Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N Se N C C H H H H H H H H H H 1 2 3 2 1 1 4 4 4 4 4 4 4 4 4 4 143.00549999999998 AuxInfo=1/0/N:1,5,6,2,4,3/E:(2,3)/rA:16nCNSeNCCHHHHHHHHHH/rB:s1;s2;s3;s4;s4;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.745,.7592,.3478;1.2655,.8144,.4139;.2697,-.4056,-.2479;-1.3406,.0559,.0863;-1.7241,1.2749,.8077;-2.4189,-.8428,-.3914;3.0964,-.1333,-.1668;3.1276,.7649,1.3689;3.092,1.6465,-.1821;.8704,1.633,.8842;-1.4178,2.1662,.2524;-1.2994,1.2807,1.8155;-2.8081,1.2877,.8973;-2.0365,-1.7201,-.9139;-2.9951,-1.1657,.4774;-3.0588,-.273,-1.0673; 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 413 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H10N2Se_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 74 Dim 674 ENuc 488.9730436025 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 6.335e-05 Time for diagonalization 0.112 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.199 sec 6 7 34 7 6 6 1 1 1 1 1 1 1 1 1 1 143.00549999999998 AuxInfo=1/0/N:1,5,6,2,4,3/E:(2,3)/rA:16nCNSeNCCHHHHHHHHHH/rB:s1;s2;s3;s4;s4;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.745,.7592,.3478;1.2655,.8144,.4139;.2697,-.4056,-.2479;-1.3406,.0559,.0863;-1.7241,1.2749,.8077;-2.4189,-.8428,-.3914;3.0964,-.1333,-.1668;3.1276,.7649,1.3689;3.092,1.6465,-.1821;.8704,1.633,.8842;-1.4178,2.1662,.2524;-1.2994,1.2807,1.8155;-2.8081,1.2877,.8973;-2.0365,-1.7201,-.9139;-2.9951,-1.1657,.4774;-3.0588,-.273,-1.0673; 2 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 8 143.00549999999998 AuxInfo=1/0/N:1,5,6,2,4,3/E:(2,3)/rA:16nCNSeNCCHHHHHHHHHH/rB:s1;s2;s3;s4;s4;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.745,.7592,.3478;1.2655,.8144,.4139;.2697,-.4056,-.2479;-1.3406,.0559,.0863;-1.7241,1.2749,.8077;-2.4189,-.8428,-.3914;3.0964,-.1333,-.1668;3.1276,.7649,1.3689;3.092,1.6465,-.1821;.8704,1.633,.8842;-1.4178,2.1662,.2524;-1.2994,1.2807,1.8155;-2.8081,1.2877,.8973;-2.0365,-1.7201,-.9139;-2.9951,-1.1657,.4774;-3.0588,-.273,-1.0673; -2629.20695094 488.97304360 -3118.17999454 -4592.45695043 1474.27695588 -5256.07767000 2626.87071906 2.00088936 37.000000847452 37.000000847452 74.000001694903 -36.414409496972 -1.605340079639 -38.019749576610 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12482.4026 -1637.6836 -1468.2817 -1468.2723 -1468.2588 -424.0672 -423.4414 -305.3677 -305.1758 -304.9238 -245.5131 -185.9877 -185.9569 -185.8758 -80.7103 -80.6946 -80.6397 -80.5717 -80.5369 -42.9886 -41.0072 -35.2067 -34.1471 -32.2915 -30.6379 -28.1221 -26.2545 -26.1898 -25.3520 -24.7109 -24.5030 -23.4352 -23.1249 -22.8659 -22.7737 -22.1533 -19.6168 -12.4797 -8.7823 -7.6833 -6.2975 -5.4348 -4.9080 -4.8334 -4.6611 -4.3094 -4.1476 -4.0357 -3.8322 -3.7708 -3.5461 -3.3814 -3.0719 -2.8809 -2.6643 -2.3836 -1.7495 -1.6007 -1.5079 -1.0681 -0.8306 -0.1199 -0.0717 0.1389 0.2612 1.1156 1.2443 1.6027 1.7597 2.0763 2.4785 2.5187 2.6695 2.8922 3.0222 3.2044 3.3485 3.4886 3.8144 3.9468 3.9679 4.4650 4.5567 5.4038 5.4568 5.9845 6.1312 6.6345 6.6958 7.4952 7.5274 8.3241 8.8375 8.9997 9.7001 9.8208 10.1834 10.5031 10.5552 10.7742 11.3636 11.6572 12.0457 12.6270 13.2831 13.3854 13.6710 13.8344 13.8564 14.0645 14.5216 14.6439 14.8449 15.4496 15.7382 15.9540 16.4008 16.5501 16.9281 17.0778 17.4379 17.5419 18.0187 18.0836 18.4618 18.5208 18.8823 19.1384 19.5957 19.6485 20.2183 20.2811 20.7488 21.1560 21.2510 21.6020 21.9504 22.0260 22.4805 22.6707 22.7604 23.0326 23.2278 23.5577 23.8258 24.0067 24.3241 24.4015 25.0090 25.1156 25.8232 26.3042 26.5810 27.0671 27.4518 28.1385 28.8203 28.9620 29.0905 29.5485 29.7322 30.4972 30.7446 31.1862 31.5911 31.7453 31.8678 32.0572 32.5225 33.3174 33.6429 33.7839 34.9463 35.4603 36.2947 36.6778 37.4069 37.4283 38.1892 38.4085 39.1542 39.9428 41.2915 42.1904 42.6286 43.4614 43.8947 43.9944 44.1060 44.7117 45.1553 45.7193 45.8661 46.2050 46.4180 46.5351 46.6548 47.1679 47.3902 47.5006 48.0413 48.3420 48.7222 48.9894 49.7662 50.0358 50.2120 50.5355 50.8132 51.2352 51.4450 52.7323 52.9461 53.1779 53.2263 53.4954 53.8152 53.8705 54.2536 54.4733 54.6395 55.2237 55.3655 55.5845 55.8470 56.5261 56.5742 57.0533 57.3674 57.4630 57.9265 58.4827 58.6193 59.3147 59.3934 59.9624 60.4241 60.8957 61.0954 61.3490 61.9805 62.5907 62.8736 63.1705 63.4136 63.8642 64.1719 64.2881 64.6348 64.9853 65.0638 65.1372 65.7284 65.8919 66.1361 66.2715 66.5357 67.5814 68.0442 68.3630 68.8111 69.1353 69.3757 69.5158 70.0540 70.3301 70.7137 71.2081 71.3695 71.6056 71.9643 72.2908 72.8047 72.9746 73.2509 73.2742 73.6658 74.0241 74.2967 74.5618 74.6494 74.9969 75.3591 76.0769 76.5558 76.9560 77.2456 77.6122 78.5588 78.7965 79.0591 79.7281 80.1563 80.2759 80.5029 81.1773 82.0028 82.0749 82.4416 82.5453 83.0326 83.2093 83.9677 84.3176 85.1538 85.5535 85.8808 86.2869 86.4007 87.1558 87.2932 87.7068 88.1687 88.3244 88.8069 89.4268 90.2581 90.7115 91.1194 91.2783 92.1486 93.3476 93.5579 93.8635 94.8824 95.5182 95.9529 96.7094 97.3833 97.9702 98.8414 99.1128 99.8445 99.9885 100.1099 100.1378 100.6258 101.0522 101.3985 101.6969 102.1438 102.9589 103.2555 103.5626 104.2366 105.0148 106.3604 108.1860 108.7368 109.1805 109.5650 109.8334 111.4514 112.2215 113.8760 114.4747 115.7312 115.7882 116.7581 121.2146 122.5312 123.5466 125.0520 125.2989 127.8055 129.8280 131.9129 133.2529 133.6764 135.6467 138.1342 140.2577 141.4336 142.2869 142.3389 143.6029 144.0820 144.2493 145.0574 145.1531 146.8149 147.6882 148.7599 149.0439 149.2256 150.7917 151.1581 152.7003 152.8031 153.3413 153.5988 154.3399 154.3515 154.6596 155.0255 155.1478 155.7792 156.3005 156.7368 157.0003 157.1624 157.2456 157.4267 157.9384 158.7741 159.2163 159.8406 160.1940 161.2873 161.3192 161.7371 162.2509 162.5298 162.9444 163.4256 163.5798 163.6753 163.7076 164.3267 164.3986 164.9586 165.7842 166.2249 166.3494 167.1351 167.8049 168.5478 168.6234 168.7514 169.3069 169.7364 169.7981 170.3709 170.6719 171.8410 172.4900 173.6175 173.9682 174.5425 174.5787 174.8525 175.6243 175.6684 176.3771 176.8814 177.3503 178.5914 178.9941 179.7991 180.2976 181.0511 182.0091 182.7369 184.0927 184.4645 184.6951 186.1222 187.4138 187.7697 187.8721 188.0036 188.9195 189.8314 192.5245 192.9630 194.0702 194.3234 194.6832 195.2733 195.3638 195.4064 195.4434 195.8404 195.8653 196.1707 196.5204 196.6188 196.6797 197.1375 197.4039 197.6774 197.7288 198.1208 200.0891 200.5330 200.8643 201.3300 201.8609 203.0703 203.4820 203.4944 204.2638 204.5544 204.8700 205.1236 205.2614 205.3951 205.5915 205.8425 206.0906 206.4545 206.5067 206.8119 207.2027 207.7468 207.8481 207.9966 209.0855 209.3364 209.6837 210.5185 210.8769 211.4377 212.6915 212.9442 214.0305 214.5951 215.3678 216.3676 216.8027 216.8838 217.7966 218.3843 218.4986 219.5683 219.8107 219.9247 220.4606 221.7426 222.1124 222.2482 222.5798 223.4385 223.5369 223.7630 223.8454 224.1610 224.4715 224.7275 224.9036 224.9576 225.2266 225.4450 225.6327 225.6775 226.5356 226.7390 226.8085 227.0321 227.0923 227.5680 228.3481 228.6261 228.7740 229.3213 229.6367 229.9774 230.7048 230.9326 231.2302 232.3687 232.8318 233.2181 234.7931 235.4341 235.4686 236.4046 237.1862 237.4741 238.4656 238.8880 238.9699 239.2051 239.7365 239.7975 240.0577 240.8643 242.4173 243.4489 243.6074 244.2148 244.4472 245.3784 247.4046 248.0622 248.4620 250.0030 250.6022 251.5441 252.4170 252.6815 254.2727 254.9414 256.2396 256.7600 258.1992 259.3346 260.7536 260.8206 260.9474 261.8846 262.9317 263.3802 263.4504 263.9044 264.4961 264.6652 264.8311 265.6683 265.7613 266.1429 267.5965 268.7260 269.2032 269.7398 270.3459 270.7853 271.7498 272.4237 272.5439 274.4675 276.0573 276.9876 277.2359 277.3560 277.8533 279.8238 282.4835 282.5952 283.7949 284.0993 285.5763 286.7953 296.6579 297.4873 300.5904 309.3984 314.7016 316.5595 317.2112 318.5715 319.4703 322.4992 325.3863 326.8675 332.0464 350.3487 359.3756 360.0193 360.5530 370.2520 378.3795 398.8481 689.9610 793.3686 793.7778 795.2498 838.9184 839.8589 840.4907 840.8823 842.7253 845.4811 848.7187 1034.0440 1038.9312 2237.1266 4056.1826 4056.5563 4058.0580 5395.6956 5400.1524 7621.2517 43714.4151 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N Se N C C H H H H H H H H H H 0.020827 -0.292312 1.039731 -0.220874 0.009453 0.004904 0.090293 0.154532 0.152693 0.260579 0.116329 0.108942 0.158279 0.100306 0.148181 0.148139 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N Se N C C H H H H H H H H H H 0.221044 0.319412 1.300622 0.156501 0.210709 0.212043 -0.044654 -0.028524 -0.028561 -0.147471 -0.033636 -0.035208 -0.016834 -0.041410 -0.022051 -0.021982 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C N Se N C C H H H H H H H H H H 5.9792 7.2923 32.9603 7.2209 5.9905 5.9951 0.9097 0.8455 0.8473 0.7394 0.8837 0.8911 0.8417 0.8997 0.8518 0.8519 6.0000 7.0000 34.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0208 -0.2923 1.0397 -0.2209 0.0095 0.0049 0.0903 0.1545 0.1527 0.2606 0.1163 0.1089 0.1583 0.1003 0.1482 0.1481 3.7321 3.3860 3.3169 3.4035 3.7347 3.7522 0.9933 0.9785 0.9796 0.9737 0.9892 0.9878 0.9869 0.9904 0.9746 0.9755 3.7321 3.3860 3.3169 3.4035 3.7347 3.7522 0.9933 0.9785 0.9796 0.9737 0.9892 0.9878 0.9869 0.9904 0.9746 0.9755 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8209 0.9614 0.9421 0.9423 1.4648 0.1305 0.9030 1.5750 0.8144 0.8408 0.9478 0.9460 0.9548 0.9564 0.9352 0.9360 0 1 0 6 0 7 0 8 1 2 1 3 1 9 2 3 3 4 3 5 4 10 4 11 4 12 5 13 5 14 5 15 -2629.976860652 -0.009723645 -2629.986584297844 -5.99279 5.63415 -0.35863 9.32543 -8.45696 0.86847 5.71097 -5.19493 0.51604 1.07199 2.72478