Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s4p1d 4s1p 7s6p5d1f 3s2p1d 3s2p1d 3s2p1d 2s1p 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 38 39 40 C O N O C H H H C C C C C C H H H H H Pd O C C H H H O O C O C H H H H O H C H H H 1 2 3 2 1 4 4 4 1 1 1 1 1 1 4 4 4 4 4 5 2 1 1 4 4 4 2 2 1 2 1 4 4 4 4 2 4 1 4 4 4 1 Pd ECP Def2-ECP 19 Pd 1 388.5615999999998 AuxInfo=1/0/N:5,12,11,13,10,14,9,1,3,2,4;31,29,30,28;23,22,21,27;38,36;20/E:(3,4)(5,6);;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3O1NOCHHHC3C3C3C3C3CHHHHH2PdOC3CHHHO1OC3OCHHHHOHCHHH/rB:s1;s1;s3;s4;s5;s5;s5;s1;s9;s10;s11;s12;s9s13;s10;s11;s12;s13;s14;s3s14s19;s20;s21;s22;s23;s23;s23;s22;s20;s28;s29;s29;s31;s31;s31;s30;;s36;s36;s38;s38;s38;/rC:-.6778,-2.6026,-.1738;-.8817,-3.776,.0761;.4887,-1.9231,-.0174;1.5378,-2.645,.5091;1.4632,-2.7545,1.9249;1.3847,-1.7558,2.384;.5942,-3.3714,2.194;2.3887,-3.2527,2.2432;-1.7077,-1.6482,-.6967;-2.8662,-2.098,-1.3168;-3.7652,-1.167,-1.8379;-3.5106,.2032,-1.7318;-2.357,.6549,-1.0955;-1.4452,-.2703,-.5618;-3.037,-3.1746,-1.3915;-4.6749,-1.5107,-2.3366;-4.2225,.9231,-2.1423;-2.1731,1.7248,-.9781;-1.0589,.1061,.6081;.6004,.0167,-.3777;.6076,1.9855,-.8619;.2297,2.9405,-.1076;.5291,4.3188,-.6463;1.6052,4.516,-.5248;.3081,4.3669,-1.7209;-.0386,5.0775,-.0947;-.3319,2.8308,.9946;2.7015,.2414,-.4672;3.6914,-.4769,-.6118;3.7082,-1.7639,-.4674;5.0087,.1186,-.9931;4.9425,1.2113,-1.0031;5.788,-.221,-.2967;5.2847,-.2478,-1.9934;2.8233,-2.1303,-.1295;-1.1562,.6543,1.9594;-.7799,1.5559,1.6594;-2.478,.811,2.4088;-2.878,-.1762,2.6821;-2.5133,1.4597,3.2996;-3.1319,1.2487,1.6328;/R:/0/N:31,23,5,11,12,10,13,29,22,9,1,14,3,30,27,2,4,28,21,20,19;38,36/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,20.5,21.2; 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 1327 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-14_nebtsh_5_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2240.3610405598 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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