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:27,28,11,9,15,36,14,26,17,5,4,25,3,2,18;23,24;1/E:(1,2);;/CRV:5.3,6.3,7.3,10-1,11-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HCH2HHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-1.2873,-.0568,-.405;-1.2613,-1.712,-1.9105;-1.2869,1.8898,-1.4997;-.9807,-1.5071,.878;-.9326,1.0304,1.1646;-.68,-1.7943,2.9582;-.904,.8084,3.2772;-2.2328,-1.051,2.4678;-1.1521,-1.0935,2.2474;.5466,.2098,2.4365;-.5559,.3118,2.3516;.0392,-3.2886,1.1904;-.5441,2.929,1.9402;-.3565,-2.5548,.469;-.7947,2.3462,1.0385;.3615,-3.6064,-1.3118;-.0376,-2.6568,-.9419;.7014,-1.5558,-.9491;-.3398,2.0628,-2.5497;-2.4295,2.3614,-2.2117;-.6787,-1.627,-3.2003;-2.3564,-2.5675,-2.2247;-3.015,.0154,-.1898;-4.1537,.0814,-.0606;.7031,-.2368,-.8407;1.7947,.4112,-.2495;2.7612,-.6104,.3388;2.4828,1.3134,-1.264;1.4332,1.0522,.5764;2.2598,-1.2385,1.0916;3.1538,-1.2725,-.4508;3.6173,-.1178,.8251;1.7881,2.0891,-1.6168;3.3587,1.818,-.8259;2.8167,.7235,-2.1327;-.9496,3.0046,-.1668;-.8889,4.0892,-.2493;/R:/0/N:27,28,11,9,15,36,14,23,26,17,1,5,4,24,25,3,2,18/E:(1,2)/CRV:5.3,6.3,7.3,8.2,14.1,15.3,16.4,17.4,18.2 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-5_nebtsh_5_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9479514566 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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