Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H 1 2 3 3 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:2.5689,-1.1258,-.4261;1.4243,.1611,.0758;2.0709,1.1011,-1.3523;.7429,-1.0437,1.2323;-.0917,-.0504,-.951;-1.3653,.0149,-.3309;-1.9456,-1.1366,.1894;-3.209,-1.0804,.7538;-3.9099,.1168,.7954;-3.3376,1.2648,.2698;-2.0667,1.2165,-.281;2.2346,-2.0553,-.2076;2.8712,-1.0324,-1.3867;-.0111,.5918,-1.7312;-1.41,-2.0729,.1347;-3.6532,-1.9811,1.1565;-4.8987,.1529,1.2323;-3.8747,2.2036,.2977;-1.6156,2.1189,-.6776; 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 636 RIJ-COSX (HFX calculated with COS-X)) on IntName C6F2H8N2Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 110 Dim 899 ENuc 1005.4490554937 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 5.931e-06 Time for diagonalization 0.245 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.435 sec 7 34 9 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:2.5689,-1.1258,-.4261;1.4243,.1611,.0758;2.0709,1.1011,-1.3523;.7429,-1.0437,1.2323;-.0917,-.0504,-.951;-1.3653,.0149,-.3309;-1.9456,-1.1366,.1894;-3.209,-1.0804,.7538;-3.9099,.1168,.7954;-3.3376,1.2648,.2698;-2.0667,1.2165,-.281;2.2346,-2.0553,-.2076;2.8712,-1.0324,-1.3867;-.0111,.5918,-1.7312;-1.41,-2.0729,.1347;-3.6532,-1.9811,1.1565;-4.8987,.1529,1.2323;-3.8747,2.2036,.2977;-1.6156,2.1189,-.6776; 0 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 8 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:2.5689,-1.1258,-.4261;1.4243,.1611,.0758;2.0709,1.1011,-1.3523;.7429,-1.0437,1.2323;-.0917,-.0504,-.951;-1.3653,.0149,-.3309;-1.9456,-1.1366,.1894;-3.209,-1.0804,.7538;-3.9099,.1168,.7954;-3.3376,1.2648,.2698;-2.0667,1.2165,-.281;2.2346,-2.0553,-.2076;2.8712,-1.0324,-1.3867;-.0111,.5918,-1.7312;-1.41,-2.0729,.1347;-3.6532,-1.9811,1.1565;-4.8987,.1529,1.2323;-3.8747,2.2036,.2977;-1.6156,2.1189,-.6776; -2942.12631676 1005.44905549 -3947.57537225 -6085.39655342 2137.82118117 -5881.33218240 2939.20586564 2.00099362 54.999921168162 54.999921168162 109.999842336324 -47.515681066915 -2.329084253599 -49.844765320515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12471.8726 -1626.9912 -1457.6239 -1457.5707 -1457.5445 -697.5920 -697.4715 -411.4866 -411.3462 -296.0016 -294.9582 -294.9209 -294.8759 -294.8409 -294.8044 -234.8019 -175.3280 -175.2186 -175.1078 -70.1444 -70.0157 -69.8908 -69.8184 -69.7666 -38.1728 -37.8457 -30.9020 -29.6395 -28.2007 -25.2013 -24.8814 -22.8705 -20.7180 -20.1995 -18.1742 -17.7875 -17.1843 -16.7586 -16.3140 -16.1778 -15.4567 -15.1360 -14.5786 -14.3796 -14.2483 -13.9674 -13.8622 -12.9087 -12.5978 -12.3809 -11.9490 -10.7495 -10.3568 -8.6776 -8.2376 1.1190 1.5003 1.8045 1.9757 2.2538 2.4714 2.8863 2.9925 3.2321 3.2643 3.5648 3.8980 4.3963 4.6918 4.8362 5.1670 5.5385 5.6155 5.8776 6.1011 6.1218 6.4808 6.6331 6.7020 7.1677 7.6221 7.6646 8.1242 8.1695 8.2401 8.6158 8.9711 9.0354 9.2246 9.4345 9.4799 9.7728 9.9088 10.0632 10.2715 10.4656 10.8688 11.0790 11.3396 11.4529 11.5497 11.7409 11.8302 12.0057 12.2342 12.4196 12.5910 12.9323 13.2877 13.6593 13.8145 14.1569 14.2472 14.4284 14.5849 14.9566 15.1249 15.3776 15.6854 15.8636 16.0748 16.3979 16.4711 16.7289 17.0231 17.2657 17.3457 17.8298 18.4394 18.6768 18.8723 19.0556 19.5519 19.6086 19.9858 20.3069 20.4544 20.6484 21.0674 21.3409 21.8511 21.9882 22.2434 22.3724 22.4395 22.5923 22.8434 23.1566 23.3840 23.5034 23.8511 23.9191 24.1055 24.6115 24.6934 24.7391 25.1678 25.4026 25.6708 25.7678 26.3001 26.5134 26.6847 27.0180 27.3538 27.4220 27.6738 27.7185 27.9085 28.0004 28.4312 28.5532 28.8734 29.2616 29.3941 29.7372 29.8500 30.0387 30.2265 30.6341 30.8610 30.9729 31.0839 31.6375 31.8310 32.1123 32.2398 32.7791 33.0718 33.2835 33.5978 33.7457 33.9914 34.1950 34.2589 34.7123 34.8628 35.0958 35.5729 35.8643 36.2695 36.5156 36.7184 36.9662 37.1177 37.4262 37.7172 38.0384 38.3030 38.9174 39.1274 39.6868 40.0584 40.6409 40.7041 41.1468 41.6774 42.1656 42.4602 43.0547 43.6625 43.7427 44.0575 44.5141 44.6485 44.8753 45.0345 45.8233 46.0448 46.1186 46.5057 46.8507 47.0083 47.4109 47.5334 47.7485 47.9061 48.5126 49.3640 49.5311 49.9039 50.0974 50.5494 50.8718 51.1736 51.6962 51.7533 51.9165 52.3247 52.4240 52.6063 52.7543 53.0757 53.2180 53.5555 53.9310 54.0145 54.0892 54.2628 54.6854 54.8549 54.9426 55.2828 55.7069 55.9120 56.3733 56.5377 57.1351 57.3491 57.4539 57.9380 58.0776 58.5146 58.6535 59.0775 59.5849 59.6241 59.9487 60.4169 60.6733 61.0688 61.3151 61.5742 61.8568 62.0787 62.1985 62.3641 62.6083 62.9316 63.2390 63.5152 63.7320 64.0560 64.0941 64.3611 64.6413 65.0784 65.3015 65.4532 65.8316 66.0488 66.3421 66.5459 66.7181 67.1517 67.2250 67.5152 67.6837 67.8389 68.0822 68.2729 68.5414 69.0252 69.7065 69.9202 70.2019 70.3900 70.6151 70.8794 70.9687 71.1509 71.3462 71.4361 71.8165 72.1670 72.1886 72.3844 72.6759 72.9669 73.3188 73.4888 74.0801 74.2704 74.4898 74.5951 75.0029 75.1017 75.4523 75.6213 75.9645 76.1700 76.3715 76.4993 76.5809 76.7413 77.2324 77.5645 77.9747 78.3293 78.3863 78.6967 78.8707 78.8958 79.5065 79.6845 79.9270 80.1750 80.5723 80.8820 81.1296 81.4216 81.4998 81.8134 82.0257 82.3352 82.8163 83.0310 83.2504 83.6207 84.0996 84.8290 85.3705 85.6778 86.1655 86.5265 86.7839 86.9383 87.1966 87.6053 88.0895 88.6275 89.2114 89.6189 90.0167 90.2247 90.7955 91.2664 91.4155 91.6107 92.1466 92.3768 92.9032 92.9732 93.5469 94.1774 94.4384 94.9757 95.4676 96.3912 96.5203 96.9580 97.7062 97.8383 98.2455 98.5695 98.8217 99.2769 99.7101 100.0666 100.1572 100.3802 100.8072 101.3893 101.7967 102.3267 102.6102 102.7121 103.6492 103.8469 104.4006 104.5432 105.3349 105.8100 106.1205 106.8218 106.8890 108.2435 108.6664 108.8751 109.9631 110.1934 110.6300 111.2295 111.9816 112.2640 112.4117 113.4395 114.3765 114.4171 115.5849 116.2665 116.8842 117.0480 117.6159 117.9217 118.2511 118.7947 119.2882 120.1559 120.5254 121.1472 121.3688 121.8586 122.2864 122.7672 123.1474 123.6184 123.8584 124.2455 125.4844 125.6928 125.9446 126.4655 127.4290 127.7118 128.9780 129.5258 130.0220 130.3071 130.4315 130.6449 131.5165 132.1343 132.4326 133.5679 133.7414 134.2020 135.2320 135.5481 137.3069 138.0027 139.1816 139.4349 140.0091 140.5338 141.2547 142.1873 142.7396 142.9893 143.1818 143.3235 143.8272 144.3664 144.6020 145.3445 145.5065 146.4580 147.3571 147.4003 147.8383 147.9226 148.7707 148.9177 149.2533 149.6932 150.1373 150.6076 150.7588 151.3124 151.6862 152.1245 152.5570 152.8108 153.1821 154.1731 155.0479 155.3519 155.7000 156.0319 156.2161 156.5633 156.7396 157.5954 157.9888 158.9324 159.0097 159.4185 160.1734 160.4817 160.6982 161.3494 161.3854 162.0716 162.7329 163.1425 163.8386 164.0711 164.5993 165.1897 165.2297 165.5253 165.9720 166.1365 166.3469 166.5214 166.7257 166.9286 167.7712 168.1869 168.4520 168.8013 168.9595 169.0562 169.6679 169.9955 170.3990 170.6769 170.8314 171.1182 171.9316 172.0358 172.6572 172.7587 172.8874 172.9274 173.5990 173.8146 174.6637 175.3091 175.3554 175.9060 176.5286 176.6915 176.9322 177.1826 177.6608 177.7244 177.8982 178.6537 178.7667 179.0951 179.3494 179.5547 179.9637 180.3848 181.0581 181.4828 182.2863 182.7348 182.9756 183.3225 183.6806 184.4120 184.4446 184.9405 185.3622 185.6096 186.1966 186.4933 186.6142 187.3330 187.7208 187.9514 188.0467 188.3116 188.6126 188.9417 189.0293 189.6352 189.7249 190.3028 190.7147 191.1544 191.3949 191.5798 191.8457 192.8605 193.2389 195.3247 195.6588 195.6967 196.1345 196.2602 196.4562 196.7929 196.9047 197.2946 198.1874 198.6784 198.8223 199.2493 199.7579 200.2446 200.3042 201.1392 201.7804 202.3047 203.5549 204.2999 204.5255 204.7908 205.0153 205.1315 205.8823 206.2399 206.4582 207.2656 207.4649 207.7695 208.5639 208.9611 209.1204 209.3599 209.8065 210.1425 210.5369 210.6476 211.0952 211.5213 211.7463 211.9948 212.2893 213.2737 213.4796 214.1449 214.7632 215.4169 216.1662 216.5198 217.2873 217.3347 217.7164 218.5922 219.2157 219.5490 219.9601 220.8816 221.2246 221.3984 221.9026 222.0663 222.3994 222.7710 223.0913 223.6460 223.9382 224.8235 225.0544 225.8221 226.2844 226.6257 226.9743 227.3022 227.4308 228.0052 228.1868 228.4603 228.6273 229.3778 229.5152 230.1421 230.4642 231.0196 231.6006 232.1201 232.4179 233.0009 233.3767 233.6924 233.8056 233.9875 234.1086 234.1647 234.4920 234.6451 235.1619 235.5084 235.6881 235.8187 236.1520 236.7259 237.2129 237.9949 238.5001 238.6723 239.2466 239.5638 240.0912 240.4697 241.3794 241.8842 242.0930 242.2557 242.6903 242.9285 243.7731 244.0909 244.7303 245.2355 245.3086 245.7330 246.5427 246.8048 247.9383 248.3992 249.5239 250.2571 250.5722 251.2103 251.8754 253.8755 254.1682 254.2107 254.5515 254.8297 255.7546 257.2711 258.4603 260.0123 261.8770 262.4185 262.8348 263.5176 264.5017 266.4180 266.7402 267.4068 268.2505 269.4349 270.7393 271.2372 271.2940 271.6466 272.2915 272.5112 273.3427 274.3633 274.6989 275.1626 276.0772 276.2840 276.6729 277.1184 278.2418 279.6815 280.2386 282.5109 283.4186 284.0631 284.9775 288.6412 289.2451 289.7745 291.0793 292.0838 293.6546 296.2502 300.6907 301.9206 303.0305 305.3762 306.9586 311.0828 313.9030 314.6780 320.0540 320.1784 320.2449 320.3641 320.4094 320.4976 320.5167 320.5613 320.6245 320.6851 320.7761 320.8303 321.1756 321.3670 322.6133 323.1296 323.5461 323.8765 324.7319 325.5450 325.9813 326.5180 327.0094 328.9734 329.8650 331.2177 337.1626 351.3196 354.8350 359.6516 367.5984 375.4430 377.5411 385.5742 398.7756 408.6784 408.9312 409.3842 409.6966 410.5945 410.9084 411.5156 411.9936 412.6818 413.2171 414.3043 416.0937 416.5779 417.2507 419.8429 420.3988 431.2955 435.5948 444.4207 445.5323 445.9851 447.0503 451.6696 451.9722 453.9252 454.9501 462.0178 463.9599 701.8501 774.2141 789.6799 792.9094 802.5909 806.2674 814.9912 850.4753 851.7207 852.2132 852.5116 853.8446 857.0303 857.3173 1052.0723 1053.6125 1495.4956 1497.9979 2249.1749 4037.2774 4052.2895 4055.4249 4064.1569 4067.8806 4077.2922 5413.2675 5414.4892 7633.3426 7809.6687 7812.8081 43727.8164 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H -0.531614 1.350996 -0.559600 -0.534533 -0.516181 0.216081 -0.053094 -0.104481 -0.103006 -0.106567 -0.111106 0.199214 0.199305 0.187161 0.094965 0.093900 0.093050 0.093238 0.092270 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H 0.377952 0.712389 -0.238643 -0.193860 0.297963 -0.300614 0.074734 0.069594 0.064622 0.064469 0.062297 -0.234968 -0.236078 -0.229131 -0.055231 -0.058144 -0.060265 -0.059031 -0.058056 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H 7.5316 32.6490 9.5596 9.5345 7.5162 5.7839 6.0531 6.1045 6.1030 6.1066 6.1111 0.8008 0.8007 0.8128 0.9050 0.9061 0.9070 0.9068 0.9077 7.0000 34.0000 9.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5316 1.3510 -0.5596 -0.5345 -0.5162 0.2161 -0.0531 -0.1045 -0.1030 -0.1066 -0.1111 0.1992 0.1993 0.1872 0.0950 0.0939 0.0930 0.0932 0.0923 3.0143 3.4398 0.6582 0.6903 2.9245 3.5994 3.7467 3.8269 3.8277 3.8365 3.7680 1.0245 1.0253 1.0262 1.0005 0.9871 0.9875 0.9868 0.9870 3.0143 3.4398 0.6582 0.6903 2.9245 3.5994 3.7467 3.8269 3.8277 3.8365 3.7680 1.0245 1.0253 1.0262 1.0005 0.9871 0.9875 0.9868 0.9870 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0636 0.9634 0.9638 0.6112 0.6477 1.0025 0.9052 0.9609 1.3032 1.3122 1.3592 0.9748 1.3551 0.9823 1.3694 0.9810 1.3685 0.9788 0.9788 0 1 0 11 0 12 1 2 1 3 1 4 4 5 4 13 5 6 5 10 6 7 6 14 7 8 7 15 8 9 8 16 9 10 9 17 10 18 -2943.395253420 -0.015385424 -2943.410638844051 -26.96276 26.43938 -0.52338 -3.66296 3.47495 -0.18802 -1.78486 1.45256 -0.33231 0.64785 1.64670