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:-2.1026,.8699,-.7016;2.682,-1.3941,-1.4647;1.0336,-.0029,1.5425;.9336,.9659,-.4702;-3.2018,-.6259,1.0752;-4.6989,.2164,-.5018;3.1094,2.8232,1.4146;-1.8822,-.6033,1.3742;-1.0932,.1464,.5322;-1.419,-1.435,2.5278;2.3539,1.1936,-.4888;-3.4778,.0913,.0154;.3453,.3503,.5943;3.1708,-.0718,-.4764;-.863,-2.7818,2.0679;-5.0533,1.1222,-1.5739;4.3288,-.3439,.1819;-5.2784,2.5547,-1.1163;4.8335,-1.6404,-.1151;2.7702,2.0858,.6023;4.0463,-2.3188,-.9902;-.6672,-.904,3.1076;-2.2759,-1.6015,3.1818;2.5616,1.7417,-1.4131;.4167,1.2988,-1.2684;-1.6109,-3.3491,1.5126;-.5623,-3.3811,2.9278;.0098,-2.6586,1.4267;-5.4456,-.1935,.0405;-4.2797,1.0802,-2.3455;-5.957,.7306,-2.0379;4.8088,.3457,.8632;-4.3821,2.9862,-.669;-5.5569,3.1779,-1.9668;-6.0833,2.6086,-.3828;5.737,-2.0476,.316;4.1851,-3.3183,-1.3745; 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 1918.4247941637 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 1.901e-05 Time for diagonalization 0.329 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.177 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:-2.1026,.8699,-.7016;2.682,-1.3941,-1.4647;1.0336,-.0029,1.5425;.9336,.9659,-.4702;-3.2018,-.6259,1.0752;-4.6989,.2164,-.5018;3.1094,2.8232,1.4146;-1.8822,-.6033,1.3742;-1.0932,.1464,.5322;-1.419,-1.435,2.5278;2.3539,1.1936,-.4888;-3.4778,.0913,.0154;.3453,.3503,.5943;3.1708,-.0718,-.4764;-.863,-2.7818,2.0679;-5.0533,1.1222,-1.5739;4.3288,-.3439,.1819;-5.2784,2.5547,-1.1163;4.8335,-1.6404,-.1151;2.7702,2.0858,.6023;4.0463,-2.3188,-.9902;-.6672,-.904,3.1076;-2.2759,-1.6015,3.1818;2.5616,1.7417,-1.4131;.4167,1.2988,-1.2684;-1.6109,-3.3491,1.5126;-.5623,-3.3811,2.9278;.0098,-2.6586,1.4267;-5.4456,-.1935,.0405;-4.2797,1.0802,-2.3455;-5.957,.7306,-2.0379;4.8088,.3457,.8632;-4.3821,2.9862,-.669;-5.5569,3.1779,-1.9668;-6.0833,2.6086,-.3828;5.737,-2.0476,.316;4.1851,-3.3183,-1.3745; 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 "1-OCTANOL" 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:-2.1026,.8699,-.7016;2.682,-1.3941,-1.4647;1.0336,-.0029,1.5425;.9336,.9659,-.4702;-3.2018,-.6259,1.0752;-4.6989,.2164,-.5018;3.1094,2.8232,1.4146;-1.8822,-.6033,1.3742;-1.0932,.1464,.5322;-1.419,-1.435,2.5278;2.3539,1.1936,-.4888;-3.4778,.0913,.0154;.3453,.3503,.5943;3.1708,-.0718,-.4764;-.863,-2.7818,2.0679;-5.0533,1.1222,-1.5739;4.3288,-.3439,.1819;-5.2784,2.5547,-1.1163;4.8335,-1.6404,-.1151;2.7702,2.0858,.6023;4.0463,-2.3188,-.9902;-.6672,-.904,3.1076;-2.2759,-1.6015,3.1818;2.5616,1.7417,-1.4131;.4167,1.2988,-1.2684;-1.6109,-3.3491,1.5126;-.5623,-3.3811,2.9278;.0098,-2.6586,1.4267;-5.4456,-.1935,.0405;-4.2797,1.0802,-2.3455;-5.957,.7306,-2.0379;4.8088,.3457,.8632;-4.3821,2.9862,-.669;-5.5569,3.1779,-1.9668;-6.0833,2.6086,-.3828;5.737,-2.0476,.316;4.1851,-3.3183,-1.3745; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2089 GEPOL Volume 2345.7860 GEPOL Surface-area 1258.9602 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1633.85476256 1918.42479416 -3552.27955672 -6051.73993826 2499.46038154 -0.04256079 -3262.72586739 1628.87110484 2.00305958 84.000056990191 84.000056990191 168.000113980382 -119.651961088358 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 -2421.4692 -2421.3188 -522.6976 -393.6010 -393.3688 -392.7443 -392.2216 -283.0249 -282.7703 -282.4548 -281.1503 -281.1323 -280.8881 -280.7094 -280.4231 -280.4217 -279.8448 -279.7997 -279.5107 -279.2985 -279.1660 -219.9969 -219.8247 -164.3032 -164.1950 -164.1263 -164.1184 -164.0079 -163.9730 -32.0572 -30.4835 -29.2426 -28.6281 -28.1861 -27.4636 -25.4779 -24.8118 -24.5252 -23.7781 -23.2689 -22.7539 -22.3073 -20.9566 -20.4007 -19.8061 -19.0624 -18.8187 -18.5710 -18.1926 -17.8187 -17.1135 -16.5817 -16.2808 -15.8953 -15.4698 -15.2876 -15.0362 -14.7880 -14.6389 -14.5151 -14.2282 -14.1240 -13.6288 -13.4409 -13.3925 -13.2694 -13.2212 -12.9660 -12.7098 -12.6886 -12.3392 -12.1826 -12.1178 -11.9983 -11.8879 -11.6218 -10.9994 -10.4363 -10.3702 -10.2308 -10.0959 -9.3992 -8.8870 -8.0076 0.7466 1.3241 2.0260 2.5251 2.6953 2.8227 3.0504 3.2721 3.3780 3.5015 3.8363 4.1162 4.1458 4.3119 4.3787 4.4912 4.7444 4.7972 4.9760 4.9859 5.1108 5.3852 5.4400 5.6863 5.7459 5.8383 5.9306 6.0358 6.1507 6.3635 6.5244 6.7133 6.9976 7.1121 7.4031 7.5082 7.5382 7.5650 7.6882 7.9896 8.0809 8.2106 8.2753 8.4219 8.4872 8.5488 8.5633 8.6799 8.9093 8.9382 9.0806 9.1508 9.5348 9.6889 9.7246 9.8838 10.0106 10.1695 10.2681 10.3831 10.6012 10.8018 10.9358 11.0595 11.3069 11.4206 11.5207 11.6348 11.7278 11.9695 12.0135 12.1194 12.2118 12.3263 12.5233 12.6332 12.6762 12.8515 12.9548 13.1908 13.3287 13.4102 13.5705 13.6150 13.6839 13.8182 13.8793 13.9525 14.0876 14.0955 14.1216 14.2594 14.3589 14.4313 14.5689 14.6320 14.7272 14.9354 15.0498 15.2071 15.3784 15.4849 15.5262 15.8051 15.8621 15.9824 16.0859 16.3475 16.4788 16.5906 16.6740 16.8643 16.9316 17.0693 17.2056 17.3168 17.4528 17.6336 17.7748 17.8417 17.9236 18.1992 18.3443 18.3487 18.5730 18.7216 19.0141 19.2923 19.3675 19.4622 19.6547 19.7494 19.9275 20.0715 20.2448 20.4306 20.5319 20.7257 20.8877 21.1317 21.1858 21.3944 21.7097 21.8624 22.0688 22.2456 22.4764 22.5151 22.7461 22.9451 23.1890 23.4293 23.7213 23.7785 23.9270 24.1439 24.4541 24.7601 24.9170 25.0535 25.2059 25.4605 25.6241 26.0530 26.2327 26.5653 26.5730 26.6790 26.7196 26.8448 27.0115 27.3085 27.4290 27.7371 27.8479 28.0575 28.0787 28.1837 28.2982 28.4458 28.6634 28.7639 28.8536 29.0552 29.1664 29.3060 29.4009 29.6943 29.9760 30.1764 30.2635 30.4721 30.5491 30.8010 30.9204 31.1005 31.3513 31.3934 31.5096 31.7003 31.8330 32.3034 32.5108 32.7432 32.8810 32.9667 33.3786 33.4464 33.6126 33.6879 33.8296 34.3278 34.4268 34.5444 34.6064 34.7001 34.8248 35.2493 35.3795 35.5204 35.6936 35.8663 36.0035 36.2289 36.4198 36.5646 36.7133 37.0993 37.2041 37.2940 37.6432 37.8260 37.9810 38.0380 38.1727 38.1949 38.6022 38.7362 38.8048 39.0304 39.2455 39.3446 39.6848 39.8881 40.2241 40.2427 40.4415 40.5252 40.9292 41.0106 41.0459 41.3238 41.5568 41.6641 41.9351 41.9591 42.0811 42.1867 42.3160 42.4765 42.6758 42.7767 42.9603 43.0312 43.2828 43.3046 43.3611 43.4420 43.7311 43.9349 43.9618 44.1612 44.3435 44.4271 44.4875 44.7352 44.7825 44.8682 44.9827 45.0452 45.4918 45.5313 45.6524 45.8324 45.9897 46.1005 46.1160 46.4172 46.5290 46.6510 47.0184 47.1918 47.2891 47.4928 47.6203 48.2465 48.4386 48.7838 48.8462 49.0907 49.4258 49.8614 50.0475 50.1213 50.4997 50.7511 50.9361 51.0908 51.3373 51.7403 51.9260 52.0851 52.2626 52.4899 52.5468 52.8420 52.9626 53.4328 53.6057 53.7939 53.8374 54.1147 54.3219 54.4889 54.8773 55.0485 55.6314 55.7427 56.1941 56.4066 56.6401 57.0340 57.2327 57.3622 57.7349 58.0735 58.1494 58.5123 58.5632 58.8511 59.0944 59.2789 59.3192 59.7921 59.8187 60.2314 60.5988 61.0108 61.0970 61.4463 61.5352 61.9596 62.2215 62.6912 62.8048 63.1160 63.4552 63.8583 63.9760 64.4028 64.5637 64.7279 65.0812 65.7466 66.0231 66.2674 66.7348 66.7747 67.2653 68.0302 68.3858 68.4793 69.0408 69.3473 69.5386 69.9568 70.5038 70.7365 71.1964 71.3833 71.5684 71.7572 71.9703 72.1965 72.4485 72.5643 72.7484 72.8780 73.1905 73.6104 73.6541 73.8006 74.0985 74.2684 74.3841 74.5584 74.6665 74.7763 75.0782 75.3437 75.6088 75.8992 76.1627 76.3595 76.5151 76.9502 77.1122 77.2078 77.5631 77.9495 78.0664 78.5085 78.7729 78.9120 79.3313 79.4546 79.7719 79.9365 80.3510 80.4562 80.7021 80.7436 81.0040 81.2420 81.4502 81.5983 81.6935 81.9061 81.9717 82.0628 82.2791 82.4138 82.6342 82.6964 83.1326 83.2404 83.6708 83.8294 84.0269 84.1655 84.3356 84.4978 84.5928 84.8067 84.9690 85.1395 85.3156 85.4979 85.6145 85.7973 85.8530 85.9643 86.3317 86.4137 86.8618 86.9357 86.9907 87.3732 87.4139 87.7024 87.8867 87.9925 88.1092 88.1404 88.3010 88.4324 88.5590 88.6189 88.7741 88.9492 89.1798 89.3099 89.4156 89.4381 89.5419 89.7381 89.9617 90.1228 90.2304 90.4015 90.4495 90.6155 90.8402 91.0482 91.1756 91.2146 91.4003 91.8012 92.0424 92.1415 92.3684 92.6925 92.7391 92.9241 93.0114 93.1859 93.6120 93.8429 94.0996 94.4270 94.4812 94.6083 94.8997 95.0243 95.3338 95.6613 95.8001 95.8563 95.9496 96.1936 96.4608 96.4983 96.8376 97.2033 97.2978 97.4475 97.5303 97.6467 97.8877 98.1349 98.2825 98.4580 98.5011 98.8472 99.3117 99.3931 99.4330 99.6458 99.9226 100.4457 100.7107 100.8618 101.1016 101.1432 101.4008 101.6628 101.7914 102.0135 102.1085 102.2982 102.4852 102.5728 102.9857 103.1658 103.2808 103.6712 103.7052 104.0294 104.2679 104.5352 104.6240 104.9825 105.1698 105.3833 105.5546 105.8296 105.9629 106.0675 106.2431 106.6771 106.8890 107.0929 107.3251 107.5140 107.6499 107.9323 108.1071 108.2760 108.4128 108.5955 108.7268 108.8346 109.0603 109.2031 109.2873 109.7022 109.9022 110.2582 110.3134 110.5351 110.6594 110.7604 110.9910 111.0828 111.2501 111.5803 111.8084 112.0413 112.2652 112.4501 112.5638 112.6886 112.8664 113.0552 113.2420 113.5383 113.9329 114.2049 114.3213 114.4677 114.6788 114.8055 114.9111 115.1863 115.4102 115.5793 115.9257 116.2139 116.3562 116.4360 116.7450 116.8831 117.3018 117.5597 117.7552 118.3473 118.6337 118.7176 119.2077 119.6451 119.8353 119.9245 120.0840 120.1323 120.3818 120.6242 121.1515 121.3782 121.4816 121.8540 121.9689 122.2485 122.5156 122.7383 123.4631 123.6120 123.7932 124.1621 124.3594 124.6464 125.3320 125.5871 126.2982 126.5075 126.6914 126.8397 127.1090 127.3077 127.5937 127.8844 128.0244 128.4758 128.7346 129.0796 129.5772 129.7865 129.8457 130.0883 130.3259 131.1211 131.3853 131.6251 132.1512 132.7093 132.7356 132.9370 133.2817 134.0962 134.4800 134.6275 134.9242 135.1561 135.3050 135.5440 135.5677 135.8265 136.2881 136.5106 136.6390 136.6956 137.0861 137.2421 137.7187 138.1534 138.7230 138.9412 139.5674 140.0100 140.3252 140.4845 140.6997 140.9456 141.6560 141.9301 142.1277 142.4130 142.7657 143.0031 143.2785 143.4444 143.8096 143.9369 144.6737 145.2010 145.2681 145.4982 145.5976 145.8803 146.1539 146.5591 146.8122 146.9374 147.0598 147.6559 147.9513 148.3324 148.4972 148.6713 148.8065 149.2120 149.3629 149.5522 150.0624 150.0974 150.6091 150.7382 150.8856 151.7070 152.0173 152.7874 153.1903 153.2574 153.7942 154.1298 154.5179 154.6270 154.9314 155.2887 155.8019 156.3786 156.4168 157.2816 157.3388 157.6550 157.7781 158.1345 158.2938 158.6683 158.8798 159.0359 159.3569 159.6388 159.8035 160.5561 161.8731 162.1354 162.8282 163.5648 164.8001 166.2505 167.6767 169.7679 171.1761 171.8014 172.7478 173.8747 175.9539 177.5046 178.9170 180.8072 181.2085 185.9885 186.7597 187.1068 187.3063 188.0425 189.4019 189.8909 190.3254 190.5201 193.9744 195.1686 196.7430 200.7001 204.7918 206.2883 245.2693 245.6354 260.8564 261.1973 261.9859 262.7605 559.7773 560.7083 613.1991 621.2319 627.9733 631.8476 634.2034 636.4000 639.4153 639.6423 640.2376 641.8196 643.1780 643.7627 646.0292 646.6643 877.3775 887.4015 901.7237 902.7003 1202.4781 -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 -0.046480 0.040001 -0.511548 -0.223207 -0.375799 -0.196713 -0.087135 0.095266 -0.076657 -0.103513 0.437379 0.235887 0.389109 -0.068022 -0.264625 -0.018683 -0.224727 -0.228662 -0.180431 -0.254801 -0.182610 0.082604 0.079543 0.149276 0.172557 0.089825 0.094676 0.079881 0.177982 0.084764 0.103125 0.148230 0.076661 0.090592 0.088313 0.164480 0.163459 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 16.0465 15.9600 8.5115 7.2232 7.3758 7.1967 7.0871 5.9047 6.0767 6.1035 5.5626 5.7641 5.6109 6.0680 6.2646 6.0187 6.2247 6.2287 6.1804 6.2548 6.1826 0.9174 0.9205 0.8507 0.8274 0.9102 0.9053 0.9201 0.8220 0.9152 0.8969 0.8518 0.9233 0.9094 0.9117 0.8355 0.8365 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 -0.0465 0.0400 -0.5115 -0.2232 -0.3758 -0.1967 -0.0871 0.0953 -0.0767 -0.1035 0.4374 0.2359 0.3891 -0.0680 -0.2646 -0.0187 -0.2247 -0.2287 -0.1804 -0.2548 -0.1826 0.0826 0.0795 0.1493 0.1726 0.0898 0.0947 0.0799 0.1780 0.0848 0.1031 0.1482 0.0767 0.0906 0.0883 0.1645 0.1635 2.6334 2.7593 1.9958 3.1768 3.0267 3.2099 3.1104 3.9703 3.6445 3.8556 3.7887 4.2205 4.0904 3.7787 3.9278 3.8899 3.9594 3.9129 3.9693 4.0920 4.0001 1.0290 1.0241 0.9903 1.0174 1.0029 1.0048 1.0107 1.0138 1.0014 0.9983 1.0137 1.0115 1.0090 1.0049 0.9938 0.9948 2.6334 2.7593 1.9958 3.1768 3.0267 3.2099 3.1104 3.9703 3.6445 3.8556 3.7887 4.2205 4.0904 3.7787 3.9278 3.8899 3.9594 3.9129 3.9693 4.0920 4.0001 1.0290 1.0241 0.9903 1.0174 1.0029 1.0048 1.0107 1.0138 1.0014 0.9983 1.0137 1.0115 1.0090 1.0049 0.9938 0.9948 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1297 1.2773 1.2240 0.1017 1.2888 1.7934 0.9118 1.2307 0.9634 1.3472 1.5835 1.2787 0.8999 0.9508 3.0571 1.5183 0.9352 1.0046 0.9216 1.0034 1.0011 0.9292 0.9295 0.9324 1.5920 0.9892 0.9951 0.9914 0.9518 0.9928 0.9851 1.2633 0.9547 0.9846 0.9893 0.9920 1.6765 0.9677 0.9481 0 8 0 11 1 13 1 16 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 -0.017288618 -1633.872051176335 -17.72075 15.19838 -2.52237 -3.56952 3.39647 -0.17305 1.14139 -4.43650 -3.29511 4.15332 10.55689