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 S O O N N 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 1 2 2 3 3 4 4 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 5 284.24839999999983 AuxInfo=1/0/N:11,21,17,18,20,19,12,13,16,15,8,6,10,9,7,14,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35nSOO1NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s2s7;s1;s5s9;s4;s6;s6;s1s2s5;s9;s10;s12;s13;s15;s16s19;s17s18;s8;s8;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:1.6644,.6775,1.4368;-.8152,1.3753,1.0597;-2.9644,1.4254,-1.7862;-2.332,-.4597,-.7472;.5124,1.1981,-.8334;-1.7778,-1.1627,.3556;-2.4213,.8801,-.832;-1.922,1.7979,.2765;2.609,.5189,-.0149;1.8133,.8421,-1.1257;-2.7856,-1.2366,-1.8967;-.6426,-1.9427,.1633;-2.379,-1.105,1.6063;.3158,1.1346,.4295;3.9355,.1376,-.1462;2.3668,.7773,-2.4007;-.1051,-2.6533,1.2254;-1.8237,-1.8011,2.6703;4.4688,.0799,-1.4238;3.6905,.3967,-2.5384;-.6889,-2.5786,2.4826;-1.6994,2.7584,-.1905;-2.7333,1.9516,.9887;-2.6417,-2.2913,-1.6866;-2.2244,-.9851,-2.7958;-3.8456,-1.0733,-2.087;-.1776,-1.9903,-.8134;-3.2733,-.5118,1.75;4.5389,-.1107,.7168;1.7645,1.0217,-3.2657;.7797,-3.2565,1.0712;-2.2883,-1.7445,3.6458;5.5005,-.217,-1.5555;4.128,.3412,-3.5261;-.2639,-3.1279,3.3122; 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 1185 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 858 ENuc 1822.6570241122 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 6.464e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.450 sec Total time needed 0.845 sec 16 8 8 7 7 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 1 284.24839999999983 AuxInfo=1/0/N:11,21,17,18,20,19,12,13,16,15,8,6,10,9,7,14,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35nSOO1NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s2s7;s1;s5s9;s4;s6;s6;s1s2s5;s9;s10;s12;s13;s15;s16s19;s17s18;s8;s8;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:1.6644,.6775,1.4368;-.8151,1.3753,1.0597;-2.9644,1.4254,-1.7862;-2.332,-.4597,-.7472;.5124,1.1981,-.8334;-1.7778,-1.1627,.3556;-2.4213,.8801,-.832;-1.922,1.7979,.2765;2.609,.5189,-.0149;1.8133,.8421,-1.1257;-2.7856,-1.2366,-1.8967;-.6426,-1.9427,.1633;-2.379,-1.105,1.6063;.3158,1.1346,.4295;3.9355,.1376,-.1462;2.3668,.7773,-2.4007;-.1051,-2.6533,1.2254;-1.8237,-1.8011,2.6703;4.4688,.0799,-1.4238;3.6905,.3967,-2.5384;-.6889,-2.5786,2.4826;-1.6994,2.7584,-.1905;-2.7333,1.9516,.9887;-2.6417,-2.2913,-1.6866;-2.2244,-.9851,-2.7958;-3.8456,-1.0733,-2.087;-.1776,-1.9903,-.8134;-3.2733,-.5118,1.75;4.5389,-.1107,.7168;1.7645,1.0217,-3.2657;.7797,-3.2565,1.0712;-2.2883,-1.7445,3.6458;5.5005,-.217,-1.5555;4.128,.3412,-3.5261;-.2639,-3.1279,3.3122; 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" 284.24839999999983 AuxInfo=1/0/N:11,21,17,18,20,19,12,13,16,15,8,6,10,9,7,14,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:35nSOO1NN2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s2s7;s1;s5s9;s4;s6;s6;s1s2s5;s9;s10;s12;s13;s15;s16s19;s17s18;s8;s8;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:1.6644,.6775,1.4368;-.8152,1.3753,1.0597;-2.9644,1.4254,-1.7862;-2.332,-.4597,-.7472;.5124,1.1981,-.8334;-1.7778,-1.1627,.3556;-2.4213,.8801,-.832;-1.922,1.7979,.2765;2.609,.5189,-.0149;1.8133,.8421,-1.1257;-2.7856,-1.2366,-1.8967;-.6426,-1.9427,.1633;-2.379,-1.105,1.6063;.3158,1.1346,.4295;3.9355,.1376,-.1462;2.3668,.7773,-2.4007;-.1051,-2.6533,1.2254;-1.8237,-1.8011,2.6703;4.4688,.0799,-1.4238;3.6905,.3967,-2.5384;-.6889,-2.5786,2.4826;-1.6994,2.7584,-.1905;-2.7333,1.9516,.9887;-2.6417,-2.2913,-1.6866;-2.2244,-.9851,-2.7958;-3.8456,-1.0733,-2.087;-.1776,-1.9903,-.8134;-3.2733,-.5118,1.75;4.5389,-.1107,.7168;1.7645,1.0217,-3.2657;.7797,-3.2565,1.0712;-2.2883,-1.7445,3.6458;5.5005,-.217,-1.5555;4.128,.3412,-3.5261;-.2639,-3.1279,3.3122; 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 1998 GEPOL Volume 2033.1577 GEPOL Surface-area 1079.8523 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 3.8s) Overall time for CPCM initialization 3.9s -1276.37994470 1822.65702411 -3099.03696882 -5366.36527069 2267.32830188 -0.03391538 -2548.37115032 1271.99120562 2.00345029 77.999960540221 77.999960540221 155.999921080443 -104.134118972288 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2421.4772 -525.1919 -522.7657 -393.7026 -392.5842 -283.3211 -282.8680 -281.6062 -280.9638 -280.8907 -280.8174 -280.2803 -280.0242 -279.8231 -279.8226 -279.8150 -279.7954 -279.7892 -279.7868 -279.7684 -279.7368 -220.0041 -164.3133 -164.2076 -164.1158 -33.7616 -31.9928 -29.7694 -29.2752 -26.6120 -26.5843 -25.3819 -24.2115 -23.6823 -23.6512 -23.5396 -22.8917 -22.1136 -20.2916 -20.0612 -19.6594 -19.5271 -19.1694 -18.1702 -17.5664 -17.1415 -17.0337 -16.2871 -16.2444 -15.9751 -15.6808 -15.5170 -15.1397 -14.8245 -14.7605 -14.6329 -14.3413 -14.2870 -14.1750 -13.6320 -13.5940 -13.4604 -13.1749 -12.9629 -12.5832 -12.4298 -12.2880 -12.0330 -11.8413 -11.5523 -11.0831 -10.7365 -10.3669 -10.0052 -9.4806 -8.9416 -8.8345 -8.5661 1.1400 1.3874 1.4958 1.6834 2.1516 2.5049 2.8682 3.3199 3.8700 4.0439 4.0983 4.2790 4.5692 4.6183 4.9476 5.1117 5.2019 5.3112 5.4148 5.5327 5.7116 5.8115 5.8346 6.0273 6.1873 6.3051 6.3898 6.5476 6.8600 7.0194 7.2026 7.3263 7.4367 7.6818 7.8691 7.9174 8.0343 8.0610 8.1891 8.3449 8.4940 8.5673 8.6981 8.9058 8.9434 9.1122 9.3051 9.4053 9.5514 9.7548 9.8100 9.9249 10.0718 10.1417 10.3499 10.5209 10.7215 10.8370 11.1007 11.1496 11.2724 11.3347 11.4250 11.5968 11.6739 11.8158 12.0453 12.2471 12.3522 12.4770 12.6302 12.7008 12.7646 12.8587 12.9252 13.0791 13.1422 13.3759 13.4972 13.7148 13.8456 13.9066 14.0023 14.0964 14.2698 14.3730 14.4365 14.4840 14.6268 14.7199 14.8455 15.0033 15.0359 15.0793 15.2123 15.2647 15.4030 15.5372 15.8526 16.0192 16.2117 16.2667 16.3530 16.5085 16.5926 16.7561 17.0375 17.1004 17.2957 17.4059 17.5713 17.7190 17.9138 18.2995 18.3474 18.3823 18.8256 19.0259 19.1666 19.4131 19.5861 19.8391 19.8800 20.2823 20.4753 20.5258 20.5730 20.9122 21.0607 21.1222 21.1804 21.3390 21.5767 21.6596 21.8225 21.8894 22.1521 22.4648 22.5703 22.7096 22.9232 22.9848 23.2366 23.3953 23.6262 23.8566 23.8650 24.0933 24.2881 24.6132 24.8115 25.0715 25.1439 25.3285 25.4098 25.5245 25.8442 26.0274 26.2086 26.4453 26.5699 26.6789 26.8299 27.0159 27.1487 27.4097 27.5961 27.7194 27.9518 28.4767 28.6415 28.7162 28.9611 29.0864 29.2455 29.4245 29.4958 29.7336 29.7747 29.9639 30.1284 30.4414 30.6106 30.7979 31.0190 31.1168 31.1640 31.4244 31.4456 31.6537 31.9301 32.0916 32.2318 32.5320 32.7413 32.8427 33.0989 33.1871 33.3622 33.8049 33.8697 34.1609 34.2224 34.4696 34.8100 34.8803 34.9814 35.0635 35.4723 35.6725 35.8002 35.9698 36.1462 36.3402 36.5548 36.5967 36.6488 36.9840 37.1882 37.4528 37.5390 37.7558 38.1009 38.2498 38.2851 38.3993 38.6274 38.8878 39.0586 39.1796 39.2902 39.4227 39.5647 39.8234 39.9053 40.1653 40.3616 40.6874 40.7262 41.0154 41.3802 41.4420 41.6024 41.7491 42.0511 42.1466 42.2884 42.4829 42.7141 42.8691 43.0608 43.1439 43.3104 43.4881 43.6501 43.7432 44.1819 44.3719 44.4783 44.7025 44.9143 45.0608 45.1926 45.4301 45.4559 45.6654 45.8481 46.0452 46.2114 46.3185 46.5035 46.7698 47.0362 47.0807 47.2752 47.3721 47.8903 48.0076 48.1241 48.4296 48.5798 48.9306 49.0641 49.1177 49.3241 49.5155 49.8276 50.1304 50.3130 50.7511 50.8063 50.9567 51.3154 51.5570 51.7033 52.1210 52.1736 52.3641 52.5382 52.7808 53.0989 53.2560 53.4445 53.6279 54.0592 54.2425 54.6484 54.7830 55.1826 55.4313 55.7108 56.1725 56.5745 56.9532 57.1708 57.2470 57.3411 57.4945 57.7962 57.8208 58.2316 58.5850 58.8703 59.0993 59.2193 59.6175 59.8882 60.1148 60.5142 60.7205 60.9931 61.2981 61.3563 61.9840 62.4052 62.6444 63.2862 63.4969 63.6261 63.8245 64.5787 64.8058 65.0723 65.2196 65.4164 65.6085 66.5977 66.7390 66.8744 66.9576 67.1953 67.4731 67.4909 67.6898 67.8280 68.0983 68.3265 68.6985 69.1166 69.4154 69.7889 70.2191 70.3152 71.3300 72.0285 72.2446 72.8415 73.1912 73.4641 73.6334 73.8843 74.1812 74.6832 74.8881 75.0446 75.2464 75.7712 75.9275 76.1487 76.3777 76.6326 76.7033 77.0014 77.0878 77.1288 77.2556 77.7915 77.9380 78.1384 78.3109 78.5704 78.9723 79.1078 79.1710 79.2282 79.4600 79.5469 79.7130 79.7643 79.9602 80.1380 80.4675 80.5473 80.6429 81.1527 81.3766 81.6124 81.9540 81.9617 82.1305 82.2518 82.6803 82.7760 82.9669 83.0158 83.2594 83.7184 83.8502 84.0584 84.3919 84.4914 84.6781 84.7802 84.8157 85.1005 85.2958 85.4131 85.6227 85.7814 85.8744 85.9190 86.0652 86.2362 86.3298 86.4851 86.7926 87.0613 87.1625 87.3243 87.6593 87.8629 88.0059 88.3567 88.4682 88.6533 88.6817 88.7941 88.9081 89.1415 89.1817 89.3289 89.5626 89.6007 89.6809 89.7868 89.8857 90.1481 90.4137 90.6060 90.7300 91.0043 91.2240 91.3583 91.4455 91.5293 92.0036 92.2297 92.3750 92.5339 92.5795 92.7856 93.0401 93.0920 93.1526 93.4913 93.6277 93.7872 93.9693 94.0484 94.1668 94.3673 94.4582 94.5192 94.6961 95.0541 95.1347 95.3319 95.4093 95.6964 95.9045 96.0311 96.2244 96.5948 96.6860 96.6925 97.0321 97.1410 97.3802 97.4631 97.7134 97.9094 98.0911 98.2844 98.4159 98.4955 98.7452 98.8340 99.0206 99.4563 99.5799 99.6923 100.0492 100.2029 100.5033 100.7795 100.9334 101.3940 101.7119 101.8809 102.1238 102.4175 102.6931 102.9281 103.1376 103.3117 103.6275 104.0277 104.2074 104.3362 104.3801 104.7503 104.8170 105.4110 105.4444 105.5548 105.5958 105.7817 105.8775 106.1194 106.1598 106.3177 106.5013 106.8428 107.0380 107.1548 107.2955 107.4507 107.5205 107.6187 107.9370 108.0755 108.2761 108.5240 108.8900 109.1370 109.2268 109.7101 109.9269 110.1396 110.2718 110.6724 110.7874 110.8724 111.2117 111.5924 111.9800 112.1244 112.5626 112.6549 113.0059 113.2662 113.4449 113.8270 113.9974 114.2521 114.7896 114.9179 115.1501 115.2622 115.4836 115.8603 115.9199 116.2611 116.4869 116.7510 117.0339 117.1515 117.4653 117.5932 117.6804 117.8094 118.2319 118.3177 118.4667 118.6183 118.6673 118.9841 119.1977 119.3107 119.5569 119.7733 119.8799 120.0725 120.2232 120.3981 120.5239 120.7753 120.9252 121.2295 122.0233 122.0901 122.5290 122.7360 123.0581 123.2054 123.7436 124.6804 124.7708 125.0153 125.1596 125.9932 126.2226 126.4148 126.6732 127.4712 128.4355 128.5121 128.9604 129.3164 129.4321 129.4620 129.7804 129.9238 130.6242 130.8964 131.1267 131.3643 131.5570 131.8172 132.1955 132.2409 132.3474 132.5344 132.9278 133.2981 133.5796 133.6286 133.7798 134.1817 134.4010 135.0616 135.1744 135.5414 136.4288 136.8554 137.0397 137.2162 137.6841 137.7514 137.8517 138.3667 138.9119 139.2382 139.8196 140.3989 141.1431 141.7187 142.3446 142.4706 142.6073 143.0978 143.2731 143.6344 143.9523 144.0444 144.3878 144.8228 144.8415 145.3590 145.6590 145.9582 146.1894 146.5186 146.8937 147.1125 147.4430 147.6371 147.7927 148.5443 149.0055 149.1904 149.4208 149.5102 149.9130 150.2195 150.4241 150.9314 151.0129 151.1359 151.5762 151.9637 152.0760 152.6668 152.8595 153.8876 154.2935 154.6035 154.9190 155.1513 156.0803 156.2383 156.7999 157.1474 157.4690 158.0644 158.9979 159.0328 159.7151 160.7198 160.8551 161.2660 162.1387 162.5865 163.2451 164.8955 166.2369 167.5355 168.1970 168.5498 169.5292 170.0313 170.6082 170.8304 171.5949 173.4317 176.3053 177.5402 178.1772 181.0294 182.2688 183.4738 185.6571 186.1961 186.5640 187.8524 188.2477 188.5192 188.8401 190.7621 192.3863 194.6462 195.7679 197.2524 201.7442 205.1925 205.6213 246.1836 261.5186 262.3648 561.1824 618.4669 625.6495 629.9556 632.3733 632.7748 633.8632 634.9031 635.2403 635.5487 637.4780 638.0461 638.6623 642.9440 648.2131 655.1199 658.1663 890.4666 905.1167 1199.0205 1210.1846 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 S O O N N 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 0.050995 -0.287310 -0.547916 -0.048975 -0.320410 0.089177 0.302704 0.026270 -0.040784 0.145134 -0.170166 -0.163041 -0.231321 0.306069 -0.156197 -0.255489 -0.178002 -0.131882 -0.163042 -0.128634 -0.136915 0.127379 0.153157 0.113177 0.118884 0.113148 0.159032 0.154764 0.152412 0.145964 0.158308 0.160109 0.161685 0.159463 0.162253 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 S O O N N 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 15.9490 8.2873 8.5479 7.0490 7.3204 5.9108 5.6973 5.9737 6.0408 5.8549 6.1702 6.1630 6.2313 5.6939 6.1562 6.2555 6.1780 6.1319 6.1630 6.1286 6.1369 0.8726 0.8468 0.8868 0.8811 0.8869 0.8410 0.8452 0.8476 0.8540 0.8417 0.8399 0.8383 0.8405 0.8377 16.0000 8.0000 8.0000 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 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 0.0510 -0.2873 -0.5479 -0.0490 -0.3204 0.0892 0.3027 0.0263 -0.0408 0.1451 -0.1702 -0.1630 -0.2313 0.3061 -0.1562 -0.2555 -0.1780 -0.1319 -0.1630 -0.1286 -0.1369 0.1274 0.1532 0.1132 0.1189 0.1131 0.1590 0.1548 0.1524 0.1460 0.1583 0.1601 0.1617 0.1595 0.1623 2.6040 2.0961 1.9633 3.1030 3.0163 3.5702 4.1004 3.7900 3.8384 3.8183 3.8819 3.8810 3.9936 4.1132 3.8805 4.0177 3.9011 3.8969 3.8978 3.8827 3.8645 1.0294 0.9885 0.9992 0.9912 0.9956 1.0007 1.0011 0.9988 1.0108 0.9929 0.9905 0.9879 0.9891 0.9877 2.6040 2.0961 1.9633 3.1030 3.0163 3.5702 4.1004 3.7900 3.8384 3.8183 3.8819 3.8810 3.9936 4.1132 3.8805 4.0177 3.9011 3.8969 3.8978 3.8827 3.8645 1.0294 0.9885 0.9992 0.9912 0.9956 1.0007 1.0011 0.9988 1.0108 0.9929 0.9905 0.9879 0.9891 0.9877 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1659 1.2174 0.8608 1.1452 1.8406 0.9108 1.2801 0.8966 1.1893 1.6337 1.3220 1.3574 0.9301 0.9995 0.9671 1.2942 1.2938 1.3123 0.9815 0.9791 0.9773 1.4169 0.9976 1.4364 0.9889 1.4586 0.9753 1.4853 0.9823 1.3990 0.9930 1.4032 0.9816 1.3642 0.9826 0.9835 0.9837 0 8 0 13 1 7 1 13 2 6 3 5 3 6 3 10 4 9 4 13 5 11 5 12 6 7 7 21 7 22 8 9 8 14 9 15 10 23 10 24 10 25 11 16 11 26 12 17 12 27 14 18 14 28 15 19 15 29 16 20 16 30 17 20 17 31 18 19 18 32 19 33 20 34 -0.019602944 -1276.399547647025 -3.31782 4.19492 0.87710 -8.48519 6.89610 -1.58909 -3.94907 5.33336 1.38429 2.28271 5.80218