Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s6p5d1f 10s7p1d 4s1p 14s10p6d 7s4p1d 3s2p1d 5s3p2d1f 4s3p1d 2s1p 5s4p3d 3s2p1d 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 C C C C C C C P H H H H H H H H H H H H H Br O C O O H H H H 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 1 6 6 4 4 4 4 1 Pd ECP Def2-ECP 6 Pd 1 445.4564609999998 AuxInfo=1/1/N:1,6,2,14,13,5,3,15,12,8,9,4,10,11,32,34,33,31,25;30;16;7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,12.3,13.3,14.3,15.3,17.1,19.2;;;/rA:38nC3C3C3C3C3C3PdCCC3CC3C3C3C3P4HHHHHHHHH2HHHHBrOC3O1OHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s9;s7s10;s11;s12;s13;s10s14;s7;s16;s2;s16;s16;s15;s5;s6;s1;s11;s8;s8;s9;s9;s7;s25;s31;s32;s32;s34;s12;s14;s13;/rC:2.5023,-2.5646,-.7094;1.1583,-2.2174,-.8656;.5473,-1.2806,-.022;1.3117,-.6766,.9916;2.6554,-1.0383,1.143;3.2541,-1.9794,.3065;-1.3879,-.8571,-.311;.7092,.4251,1.812;.7769,1.7738,1.0726;.4436,1.7175,-.3946;-.7941,1.1784,-.8338;-1.1015,1.233,-2.2067;-.1966,1.7442,-3.1385;1.0261,2.2401,-2.6951;1.3342,2.2387,-1.3324;-1.922,-2.9056,.431;-2.9414,-2.9578,1.4119;.5779,-2.6873,-1.6661;-.9524,-3.7332,1.0623;-2.445,-3.8621,-.4785;2.2909,2.6482,-.9932;3.2429,-.5615,1.935;4.3044,-2.2504,.4457;2.9573,-3.2975,-1.3826;-1.7096,1.4041,.0836;1.2244,.5286,2.7796;-.3361,.1834,2.0478;1.7895,2.1958,1.1829;.0642,2.4573,1.5664;-3.8876,-.7265,-.9256;-2.361,2.0762,1.0145;-2.4702,1.5105,2.1666;-2.0012,1.8962,3.2218;-3.1767,.3388,2.1674;-3.5231,.202,1.266;-2.0791,.867,-2.5359;1.7482,2.6422,-3.4123;-.447,1.76,-4.203;/R:/0/N:6,1,14,13,5,15,2,8,9,12,4,10,3,32,11,30,34,33,31,16,7,25/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4,22.2 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 1267 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-27_dhs_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2664.2693248542 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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