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:-1.2877,-.0529,-.4038;-1.2674,-1.7067,-1.9111;-1.2827,1.8949,-1.4963;-.9836,-1.5056,.8771;-.9294,1.0315,1.1668;-.6821,-1.796,2.9568;-.9,.8068,3.2791;-2.2335,-1.0485,2.4684;-1.1531,-1.0932,2.2471;.5488,.206,2.4368;-.5536,.3105,2.3527;.0333,-3.2893,1.1866;-.5353,2.9282,1.9443;-.3618,-2.5539,.4664;-.788,2.3471,1.0421;.3526,-3.6047,-1.3164;-.0443,-2.6548,-.945;.6975,-1.556,-.9517;-.3356,2.0662,-2.5466;-2.4243,2.3705,-2.2073;-.6867,-1.6222,-3.2018;-2.3649,-2.5595,-2.2239;-3.0151,.0241,-.1875;-4.1535,.0938,-.0576;.7019,-.2367,-.8417;1.7952,.408,-.2499;2.7583,-.6164,.3393;2.4869,1.3078,-1.2641;1.4352,1.0503,.5756;2.2544,-1.2427,1.0921;3.1494,-1.2799,-.4497;3.6155,-.1262,.8261;1.7947,2.0852,-1.618;3.3638,1.81,-.8256;2.8199,.7165,-2.1324;-.9417,3.0072,-.1624;-.8782,4.0918,-.2437;/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_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9800327299 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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