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:-1.9988,.7599,.0701;-2.1624,.8313,1.1481;-1.7301,-.9666,-.1582;-2.6184,-1.3178,.3711;-.4165,-1.3867,.393;.6862,-1.2764,-.3775;2.0014,-.6918,.0629;2.2095,-.8894,1.12;2.8559,-1.0342,-.5269;1.7892,.858,-.1404;1.8308,1.1185,-1.2036;2.593,1.4065,.3576;.4219,1.2615,.489;-.7678,1.301,-.3734;.5216,-1.2017,-1.4572;-1.8342,-1.1269,-1.2317;.1889,.5811,1.314;-.6591,1.5887,-1.4228;-2.8825,.9917,-.5227;.4681,2.2471,.9973;-.3352,-1.4873,1.4748; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_45 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.4934112197 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 1.948e-04 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.055 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:-1.9988,.7599,.0701;-2.1624,.8313,1.1481;-1.7301,-.9666,-.1582;-2.6184,-1.3178,.3711;-.4165,-1.3867,.393;.6862,-1.2764,-.3775;2.0014,-.6918,.0629;2.2095,-.8894,1.12;2.8559,-1.0342,-.5269;1.7892,.858,-.1404;1.8308,1.1185,-1.2036;2.593,1.4065,.3576;.4219,1.2615,.489;-.7678,1.301,-.3734;.5216,-1.2017,-1.4572;-1.8342,-1.1269,-1.2317;.1889,.5811,1.314;-.6591,1.5887,-1.4228;-2.8825,.9917,-.5227;.4681,2.2471,.9973;-.3352,-1.4873,1.4748; 1 1 m062x 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:-1.9988,.7599,.0701;-2.1624,.8313,1.1481;-1.7301,-.9666,-.1582;-2.6184,-1.3178,.3711;-.4165,-1.3867,.393;.6862,-1.2764,-.3775;2.0014,-.6918,.0629;2.2095,-.8894,1.12;2.8559,-1.0342,-.5269;1.7892,.858,-.1404;1.8308,1.1185,-1.2036;2.593,1.4065,.3576;.4219,1.2615,.489;-.7678,1.301,-.3734;.5216,-1.2017,-1.4572;-1.8342,-1.1269,-1.2317;.1889,.5811,1.314;-.6591,1.5887,-1.4228;-2.8825,.9917,-.5227;.4681,2.2471,.9973;-.3352,-1.4873,1.4748; -312.26627159 379.49341122 -691.75968281 -1159.74181753 467.98213473 -622.29609671 310.02982512 2.00721365 29.999934954006 29.999934954006 59.999869908012 -23.083047513399 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 -294.8548 -292.9042 -292.6007 -292.2058 -291.6201 -291.4909 -291.2900 -291.1549 -31.2097 -29.1086 -28.7588 -26.1581 -25.5965 -23.3558 -22.8937 -21.8060 -20.3373 -19.9104 -19.4539 -18.3403 -18.0554 -17.9559 -16.9788 -16.7930 -16.6546 -16.1435 -15.8819 -15.3866 -15.0100 -12.4688 -7.4953 -3.6045 -2.4230 -2.1806 -1.8568 -1.4163 -1.1793 -0.8718 -0.7691 -0.5092 -0.2970 -0.0138 0.1059 0.5000 0.9953 1.2109 1.2542 1.8878 2.3487 2.6219 3.1044 3.2409 3.4029 3.7917 4.0458 4.3190 4.4037 4.6245 5.4053 5.5542 5.8545 5.9727 6.2466 6.8209 6.9081 7.0281 7.5907 7.8787 8.1448 8.5041 8.6112 8.6467 8.9012 9.1454 9.2028 9.3334 9.4078 9.7137 9.8036 9.9378 10.1853 10.5217 10.6581 10.9397 11.2034 11.4528 11.5672 12.1195 12.6218 13.1506 14.0713 14.2079 15.0665 15.2421 15.8655 16.0397 16.2134 17.0021 17.4730 17.7829 18.5920 19.1940 19.4371 20.0862 20.4502 20.8692 21.0565 21.4252 22.0570 22.2866 22.4411 22.8314 23.1479 23.4244 24.0824 24.4334 24.5146 24.6587 24.9877 25.1754 25.2572 25.5351 26.0607 26.4120 26.5978 26.6980 27.1174 27.3321 27.4501 27.6911 28.1473 28.2862 28.6932 29.2320 29.3261 29.3994 29.4695 30.2880 30.4103 30.7655 30.9790 31.1039 31.2935 31.7821 31.9476 32.2427 32.3651 32.7961 33.3624 34.0971 34.3471 34.6409 34.8359 35.2402 35.4143 35.9558 36.0972 36.1882 36.5863 36.7514 36.9863 37.7505 38.1977 38.5679 39.2211 39.5943 40.0405 40.7153 40.8205 41.2692 42.2834 43.2375 43.6365 45.3343 46.0580 47.0223 49.5522 53.5982 54.3812 55.7525 56.2691 57.6871 57.9258 58.2459 58.9088 59.4322 59.8998 60.2492 61.1195 61.4134 62.0458 62.2458 62.6194 62.7481 63.3454 64.1973 64.4624 64.8013 65.4052 65.8876 66.0402 66.5904 67.1331 67.2735 67.5804 68.1285 68.3156 68.4345 68.8381 69.2316 69.4749 69.8796 70.1962 70.4386 70.8995 71.3360 71.6320 72.1582 72.4823 72.6464 72.9902 73.4594 74.0537 74.1236 74.5947 74.6630 74.9676 75.3302 75.6415 75.8520 75.9410 76.8819 76.9993 77.6464 77.7744 77.9194 78.2761 78.4887 78.7720 78.9348 79.0876 79.5065 79.8068 80.1154 80.4659 80.7290 80.8377 81.3257 81.4414 81.8544 82.0129 82.3842 82.7434 83.1161 83.2612 83.5678 83.9026 84.0846 84.2761 84.5127 84.6622 85.0307 85.7053 85.9497 86.8220 87.2780 87.6115 87.9517 88.5301 88.6002 89.0113 89.3327 89.4499 90.0725 90.2953 90.4573 90.7476 91.1577 91.6715 91.9180 92.3680 92.6821 92.9974 93.4221 93.7957 93.9348 94.1579 94.8741 95.1844 95.4088 95.8341 96.0047 96.5648 97.1058 97.2673 97.4104 98.0017 98.4069 98.5653 98.7021 99.1464 99.4288 100.0426 100.7105 100.8382 100.9923 101.3002 101.5615 102.0293 102.1423 102.3755 103.0088 103.3777 103.4472 103.7137 103.9877 104.1798 104.4719 104.6863 105.1369 105.4905 105.8105 105.9483 106.4342 106.8172 107.0751 107.5085 107.8945 108.4067 108.6439 109.0627 109.1558 109.4747 109.9189 110.0211 110.6637 110.9649 111.4082 111.5575 111.7757 112.1292 112.3856 112.8390 113.2542 113.7309 114.4567 114.7413 115.3634 115.8192 116.3472 116.4051 117.4169 117.6379 118.3401 118.7249 119.9635 120.2193 120.4696 120.7107 121.5295 121.6605 123.8955 124.1041 124.9235 125.0225 125.5550 125.6160 126.3407 126.9872 127.2344 127.7853 128.1731 128.8522 129.0184 129.7258 130.1884 130.5237 130.8843 131.2995 131.7638 132.6478 132.6819 133.3690 135.2088 135.7739 136.7222 136.7808 137.9004 138.4745 139.1200 139.6974 140.0980 140.5146 140.7590 140.8306 141.4615 142.2161 143.0921 143.2908 143.8486 144.5841 145.3209 146.8894 147.9412 149.2958 149.9836 151.4261 154.1362 154.3845 155.5045 156.6734 158.0431 158.5357 159.6435 293.2432 297.4616 324.1756 331.7401 339.0909 346.0753 361.9966 369.2333 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 -0.325769 0.225816 -0.285196 0.208279 -0.151278 -0.126546 -0.294712 0.178587 0.183452 -0.295854 0.183281 0.186735 -0.266847 0.109253 0.187357 0.210180 0.167547 0.256521 0.207739 0.237517 0.203938 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 0.129140 0.014155 0.174346 0.007579 0.017652 0.067656 0.074375 -0.003454 -0.002396 0.104221 -0.011140 -0.000333 0.074589 0.310915 -0.015738 -0.000085 0.008092 0.019786 0.006247 0.044625 -0.020233 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 6.3258 0.7742 6.2852 0.7917 6.1513 6.1265 6.2947 0.8214 0.8165 6.2959 0.8167 0.8133 6.2668 5.8907 0.8126 0.7898 0.8325 0.7435 0.7923 0.7625 0.7961 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 -0.3258 0.2258 -0.2852 0.2083 -0.1513 -0.1265 -0.2947 0.1786 0.1835 -0.2959 0.1833 0.1867 -0.2668 0.1093 0.1874 0.2102 0.1675 0.2565 0.2077 0.2375 0.2039 3.7436 0.9407 3.7718 0.9481 3.6209 3.6552 3.7774 0.9616 0.9598 3.7319 0.9566 0.9564 3.7296 3.3571 0.9568 0.9468 0.9802 0.9284 0.9570 0.9371 0.9539 3.7436 0.9407 3.7718 0.9481 3.6209 3.6552 3.7774 0.9616 0.9598 3.7319 0.9566 0.9564 3.7296 3.3571 0.9568 0.9468 0.9802 0.9284 0.9570 0.9371 0.9539 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9202 0.6727 1.1425 0.9456 0.9363 0.9824 0.1607 0.9383 1.6544 0.9236 0.9348 0.9412 0.9536 0.9585 0.8854 0.9505 0.9467 0.8790 1.0055 0.9203 0.8683 0.9036 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 -312.266271588717 0.16485 -1.04921 -0.88436 1.59914 -0.47179 1.12735 0.39145 -0.51931 -0.12786 1.43853 3.65646