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:-1.9993,.5233,.1166;-2.1806,.7247,1.1758;-1.9769,-1.0049,-.1648;-2.6783,-1.601,.4204;-.531,-1.1066,.2754;.6023,-1.0994,-.5117;1.9048,-.6424,.0588;1.9992,-.9545,1.1043;2.7518,-1.0459,-.5023;1.9118,.9242,-.0237;2.0609,1.2288,-1.0661;2.7524,1.3206,.5518;.5655,1.4787,.4842;-.5267,.7643,-.2525;.5236,-1.2891,-1.5816;-2.1036,-1.2262,-1.2284;.4533,1.378,1.5689;-.4115,.8367,-1.3371;-2.6923,1.1116,-.492;.4972,2.5506,.2452;-.3776,-1.0579,1.3544; 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_113 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 386.5670469170 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 1.827e-04 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.048 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:-1.9993,.5233,.1166;-2.1806,.7247,1.1758;-1.9769,-1.0049,-.1648;-2.6783,-1.601,.4204;-.531,-1.1066,.2754;.6023,-1.0994,-.5117;1.9048,-.6424,.0588;1.9992,-.9545,1.1043;2.7518,-1.0459,-.5023;1.9118,.9242,-.0237;2.0609,1.2288,-1.0661;2.7524,1.3206,.5518;.5655,1.4787,.4842;-.5267,.7643,-.2525;.5236,-1.2891,-1.5816;-2.1036,-1.2262,-1.2284;.4533,1.378,1.5689;-.4115,.8367,-1.3371;-2.6923,1.1116,-.492;.4972,2.5506,.2452;-.3776,-1.0579,1.3544; 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:-1.9993,.5233,.1166;-2.1806,.7247,1.1758;-1.9769,-1.0049,-.1648;-2.6783,-1.601,.4204;-.531,-1.1066,.2754;.6023,-1.0994,-.5117;1.9048,-.6424,.0588;1.9992,-.9545,1.1043;2.7518,-1.0459,-.5023;1.9118,.9242,-.0237;2.0609,1.2288,-1.0661;2.7524,1.3206,.5518;.5655,1.4787,.4842;-.5267,.7643,-.2525;.5236,-1.2891,-1.5816;-2.1036,-1.2262,-1.2284;.4533,1.378,1.5689;-.4115,.8367,-1.3371;-2.6923,1.1116,-.492;.4972,2.5506,.2452;-.3776,-1.0579,1.3544; -312.08480229 386.56704692 -698.65184920 -1173.93237886 475.28052965 -621.74924378 309.66444149 2.00781608 30.000014617662 30.000014617662 60.000029235324 -34.175837204529 -1.976400672413 -36.152237876943 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 -285.3392 -284.7977 -284.6568 -283.4586 -283.3319 -283.2271 -283.1697 -283.0746 -29.7683 -27.3610 -26.5448 -24.3963 -23.5806 -21.3062 -21.2064 -20.8179 -18.4958 -18.4409 -18.0559 -16.9795 -16.6362 -16.3417 -16.0816 -15.3714 -15.0735 -14.5330 -14.4757 -14.1952 -13.8932 -13.0741 -6.2266 -4.9800 -3.0104 -2.7133 -2.4326 -1.8922 -1.3635 -1.1495 -1.1038 -1.0793 -0.8394 -0.6489 -0.4047 0.0600 0.2956 0.3882 0.4410 1.1700 1.3424 1.7771 1.8458 2.1914 2.7861 3.0027 3.1848 3.3096 3.4346 3.8592 4.1076 4.7484 4.9980 5.2192 5.5041 6.4767 6.5747 6.8450 7.4812 7.6836 7.7476 7.9542 8.1084 8.1427 8.2315 8.4160 8.5585 8.6543 8.8441 9.0062 9.0502 9.1483 9.4574 9.6497 9.6691 9.8562 10.0465 10.4902 10.9447 11.2217 12.2691 12.7432 13.6440 14.1833 14.6311 15.4266 15.7580 16.0440 16.2671 16.9440 17.3032 17.6679 18.1362 18.7961 19.4598 19.7129 20.2000 20.3840 20.7123 21.0712 21.2718 21.6359 22.0733 22.3292 22.6055 22.8798 23.3357 23.7550 23.8290 24.0535 24.4708 24.6318 24.8942 25.4720 25.5542 25.7338 25.9786 26.3189 26.5317 26.7008 26.8974 27.0961 27.5260 27.5659 28.1724 28.4462 28.5805 28.9247 29.2138 29.6219 29.8004 30.1266 30.3736 30.6480 31.0336 31.4156 31.8496 32.1191 32.3903 32.6094 33.0772 33.5607 33.6737 33.7956 34.4898 34.5691 34.8091 35.2523 35.6932 35.9358 36.2642 36.5099 37.0482 37.5095 37.7788 38.0113 38.4998 39.0855 39.5473 40.0591 41.3859 41.6766 42.0717 42.7298 43.0580 44.2240 46.4531 47.0981 50.0836 51.1719 53.5773 54.9422 57.3306 57.9207 58.6978 59.1961 59.5641 59.8720 60.6326 60.7853 61.7595 62.0115 62.8349 63.2739 63.3293 63.4624 64.0322 64.1054 64.8511 65.0370 65.2583 65.6257 66.0843 66.1039 66.5297 66.8434 67.1423 67.6040 67.8020 68.3137 68.7507 69.3582 69.5049 69.6302 70.4599 70.6888 70.9570 71.3828 71.8522 72.0619 72.8824 73.0177 73.4790 73.7758 73.9067 74.6501 75.0956 75.2858 75.7271 76.0866 76.4312 76.8603 76.8965 77.0714 77.3648 77.7313 78.4297 78.8735 79.0823 79.2597 79.3807 79.9254 80.0644 80.4842 80.6926 80.9497 81.0802 81.3345 81.6163 81.9297 82.2033 82.2629 82.8427 83.3370 83.7695 83.9902 84.7023 84.8074 84.9244 85.0443 85.8020 86.0407 86.4154 86.9058 87.0846 87.4134 87.6116 88.0387 88.7135 89.0056 89.2644 89.3462 90.2738 90.4900 90.6746 91.5727 92.1410 92.5916 92.7072 93.0930 93.5620 94.2033 94.8164 95.1568 95.3351 95.4025 95.7272 96.0143 96.1780 96.7814 96.8619 97.2265 97.2643 97.8953 98.0433 98.2753 98.8443 99.3278 99.6076 99.9445 100.3453 100.7145 100.9885 101.0141 101.4216 101.6958 101.9842 102.3723 102.7399 103.3181 103.4584 103.9939 104.2066 104.5391 104.7219 105.0629 105.2604 105.7494 105.9326 106.3099 106.3792 106.9083 107.0515 107.7196 108.3651 108.5853 108.9798 109.1779 109.3964 109.8645 109.9413 110.2518 110.7567 110.9636 111.1177 111.3183 111.6953 112.4679 112.8052 113.0985 113.5258 114.1997 114.4504 114.7676 115.1690 115.5273 115.9448 116.4980 117.5023 117.5629 117.8861 118.0162 119.1946 119.5326 120.0811 120.4971 120.8606 121.7183 122.3654 122.9840 123.9027 124.0007 125.3192 125.8963 126.3237 126.5621 126.8769 127.6974 128.2645 128.5891 129.4505 129.6408 130.1319 130.5055 130.7195 131.1919 131.6196 132.3080 132.7477 133.3653 133.7355 134.3184 135.2453 135.6249 136.3990 136.7168 138.3574 138.7272 139.3954 139.8806 140.5774 140.9849 141.1526 141.8498 142.1008 142.8371 143.6727 143.9979 144.4632 145.0661 145.4893 146.1918 146.5764 147.3894 148.4902 150.8208 151.3433 152.3996 153.1581 156.2954 157.1320 158.6547 159.3147 160.1459 160.4535 161.8490 300.5011 305.0799 325.0050 330.4147 343.4723 351.7227 354.6964 359.9193 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 -0.153475 0.143332 -0.171686 0.155915 -0.037933 -0.033176 -0.184931 0.141592 0.157008 -0.199581 0.140646 0.152826 -0.166829 -0.080812 0.194112 0.142454 0.138459 0.170881 0.154015 0.166067 0.171115 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 0.102122 0.000551 0.105172 -0.000519 0.118015 0.173867 0.084592 0.003427 0.008085 0.097657 -0.004751 0.001003 0.065776 0.203208 0.004104 0.000364 -0.001005 0.004154 -0.000021 0.021459 0.012741 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 6.1535 0.8567 6.1717 0.8441 6.0379 6.0332 6.1849 0.8584 0.8430 6.1996 0.8594 0.8472 6.1668 6.0808 0.8059 0.8575 0.8615 0.8291 0.8460 0.8339 0.8289 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 -0.1535 0.1433 -0.1717 0.1559 -0.0379 -0.0332 -0.1849 0.1416 0.1570 -0.1996 0.1406 0.1528 -0.1668 -0.0808 0.1941 0.1425 0.1385 0.1709 0.1540 0.1661 0.1711 3.8558 0.9956 3.8728 0.9877 3.7950 3.7730 3.9026 0.9927 0.9877 3.8789 0.9891 0.9856 3.8719 3.7589 0.9767 0.9961 0.9937 0.9929 0.9860 0.9807 0.9933 3.8558 0.9956 3.8728 0.9877 3.7950 3.7730 3.9026 0.9927 0.9877 3.8789 0.9891 0.9856 3.8719 3.7589 0.9767 0.9961 0.9937 0.9929 0.9860 0.9807 0.9933 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9660 0.9236 0.9235 0.9537 0.9618 0.9525 0.9659 1.3276 0.4664 0.9448 1.0149 0.3236 0.9369 0.9600 0.9561 0.9022 0.9649 0.9588 0.9418 0.9863 0.9581 0.9239 0.9349 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 -312.084802285288 0.55725 -0.67513 -0.11789 1.84993 -1.84104 0.00890 0.19965 -0.35994 -0.16028 0.19917 0.50624