Orca 5.0.4 RELEASE 1 2 3 4 5 6 7 7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 7s4p1d 7s4p1d 6s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 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 37 38 Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H 1 2 2 3 3 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 5 2 2 2 2 6 7 2 2 1 Os ECP Def2-ECP 0 Os 1 377.0695219999999 AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;3;38;39/E:2*(1,2,3);;;;;;/CRV:;;1.1,2.1;1.4;;;;/rA:39nOsH2H0P4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s32s33s36;s1;s1;/rC:-.0293,-.5013,-.1787;.0935,.6119,1.222;.1447,1.3188,-.878;-2.3741,-.3202,-.1654;2.3169,-.5846,-.2315;3.0486,-2.1708,-.7707;4.149,-2.1388,-.7621;2.7002,-2.9686,-.0986;2.6883,-2.4001,-1.7834;3.1031,.6371,-1.3439;2.7539,1.6418,-1.066;4.2012,.595,-1.2847;2.7835,.4366,-2.3767;3.1313,-.2751,1.3748;2.8182,-1.0554,2.0838;4.2287,-.2748,1.2894;2.778,.6901,1.7665;-3.0461,1.2427,-.8366;-4.1448,1.267,-.7766;-2.6282,2.0747,-.252;-2.7347,1.3542,-1.8851;-3.2828,-1.6035,-1.0996;-3.0085,-2.5904,-.6996;-4.3732,-1.4678,-1.031;-2.9671,-1.5674,-2.1518;-3.1246,-.4085,1.498;-2.6858,.3905,2.1126;-4.219,-.2969,1.459;-2.8705,-1.3766,1.9537;-.1085,-2.0658,.8228;-.1581,-3.0601,1.413;1.2592,3.225,.1998;-.3248,3.4906,-.0779;-1.1723,2.1163,1.7457;.7953,2.0388,2.3128;-.0088,1.9675,1.3869;.3548,2.7658,.1354;-.0016,.7308,-1.5088;-.0858,-1.4688,-1.5178;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2;3/E:(1,2,3,4,5,6)(12,13);/CRV:7.2,8.4,10.1,11.6,12.4,13.4,14.2; 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 967 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-19_nebtsh_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 134 Dim 338 ENuc 1323.2252945482 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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