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:-1.9983,.7598,.0705;-2.1633,.8341,1.1481;-1.7306,-.9647,-.1571;-2.6184,-1.3167,.3726;-.4175,-1.3861,.3937;.6868,-1.2772,-.3763;2.0019,-.691,.0631;2.2106,-.8873,1.1204;2.8561,-1.0336,-.5268;1.7897,.8609,-.1412;1.8331,1.1202,-1.2047;2.5938,1.4086,.3572;.4218,1.2589,.487;-.7677,1.3027,-.375;.5225,-1.2036,-1.456;-1.835,-1.1258,-1.2305;.1839,.5562,1.2924;-.6585,1.5774,-1.4278;-2.882,.9902,-.523;.4616,2.2253,1.0303;-.3366,-1.4894,1.4755; 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_44 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.5582272342 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 1.949e-04 Time for diagonalization 0.019 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 0.038 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:-1.9983,.7598,.0705;-2.1633,.8341,1.1481;-1.7306,-.9647,-.1571;-2.6184,-1.3167,.3726;-.4175,-1.3861,.3937;.6868,-1.2772,-.3763;2.0019,-.691,.0631;2.2106,-.8873,1.1204;2.8561,-1.0336,-.5268;1.7897,.8609,-.1412;1.8331,1.1202,-1.2047;2.5938,1.4086,.3572;.4218,1.2589,.487;-.7677,1.3027,-.375;.5225,-1.2036,-1.456;-1.835,-1.1258,-1.2305;.1839,.5562,1.2924;-.6585,1.5774,-1.4278;-2.882,.9902,-.523;.4616,2.2253,1.0303;-.3366,-1.4894,1.4755; 1 1 PBE0 cc-pVTZ EnGrad D3BJ 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:-1.9983,.7598,.0705;-2.1633,.8341,1.1481;-1.7306,-.9647,-.1571;-2.6184,-1.3167,.3726;-.4175,-1.3861,.3937;.6868,-1.2772,-.3763;2.0019,-.691,.0631;2.2106,-.8873,1.1204;2.8561,-1.0336,-.5268;1.7897,.8609,-.1412;1.8331,1.1202,-1.2047;2.5938,1.4086,.3572;.4218,1.2589,.487;-.7677,1.3027,-.375;.5225,-1.2036,-1.456;-1.835,-1.1258,-1.2305;.1839,.5562,1.2924;-.6585,1.5774,-1.4278;-2.882,.9902,-.523;.4616,2.2253,1.0303;-.3366,-1.4894,1.4755; -312.02929885 379.55822723 -691.58752608 -1160.12934276 468.54181668 -621.67495655 309.64565770 2.00769796 29.999930696150 29.999930696150 59.999861392299 -34.146291260837 -1.961058360513 -36.107349621349 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 -286.1345 -284.3419 -284.1139 -283.7256 -283.1336 -283.0424 -282.8162 -282.6851 -29.0738 -27.0581 -26.7280 -24.2570 -23.7204 -21.5727 -21.1408 -20.1132 -18.7530 -18.3636 -17.9920 -16.8963 -16.6138 -16.4643 -15.6438 -15.5130 -15.2504 -14.8031 -14.5811 -14.0653 -13.7429 -11.3235 -8.3997 -4.5585 -2.9470 -2.7226 -2.4229 -2.0986 -1.7657 -1.4888 -1.3013 -1.0716 -0.8909 -0.6567 -0.5286 -0.1500 0.3054 0.5729 0.6204 1.1868 1.7242 1.8792 2.4187 2.6054 2.7867 3.1136 3.3767 3.5731 3.6635 3.8691 4.5866 4.8414 5.0377 5.2514 5.4767 5.9789 6.2351 6.3082 7.0581 7.1772 7.5668 7.8367 8.1804 8.1930 8.2692 8.4729 8.5431 8.7921 8.9063 9.0653 9.0874 9.4055 9.5565 9.7076 9.9680 10.0872 10.4822 10.6706 10.8403 11.4011 11.8420 12.3672 13.3062 13.4618 14.1562 14.4716 15.1011 15.3118 15.5656 16.3352 16.7232 16.9234 17.8356 18.5045 18.7493 19.3126 19.7474 20.1502 20.2921 20.6856 21.3384 21.5826 21.6874 21.9868 22.3725 22.6234 23.3799 23.7065 23.8122 23.9434 24.2127 24.4519 24.5306 24.7958 25.3558 25.7041 25.9451 26.0304 26.3908 26.6807 26.7865 27.0096 27.5249 27.6404 28.0629 28.6566 28.6823 28.8339 29.0167 29.7327 29.7932 30.1575 30.4028 30.6058 30.7468 31.2219 31.4474 31.6764 31.8245 32.2347 32.8157 33.4763 33.7926 34.0541 34.2441 34.6242 34.8542 35.4710 35.5582 35.6312 36.1255 36.1887 36.4283 37.2384 37.7459 38.0302 38.7137 39.1444 39.5523 40.2739 40.3139 40.8121 41.8273 42.7475 43.2350 44.9790 45.6194 46.6474 49.0791 52.9193 53.8176 55.1166 55.8565 57.2484 57.6436 57.9653 58.4976 59.0044 59.7294 60.2480 60.7018 61.3424 61.8112 62.1714 62.2069 62.5327 63.2110 64.1398 64.4803 64.6420 65.2339 65.6275 66.0557 66.4897 66.8209 67.0573 67.5029 67.9781 68.0080 68.3239 68.8241 69.0417 69.4378 69.8070 70.0489 70.3585 70.7471 71.1122 71.4303 71.9723 72.5030 72.5278 72.9597 73.3644 73.5596 74.3404 74.4130 74.7431 74.9915 75.3624 75.6658 75.8726 76.0385 76.8165 77.0942 77.3639 77.6215 77.9594 78.3394 78.5089 78.9119 79.0937 79.2087 79.5729 79.8847 80.2507 80.6150 80.8204 81.0988 81.3303 81.6343 82.0957 82.2718 82.6662 82.9473 83.4574 83.4955 83.9500 84.3098 84.4828 84.8265 84.9268 85.1782 85.4078 86.1188 86.4074 87.3862 87.7386 88.1218 88.5207 89.1754 89.2629 89.6170 90.0494 90.1911 90.8049 90.9793 91.0728 91.4043 91.9192 92.5050 92.6560 93.2545 93.4493 93.7389 94.2891 94.7604 94.9044 95.1111 95.8248 96.1293 96.3669 96.6917 96.9237 97.4779 98.0886 98.2327 98.2924 98.9443 99.4734 99.5441 99.7178 100.0413 100.6081 101.0088 101.8092 101.9383 102.0074 102.3331 102.5918 103.0673 103.2406 103.5075 104.2763 104.5467 104.6606 104.8969 105.3379 105.4590 105.7462 105.9162 106.4480 106.8973 107.1426 107.3662 107.8982 108.2942 108.6283 108.9683 109.3439 109.8525 110.0967 110.6634 110.7594 110.9885 111.3989 111.5905 112.1400 112.6682 112.8549 113.1046 113.5153 113.8103 113.8813 114.5429 114.9754 115.4212 115.9524 116.4748 117.2055 117.4085 117.9755 118.1630 118.9857 119.0630 120.2803 120.4333 121.5287 121.9186 122.1646 122.3352 123.2632 123.3237 125.4137 125.7495 126.4842 126.6843 127.1815 127.3813 127.6746 128.5682 128.8855 129.3875 129.8105 130.4013 130.7548 131.4364 131.9599 132.3172 132.7566 133.1044 133.6034 134.3559 134.4920 135.1774 136.7718 137.5339 138.3858 138.4386 139.7443 140.2161 140.8913 141.6513 141.9860 142.5075 142.5609 142.7454 143.3010 144.2078 145.0065 145.2838 146.0806 146.6053 147.6066 149.3360 150.3377 151.7054 152.4324 154.0126 156.7437 157.3537 158.5765 159.7269 161.0110 161.6401 163.1802 293.7271 298.2403 324.5821 332.2438 339.6393 346.2789 362.6006 369.7134 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 -0.204521 0.176123 -0.182521 0.174244 -0.143502 -0.095971 -0.172374 0.133408 0.146490 -0.199750 0.136862 0.150545 -0.204067 0.111063 0.140154 0.168356 0.142303 0.199509 0.178825 0.189865 0.154958 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 0.130980 0.014270 0.172433 0.008433 0.018160 0.074210 0.075273 -0.003313 -0.002567 0.105720 -0.010964 -0.000195 0.077398 0.299373 -0.015111 -0.000195 0.009666 0.015777 0.006618 0.044983 -0.020948 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 6.2045 0.8239 6.1825 0.8258 6.1435 6.0960 6.1724 0.8666 0.8535 6.1998 0.8631 0.8495 6.2041 5.8889 0.8598 0.8316 0.8577 0.8005 0.8212 0.8101 0.8450 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 -0.2045 0.1761 -0.1825 0.1742 -0.1435 -0.0960 -0.1724 0.1334 0.1465 -0.1998 0.1369 0.1505 -0.2041 0.1111 0.1402 0.1684 0.1423 0.1995 0.1788 0.1899 0.1550 3.8603 0.9814 3.8841 0.9776 3.8180 3.8297 3.8849 0.9951 0.9883 3.8705 0.9933 0.9865 3.8795 3.5735 0.9941 0.9825 1.0135 0.9761 0.9827 0.9770 0.9955 3.8603 0.9814 3.8841 0.9776 3.8180 3.8297 3.8849 0.9951 0.9883 3.8705 0.9933 0.9865 3.8795 3.5735 0.9941 0.9825 1.0135 0.9761 0.9827 0.9770 0.9955 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9356 0.6730 1.2190 0.9518 0.9421 1.0486 0.1646 0.9532 1.7034 0.9451 0.9857 0.9562 0.9627 0.9653 0.9121 0.9683 0.9553 0.9264 1.0597 0.9169 0.8760 0.9337 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.018986918 -312.048285767295 0.15706 -1.01117 -0.85411 1.55031 -0.47615 1.07416 0.40052 -0.50671 -0.10620 1.37644 3.49864