Orca 5.0.3 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9926,.5471,.1143;-2.1682,.7335,1.1779;-1.9054,-.9822,-.1745;-2.6697,-1.5554,.3551;-.4871,-1.2163,.3071;.6249,-1.1748,-.4825;1.9163,-.671,.0708;2.0387,-.9497,1.1229;2.7821,-1.0404,-.4868;1.8616,.8881,-.0616;1.9449,1.1635,-1.1197;2.713,1.3416,.4534;.5337,1.4734,.5043;-.6005,.971,-.2923;.5332,-1.3085,-1.5603;-1.9945,-1.1803,-1.2473;.404,1.2833,1.5738;-.4661,1.0702,-1.3729;-2.7636,1.0563,-.4753;.5822,2.569,.3651;-.3446,-1.1819,1.3888; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.700000 ScalDFX 0.300000 ScalDFC 0.430000 ScalLDAC 0.430000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName input_point_94 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 383.0040783025 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 7.139e-05 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.060 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9926,.5471,.1143;-2.1682,.7335,1.1779;-1.9054,-.9822,-.1745;-2.6697,-1.5554,.3551;-.4871,-1.2163,.3071;.6249,-1.1748,-.4825;1.9163,-.671,.0708;2.0387,-.9497,1.1229;2.7821,-1.0404,-.4868;1.8616,.8881,-.0616;1.9449,1.1635,-1.1197;2.713,1.3416,.4534;.5337,1.4734,.5043;-.6005,.971,-.2923;.5332,-1.3085,-1.5603;-1.9945,-1.1803,-1.2473;.404,1.2833,1.5738;-.4661,1.0702,-1.3729;-2.7636,1.0563,-.4753;.5822,2.569,.3651;-.3446,-1.1819,1.3888; 1 1 DSD-PBEP86 def2-TZVP D3BJ RIJCOSX verytightscf def2-TZVP/C def2/J soscf noTRAH maxcore 4000 %pal nprocs 128 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9926,.5471,.1143;-2.1682,.7335,1.1779;-1.9054,-.9822,-.1745;-2.6697,-1.5554,.3551;-.4871,-1.2163,.3071;.6249,-1.1748,-.4825;1.9163,-.671,.0708;2.0387,-.9497,1.1229;2.7821,-1.0404,-.4868;1.8616,.8881,-.0616;1.9449,1.1635,-1.1197;2.713,1.3416,.4534;.5337,1.4734,.5043;-.6005,.971,-.2923;.5332,-1.3085,-1.5603;-1.9945,-1.1803,-1.2473;.404,1.2833,1.5738;-.4661,1.0702,-1.3729;-2.7636,1.0563,-.4753;.5822,2.569,.3651;-.3446,-1.1819,1.3888; -311.14347439 383.00407830 -694.14755270 -1166.34934418 472.20179148 -621.15926702 310.01579263 2.00363750 30.000039309837 30.000039309837 60.000078619674 -13.670780034143 -0.924347472367 -14.595127506510 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -302.7346 -300.3589 -300.2170 -299.9895 -299.9131 -299.7035 -299.4624 -299.1954 -33.5758 -31.2617 -30.9303 -27.9506 -27.3770 -24.4413 -24.4074 -23.6631 -21.0635 -20.9968 -20.4368 -19.4455 -18.9906 -18.7816 -18.4979 -17.4688 -17.3679 -16.8676 -16.6080 -16.3149 -15.9984 -13.6030 -5.0193 -2.5850 -1.4468 -1.1645 -0.8623 -0.2462 0.2950 0.3774 0.4199 0.5270 0.7614 1.0466 1.2083 1.6097 1.9863 2.2116 2.2827 2.7865 3.2459 3.2993 3.5037 3.7213 3.9703 4.0587 4.2084 4.5035 5.0677 5.4613 5.7214 6.1725 6.3448 6.8338 7.1075 7.7312 8.0526 8.4289 8.7559 8.8492 9.1849 9.5247 9.6916 9.8838 9.9948 10.0807 10.1667 10.2805 10.5588 10.6625 10.6908 10.8544 11.1410 11.3223 11.4370 11.7993 11.9166 12.2871 12.4016 13.1605 13.5176 14.2356 15.0625 15.7057 15.9997 16.3152 17.2611 18.3561 18.5712 18.9082 19.5878 19.7811 20.5232 21.0208 21.3018 22.0346 22.3614 22.5261 23.0513 23.6124 24.0771 24.3458 25.0858 25.4581 26.0208 26.3120 26.5423 26.7473 27.4812 28.1347 28.2926 28.9119 29.5827 29.6176 29.8347 30.6323 31.0298 31.3784 31.6955 32.2077 32.5582 32.9855 33.5870 33.9833 35.0276 35.4108 36.5154 36.7433 36.7646 37.4161 39.6580 39.8376 40.9750 41.2884 42.4084 42.4641 43.0177 43.2529 43.3469 43.7098 43.9096 44.3353 44.4915 45.0961 45.8200 46.3854 46.6530 46.8313 47.0884 47.9881 48.2934 48.8214 49.5010 50.1591 50.7599 51.0397 51.9471 52.2120 53.1228 53.7601 54.4423 55.0929 55.4601 55.9338 56.6660 57.6564 58.2969 58.7980 59.0018 59.8027 60.7694 61.4398 61.9577 62.4028 63.1032 63.4896 63.9145 64.3977 64.9020 65.3311 65.4045 66.1430 66.6368 67.1712 67.7643 68.0106 68.5618 69.0880 69.2926 69.5183 70.1670 70.2913 70.6353 71.1997 71.4940 71.6646 71.8336 72.0895 72.5244 72.7828 73.0858 73.7802 74.1372 74.3461 74.9551 75.3572 75.7629 75.8916 76.2900 77.7099 77.8639 78.4057 78.9989 79.7661 80.2944 80.9112 81.1941 82.0879 82.3422 83.0511 83.6650 84.0418 84.1322 84.3810 84.9831 85.3628 85.6612 86.0914 86.3380 86.6080 87.6154 87.8578 88.4684 88.7539 88.9818 89.5795 90.0751 90.3021 90.4764 90.7323 91.3049 92.0677 92.2631 92.9326 93.2154 93.4854 94.4138 94.5167 95.2079 95.3318 95.5542 96.1656 96.5193 97.2722 97.4942 97.8549 98.5992 98.8148 99.9802 100.4039 100.5403 101.6342 102.2416 103.1774 103.5966 103.8709 105.3824 105.6080 105.7512 106.7167 107.1419 108.2222 108.4654 108.7765 109.5281 109.8824 110.5550 111.0144 111.8935 112.4304 112.9203 114.0218 115.5462 116.4541 116.5763 117.1099 118.3835 119.2487 119.9662 121.1441 122.5317 123.1977 123.5238 124.5736 126.3707 126.6560 127.2265 128.1985 128.4280 129.6222 130.4455 131.7560 134.0522 134.2231 135.3208 136.7638 137.0505 138.7435 139.6256 140.3815 621.5315 623.7863 624.3444 624.5299 626.4425 627.5725 630.5362 634.1005 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.206344 0.167470 -0.203083 0.177250 -0.107685 -0.114618 -0.222061 0.156553 0.171396 -0.234854 0.149933 0.173805 -0.195961 0.039703 0.186351 0.161391 0.157917 0.198723 0.179474 0.193023 0.171616 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.197257 0.155429 -0.193585 0.149950 -0.073823 -0.079959 -0.214092 0.152215 0.155349 -0.203851 0.145711 0.150375 -0.221317 0.131839 0.159427 0.152491 0.154843 0.172492 0.157155 0.184183 0.162424 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2063 0.8325 6.2031 0.8227 6.1077 6.1146 6.2221 0.8434 0.8286 6.2349 0.8501 0.8262 6.1960 5.9603 0.8136 0.8386 0.8421 0.8013 0.8205 0.8070 0.8284 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2063 0.1675 -0.2031 0.1773 -0.1077 -0.1146 -0.2221 0.1566 0.1714 -0.2349 0.1499 0.1738 -0.1960 0.0397 0.1864 0.1614 0.1579 0.1987 0.1795 0.1930 0.1716 3.8545 0.9714 3.8547 0.9710 3.8550 3.8519 3.9007 0.9707 0.9699 3.8648 0.9719 0.9646 3.9036 3.6163 0.9560 0.9744 0.9725 0.9460 0.9695 0.9612 0.9626 3.8545 0.9714 3.8547 0.9710 3.8550 3.8519 3.9007 0.9707 0.9699 3.8648 0.9719 0.9646 3.9036 3.6163 0.9560 0.9744 0.9725 0.9460 0.9695 0.9612 0.9626 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9673 0.9319 0.9598 0.9606 0.9703 0.9245 0.9738 1.6165 0.2999 0.9623 0.9765 0.2562 0.9554 0.9728 0.9672 0.9361 0.9789 0.9647 0.9369 1.0611 0.9532 0.9166 0.9303 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -311.816149885 -0.011984091 -311.828133976280 0.55419 -0.91897 -0.36478 1.87342 -1.28825 0.58517 0.16350 -0.33363 -0.17014 0.71024 1.80528