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:-1.9902,.5619,.1041;-2.1663,.7445,1.169;-1.8717,-.9728,-.1748;-2.663,-1.5284,.3351;-.4668,-1.2599,.3266;.635,-1.2055,-.4646;1.9261,-.6829,.0724;2.0669,-.9469,1.1258;2.7946,-1.0381,-.4914;1.8435,.8715,-.0796;1.9052,1.1382,-1.1414;2.6905,1.3507,.4196;.514,1.4558,.5103;-.6368,1.0642,-.3077;.5305,-1.2987,-1.5462;-1.9453,-1.1697,-1.2492;.3768,1.2092,1.5667;-.5154,1.2419,-1.3807;-2.7896,1.0262,-.4846;.6103,2.556,.4285;-.3319,-1.2509,1.4098; 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_85 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 381.6047760732 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 2.073e-04 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.042 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:-1.9902,.5619,.1041;-2.1663,.7445,1.169;-1.8717,-.9728,-.1748;-2.663,-1.5284,.3351;-.4668,-1.2599,.3266;.635,-1.2055,-.4646;1.9261,-.6829,.0724;2.0669,-.9469,1.1258;2.7946,-1.0381,-.4914;1.8435,.8715,-.0796;1.9052,1.1382,-1.1414;2.6905,1.3507,.4196;.514,1.4558,.5103;-.6368,1.0642,-.3077;.5305,-1.2987,-1.5462;-1.9453,-1.1697,-1.2492;.3768,1.2092,1.5667;-.5154,1.2419,-1.3807;-2.7896,1.0262,-.4846;.6103,2.556,.4285;-.3319,-1.2509,1.4098; 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:-1.9902,.5619,.1041;-2.1663,.7445,1.169;-1.8717,-.9728,-.1748;-2.663,-1.5284,.3351;-.4668,-1.2599,.3266;.635,-1.2055,-.4646;1.9261,-.6829,.0724;2.0669,-.9469,1.1258;2.7946,-1.0381,-.4914;1.8435,.8715,-.0796;1.9052,1.1382,-1.1414;2.6905,1.3507,.4196;.514,1.4558,.5103;-.6368,1.0642,-.3077;.5305,-1.2987,-1.5462;-1.9453,-1.1697,-1.2492;.3768,1.2092,1.5667;-.5154,1.2419,-1.3807;-2.7896,1.0262,-.4846;.6103,2.556,.4285;-.3319,-1.2509,1.4098; -312.06151288 381.60477607 -693.66628896 -1164.17477323 470.50848427 -621.69715552 309.63564264 2.00783460 29.999989319615 29.999989319615 59.999978639230 -34.154698548082 -1.964903308081 -36.119601856163 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 -286.1912 -283.8145 -283.7160 -283.6314 -283.5529 -283.3684 -283.2871 -282.8829 -29.0737 -27.0924 -26.9272 -24.2308 -23.7680 -21.2509 -21.1412 -20.4632 -18.5620 -18.3446 -17.9086 -16.9734 -16.5434 -16.4155 -16.1262 -15.3572 -15.1412 -14.7228 -14.5141 -14.1542 -13.9114 -12.0098 -7.8742 -4.8494 -2.9862 -2.6628 -2.4434 -1.8225 -1.3274 -1.2480 -1.1949 -1.0599 -0.8718 -0.5823 -0.5457 0.0570 0.2746 0.3775 0.4699 1.2692 1.6248 1.8096 2.0919 2.4084 2.7726 3.0544 3.2889 3.4023 3.5736 3.9435 4.2647 4.7784 5.1701 5.3374 5.6149 6.0475 6.5426 6.9752 7.1850 7.3618 7.6914 8.0148 8.0401 8.2156 8.2729 8.3798 8.4950 8.7803 8.8504 8.9879 9.0992 9.2362 9.3598 9.5262 9.8334 9.9981 10.2407 10.6199 10.9599 11.3742 11.5810 12.7193 13.1920 13.9397 14.3999 15.0269 15.8172 15.9543 16.2226 16.3972 16.4820 17.1584 17.8125 18.2709 18.5601 19.5067 19.6672 19.8200 20.0817 20.8127 21.2584 21.5785 21.6748 22.0403 22.6503 22.8589 23.1834 23.3881 23.8235 24.4067 24.6490 24.7902 25.0175 25.3358 25.4580 25.6690 25.7354 25.9202 26.0601 26.4353 26.7040 27.0250 27.5878 27.6959 27.8262 28.0517 28.5091 28.7133 29.0124 29.6285 30.0026 30.0243 30.3210 30.7509 30.8007 31.1168 31.7202 31.8950 32.2204 32.4465 33.1844 33.4617 33.8047 34.0019 34.2844 34.4391 35.0398 35.4303 35.6282 35.6423 36.0444 36.1637 36.9564 37.0684 37.7293 38.2864 38.5758 39.1443 39.4768 40.2545 41.1154 41.2036 41.8701 42.3552 42.8073 44.5203 45.9665 46.7971 49.3652 51.9415 54.8301 55.2618 57.3470 58.2050 58.3583 58.5544 59.5931 59.9791 60.2932 60.6958 60.7998 61.2075 61.8962 62.3174 62.5788 63.3319 63.7008 64.1825 64.3747 64.7298 64.9411 65.3156 65.7682 65.9534 66.7537 66.8363 67.0898 67.5170 67.9072 68.1912 68.3560 69.2093 69.6546 69.7675 70.3950 70.6048 70.9978 71.1525 71.2940 71.7068 71.8903 72.4961 72.7867 73.3789 73.4573 73.8832 74.0187 74.7704 74.9782 75.0687 75.8406 76.2851 76.5534 76.7174 77.3011 77.6719 77.9218 78.5743 78.8275 78.9857 79.2318 79.3415 79.7729 79.9750 80.0366 80.6595 80.9047 81.3114 81.5212 81.6299 81.9356 82.0152 82.4682 82.6390 82.8932 83.3614 83.4851 83.7542 84.2852 84.7768 84.9649 85.5690 85.9834 86.2590 86.4521 86.7097 87.4575 87.9369 88.0672 88.3902 88.6940 88.9869 89.3725 90.0916 90.1106 91.0551 91.1422 92.0032 92.2133 92.4748 92.6698 93.1801 93.6983 94.0798 94.5910 95.0004 95.2522 95.4963 95.9629 96.2753 96.6306 96.8482 97.2193 97.5559 97.6375 97.9227 98.1803 98.5326 98.5997 99.1307 99.9268 100.1897 100.2600 100.8931 100.9507 101.2490 101.4556 101.7465 102.2157 102.4130 102.7336 103.1963 103.6042 103.9649 104.1269 104.4492 104.5384 104.9906 105.3760 105.5573 106.0429 106.3687 106.6209 107.1729 107.3151 107.8493 108.3709 108.6092 109.1955 109.4206 109.6328 109.9814 110.1886 110.9804 111.1833 111.5341 111.5597 112.0807 112.3062 112.7387 113.0755 113.4472 113.6627 114.3798 114.7499 115.2498 115.3463 115.7890 116.5095 117.4660 117.8691 118.2296 118.3937 118.8650 119.5211 120.0913 120.3910 121.2310 122.1248 122.4445 123.0210 123.6867 124.4175 124.6267 125.8421 126.2700 126.8167 127.1102 127.9226 128.4471 128.5411 128.8949 129.6578 130.5526 130.7726 130.9385 131.3157 131.9201 132.3571 132.4684 133.4363 134.4240 134.7650 135.6809 136.6235 136.7487 137.5427 138.4069 139.4310 139.7459 140.6545 140.9715 141.6120 142.2274 142.5622 143.5849 143.6411 144.0282 144.3262 144.4660 144.8808 144.9910 146.5044 146.6020 148.6655 149.7460 151.0114 152.0965 152.4930 156.8448 157.3124 158.9793 159.4612 160.2284 160.7210 161.8797 293.4298 301.0631 327.4179 331.4120 346.1408 348.3510 353.9064 365.1192 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 -0.160678 0.151611 -0.166357 0.153103 -0.094693 -0.119061 -0.175055 0.140767 0.154468 -0.197861 0.138099 0.153902 -0.169048 0.012630 0.180446 0.143901 0.148844 0.199606 0.159382 0.182279 0.163713 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 0.087738 0.005388 0.090666 0.000185 0.108872 0.091402 0.072914 0.000534 0.007395 0.105651 -0.005431 0.000675 0.068612 0.315493 -0.009708 0.001501 0.004109 0.011471 0.009185 0.039957 -0.006608 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 6.1607 0.8484 6.1664 0.8469 6.0947 6.1191 6.1751 0.8592 0.8455 6.1979 0.8619 0.8461 6.1690 5.9874 0.8196 0.8561 0.8512 0.8004 0.8406 0.8177 0.8363 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 -0.1607 0.1516 -0.1664 0.1531 -0.0947 -0.1191 -0.1751 0.1408 0.1545 -0.1979 0.1381 0.1539 -0.1690 0.0126 0.1804 0.1439 0.1488 0.1996 0.1594 0.1823 0.1637 3.8398 0.9916 3.8767 0.9871 3.8205 3.8282 3.8896 0.9938 0.9879 3.8680 0.9901 0.9852 3.8826 3.6239 0.9833 0.9947 0.9929 0.9749 0.9866 0.9784 0.9932 3.8398 0.9916 3.8767 0.9871 3.8205 3.8282 3.8896 0.9938 0.9879 3.8680 0.9901 0.9852 3.8826 3.6239 0.9833 0.9947 0.9929 0.9749 0.9866 0.9784 0.9932 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9581 0.8998 0.9747 0.9465 0.9614 0.9517 0.9646 1.5651 0.2521 0.9479 0.9955 0.1851 0.9400 0.9629 0.9548 0.9104 0.9619 0.9566 0.9071 1.0609 0.9525 0.8903 0.9317 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 -0.018915778 -312.080428661945 0.52770 -0.85152 -0.32381 1.90422 -1.17592 0.72830 0.15079 -0.27402 -0.12323 0.80651 2.04999