Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-5.0401,.6032,-.1527;1.9313,-.1468,.0365;.6742,-.7868,-.7695;1.7703,1.3755,-.4283;1.9742,-.4128,1.4855;3.2541,-.6998,-.7794;3.9429,-1.9332,-.3952;5.3749,-1.8793,-.9068;3.2168,-3.1811,-.8851;-.6337,-.4281,-.5711;-2.5221,.0353,.8595;-1.1796,-.2919,.6976;2.4829,2.4051,.2661;-1.417,-.252,-1.6997;-3.3125,.222,-.2805;-2.7544,.0655,-1.5439;-3.0868,.1741,2.2418;1.6565,2.9832,1.3915;-4.962,2.4071,.0126;3.9655,-1.9454,.6956;3.2813,-.5036,-1.771;5.8925,-.9959,-.5351;5.9307,-2.7601,-.5855;5.4056,-1.8574,-1.9992;3.7486,-4.0842,-.5832;3.1418,-3.1892,-1.9747;2.2069,-3.2394,-.4805;-.5608,-.4578,1.57;3.4392,2.0295,.6416;2.7056,3.1652,-.4836;-.984,-.3689,-2.684;-3.381,.1985,-2.4159;-3.4145,1.1958,2.4399;-3.9565,-.4664,2.3829;-2.3439,-.0836,2.9948;.7015,3.3572,1.023;1.4655,2.237,2.1609;2.1903,3.8162,1.8505;-4.4109,2.7057,.9026;-5.9856,2.768,.1021;-4.5055,2.8612,-.8644; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1177 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 919 ENuc 1818.3020540715 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.539e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.198 sec Total time needed 0.595 sec 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-5.0401,.6032,-.1527;1.9313,-.1468,.0365;.6742,-.7868,-.7695;1.7703,1.3755,-.4283;1.9742,-.4128,1.4855;3.2541,-.6998,-.7794;3.9429,-1.9332,-.3952;5.3749,-1.8793,-.9068;3.2168,-3.1811,-.8851;-.6337,-.4281,-.5711;-2.5221,.0353,.8595;-1.1796,-.2919,.6976;2.4829,2.4051,.266;-1.417,-.252,-1.6997;-3.3125,.222,-.2805;-2.7544,.0655,-1.5439;-3.0868,.1741,2.2418;1.6565,2.9832,1.3915;-4.962,2.4071,.0126;3.9655,-1.9454,.6956;3.2813,-.5036,-1.771;5.8925,-.9959,-.5351;5.9307,-2.7601,-.5855;5.4056,-1.8574,-1.9992;3.7486,-4.0842,-.5832;3.1418,-3.1892,-1.9747;2.2069,-3.2394,-.4805;-.5608,-.4578,1.57;3.4392,2.0295,.6416;2.7056,3.1652,-.4836;-.984,-.3689,-2.684;-3.381,.1985,-2.4159;-3.4145,1.1958,2.4399;-3.9565,-.4664,2.3829;-2.3439,-.0836,2.9948;.7015,3.3572,1.023;1.4655,2.237,2.1609;2.1903,3.8162,1.8505;-4.4109,2.7057,.9026;-5.9856,2.768,.1021;-4.5055,2.8612,-.8644; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-5.0401,.6032,-.1527;1.9313,-.1468,.0365;.6742,-.7868,-.7695;1.7703,1.3755,-.4283;1.9742,-.4128,1.4855;3.2541,-.6998,-.7794;3.9429,-1.9332,-.3952;5.3749,-1.8793,-.9068;3.2168,-3.1811,-.8851;-.6337,-.4281,-.5711;-2.5221,.0353,.8595;-1.1796,-.2919,.6976;2.4829,2.4051,.2661;-1.417,-.252,-1.6997;-3.3125,.222,-.2805;-2.7544,.0655,-1.5439;-3.0868,.1741,2.2418;1.6565,2.9832,1.3915;-4.962,2.4071,.0126;3.9655,-1.9454,.6956;3.2813,-.5036,-1.771;5.8925,-.9959,-.5351;5.9307,-2.7601,-.5855;5.4056,-1.8574,-1.9992;3.7486,-4.0842,-.5832;3.1418,-3.1892,-1.9747;2.2069,-3.2394,-.4805;-.5608,-.4578,1.57;3.4392,2.0295,.6416;2.7056,3.1652,-.4836;-.984,-.3689,-2.684;-3.381,.1985,-2.4159;-3.4145,1.1958,2.4399;-3.9565,-.4664,2.3829;-2.3439,-.0836,2.9948;.7015,3.3572,1.023;1.4655,2.237,2.1609;2.1903,3.8162,1.8505;-4.4109,2.7057,.9026;-5.9856,2.768,.1021;-4.5055,2.8612,-.8644; -1528.82991281 1818.30205407 -3347.13196688 -5712.17247606 2365.04050918 -3052.58967228 1523.75975947 2.00332740 81.000143442894 81.000143442894 162.000286885788 -113.001005965918 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 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 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 -2420.1113 -2102.6134 -524.4307 -524.1912 -522.1147 -392.7449 -281.6050 -281.3738 -280.8609 -280.2973 -280.1975 -280.1784 -279.8801 -279.6913 -279.6188 -279.5232 -279.4153 -279.3982 -279.3614 -218.6224 -183.8567 -162.9525 -162.8505 -162.6910 -133.6221 -133.5927 -133.5300 -32.9554 -31.6840 -29.5074 -28.0848 -26.9213 -24.8621 -24.3611 -24.2934 -23.8855 -23.1358 -22.0420 -21.9686 -21.1512 -20.4436 -19.5697 -19.5179 -19.1169 -18.3084 -17.5278 -17.1491 -16.3121 -16.1174 -15.7430 -15.5430 -15.1328 -15.0241 -14.6617 -14.5226 -14.4225 -14.2758 -14.1963 -13.9939 -13.9770 -13.7011 -13.6069 -13.3548 -13.1768 -13.0148 -12.9430 -12.7627 -12.5742 -12.3469 -12.0687 -12.0225 -11.8991 -11.7888 -11.2845 -11.0802 -10.7116 -10.6762 -9.8312 -9.2287 -8.7610 -8.5299 1.4567 1.6715 2.7496 3.1584 3.5030 3.6553 3.7432 3.8668 4.1430 4.2377 4.2961 4.5032 4.6424 4.7292 4.7787 4.9539 5.0138 5.0679 5.1316 5.2992 5.4826 5.5504 5.6544 5.7528 5.8058 6.0156 6.0884 6.2509 6.3409 6.4192 6.5943 6.7348 6.7524 6.9229 6.9906 7.2636 7.3085 7.4532 7.5731 7.7424 7.9489 8.0050 8.0129 8.2766 8.2845 8.4538 8.6214 8.7666 8.8774 8.9566 9.1744 9.3554 9.4945 9.5737 9.6081 9.9528 10.0222 10.1201 10.2188 10.4348 10.5145 10.7820 10.9669 11.0330 11.2002 11.6223 11.7754 11.8748 11.9262 11.9907 12.2228 12.3631 12.4940 12.6454 12.6707 12.7386 12.9312 13.0626 13.1596 13.2914 13.4274 13.5507 13.6666 13.7768 13.8484 14.0266 14.0905 14.1398 14.1660 14.3309 14.3739 14.4450 14.5410 14.6357 14.6727 14.7761 14.8706 15.0680 15.1013 15.2445 15.4284 15.5141 15.5374 15.6621 15.7637 15.9985 16.0358 16.1697 16.2195 16.4195 16.6231 16.6859 16.8013 17.1093 17.1819 17.3915 17.7836 17.8298 17.9944 17.9955 18.2813 18.5935 18.7498 18.8536 19.0700 19.2146 19.4357 19.6423 19.7083 19.9511 20.2118 20.3338 20.5399 20.7779 21.0884 21.2597 21.3607 21.4774 21.7006 21.8095 22.2439 22.3200 22.4892 22.5324 22.9136 23.0589 23.0855 23.4643 23.6041 23.7249 23.8334 23.9900 24.1021 24.3047 24.5463 24.6518 24.6769 24.9034 25.2234 25.6101 25.9929 26.1376 26.2819 26.3203 26.3626 26.6632 26.7830 26.8772 27.0736 27.1924 27.3269 27.4885 27.6297 27.6909 27.8628 28.0189 28.1656 28.2054 28.3938 28.4129 28.5824 28.7503 28.8455 28.9963 29.1074 29.2618 29.3985 29.5950 29.9518 29.9749 30.2963 30.4666 30.4944 30.7459 30.9391 30.9512 31.1459 31.3776 31.5262 31.7191 31.8944 32.1563 32.3133 32.3619 32.5561 32.6812 32.9318 32.9841 33.1925 33.3841 33.4995 33.6621 33.6974 34.0300 34.2137 34.3216 34.4183 34.6720 34.8617 35.2719 35.3829 35.5927 35.6385 35.9367 36.0490 36.2011 36.3030 36.5484 36.9210 37.0822 37.1381 37.3975 37.5247 37.7572 37.9472 38.0336 38.1480 38.3687 38.6987 38.7982 39.1002 39.3145 39.3640 39.4240 39.7446 39.9794 40.1747 40.3307 40.4005 40.5070 40.6745 40.7367 41.0226 41.1582 41.3283 41.4481 41.5854 41.7087 41.7174 41.8936 41.9488 42.1842 42.2520 42.3443 42.5180 42.6762 42.8374 42.9083 42.9852 43.1091 43.1860 43.5602 43.5850 43.7262 43.8063 43.9515 44.1240 44.4372 44.5323 44.6250 44.9614 45.1128 45.1766 45.3431 45.4669 45.5013 45.7336 45.7797 45.9345 46.1206 46.1713 46.5940 46.7467 46.8915 47.2465 47.3298 47.5999 47.8071 47.9422 48.0544 48.1752 48.4480 48.6599 48.7932 48.9550 49.1912 49.5915 49.6219 50.3328 50.6479 50.9151 51.3957 51.6561 51.9786 52.0818 52.3754 52.4835 52.9413 53.5366 53.9604 54.0143 54.2630 54.6549 54.9258 55.3926 55.5774 55.6798 56.1067 56.2461 56.4028 56.7456 57.1152 57.3539 57.6369 57.7507 58.1049 58.1323 58.3123 58.8424 58.9105 59.2250 59.5291 59.7813 59.9865 60.2559 60.4426 60.8638 61.0561 61.8260 62.1400 62.5315 62.5589 63.0644 63.3767 63.5330 63.6783 64.1229 64.2668 64.4594 64.6941 64.8182 64.9779 65.3109 65.8613 66.2493 66.4825 66.6067 67.0442 67.3082 67.8065 68.2193 68.9781 69.2635 69.3806 69.5822 69.7894 70.3372 70.5659 71.0747 71.1302 71.1810 71.3489 71.3585 71.5625 71.8299 72.1202 72.4978 72.6629 73.0154 73.1072 73.3823 73.4759 73.7811 74.1688 74.4238 74.6415 75.2698 75.5235 75.6136 76.1753 76.4540 76.6164 76.8614 77.0875 77.3213 77.6578 77.9395 78.2164 78.3348 78.5643 78.6626 78.9558 79.0277 79.1184 79.2481 79.4724 79.6524 79.8419 80.0287 80.1834 80.5184 80.6314 80.9349 81.0156 81.2718 81.4447 81.5997 81.8949 81.9190 81.9884 82.1450 82.3696 82.5671 82.7248 82.8551 82.9562 83.2122 83.4971 83.6239 83.7629 83.8915 84.0155 84.1858 84.2541 84.5772 84.6218 84.8199 84.9096 85.0314 85.2070 85.2940 85.5142 85.7631 86.0274 86.1573 86.2903 86.4969 86.5939 86.7022 86.7629 86.8300 87.1003 87.2886 87.3814 87.5451 87.9325 88.1237 88.2942 88.3903 88.6747 88.8202 88.9948 89.1476 89.3313 89.4956 89.6180 89.7605 89.8226 90.1176 90.2318 90.6124 90.6791 90.9001 90.9536 91.2562 91.3325 91.5476 91.6783 92.1742 92.4169 92.6665 92.7323 92.9538 93.1829 93.3882 93.5179 93.6314 93.9087 94.0864 94.1399 94.2772 94.5443 94.6526 94.8709 95.0253 95.3211 95.3781 95.4735 96.0573 96.3542 96.4609 96.7756 97.0205 97.1856 97.4329 97.4637 97.7603 97.8518 97.9568 98.1566 98.4682 98.5902 98.8237 98.9017 99.0095 99.1918 99.2638 99.3831 99.5280 99.8781 99.9668 100.0873 100.2638 100.4023 100.4971 100.7067 100.8674 101.0208 101.2535 101.5310 101.7069 102.1423 102.4515 102.4939 102.8216 103.1789 103.3214 103.8879 103.9916 104.0966 104.1659 104.3553 104.5758 104.8534 104.9622 105.1630 105.3518 105.6803 105.9564 106.2842 106.4153 106.9529 107.0363 107.3181 107.4294 107.5865 107.6680 107.7848 107.8250 107.9493 108.2376 108.5183 108.7734 108.9648 109.2420 109.5848 109.6299 109.9736 110.1443 110.1948 110.4095 110.4843 111.0181 111.3224 111.3767 111.4958 111.7129 111.8626 112.2121 112.3806 112.4980 112.5673 112.8032 113.1448 113.2068 113.3369 113.3561 113.5152 113.6627 113.7597 113.8561 114.0165 114.1276 114.2140 114.5495 114.5849 114.6060 114.7616 114.8926 115.1165 115.2772 115.4181 115.8011 115.9113 116.0944 116.3087 116.3323 116.5776 116.7219 116.9023 117.5011 117.7149 118.0517 118.4260 118.4393 118.5020 118.9051 119.0795 119.3692 119.5150 119.6066 119.7853 119.8279 120.0698 120.2600 120.8791 121.0810 121.2238 121.2429 121.3950 121.5364 122.0233 122.4658 122.5476 122.7561 122.9318 123.4883 124.3268 124.7135 125.0499 125.2402 125.4206 126.1933 126.2512 126.3933 126.8902 127.0702 127.1466 127.2383 127.6176 127.9511 128.2279 128.2892 128.4855 128.5706 129.3682 129.8778 130.3085 130.6249 131.2120 131.4838 131.8191 132.0138 132.0992 132.3606 132.7112 133.0454 133.1823 133.5185 134.0111 134.3838 134.4289 134.6827 134.7609 134.9899 135.2786 135.9620 135.9718 136.2578 136.4284 136.9643 137.1453 137.5541 138.1292 138.4137 139.4056 140.3202 140.7412 141.0222 141.3108 141.4281 141.7107 141.7839 141.8480 142.2882 142.5056 142.7788 142.7982 143.0442 143.2366 143.3837 143.4418 143.7856 144.0392 144.3195 144.3722 144.7703 145.2240 145.5053 145.7671 145.8599 146.0195 146.2333 146.9281 147.0845 147.2252 147.3461 147.4221 147.5605 147.6843 147.9551 148.0857 148.1302 148.2453 148.4307 148.5336 148.7212 148.8956 149.2827 149.6325 149.7790 149.7855 150.1766 150.4521 150.5608 150.9160 150.9766 151.7516 152.1583 152.3093 152.5821 153.0298 153.6795 153.7546 153.9884 154.1969 154.3125 154.5286 154.6362 154.7435 155.2530 155.5473 155.6710 155.9124 156.4132 156.6877 156.8639 156.9774 157.3102 157.4551 157.7181 158.0887 158.2748 158.8272 159.4299 160.3335 160.8809 162.5390 163.0114 164.5639 164.8371 165.6216 167.5646 168.9752 169.4923 170.3890 172.4426 175.5009 177.2296 177.7848 178.8276 179.8597 180.7419 181.9824 183.9089 184.5506 186.4239 187.2141 188.3370 188.3804 189.4294 191.3309 191.7538 192.1563 192.6634 193.3170 194.1671 194.6396 199.4933 200.7223 201.4203 201.6141 204.3802 226.9608 230.1527 238.3257 250.3164 257.1691 263.3840 471.6381 548.7236 613.2317 629.8050 631.9036 632.5552 634.4880 636.9355 637.0677 639.1848 645.5513 646.6002 648.0012 648.2109 654.0688 896.5245 1196.6765 1204.8287 1208.8118 -0.0000000 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 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.098522 0.805591 -0.344208 -0.336887 -0.531415 -0.259082 0.070602 -0.247714 -0.234698 0.260111 0.049905 -0.161386 0.037693 -0.216522 -0.064813 -0.066764 -0.214175 -0.244014 -0.275360 0.072969 0.115989 0.096931 0.080305 0.070935 0.079901 0.069046 0.094036 0.131763 0.078913 0.089602 0.115254 0.112147 0.087169 0.105345 0.085600 0.083139 0.096824 0.082431 0.099391 0.114820 0.109149 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 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 16.0985 14.1944 8.3442 8.3369 8.5314 7.2591 5.9294 6.2477 6.2347 5.7399 5.9501 6.1614 5.9623 6.2165 6.0648 6.0668 6.2142 6.2440 6.2754 0.9270 0.8840 0.9031 0.9197 0.9291 0.9201 0.9310 0.9060 0.8682 0.9211 0.9104 0.8847 0.8879 0.9128 0.8947 0.9144 0.9169 0.9032 0.9176 0.9006 0.8852 0.8909 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0985 0.8056 -0.3442 -0.3369 -0.5314 -0.2591 0.0706 -0.2477 -0.2347 0.2601 0.0499 -0.1614 0.0377 -0.2165 -0.0648 -0.0668 -0.2142 -0.2440 -0.2754 0.0730 0.1160 0.0969 0.0803 0.0709 0.0799 0.0690 0.0940 0.1318 0.0789 0.0896 0.1153 0.1121 0.0872 0.1053 0.0856 0.0831 0.0968 0.0824 0.0994 0.1148 0.1091 2.2366 5.5937 2.1092 2.0867 2.0673 3.1131 3.9321 3.9257 3.9199 3.8264 3.6787 3.9123 3.9087 4.0891 3.8904 3.9601 3.9209 3.9174 3.9899 1.0216 1.0499 1.0107 1.0088 1.0059 1.0107 1.0105 1.0181 1.0349 1.0040 0.9910 1.0146 1.0181 0.9956 1.0035 1.0101 1.0048 1.0192 1.0123 0.9971 1.0027 0.9988 2.2366 5.5937 2.1092 2.0867 2.0673 3.1131 3.9321 3.9257 3.9199 3.8264 3.6787 3.9123 3.9087 4.0891 3.8904 3.9601 3.9209 3.9174 3.9899 1.0216 1.0499 1.0107 1.0088 1.0059 1.0107 1.0105 1.0181 1.0349 1.0040 0.9910 1.0146 1.0181 0.9956 1.0035 1.0101 1.0048 1.0192 1.0123 0.9971 1.0027 0.9988 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0245 1.0428 1.0845 1.1547 1.9636 1.1952 0.8968 0.8890 0.9001 0.9775 0.9616 0.9791 0.9997 0.9975 0.9936 0.9797 0.9941 0.9758 0.9872 1.4186 1.4249 1.3813 1.3271 0.9426 0.9344 0.9699 0.9893 0.9822 1.4531 0.9773 1.4083 0.9711 0.9813 0.9863 0.9990 0.9872 0.9830 0.9866 0.9778 0.9731 0.9786 0 14 0 18 1 2 1 3 1 4 1 5 2 9 3 12 5 6 5 20 6 7 6 8 6 19 7 21 7 22 7 23 8 24 8 25 8 26 9 11 9 13 10 11 10 14 10 16 11 27 12 17 12 28 12 29 13 15 13 30 14 15 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.018822918 -1528.848735727131 12.73711 -11.75002 0.98708 3.17195 -2.41967 0.75228 3.34737 -4.04385 -0.69648 1.42314 3.61734