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:-2.1987,.3162,.277;-.01,-1.0645,-.9125;1.2098,-1.7555,-1.2238;-1.2309,-1.7731,-1.1763;-2.3972,-.7902,-1.1847;-3.3805,-1.2877,-1.2052;-2.3153,-.1383,-2.0699;2.3605,-.7557,-1.2773;2.2344,-.1049,-2.1582;2.2031,.3473,.192;.024,1.661,1.8043;.0382,2.3513,2.7333;.004,.5656,.4198;-.0305,1.8442,-.8001;-.0543,2.6573,-1.6235;-3.2808,1.7483,-.065;-4.3167,1.4396,-.2717;3.2517,1.7942,-.1899;2.8127,2.3418,-1.0361;1.4666,-2.5645,-.491;1.1272,-2.2699,-2.202;3.3494,-1.2389,-1.3366;-1.4473,-2.5856,-.4342;-1.1788,-2.2866,-2.157;3.1629,-.5059,1.4984;4.2161,-.645,1.2095;-3.0953,-.5482,1.6203;-2.617,-1.5216,1.7995;.0188,-1.0794,.6005;.0335,-.7746,1.498;-4.1569,-.7022,1.3726;-3.0177,.0415,2.5457;-2.8819,2.3011,-.9276;-3.2705,2.4211,.8054;2.7053,-1.4861,1.6944;3.1133,.0816,2.4271;3.2657,2.4664,.6808;4.2831,1.4997,-.4363;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2008.1362849411 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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