Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N C S F N C C H H H H H H H H H H H H 1 2 1 3 4 2 1 1 5 5 5 5 5 5 5 5 5 5 5 5 127.11960319999999 AuxInfo=1/0/N:1,3,7,8,5,2,6,4/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nCNCS3FNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s6;s6;s1;s1;s1;s3;s3;s3;s7;s7;s7;s8;s8;s8;/rC:-2.5184,.6868,.5227;-1.367,.1141,-.1877;-1.6117,-1.0741,-.9987;.0586,.5655,.3827;.297,-.3751,1.6843;1.1736,.0122,-.6291;1.5913,-1.3943,-.6743;2.2194,.9817,-.9955;-2.2405,1.6112,1.0285;-3.2865,.9225,-.2101;-2.9171,-.0101,1.2587;-.869,-1.157,-1.7879;-1.6416,-1.9878,-.4045;-2.5799,-.9408,-1.4755;2.4455,-1.5577,-.0172;1.8781,-1.6266,-1.6977;.7971,-2.073,-.3805;1.8552,2.0032,-.91;2.4854,.8111,-2.0362;3.1048,.8611,-.3715; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 526 RIJ-COSX (HFX calculated with COS-X)) on IntName C4FH12N2S_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 74 Dim 829 ENuc 545.9032048851 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.528e-05 Time for diagonalization 0.176 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.139 sec Total time needed 0.318 sec 6 7 6 16 9 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 127.11960319999999 AuxInfo=1/0/N:1,3,7,8,5,2,6,4/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nCNCS3FNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s6;s6;s1;s1;s1;s3;s3;s3;s7;s7;s7;s8;s8;s8;/rC:-2.5184,.6868,.5227;-1.367,.1141,-.1877;-1.6117,-1.0741,-.9987;.0586,.5655,.3828;.297,-.3751,1.6843;1.1736,.0122,-.6291;1.5913,-1.3943,-.6743;2.2194,.9817,-.9955;-2.2405,1.6112,1.0285;-3.2865,.9225,-.2101;-2.9171,-.0101,1.2587;-.869,-1.157,-1.7879;-1.6416,-1.9878,-.4045;-2.5799,-.9408,-1.4755;2.4455,-1.5577,-.0172;1.8781,-1.6266,-1.6977;.7971,-2.073,-.3805;1.8552,2.0032,-.91;2.4854,.8111,-2.0362;3.1048,.8611,-.3715; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 127.11960319999999 AuxInfo=1/0/N:1,3,7,8,5,2,6,4/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nCNCS3FNCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s6;s6;s1;s1;s1;s3;s3;s3;s7;s7;s7;s8;s8;s8;/rC:-2.5184,.6868,.5227;-1.367,.1141,-.1877;-1.6117,-1.0741,-.9987;.0586,.5655,.3827;.297,-.3751,1.6843;1.1736,.0122,-.6291;1.5913,-1.3943,-.6743;2.2194,.9817,-.9955;-2.2405,1.6112,1.0285;-3.2865,.9225,-.2101;-2.9171,-.0101,1.2587;-.869,-1.157,-1.7879;-1.6416,-1.9878,-.4045;-2.5799,-.9408,-1.4755;2.4455,-1.5577,-.0172;1.8781,-1.6266,-1.6977;.7971,-2.073,-.3805;1.8552,2.0032,-.91;2.4854,.8111,-2.0362;3.1048,.8611,-.3715; -765.64505810 545.90320489 -1311.54826298 -2121.28196834 809.73370536 -1529.95333196 764.30827386 2.00174901 36.999999475934 36.999999475934 73.999998951868 -22.721123751150 -1.418083613711 -24.139207364860 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2480.2454 -704.1300 -416.9376 -416.8296 -300.0855 -300.0692 -300.0651 -300.0470 -242.8149 -182.7559 -182.6589 -182.5782 -44.9514 -37.7144 -35.7526 -30.3311 -28.9269 -28.6259 -26.8408 -24.9879 -22.9015 -22.4975 -22.1646 -20.9112 -20.7510 -20.2677 -20.0089 -19.8880 -18.9153 -18.3881 -18.2487 -17.9273 -17.8887 -17.5050 -16.9540 -15.1368 -14.2315 -3.2273 -2.1377 -1.9025 -1.2381 -1.1105 -0.8916 -0.5539 -0.4367 -0.3103 -0.1414 0.1568 0.2480 0.3622 0.5781 1.1516 1.1647 1.2630 1.3699 1.7214 1.8376 1.9795 2.0820 2.2732 2.8715 3.2537 3.8007 4.0391 4.2604 4.4619 4.8830 5.0646 5.2256 5.4846 5.5583 6.0325 6.1908 6.4230 6.6435 6.9837 7.0293 7.2341 7.3584 7.4646 7.6708 7.7441 7.9113 8.0740 8.2153 8.2907 8.5212 8.7592 9.0523 9.4124 9.4995 9.8902 10.3286 10.7192 10.9858 11.4662 11.9340 11.9769 12.2126 12.7816 12.9716 13.4596 13.6974 13.8637 14.0729 14.2671 14.6466 14.8693 14.9528 15.1918 15.3311 15.5262 15.9789 16.6087 17.1318 17.1675 17.4358 17.6105 18.3732 18.4503 18.6809 18.7503 19.1211 19.5521 19.7015 19.7710 20.2122 20.5369 20.6354 20.7822 20.9302 21.2354 21.3569 21.6660 21.8358 22.1023 22.3649 22.5674 22.6427 22.6630 23.0172 23.1311 23.5284 23.6692 23.9359 24.4942 24.7932 24.8891 25.1351 25.6259 25.8241 26.0404 26.2126 26.6787 27.0547 27.1665 27.2486 27.4225 27.6190 27.6803 28.2076 28.3674 28.5045 28.8855 29.1534 29.2329 29.8207 30.0106 30.6024 30.6159 30.9210 31.2951 32.2746 32.3964 32.7906 33.0189 33.6713 33.9053 34.2376 34.4204 34.6644 34.8585 35.4259 35.8481 35.9716 36.3067 36.4415 36.7560 37.0172 37.2149 37.8080 37.9744 38.2103 38.4293 38.6982 39.0042 39.7852 39.9361 40.4862 41.0692 41.3528 41.7698 42.2758 43.7616 43.9746 44.1700 44.2336 44.5172 45.2728 45.9269 46.3771 46.9924 47.2384 47.6679 48.2699 48.5784 48.6811 48.9461 49.1131 49.5538 49.7389 49.8993 50.2046 50.3985 50.7484 51.0908 51.1900 51.2590 51.5501 51.9032 52.0765 52.3892 52.6688 52.7882 53.2858 53.4462 53.7233 54.3545 54.5900 54.7190 54.8686 55.3329 55.8961 56.0029 56.0720 56.5195 56.9508 57.1519 57.7151 58.1260 58.3289 58.6194 58.8389 59.0967 59.2902 59.7981 59.9037 60.0391 60.4181 60.6176 60.9624 61.3273 61.6383 62.1763 62.3333 62.4139 62.6404 63.1452 63.5288 63.7507 64.0880 64.3959 64.7637 65.0097 65.2790 65.4810 65.8128 66.4205 67.0082 67.2341 67.4749 67.6853 67.8803 68.5778 68.7227 69.0196 69.4041 69.7443 69.9983 70.2421 70.4729 70.6193 70.8867 71.4771 71.8895 72.0588 72.1130 72.3488 72.7213 73.3809 73.6062 73.8632 74.0736 74.2910 74.8454 75.0334 75.5415 75.7770 76.1074 76.3510 76.6119 76.7092 76.9365 77.1726 77.5569 77.7719 78.0479 78.4184 78.6224 78.7780 78.9019 79.1790 79.4386 79.8304 79.9826 80.0840 80.3114 80.5732 81.1097 81.3636 81.8451 81.9443 82.6664 82.8794 83.5296 83.5891 83.7671 84.0884 84.2939 84.5490 84.8822 85.7244 85.7739 86.1585 86.3888 86.8137 87.1017 87.5986 87.8676 88.1653 88.2260 88.6575 89.3183 89.6535 90.0791 90.2140 90.5904 90.7608 91.0484 91.3016 91.8155 92.2068 92.3083 92.6636 93.2349 93.5139 93.6571 93.9446 94.4720 94.8435 95.4548 95.8145 96.0414 96.5906 96.8084 97.2685 97.8434 97.9339 98.5279 98.8113 99.2689 99.3923 99.5052 100.0623 100.7714 101.4195 101.6516 102.0961 102.7662 103.6239 104.0308 104.0938 104.6625 104.8249 105.1811 105.3855 105.6511 105.9756 106.0375 106.2403 106.5846 107.1185 107.2953 107.7338 107.8666 107.9480 108.4297 108.8808 109.8179 110.7188 110.9787 111.7516 111.8376 112.5133 113.1473 113.9169 114.1461 114.9695 115.4440 116.2057 116.7019 116.9852 117.4170 118.4148 119.0631 119.6517 120.5400 121.0665 122.2099 122.9054 123.6235 125.4139 125.5230 126.7853 128.4716 129.7559 130.3326 131.7363 132.0576 134.0547 137.5292 138.2788 139.3179 140.5652 141.4645 142.7874 143.3114 144.4995 144.7117 146.5501 146.9727 147.3927 147.6713 148.5039 148.7593 149.1407 149.6908 150.3216 150.9239 151.1388 151.5413 153.5414 153.7442 154.4692 154.6366 156.6712 157.0287 157.7320 158.0216 158.0774 158.3955 158.6521 158.7318 158.9178 159.0872 159.4280 159.4713 159.8357 160.2118 160.3929 160.6370 160.9018 161.3836 161.5969 161.7332 161.9215 162.5429 162.5791 162.8085 162.9831 163.2227 163.4290 163.8037 164.0211 164.3061 164.7351 165.1467 165.9029 166.3546 167.4273 167.8029 167.8735 168.3145 168.4905 168.7679 168.8152 168.9838 169.1446 169.4638 169.8179 170.1628 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