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:-1.221,.6672,.1573;.6573,1.5024,.0355;-.2397,1.1673,1.9943;-3.9826,.7543,-1.0995;-3.0023,-.0801,.7244;-4.0063,.203,.0131;-4.9863,-.0885,.4427;.7255,1.5628,1.2986;1.6407,1.9654,1.7761;-.866,1.1932,-2.761;-1.4927,.2924,-1.8764;-1.5197,-1.0766,-2.2109;-.2917,.7397,-3.9416;-.3211,-.6226,-4.2505;-.9329,-1.532,-3.3866;-2.0208,-1.782,-1.5423;-.9551,-2.5952,-3.6355;-.8343,2.2565,-2.5121;-2.6336,.6919,-1.4276;.1863,1.4459,-4.6242;.1354,-.9788,-5.1776;/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 qcits_Pd_benzene_CH_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 930.9673385254 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 2.825e-04 Time for diagonalization 0.047 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 0.052 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 "qcits_Pd_benzene_CH_freq.hess" maxcore 3700 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:-1.221,.6672,.1573;.6573,1.5024,.0355;-.2397,1.1673,1.9943;-3.9826,.7543,-1.0995;-3.0023,-.0801,.7244;-4.0063,.203,.0131;-4.9863,-.0885,.4427;.7255,1.5628,1.2986;1.6407,1.9654,1.7761;-.866,1.1932,-2.761;-1.4927,.2924,-1.8764;-1.5197,-1.0766,-2.2109;-.2917,.7397,-3.9416;-.3211,-.6226,-4.2505;-.9329,-1.532,-3.3866;-2.0208,-1.782,-1.5423;-.9551,-2.5952,-3.6355;-.8343,2.2565,-2.5121;-2.6336,.6919,-1.4276;.1863,1.4459,-4.6242;.1354,-.9788,-5.1776;/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 -737.31768808 930.96733853 -1668.28502661 -2908.11174140 1239.82671479 -1389.57289943 652.25521135 2.13041287 52.999988884527 52.999988884527 105.999977769054 -66.688808403075 -3.762196140571 -70.451004543645 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 -523.7295 -523.4496 -523.2560 -523.2379 -282.2097 -282.0528 -279.3275 -279.3233 -279.2734 -279.1462 -279.1207 -279.1018 -96.3616 -60.4795 -60.3321 -59.3426 -30.6774 -30.5919 -28.0885 -27.6095 -24.3170 -21.2962 -21.2723 -17.7054 -17.2958 -17.0425 -16.8698 -15.2545 -14.6548 -14.1428 -14.1112 -13.5670 -13.2907 -13.0821 -12.9578 -12.8649 -12.3179 -12.1947 -11.4454 -10.6319 -10.2986 -10.1752 -9.9280 -9.7387 -9.2268 -9.0793 -8.8771 -8.2759 -8.2037 -7.9128 -7.7501 -7.4187 -7.2804 -2.9102 -0.8336 -0.6009 -0.0594 0.2323 1.0246 1.1943 1.8439 1.9743 2.5363 2.9255 2.9390 3.2059 3.3361 3.7975 4.4886 4.6811 5.4360 6.1597 7.0432 7.2820 7.6904 7.8046 7.9115 8.2913 8.4031 8.8209 9.5208 10.5503 10.7892 11.2201 11.3536 11.5522 12.0791 12.6791 12.9559 13.0274 13.2181 13.4117 13.5489 14.0855 14.5998 14.6793 14.8961 15.1477 15.3413 15.9168 16.3274 16.3955 16.4982 16.8040 17.0833 17.1820 17.5876 18.0170 18.3433 18.6543 19.0623 19.2083 19.5906 19.7697 19.9939 20.4393 20.9066 21.1396 21.7536 22.6884 23.0066 23.9110 24.4430 24.9661 25.7860 27.4274 27.8620 28.0244 28.9108 29.3269 29.6004 29.7006 30.1435 31.0685 31.3601 32.4905 32.6409 33.5583 34.0099 34.4813 34.6592 35.2266 35.4285 36.4864 36.5579 37.2171 37.5076 38.2229 39.5258 40.0487 41.6063 43.0704 43.4260 43.8032 44.3901 44.7383 45.3037 45.3750 45.4620 46.0406 46.1945 47.1149 47.4516 47.5952 47.8108 48.0770 48.2724 48.8955 49.2060 49.3216 50.1896 50.7041 52.1956 52.5183 52.8130 53.7096 54.0143 54.1196 54.4515 54.7655 56.6419 56.8293 57.0723 57.9180 58.2209 58.9338 60.0072 60.5183 61.9845 62.6376 62.9765 63.2104 63.7216 63.9361 64.2083 64.6180 64.7962 65.0644 65.3340 65.8222 66.2064 66.5033 67.6690 69.7780 70.7185 71.2902 71.4044 71.6994 71.9492 72.4797 73.1554 73.7048 73.8357 74.2994 74.5715 75.9945 76.8754 78.3223 78.5468 78.8848 80.5501 81.2599 81.5909 82.2740 82.8795 84.7771 84.9988 86.0074 86.9838 87.2717 90.3867 92.5593 94.6308 96.6460 97.3534 98.7763 98.8070 100.7411 1401.0883 -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 0.282705 -0.357934 -0.338198 -0.308429 -0.355140 0.326762 0.063315 0.400007 0.045626 0.060592 -0.322515 0.040281 -0.015330 -0.001368 -0.011531 0.046639 0.029203 0.047573 0.301440 0.030279 0.036023 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 -0.197812 -0.114019 -0.120889 -0.143097 -0.087604 0.139616 0.029660 0.162918 0.019767 0.038266 -0.064284 0.029987 -0.028008 0.004774 -0.030557 0.051365 0.039194 0.053395 0.137786 0.039687 0.039855 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 17.7173 8.3579 8.3382 8.3084 8.3551 5.6732 0.9367 5.6000 0.9544 5.9394 6.3225 5.9597 6.0153 6.0014 6.0115 0.9534 0.9708 0.9524 0.6986 0.9697 0.9640 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 0.2827 -0.3579 -0.3382 -0.3084 -0.3551 0.3268 0.0633 0.4000 0.0456 0.0606 -0.3225 0.0403 -0.0153 -0.0014 -0.0115 0.0466 0.0292 0.0476 0.3014 0.0303 0.0360 2.6789 2.1933 2.1971 2.2052 2.2062 4.0656 0.9845 3.9503 0.9851 3.8859 3.8030 3.8971 3.8656 3.8424 3.8693 0.9878 0.9823 0.9835 0.9606 0.9822 0.9809 2.6789 2.1933 2.1971 2.2052 2.2062 4.0656 0.9845 3.9503 0.9851 3.8859 3.8030 3.8971 3.8656 3.8424 3.8693 0.9878 0.9823 0.9835 0.9606 0.9822 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 0.5738 0.4870 0.5810 0.6583 0.1039 1.4319 1.5153 0.1039 1.6246 0.3715 1.4553 0.9355 0.9506 1.3063 1.4332 0.9767 1.3135 0.4285 1.4262 0.9684 1.3705 0.9850 1.3813 0.9818 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 -0.022665434 -737.340353515032 -2.71313 2.98927 0.27614 -14.56583 14.27308 -0.29275 -64.51001 63.59639 -0.91362 0.99832 2.53754