Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S S O N N N N 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 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.6406,-.9121,-1.2159;3.2504,-1.4459,1.4103;.0731,-1.8269,-1.547;1.1777,.0546,-.9593;-2.8961,1.1506,.3016;-4.9254,.2675,-.4644;3.6921,.5759,-3.1775;-1.5615,.9618,.1494;-1.2046,-.0958,-.6514;-.6458,1.872,.9103;2.498,-.5049,-1.1136;-3.5929,.2667,-.3728;.0527,-.6926,-1.0732;3.3306,-.3103,.1206;.0267,1.1807,2.0948;-5.7751,1.1055,.3617;4.129,.7463,.4402;-6.0951,.4921,1.7133;4.6857,.6353,1.7418;3.1758,.0936,-2.2693;4.2928,-.4987,2.3824;.1045,2.3187,.2539;-1.2415,2.7081,1.2747;2.3919,-1.5687,-1.3417;1.138,.9875,-.579;.6526,1.8879,2.6386;.6608,.3505,1.783;-.7163,.7883,2.7891;-5.3703,-.5186,-.9125;-5.2943,2.0738,.4823;-6.6936,1.2788,-.1973;4.3163,1.5772,-.2266;-6.7356,1.1636,2.2857;-6.6227,-.4556,1.5997;-5.191,.3115,2.2949;5.3509,1.3663,2.1775;4.569,-.835,3.3703; 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 1209 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 897 ENuc 1893.7169598544 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 3.373e-05 Time for diagonalization 0.331 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.175 sec Total time needed 0.510 sec 16 16 8 7 7 7 7 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 1 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.6406,-.9121,-1.2159;3.2504,-1.4459,1.4103;.0731,-1.8269,-1.547;1.1777,.0546,-.9593;-2.8961,1.1506,.3016;-4.9255,.2675,-.4644;3.6921,.5759,-3.1775;-1.5615,.9618,.1494;-1.2046,-.0958,-.6514;-.6458,1.872,.9103;2.498,-.5049,-1.1136;-3.5929,.2667,-.3728;.0527,-.6926,-1.0732;3.3306,-.3103,.1206;.0267,1.1807,2.0948;-5.7751,1.1055,.3617;4.129,.7463,.4402;-6.0951,.4921,1.7133;4.6857,.6353,1.7418;3.1758,.0936,-2.2693;4.2928,-.4987,2.3824;.1045,2.3187,.2539;-1.2415,2.7081,1.2747;2.3919,-1.5687,-1.3417;1.138,.9875,-.579;.6526,1.8879,2.6386;.6608,.3505,1.783;-.7163,.7883,2.7891;-5.3703,-.5186,-.9125;-5.2943,2.0738,.4823;-6.6936,1.2788,-.1973;4.3163,1.5772,-.2266;-6.7356,1.1636,2.2857;-6.6227,-.4556,1.5997;-5.191,.3115,2.2949;5.3509,1.3663,2.1775;4.569,-.835,3.3703; 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" 304.3059999999998 AuxInfo=1/0/N:15,18,10,16,19,17,21,20,8,11,14,9,13,12,7,6,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,9.3,11.3,12.3,13.3,14.3,15.1,18.2,19.1/rA:37nSSO1NN2NN1C3C3CCC3C3C3CCC3CC3C2C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s8;s4;s1s5s6;s3s4s9;s2s11;s10;s6;s14;s16;s17;s7s11;s2s19;s10;s10;s11;s4;s15;s15;s15;s6;s16;s16;s17;s18;s18;s18;s19;s21;/rC:-2.6406,-.9121,-1.2159;3.2504,-1.4459,1.4103;.0731,-1.8269,-1.547;1.1777,.0546,-.9593;-2.8961,1.1506,.3016;-4.9254,.2675,-.4644;3.6921,.5759,-3.1775;-1.5615,.9618,.1494;-1.2046,-.0958,-.6514;-.6458,1.872,.9103;2.498,-.5049,-1.1136;-3.5929,.2667,-.3728;.0527,-.6926,-1.0732;3.3306,-.3103,.1206;.0267,1.1807,2.0948;-5.7751,1.1055,.3617;4.129,.7463,.4402;-6.0951,.4921,1.7133;4.6857,.6353,1.7418;3.1758,.0936,-2.2693;4.2928,-.4987,2.3824;.1045,2.3187,.2539;-1.2415,2.7081,1.2747;2.3919,-1.5687,-1.3417;1.138,.9875,-.579;.6526,1.8879,2.6386;.6608,.3505,1.783;-.7163,.7883,2.7891;-5.3703,-.5186,-.9125;-5.2943,2.0738,.4823;-6.6936,1.2788,-.1973;4.3163,1.5772,-.2266;-6.7356,1.1636,2.2857;-6.6227,-.4556,1.5997;-5.191,.3115,2.2949;5.3509,1.3663,2.1775;4.569,-.835,3.3703; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2115 GEPOL Volume 2375.6583 GEPOL Surface-area 1280.4075 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1633.84948715 1893.71695985 -3527.56644700 -6001.18211231 2473.61566531 -0.04481773 -3262.70978753 1628.86030039 2.00306299 84.000049482287 84.000049482287 168.000098964574 -119.650117321776 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.4281 -2421.2862 -522.7954 -393.5851 -393.2429 -392.8572 -392.1803 -283.1160 -282.6300 -282.4340 -281.2525 -281.1733 -280.9489 -280.5281 -280.4259 -280.4160 -279.9873 -279.8663 -279.7512 -279.2662 -279.1432 -219.9336 -219.8083 -164.2332 -164.1187 -164.1158 -164.0848 -164.0050 -163.9268 -32.0587 -30.3614 -29.3415 -28.4891 -28.2450 -27.5656 -25.3401 -24.9900 -24.5467 -23.7773 -23.3749 -22.6671 -22.2707 -20.8644 -20.3875 -19.6110 -19.4542 -18.7451 -18.5531 -18.2267 -17.5102 -17.1748 -17.1416 -16.2951 -15.8644 -15.6346 -14.9953 -14.9565 -14.6701 -14.5820 -14.3346 -14.2884 -14.0653 -13.5765 -13.5250 -13.5044 -13.3641 -13.1844 -13.0116 -12.8302 -12.6007 -12.3933 -12.1593 -12.0744 -12.0071 -11.9131 -11.7388 -11.0278 -10.7485 -10.4130 -10.1088 -9.9160 -9.4966 -9.0608 -7.9427 0.6877 1.1730 2.1846 2.3407 2.6605 2.9058 3.0609 3.1267 3.3509 3.5412 3.9057 4.1082 4.3873 4.4415 4.4649 4.6323 4.6927 4.8246 4.9529 5.0410 5.1816 5.3985 5.4716 5.6503 5.7319 5.7893 5.8306 6.1783 6.2137 6.4591 6.5977 6.7309 6.8320 7.2139 7.3390 7.3994 7.5070 7.5143 7.5858 7.7817 7.8434 8.0604 8.3655 8.4303 8.5170 8.6026 8.7684 8.7953 8.9184 9.0035 9.3377 9.4131 9.5312 9.7318 9.8885 9.9554 10.0377 10.1164 10.3271 10.4623 10.7114 10.7797 10.8749 10.9662 11.1737 11.3429 11.4001 11.5851 11.7196 11.8489 12.0218 12.1736 12.2473 12.3277 12.4145 12.5809 12.7226 12.8328 12.9371 13.3015 13.4261 13.4849 13.5882 13.6098 13.7797 13.8385 13.9301 14.0583 14.1336 14.1607 14.2578 14.3479 14.3939 14.5747 14.6186 14.7034 14.8339 14.9394 15.0490 15.2017 15.4010 15.5194 15.5296 15.7393 15.8954 15.9364 16.1297 16.3804 16.4014 16.5043 16.7138 16.7290 16.9272 17.0706 17.2742 17.3784 17.5467 17.7348 17.8450 18.1024 18.1512 18.4453 18.4947 18.6018 18.8481 18.8897 19.0010 19.1566 19.3494 19.4222 19.5758 19.6402 19.7193 20.1611 20.2810 20.5344 20.5415 20.6455 20.8086 20.9714 21.1376 21.2230 21.3434 21.7748 22.0522 22.2385 22.3764 22.4557 22.8443 22.9246 23.3108 23.4013 23.6248 23.8254 23.9393 24.4056 24.5008 24.7072 24.8286 24.9167 24.9726 25.2229 25.4878 25.6678 25.7385 26.2368 26.3386 26.4021 26.6367 26.7914 27.0193 27.2472 27.4335 27.5286 27.6733 27.8726 28.0495 28.1846 28.2893 28.3764 28.6462 28.7258 28.8093 29.0307 29.2163 29.4424 29.6430 29.9378 30.0953 30.1813 30.3065 30.6342 30.7857 30.9070 31.0128 31.0660 31.3593 31.5425 31.7902 31.9041 31.9840 32.4892 32.6810 32.7453 33.0070 33.2772 33.3294 33.4106 33.6929 33.8704 34.2095 34.3090 34.3645 34.5404 34.6120 34.9117 34.9853 35.1307 35.2472 35.4548 35.7250 35.8901 35.9829 36.2676 36.4453 36.7556 36.9009 37.0227 37.2140 37.3709 37.5657 37.7171 37.9413 38.1168 38.2341 38.4161 38.7144 38.8209 38.8984 39.2497 39.4200 39.6223 39.7107 39.9497 40.4118 40.6104 40.7206 41.0018 41.1725 41.2342 41.2908 41.4719 41.5664 41.9150 41.9795 42.0758 42.2100 42.3510 42.5285 42.5991 42.6828 42.8987 43.0653 43.2341 43.4242 43.5181 43.5846 43.8179 43.8679 44.1559 44.2594 44.3173 44.4516 44.5305 44.6489 44.7945 44.9705 45.1361 45.2739 45.4405 45.5722 45.6306 46.0009 46.2344 46.2654 46.4038 46.5557 46.7455 46.8447 46.9496 47.1086 47.2526 47.5335 47.7067 48.1456 48.2375 48.4437 48.6354 48.8104 49.2018 49.4974 49.7174 49.9416 50.0782 50.2851 50.3391 50.6518 51.1891 51.3460 51.4265 51.6814 52.0388 52.2603 52.3732 52.5997 52.7587 52.9577 53.2506 53.4001 53.5730 53.7855 53.8768 54.1528 54.5301 54.9172 55.0767 55.4081 55.5187 55.6727 56.1083 56.4240 56.8768 57.2492 57.3431 57.5995 57.8649 58.4436 58.6666 58.8188 59.1801 59.3502 59.4705 59.7036 59.8534 59.9552 60.4373 60.5140 60.8078 60.8851 61.4329 61.6763 62.0320 62.2095 62.4329 62.5009 62.7963 63.2855 63.6471 64.1439 64.2963 64.6306 64.6531 64.9892 65.9170 66.2006 66.5979 66.8337 66.8978 67.2332 67.5421 68.0281 68.3414 68.4026 68.8404 69.2214 69.5909 69.9951 70.2182 70.6400 71.1198 71.5045 71.7767 72.0688 72.2511 72.3662 72.5147 72.7461 73.1004 73.2589 73.3891 73.6861 73.9760 74.0838 74.4031 74.4728 74.5219 74.7306 74.7962 75.1115 75.4964 75.7800 75.8667 76.0537 76.1302 76.5641 76.9474 77.1091 77.4883 77.9684 78.2188 78.2986 78.5833 78.9720 79.1437 79.2604 79.4503 79.6979 79.9265 80.3233 80.6681 80.8565 80.8903 81.0283 81.2891 81.4240 81.6784 81.7913 81.9640 82.1219 82.5407 82.7053 82.7240 82.7976 83.1720 83.3699 83.6721 83.7511 83.8753 84.0252 84.2949 84.5433 84.6036 84.6304 84.9119 85.0806 85.1959 85.4558 85.6092 85.6826 85.9066 86.2197 86.3218 86.5200 86.5657 86.6758 87.0397 87.2347 87.3357 87.4963 87.7368 87.8271 87.9175 88.0564 88.1888 88.2239 88.3872 88.4522 88.7292 88.8989 89.0603 89.3216 89.3997 89.4957 89.5864 89.7254 89.8076 90.0022 90.2110 90.2698 90.4121 90.7375 90.7648 90.9503 91.0822 91.2597 91.4465 91.5188 91.7723 92.0039 92.1841 92.3419 92.6725 92.7444 92.9529 93.1715 93.2502 93.6350 93.8749 93.9657 94.1667 94.3375 94.6481 94.8078 94.9640 95.2028 95.3565 95.4410 95.5386 95.7708 96.1475 96.4603 96.5652 96.7896 96.9227 97.1312 97.3330 97.5503 97.8713 97.8772 98.0284 98.2244 98.5502 98.7009 98.8645 99.2339 99.3926 99.4890 99.6361 99.8561 100.2512 100.5052 100.6862 100.9017 101.1977 101.4877 101.6748 101.9484 101.9771 102.2188 102.3671 102.5423 102.7835 103.0915 103.2040 103.4579 103.5424 103.6928 104.0051 104.3248 104.5230 104.7824 105.1953 105.4905 105.5578 105.8619 106.1425 106.1860 106.3279 106.5324 106.8992 106.9178 107.1564 107.3753 107.5914 107.7412 108.0645 108.3037 108.5783 108.6245 108.7456 108.8737 109.2330 109.3190 109.5355 109.6845 110.0031 110.1789 110.3285 110.4245 110.4658 110.7465 111.3002 111.3582 111.4241 111.6173 111.9700 112.0428 112.1495 112.5282 112.6401 113.0818 113.1189 113.3643 113.5100 113.6883 113.9278 114.3272 114.3948 114.5817 114.6325 114.8842 115.1736 115.2028 115.4468 115.9551 116.2755 116.3709 116.5005 116.7275 117.0263 117.1865 117.2291 117.4859 118.0098 118.2418 118.5478 118.6208 118.8940 119.4827 119.5611 119.8602 119.9446 119.9902 120.3497 120.5754 120.6690 121.1047 121.5289 121.5732 121.7774 122.6162 122.7409 122.8988 123.1287 123.4412 123.7174 123.9508 124.4581 125.1259 125.4001 125.7507 125.9294 126.2793 126.6444 126.7528 127.1717 127.3684 127.4892 127.8564 127.9065 128.1215 128.7147 128.9538 129.5961 129.7423 129.9006 130.1029 130.5333 130.8785 131.3254 131.3640 131.8659 132.1166 132.4383 132.9303 133.3891 133.5639 133.9315 134.1867 134.6634 135.0310 135.1182 135.2618 135.7494 135.8608 136.0226 136.3795 136.5015 136.7003 136.7212 136.9747 137.7467 138.3380 139.0112 139.0851 139.7946 139.8154 139.9223 140.3049 140.4608 141.0732 141.5655 141.6318 141.9949 142.3271 142.8058 142.8755 143.1104 143.2094 143.6897 143.7450 143.9883 144.6070 144.7887 144.8947 145.0973 145.3700 145.9392 146.2419 146.7840 146.8379 147.2112 147.7320 148.1482 148.3760 148.8130 148.9339 149.0168 149.1317 149.5596 149.7691 149.8637 150.3557 150.4492 150.8615 151.2900 151.5298 151.9833 152.2736 152.3514 152.9975 153.3928 153.7603 154.1715 154.2883 154.7042 154.8476 155.0673 155.3169 155.5099 155.7861 156.5346 157.4257 157.5210 157.9306 158.1499 158.2405 158.7911 158.9918 159.2641 159.5226 160.0095 160.5000 160.5997 160.6993 161.6320 161.8630 164.1072 164.8150 166.9907 168.3126 169.4549 170.8112 171.7783 171.8822 172.4420 174.2271 177.1448 177.7826 182.7415 183.7904 185.1492 186.6226 186.7300 187.0934 187.4898 188.5787 189.8055 190.3602 190.5586 193.8353 194.0441 195.5303 199.2042 204.7140 206.3559 244.6703 245.7468 260.6398 261.0266 261.7231 261.8867 559.4217 561.4850 613.0303 622.2160 627.5715 632.1591 633.8577 636.4936 638.6945 639.2661 640.4801 640.9608 643.2529 643.8079 646.4031 647.1569 876.6569 887.4329 901.9116 903.0440 1199.1017 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 S S O N N N N 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 0.015887 0.048812 -0.547908 -0.216407 -0.396618 -0.198838 -0.110026 0.090015 -0.115621 -0.109765 0.358032 0.247139 0.375254 -0.073678 -0.257464 0.017402 -0.163403 -0.256000 -0.224529 -0.214887 -0.139835 0.083658 0.083551 0.126822 0.204847 0.100431 0.058661 0.101945 0.171310 0.083028 0.099105 0.159516 0.091011 0.085772 0.082782 0.169763 0.170239 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 S S O N N N N 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 15.9841 15.9512 8.5479 7.2164 7.3966 7.1988 7.1100 5.9100 6.1156 6.1098 5.6420 5.7529 5.6247 6.0737 6.2575 5.9826 6.1634 6.2560 6.2245 6.2149 6.1398 0.9163 0.9164 0.8732 0.7952 0.8996 0.9413 0.8981 0.8287 0.9170 0.9009 0.8405 0.9090 0.9142 0.9172 0.8302 0.8298 16.0000 16.0000 8.0000 7.0000 7.0000 7.0000 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 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 0.0159 0.0488 -0.5479 -0.2164 -0.3966 -0.1988 -0.1100 0.0900 -0.1156 -0.1098 0.3580 0.2471 0.3753 -0.0737 -0.2575 0.0174 -0.1634 -0.2560 -0.2245 -0.2149 -0.1398 0.0837 0.0836 0.1268 0.2048 0.1004 0.0587 0.1019 0.1713 0.0830 0.0991 0.1595 0.0910 0.0858 0.0828 0.1698 0.1702 2.6728 2.7456 1.9647 3.2104 2.9838 3.2427 3.1107 3.9875 3.6500 3.9014 3.7181 4.1499 4.1338 3.7776 3.9238 3.8436 3.9044 3.9326 4.0023 4.0840 3.9555 1.0073 1.0265 1.0537 1.0040 1.0060 1.0220 1.0041 1.0067 1.0211 0.9983 1.0062 1.0075 1.0047 1.0073 0.9931 0.9901 2.6728 2.7456 1.9647 3.2104 2.9838 3.2427 3.1107 3.9875 3.6500 3.9014 3.7181 4.1499 4.1338 3.7776 3.9238 3.8436 3.9044 3.9326 4.0023 4.0840 3.9555 1.0073 1.0265 1.0537 1.0040 1.0060 1.0220 1.0041 1.0067 1.0211 0.9983 1.0062 1.0075 1.0047 1.0073 0.9931 0.9901 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1704 1.3016 1.2286 1.2731 1.8518 0.8776 1.2727 0.9452 1.3682 1.4765 1.2932 0.8831 0.9657 3.0583 1.5428 0.9370 0.9802 0.9332 0.9966 0.9972 0.9083 0.9203 0.9696 1.5533 0.9953 0.9844 0.9925 0.9529 0.9904 0.9866 1.2739 0.9557 0.9901 0.9940 0.9869 1.6636 0.9681 0.9457 0 8 0 11 1 13 1 20 2 12 3 10 3 12 3 24 4 7 4 11 5 11 5 15 5 28 6 19 7 8 7 9 8 12 9 14 9 21 9 22 10 13 10 19 10 23 13 16 14 25 14 26 14 27 15 17 15 29 15 30 16 18 16 31 17 32 17 33 17 34 18 20 18 35 20 36 -0.018122648 -1633.867609795040 -17.57657 15.84502 -1.73155 12.63344 -11.37156 1.26188 16.90433 -14.21391 2.69042 3.43933 8.74207