Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O 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 1 2 3 3 3 3 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 5 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:1.0483,-.8876,.158;1.7618,2.1147,-1.3397;1.7192,1.0835,.2842;-.857,-2.8752,-.3341;3.1224,.838,1.0176;.8491,1.6699,1.4868;-1.6917,-2.1019,-2.2584;-.4441,-.6137,-.8747;-1.4714,.2499,-.1861;-1.0567,-1.9503,-1.245;-1.9628,-.0784,1.0753;-1.9215,1.4025,-.8181;-2.8873,.7453,1.6961;-2.8485,2.2278,-.1937;-3.3299,1.9027,1.0652;-1.4362,-4.1816,-.5433;-1.1058,-5.0231,.6606;4.2938,.5129,.2589;.5018,3.0577,1.5764;-.1288,-.1354,-1.8036;-1.61,-.9656,1.5863;-1.5387,1.6628,-1.7965;-3.2601,.4872,2.6786;-3.1866,3.1274,-.6909;-4.0455,2.5482,1.5573;-2.5148,-4.0793,-.6695;-1.0209,-4.6138,-1.4549;-.0297,-5.1376,.7908;-1.5272,-4.602,1.5732;-1.5322,-6.0163,.5235;5.1034,.3944,.9736;4.542,1.3128,-.4381;4.1659,-.4193,-.2927;1.3794,3.6685,1.7854;-.201,3.1416,2.4009;.0264,3.4069,.6609; 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 1124 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 860 ENuc 2027.6043159976 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 7.065e-06 Time for diagonalization 0.290 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.448 sec 16 16 15 8 8 8 8 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 1 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:1.0483,-.8876,.158;1.7618,2.1147,-1.3397;1.7192,1.0835,.2842;-.857,-2.8752,-.3341;3.1224,.838,1.0176;.8491,1.6699,1.4868;-1.6917,-2.1019,-2.2584;-.4441,-.6137,-.8747;-1.4714,.2499,-.1861;-1.0567,-1.9503,-1.245;-1.9628,-.0784,1.0753;-1.9215,1.4025,-.818;-2.8873,.7453,1.6961;-2.8485,2.2278,-.1937;-3.3299,1.9027,1.0652;-1.4362,-4.1816,-.5433;-1.1058,-5.0231,.6606;4.2938,.5129,.2589;.5018,3.0577,1.5764;-.1288,-.1354,-1.8036;-1.61,-.9656,1.5863;-1.5387,1.6628,-1.7965;-3.2601,.4872,2.6786;-3.1866,3.1274,-.6909;-4.0455,2.5482,1.5573;-2.5148,-4.0793,-.6695;-1.0209,-4.6138,-1.4549;-.0297,-5.1376,.7908;-1.5272,-4.602,1.5732;-1.5322,-6.0163,.5235;5.1034,.3944,.9736;4.542,1.3128,-.4381;4.1659,-.4193,-.2927;1.3794,3.6685,1.7854;-.201,3.1416,2.4009;.0264,3.4069,.6609; 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" 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:1.0483,-.8876,.158;1.7618,2.1147,-1.3397;1.7192,1.0835,.2842;-.857,-2.8752,-.3341;3.1224,.838,1.0176;.8491,1.6699,1.4868;-1.6917,-2.1019,-2.2584;-.4441,-.6137,-.8747;-1.4714,.2499,-.1861;-1.0567,-1.9503,-1.245;-1.9628,-.0784,1.0753;-1.9215,1.4025,-.8181;-2.8873,.7453,1.6961;-2.8485,2.2278,-.1937;-3.3299,1.9027,1.0652;-1.4362,-4.1816,-.5433;-1.1058,-5.0231,.6606;4.2938,.5129,.2589;.5018,3.0577,1.5764;-.1288,-.1354,-1.8036;-1.61,-.9656,1.5863;-1.5387,1.6628,-1.7965;-3.2601,.4872,2.6786;-3.1866,3.1274,-.6909;-4.0455,2.5482,1.5573;-2.5148,-4.0793,-.6695;-1.0209,-4.6138,-1.4549;-.0297,-5.1376,.7908;-1.5272,-4.602,1.5732;-1.5322,-6.0163,.5235;5.1034,.3944,.9736;4.542,1.3128,-.4381;4.1659,-.4193,-.2927;1.3794,3.6685,1.7854;-.201,3.1416,2.4009;.0264,3.4069,.6609; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 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 2078 GEPOL Volume 2233.3307 GEPOL Surface-area 1198.6259 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1906.35932320 2027.60431600 -3933.96363920 -6656.24363462 2722.27999542 -0.02925031 -3807.33751786 1900.97819466 2.00283072 84.000065138663 84.000065138663 168.000130277326 -128.470986252931 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.9399 -2419.4796 -2103.1710 -525.0267 -524.5588 -524.5284 -523.4170 -283.7791 -281.3864 -281.1681 -281.0016 -280.9681 -280.3188 -279.8260 -279.8193 -279.7757 -279.7649 -279.7513 -279.2779 -219.4849 -218.0655 -184.4495 -163.7910 -163.7133 -163.5639 -162.3723 -162.2186 -162.2141 -134.1836 -134.1745 -134.1389 -33.9924 -32.7595 -31.6655 -31.4533 -27.0973 -25.8505 -24.4489 -24.1130 -23.6316 -23.1507 -22.4477 -22.0228 -21.7785 -20.6185 -19.6280 -19.2128 -18.5994 -18.2856 -17.3433 -17.0419 -16.7241 -16.6203 -16.3040 -16.0042 -15.8373 -15.5615 -15.3397 -15.0774 -14.9622 -14.6739 -14.5326 -14.1818 -13.9647 -13.7294 -13.5900 -13.1962 -13.0257 -12.5909 -12.4846 -12.3449 -12.3003 -12.0117 -11.8901 -11.7174 -11.4034 -11.3246 -11.1537 -10.7036 -10.0504 -9.6370 -9.2973 -9.2446 -9.0783 1.0684 1.5369 1.8104 2.3176 2.6649 3.1402 3.4212 3.5383 3.6912 4.0471 4.1626 4.2743 4.4098 4.6809 4.8120 4.9604 5.1349 5.2998 5.3902 5.4149 5.5324 5.6630 5.7860 5.8147 5.9021 5.9511 6.0199 6.1100 6.1503 6.5015 6.6013 6.9686 7.1893 7.3158 7.4925 7.6559 7.8094 7.9109 8.1161 8.2272 8.2757 8.3696 8.4549 8.7460 8.8094 8.9443 9.0118 9.0696 9.1971 9.4357 9.5927 9.8547 10.0247 10.0855 10.1233 10.4056 10.5972 10.7714 11.0174 11.0414 11.1766 11.2833 11.3892 11.5279 11.7755 11.9207 12.0442 12.2357 12.3112 12.5328 12.6950 12.7397 12.9366 13.0300 13.1735 13.2303 13.3152 13.5545 13.5792 13.7244 13.8240 13.9767 14.1449 14.1741 14.2763 14.4375 14.4864 14.5685 14.6598 14.7698 14.8728 14.9214 15.1858 15.2803 15.3761 15.4337 15.5548 15.6745 15.7134 15.9068 15.9964 16.1200 16.2142 16.3779 16.4853 16.6607 16.9399 17.0336 17.1775 17.3654 17.4480 17.5530 17.8637 18.1131 18.3338 18.4742 18.7363 18.9743 19.0019 19.2078 19.3135 19.5003 19.7784 20.1493 20.2250 20.3527 20.8344 20.8879 20.9050 21.0331 21.1607 21.2292 21.5035 21.8579 21.9124 22.2172 22.3126 22.6049 22.7436 22.8493 23.1334 23.3095 23.5102 23.7577 23.8551 24.1170 24.1774 24.6119 24.7699 24.7955 24.9373 25.2556 25.4538 25.6460 25.7442 26.1161 26.3393 26.5374 26.7042 26.7483 26.7633 26.9458 27.2155 27.7332 27.7517 28.0010 28.0978 28.2481 28.3922 28.5513 28.6418 28.8654 29.0365 29.1856 29.3682 29.5690 29.6228 29.9108 30.0619 30.2134 30.5240 30.6326 30.7560 30.8315 30.8966 31.2758 31.4349 31.5870 31.8971 31.9556 32.0076 32.4084 32.5426 32.8244 32.9105 33.0692 33.2311 33.3070 33.5313 33.7564 33.8227 34.1889 34.3652 34.4533 34.7040 34.9271 35.1824 35.3606 35.4274 35.8021 36.0305 36.2547 36.5968 36.7760 36.9172 36.9520 37.4042 37.7024 37.8920 38.0369 38.1658 38.3934 38.5890 38.9714 39.0808 39.3613 39.5557 39.7725 39.8856 40.0730 40.1722 40.2860 40.4773 40.7575 40.9589 41.0431 41.2105 41.3726 41.4673 41.5461 41.6171 41.7295 41.8312 41.9351 42.2681 42.3868 42.4206 42.4561 42.6769 42.8991 42.9272 43.1397 43.3729 43.5964 43.7185 44.1149 44.1218 44.3102 44.3665 44.5175 44.6204 44.6578 44.8005 44.9740 45.1640 45.3147 45.3692 45.6895 45.7950 46.0409 46.0843 46.4608 46.6274 46.7316 46.8526 47.2799 47.4526 47.6277 47.9960 48.1311 48.2875 48.4913 48.7216 48.8018 49.0222 49.1731 49.5652 49.7405 50.0512 50.2356 50.4567 50.5261 50.8937 51.0484 51.4406 51.5163 51.9450 52.1115 52.2928 52.4067 52.7857 53.0507 53.3078 53.6721 54.1932 54.3395 54.6113 54.7206 54.8236 55.1207 55.5943 55.6913 55.9400 56.1895 56.4390 56.8178 56.8626 57.3209 57.6251 57.7018 58.1352 58.2424 58.5439 58.6068 58.8867 59.0132 59.4449 59.7012 60.0839 60.2588 60.5509 60.7710 60.9047 61.5856 61.8899 62.1387 62.2048 62.3206 62.8458 63.3404 63.4059 63.5721 64.4007 64.5767 64.7479 65.1451 65.2380 65.3599 66.0432 66.1754 66.3513 66.7769 67.0456 67.2869 67.4042 67.7240 67.8874 68.4181 68.9728 69.6372 69.9323 70.0552 70.4774 71.0897 71.2655 71.5746 71.7373 72.0014 72.1065 72.2483 72.4386 72.6238 73.0489 73.2715 73.4214 73.6876 74.4283 74.9854 75.1567 75.5572 75.6236 75.8647 76.0778 76.4060 76.5731 76.7756 77.0038 77.5748 77.7306 77.8849 78.1361 78.3799 78.6188 78.9351 79.0030 79.0248 79.2425 79.4056 79.5580 79.6555 79.7226 80.1340 80.4225 80.5680 80.8710 80.9943 81.3559 81.5909 81.6677 81.9767 82.1275 82.1731 82.4788 82.7708 82.8086 83.0154 83.4231 83.6438 83.6713 83.8907 83.9932 84.2516 84.4003 84.5510 84.8383 85.0780 85.2030 85.2997 85.5429 85.7438 85.8237 85.8890 86.2272 86.5379 86.6484 86.7683 86.8870 87.0146 87.2797 87.3310 87.5513 87.7548 88.0471 88.2454 88.4906 88.8704 88.9715 89.2164 89.3268 89.4110 89.6007 89.7070 89.7958 89.9572 90.0809 90.4772 90.5662 91.0213 91.1149 91.9644 92.2939 92.6649 92.7848 92.9011 93.0344 93.2402 93.4577 93.6129 93.7073 93.9487 94.0678 94.1897 94.5046 94.5473 94.6583 94.9347 95.0467 95.7334 96.2235 96.4701 96.5561 96.6915 96.9093 96.9938 97.2749 97.3756 97.5323 97.6693 97.9967 98.1920 98.5069 98.5434 98.7076 98.9328 99.3310 99.6051 99.8238 100.0817 100.1484 100.5788 101.0178 101.0659 101.3449 101.4127 101.5085 101.7542 101.9640 102.2501 102.4476 102.6974 102.8022 103.0268 103.1863 103.4641 103.6269 104.0078 104.2711 104.9998 105.4477 105.7009 105.8093 105.9441 106.0425 106.2297 106.3027 106.5242 106.6738 106.9838 107.0533 107.2520 107.3419 107.4147 107.5225 107.9085 108.0579 108.3190 108.5016 109.0764 109.2876 109.5887 110.0247 110.1264 110.3093 110.6749 110.7364 110.8943 111.5185 111.5621 111.8086 112.2036 112.6748 112.8618 112.9279 113.3832 113.5273 113.6461 113.9395 114.2167 114.4501 114.5338 114.7687 114.8594 115.3202 115.3883 115.7834 116.0023 116.5115 116.6639 116.8261 117.2948 117.3742 117.4741 117.6999 117.9008 118.1568 118.3296 118.4636 118.5629 119.1590 119.2228 119.2785 119.4490 119.6750 119.7167 120.2189 120.7574 121.1350 121.1461 121.2103 121.7760 122.0567 122.3253 122.9061 123.7376 124.0608 124.7255 125.0170 125.5968 125.7665 126.0457 126.3763 126.4465 126.6384 126.8903 126.9894 127.1989 127.5533 128.2180 129.2914 129.4643 129.5158 129.9904 130.6797 131.1937 132.0108 132.3963 132.6614 132.8140 133.0132 133.2071 133.4687 133.7004 134.0361 134.1904 134.5739 135.5820 136.7255 136.8158 137.0779 137.1668 137.3087 137.7158 137.8823 138.2351 138.3303 138.6785 138.7494 139.2804 139.3973 139.4372 139.8889 140.0164 140.4834 141.7216 142.0935 142.6805 142.8973 143.2105 143.3905 144.0725 144.3297 144.8938 144.9761 145.1513 145.2798 145.5828 146.3035 146.9215 147.0116 147.4499 147.5978 147.7592 148.1073 148.2148 148.2440 148.4256 148.7232 148.7938 149.2250 149.5474 150.4807 150.7762 151.1950 151.4756 151.8858 152.4132 152.6729 152.8056 153.0701 153.1279 153.6092 154.4756 154.6538 154.8279 155.1377 155.3685 155.4609 155.5496 156.5976 157.1948 157.5277 157.9107 158.9189 159.1726 159.7694 161.0375 161.6177 161.9279 162.4362 163.0625 165.0317 165.9176 166.5439 167.1279 167.8460 168.3016 168.8380 169.0233 170.6206 170.9246 172.0268 172.4405 172.9588 173.2646 176.0879 178.7024 179.4803 180.6812 182.3889 182.7627 184.0563 184.4054 184.9008 185.3206 186.3440 187.1443 187.2828 187.6098 188.2459 188.6563 188.9815 189.4099 189.8214 190.3851 190.9149 191.0402 191.8235 192.3032 193.3503 194.2617 195.8100 196.7739 197.0584 197.9172 200.0600 200.9300 204.9299 205.8295 211.3933 218.7802 231.1255 246.7388 247.9116 248.8760 256.7174 258.6491 262.3977 432.1531 521.2914 532.5202 621.7914 629.4646 632.5975 634.8810 636.0931 637.1187 637.8998 642.0412 643.7566 643.8898 646.6245 659.0454 1198.2638 1200.7174 1201.8001 1209.0669 -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 S S P O O O O 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 -0.152250 -0.445160 0.668192 -0.272697 -0.362190 -0.338206 -0.465920 0.134038 0.031641 0.416221 -0.187396 -0.226017 -0.155597 -0.139726 -0.163815 0.028552 -0.251817 -0.108500 -0.125967 0.128867 0.137947 0.136226 0.161125 0.160464 0.161815 0.103174 0.108298 0.089553 0.090737 0.092572 0.131391 0.114254 0.113209 0.144670 0.132467 0.109847 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 S S P O O O O 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 16.1523 16.4452 14.3318 8.2727 8.3622 8.3382 8.4659 5.8660 5.9684 5.5838 6.1874 6.2260 6.1556 6.1397 6.1638 5.9714 6.2518 6.1085 6.1260 0.8711 0.8621 0.8638 0.8389 0.8395 0.8382 0.8968 0.8917 0.9104 0.9093 0.9074 0.8686 0.8857 0.8868 0.8553 0.8675 0.8902 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.1523 -0.4452 0.6682 -0.2727 -0.3622 -0.3382 -0.4659 0.1340 0.0316 0.4162 -0.1874 -0.2260 -0.1556 -0.1397 -0.1638 0.0286 -0.2518 -0.1085 -0.1260 0.1289 0.1379 0.1362 0.1611 0.1605 0.1618 0.1032 0.1083 0.0896 0.0907 0.0926 0.1314 0.1143 0.1132 0.1447 0.1325 0.1098 2.3330 2.0029 5.4019 2.1500 2.0894 2.0724 2.0417 3.8135 3.3744 4.1812 3.9435 3.9760 3.9194 3.8722 3.8970 3.8415 3.9740 3.8431 3.8222 1.0491 1.0230 1.0154 0.9903 0.9906 0.9888 0.9965 0.9952 1.0027 1.0019 1.0070 0.9915 1.0022 0.9924 0.9931 0.9885 0.9973 2.3330 2.0029 5.4019 2.1500 2.0894 2.0724 2.0417 3.8135 3.3744 4.1812 3.9435 3.9760 3.9194 3.8722 3.8970 3.8415 3.9740 3.8431 3.8222 1.0491 1.0230 1.0154 0.9903 0.9906 0.9888 0.9965 0.9952 1.0027 1.0019 1.0070 0.9915 1.0022 0.9924 0.9931 0.9885 0.9973 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1422 0.9927 1.7965 1.1661 1.1788 1.2297 0.8448 0.8658 0.8502 1.9048 0.8819 0.9559 1.0059 1.2842 1.3103 1.4672 0.9934 1.4362 1.0053 1.3936 0.9832 1.4086 0.9879 0.9826 0.9786 0.9823 0.9820 0.9893 0.9897 0.9862 0.9759 0.9811 0.9716 0.9774 0.9755 0.9735 0 2 0 7 1 2 2 4 2 5 3 9 3 15 4 17 5 18 6 9 7 8 7 9 7 19 8 10 8 11 10 12 10 20 11 13 11 21 12 14 12 22 13 14 13 23 14 24 15 16 15 25 15 26 16 27 16 28 16 29 17 30 17 31 17 32 18 33 18 34 18 35 -0.019427172 -1906.378750370035 -6.47832 6.57108 0.09275 -7.16310 6.74802 -0.41508 6.39479 -4.84856 1.54623 1.60366 4.07617