Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 4s1p 7s4p1d 7s4p1d 7s6p5d1f 3s2p1d 2s1p 3s2p1d 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 38 39 40 C C C C C C H H H H C O N O C H H H Pd O C H H H O O C O C H H H H H H C O C H H H 1 1 1 1 1 1 2 2 2 2 1 3 4 3 1 2 2 2 5 3 1 2 2 2 3 3 1 3 1 2 2 2 2 2 2 1 3 1 2 2 2 1 Pd ECP Def2-ECP 18 Pd 1 388.5615999999998 AuxInfo=1/0/N:15,5,4,6,3,1,2,11,13,12,14;29,27,28,26;38,36,25,37;21,20;19/E:;;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3C3C3C3C3C3HHHHC3O1NOCHHHPdOCHHHOOC3OCHHHHHHC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s11;s13;s14;s15;s15;s15;s1;;s20;s21;s21;s21;s19;s19;s26;s27;s27;s29;s29;s29;s28;s13;s20;s25;s36;s36;s38;s38;s38;/rC:1.1252,-.9523,-.5086;1.9579,.1662,-.7828;2.7618,.1063,-1.9444;2.7786,-1.0233,-2.7401;1.9875,-2.1396,-2.4059;1.1773,-2.1301,-1.283;3.3903,.9755,-2.1539;3.416,-1.0572,-3.6255;1.9915,-3.0211,-3.0525;.5371,-2.9773,-1.0262;2.1593,1.3572,.1174;2.7746,2.3387,-.2373;1.5524,1.2501,1.3465;1.8753,2.1735,2.2993;1.0738,3.3285,2.1723;.0018,3.0789,2.2572;1.3671,3.9875,3.0003;1.264,3.8371,1.2142;-.4221,.1335,-.4451;1.2419,-1.5248,1.3617;2.3,-2.4211,1.6059;2.1386,-2.9392,2.5643;2.3862,-3.1707,.8012;3.2392,-1.8521,1.6579;-2.0326,-.9305,.5322;-1.9078,1.7272,-.869;-3.1207,1.7455,-.6801;-3.7894,.7785,-.1205;-3.9613,2.9116,-1.0974;-4.6745,2.5835,-1.8683;-4.5509,3.2694,-.2414;-3.3288,3.714,-1.4915;-3.1638,.027,.156;1.3785,.3164,1.7271;.307,-1.9899,1.4301;-2.0051,-2.0524,1.1393;-.9684,-2.6382,1.4909;-3.3434,-2.6861,1.4183;-4.0088,-1.9614,1.9093;-3.8149,-2.9645,.4637;-3.2258,-3.5779,2.0441;/R:/0/N:29,38,15,4,5,3,6,27,36,2,1,11,13,28,37,12,14,26,25,19;21,20/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.3; 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-13_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2222.6132378168 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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