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:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.922,.6138,.2881;.9282,1.4927,.372;-.214,1.5642,2.247;-3.7195,.956,-1.233;-2.8464,-.2244,.4495;-3.741,-.0185,-.3416;-4.6657,-.6271,-.2899;.8099,1.8289,1.5949;1.6615,2.3718,2.0575;-.3387,.9867,-2.509;-.8605,.0789,-1.5801;-1.3549,-1.1536,-2.0287;-.346,.6796,-3.8701;-.8558,-.5397,-4.3184;-1.3489,-1.459,-3.3941;-1.7294,-1.8936,-1.3158;-1.724,-2.4292,-3.7332;.0818,1.9342,-2.163;-3.5204,.6419,-2.13;.0549,1.401,-4.5869;-.8543,-.7776,-5.3848;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3 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 qcits_Pd_benzene_CH_run_3_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 924.3712738206 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 2.841e-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 0.004 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 1.0 hess_filename "qcits_Pd_benzene_CH_run_3_freq.hess" maxcore 3000 266.50319999999994 AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3-1;/rA:21nPdOOOOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:-.922,.6138,.2881;.9282,1.4927,.372;-.214,1.5642,2.247;-3.7195,.956,-1.233;-2.8464,-.2244,.4495;-3.741,-.0185,-.3416;-4.6657,-.6271,-.2899;.8099,1.8289,1.5949;1.6615,2.3718,2.0575;-.3387,.9867,-2.509;-.8605,.0789,-1.5801;-1.3549,-1.1536,-2.0287;-.346,.6796,-3.8701;-.8558,-.5397,-4.3184;-1.3489,-1.459,-3.3941;-1.7294,-1.8936,-1.3158;-1.724,-2.4292,-3.7332;.0818,1.9342,-2.163;-3.5204,.6419,-2.13;.0549,1.401,-4.5869;-.8543,-.7776,-5.3848;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3 -737.31384359 924.37127382 -1661.68511741 -2895.29071746 1233.60560005 -1389.57328773 652.25944414 2.13039964 52.999977405246 52.999977405246 105.999954810493 -66.698575582347 -3.755082120254 -70.453657702601 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 -525.0930 -525.0288 -522.7848 -522.2639 -283.8128 -281.3277 -278.9372 -278.8510 -278.7740 -278.7446 -278.6909 -278.5849 -95.6408 -59.7632 -59.5848 -58.6973 -32.2159 -30.0481 -29.7360 -26.8653 -23.8467 -20.8191 -20.6827 -19.4012 -17.2664 -16.9020 -16.6144 -16.1742 -15.4629 -14.7072 -14.3813 -13.4841 -12.8316 -12.7453 -12.5527 -12.1231 -12.0540 -11.7963 -11.2683 -10.9766 -10.7118 -10.4453 -9.8200 -9.4519 -9.1072 -8.7116 -8.4362 -7.9711 -7.5914 -7.4449 -7.2812 -6.7575 -6.7268 -2.1203 -1.3740 -0.2894 -0.1574 0.7582 0.9255 1.2738 1.5184 1.9327 2.0510 2.4547 3.1114 3.2099 3.6212 4.1518 4.2199 4.7869 5.2267 5.3151 6.7586 7.1174 7.6919 7.7927 8.2250 8.3540 8.5309 9.7339 9.9478 10.4575 11.0612 11.2629 11.5194 11.8960 12.1151 12.3312 12.9247 13.2740 13.5473 13.8145 13.9242 14.0187 14.3050 14.9203 15.0814 15.5128 15.5236 15.9861 16.2141 16.4820 16.7086 16.9079 17.2096 17.5599 17.9661 18.0936 18.3285 18.4579 18.8600 19.0151 19.9213 20.1686 20.3537 20.5417 20.7814 21.4034 21.8201 22.3058 22.8192 23.5877 24.7509 25.2196 25.7655 26.4258 28.1092 28.4442 28.7951 28.9615 29.3545 29.6941 30.0790 30.4260 31.2404 31.7054 32.5480 32.9963 33.7866 34.0790 34.3093 34.7853 35.2133 35.7940 36.1313 36.6227 37.3287 37.5569 38.6058 39.1284 39.3850 40.0500 41.6905 43.2195 43.8829 44.2877 44.5765 45.6900 45.8092 45.9686 46.5466 46.9006 47.0055 47.7206 48.0062 48.1392 48.3194 48.7431 48.8636 49.2159 49.6781 50.9024 51.5698 52.9051 53.2017 53.5892 54.1372 54.3889 54.7222 54.8109 55.6961 57.1858 57.6259 58.5702 58.7265 58.9647 59.4651 61.0353 61.8508 62.1900 62.5443 62.9340 63.5283 63.8203 64.0029 64.8126 65.2558 65.3603 65.7917 66.0700 66.4288 66.8001 68.9777 69.1788 69.6426 71.3266 71.5243 72.1023 72.2042 72.4445 73.1848 73.7994 74.5563 74.7494 75.7009 76.5208 77.4468 77.9791 78.4011 78.6727 80.4651 81.0216 81.6557 82.0085 83.0299 84.1673 84.9552 86.0996 87.1737 87.5844 90.3639 94.5518 94.5910 97.0007 97.6630 98.3326 99.7961 100.9012 1401.5003 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 0.277547 -0.373995 -0.353817 -0.213445 -0.235914 0.341087 0.081990 0.368504 0.031114 -0.009638 -0.117537 -0.111796 -0.025529 -0.022423 -0.026403 0.030726 0.020914 0.044439 0.248325 0.024041 0.021810 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 -0.234896 -0.128922 -0.168183 -0.015905 0.019623 0.211987 0.030874 0.138637 0.011548 -0.012627 -0.008288 -0.060261 -0.027243 -0.049723 -0.039453 0.041855 0.033386 0.054883 0.133630 0.035567 0.033509 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 17.7225 8.3740 8.3538 8.2134 8.2359 5.6589 0.9180 5.6315 0.9689 6.0096 6.1175 6.1118 6.0255 6.0224 6.0264 0.9693 0.9791 0.9556 0.7517 0.9760 0.9782 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 0.2775 -0.3740 -0.3538 -0.2134 -0.2359 0.3411 0.0820 0.3685 0.0311 -0.0096 -0.1175 -0.1118 -0.0255 -0.0224 -0.0264 0.0307 0.0209 0.0444 0.2483 0.0240 0.0218 2.5307 2.1735 2.1515 2.2046 2.2932 4.0462 0.9826 4.0036 0.9854 3.8858 3.9060 3.8820 3.8419 3.8271 3.8450 0.9850 0.9807 0.9909 0.9844 0.9812 0.9814 2.5307 2.1735 2.1515 2.2046 2.2932 4.0462 0.9826 4.0036 0.9854 3.8858 3.9060 3.8820 3.8419 3.8271 3.8450 0.9850 0.9807 0.9909 0.9844 0.9812 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 0.5878 0.3587 0.3740 0.9311 0.1019 1.3953 1.6139 1.1811 0.9072 1.8148 0.9393 0.9442 1.3958 1.3893 0.9816 1.3790 1.3751 0.9825 1.3791 0.9834 1.3950 0.9868 0.9831 0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 11 14 11 15 12 13 12 19 13 14 13 20 14 16 -0.023310633 -737.337154225108 -12.98456 11.23943 -1.74512 -11.96431 11.40869 -0.55561 -68.84963 67.56709 -1.28255 2.23586 5.68311