Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p5d1f 10s7p1d 7s4p1d 4s1p 7s4p1d 7s4p1d 5s3p2d1f 4s3p1d 3s2p1d 2s1p 3s2p1d 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H 1 2 2 3 3 4 4 4 5 4 5 4 4 5 5 4 5 4 4 4 4 4 5 6 6 5 5 5 4 4 4 4 4 4 4 5 4 297.9117219999999 AuxInfo=1/0/N:27,28,11,9,15,36,17,14,26,5,4,25,3,2,29;23,24;1/E:(1,2);;/CRV:5.3,6.3,10-1,11-1,12-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHCC3HCHHHHHC2O1OCCCH2HHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1;s25;s26;s26;s14s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:1.1045,.7258,-.0726;-.1044,2.4361,-.7821;2.4491,.1186,-1.7552;-.1627,.6962,1.3771;1.6675,-.9542,.7209;-.6013,-.4623,3.0977;1.8237,-1.6123,2.7361;.8993,.4835,3.1453;.2554,-.1277,2.4846;.4026,-2.2064,1.8681;1.0694,-1.3258,1.9777;-2.1694,.8751,1.9405;2.8236,-2.683,.5682;-1.4489,.9823,1.1091;2.5359,-1.7333,.0876;-1.6284,3.1163,.9946;-1.6157,2.2632,.2988;-2.5502,2.2915,-.2795;1.8032,-.0836,-3.0108;3.5277,.9186,-2.2353;-.6164,2.4858,-2.1018;.1904,3.8229,-.6352;2.3518,1.6309,.7035;3.1783,2.2304,1.2309;-.4449,-.0992,-1.2474;-1.5715,-.6038,-.9132;-2.7532,-.259,-1.7992;-1.5806,-1.9918,-.3172;-1.9328,.1089,.2838;-2.7255,.7999,-2.0902;-2.6783,-.8548,-2.7254;-3.7183,-.4891,-1.325;-.8442,-2.0541,.4917;-2.5733,-2.2888,.05;-1.2623,-2.7035,-1.0975;3.0907,-1.4057,-1.1353;3.8093,-2.0477,-1.6432;/R:/0/N:27,28,11,9,15,36,17,23,14,26,1,5,4,24,25,3,2,29/E:(1,2)/CRV:5.3,6.3,8.2,14.1,16.4,17.4,18.2 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1097 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-6_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2215.7383666516 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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