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:1.5977,1.1502,-.5437;-.6172,-1.2716,-.7918;-.204,.4771,.2302;-1.2711,1.4862,-.4061;-.2342,.3714,1.7168;2.8203,.3997,.629;-2.1684,-1.8061,.0795;4.1161,1.1853,.439;-3.0661,-2.4469,-.9744;2.9726,-1.0877,.3825;-1.8213,-2.7238,1.2357;5.2057,.7445,1.407;-4.4062,-2.8886,-.4031;-1.4655,2.8151,.1333;-2.9434,3.1033,.1712;2.4389,.5824,1.6345;-2.6596,-.9037,.4504;3.9141,2.2481,.5881;4.4698,1.0712,-.5896;-3.2363,-1.7271,-1.7773;-2.5565,-3.3047,-1.4227;3.6738,-1.5182,1.0986;3.3489,-1.285,-.622;2.0293,-1.619,.5023;-1.3611,-3.6478,.8829;-2.7212,-2.9866,1.7939;-1.1349,-2.2448,1.9314;6.0689,1.4053,1.3299;5.5527,-.2682,1.2037;4.8559,.7779,2.4402;-4.3033,-3.722,.2915;-5.0714,-3.2125,-1.2037;-4.9001,-2.0713,.1256;-.9421,3.5161,-.5176;-1.0318,2.8932,1.1317;-3.3928,3.0207,-.8186;-3.4634,2.4265,.8493;-3.102,4.1221,.5252; 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 1536.2057630763 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 1.555e-04 Time for diagonalization 0.280 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 0.526 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:1.5977,1.1502,-.5437;-.6172,-1.2716,-.7918;-.204,.4771,.2302;-1.2711,1.4862,-.4061;-.2342,.3714,1.7168;2.8203,.3997,.629;-2.1684,-1.8061,.0795;4.1161,1.1853,.439;-3.0661,-2.4469,-.9744;2.9726,-1.0877,.3825;-1.8213,-2.7238,1.2357;5.2057,.7445,1.407;-4.4062,-2.8886,-.4031;-1.4655,2.8151,.1333;-2.9434,3.1033,.1712;2.4389,.5824,1.6345;-2.6596,-.9037,.4504;3.9141,2.2481,.5881;4.4698,1.0712,-.5896;-3.2363,-1.7271,-1.7773;-2.5565,-3.3047,-1.4227;3.6738,-1.5182,1.0986;3.3489,-1.285,-.622;2.0293,-1.619,.5023;-1.3611,-3.6478,.8829;-2.7212,-2.9866,1.7939;-1.1349,-2.2448,1.9314;6.0689,1.4053,1.3299;5.5527,-.2682,1.2037;4.8559,.7779,2.4402;-4.3033,-3.722,.2915;-5.0714,-3.2125,-1.2037;-4.9001,-2.0713,.1256;-.9421,3.5161,-.5176;-1.0318,2.8932,1.1317;-3.3928,3.0207,-.8186;-3.4634,2.4265,.8493;-3.102,4.1221,.5252; 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:1.5977,1.1502,-.5437;-.6172,-1.2716,-.7918;-.204,.4771,.2302;-1.2711,1.4862,-.4061;-.2342,.3714,1.7168;2.8203,.3997,.629;-2.1684,-1.8061,.0795;4.1161,1.1853,.439;-3.0661,-2.4469,-.9744;2.9726,-1.0877,.3825;-1.8213,-2.7238,1.2357;5.2057,.7445,1.407;-4.4062,-2.8886,-.4031;-1.4655,2.8151,.1333;-2.9434,3.1033,.1712;2.4389,.5824,1.6345;-2.6596,-.9037,.4504;3.9141,2.2481,.5881;4.4698,1.0712,-.5896;-3.2363,-1.7271,-1.7773;-2.5565,-3.3047,-1.4227;3.6738,-1.5182,1.0986;3.3489,-1.285,-.622;2.0293,-1.619,.5023;-1.3611,-3.6478,.8829;-2.7212,-2.9866,1.7939;-1.1349,-2.2448,1.9314;6.0689,1.4053,1.3299;5.5527,-.2682,1.2037;4.8559,.7779,2.4402;-4.3033,-3.722,.2915;-5.0714,-3.2125,-1.2037;-4.9001,-2.0713,.1256;-.9421,3.5161,-.5176;-1.0318,2.8932,1.1317;-3.3928,3.0207,-.8186;-3.4634,2.4265,.8493;-3.102,4.1221,.5252; 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 2238 GEPOL Volume 2030.6045 GEPOL Surface-area 1132.7405 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1683.31625735 1536.20576308 -3219.52202043 -5370.62113869 2151.09911826 -0.02438733 -3361.85056416 1678.53430681 2.00284888 72.999998854901 72.999998854901 145.999997709802 -109.970180889878 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 -2420.6322 -2420.5811 -2102.7242 -524.3966 -522.7191 -281.1705 -280.7682 -280.7559 -279.5510 -279.5179 -279.2385 -279.2322 -279.2124 -279.1120 -279.0990 -219.1870 -219.1372 -184.0291 -163.4927 -163.4429 -163.4008 -163.3548 -163.2820 -163.2272 -133.7727 -133.7521 -133.7092 -32.2230 -29.8807 -25.8448 -25.7167 -24.2682 -23.5194 -23.3017 -22.5374 -22.1837 -20.7334 -20.2835 -20.1010 -18.5791 -18.2418 -17.9804 -16.2994 -15.9182 -15.8748 -15.4488 -15.2032 -14.8849 -14.6703 -14.4143 -14.2165 -13.8121 -13.5450 -13.3689 -13.1414 -13.0700 -12.9747 -12.9361 -12.6824 -12.4781 -12.4123 -12.0846 -11.6817 -11.5856 -11.5592 -11.5023 -11.3597 -11.3201 -10.9735 -10.8323 -10.4157 -9.4848 -9.4010 1.8728 2.2093 2.5885 3.2214 3.5210 3.6619 3.8424 3.9847 4.1284 4.3258 4.4567 4.5252 4.6332 4.7179 5.0862 5.1807 5.2313 5.4349 5.4612 5.6842 5.7113 5.8691 5.9273 5.9801 6.0517 6.1299 6.1776 6.3077 6.4644 6.6411 6.8664 7.0140 7.0852 7.1013 7.4432 7.6249 7.7410 7.8166 8.0193 8.1617 8.3019 8.4084 8.5357 8.8877 8.9640 9.0731 9.1851 9.3900 9.4295 9.6797 9.7801 9.9203 10.0181 10.3492 10.4212 10.6428 10.6523 10.7173 11.1283 11.5193 11.7326 12.0012 12.0687 12.4418 12.5863 12.8394 13.0000 13.1255 13.2264 13.2934 13.3646 13.4221 13.4841 13.6015 13.6784 13.7821 13.8404 13.9809 14.1194 14.1688 14.3025 14.3947 14.4649 14.6528 14.6807 14.7171 14.8168 14.8768 15.0103 15.0712 15.1481 15.2215 15.2863 15.4285 15.6183 15.6820 15.7951 15.8787 16.0200 16.1856 16.3129 16.4360 16.6460 16.9129 17.0758 17.3812 17.5563 17.6750 17.9801 18.1206 18.3360 18.5146 18.5642 18.8032 18.9261 19.2006 19.3797 19.5973 19.7645 20.0297 20.2082 20.4899 20.6228 20.9595 21.2233 21.4346 21.5956 21.9148 22.3983 22.4803 22.6608 23.0532 23.4841 23.6264 23.8170 24.2441 24.3472 24.6667 24.7161 24.8220 24.9804 25.1450 25.2505 25.5573 25.7848 25.9025 26.0188 26.3790 26.4387 26.6847 27.0955 27.2199 27.4641 27.6340 27.8505 28.0071 28.0959 28.1291 28.4856 28.6276 28.7204 29.0785 29.2028 29.3931 29.4654 29.5851 29.7854 29.8148 30.0221 30.3228 30.5166 30.6312 30.6936 31.0797 31.2728 31.4959 31.6978 31.7411 31.8736 31.9304 32.3638 32.5053 32.6191 32.7910 33.0502 33.1465 33.4491 33.4892 33.7753 33.9544 33.9914 34.1508 34.2257 34.4316 34.5729 34.8130 35.2022 35.4484 35.5062 35.6352 35.7430 35.9824 36.4860 36.5987 36.6568 36.9482 37.0608 37.3768 37.4401 37.7599 37.9840 38.0281 38.3549 38.4480 38.8620 39.2389 39.4410 39.5549 39.6679 39.7022 40.0385 40.2930 40.4603 40.5574 40.8886 41.0383 41.2021 41.3406 41.3800 41.6357 41.7484 41.8585 41.8956 42.2219 42.2752 42.2916 42.3602 42.5796 42.6133 42.7313 42.9715 43.0406 43.1428 43.3331 43.4718 43.5599 43.7461 43.8943 43.9440 44.0467 44.2695 44.4788 44.6480 44.6880 45.0182 45.0580 45.2996 45.4273 45.4948 45.6617 45.7630 45.9649 46.0055 46.2275 46.3875 46.7547 46.8094 47.3584 47.5265 47.8511 47.9352 48.0357 48.1933 48.3077 48.4512 48.6109 48.8308 49.0646 49.4792 49.8588 49.9078 50.1598 50.8770 51.2823 51.4552 51.8439 52.2020 52.4410 52.8097 53.2107 53.4401 53.9329 54.1520 54.3289 54.8587 55.0743 55.1279 55.4942 55.8165 56.4836 56.9395 57.0454 57.3806 57.5451 57.8360 58.1049 58.7666 58.8643 58.9457 59.0453 59.6362 59.7828 60.1490 60.3101 60.5973 60.7784 61.1969 61.3595 61.9524 62.3055 62.8763 63.2076 63.6092 64.1057 64.4524 64.5771 64.8590 65.7330 65.8642 65.9804 66.3494 66.4870 67.0055 67.3173 67.8733 68.5486 68.5941 68.9442 69.1678 69.2313 70.6084 70.6949 70.9382 71.1628 71.2208 71.2920 71.6351 71.8352 72.0033 72.1796 72.4206 72.5210 72.7136 72.8089 73.0579 73.1449 73.6417 73.7312 73.8911 74.1565 74.7563 75.2370 75.6309 76.1689 76.2138 76.6046 77.3533 77.3622 77.6497 78.2779 78.3372 78.9021 78.9667 79.1938 79.2691 79.3460 79.6070 79.7507 79.9844 80.5129 80.5843 80.6297 80.8868 81.2456 81.4942 81.6816 81.7404 82.0016 82.1998 82.6511 82.6694 82.8234 82.9286 83.0931 83.2586 83.3635 83.6307 83.8013 84.1627 84.3670 84.5110 84.7687 85.1547 85.2418 85.4079 85.6372 85.8581 86.0660 86.1581 86.3220 86.4232 86.4863 87.0928 87.1620 87.3262 87.4596 87.4845 87.5917 87.7148 88.0819 88.4481 88.4912 88.5851 88.8226 88.9033 89.0549 89.3824 89.7107 89.8134 89.9781 90.0977 90.3761 90.5163 90.8278 91.1128 91.2141 91.3792 91.9245 92.2919 92.5216 92.7569 92.8884 93.7694 93.8252 93.9466 94.1758 94.3469 94.4788 94.5733 94.7731 95.2259 95.4140 95.4956 95.7202 96.3003 96.5047 97.3015 97.3639 97.4397 97.8439 97.9164 98.2495 98.4767 98.6684 98.7648 98.8474 99.0861 99.2396 99.9083 99.9636 100.1628 100.2515 100.7359 100.9060 100.9735 101.3561 101.7294 101.7600 101.8912 102.2292 102.2578 102.4749 102.5458 102.7754 103.1966 103.3300 104.0534 104.1781 104.6352 104.6771 105.1117 105.1596 105.2808 105.5434 106.2356 106.4798 106.8673 107.0476 107.1883 107.3858 107.4941 107.6714 107.9039 108.1341 108.2488 108.3639 108.5670 108.9777 109.0777 109.5975 109.6650 109.8149 109.9462 109.9840 110.0447 110.4718 110.5755 110.6403 110.8875 111.2208 111.4193 111.6158 111.6500 111.9935 112.0952 112.6695 112.8138 112.9460 113.1078 113.1786 113.3544 113.5410 113.6928 113.7821 113.8447 114.1057 114.2722 114.6667 114.8239 114.8711 114.9184 115.2388 115.5021 115.6966 116.0347 116.2317 116.2692 116.4944 116.7157 116.9264 117.3454 117.6271 117.7468 118.0930 118.1244 118.7721 119.1309 119.2951 119.6202 119.7143 119.8587 120.0052 120.0951 120.9123 120.9336 121.1960 121.2722 121.4292 121.7960 121.9616 122.1893 122.5200 122.7982 123.1066 123.9841 124.0768 125.3972 125.6633 125.8670 126.0067 126.4986 127.1633 127.3036 127.4746 127.7423 127.8734 128.1256 128.4213 128.5348 128.7879 129.0155 129.6228 129.7531 130.0344 130.1092 130.1715 131.1682 131.2802 131.9857 132.1195 132.8191 132.8400 132.9447 132.9745 133.0359 133.2212 134.0058 134.1053 134.1719 134.6451 135.3566 135.5001 136.3048 136.3908 136.5983 137.1559 137.4935 137.7210 137.8055 138.4487 138.5594 138.7850 140.6443 140.6805 141.1961 141.6984 141.8484 142.7491 142.7951 142.8887 142.9939 143.1505 143.4634 143.6077 144.1411 144.1881 144.2281 145.1202 145.6688 145.7495 145.9047 145.9268 146.3408 146.4242 146.9936 147.0558 147.5603 148.1733 148.2724 148.2835 148.3827 148.5128 148.8203 148.9149 149.6702 149.7844 150.0978 150.1871 150.2649 150.3450 150.5270 150.6068 150.7804 150.9216 151.3057 151.7456 152.0792 152.1780 152.2955 152.3828 152.4581 152.7874 153.2182 153.3144 153.3999 154.6962 154.7762 155.1491 155.7530 155.8933 156.2976 156.6080 156.7106 156.7868 157.6465 157.7857 158.0629 158.1833 158.2556 158.3656 158.4749 159.3727 159.6043 160.2359 160.3415 161.8704 162.6550 164.7585 167.2579 168.3359 170.9750 174.9741 176.2525 176.6111 177.3333 181.3338 185.3575 186.7936 187.8257 188.3988 188.6416 189.5404 189.8163 189.9799 190.4007 190.8131 191.4081 192.1745 193.9405 195.5652 195.8468 197.5885 199.1759 213.0561 217.6420 235.1369 247.5911 248.9398 256.7332 257.2692 262.3482 262.7100 445.2185 531.8582 533.5527 629.1235 629.8045 636.3070 639.1701 639.2148 645.6767 645.7790 646.3907 648.1926 648.3279 1194.1619 1203.0461 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 -0.196681 -0.189265 0.751470 -0.366212 -0.654984 0.053210 0.075357 -0.094271 -0.091721 -0.279414 -0.292029 -0.290642 -0.290147 0.038953 -0.247438 0.087099 0.077289 0.082951 0.079836 0.081251 0.075483 0.106071 0.094648 0.082208 0.094883 0.104634 0.093564 0.096983 0.087744 0.087946 0.087266 0.096968 0.087291 0.104579 0.095315 0.089874 0.086951 0.092981 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 16.1967 16.1893 14.2485 8.3662 8.6550 5.9468 5.9246 6.0943 6.0917 6.2794 6.2920 6.2906 6.2901 5.9610 6.2474 0.9129 0.9227 0.9170 0.9202 0.9187 0.9245 0.8939 0.9054 0.9178 0.9051 0.8954 0.9064 0.9030 0.9123 0.9121 0.9127 0.9030 0.9127 0.8954 0.9047 0.9101 0.9130 0.9070 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 -0.1967 -0.1893 0.7515 -0.3662 -0.6550 0.0532 0.0754 -0.0943 -0.0917 -0.2794 -0.2920 -0.2906 -0.2901 0.0390 -0.2474 0.0871 0.0773 0.0830 0.0798 0.0813 0.0755 0.1061 0.0946 0.0822 0.0949 0.1046 0.0936 0.0970 0.0877 0.0879 0.0873 0.0970 0.0873 0.1046 0.0953 0.0899 0.0870 0.0930 2.3143 2.2863 5.3750 2.0794 1.9186 3.8759 3.8547 3.8436 3.8671 3.9289 3.9491 3.9564 3.9574 3.8597 3.9566 1.0398 1.0361 1.0162 1.0111 1.0156 1.0115 1.0022 1.0071 1.0282 1.0043 0.9992 1.0244 1.0035 0.9990 0.9990 0.9993 1.0037 0.9983 0.9927 1.0003 1.0029 1.0060 1.0069 2.3143 2.2863 5.3750 2.0794 1.9186 3.8759 3.8547 3.8436 3.8671 3.9289 3.9491 3.9564 3.9574 3.8597 3.9566 1.0398 1.0361 1.0162 1.0111 1.0156 1.0115 1.0022 1.0071 1.0282 1.0043 0.9992 1.0244 1.0035 0.9990 0.9990 0.9993 1.0037 0.9983 0.9927 1.0003 1.0029 1.0060 1.0069 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1588 0.9570 1.1663 0.9090 1.1619 1.7630 0.8557 0.9544 0.9470 0.9991 0.9525 0.9567 0.9934 0.9282 1.0023 0.9922 0.9293 1.0005 0.9941 0.9846 0.9846 0.9854 0.9850 0.9854 0.9873 0.9957 0.9944 0.9925 0.9950 0.9959 0.9921 0.9764 0.9767 0.9791 0.9901 0.9899 0.9840 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 -0.016409903 -1683.332667255788 -2.28810 2.11130 -0.17680 -6.56763 6.72283 0.15520 6.59555 -6.86312 -0.26757 0.35629 0.90562