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:3.0743,-1.2424,.5522;-4.0585,-.8347,.5952;-.817,-.9243,-2.7768;-.8288,.5024,1.2416;-2.7019,1.5462,-.6654;.4039,-.0771,1.113;-.7832,1.8787,.7955;.7129,2.191,.7423;-1.3515,1.9547,-.6185;1.28,.8091,.8294;-1.5567,2.7177,1.79;2.6617,.4368,.6307;3.7722,1.237,.4906;-2.9867,.5185,-1.592;-2.4843,-.8241,-1.131;4.953,.4606,.3212;3.8028,2.7335,.5129;4.7281,-.8803,.3313;-3.0377,-1.4484,-.0205;-1.4161,-1.4863,-1.7157;-2.596,-2.6551,.4779;-.9255,-2.6956,-1.2596;-1.5284,-3.276,-.156;1.0508,2.8079,1.5781;1.0007,2.7028,-.1775;-.7249,1.3586,-1.2913;-1.274,2.9933,-.9598;-1.554,3.7627,1.4798;-2.5947,2.3958,1.8753;-1.1001,2.66,2.7782;-2.583,.7568,-2.5789;-4.0717,.4921,-1.6992;5.933,.9,.1969;3.3684,3.1405,1.4255;4.8304,3.0878,.4529;3.2603,3.1651,-.3286;5.4529,-1.6727,.2199;-3.0701,-3.0967,1.344;-.0889,-3.1672,-1.7571;-1.1602,-4.2205,.2199; 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 2176.1085055110 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 9.923e-06 Time for diagonalization 0.381 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.614 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:3.0743,-1.2424,.5522;-4.0585,-.8347,.5952;-.817,-.9243,-2.7768;-.8288,.5024,1.2416;-2.7019,1.5462,-.6654;.4039,-.0771,1.113;-.7832,1.8787,.7955;.7129,2.191,.7423;-1.3515,1.9547,-.6185;1.28,.8091,.8294;-1.5567,2.7177,1.79;2.6617,.4368,.6307;3.7722,1.237,.4906;-2.9867,.5185,-1.592;-2.4843,-.8241,-1.131;4.953,.4606,.3212;3.8028,2.7335,.5129;4.7281,-.8803,.3313;-3.0376,-1.4484,-.0205;-1.4161,-1.4863,-1.7157;-2.596,-2.6551,.4779;-.9255,-2.6956,-1.2596;-1.5284,-3.276,-.156;1.0508,2.8079,1.5781;1.0007,2.7028,-.1775;-.7249,1.3586,-1.2913;-1.274,2.9933,-.9598;-1.554,3.7627,1.4798;-2.5947,2.3958,1.8753;-1.1001,2.66,2.7782;-2.583,.7568,-2.5789;-4.0717,.4921,-1.6992;5.933,.9,.1969;3.3684,3.1405,1.4255;4.8304,3.0878,.4529;3.2603,3.1651,-.3286;5.4529,-1.6727,.2199;-3.0701,-3.0967,1.344;-.0889,-3.1672,-1.7571;-1.1602,-4.2205,.2199; 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:3.0743,-1.2424,.5522;-4.0585,-.8347,.5952;-.817,-.9243,-2.7768;-.8288,.5024,1.2416;-2.7019,1.5462,-.6654;.4039,-.0771,1.113;-.7832,1.8787,.7955;.7129,2.191,.7423;-1.3515,1.9547,-.6185;1.28,.8091,.8294;-1.5567,2.7177,1.79;2.6617,.4368,.6307;3.7722,1.237,.4906;-2.9867,.5185,-1.592;-2.4843,-.8241,-1.131;4.953,.4606,.3212;3.8028,2.7335,.5129;4.7281,-.8803,.3313;-3.0377,-1.4484,-.0205;-1.4161,-1.4863,-1.7157;-2.596,-2.6551,.4779;-.9255,-2.6956,-1.2596;-1.5284,-3.276,-.156;1.0508,2.8079,1.5781;1.0007,2.7028,-.1775;-.7249,1.3586,-1.2913;-1.274,2.9933,-.9598;-1.554,3.7627,1.4798;-2.5947,2.3958,1.8753;-1.1001,2.66,2.7782;-2.583,.7568,-2.5789;-4.0717,.4921,-1.6992;5.933,.9,.1969;3.3684,3.1405,1.4255;4.8304,3.0878,.4529;3.2603,3.1651,-.3286;5.4529,-1.6727,.2199;-3.0701,-3.0967,1.344;-.0889,-3.1672,-1.7571;-1.1602,-4.2205,.2199; 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 2330 GEPOL Volume 2284.6232 GEPOL Surface-area 1262.1730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1461.18368846 2176.10850551 -3637.29219397 -6331.84558509 2694.55339112 -0.03799747 -2917.33536476 1456.15167630 2.00345569 88.000056081582 88.000056081582 176.000112163164 -118.608277967320 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 -2421.1970 -674.9785 -674.9740 -524.4842 -523.6833 -393.7713 -282.2921 -282.2565 -281.3928 -281.1402 -281.0939 -280.8153 -280.6220 -280.4248 -280.2198 -280.1955 -280.1106 -279.9025 -279.8534 -279.8475 -279.6791 -279.3830 -279.2324 -219.7021 -164.0049 -163.8853 -163.8480 -36.8829 -36.8661 -33.5055 -31.6791 -27.7538 -27.1341 -26.7017 -25.5434 -24.5537 -24.1367 -23.7657 -23.0640 -22.6582 -22.2120 -21.5259 -21.1358 -20.2443 -19.8135 -19.7284 -19.0556 -18.2987 -17.9365 -17.5927 -16.9722 -16.7021 -16.5485 -16.3448 -16.1969 -16.1210 -15.8682 -15.7536 -15.5696 -15.3779 -14.9406 -14.8989 -14.4790 -14.3885 -14.1473 -13.7819 -13.7457 -13.5326 -13.3891 -13.2321 -13.0489 -12.9826 -12.8790 -12.7933 -12.4963 -12.4533 -12.3522 -12.2004 -11.8989 -11.8651 -11.3925 -10.7619 -10.2178 -9.8341 -9.3759 -9.2137 -9.1356 -8.1035 0.5642 1.3806 1.8549 2.8081 3.0223 3.2033 3.6417 3.7829 3.9899 4.0494 4.3632 4.5709 4.5948 4.7231 4.7794 4.9683 5.0949 5.2416 5.3631 5.5008 5.6410 5.6765 5.8116 5.8644 6.0425 6.0805 6.2894 6.3474 6.4752 6.5801 6.6430 6.7544 7.0155 7.0759 7.3536 7.4675 7.5944 7.6588 7.8106 7.8951 7.9699 8.0127 8.2325 8.4972 8.6300 8.7781 8.9341 8.9883 9.1472 9.2256 9.4379 9.6153 9.7984 9.8368 9.9686 10.1188 10.2318 10.3978 10.5310 10.7507 10.8626 11.0970 11.1635 11.2198 11.3874 11.4996 11.7432 11.7982 11.9315 11.9524 12.1413 12.2239 12.2657 12.3174 12.5131 12.5555 12.6776 12.7415 12.8272 12.9451 13.0005 13.1515 13.2662 13.3916 13.4553 13.5198 13.6192 13.7404 13.9265 14.1008 14.1790 14.2333 14.4059 14.4895 14.5940 14.7314 14.8481 14.9521 15.0859 15.1189 15.2643 15.3565 15.4314 15.5218 15.6352 15.7927 15.8538 15.8587 16.0848 16.2016 16.4475 16.5657 16.7244 16.7894 16.9316 17.0273 17.1522 17.2988 17.4634 17.5476 17.7606 17.8489 17.9651 18.4500 18.5048 18.8048 18.8829 19.0955 19.1578 19.5664 19.7200 19.8762 20.1270 20.2434 20.4929 20.5777 20.6507 20.7581 20.9646 21.0517 21.2996 21.4106 21.4501 21.6356 21.7981 22.0994 22.2963 22.3722 22.5670 22.6634 22.8639 23.0009 23.1412 23.3117 23.5684 23.7911 24.1742 24.4447 24.5746 24.6762 24.9927 25.1235 25.2440 25.3443 25.3663 25.4755 25.6672 26.0363 26.1340 26.2708 26.4201 26.5917 26.7305 26.8485 26.9914 27.1300 27.3639 27.5471 27.7010 27.8431 28.0219 28.2107 28.2748 28.5470 28.6198 28.8562 28.8876 29.1493 29.2425 29.4524 29.5818 29.6740 29.9891 30.1362 30.2632 30.4301 30.4937 30.7583 30.8267 31.0319 31.2084 31.4115 31.4495 31.5777 31.8086 31.9216 32.2139 32.2491 32.3701 32.5716 32.6479 32.8485 33.0165 33.0572 33.3666 33.4116 33.7234 33.7617 33.9928 34.0911 34.3262 34.4118 34.5384 34.7276 34.7635 35.0336 35.1498 35.4709 35.6286 35.9327 35.9868 36.2280 36.3929 36.4855 36.6102 36.7841 36.9743 37.1769 37.3020 37.4169 37.6178 37.7389 38.1339 38.2419 38.3727 38.5870 38.7575 38.9208 39.0139 39.2310 39.2786 39.5708 39.7817 39.8876 40.0321 40.1710 40.4556 40.5348 40.8403 41.0419 41.1367 41.2529 41.4983 41.7348 41.7503 42.0072 42.1049 42.3115 42.3323 42.4941 42.7162 42.8707 43.2306 43.3236 43.5986 43.7238 43.7894 43.8719 43.9138 44.0807 44.3563 44.5046 44.5460 44.6984 44.9300 45.1132 45.1810 45.4577 45.4699 45.6084 45.8654 46.0109 46.0656 46.1705 46.6649 46.6894 46.9412 46.9632 47.0559 47.2991 47.5292 47.6081 47.6892 48.0132 48.1482 48.4333 48.4839 48.8399 49.2419 49.3546 49.7853 49.8939 50.0663 50.2254 50.5861 50.8961 51.1615 51.4742 51.6615 51.8293 52.0913 52.2974 52.3311 52.6885 52.7011 52.9155 53.3536 53.8633 54.0300 54.2522 54.4198 55.2443 55.6518 55.8370 56.0789 56.1599 56.3018 56.4071 56.7481 56.7843 57.0522 57.3179 57.4330 57.7441 58.0802 58.1650 58.6072 58.7366 58.8920 59.4099 59.6342 59.7628 59.9782 60.2666 60.5760 60.6367 60.9593 61.2960 61.4173 61.9184 61.9201 62.2797 62.6388 62.8203 63.1024 63.2779 63.4830 63.8097 64.4516 64.5893 64.6731 64.9477 64.9966 65.2053 65.3574 65.7456 66.1429 66.5766 66.7554 66.8873 67.3152 67.6610 68.0067 68.2805 68.7646 68.9273 69.2814 69.6458 69.9636 70.5202 70.7630 70.8636 71.2145 71.5667 71.6918 71.8439 72.2735 72.5606 72.8520 72.9845 73.0457 73.4949 73.6505 73.8064 74.1689 74.2769 74.7777 74.9650 75.2065 75.4086 75.7597 75.9209 76.0168 76.2875 76.4160 76.6078 76.9732 77.1062 77.1273 77.2497 77.5287 77.6285 77.7897 77.9896 78.2629 78.4830 78.8147 79.0488 79.1524 79.2683 79.3762 79.6341 79.8024 79.9078 80.0870 80.2050 80.3881 80.6721 80.8710 80.9105 81.0518 81.2228 81.3620 81.5269 81.6067 81.9971 82.3217 82.6063 82.7784 82.9407 83.0562 83.1234 83.2526 83.4629 83.7096 83.8027 83.9147 84.0116 84.1741 84.3887 84.5710 84.6556 84.9170 85.0947 85.3336 85.4468 85.5035 85.6210 85.8302 85.9906 86.1015 86.1553 86.4289 86.6421 86.7670 87.0013 87.0886 87.2240 87.3150 87.5717 87.5817 87.8112 87.9384 88.1207 88.1693 88.4866 88.8605 88.8864 89.1555 89.2840 89.3057 89.5694 89.5923 89.8331 89.9691 90.0544 90.1649 90.2900 90.4552 90.8490 90.8536 91.1244 91.2577 91.4027 91.5428 91.6516 91.8306 92.0843 92.4161 92.6736 92.7522 92.9768 93.0714 93.2334 93.3668 93.4975 93.7765 94.0072 94.1453 94.2677 94.3416 94.6634 94.7449 94.7812 95.0052 95.3160 95.3550 95.5226 95.7386 96.0085 96.1588 96.2457 96.3594 96.4814 96.6064 96.7911 96.9855 97.0414 97.1225 97.3780 97.4648 97.5783 97.7092 97.9421 98.1429 98.3676 98.5880 98.7313 98.8798 98.9088 99.0416 99.2712 99.4263 99.6655 99.7762 100.1472 100.3753 100.6391 100.8021 100.8727 101.0060 101.1605 101.2927 101.7142 101.7648 102.0686 102.2458 102.6102 102.6884 103.0385 103.1140 103.2628 103.3781 103.6510 103.7924 104.1230 104.2127 104.3959 104.6492 104.7045 104.9217 105.1805 105.1872 105.3925 105.6489 105.7706 105.9399 106.2517 106.2853 106.4438 106.5501 106.7967 107.0015 107.1138 107.4132 107.7430 107.8601 108.2884 108.3481 108.4895 108.6779 109.0771 109.1988 109.3797 109.6229 109.7184 110.0672 110.2887 110.5336 110.7479 111.0315 111.0525 111.2497 111.4712 111.6259 111.8380 112.0306 112.1836 112.2966 112.6609 112.7428 112.9637 113.2501 113.4389 113.6179 113.8105 114.0810 114.1215 114.2730 114.5105 114.8557 114.9674 115.1291 115.3700 115.5230 115.5620 116.0027 116.3599 116.4810 116.5398 116.5997 116.7336 117.0242 117.2079 117.2976 117.5480 117.6666 117.7279 117.7991 118.0470 118.1896 118.2958 118.5622 118.6773 118.8104 119.0483 119.5922 120.0838 120.2766 120.4899 120.5384 120.8217 121.0144 121.0745 121.1690 121.3767 121.9039 122.2360 122.4408 122.6008 122.7644 122.8322 123.0905 123.2598 123.8567 124.0856 124.3569 124.6785 124.8513 124.9702 125.1391 125.5268 125.8176 126.7760 126.8912 127.1624 127.8802 128.2606 128.5278 128.9868 129.4525 129.7059 129.8675 129.9665 130.0794 130.2403 130.3961 130.5745 130.8049 131.2783 131.4244 131.5400 132.0036 132.3071 132.6223 132.7695 133.2076 133.3690 133.4823 134.0812 134.2090 134.5891 134.6213 134.8821 135.0422 135.1811 135.6499 135.7552 136.2154 136.4499 136.6583 137.3046 137.4814 137.7391 137.9746 138.4075 138.4859 138.8894 139.3468 139.5390 140.7153 141.0831 141.1912 141.2386 141.7590 142.1454 142.3773 142.7322 142.8159 143.2170 143.8305 143.9919 145.0908 145.1433 145.4829 145.5264 145.5901 145.8708 146.0657 146.3234 146.7661 146.8556 146.9810 147.5254 147.7498 147.9500 148.4777 148.7386 149.2756 149.4402 149.6668 150.0022 150.2386 150.5031 150.7847 150.9621 151.0214 151.3998 151.6239 151.8153 152.1986 152.9315 152.9784 153.2039 153.3393 153.6266 153.8048 155.0551 155.4348 155.7339 156.1524 156.4926 156.6131 156.9956 157.4907 157.8707 158.1896 158.7462 159.2553 159.4041 159.6126 160.1341 160.4661 160.8543 162.1200 162.8068 163.0891 165.3566 166.4035 167.6274 168.0732 168.7044 168.8332 169.9657 175.1574 176.7771 177.5470 179.0015 186.3125 186.6889 187.1162 187.7984 188.4750 189.3131 189.4761 189.6461 189.8803 190.1282 190.4881 192.5267 192.8378 193.8916 194.1963 195.2890 195.7640 195.8338 197.1496 199.3063 200.3782 201.9622 203.1777 204.5551 205.6054 205.8723 206.6365 209.9467 212.1213 214.9637 229.8454 230.2707 235.8751 236.1610 241.0109 241.4246 244.9824 247.7603 247.8752 248.5204 248.7377 261.5309 262.5339 562.7596 615.0190 616.4418 624.4624 629.5973 630.3199 631.4181 634.5574 635.2052 635.6569 636.4321 640.3463 641.7092 642.9574 644.0452 648.9610 649.9792 654.7289 881.7664 1210.0589 1215.7764 1563.8837 1564.9534 -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 0.035850 -0.219656 -0.222511 -0.277635 -0.395588 -0.156723 0.305296 -0.140355 -0.067422 0.187976 -0.302986 -0.071167 -0.117164 0.058281 -0.165732 -0.176615 -0.245447 -0.172263 0.268121 0.343525 -0.227311 -0.238966 -0.106055 0.117073 0.122574 0.108318 0.117455 0.101446 0.097825 0.101351 0.109320 0.116643 0.154228 0.110030 0.105450 0.112001 0.164617 0.150934 0.149427 0.165856 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 15.9642 9.2197 9.2225 8.2776 8.3956 7.1567 5.6947 6.1404 6.0674 5.8120 6.3030 6.0712 6.1172 5.9417 6.1657 6.1766 6.2454 6.1723 5.7319 5.6565 6.2273 6.2390 6.1061 0.8829 0.8774 0.8917 0.8825 0.8986 0.9022 0.8986 0.8907 0.8834 0.8458 0.8900 0.8946 0.8880 0.8354 0.8491 0.8506 0.8341 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 0.0358 -0.2197 -0.2225 -0.2776 -0.3956 -0.1567 0.3053 -0.1404 -0.0674 0.1880 -0.3030 -0.0712 -0.1172 0.0583 -0.1657 -0.1766 -0.2454 -0.1723 0.2681 0.3435 -0.2273 -0.2390 -0.1061 0.1171 0.1226 0.1083 0.1175 0.1014 0.0978 0.1014 0.1093 0.1166 0.1542 0.1100 0.1054 0.1120 0.1646 0.1509 0.1494 0.1659 2.7882 1.0679 1.0615 1.9584 1.9185 2.9431 3.8099 3.9876 3.9928 3.6890 3.9529 3.5668 3.7242 3.8954 3.5177 3.9477 3.9336 4.0305 3.8678 3.7290 3.9403 3.9266 3.8287 1.0094 1.0039 0.9917 1.0030 1.0023 1.0195 1.0068 1.0063 0.9946 1.0017 0.9939 1.0018 0.9933 0.9968 0.9997 1.0026 0.9843 2.7882 1.0679 1.0615 1.9584 1.9185 2.9431 3.8099 3.9876 3.9928 3.6890 3.9529 3.5668 3.7242 3.8954 3.5177 3.9477 3.9336 4.0305 3.8678 3.7290 3.9403 3.9266 3.8287 1.0094 1.0039 0.9917 1.0030 1.0023 1.0195 1.0068 1.0063 0.9946 1.0017 0.9939 1.0018 0.9933 0.9968 0.9997 1.0026 0.9843 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.2893 1.3241 1.0275 0.9869 0.9045 0.9034 0.9109 0.9753 1.9199 0.9375 0.9586 0.9350 0.9718 0.9829 1.0139 0.9977 0.9874 0.8627 0.9821 0.9891 0.9924 1.4804 1.2594 0.9178 0.9280 1.0204 0.9781 1.2885 1.2875 1.6784 0.9754 0.9939 0.9873 0.9926 0.9493 1.4640 1.4200 1.3755 0.9888 1.3902 0.9965 0.9738 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 -0.022014761 -1461.205703222834 10.60667 -8.63465 1.97202 18.78132 -17.34844 1.43288 4.24957 -4.96003 -0.71046 2.53905 6.45374