 0.571589 0.482823 0.000000 0.000000 0.000000 -0.048104 0.000000 0.000000 0.000000 -0.037806 0.000000 0.000000 0.000000 -0.001935 0.000000 0.000000 0.000000 -0.002780 -0.002780 -0.002780 0.000000 0.000000 0.000000 CC-PVDZ 15 5 1 0 0.071355 0.326228 0.222967 0.000000 0.000000 0.659127 0.000000 0.000000 0.307872 -0.024953 -0.024953 0.038295 0.000000 0.000000 0.000000 0 1 0.071360 0.326258 0.222995 0.621412 0.000000 -0.219695 0.290253 0.000000 -0.102621 0.031266 -0.024953 -0.017926 0.000000 -0.022950 0.000000 0 1 0.071358 0.326252 0.222989 -0.310712 -0.538163 -0.219691 -0.145129 -0.251368 -0.102619 -0.010899 0.017212 -0.017926 0.028111 0.011476 0.019875 0 1 0.071358 0.326252 0.222989 -0.310712 0.538163 -0.219691 -0.145129 0.251368 -0.102619 -0.010899 0.017212 -0.017926 -0.028111 0.011476 -0.019875 0 1 0.996115 -0.035863 -0.029506 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001868 -0.001868 -0.001868 0.000000 0.000000 0.000000 -------------------------------------------------------------------