Orca 5.0.4 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 36 37 S S P O O 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 H H H H H H 1 1 2 3 3 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 5 5 5 5 5 5 247.20956099999984 AuxInfo=1/0/N:12,13,15,10,11,8,9,14,6,7,5,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(14,15)/CRV:11.1,13.4/rA:38nSSP4OO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s6;s7;s8;s9;s4;s14;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:1.4092,1.1794,1.3311;-.2498,-1.5614,.4937;-.4749,.4618,.8678;-.8534,1.0352,-.5813;-1.4345,.8056,1.9523;2.3993,.7487,-.1797;-1.9988,-2.1591,.6387;3.3048,-.4344,.1432;-2.954,-1.5292,-.3677;3.1479,1.9969,-.6125;-1.9091,-3.6727,.5239;4.0886,-.9218,-1.0678;-2.5759,-1.6825,-1.8308;-1.216,2.4255,-.7457;-2.0495,2.5441,-1.9943;1.6947,.4673,-.9649;-2.3223,-1.8991,1.647;2.6969,-1.2554,.529;3.9925,-.1541,.9455;-3.927,-1.9979,-.192;-3.0948,-.4738,-.1283;3.8603,2.3207,.1479;2.4639,2.82,-.8152;3.7052,1.7993,-1.5289;-1.5235,-3.9933,-.4438;-2.907,-4.0971,.6437;-1.2736,-4.0981,1.3002;4.6348,-1.8329,-.8231;4.8175,-.1879,-1.4113;3.4249,-1.1506,-1.9035;-1.6199,-1.2111,-2.0569;-3.3295,-1.2132,-2.4635;-2.5084,-2.7289,-2.1293;-.3013,3.017,-.8204;-1.7759,2.772,.1246;-2.9551,1.9404,-1.9227;-2.3474,3.5838,-2.1292;-1.4939,2.2367,-2.8802; 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 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 820 ENuc 1581.9533563961 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 1.348e-04 Time for diagonalization 0.278 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.244 sec Total time needed 0.524 sec 16 16 15 8 8 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 1 1 1 1 1 1 247.20956099999984 AuxInfo=1/0/N:12,13,15,10,11,8,9,14,6,7,5,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(14,15)/CRV:11.1,13.4/rA:38nSSP4OO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s6;s7;s8;s9;s4;s14;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:1.4092,1.1794,1.3311;-.2498,-1.5614,.4937;-.4749,.4618,.8678;-.8534,1.0352,-.5813;-1.4345,.8056,1.9523;2.3993,.7487,-.1797;-1.9988,-2.1591,.6387;3.3048,-.4344,.1432;-2.954,-1.5292,-.3677;3.1479,1.9969,-.6125;-1.9091,-3.6727,.5239;4.0886,-.9218,-1.0678;-2.5759,-1.6825,-1.8308;-1.216,2.4255,-.7457;-2.0495,2.5441,-1.9943;1.6947,.4673,-.9649;-2.3223,-1.8991,1.647;2.6969,-1.2554,.529;3.9925,-.1541,.9455;-3.927,-1.9979,-.192;-3.0948,-.4738,-.1283;3.8603,2.3207,.1479;2.4639,2.82,-.8152;3.7052,1.7993,-1.5289;-1.5235,-3.9933,-.4438;-2.907,-4.0971,.6437;-1.2736,-4.0981,1.3002;4.6348,-1.8329,-.8231;4.8175,-.1879,-1.4113;3.4249,-1.1506,-1.9035;-1.6199,-1.2111,-2.0569;-3.3295,-1.2132,-2.4635;-2.5084,-2.7289,-2.1293;-.3013,3.017,-.8204;-1.7759,2.772,.1246;-2.9551,1.9404,-1.9227;-2.3474,3.5838,-2.1292;-1.4939,2.2367,-2.8802; 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" 247.20956099999984 AuxInfo=1/0/N:12,13,15,10,11,8,9,14,6,7,5,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(14,15)/CRV:11.1,13.4/rA:38nSSP4OO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s6;s7;s8;s9;s4;s14;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:1.4092,1.1794,1.3311;-.2498,-1.5614,.4937;-.4749,.4618,.8678;-.8534,1.0352,-.5813;-1.4345,.8056,1.9523;2.3993,.7487,-.1797;-1.9988,-2.1591,.6387;3.3048,-.4344,.1432;-2.954,-1.5292,-.3677;3.1479,1.9969,-.6125;-1.9091,-3.6727,.5239;4.0886,-.9218,-1.0678;-2.5759,-1.6825,-1.8308;-1.216,2.4255,-.7457;-2.0495,2.5441,-1.9943;1.6947,.4673,-.9649;-2.3223,-1.8991,1.647;2.6969,-1.2554,.529;3.9925,-.1541,.9455;-3.927,-1.9979,-.192;-3.0948,-.4738,-.1283;3.8603,2.3207,.1479;2.4639,2.82,-.8152;3.7052,1.7993,-1.5289;-1.5235,-3.9933,-.4438;-2.907,-4.0971,.6437;-1.2736,-4.0981,1.3002;4.6348,-1.8329,-.8231;4.8175,-.1879,-1.4113;3.4249,-1.1506,-1.9035;-1.6199,-1.2111,-2.0569;-3.3295,-1.2132,-2.4635;-2.5084,-2.7289,-2.1293;-.3013,3.017,-.8204;-1.7759,2.772,.1246;-2.9551,1.9404,-1.9227;-2.3474,3.5838,-2.1292;-1.4939,2.2367,-2.8802; 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 2214 GEPOL Volume 2033.0955 GEPOL Surface-area 1122.3969 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1683.31498922 1581.95335640 -3265.26834562 -5461.70732723 2196.43898161 -0.02812677 -3361.86450254 1678.54951331 2.00283904 73.000007690694 73.000007690694 146.000015381387 -109.974572851312 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.6073 -2420.5804 -2102.7129 -524.3640 -522.7086 -281.1508 -280.8118 -280.7908 -279.4925 -279.4702 -279.3370 -279.2975 -279.2464 -279.0949 -279.0312 -219.1663 -219.1384 -184.0230 -163.4682 -163.4497 -163.3809 -163.3537 -163.2634 -163.2249 -133.7630 -133.7467 -133.7047 -32.1990 -29.9007 -25.8752 -25.7128 -24.2087 -23.4960 -23.2720 -22.6783 -22.1864 -20.5826 -20.3867 -20.1640 -18.6336 -18.2785 -17.7430 -16.4631 -15.9936 -15.7497 -15.4733 -15.2721 -15.0608 -14.7689 -14.3510 -14.1379 -13.6102 -13.4426 -13.4008 -13.1981 -13.0556 -13.0275 -12.8669 -12.6661 -12.5167 -12.3960 -12.1695 -11.7617 -11.6986 -11.5562 -11.4712 -11.3977 -11.2268 -10.8816 -10.8019 -10.4206 -9.6865 -9.2248 1.7111 2.1539 2.9673 3.1217 3.5599 3.6599 3.6822 3.9077 3.9254 4.2382 4.3058 4.5243 4.8049 4.9217 5.0744 5.2175 5.3112 5.4036 5.5846 5.7810 5.8607 5.8850 6.0878 6.1472 6.1986 6.3105 6.3181 6.5208 6.6307 6.8490 7.0219 7.1491 7.2297 7.3047 7.5335 7.6260 7.7200 7.9592 8.0517 8.0823 8.3600 8.4578 8.6169 8.7750 8.8998 9.0226 9.1672 9.2657 9.5700 9.6287 9.7127 9.8743 10.0602 10.2376 10.7796 10.9868 11.1278 11.1651 11.4687 11.6142 11.8335 12.1685 12.1887 12.4663 12.5731 12.8695 12.9168 13.0398 13.1446 13.2116 13.2429 13.4698 13.5917 13.8390 13.9066 13.9687 13.9825 14.0536 14.1766 14.3411 14.4803 14.5400 14.6095 14.7106 14.7735 14.8548 14.9207 14.9732 15.0611 15.1253 15.3897 15.4653 15.5468 15.5991 15.7085 16.0041 16.0801 16.1354 16.3619 16.5602 16.5930 16.7138 16.7254 17.0705 17.2674 17.3714 17.4803 17.8011 17.8974 18.1860 18.3762 18.4991 18.8050 19.1011 19.1951 19.3755 19.6362 19.8035 19.9747 20.1443 20.3166 20.4927 20.6142 21.1770 21.2378 21.6957 21.9434 22.0700 22.4680 22.7769 22.8758 23.1129 23.4484 23.6768 23.9035 23.9838 24.3242 24.5268 24.9202 24.9591 25.2586 25.4135 25.5365 25.7182 25.9959 26.3380 26.5561 26.7862 26.8766 26.9964 27.2090 27.3837 27.6399 27.7672 27.8889 28.2207 28.3137 28.4988 28.5849 28.6359 28.9013 29.0316 29.1530 29.1908 29.4186 29.7025 30.0392 30.1443 30.1748 30.4246 30.5514 30.9496 31.0799 31.3849 31.4473 31.5852 31.8748 31.9433 32.0850 32.2983 32.4578 32.7158 32.8385 33.1341 33.2251 33.4841 33.5465 33.8353 34.0403 34.2479 34.4324 34.4876 34.5505 34.9060 35.0316 35.1351 35.2585 35.3005 35.4916 35.7925 35.9395 36.1370 36.2789 36.5981 36.7813 37.0781 37.2723 37.5939 37.7043 37.9113 38.1731 38.3988 38.5577 38.9637 39.0995 39.3421 39.5872 39.7616 40.0753 40.2055 40.3840 40.6365 40.6641 41.0197 41.1231 41.2164 41.3134 41.4742 41.5603 41.7058 41.7728 41.8933 42.0028 42.1422 42.2714 42.5165 42.5672 42.7003 42.9291 43.0261 43.0623 43.2396 43.3984 43.5274 43.7382 43.8689 44.0434 44.1550 44.3265 44.4039 44.4566 44.6448 44.7170 44.8458 45.1417 45.3474 45.5783 45.7248 45.8724 45.9480 46.1981 46.3563 46.6012 46.7606 46.8613 47.0723 47.1945 47.3289 47.5653 47.7293 47.9910 48.0768 48.3461 48.6466 48.8642 49.2635 49.4626 49.6978 49.8699 50.2005 50.5024 50.7782 50.8270 51.0073 51.6716 51.9580 52.2246 52.8026 53.1292 53.4551 53.8487 54.1381 54.3213 54.5190 55.1354 55.1981 55.7194 56.1727 56.2547 56.6416 57.4107 57.5056 57.7166 58.1950 58.4179 58.7095 59.1501 59.2607 59.4195 59.7057 59.8405 60.2913 60.2966 60.6601 61.0383 61.4291 61.6028 62.1384 62.4381 62.7636 62.8952 63.2187 63.8094 64.1933 64.4638 64.6443 65.1514 65.6891 65.8803 65.9874 66.3522 66.5258 67.0267 67.6761 68.2405 68.4840 68.6668 69.1704 69.6190 69.7949 70.5940 70.8265 71.0155 71.2386 71.4850 71.7511 72.0054 72.1099 72.3024 72.4024 72.6035 72.9520 73.0074 73.2203 73.3341 73.7084 73.9846 74.1133 74.4076 74.6743 75.0260 75.0316 75.3799 75.7789 75.9156 76.8420 76.9408 77.4045 77.7554 78.2798 78.5375 78.9925 79.1420 79.2339 79.4479 79.6198 79.8493 80.0029 80.1013 80.7457 80.7713 80.8894 81.0045 81.1720 81.4208 81.8078 81.8620 82.3783 82.5619 82.6758 82.9202 82.9413 83.1207 83.2495 83.5128 83.6745 83.7194 84.2403 84.4227 84.6384 84.8510 85.0640 85.1809 85.2776 85.5457 85.8342 85.9521 86.2684 86.3833 86.5377 86.6666 86.9902 87.2039 87.3374 87.3831 87.6204 87.7103 88.0755 88.2750 88.4528 88.7499 89.0404 89.2022 89.2475 89.3861 89.4573 89.6217 89.7149 89.9400 89.9964 90.2239 90.5106 90.5292 90.9055 91.1098 91.3183 91.4406 91.8432 92.5179 92.7810 92.9098 93.3813 93.7411 93.9869 94.0428 94.2836 94.4446 94.5983 94.8218 94.9878 95.1243 95.3634 95.5368 95.8686 96.4130 97.1688 97.2251 97.4285 97.6476 97.8350 98.0185 98.3102 98.4687 98.7030 98.8888 99.0093 99.2230 99.4039 99.5316 99.8625 100.0299 100.2192 100.8691 101.2249 101.3474 101.5368 101.7495 102.0536 102.0653 102.1901 102.3770 102.6316 102.8000 103.0794 103.2326 103.5136 104.0346 104.1863 104.4149 104.7501 104.9007 104.9642 105.4712 105.7541 106.1681 106.6754 106.7258 107.1586 107.3430 107.4277 107.6851 107.8340 108.1741 108.4409 108.6000 108.7215 109.0533 109.1793 109.3453 109.4057 109.6392 109.8159 109.9131 110.1435 110.2716 110.4009 110.6676 110.8334 111.0095 111.3947 111.5622 111.9355 112.1321 112.2249 112.7810 112.9772 113.0905 113.1535 113.4668 113.5856 113.7696 113.8950 114.0877 114.2771 114.3725 114.5223 114.5790 114.9404 115.1157 115.2313 115.4463 115.6273 115.8391 115.9258 115.9888 116.2208 116.4404 116.5944 116.8198 117.5605 117.6242 117.6857 117.8071 118.0927 118.3553 118.7995 118.9727 119.1165 119.2560 119.8424 120.0764 120.3594 120.7551 121.0588 121.1442 121.1828 121.5205 121.5578 122.0363 122.1450 122.4019 122.8790 123.3743 123.6186 123.7696 124.0249 124.7805 125.9577 126.1584 126.4271 126.5241 127.0092 127.1282 127.4237 127.5569 127.7876 128.1265 128.4694 128.7067 128.8171 129.3189 129.7898 129.9585 130.2391 130.2856 130.8415 131.0183 131.2636 131.6559 132.1198 132.7115 132.7903 132.8339 132.9106 133.3871 133.6209 134.0671 134.3938 134.8371 135.1382 135.4391 136.4297 136.6086 136.6987 137.0148 137.4883 137.5492 137.8452 138.3210 138.6182 138.7835 139.3424 140.0604 140.7779 141.3719 141.8202 142.2947 142.5849 142.7994 142.9282 143.1325 143.2822 143.5641 143.8197 144.0119 144.4212 145.0399 145.2094 145.4814 145.6838 145.7064 145.8288 146.0308 146.4260 147.1773 147.2892 147.7620 148.1341 148.2621 148.4059 148.5373 148.6957 149.0204 149.0660 149.3203 149.6344 149.7077 150.1729 150.3823 150.6169 150.6571 150.8209 151.1178 151.3492 151.4647 151.8793 151.9393 152.2116 152.5203 152.6471 152.7644 152.9132 153.4015 153.5408 153.7379 154.5802 155.0857 155.3256 155.6445 156.2175 156.5434 156.7364 156.9343 157.2866 157.3841 157.6818 157.9139 157.9246 158.3872 158.6970 159.4545 159.4937 159.7185 160.2642 160.5182 162.0209 163.6395 164.6230 167.1856 168.2753 170.8726 175.0575 176.1653 176.6194 176.8879 183.1127 185.8517 186.9741 187.8693 188.0007 188.6197 189.1316 189.4601 190.3502 190.6084 190.9263 191.5403 192.4962 193.6507 195.4436 195.8750 198.5537 199.8987 213.7044 218.0597 235.0440 248.3460 248.7619 256.8592 257.7085 262.6132 263.3209 446.2267 532.1953 537.5565 629.2370 629.9164 636.4804 639.5205 641.2657 645.8493 646.4568 646.8670 647.7211 647.9232 1196.2306 1203.6792 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P O O 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 H H H H H H -0.207123 -0.215328 0.744845 -0.337461 -0.664222 0.037948 0.073243 -0.090721 -0.118830 -0.281936 -0.291767 -0.281002 -0.292235 0.044424 -0.259948 0.082837 0.103258 0.072657 0.077643 0.089555 0.067453 0.100980 0.103631 0.103197 0.099753 0.101890 0.107866 0.097260 0.088012 0.086785 0.074411 0.101171 0.096562 0.098840 0.105891 0.088481 0.099330 0.092650 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 S S P O O 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 H H H H H H 16.2071 16.2153 14.2552 8.3375 8.6642 5.9621 5.9268 6.0907 6.1188 6.2819 6.2918 6.2810 6.2922 5.9556 6.2599 0.9172 0.8967 0.9273 0.9224 0.9104 0.9325 0.8990 0.8964 0.8968 0.9002 0.8981 0.8921 0.9027 0.9120 0.9132 0.9256 0.8988 0.9034 0.9012 0.8941 0.9115 0.9007 0.9074 16.0000 16.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2071 -0.2153 0.7448 -0.3375 -0.6642 0.0379 0.0732 -0.0907 -0.1188 -0.2819 -0.2918 -0.2810 -0.2922 0.0444 -0.2599 0.0828 0.1033 0.0727 0.0776 0.0896 0.0675 0.1010 0.1036 0.1032 0.0998 0.1019 0.1079 0.0973 0.0880 0.0868 0.0744 0.1012 0.0966 0.0988 0.1059 0.0885 0.0993 0.0926 2.2820 2.2855 5.3692 2.0424 1.9370 3.8254 3.8802 3.8683 3.8323 3.9533 3.9321 3.9512 3.9383 3.8336 3.9564 1.0314 1.0245 1.0185 1.0141 1.0094 1.0365 1.0014 1.0078 0.9976 1.0006 1.0006 1.0085 1.0036 1.0004 0.9991 1.0144 1.0023 1.0017 0.9931 1.0048 1.0029 1.0074 1.0013 2.2820 2.2855 5.3692 2.0424 1.9370 3.8254 3.8802 3.8683 3.8323 3.9533 3.9321 3.9512 3.9383 3.8336 3.9564 1.0314 1.0245 1.0185 1.0141 1.0094 1.0365 1.0014 1.0078 0.9976 1.0006 1.0006 1.0085 1.0036 1.0004 0.9991 1.0144 1.0023 1.0017 0.9931 1.0048 1.0029 1.0074 1.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1667 0.8940 1.1577 0.9482 1.1294 1.8014 0.8508 0.9497 0.9495 0.9912 0.9512 0.9491 1.0007 0.9312 0.9963 0.9980 0.9182 0.9865 1.0045 0.9883 0.9917 0.9841 0.9842 0.9801 0.9953 0.9956 0.9954 0.9900 0.9895 0.9957 0.9951 0.9733 0.9800 0.9788 0.9912 0.9843 0.9900 0 2 0 5 1 2 1 6 2 3 2 4 3 13 5 7 5 9 5 15 6 8 6 10 6 16 7 11 7 17 7 18 8 12 8 19 8 20 9 21 9 22 9 23 10 24 10 25 10 26 11 27 11 28 11 29 12 30 12 31 12 32 13 14 13 33 13 34 14 35 14 36 14 37 -0.018642164 -1683.333631386125 1.14313 -0.61156 0.53157 -4.91353 4.68476 -0.22877 -18.84313 16.60337 -2.23975 2.31331 5.87996