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:-.6767,-2.6023,-.1714;-.8809,-3.7758,.0778;.4896,-1.9228,-.0131;1.5382,-2.645,.5138;1.4631,-2.7543,1.9296;1.385,-1.7555,2.3885;.5938,-3.3707,2.1984;2.3883,-3.2529,2.2482;-1.7059,-1.6478,-.6952;-2.8641,-2.0975,-1.316;-3.7628,-1.1665,-1.8376;-3.5084,.2037,-1.7309;-2.3553,.6554,-1.0938;-1.4435,-.2698,-.56;-3.0348,-3.174,-1.3909;-4.6721,-1.5102,-2.3369;-4.2203,.9236,-2.1415;-2.1721,1.7253,-.9752;-1.0578,.1072,.6102;.6022,.0166,-.3745;.6118,1.9847,-.8612;.227,2.9414,-.1127;.5276,4.3186,-.6534;1.6009,4.5212,-.5173;.3214,4.3613,-1.7311;-.0508,5.0771,-.1128;-.3421,2.8342,.986;2.7037,.2401,-.4612;3.693,-.4789,-.6069;3.709,-1.7659,-.4624;5.0083,.116,-.9957;4.9593,1.2087,-.9467;5.8053,-.2737,-.3479;5.2419,-.1962,-2.0252;2.8238,-2.1317,-.1248;-1.1565,.6584,1.9602;-.7846,1.5607,1.6564;-2.4787,.8104,2.4097;-2.8736,-.1774,2.6881;-2.5169,1.4633,3.2974;-3.1353,1.241,1.632;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2240.3383861114 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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