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:2.69,2.1482,-.977;2.3036,2.2104,.3579;1.0365,1.736,.7319;.2038,1.1016,-.2185;.5829,1.1345,-1.5691;1.8245,1.6403,-1.9527;-1.0824,-.5285,.1957;-1.5059,1.8518,.5952;-.0922,.7242,-2.3257;2.1203,1.636,-3.0039;3.6708,2.5335,-1.2669;2.9594,2.6678,1.104;.6135,-2.05,.1224;.5387,-3.1129,-1.358;2.3163,-1.3913,.0954;.6632,-3.2198,1.5219;.4777,1.9421,1.9685;.9305,2.593,2.593;-.9648,1.8321,2.0142;-2.5265,1.0375,.3311;-3.0833,1.3753,-.8764;-4.3088,.7044,-1.0637;-5.0372,.9912,-.2875;-4.6723,1.0196,-2.0504;-4.1672,-.3881,-1.0392;-1.3055,.8956,2.4909;-1.3902,2.6729,2.5881;-1.4696,2.7979,.037;-2.8325,-2.5182,.5089;2.4429,-.7096,-.757;3.0443,-2.214,.0253;2.4986,-.8196,1.0159;.6111,-2.4817,-2.2555;-.4359,-3.6219,-1.3649;1.3549,-3.8516,-1.361;1.4953,-3.931,1.4043;-.2962,-3.7533,1.5695;.7916,-2.6546,2.4562;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 385 ENuc 2096.1124640763 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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0.8932 0.9079 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 18.0000 6.0000 1.0000 1.0000 1.0000 1.0000 15.0000 6.0000 6.0000 6.0000 7.0000 1.0000 6.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 25.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0165 -0.0453 0.1780 -0.3418 0.0044 -0.0339 -0.1043 -0.0569 0.0541 0.0148 0.0225 -0.0055 0.1477 -0.1724 -0.1865 -0.1720 -0.2452 0.1280 0.2665 -0.1184 -0.3023 0.1341 0.0473 0.0467 0.0731 0.0921 0.0578 0.0898 -0.3441 0.0979 0.0660 0.0922 0.0925 0.1106 0.0664 0.0638 0.1068 0.0921 3.8431 3.8339 3.8924 3.8132 3.9210 3.8257 2.9755 3.8329 0.9763 0.9827 0.9811 0.9901 4.1947 3.8789 3.8859 3.8714 3.2429 0.9930 3.7949 2.9567 2.0873 3.8344 0.9894 0.9856 1.0059 0.9748 0.9765 0.9798 1.0729 1.0050 0.9878 0.9923 0.9840 1.0058 0.9870 0.9878 1.0167 0.9854 3.8431 3.8339 3.8924 3.8132 3.9210 3.8257 2.9755 3.8329 0.9763 0.9827 0.9811 0.9901 4.1947 3.8789 3.8859 3.8714 3.2429 0.9930 3.7949 2.9567 2.0873 3.8344 0.9894 0.9856 1.0059 0.9748 0.9765 0.9798 1.0729 1.0050 0.9878 0.9923 0.9840 1.0058 0.9870 0.9878 1.0167 0.9854 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.4027 1.3458 0.9771 1.3450 0.9852 1.2064 1.1654 1.3748 0.5160 0.4686 0.1042 1.4030 0.9664 0.9875 0.1020 0.7589 0.5197 0.1107 0.7338 0.9651 1.2672 0.9006 1.0320 1.0230 1.0287 0.9547 0.9457 0.9467 0.9530 0.9456 0.9564 0.9457 0.9437 0.9575 0.9286 0.9873 0.9219 0.9352 0.9508 0.9148 0.9714 0.9759 0.9566 0 1 0 5 0 10 1 2 1 11 2 3 2 16 3 4 3 6 3 7 3 28 4 5 4 8 5 9 6 7 6 12 6 19 6 20 6 28 7 18 7 19 7 27 12 13 12 14 12 15 13 32 13 33 13 34 14 29 14 30 14 31 15 35 15 36 15 37 16 17 16 18 18 25 18 26 19 20 20 21 21 22 21 23 21 24 -0.055777533 -1419.579332129568 160.27652 -158.02475 2.25177 136.81860 -135.55986 1.25875 -28.63679 28.84866 0.21187 2.58840 6.57918 298.15 1.00 472.58 -1419.57933213 0.30593434 0.01902641 0.00141627 0.00141627 -1419.25153884 0.02185895 0.30593434 0.32779329 -1419.25153884 0.00094421 -1419.25059463 0.00000000 0.03407648 0.01642474 0.02107076 0.07157198 -1419.25059463 -0.07157198 -1419.32216661 0.25716551