Orca 5.0.4 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 7s4p1d 4s1p 5s3p2d1f 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 1 2 2 2 2 3 4 3 4 3 3 3 3 3 3 4 4 4 4 4 4 1 Pd ECP Def2-ECP 0 Pd 1 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;6,4,5;8,2,3;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.5323,.1792,1.4401;1.1673,1.1861,1.2508;1.5254,-.7955,2.1028;-2.3282,1.4111,2.0852;-2.279,-.7498,1.7923;-2.91,.3146,2.1098;-3.9748,.2227,2.4039;1.961,.2911,1.71;3.041,.5432,1.7324;-.2584,.9843,-1.7576;-.9981,-.0163,-1.1138;-.3682,-1.2164,-.7292;1.0941,.7892,-2.0102;1.7181,-.4073,-1.6385;.9923,-1.4099,-1.007;-.959,-2.0199,-.2824;1.4766,-2.3417,-.7095;-.7465,1.9148,-2.0542;-2.0754,.1012,-.9741;1.6736,1.5731,-2.503;2.7805,-.5537,-1.8479;/R:/0/N:10,11,13,12,14,15;8,6,3,2,4,5,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 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 765 RIJ-COSX (HFX calculated with COS-X)) on IntName nebtsh_Pd_benzene_CH_irc_run_2 HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 960.2771359049 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. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.729e-04 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.012 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 600 inithess read DE_Init_Displ 1.0 hess_filename "nebtsh_Pd_benzene_CH_freq_run_2.hess" maxcore 3000 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;6,4,5;8,2,3;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.5323,.1792,1.4401;1.1673,1.1861,1.2508;1.5254,-.7955,2.1028;-2.3282,1.4111,2.0852;-2.279,-.7498,1.7923;-2.91,.3146,2.1098;-3.9748,.2227,2.4039;1.961,.2911,1.71;3.041,.5432,1.7324;-.2584,.9843,-1.7576;-.9981,-.0163,-1.1138;-.3682,-1.2164,-.7292;1.0941,.7892,-2.0102;1.7181,-.4073,-1.6385;.9923,-1.4099,-1.007;-.959,-2.0199,-.2824;1.4766,-2.3417,-.7095;-.7465,1.9148,-2.0542;-2.0754,.1012,-.9741;1.6736,1.5731,-2.503;2.7805,-.5537,-1.8479;/R:/0/N:10,11,13,12,14,15;8,6,3,2,4,5,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 -737.31910325 960.27713590 -1697.59623915 -2966.79241984 1269.19618069 -1389.59948999 652.28038674 2.13037141 52.999978672833 52.999978672833 105.999957345666 -66.691061907794 -3.751122885960 -70.442184793753 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 -523.7279 -523.5720 -523.2819 -522.8906 -282.1500 -281.8838 -279.4540 -279.3997 -279.1507 -279.1375 -279.1190 -279.1154 -96.5675 -61.0006 -60.0639 -59.7240 -30.7368 -30.4139 -27.7595 -27.5120 -24.3491 -21.3126 -21.2570 -17.3151 -17.3063 -17.1235 -16.7401 -15.1636 -14.4498 -14.0882 -13.7415 -13.2903 -13.2012 -13.1833 -13.0528 -12.8197 -12.3189 -12.2919 -11.2261 -10.7697 -10.2162 -10.1774 -9.8001 -9.6354 -9.3081 -9.2087 -8.9263 -8.5852 -8.4528 -8.1196 -7.9592 -7.3289 -7.0504 -3.5148 -0.8131 -0.6197 0.0026 0.3663 1.1236 1.4809 1.7938 1.9658 2.6139 2.9897 3.1391 3.3265 3.5846 3.6875 4.1308 4.4433 4.5725 5.3782 7.2379 7.3385 7.5865 7.6264 7.7259 7.9731 8.2099 8.5106 9.1932 9.8238 10.3776 10.9878 11.3880 11.6025 12.2181 12.5301 12.5663 13.1913 13.3889 13.6628 13.7876 14.2607 14.5277 14.7287 15.2324 15.4398 15.7658 15.9161 16.4428 16.7388 16.9451 17.0672 17.4548 17.6348 17.8970 18.0487 18.4762 18.6459 19.1399 19.5769 19.7249 20.2152 20.3747 21.0606 21.3209 21.4670 21.7676 22.3828 22.5979 24.1086 24.4661 24.6917 26.0277 27.1296 27.8171 28.0159 28.1880 28.8312 29.1456 29.9585 30.4311 30.6368 31.6572 31.9553 32.4500 33.4502 34.1643 34.6065 34.7171 35.3080 35.4578 35.6035 36.5054 36.6466 36.8363 37.4525 37.6592 38.1814 40.9055 42.7299 43.3211 43.6878 44.3647 44.9132 45.0896 45.4426 45.6736 46.3561 47.1159 47.4373 47.6905 47.8275 47.9825 48.1159 48.2469 48.6095 49.0421 49.3628 49.8817 50.3294 52.9783 53.7354 53.7970 53.9813 54.2154 54.6365 54.8319 54.9782 56.5623 57.2155 57.6064 58.3651 59.4483 59.8196 60.8978 61.8900 62.4257 62.6776 62.7599 62.8825 63.2997 63.5996 63.7793 63.9569 64.4636 64.5365 65.1440 65.3840 66.0837 66.7797 69.3054 70.4345 71.1019 71.3562 71.5813 71.7431 71.9777 72.2299 73.7376 73.7996 74.3630 74.4775 74.8533 75.1966 75.5577 77.7275 77.9814 79.3340 80.5811 80.9044 81.5628 81.8405 82.7587 83.2575 84.8514 85.2051 86.0684 86.6714 88.2807 93.9460 94.1081 96.9280 97.5349 98.5794 99.2242 99.4984 1401.4010 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 0.394485 -0.353698 -0.324710 -0.323220 -0.360029 0.381125 0.048044 0.378562 0.039763 0.024151 -0.083618 -0.095466 0.004205 -0.034883 0.022147 0.077714 0.042132 0.037899 0.061520 0.032397 0.031482 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H -0.124396 -0.093474 -0.143411 -0.124246 -0.108990 0.155448 0.019305 0.146538 0.015124 -0.007781 0.005768 0.002446 -0.005724 -0.021603 -0.004670 0.063442 0.045953 0.044235 0.057238 0.040116 0.038683 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 17.6055 8.3537 8.3247 8.3232 8.3600 5.6189 0.9520 5.6214 0.9602 5.9758 6.0836 6.0955 5.9958 6.0349 5.9779 0.9223 0.9579 0.9621 0.9385 0.9676 0.9685 18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3945 -0.3537 -0.3247 -0.3232 -0.3600 0.3811 0.0480 0.3786 0.0398 0.0242 -0.0836 -0.0955 0.0042 -0.0349 0.0221 0.0777 0.0421 0.0379 0.0615 0.0324 0.0315 2.6471 2.1983 2.1881 2.2029 2.1904 3.9683 0.9849 3.9805 0.9855 3.8481 3.8439 3.8371 3.8686 3.8658 3.8495 0.9785 0.9837 0.9808 0.9836 0.9814 0.9814 2.6471 2.1983 2.1881 2.2029 2.1904 3.9683 0.9849 3.9805 0.9855 3.8481 3.8439 3.8371 3.8686 3.8658 3.8495 0.9785 0.9837 0.9808 0.9836 0.9814 0.9814 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 0.6856 0.3664 0.4364 0.6390 0.1578 0.1652 1.3183 1.6634 1.6137 1.3553 0.9496 0.9464 1.3471 1.4206 0.9850 1.2895 0.9760 1.3383 0.9747 1.3580 0.9839 1.4160 0.9870 0.9870 0 1 0 2 0 3 0 4 0 10 0 11 1 7 2 7 3 5 4 5 5 6 7 8 9 10 9 12 9 17 10 11 10 18 11 14 11 15 12 13 12 19 13 14 13 20 14 16 -0.024756184 -737.343859432372 21.19293 -21.13025 0.06268 -6.56504 6.46956 -0.09548 -54.21203 53.27981 -0.93222 0.93919 2.38723