Orca 5.0.4 RELEASE 1 2 3 4 5 6 10s7p1d 7s4p1d 7s4p1d 4s1p 7s4p1d 14s9p5d1f 4s3p1d 3s2p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 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 37 P N C C C H H C H P C O Mn C O C H C H H H H H H C H C H H H H H H H H H H H 1 2 3 3 3 4 4 3 4 1 3 5 6 3 5 3 4 3 4 4 4 4 4 4 3 4 3 4 4 4 4 4 4 4 4 4 4 4 282.998071 AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1981,.3195,.2806;-.0143,-1.0619,-.9175;1.2035,-1.7542,-1.2335;-1.2372,-1.767,-1.1815;-2.4016,-.7817,-1.1845;-3.3858,-1.2773,-1.2047;-2.32,-.127,-2.0677;2.3561,-.7564,-1.2856;2.2295,-.1023,-2.1639;2.2036,.3415,.1879;.0297,1.6541,1.8087;.0465,2.341,2.7402;.0054,.5634,.4205;-.0283,1.8461,-.7952;-.0517,2.662,-1.6159;-3.2775,1.7552,-.055;-4.3145,1.4495,-.2607;3.2545,1.7876,-.1907;2.8151,2.3391,-1.0342;1.46,-2.5662,-.5039;1.118,-2.265,-2.2133;3.3438,-1.2414,-1.3486;-1.4539,-2.5815,-.4419;-1.188,-2.2772,-2.1641;3.1641,-.5183,1.4895;4.2165,-.6586,1.198;-3.0945,-.5471,1.6226;-2.618,-1.5221,1.7981;.0172,-1.082,.5954;.034,-.7805,1.494;-4.1568,-.6981,1.3761;-3.0142,.0395,2.5496;-2.8788,2.3097,-.9166;-3.264,2.4252,.8175;2.7049,-1.4983,1.6828;3.1175,.0659,2.4204;3.2715,2.4567,.6824;4.2848,1.4918,-.4401;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4 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 1070 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-4_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2008.1460443939 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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