Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 4s1p 7s6p5d1f 10s7p1d 3s2p1d 3s2p1d 2s1p 5s3p2d1f 4s3p1d 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 C C N N N C H H Ag P C C C C H C H C H H H C C C C H C H C H H H H H H 1 1 2 2 2 1 3 3 4 5 1 1 1 1 3 1 3 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 1 Ag ECP Def2-ECP 8 Ag 1 361.0225609999998 AuxInfo=1/0/N:1,2,18,14,16,12,13,11;29,25,27,23,24,6,22,3,5,4;9;10/E:(4,5)(6,7);(2,3)(4,5);;/CRV:1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9-1,10.2;;/rA:35nC2C2N1N2NCHHAgP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHHHH/rB:s1;;s3;s4;s5;s6;s6;s1s5;s9;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s6;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s10;s10;s10;/rC:1.4228,1.0138,-.8456;2.3944,.2999,-.4516;1.7004,-1.3394,.1514;.5462,-1.5645,.1201;-.5544,-1.0385,-.1983;-1.7306,-1.8831,-.0757;-1.9614,-2.3658,-1.0426;-1.5347,-2.6982,.6431;-.5973,1.1449,-1.0347;-2.7797,2.045,-1.3749;3.8338,.2218,-.2785;4.466,-.7718,.4822;4.6293,1.2067,-.893;5.8514,-.7758,.6252;3.8595,-1.5393,.961;6.0112,1.1964,-.747;4.1401,1.9794,-1.4892;6.6307,.2041,.014;6.3266,-1.556,1.2251;6.6109,1.9701,-1.2328;7.7173,.1959,.1294;-2.9357,-1.0999,.3762;-4.2014,-1.3815,-.1457;-2.8157,-.0889,1.3374;-5.3254,-.6751,.2832;-4.3073,-2.1621,-.9045;-3.9357,.6238,1.7625;-1.8285,.1412,1.7457;-5.1952,.3333,1.2369;-6.3069,-.9103,-.1353;-3.8236,1.4101,2.5132;-6.0728,.8919,1.5705;-3.0614,2.8682,-2.4969;-3.9053,1.1865,-1.4597;-3.2675,2.9174,-.3712;/R:/0/N:18,29,14,16,25,27,12,13,23,24,2,1,6,11,22,9,3,4,5,10/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.1,18.2,20.4 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 1187 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-30_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1686.2650923508 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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