<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:10px"><div id="yui_3_16_0_ym19_1_1484584347371_6006">Hi</div><div id="yui_3_16_0_ym19_1_1484584347371_6006"><br></div><div id="yui_3_16_0_ym19_1_1484584347371_6006" dir="ltr">I was trying to do a numerical frequency calculation using f12-ccsd(t) in c1 symmetry for a small molecule. The program always produces some warning messages like : "Poor overlap with frozen basis set. May have deleted the wrong vectors!</div><div id="yui_3_16_0_ym19_1_1484584347371_6006" dir="ltr">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_9199"><span id="yui_3_16_0_ym19_1_1484584347371_9200"> ? The problem occurs in SvdConstructOrthoBasis"</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_9199"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_9199"><span id="yui_3_16_0_ym19_1_1484584347371_12340">When checked the detailed output, I also found some possible numerical errors, something looks like :</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_13974"><span><br></span></div><div id="yui_3_16_0_ym19_1_1484584347371_15488"><span id="yui_3_16_0_ym19_1_1484584347371_15489"> Construction of CABS:</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_13974">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_15490"><span id="yui_3_16_0_ym19_1_1484584347371_15491"> Pseudo-inverse stability NaN</span></div><div id="yui_3_16_0_ym19_1_1484584347371_17138"><span id="yui_3_16_0_ym19_1_1484584347371_17139"> Smallest eigenvalue of S -3.71E-13 (threshold= 1.00E-08)</span></div><div id="yui_3_16_0_ym19_1_1484584347371_17140"><span id="yui_3_16_0_ym19_1_1484584347371_17141"> Ratio eigmin/eigmax -3.71E-13 (threshold= 1.00E-09)</span></div><div id="yui_3_16_0_ym19_1_1484584347371_17142"><span id="yui_3_16_0_ym19_1_1484584347371_17143"> Smallest eigenvalue of S kept -3.71E-13 (threshold=-3.71E-13, 0 functions deleted, 658 kept)</span></div><div id="yui_3_16_0_ym19_1_1484584347371_17144"><span id="yui_3_16_0_ym19_1_1484584347371_17145"> Maximum overlap with frozen deleted vectors: (nDel= 44)</span></div><div id="yui_3_16_0_ym19_1_1484584347371_17146"><span id="yui_3_16_0_ym19_1_1484584347371_17147"> Vector: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 25 67 44 36 35 43 32 40 38 33 39 55 52 34 22 37 21 42 50 20 41 74 19 53 54 26 23 231 28 24 95 93 27 158 75 61 123 68 108 31 63 163 121 203 152 62 29 157 45 94 72 97 77 65 204 103 30 115 126 66 250 73 131 101 162 116 91 200 122</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_13974">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span id="yui_3_16_0_ym19_1_1484584347371_17149"> Overlap: NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN 1.436 1.248 1.102 1.000 0.999 0.997 0.996 0.994 0.985 0.983 0.973 0.964 0.962 0.912 0.896 0.871 0.858 0.853 0.827 0.825 0.742 0.596 0.594 0.537 0.523 0.485 0.465 0.386 0.375 0.373 0.346 0.327 0.321 0.310 0.307 0.268 0.259 0.257 0.249 0.247 0.216 0.204 0.194 0.191 0.183 0.166 0.164 0.159 0.135 0.134 0.130 0.126 0.118 0.114 0.110 0.100 0.095 0.093 0.092 0.092 0.091 0.089 0.080 0.079 0.079 0.078 0.076 0.075 0.072 0.070</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span id="yui_3_16_0_ym19_1_1484584347371_20291">My questions are related to these "NaN" and warnings. Do these matter and how to avoid this? Thanks!</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span>Best wishes</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_17148"><span>John</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_9199"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_9199"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484584347371_9199"><span><br></span></div></div></body></html>