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:1.1028,.7277,-.0793;-.1118,2.433,-.7915;2.4425,.1163,-1.7641;-.1595,.7015,1.3747;1.6715,-.948,.7189;-.59,-.4509,3.1014;1.8368,-1.5966,2.7364;.9086,.4983,3.1403;.264,-.1169,2.4842;.414,-2.198,1.8765;1.079,-1.3154,1.9796;-2.1646,.8787,1.9441;2.8301,-2.6754,.569;-1.4471,.984,1.1098;2.539,-1.7282,.0856;-1.6316,3.1172,.9873;-1.6193,2.2613,.295;-2.5556,2.2852,-.2805;1.7928,-.0916,-3.0169;3.5183,.9163,-2.2509;-.6281,2.4768,-2.1096;.1808,3.8209,-.6508;2.3515,1.6376,.6889;3.1791,2.2401,1.2112;-.4491,-.1048,-1.2456;-1.5734,-.6104,-.9053;-2.7588,-.272,-1.7887;-1.5773,-1.9959,-.3034;-1.932,.1063,.2898;-2.7342,.7856,-2.0844;-2.6858,-.8718,-2.7125;-3.7218,-.502,-1.3103;-.8387,-2.053,.504;-2.5683,-2.2939,.0676;-1.2591,-2.7101,-1.0814;3.0888,-1.4045,-1.1406;3.8067,-2.0473,-1.6485;/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_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2215.7721564474 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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