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:2.5566,-1.047,1.535;-3.6357,-1.206,.6343;-.125,-.6323,-2.4085;-1.2556,1.0123,1.4053;-2.0189,1.5027,-1.5547;-.0836,.316,1.4406;-1.1077,2.2331,.6319;.2975,2.1186,.0337;-2.2177,2.3034,-.4124;.7856,.8672,.6851;-1.2412,3.4006,1.5946;2.0945,.2744,.52;3.0758,.5744,-.3964;-2.6728,.2537,-1.6046;-1.9287,-.871,-.935;4.2025,-.2839,-.2508;3.0182,1.6328,-1.4527;4.0627,-1.1973,.7466;-2.4406,-1.5733,.145;-.6792,-1.2876,-1.3752;-1.7899,-2.6326,.7458;.0201,-2.3375,-.8175;-.5507,-3.0102,.252;.9266,2.9717,.2947;.3009,2.0376,-1.0533;-2.2644,3.3374,-.7651;-3.1811,2.0868,.0661;-1.0845,4.345,1.0731;-2.2319,3.429,2.0521;-.4987,3.3311,2.3904;-2.7902,.0178,-2.6644;-3.6823,.3322,-1.1935;5.0814,-.2124,-.8766;2.8464,2.6252,-1.037;3.9585,1.6673,-2.0006;2.2262,1.4384,-2.177;4.7717,-1.9501,1.0567;-2.2401,-3.1453,1.5853;.9909,-2.6164,-1.204;-.022,-3.8355,.7088; 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 2268.2680950336 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 8.170e-06 Time for diagonalization 0.380 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 0.595 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:2.5566,-1.047,1.535;-3.6357,-1.206,.6343;-.125,-.6323,-2.4085;-1.2556,1.0123,1.4053;-2.0189,1.5027,-1.5547;-.0836,.316,1.4406;-1.1077,2.2331,.6319;.2975,2.1186,.0337;-2.2177,2.3034,-.4124;.7856,.8672,.6851;-1.2412,3.4006,1.5946;2.0945,.2744,.52;3.0758,.5744,-.3964;-2.6728,.2537,-1.6046;-1.9287,-.871,-.935;4.2025,-.2839,-.2508;3.0182,1.6328,-1.4527;4.0627,-1.1973,.7466;-2.4406,-1.5733,.145;-.6792,-1.2876,-1.3752;-1.7899,-2.6326,.7458;.0201,-2.3375,-.8175;-.5507,-3.0102,.252;.9266,2.9717,.2947;.3009,2.0376,-1.0533;-2.2644,3.3374,-.7651;-3.1811,2.0868,.0661;-1.0845,4.345,1.0731;-2.2319,3.429,2.0521;-.4987,3.3311,2.3904;-2.7902,.0178,-2.6644;-3.6823,.3322,-1.1935;5.0814,-.2124,-.8766;2.8464,2.6252,-1.037;3.9585,1.6673,-2.0006;2.2262,1.4384,-2.177;4.7717,-1.9501,1.0567;-2.2401,-3.1453,1.5853;.9909,-2.6164,-1.204;-.022,-3.8355,.7088; 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:2.5566,-1.047,1.535;-3.6357,-1.206,.6343;-.125,-.6323,-2.4085;-1.2556,1.0123,1.4053;-2.0189,1.5027,-1.5547;-.0836,.316,1.4406;-1.1077,2.2331,.6319;.2975,2.1186,.0337;-2.2177,2.3034,-.4124;.7856,.8672,.6851;-1.2412,3.4006,1.5946;2.0945,.2744,.52;3.0758,.5744,-.3964;-2.6728,.2537,-1.6046;-1.9287,-.871,-.935;4.2025,-.2839,-.2508;3.0182,1.6328,-1.4527;4.0627,-1.1973,.7466;-2.4406,-1.5733,.145;-.6792,-1.2876,-1.3752;-1.7899,-2.6326,.7458;.0201,-2.3375,-.8175;-.5507,-3.0102,.252;.9266,2.9717,.2947;.3009,2.0376,-1.0533;-2.2644,3.3374,-.7651;-3.1811,2.0868,.0661;-1.0845,4.345,1.0731;-2.2319,3.429,2.0521;-.4987,3.3311,2.3904;-2.7902,.0178,-2.6644;-3.6823,.3322,-1.1935;5.0814,-.2124,-.8766;2.8464,2.6252,-1.037;3.9585,1.6673,-2.0006;2.2262,1.4384,-2.177;4.7717,-1.9501,1.0567;-2.2401,-3.1453,1.5853;.9909,-2.6164,-1.204;-.022,-3.8355,.7088; 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 2315 GEPOL Volume 2269.6741 GEPOL Surface-area 1192.9298 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.18127739 2268.26809503 -3729.44937242 -6515.97250956 2786.52313714 -0.03090546 -2917.33869347 1456.15741608 2.00345008 87.999980279643 87.999980279643 175.999960559285 -118.613196760065 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 -2421.1478 -674.9356 -674.9138 -524.4505 -523.6680 -393.6950 -282.1951 -282.1911 -281.3572 -281.1164 -280.9841 -280.8340 -280.5726 -280.3824 -280.1679 -280.1348 -280.0295 -279.7986 -279.7820 -279.7738 -279.6460 -279.3619 -279.2237 -219.6537 -163.9563 -163.8366 -163.8001 -36.8164 -36.7996 -33.4590 -31.6507 -27.7078 -27.0677 -26.6513 -25.4668 -24.5214 -24.1039 -23.6938 -23.0122 -22.6646 -22.2303 -21.4893 -21.0196 -20.1778 -19.8593 -19.5174 -19.0736 -18.2377 -17.8954 -17.5399 -17.0406 -16.6605 -16.5660 -16.2585 -16.1331 -15.9273 -15.7767 -15.7163 -15.6046 -15.4495 -14.8895 -14.8853 -14.4524 -14.3443 -14.1120 -13.8674 -13.5013 -13.4269 -13.3273 -13.2248 -12.9751 -12.9466 -12.7563 -12.7221 -12.5240 -12.3942 -12.3243 -12.2825 -11.8433 -11.7848 -11.3502 -10.6369 -10.2281 -9.8159 -9.3207 -9.1502 -8.9700 -8.0441 0.6481 1.4526 1.9152 2.8979 3.0571 3.2418 3.6426 3.7501 3.9963 4.1316 4.3371 4.4172 4.6064 4.7247 5.0003 5.0209 5.1171 5.2166 5.3989 5.5923 5.7440 5.7802 5.8519 5.9328 6.0152 6.1994 6.2868 6.4168 6.4831 6.5833 6.7656 6.9648 7.0652 7.1260 7.2578 7.5329 7.6738 7.8128 7.9372 7.9775 8.1724 8.3198 8.4659 8.6168 8.7086 8.7822 9.0004 9.1012 9.3412 9.4804 9.6583 9.7338 9.8444 9.8725 10.0201 10.2510 10.4478 10.6025 10.6656 10.8755 11.0108 11.1483 11.3101 11.4384 11.5882 11.7646 11.8426 11.8968 12.0453 12.0908 12.1504 12.3402 12.3855 12.4366 12.6029 12.7095 12.7708 12.8464 13.0264 13.1661 13.2587 13.3768 13.4936 13.6262 13.7149 13.7619 13.9680 14.1185 14.2051 14.2272 14.4157 14.5552 14.6007 14.7490 14.8499 14.9610 15.0976 15.1651 15.2088 15.2914 15.3916 15.4978 15.6099 15.6679 15.7947 15.9693 15.9957 16.2385 16.3275 16.4782 16.6139 16.7595 16.8266 16.9442 17.0824 17.3283 17.4550 17.5950 17.6705 17.7428 17.8681 17.9914 18.4291 18.6037 18.7409 18.8757 19.1786 19.5230 19.8446 19.9319 20.0873 20.3487 20.5783 20.6687 20.8669 20.9345 21.0667 21.2719 21.3498 21.5063 21.6523 21.8342 22.1162 22.1628 22.2492 22.4079 22.6421 22.7340 23.0034 23.1064 23.3484 23.5342 23.8360 23.9942 24.0650 24.3561 24.4134 24.5391 24.8348 25.0117 25.1790 25.3604 25.5036 25.5444 25.7662 25.8547 25.9668 26.2593 26.3810 26.6417 26.7183 26.8856 27.0229 27.1756 27.2971 27.7585 27.8091 27.8661 28.0032 28.3229 28.4257 28.4809 28.6145 28.8908 29.0592 29.1609 29.3165 29.4401 29.6621 29.7352 29.8574 30.0420 30.2273 30.3962 30.5878 30.6447 30.7992 30.9523 31.1236 31.3183 31.3991 31.5833 31.9960 32.2285 32.2537 32.4054 32.4432 32.6281 32.7755 32.8438 33.0780 33.3015 33.4774 33.6512 33.8113 33.8774 33.9843 34.0318 34.1460 34.3994 34.5333 34.5939 34.8115 35.0551 35.1482 35.3314 35.5105 35.7852 36.0048 36.1813 36.4148 36.5440 36.6683 36.8076 36.9209 37.0168 37.1076 37.3076 37.4495 37.8628 37.9171 38.0999 38.3278 38.4778 38.6012 38.8618 39.0066 39.2471 39.3941 39.5193 39.6217 39.7593 40.0046 40.1706 40.2571 40.6074 40.8384 41.0927 41.1586 41.2780 41.4095 41.5041 41.7390 41.8986 42.0109 42.0993 42.2900 42.5035 42.6700 42.8789 42.9208 43.1940 43.3324 43.4931 43.5824 43.7410 43.8380 44.0155 44.1720 44.4257 44.6363 44.7800 44.9751 45.1198 45.3178 45.3523 45.5548 45.5941 45.9127 46.0060 46.1699 46.4270 46.6276 46.9466 47.1915 47.2034 47.3607 47.4975 47.7495 47.7885 47.9503 48.1383 48.3689 48.5559 48.7204 48.9673 49.2276 49.4281 49.7073 49.8621 50.1302 50.8095 50.8828 51.1320 51.4201 51.6242 51.9656 52.1044 52.2951 52.5068 52.8575 52.9252 53.0900 53.3165 53.5885 53.8072 54.0683 54.2587 54.5814 54.7695 55.5761 55.5950 55.9200 56.0993 56.2547 56.4881 56.8414 56.8903 57.2492 57.4432 57.6145 57.7402 58.0083 58.1340 58.3426 58.7456 58.9755 59.2688 59.3992 59.4650 59.8010 60.1943 60.3990 60.5183 60.7583 61.0021 61.5680 61.7728 61.9110 62.0711 62.4010 62.9664 62.9980 63.2901 63.5449 63.7196 63.8733 64.3890 64.5922 64.6489 65.0236 65.1364 65.3137 65.6727 66.0913 66.1592 66.4966 67.0468 67.2057 67.3482 67.6395 68.5730 68.6396 68.8730 69.2007 69.6255 69.8260 69.9917 70.2639 70.5470 70.8113 71.1797 71.4324 71.5899 71.7411 72.0736 72.3199 72.6020 72.9969 73.1710 73.3729 73.5227 73.8267 74.1922 74.4652 74.7097 74.9454 75.0003 75.3002 75.8223 76.0262 76.1436 76.3697 76.6080 76.8242 76.9895 77.2161 77.2614 77.4190 77.5093 77.6547 77.8076 78.1163 78.4229 78.4374 78.6608 78.9895 79.3146 79.3785 79.6377 79.6696 79.7736 80.0962 80.2028 80.4636 80.5934 80.6365 80.7722 80.9473 81.1921 81.2985 81.3609 81.4077 81.6613 82.0149 82.1718 82.4168 82.4902 82.8302 82.9832 83.1622 83.2729 83.4088 83.6125 83.7973 83.9983 84.1317 84.3119 84.5709 84.6624 84.7510 84.9789 85.0343 85.2162 85.3169 85.5024 85.7465 85.9196 85.9675 86.1154 86.4299 86.6974 86.8640 86.9160 86.9855 87.1483 87.1986 87.3462 87.7658 87.8980 88.0184 88.2775 88.3136 88.3958 88.5777 88.7793 88.9937 89.1034 89.3043 89.3243 89.5234 89.7161 89.9304 89.9629 90.1909 90.3143 90.5401 90.5680 90.7020 90.8389 91.0022 91.0870 91.2361 91.6108 91.6716 91.9781 92.1115 92.3512 92.6224 92.7265 92.7647 93.0226 93.0781 93.3119 93.4863 93.6041 93.7546 94.0245 94.1960 94.4508 94.5598 94.7240 94.7671 94.8346 95.1802 95.3851 95.5814 95.6716 95.7745 96.0090 96.1863 96.4268 96.5368 96.6941 96.8023 97.1548 97.2804 97.4601 97.5426 97.7107 97.7763 97.8956 98.1169 98.2987 98.4158 98.6029 98.8282 98.8973 98.9449 99.1789 99.5381 99.6899 99.7701 100.0734 100.1319 100.3746 100.4752 100.6788 100.9616 101.1802 101.2545 101.4547 101.5253 101.8136 102.0400 102.4109 102.4895 102.7889 102.8841 103.0634 103.3936 103.7631 103.8512 104.1370 104.1759 104.3339 104.5049 104.6407 104.7845 104.8409 105.2215 105.3175 105.5509 105.6670 105.9224 106.1241 106.3243 106.4248 106.5189 106.6812 106.7324 106.9417 107.2253 107.3360 107.8598 107.9861 108.2503 108.3495 108.5266 108.7744 109.0389 109.1194 109.4125 109.5523 109.8663 110.2183 110.2664 110.2948 110.5017 110.7510 110.8318 111.2975 111.4232 111.7028 111.8125 112.1046 112.2370 112.5019 112.8188 112.9602 113.0930 113.3107 113.3960 113.4935 113.6747 113.9040 114.0760 114.3189 114.3917 114.6755 114.9100 115.1451 115.3297 115.4125 115.8976 116.0248 116.1223 116.5747 116.6782 116.7862 117.0953 117.1418 117.3072 117.3592 117.5827 117.7188 117.8809 118.0534 118.1523 118.3097 118.4122 118.4897 118.6845 118.8324 118.9979 119.1644 119.6994 120.0620 120.1337 120.6027 120.7929 120.9814 121.0065 121.1733 121.3707 121.5360 121.8521 121.9233 122.3042 122.6138 122.7944 123.0270 123.4134 123.5693 123.7603 124.0364 124.1843 124.6468 124.6667 125.1693 125.2507 125.7142 126.3396 126.5441 127.0772 127.4578 127.8174 127.8504 128.3518 128.8335 129.5027 129.5681 129.8506 130.1247 130.2762 130.6397 130.7332 130.9320 131.3860 131.4842 131.7010 132.0970 132.3244 132.5200 132.9712 133.1315 133.3610 133.6891 133.7496 134.0997 134.5578 134.7905 134.9104 135.1986 135.3509 135.6321 135.7036 135.9714 136.2297 136.5141 136.6326 137.1774 137.3067 137.6460 137.9417 138.0596 138.4534 138.6651 139.4502 139.7191 140.7530 141.2717 141.3602 141.5391 142.0083 142.3495 142.7889 142.8297 143.1853 143.2797 143.4769 144.1388 144.9127 145.1168 145.3357 145.6431 145.7694 145.8332 145.9800 146.7598 146.9179 147.0762 147.5053 147.7266 147.8131 148.2438 148.4662 149.1476 149.2373 149.4227 149.9311 150.2478 150.3388 150.7392 150.9715 151.0664 151.3766 151.6042 151.7178 152.2394 152.4986 152.9650 153.0353 153.2497 153.5303 153.7316 154.5652 155.0526 155.4689 155.6588 156.1228 156.6298 157.0095 157.1194 157.5233 157.6719 158.2050 158.5864 158.8753 159.4693 159.7631 160.0445 160.6713 161.2252 162.1481 163.0812 163.3158 166.0371 166.3252 167.0450 168.5977 168.7767 169.0790 169.8812 176.1137 177.0026 177.7914 179.4339 186.6153 187.1392 187.4261 187.9235 189.1854 189.4014 189.5235 189.8245 189.9811 190.2024 191.2994 192.5543 192.8450 194.0187 194.4399 195.6379 195.9010 195.9885 197.8335 199.3947 200.4972 201.9305 203.1352 204.6956 205.7914 205.8491 206.8173 209.9333 212.0793 215.1045 229.9021 230.3493 235.9096 236.0510 241.1853 241.6748 246.3199 247.9221 248.1519 248.8134 248.8603 261.9303 262.7546 563.2959 615.7181 619.0280 624.6062 629.7728 630.9843 632.0750 634.8729 635.6644 636.3937 637.4780 639.9191 640.8222 643.0687 645.0342 648.8624 650.0981 655.1593 884.3566 1208.8475 1216.3675 1564.4076 1567.7474 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 0.037076 -0.225097 -0.225157 -0.285750 -0.381944 -0.113281 0.311615 -0.138136 -0.019131 0.164522 -0.336139 -0.096500 -0.115831 0.018605 -0.175293 -0.175033 -0.257449 -0.181974 0.350610 0.357547 -0.241898 -0.270336 -0.096388 0.125960 0.115077 0.112683 0.099214 0.098823 0.108576 0.108304 0.119385 0.106713 0.153602 0.112458 0.105018 0.110656 0.164394 0.147834 0.144854 0.161811 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 15.9629 9.2251 9.2252 8.2858 8.3819 7.1133 5.6884 6.1381 6.0191 5.8355 6.3361 6.0965 6.1158 5.9814 6.1753 6.1750 6.2574 6.1820 5.6494 5.6425 6.2419 6.2703 6.0964 0.8740 0.8849 0.8873 0.9008 0.9012 0.8914 0.8917 0.8806 0.8933 0.8464 0.8875 0.8950 0.8893 0.8356 0.8522 0.8551 0.8382 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 0.0371 -0.2251 -0.2252 -0.2858 -0.3819 -0.1133 0.3116 -0.1381 -0.0191 0.1645 -0.3361 -0.0965 -0.1158 0.0186 -0.1753 -0.1750 -0.2574 -0.1820 0.3506 0.3575 -0.2419 -0.2703 -0.0964 0.1260 0.1151 0.1127 0.0992 0.0988 0.1086 0.1083 0.1194 0.1067 0.1536 0.1125 0.1050 0.1107 0.1644 0.1478 0.1449 0.1618 2.7716 1.0587 1.0611 1.9576 1.9302 2.9221 3.8051 3.9746 3.9211 3.6583 3.9967 3.5472 3.7335 3.9221 3.5521 3.9401 3.9343 4.0269 3.7623 3.7309 3.9560 3.9314 3.7904 1.0074 1.0326 0.9995 1.0104 1.0043 1.0044 1.0006 0.9927 1.0093 1.0017 0.9913 1.0031 0.9972 0.9968 1.0000 1.0018 0.9876 2.7716 1.0587 1.0611 1.9576 1.9302 2.9221 3.8051 3.9746 3.9211 3.6583 3.9967 3.5472 3.7335 3.9221 3.5521 3.9401 3.9343 4.0269 3.7623 3.7309 3.9560 3.9314 3.7904 1.0074 1.0326 0.9995 1.0104 1.0043 1.0044 1.0006 0.9927 1.0093 1.0017 0.9913 1.0031 0.9972 0.9968 1.0000 1.0018 0.9876 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.2703 1.3205 1.0041 1.0047 0.9053 0.8817 0.9210 0.9652 1.9267 0.9527 0.9405 0.9427 0.9694 1.0006 1.0061 0.9806 0.9937 0.8304 0.9895 0.9917 0.9833 1.5001 1.2577 0.9216 0.9176 0.9819 1.0171 1.2904 1.2782 1.6773 0.9763 0.9874 0.9885 0.9991 0.9505 1.4322 1.4108 1.3837 0.9956 1.3637 0.9980 0.9815 0 11 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 10 27 10 28 10 29 11 12 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 -0.025584236 -1461.206861622773 6.47471 -5.44607 1.02864 16.74629 -15.79759 0.94870 -2.19277 1.38342 -0.80934 1.61652 4.10888