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:-.0447,.4047,1.6737;1.8514,1.1985,1.57;.9167,.915,3.5194;-2.7873,.4361,.3431;-1.8465,-.3011,2.2289;-2.8338,-.0591,1.4815;-3.8232,-.3321,1.9022;1.9001,1.28,2.8329;2.815,1.6751,3.3171;.3551,.9281,-1.2343;-.2717,.0144,-.3627;-.2404,-1.3579,-.6845;.9906,.4833,-2.3866;1.0231,-.8825,-2.6792;.4081,-1.8045,-1.831;-.7438,-2.0745,-.0294;.4324,-2.8703,-2.0691;.3386,1.995,-.9985;-1.439,.3843,.0484;1.4684,1.1986,-3.0598;1.531,-1.2312,-3.5821;/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 idpptsh_Pd_benzene_CH_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 930.9569967429 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 0.008 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 0.013 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 "idpptsh_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:-.0447,.4047,1.6737;1.8514,1.1985,1.57;.9167,.915,3.5194;-2.7873,.4361,.3431;-1.8465,-.3011,2.2289;-2.8338,-.0591,1.4815;-3.8232,-.3321,1.9022;1.9001,1.28,2.8329;2.815,1.6751,3.3171;.3551,.9281,-1.2343;-.2717,.0144,-.3627;-.2404,-1.3579,-.6845;.9906,.4833,-2.3866;1.0231,-.8825,-2.6792;.4081,-1.8045,-1.831;-.7438,-2.0745,-.0294;.4324,-2.8703,-2.0691;.3386,1.995,-.9985;-1.439,.3843,.0484;1.4684,1.1986,-3.0598;1.531,-1.2312,-3.5821;/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 -737.31771288 930.95699674 -1668.27470962 -2908.11325399 1239.83854437 -1389.57234590 652.25463302 2.13041391 52.999989180812 52.999989180812 105.999978361623 -66.688693586129 -3.762041025998 -70.450734612127 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 -523.7335 -523.4437 -523.2535 -523.2484 -282.2197 -282.0457 -279.3184 -279.3170 -279.2655 -279.1218 -279.1124 -279.0914 -96.3496 -60.4657 -60.3215 -59.3313 -30.6828 -30.5908 -28.1039 -27.6047 -24.3031 -21.2803 -21.2615 -17.7073 -17.2837 -17.0383 -16.8661 -15.2514 -14.6566 -14.1414 -14.1214 -13.5622 -13.2760 -13.0733 -12.9628 -12.8584 -12.3106 -12.1824 -11.4346 -10.6320 -10.2899 -10.1661 -9.9190 -9.7369 -9.2160 -9.0803 -8.8917 -8.2646 -8.1946 -7.9013 -7.7283 -7.4149 -7.2647 -2.9128 -0.8110 -0.5971 -0.0574 0.2373 1.0151 1.1899 1.8481 1.9746 2.5503 2.9284 2.9420 3.2073 3.3438 3.8047 4.4987 4.6662 5.4432 6.1924 7.0427 7.3106 7.6907 7.8201 7.9216 8.3250 8.4059 8.8087 9.5036 10.5896 10.7815 11.2205 11.3295 11.5152 12.0804 12.6851 12.9569 13.0001 13.2287 13.4717 13.5517 14.0928 14.6311 14.7093 14.8746 15.1319 15.3217 15.8957 16.3311 16.4162 16.5000 16.8092 17.0635 17.1581 17.5853 18.0164 18.3371 18.6458 19.0976 19.1948 19.6335 19.8050 20.0065 20.4095 20.9319 21.1238 21.7132 22.6863 23.0436 23.8463 24.3570 24.9448 25.8509 27.4553 27.8722 28.0076 28.9406 29.3574 29.6182 29.7553 30.1269 31.0563 31.3736 32.5000 32.6408 33.5907 33.9846 34.5226 34.6873 35.3048 35.4997 36.4935 36.5528 37.1706 37.5063 38.0722 39.6797 40.0982 41.6048 43.0759 43.5012 43.7810 44.4296 44.7109 45.3232 45.3863 45.4663 46.1042 46.2208 47.1144 47.4730 47.5894 47.8148 48.0500 48.3231 48.9344 49.1706 49.3498 50.0984 50.6096 52.1728 52.5108 52.8156 53.7159 54.0214 54.0939 54.4449 54.7651 56.6364 56.8005 57.0530 57.9152 58.2106 58.9434 60.0203 60.5435 61.9640 62.6613 62.9691 63.2199 63.7139 63.9509 64.2203 64.6006 64.7811 65.0418 65.3165 65.8477 66.2106 66.5416 67.6549 69.7736 70.7347 71.3172 71.3933 71.6905 71.9201 72.4788 73.1018 73.6437 73.8479 74.3119 74.5674 75.9814 76.8797 78.3192 78.5358 78.8909 80.5374 81.2262 81.5920 82.2497 82.8992 84.7878 85.0005 86.0200 86.9953 87.2591 90.5660 92.5327 94.6381 96.6636 97.3768 98.7906 98.8816 100.8434 1400.9840 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 0.283657 -0.356920 -0.338200 -0.307495 -0.354380 0.327404 0.063554 0.399428 0.045427 0.060954 -0.327498 0.042207 -0.015064 -0.001508 -0.011736 0.046445 0.029109 0.046952 0.301857 0.029989 0.035819 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 -0.197572 -0.113165 -0.121075 -0.141026 -0.086494 0.140103 0.029805 0.162692 0.019662 0.038207 -0.065986 0.030042 -0.027931 0.004923 -0.030664 0.051270 0.039162 0.053003 0.135701 0.039589 0.039755 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 17.7163 8.3569 8.3382 8.3075 8.3544 5.6726 0.9364 5.6006 0.9546 5.9390 6.3275 5.9578 6.0151 6.0015 6.0117 0.9536 0.9709 0.9530 0.6981 0.9700 0.9642 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 0.2837 -0.3569 -0.3382 -0.3075 -0.3544 0.3274 0.0636 0.3994 0.0454 0.0610 -0.3275 0.0422 -0.0151 -0.0015 -0.0117 0.0464 0.0291 0.0470 0.3019 0.0300 0.0358 2.6748 2.1945 2.1970 2.2070 2.2070 4.0649 0.9845 3.9508 0.9852 3.8856 3.7970 3.8949 3.8669 3.8434 3.8705 0.9869 0.9822 0.9833 0.9608 0.9821 0.9809 2.6748 2.1945 2.1970 2.2070 2.2070 4.0649 0.9845 3.9508 0.9852 3.8856 3.7970 3.8949 3.8669 3.8434 3.8705 0.9869 0.9822 0.9833 0.9608 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 0.5754 0.4859 0.5795 0.6603 0.1041 1.4316 1.5160 0.1038 1.6209 0.3792 1.4586 0.9355 0.9504 1.3048 1.4340 0.9766 1.3116 0.4256 1.4266 0.9685 1.3708 0.9849 1.3816 0.9816 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 -0.022653956 -737.340366834743 -0.38003 0.68059 0.30056 -14.95515 14.66797 -0.28717 -64.29286 63.39871 -0.89415 0.98606 2.50637