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:-1.2872,-.0574,-.4052;-1.26,-1.7122,-1.9112;-1.2877,1.8895,-1.4994;-.98,-1.508,.8774;-.9335,1.0295,1.1648;-.6795,-1.7956,2.9575;-.9051,.8069,3.2773;-2.2326,-1.0531,2.4671;-1.1518,-1.0949,2.2468;.546,.2094,2.4366;-.5565,.3107,2.3516;.0409,-3.289,1.1895;-.5461,2.9281,1.941;-.3552,-2.5552,.4682;-.7963,2.3454,1.0391;.3638,-3.6058,-1.3128;-.0359,-2.6566,-.9427;.7025,-1.5552,-.9493;-.3406,2.0633,-2.5492;-2.4305,2.3606,-2.2115;-.6773,-1.6266,-3.201;-2.3546,-2.5682,-2.2257;-3.015,.0136,-.1901;-4.1537,.0788,-.0609;.7034,-.2361,-.8405;1.7945,.4124,-.249;2.7618,-.6088,.3388;2.482,1.3156,-1.2631;1.4326,1.0527,.5772;2.2608,-1.2377,1.0913;3.1548,-1.2703,-.4511;3.6175,-.1159,.8253;1.7868,2.0909,-1.6155;3.3576,1.8205,-.8248;2.8163,.7262,-2.1321;-.9513,3.004,-.1661;-.8912,4.0887,-.2483;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9436845954 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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