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;8,2,3;6,4,5;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:21nPdOOO1OC3HC3HC3CC3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.1017,.4045,1.6691;1.7882,1.2188,1.6525;.7694,.923,3.5576;-2.78,.4541,.2265;-1.9211,-.3194,2.1363;-2.876,-.0606,1.3531;-3.8828,-.3373,1.7273;1.7782,1.3008,2.9163;2.6647,1.7086,3.4411;.4307,.9151,-1.2226;-.2393,.0106,-.3739;-.2094,-1.363,-.6903;1.1051,.4603,-2.3485;1.1346,-.9067,-2.6362;.4784,-1.8197,-1.8096;-.7445,-2.0725,-.0527;.5014,-2.8866,-2.0433;.4164,1.9827,-.9901;-1.4192,.3948,-.0118;1.6158,1.1686,-3.0048;1.673,-1.2632,-3.5181;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1 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 dhs_Pd_benzene_CH_run_2_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 931.0249251869 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 2.827e-04 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.021 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 600 inithess read DE_Init_Displ 0.5 hess_filename "dhs_Pd_benzene_CH_run_2_freq.hess" maxcore 3000 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;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:21nPdOOO1OC3HC3HC3CC3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.1017,.4045,1.6691;1.7882,1.2188,1.6525;.7694,.923,3.5576;-2.78,.4541,.2265;-1.9211,-.3194,2.1363;-2.876,-.0606,1.3531;-3.8828,-.3373,1.7273;1.7782,1.3008,2.9163;2.6647,1.7086,3.4411;.4307,.9151,-1.2226;-.2393,.0106,-.3739;-.2094,-1.363,-.6903;1.1051,.4603,-2.3485;1.1346,-.9067,-2.6362;.4784,-1.8197,-1.8096;-.7445,-2.0725,-.0527;.5014,-2.8866,-2.0433;.4164,1.9827,-.9901;-1.4192,.3948,-.0118;1.6158,1.1686,-3.0048;1.673,-1.2632,-3.5181;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1 -737.31770974 931.02492519 -1668.34263493 -2908.24197120 1239.89933627 -1389.57176828 652.25405854 2.13041491 52.999981351661 52.999981351661 105.999962703322 -66.688616080972 -3.762119733973 -70.450735814945 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 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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 -523.7345 -523.4439 -523.2543 -523.2479 -282.2206 -282.0458 -279.3206 -279.3190 -279.2678 -279.1308 -279.1150 -279.0944 -96.3519 -60.4690 -60.3230 -59.3336 -30.6846 -30.5909 -28.1027 -27.6047 -24.3065 -21.2835 -21.2645 -17.7079 -17.2869 -17.0404 -16.8659 -15.2517 -14.6574 -14.1418 -14.1219 -13.5621 -13.2809 -13.0752 -12.9628 -12.8597 -12.3124 -12.1866 -11.4377 -10.6333 -10.2934 -10.1687 -9.9214 -9.7391 -9.2211 -9.0803 -8.8832 -8.2701 -8.1958 -7.9042 -7.7357 -7.4152 -7.2678 -2.9098 -0.8151 -0.5984 -0.0577 0.2341 1.0195 1.1929 1.8460 1.9748 2.5457 2.9261 2.9405 3.2077 3.3425 3.8030 4.4950 4.6722 5.4426 6.1733 7.0477 7.3010 7.6926 7.8155 7.9178 8.3122 8.4019 8.8116 9.5069 10.5739 10.7870 11.2212 11.3401 11.5336 12.0831 12.6827 12.9569 13.0066 13.2262 13.4471 13.5438 14.0895 14.6284 14.6926 14.8788 15.1364 15.3286 15.9026 16.3286 16.4121 16.5014 16.8081 17.0697 17.1652 17.5852 18.0170 18.3397 18.6486 19.0832 19.1959 19.6238 19.7905 20.0051 20.4136 20.9257 21.1280 21.7257 22.6828 23.0321 23.8769 24.4007 24.9445 25.8337 27.4439 27.8738 27.9987 28.9356 29.3435 29.6141 29.7390 30.1242 31.0631 31.3709 32.5030 32.6348 33.5824 34.0025 34.5081 34.6804 35.2763 35.4696 36.4965 36.5488 37.1870 37.5100 38.1189 39.5955 40.0707 41.6025 43.0792 43.4688 43.7827 44.4110 44.7201 45.3184 45.3811 45.4645 46.0781 46.2085 47.1166 47.4637 47.5885 47.8123 48.0671 48.3149 48.9223 49.1833 49.3298 50.1236 50.6412 52.1792 52.5015 52.8122 53.7134 54.0189 54.1032 54.4449 54.7644 56.6407 56.8093 57.0604 57.9125 58.2121 58.9373 60.0115 60.5308 61.9652 62.6534 62.9732 63.2171 63.7122 63.9462 64.2110 64.6105 64.7896 65.0420 65.3157 65.8392 66.2156 66.5245 67.6601 69.7748 70.7247 71.3122 71.4034 71.6949 71.9272 72.4789 73.1131 73.6754 73.8473 74.3080 74.5649 75.9850 76.8730 78.3163 78.5444 78.8894 80.5436 81.2359 81.5906 82.2565 82.9008 84.7751 84.9970 86.0212 86.9823 87.2584 90.5119 92.5456 94.6317 96.6626 97.3682 98.7904 98.8551 100.8081 1401.0213 -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 0.283556 -0.357386 -0.338197 -0.307514 -0.354666 0.327216 0.063609 0.399503 0.045431 0.060788 -0.326805 0.041712 -0.015292 -0.001468 -0.011634 0.046736 0.029165 0.047128 0.302176 0.030085 0.035854 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 -0.197973 -0.113411 -0.121227 -0.141278 -0.086821 0.140143 0.029827 0.162666 0.019661 0.038155 -0.065656 0.029963 -0.027984 0.004846 -0.030644 0.051365 0.039190 0.053105 0.136686 0.039617 0.039771 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 17.7164 8.3574 8.3382 8.3075 8.3547 5.6728 0.9364 5.6005 0.9546 5.9392 6.3268 5.9583 6.0153 6.0015 6.0116 0.9533 0.9708 0.9529 0.6978 0.9699 0.9641 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 0.2836 -0.3574 -0.3382 -0.3075 -0.3547 0.3272 0.0636 0.3995 0.0454 0.0608 -0.3268 0.0417 -0.0153 -0.0015 -0.0116 0.0467 0.0292 0.0471 0.3022 0.0301 0.0359 2.6756 2.1940 2.1969 2.2066 2.2067 4.0650 0.9845 3.9508 0.9851 3.8858 3.7987 3.8949 3.8667 3.8432 3.8701 0.9872 0.9823 0.9834 0.9603 0.9821 0.9809 2.6756 2.1940 2.1969 2.2066 2.2067 4.0650 0.9845 3.9508 0.9851 3.8858 3.7987 3.8949 3.8667 3.8432 3.8701 0.9872 0.9823 0.9834 0.9603 0.9821 0.9809 -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 0.5752 0.4856 0.5793 0.6602 0.1041 1.4313 1.5164 0.1038 1.6213 0.3775 1.4580 0.9356 0.9505 1.3055 1.4337 0.9767 1.3117 0.4256 1.4266 0.9684 1.3709 0.9849 1.3814 0.9817 0.9846 0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 4 3 5 3 18 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 -0.022659793 -737.340369534313 2.13041 -1.79701 0.33340 -15.07369 14.78217 -0.29152 -64.24007 63.35630 -0.88377 0.98853 2.51264