Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 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:-1.991,.5548,.1091;-2.1668,.7393,1.1734;-1.8867,-.977,-.1749;-2.6663,-1.5407,.3434;-.4758,-1.2414,.3178;.6303,-1.1923,-.4729;1.9212,-.6776,.0719;2.0535,-.9482,1.1248;2.7889,-1.039,-.4887;1.8512,.8788,-.0715;1.9218,1.1492,-1.1319;2.7008,1.3466,.4338;.5232,1.4649,.5081;-.6205,1.0236,-.3014;.5319,-1.3047,-1.5529;-1.967,-1.1741,-1.2487;.3892,1.2444,1.571;-.4918,1.162,-1.3789;-2.7784,1.0394,-.4796;.5993,2.5636,.4003;-.3372,-1.2199,1.4004; 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 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_89 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 382.1944966541 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 2.080e-04 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.045 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:-1.991,.5548,.1091;-2.1668,.7393,1.1734;-1.8867,-.977,-.1749;-2.6663,-1.5407,.3434;-.4758,-1.2414,.3178;.6303,-1.1923,-.4729;1.9212,-.6776,.0719;2.0535,-.9482,1.1248;2.7889,-1.039,-.4887;1.8512,.8788,-.0715;1.9218,1.1492,-1.1319;2.7008,1.3466,.4338;.5232,1.4649,.5081;-.6205,1.0236,-.3014;.5319,-1.3047,-1.5529;-1.967,-1.1741,-1.2487;.3892,1.2444,1.571;-.4918,1.162,-1.3789;-2.7784,1.0394,-.4796;.5993,2.5636,.4003;-.3372,-1.2199,1.4004; 1 1 PBE0 cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 8 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:-1.991,.5548,.1091;-2.1668,.7393,1.1734;-1.8867,-.977,-.1749;-2.6663,-1.5407,.3434;-.4758,-1.2414,.3178;.6303,-1.1923,-.4729;1.9212,-.6776,.0719;2.0535,-.9482,1.1248;2.7889,-1.039,-.4887;1.8512,.8788,-.0715;1.9218,1.1492,-1.1319;2.7008,1.3466,.4338;.5232,1.4649,.5081;-.6205,1.0236,-.3014;.5319,-1.3047,-1.5529;-1.967,-1.1741,-1.2487;.3892,1.2444,1.571;-.4918,1.162,-1.3789;-2.7784,1.0394,-.4796;.5993,2.5636,.4003;-.3372,-1.2199,1.4004; -312.06519921 382.19449665 -694.25969586 -1165.33676306 471.07706720 -621.70253419 309.63733498 2.00784099 30.000011668424 30.000011668424 60.000023336848 -34.156555796394 -1.966171530288 -36.122727326682 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -286.0868 -283.9613 -283.7165 -283.6511 -283.5973 -283.3529 -283.2452 -282.9139 -29.1205 -27.1192 -26.9016 -24.2312 -23.7587 -21.2278 -21.1449 -20.5420 -18.5056 -18.3502 -17.9400 -16.9989 -16.5506 -16.4115 -16.1234 -15.3323 -15.1473 -14.6980 -14.5111 -14.1705 -13.9256 -12.1500 -7.6763 -4.9335 -2.9819 -2.6634 -2.4386 -1.8270 -1.3050 -1.2326 -1.1821 -1.0689 -0.8686 -0.5665 -0.5456 0.0746 0.2730 0.3766 0.4552 1.2565 1.6000 1.8140 2.0303 2.3693 2.7942 3.0555 3.2494 3.3884 3.5422 3.9378 4.2329 4.7624 5.2171 5.3129 5.5696 6.1469 6.5670 6.9384 7.2205 7.3958 7.7438 8.0383 8.0744 8.1897 8.2711 8.3631 8.4829 8.7823 8.8616 8.9941 9.0829 9.2066 9.4043 9.4852 9.8264 9.9643 10.2034 10.6138 11.0306 11.3339 11.5632 12.8506 13.1535 13.9848 14.4258 15.0359 15.8246 16.0214 16.2362 16.4770 16.5153 17.2740 17.8219 18.3139 18.6230 19.5465 19.7422 19.9323 20.2309 20.8528 21.2555 21.5573 21.7358 21.9732 22.6083 22.8475 23.2854 23.3572 23.7829 24.4018 24.6036 24.7659 25.0194 25.3120 25.4929 25.6927 25.8125 25.9227 26.0809 26.4762 26.6538 27.0620 27.5559 27.6966 27.8286 28.0771 28.4795 28.7783 29.0160 29.6423 29.9094 30.0723 30.3292 30.7073 30.7955 31.2281 31.7259 31.9297 32.3023 32.4796 33.2193 33.4029 33.8286 33.9770 34.3181 34.4694 35.1129 35.4091 35.5456 35.7193 36.0248 36.2068 36.9115 37.0640 37.6534 38.1955 38.5637 39.1569 39.4950 40.3465 41.1872 41.3991 41.9383 42.3834 42.8372 44.4264 46.1417 46.8408 49.4502 51.5959 54.6545 55.1516 57.6832 58.2521 58.3218 58.6633 59.6590 60.0735 60.3290 60.6949 60.9963 61.2668 61.8772 62.4789 62.6892 63.3997 63.6449 64.0800 64.4285 64.9212 64.9534 65.2786 65.8031 65.9467 66.7805 66.8361 67.0113 67.6848 67.8628 68.1247 68.3752 69.1087 69.6941 69.8660 70.4523 70.5824 70.9084 71.1610 71.3566 71.9578 71.9694 72.6501 72.8273 73.3780 73.5960 73.9164 73.9864 74.8118 75.0374 75.1318 75.8585 76.3279 76.6629 76.7949 77.3600 77.5643 77.9999 78.6580 78.7921 79.0322 79.1559 79.3852 79.8893 80.0321 80.1586 80.8073 80.9435 81.2225 81.5218 81.6895 81.9696 82.0033 82.4218 82.6204 82.9845 83.4243 83.5786 83.8851 84.3364 84.8561 85.1127 85.7760 86.0386 86.2965 86.3778 86.8948 87.3868 87.8578 87.8987 88.5618 88.6639 88.9879 89.3739 90.1668 90.1959 91.1647 91.2346 92.0529 92.3918 92.7128 92.8400 93.1823 93.8439 94.2715 94.6112 95.0920 95.2376 95.4702 95.8743 96.3509 96.6593 96.9518 97.3488 97.4660 97.6788 97.8354 98.1293 98.5379 98.7196 99.1977 100.0288 100.2012 100.4966 100.9168 101.3040 101.4334 101.5170 101.7469 102.0546 102.3549 102.7167 103.4182 103.8117 103.9643 104.2508 104.4220 104.5826 104.9338 105.3200 105.6903 106.1380 106.4473 106.6733 107.1742 107.3439 107.9087 108.4617 108.7514 109.3144 109.4580 109.7254 109.9051 110.1319 110.7927 111.1881 111.5177 111.7307 112.0593 112.4443 112.8067 113.0354 113.3109 113.6862 114.3223 114.9224 115.2298 115.4288 115.8281 116.6310 117.4316 117.8923 118.3040 118.4649 118.8889 119.6931 120.1597 120.5260 121.2571 122.1850 122.5375 123.0581 123.7916 124.5035 124.8188 125.8368 126.3016 126.8568 127.1815 127.9767 128.4721 128.6335 128.8942 129.7337 130.5812 130.8421 130.8494 131.3893 131.9354 132.3772 132.6176 133.5320 134.2656 134.8662 135.7094 136.5543 137.1071 137.3942 138.3994 139.4981 139.8007 140.7437 140.9589 141.5619 142.1525 142.5931 143.6248 143.6675 144.2043 144.3398 144.4249 144.8898 145.0737 146.5347 146.6482 148.6871 149.8252 151.1212 152.1194 152.6472 156.7927 157.2771 159.0119 159.4803 160.1896 160.6413 161.8709 294.7664 301.7695 327.4311 331.2700 345.8450 349.0092 354.1334 364.3522 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 -0.160777 0.150030 -0.165567 0.153471 -0.085969 -0.112103 -0.176476 0.140671 0.154757 -0.198567 0.138010 0.153796 -0.167717 -0.000669 0.184495 0.143563 0.148044 0.196750 0.158477 0.180658 0.165124 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 0.087505 0.004106 0.090814 0.000118 0.114157 0.101967 0.073801 0.000823 0.007375 0.103339 -0.005160 0.000668 0.067371 0.304039 -0.008132 0.001496 0.003630 0.009738 0.008349 0.037934 -0.003939 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 6.1608 0.8500 6.1656 0.8465 6.0860 6.1121 6.1765 0.8593 0.8452 6.1986 0.8620 0.8462 6.1677 6.0007 0.8155 0.8564 0.8520 0.8033 0.8415 0.8193 0.8349 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 -0.1608 0.1500 -0.1656 0.1535 -0.0860 -0.1121 -0.1765 0.1407 0.1548 -0.1986 0.1380 0.1538 -0.1677 -0.0007 0.1845 0.1436 0.1480 0.1967 0.1585 0.1807 0.1651 3.8429 0.9923 3.8742 0.9874 3.8172 3.8238 3.8919 0.9938 0.9879 3.8696 0.9900 0.9852 3.8810 3.6439 0.9817 0.9952 0.9925 0.9766 0.9865 0.9785 0.9928 3.8429 0.9923 3.8742 0.9874 3.8172 3.8238 3.8919 0.9938 0.9879 3.8696 0.9900 0.9852 3.8810 3.6439 0.9817 0.9952 0.9925 0.9766 0.9865 0.9785 0.9928 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9603 0.9047 0.9669 0.9467 0.9619 0.9506 0.9650 1.5315 0.2836 0.9476 0.9987 0.2091 0.9390 0.9626 0.9554 0.9094 0.9622 0.9571 0.9136 1.0500 0.9527 0.8941 0.9318 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 -312.065199210809 0.54170 -0.83627 -0.29457 1.88888 -1.27128 0.61760 0.15573 -0.28032 -0.12459 0.69550 1.76782