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:.5782,.3923,.0116;-.6043,2.1109,-.7243;1.9259,-.248,-1.6571;-.7032,.3892,1.4487;1.1068,-1.2916,.8201;-1.1781,-.7578,3.1663;1.2696,-1.894,2.8531;.3228,.1845,3.2386;-.3084,-.4294,2.5684;-.1463,-2.5246,2.0012;.5125,-1.6352,2.0874;-2.7135,.5969,1.9891;2.2169,-3.0513,.6753;-1.9828,.6888,1.1651;1.9561,-2.0955,.1915;-2.1371,2.8233,1.0325;-2.1277,1.9647,.3435;-3.0577,1.9967,-.2421;1.2869,-.4363,-2.918;3.0295,.5219,-2.1298;-1.1036,2.152,-2.0487;-.2949,3.4957,-.5882;1.8273,1.287,.797;2.6528,1.8793,1.3339;-.9702,-.4169,-1.1751;-2.1005,-.9144,-.842;-3.2756,-.5815,-1.7416;-2.1144,-2.292,-.2231;-2.4678,-.1841,.3414;-3.242,.4713,-2.0537;-3.1998,-1.1973,-2.6545;-4.2444,-.7978,-1.2688;-1.3823,-2.3399,.5902;-3.1101,-2.581,.1427;-1.7917,-3.0177,-.9883;2.5223,-1.788,-1.0312;3.2225,-2.4523,-1.5366;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2216.3038374333 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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