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:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB:s1;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:.019,-.0647,-.1504;.2921,.9912,1.2199;.1566,1.6717,-.7614;-2.3345,.0999,-.2073;2.3604,-.2019,-.2647;3.0514,-1.8929,-.3173;4.1494,-1.8815,-.3966;2.7593,-2.4299,.5967;2.6182,-2.4226,-1.1774;3.093,.5882,-1.745;2.8002,1.6483,-1.7652;4.1916,.5187,-1.7379;2.697,.0983,-2.6466;3.2765,.5985,1.1;2.9589,.1546,2.0541;4.3671,.5026,.985;2.9921,1.6604,1.116;-3.0232,1.6765,-.8311;-4.1235,1.6527,-.8339;-2.6711,2.493,-.1862;-2.6623,1.8486,-1.8559;-3.1565,-1.1315,-1.2836;-2.8802,-2.1409,-.9466;-4.2525,-1.0234,-1.2661;-2.7846,-1.0067,-2.3102;-3.1749,-.1318,1.398;-2.7907,.6217,2.0994;-4.2674,-.0357,1.3033;-2.9267,-1.1297,1.7886;-.1029,-1.6181,.871;-.2036,-2.5671,1.5236;1.4431,3.5836,1.3649;.0293,4.1379,.7046;-1.4164,2.3259,1.4935;.0859,1.9676,2.8483;-.2138,2.2567,1.6935;.5476,3.3118,.9753;.113,1.1867,-1.4595;-.0846,-1.0192,-1.521;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,10.1,11.7,12.4,13.4,14.2 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_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 134 Dim 338 ENuc 1314.5709600957 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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