Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F O O N C C C C 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 1 2 2 3 3 4 5 5 5 5 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 6 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.5667,-.0951,-.1735;-.7446,-2.2997,-.4983;-5.1508,-.9689,-1.3296;.0972,2.873,1.5233;-1.9689,.4304,-.1457;1.3542,2.4448,1.8637;-.4041,2.1404,.377;.8105,1.3485,-.1107;-1.4951,1.222,.9177;1.7792,1.6048,.9991;-.9257,3.1379,-.6369;3.0823,.9882,1.0832;4.0645,1.1182,2.0409;-2.8196,-.615,.2769;-2.9451,-1.5937,-.8508;5.2026,.3291,1.7258;3.9782,1.9649,3.2672;5.0759,-.373,.5659;-1.8736,-2.4002,-1.2143;-4.0886,-1.7315,-1.6231;-1.9149,-3.3009,-2.2569;-4.1907,-2.6197,-2.6771;-3.0906,-3.4034,-2.9873;1.2023,1.7197,-1.0619;.6001,.2853,-.2406;-2.3033,1.8202,1.3593;-1.0791,.5885,1.7137;-1.2799,2.6283,-1.5322;-1.7544,3.7207,-.2321;-.1345,3.8243,-.9402;-3.7983,-.2283,.5752;-2.4029,-1.1172,1.1577;6.0848,.291,2.3496;3.8784,3.023,3.0227;3.116,1.7008,3.8802;4.8736,1.8442,3.8746;5.7942,-1.0397,.1132;-1.0511,-3.9077,-2.4926;-5.1098,-2.6932,-3.2425;-3.1484,-4.1033,-3.8095; 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 1316 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 962 ENuc 2048.2184662301 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 1.088e-05 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.603 sec 16 9 9 8 8 7 6 6 6 6 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 1 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.5667,-.0951,-.1735;-.7446,-2.2997,-.4983;-5.1508,-.9689,-1.3296;.0972,2.873,1.5233;-1.9689,.4304,-.1457;1.3542,2.4448,1.8637;-.4041,2.1404,.377;.8105,1.3485,-.1107;-1.4951,1.222,.9177;1.7792,1.6048,.9991;-.9257,3.1379,-.6369;3.0823,.9882,1.0832;4.0645,1.1182,2.0409;-2.8196,-.615,.2769;-2.9451,-1.5937,-.8508;5.2026,.3291,1.7258;3.9782,1.9649,3.2672;5.0759,-.373,.5659;-1.8736,-2.4002,-1.2143;-4.0886,-1.7315,-1.6231;-1.9149,-3.3009,-2.2569;-4.1907,-2.6197,-2.6771;-3.0906,-3.4034,-2.9873;1.2023,1.7197,-1.0619;.6001,.2853,-.2406;-2.3033,1.8202,1.3593;-1.0791,.5885,1.7137;-1.2799,2.6283,-1.5322;-1.7544,3.7207,-.2321;-.1345,3.8243,-.9402;-3.7983,-.2283,.5752;-2.4029,-1.1172,1.1577;6.0848,.291,2.3496;3.8784,3.023,3.0227;3.116,1.7008,3.8802;4.8736,1.8442,3.8746;5.7942,-1.0397,.1132;-1.0511,-3.9077,-2.4926;-5.1098,-2.6932,-3.2425;-3.1484,-4.1033,-3.8095; 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 cpcm smd true smdsolvent "WATER" 320.24920639999976 AuxInfo=1/0/N:17,11,23,21,22,16,18,8,14,9,13,15,19,20,10,12,7,2,3,6,5,4,1/E:(4,5)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:40nSFFOON2CCCC3CC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s5s7;s6s8;s7;s1s10;s12;s5;s14;s13;s13;s1s16;s2s15;s3s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s11;s11;s14;s14;s16;s17;s17;s17;s18;s21;s22;s23;/rC:3.5667,-.0951,-.1735;-.7446,-2.2997,-.4983;-5.1508,-.9689,-1.3296;.0972,2.873,1.5233;-1.9689,.4304,-.1457;1.3542,2.4448,1.8637;-.4041,2.1404,.377;.8105,1.3485,-.1107;-1.4951,1.222,.9177;1.7792,1.6048,.9991;-.9257,3.1379,-.6369;3.0823,.9882,1.0832;4.0645,1.1182,2.0409;-2.8196,-.615,.2769;-2.9451,-1.5937,-.8508;5.2026,.3291,1.7258;3.9782,1.9649,3.2672;5.0759,-.373,.5659;-1.8736,-2.4002,-1.2143;-4.0886,-1.7315,-1.6231;-1.9149,-3.3009,-2.2569;-4.1907,-2.6197,-2.6771;-3.0906,-3.4034,-2.9873;1.2023,1.7197,-1.0619;.6001,.2853,-.2406;-2.3033,1.8202,1.3593;-1.0791,.5885,1.7137;-1.2799,2.6283,-1.5322;-1.7544,3.7207,-.2321;-.1345,3.8243,-.9402;-3.7983,-.2283,.5752;-2.4029,-1.1172,1.1577;6.0848,.291,2.3496;3.8784,3.023,3.0227;3.116,1.7008,3.8802;4.8736,1.8442,3.8746;5.7942,-1.0397,.1132;-1.0511,-3.9077,-2.4926;-5.1098,-2.6932,-3.2425;-3.1484,-4.1033,-3.8095; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2303 GEPOL Volume 2293.7515 GEPOL Surface-area 1280.0827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.18498294 2048.21846623 -3509.40344917 -6074.76646063 2565.36301146 -0.02805632 -2917.33067079 1456.14568785 2.00346071 88.000094398519 88.000094398519 176.000188797037 -118.602310937272 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2421.2926 -675.0165 -675.0030 -524.5553 -523.7692 -393.8069 -282.3402 -282.3151 -281.4638 -281.1584 -281.1018 -280.8304 -280.6444 -280.4522 -280.2908 -280.1891 -280.1447 -279.8882 -279.8877 -279.8859 -279.7174 -279.3326 -279.2365 -219.8004 -164.1001 -163.9846 -163.9493 -36.9234 -36.9066 -33.4973 -31.8184 -27.7818 -27.1908 -26.7676 -25.5473 -24.6143 -24.1417 -23.8080 -23.1582 -22.5689 -22.2170 -21.5015 -21.1579 -20.2897 -19.9061 -19.6163 -19.0256 -18.3430 -18.1746 -17.5645 -17.1622 -16.6695 -16.3962 -16.2542 -16.2260 -16.1559 -15.9506 -15.8175 -15.6892 -15.6113 -14.9559 -14.9107 -14.4583 -14.3210 -14.1217 -13.8229 -13.7959 -13.4494 -13.4088 -13.1777 -12.9984 -12.9719 -12.8493 -12.7721 -12.7517 -12.6519 -12.3911 -12.0940 -11.8825 -11.8224 -11.6135 -10.6946 -10.0688 -9.9840 -9.4721 -9.2521 -9.1952 -8.1687 0.6046 1.3458 1.8363 2.7431 2.7848 3.1866 3.6843 3.9349 4.0161 4.1966 4.3431 4.4036 4.5432 4.6942 4.8521 4.9559 5.1555 5.2162 5.3967 5.4907 5.6169 5.7142 5.7729 5.7955 5.9679 6.0475 6.0705 6.2581 6.4534 6.4987 6.6231 6.7186 6.9393 7.1202 7.4130 7.5610 7.6115 7.7146 7.7353 7.7771 7.9907 8.1799 8.3692 8.4861 8.5494 8.6792 8.8368 8.8426 9.0858 9.1879 9.2387 9.4198 9.5433 9.5736 9.6965 9.9995 10.0319 10.1672 10.3829 10.6315 10.8120 10.9958 11.0497 11.2063 11.2452 11.3546 11.3827 11.4915 11.5831 11.7798 11.8105 11.8640 12.0223 12.1615 12.2261 12.4741 12.4847 12.5342 12.7129 12.8838 12.9199 13.0593 13.1798 13.2429 13.3820 13.5341 13.6258 13.8099 13.8514 14.0322 14.0629 14.2049 14.2608 14.2748 14.4078 14.6446 14.7004 14.7712 14.9949 15.0240 15.0520 15.1922 15.3007 15.4012 15.4665 15.7222 15.7454 15.7601 15.9036 15.9995 16.1102 16.2579 16.3849 16.5506 16.7183 16.7565 16.8399 17.1446 17.3485 17.3881 17.5647 17.7898 17.9223 18.0393 18.1127 18.3201 18.5089 18.7739 18.8711 19.1026 19.3157 19.4805 19.8506 19.9967 20.2206 20.2715 20.3847 20.4605 20.5875 20.7369 20.9185 20.9926 21.3820 21.4102 21.4771 21.6779 21.8619 22.0864 22.2105 22.2389 22.4357 22.9053 22.9641 23.4151 23.4863 23.7070 23.8411 24.2149 24.3690 24.5346 24.7185 24.8389 24.9775 25.0005 25.1932 25.3696 25.4953 25.5927 25.7995 25.8900 25.9829 26.1690 26.4711 26.6734 26.7305 26.8800 27.1383 27.1797 27.3696 27.4710 27.6302 27.8798 27.9824 28.1744 28.3003 28.5658 28.6587 28.7708 28.9057 29.0411 29.1545 29.2472 29.3956 29.6330 29.7247 29.9284 30.1588 30.3327 30.3893 30.5409 30.7335 30.7994 30.9518 31.0603 31.3451 31.4632 31.5608 31.6939 31.9317 32.0062 32.2044 32.4126 32.5514 32.9271 33.1095 33.2323 33.5859 33.5938 33.7339 33.9368 34.0196 34.1448 34.2322 34.3594 34.5692 34.8693 35.0201 35.0745 35.3113 35.5272 35.7021 35.8630 36.0623 36.1282 36.1826 36.3043 36.4380 36.8573 36.9598 37.1410 37.4307 37.5554 37.6723 37.7151 38.1114 38.2979 38.3746 38.4492 38.7213 38.8619 38.9710 39.1451 39.2602 39.5627 39.6811 39.8917 40.0188 40.3285 40.4903 40.5692 40.8146 40.9690 41.2019 41.2632 41.3140 41.5242 41.5706 41.7484 42.0307 42.0687 42.2498 42.3976 42.4640 42.6789 42.8214 43.0673 43.1666 43.1956 43.2975 43.4315 43.7404 44.0009 44.1334 44.4040 44.5258 44.7458 44.8375 44.9615 45.1012 45.1839 45.3338 45.4865 45.5924 45.9187 46.0077 46.3131 46.4140 46.7029 46.8116 47.0187 47.0821 47.2180 47.2532 47.5574 47.7633 48.2136 48.4572 48.6047 48.7203 49.2888 49.3677 49.5648 49.7601 50.0560 50.5797 50.8461 50.9476 51.2086 51.2946 51.5829 52.1132 52.1997 52.3340 52.3984 52.5998 52.6896 53.3691 53.7007 53.9672 54.2557 54.4729 54.6816 55.1582 55.6681 55.8333 55.8598 56.1900 56.4244 56.6627 56.7368 56.9436 57.2612 57.4012 57.5901 57.7030 57.7176 58.2535 58.5524 58.9649 59.0600 59.4004 59.5900 59.7671 60.0106 60.1824 60.4348 60.6585 60.9168 61.3022 61.3787 61.7178 61.8644 62.4739 62.6226 62.8881 63.0570 63.3152 63.8243 64.0209 64.1237 64.5782 64.7279 64.8518 65.1271 65.5732 65.6190 65.9232 66.3661 66.4874 66.8206 66.9248 67.4610 67.7004 68.0686 68.1095 68.7118 68.9848 69.3564 69.9076 70.2603 70.3918 70.7812 70.9280 71.0560 71.2869 71.5726 71.8539 72.2276 72.4267 72.5990 72.8069 73.1295 73.3088 73.4851 73.8442 73.9247 74.2831 74.3488 75.0053 75.1169 75.2043 75.9017 76.0085 76.1210 76.3724 76.4969 76.6652 76.8137 77.0055 77.1517 77.2448 77.6250 78.0019 78.2321 78.3325 78.6891 78.8424 79.0726 79.0924 79.2340 79.3984 79.4904 79.5577 79.7525 79.9660 80.0142 80.0222 80.1572 80.3943 80.6610 80.7302 80.8945 81.0372 81.2593 81.5382 81.6867 81.7384 82.0465 82.3387 82.5045 82.6362 82.7861 82.9501 83.1486 83.2919 83.5016 83.6694 83.7909 84.0064 84.1916 84.3970 84.4746 84.6802 84.8415 84.8840 85.0616 85.2834 85.3405 85.5137 85.6380 85.7901 85.8794 86.1065 86.2134 86.4014 86.4495 86.8210 86.9272 87.1564 87.2702 87.4210 87.7517 87.8604 87.9529 88.0981 88.1773 88.3912 88.4584 88.5188 88.7037 88.8340 88.9657 89.1365 89.2365 89.4148 89.5816 89.6013 89.8554 90.0849 90.1897 90.4153 90.4791 90.7451 90.8023 91.0539 91.1462 91.2430 91.5070 92.0283 92.2106 92.3462 92.4379 92.4690 92.8484 93.1132 93.2832 93.5300 93.6345 93.7766 93.8929 94.0256 94.1941 94.4467 94.6047 94.6783 94.7572 94.8399 95.2187 95.3582 95.5717 95.7053 95.9402 96.1159 96.2998 96.3924 96.5784 96.7530 96.8287 97.0003 97.0660 97.2447 97.4243 97.5179 97.6501 97.8404 98.1447 98.3919 98.4163 98.5670 98.9112 99.0291 99.2273 99.3676 99.5077 99.6284 100.0533 100.0794 100.3789 100.5090 100.5738 100.8522 100.8835 101.1421 101.4851 101.5410 101.7481 101.8333 102.0713 102.2185 102.4627 102.7500 102.9797 103.1333 103.2697 103.3982 103.6566 103.9919 104.2485 104.2573 104.3688 104.6748 104.9089 105.1259 105.4168 105.4963 105.5566 105.7054 105.8390 106.0777 106.1892 106.3601 106.5439 106.8693 107.0361 107.3298 107.5800 107.8262 108.0164 108.3340 108.7204 108.8215 108.9963 109.0836 109.2771 109.4110 109.5622 109.7048 109.8735 110.1228 110.4085 110.6970 110.8625 111.1848 111.5786 111.6434 111.7803 111.7998 112.0571 112.2579 112.7398 112.7458 113.1447 113.2112 113.4569 113.6103 113.7597 113.8750 114.1285 114.3934 114.7226 114.8281 115.0468 115.3257 115.4042 115.5594 115.6235 115.6793 115.8454 116.0560 116.3180 116.5908 116.6641 116.7688 117.0885 117.3123 117.4879 117.5237 117.5956 117.8250 117.9433 118.1129 118.1785 118.3192 118.3430 118.4376 118.7489 118.9583 119.3149 119.4425 119.7707 119.9175 120.1917 120.5721 120.8232 121.0234 121.1666 121.3845 121.5103 122.0605 122.3044 122.7421 122.8326 123.2356 123.5317 123.5940 123.9942 124.1658 124.5830 125.0414 125.2621 125.4101 125.5244 126.1291 126.4665 126.6921 126.8356 127.2796 127.7694 127.8064 128.1979 128.7739 129.0856 129.3649 129.5176 129.7823 130.0263 130.1322 130.3112 130.5572 130.8057 131.1486 131.4299 131.6504 131.7974 132.2128 132.6259 133.0273 133.2637 133.4292 133.5308 133.7106 133.9657 134.3315 134.4577 134.8038 134.9507 135.1265 135.5184 135.9954 136.0870 136.2938 136.6751 136.9161 137.0552 137.5163 137.5799 137.7896 138.6349 139.0488 139.5369 140.9756 141.1216 141.3424 141.4157 141.9707 142.1497 142.3863 142.9380 143.1035 143.2228 143.9410 144.2909 144.4596 144.9389 145.1993 145.3144 145.6768 145.9024 146.1287 146.3365 146.7130 146.9469 147.0756 147.4075 147.6284 148.4464 148.8825 149.0973 149.1230 149.4675 149.6087 149.8437 149.9815 150.2643 150.6337 150.7165 150.8604 151.0498 151.4899 151.5504 151.8564 152.2036 152.7969 152.9123 153.3070 153.5989 154.0048 154.5685 154.9016 155.8765 156.1685 156.4186 156.6011 156.7838 157.3465 157.5270 157.9619 158.3956 158.6984 159.1217 159.2952 159.5493 160.0800 160.5930 161.8201 162.8036 162.9053 165.6416 166.2310 167.3002 167.8241 168.7289 168.9840 171.1947 174.5080 175.0119 176.8128 178.3798 185.5581 186.7978 187.0793 187.8206 188.3465 189.2914 189.4065 189.6913 190.0947 190.5096 191.0709 192.4957 192.8287 193.6632 194.0943 194.6147 194.6984 195.7535 195.8712 199.2777 200.2460 202.2244 204.3316 204.7655 205.4101 205.8672 206.8264 209.9526 212.2361 214.2437 229.6608 230.1635 235.3992 235.9500 240.8900 241.3830 244.8101 247.5880 247.8535 248.4629 248.8385 261.5905 262.5324 563.5898 612.4450 614.9078 623.7607 629.3046 630.0549 631.2025 634.1031 634.5988 634.9833 636.6842 638.3184 641.6039 642.9470 645.3508 649.0875 649.2319 654.7268 881.0785 1210.8691 1214.7056 1562.3850 1564.4564 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 S F F O O N C C C C 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 0.036336 -0.218545 -0.218541 -0.287452 -0.379731 -0.156823 0.302833 -0.114165 -0.084339 0.272425 -0.311920 -0.117863 -0.172034 0.084437 -0.192712 -0.148990 -0.217107 -0.185641 0.300648 0.316640 -0.225189 -0.229373 -0.103297 0.119002 0.107366 0.110606 0.115235 0.097023 0.103805 0.105202 0.096241 0.105187 0.155446 0.099069 0.098098 0.099049 0.167489 0.153489 0.151675 0.166421 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 S F F O O N C C C C 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 15.9637 9.2185 9.2185 8.2875 8.3797 7.1568 5.6972 6.1142 6.0843 5.7276 6.3119 6.1179 6.1720 5.9156 6.1927 6.1490 6.2171 6.1856 5.6994 5.6834 6.2252 6.2294 6.1033 0.8810 0.8926 0.8894 0.8848 0.9030 0.8962 0.8948 0.9038 0.8948 0.8446 0.9009 0.9019 0.9010 0.8325 0.8465 0.8483 0.8336 16.0000 9.0000 9.0000 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 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 0.0363 -0.2185 -0.2185 -0.2875 -0.3797 -0.1568 0.3028 -0.1142 -0.0843 0.2724 -0.3119 -0.1179 -0.1720 0.0844 -0.1927 -0.1490 -0.2171 -0.1856 0.3006 0.3166 -0.2252 -0.2294 -0.1033 0.1190 0.1074 0.1106 0.1152 0.0970 0.1038 0.1052 0.0962 0.1052 0.1554 0.0991 0.0981 0.0990 0.1675 0.1535 0.1517 0.1664 2.7805 1.0722 1.0727 1.9464 1.9219 2.9369 3.8509 3.9076 4.0440 3.5893 3.9548 3.6703 3.7765 3.8705 3.6335 3.9331 3.9290 4.0297 3.8653 3.8549 3.9463 3.9328 3.8344 1.0091 1.0255 0.9995 0.9956 1.0132 1.0060 1.0050 1.0068 0.9930 1.0001 1.0026 1.0037 1.0024 0.9963 0.9998 0.9999 0.9849 2.7805 1.0722 1.0727 1.9464 1.9219 2.9369 3.8509 3.9076 4.0440 3.5893 3.9548 3.6703 3.7765 3.8705 3.6335 3.9331 3.9290 4.0297 3.8653 3.8549 3.9463 3.9328 3.8344 1.0091 1.0255 0.9995 0.9956 1.0132 1.0060 1.0050 1.0068 0.9930 1.0001 1.0026 1.0037 1.0024 0.9963 0.9998 0.9999 0.9849 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1217 1.2956 0.1045 1.3337 1.0180 1.0315 0.9011 0.8846 0.9582 0.9512 1.8576 0.9490 0.9994 0.9298 0.9459 0.9812 1.0062 0.9906 0.9729 0.9090 -0.1121 0.9813 0.9918 0.9881 1.4917 -0.1019 1.2819 0.9338 0.9819 0.9775 0.9733 1.3075 1.3139 1.6555 0.9749 0.9858 0.9878 0.9944 0.9492 1.4588 1.4478 1.3859 0.9825 1.3902 0.9854 0.9714 0 9 0 11 0 12 0 17 1 18 2 19 3 5 3 6 4 8 4 13 5 9 6 7 6 8 6 10 7 9 7 23 7 24 8 25 8 26 9 11 9 12 10 27 10 28 10 29 11 12 11 15 12 15 12 16 13 14 13 30 13 31 14 18 14 19 15 17 15 32 16 33 16 34 16 35 17 36 18 20 19 21 20 22 20 37 21 22 21 38 22 39 -0.018371806 -1461.203354743470 8.70155 -8.53692 0.16462 10.76015 -12.46723 -1.70708 5.98236 -6.99793 -1.01557 1.99314 5.06615