Orca 5.0.4 RELEASE 1 2 3 4 5 6 7 7s4p1d 7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 10s7p6d 3s2p1d 5s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 4s4p2d 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 C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H 1 1 1 1 1 1 2 1 3 3 3 3 4 1 1 1 5 3 1 5 6 1 3 3 3 3 3 3 7 3 3 3 3 3 3 3 3 3 1 Pd ECP Def2-ECP 2 I ECP Def2-ECP 6 Pd 1 28 I 2 452.43943099999996 AuxInfo=1/1/N:22,6,1,5,2,4,19,8,3,17,20,21;14,15,16,13;29;7/E:;(1,2,3);;/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11-1;;;/rA:38nC3C3C3C3C3C3PdC3HHHHP4CCCNHCNOCHHHHHHIHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;;s5;s6;s1;s2;s7;s13;s13;s13;s3;s17;s8s17;s7s8;s20;s21;s22;s22;s22;s19;s19;s8;s7;s15;s15;s15;s14;s14;s14;s16;s16;s16;/rC:2.6906,2.1428,-.9813;2.3051,2.2088,.3535;1.0379,1.7364,.7296;.204,1.1002,-.2187;.5824,1.1292,-1.5696;1.8242,1.6328,-1.9552;-1.0833,-.5282,.1991;-1.5045,1.8531,.5941;-.0936,.7175,-2.3247;2.1195,1.6254,-3.0065;3.6716,2.5265,-1.2728;2.9617,2.6677,1.098;.6126,-2.0497,.1256;.5433,-3.1021,-1.3626;2.3154,-1.3906,.1099;.6575,-3.2294,1.5169;.4799,1.946,1.9659;.9335,2.5978,2.589;-.9625,1.836,2.0129;-2.5261,1.0393,.3325;-3.0837,1.3757,-.8751;-4.3108,.7067,-1.0596;-5.0377,.9965,-.2831;-4.6748,1.0207,-2.0465;-4.1712,-.386,-1.0333;-1.3028,.9004,2.4914;-1.3876,2.6778,2.5856;-1.4677,2.7981,.0341;-2.8339,-2.5183,.506;2.4456,-.7039,-.7379;3.0438,-2.2128,.0381;2.4935,-.8245,1.0346;.6188,-2.4643,-2.2552;-.4311,-3.6111,-1.3766;1.3596,-3.8407,-1.3681;1.4905,-3.9392,1.3974;-.3018,-3.7638,1.5571;.7818,-2.6708,2.4557;/R:/0/N:22,14,15,16,1,6,2,5,19,8,3,4,29,17,20,21,13,7/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.4 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 1153 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-28_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 385 ENuc 2096.1742201755 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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66.1378 66.2132 66.3603 66.4096 66.4222 66.5564 66.8954 66.9745 67.4587 67.6429 67.9795 68.3663 69.0099 69.7071 70.7589 70.9488 71.2312 72.3613 72.9912 73.3539 73.5778 74.3265 74.3624 74.4953 74.5676 75.1533 75.5803 76.3354 77.3487 77.6010 77.8331 78.1584 78.4845 79.1750 79.5524 79.5846 79.9292 80.1916 80.3354 80.4801 80.6233 80.8401 81.1028 82.7333 83.2340 83.9354 84.4148 85.4331 87.9157 88.6964 92.6123 94.0015 98.0909 101.3492 512.2648 515.9010 517.7556 1405.2355 1530.6526 0.0000000 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 C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H -0.016684 -0.045291 0.178390 -0.342436 0.004691 -0.033999 -0.103999 -0.056757 0.054112 0.014813 0.022542 -0.005473 0.147656 -0.172355 -0.186371 -0.171917 -0.245211 0.127983 0.266617 -0.118546 -0.302400 0.134112 0.047217 0.046676 0.073062 0.092041 0.057789 0.089784 -0.344157 0.097980 0.066025 0.092175 0.092390 0.110691 0.066410 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