<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1453082166017_5961">Dear Gerald, </div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961">I try to reproduce your results of the paper : "The Electronic Ground State of [Fe(CO)3(NO)] anion : A Spectroscopic and Theoretical Study"</div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961">Unfortunately i have some difficulties to obtain the same results as given in the supporting information, such as table 3 of SI.</div><div id="yui_3_16_0_1_1453082166017_5961" dir="ltr">I am interested in the B3LYP energy of the singlet state in gas phase.</div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961">Input file :<br></div><div id="yui_3_16_0_1_1453082166017_5961" dir="ltr">-----------------------------------<br></div><div id="yui_3_16_0_1_1453082166017_5961"><div id="yui_3_16_0_1_1453082166017_5961" class="">memory,2000,m </div><div id="yui_3_16_0_1_1453082166017_5961" class="">CHARGE=-1.0</div><div id="yui_3_16_0_1_1453082166017_5961" class=""><br></div><div id="yui_3_16_0_1_1453082166017_5961" class="">basis=aug-cc-pvtz</div><div id="yui_3_16_0_1_1453082166017_5961" class="">geomtyp = xyz</div><div id="yui_3_16_0_1_1453082166017_5961" class="">angstrom</div><div id="yui_3_16_0_1_1453082166017_5961" class="">geometry={</div><div id="yui_3_16_0_1_1453082166017_5961" class="">Fe -0.9559181 1.7542429 0.8643779 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">O 1.6875237 2.2789408 1.7568876 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">N 0.5744343 2.0579234 1.3807610 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">O -1.8012389 -1.0592742 0.9994880 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">C -1.4897965 0.0556769 0.9372597 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">O -1.5148757 2.4717214 -1.9323421 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">C -1.3172732 2.1810605 -0.8275995 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">O -3.0864732 3.1499070 2.3344884 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">C -2.2634060 2.5892981 1.7409693 </div><div id="yui_3_16_0_1_1453082166017_5961" class="">}</div><div id="yui_3_16_0_1_1453082166017_5961" class=""><br></div><div id="yui_3_16_0_1_1453082166017_5961" dir="ltr" class="">{ks,b3lyp;wf,82,,spin=0;}</div></div><div id="yui_3_16_0_1_1453082166017_5961">-----------------------------------</div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961"><div id="yui_3_16_0_1_1453082166017_5961" class=""> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 1 0.000D+00 0.000D+00 -1732.04689006 2728.637148 1.44650 4.16613 2.61839 0 start</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 2 0.000D+00 0.119D-01 -1717.37608441 2442.630283 -10.52884 -1.99111 4.18290 1 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 3 0.253D-01 0.304D-01 -1731.67339828 2727.051675 -0.45209 4.73277 0.06107 2 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 4 0.240D-01 0.128D-01 -1732.48029617 2710.694530 0.72134 4.28500 1.67309 3 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 5 0.361D-02 0.926D-02 -1732.95456105 2679.504948 -3.62518 2.80551 1.36636 4 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 6 0.624D-02 0.502D-02 -1733.13651096 2666.451742 0.07195 3.57939 2.37498 5 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 7 0.564D-02 0.289D-02 -1733.21642065 2663.016341 -1.84661 3.38203 1.06840 6 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 8 0.287D-02 0.175D-02 -1733.23667372 2662.133073 -1.29163 3.22800 2.18427 7 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 9 0.149D-02 0.113D-02 -1733.24622642 2659.368219 -1.65706 3.16293 1.88575 8 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 10 0.648D-03 0.565D-03 -1733.24850885 2658.172987 -1.53375 3.22353 1.81519 9 orth</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 11 0.369D-03 0.260D-03 -1733.24918622 2656.535440 -1.74688 3.16512 1.83277 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 12 0.232D-03 0.908D-04 -1733.24927720 2656.784548 -1.63295 3.18701 1.84803 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 13 0.103D-03 0.407D-04 -1733.24930933 2656.843096 -1.66658 3.17814 1.84345 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 14 0.501D-04 0.131D-04 -1733.24931771 2656.875855 -1.66756 3.18433 1.84357 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 15 0.301D-04 0.690D-05 -1733.24932736 2656.873476 -1.66969 3.18468 1.84394 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 16 0.398D-04 0.626D-05 -1733.24933696 2656.868933 -1.67046 3.18881 1.84593 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 17 0.417D-04 0.672D-05 -1733.24934850 2656.866429 -1.67134 3.19112 1.84743 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 18 0.509D-04 0.616D-05 -1733.24937578 2656.865934 -1.67534 3.19821 1.85060 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 19 0.128D-03 0.605D-05 -1733.24939808 2656.895967 -1.67714 3.20547 1.85385 9 fixocc</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 20 0.114D-03 0.745D-05 -1733.24944941 2656.877597 -1.68359 3.22622 1.86007 9 orth</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 21 0.314D-03 0.590D-05 -1733.24944133 2656.852900 -1.68419 3.22055 1.86052 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 22 0.596D-04 0.532D-05 -1733.24948003 2656.883755 -1.68657 3.24334 1.86607 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 23 0.332D-03 0.711D-05 -1733.24948560 2656.882621 -1.69149 3.24632 1.86738 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 24 0.657D-04 0.565D-05 -1733.24949151 2656.874997 -1.69111 3.25252 1.86965 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 25 0.832D-04 0.379D-05 -1733.24949807 2656.866966 -1.69508 3.26095 1.87389 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 26 0.146D-03 0.198D-05 -1733.24949938 2656.859752 -1.69702 3.26486 1.87363 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 27 0.602D-04 0.212D-05 -1733.24949913 2656.870448 -1.69514 3.26272 1.87593 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 28 0.269D-04 0.231D-05 -1733.24950032 2656.867948 -1.69713 3.26793 1.87674 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 29 0.766D-04 0.121D-05 -1733.24950033 2656.861263 -1.69668 3.26681 1.87752 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 30 0.141D-04 0.172D-05 -1733.24950063 2656.867593 -1.69757 3.26892 1.87798 9 orth</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 31 0.341D-04 0.119D-05 -1733.24950066 2656.865725 -1.69749 3.26916 1.87815 9 diag</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> 32 0.615D-05 0.771D-06 -1733.24950055 2656.849075 -1.69958 3.26847 1.87663 0 orth</div><div id="yui_3_16_0_1_1453082166017_5961" class=""><br id="yui_3_16_0_1_1453082166017_6770" class=""></div><div id="yui_3_16_0_1_1453082166017_5961" class=""> Final occupancy: 41</div><div id="yui_3_16_0_1_1453082166017_5961" class=""><br id="yui_3_16_0_1_1453082166017_6774" class=""></div><div id="yui_3_16_0_1_1453082166017_5961" class=""> !RKS STATE 1.1 Energy -1733.249500554955</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> Nuclear energy 608.02266987</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> One-electron energy -3579.22611727</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> Two-electron energy 1328.42453754</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> SCF exchange energy -108.23891939 Factor= 0.2000</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> Density functional -90.47059070 B88=-109.26691302 DIRAC=-100.38358886 LYP= -3.22273436 VWN5= -6.09111256</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> Virial quotient -1.00243064</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> !RKS STATE 1.1 Dipole moment -1.69958151 3.26846925 1.87662881</div><div id="yui_3_16_0_1_1453082166017_5961" class=""> Dipole moment /Debye -4.31962238 8.30707609 4.76960226</div><div dir="ltr" id="yui_3_16_0_1_1453082166017_6785" class=""><br></div></div><div id="yui_3_16_0_1_1453082166017_5961" dir="ltr">-----------------------------------<br></div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961">The B3LYP energy of the singlet state of the molecule in gas phase should be according to the SI of the paper : -1733.74310572624 Ha</div><div dir="ltr" id="yui_3_16_0_1_1453082166017_6618" class="">I obtain : -1733.249500554955 Ha</div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961">Best wishes</div><div id="yui_3_16_0_1_1453082166017_5961">Martin</div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961"><br></div><div id="yui_3_16_0_1_1453082166017_5961"><br></div></div></body></html>