Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N 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 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.8805,-.0825,2.3577;-2.1384,.0455,.4574;-1.0066,-.7272,-.455;3.1631,-.3787,-.0005;-3.4097,-.7216,-.1455;2.8246,1.712,.7204;-2.2212,1.5607,-.1415;4.6025,-.2434,.0675;-2.4611,1.908,-1.5405;.3473,-.6201,-.4214;5.1207,.4602,-1.1704;5.1489,-1.6479,.2009;-3.9062,2.2608,-1.8307;.9563,.415,.182;2.3916,.6494,.3145;.9706,-1.7694,-1.1418;-3.6314,-2.1097,.118;4.8607,.33,.9602;-2.1369,1.0795,-2.1699;-1.8126,2.7489,-1.7892;-2.414,2.2885,.5329;4.7312,1.473,-1.2673;4.867,-.0971,-2.0735;6.2074,.5312,-1.1165;4.9079,-2.2573,-.6715;4.7628,-2.1453,1.0909;6.2342,-1.607,.2899;-4.0143,2.5718,-2.8705;-4.5683,1.4118,-1.6618;-4.2425,3.0861,-1.2016;.3638,1.2058,.6204;1.3654,-2.5013,-.4356;1.787,-1.4547,-1.7856;.2259,-2.2715,-1.7561;-4.659,-2.3252,-.1627;-2.9608,-2.7326,-.4736;-3.4976,-2.3373,1.1763; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1605.4515695887 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 5.751e-05 Time for diagonalization 0.275 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.421 sec 16 15 8 8 8 8 7 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.8805,-.0825,2.3577;-2.1384,.0455,.4574;-1.0066,-.7272,-.455;3.1631,-.3787,-.0005;-3.4097,-.7216,-.1455;2.8246,1.712,.7204;-2.2212,1.5607,-.1415;4.6025,-.2434,.0675;-2.4611,1.908,-1.5405;.3473,-.6201,-.4214;5.1207,.4602,-1.1704;5.1489,-1.6479,.2009;-3.9062,2.2608,-1.8307;.9563,.415,.182;2.3916,.6494,.3145;.9706,-1.7694,-1.1418;-3.6314,-2.1097,.118;4.8607,.33,.9602;-2.1369,1.0795,-2.1699;-1.8126,2.7489,-1.7892;-2.414,2.2885,.5329;4.7312,1.473,-1.2673;4.867,-.0971,-2.0735;6.2074,.5312,-1.1165;4.9079,-2.2573,-.6715;4.7628,-2.1453,1.0909;6.2342,-1.607,.2899;-4.0143,2.5718,-2.8705;-4.5683,1.4118,-1.6618;-4.2425,3.0861,-1.2016;.3638,1.2058,.6204;1.3654,-2.5013,-.4356;1.787,-1.4547,-1.7856;.2259,-2.2715,-1.7561;-4.659,-2.3252,-.1627;-2.9608,-2.7326,-.4736;-3.4976,-2.3373,1.1763; 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" 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.8805,-.0825,2.3577;-2.1384,.0455,.4574;-1.0066,-.7272,-.455;3.1631,-.3787,-.0005;-3.4097,-.7216,-.1455;2.8246,1.712,.7204;-2.2212,1.5607,-.1415;4.6025,-.2434,.0675;-2.4611,1.908,-1.5405;.3473,-.6201,-.4214;5.1207,.4602,-1.1704;5.1489,-1.6479,.2009;-3.9062,2.2608,-1.8307;.9563,.415,.182;2.3916,.6494,.3145;.9706,-1.7694,-1.1418;-3.6314,-2.1097,.118;4.8607,.33,.9602;-2.1369,1.0795,-2.1699;-1.8126,2.7489,-1.7892;-2.414,2.2885,.5329;4.7312,1.473,-1.2673;4.867,-.0971,-2.0735;6.2074,.5312,-1.1165;4.9079,-2.2573,-.6715;4.7628,-2.1453,1.0909;6.2342,-1.607,.2899;-4.0143,2.5718,-2.8705;-4.5683,1.4118,-1.6618;-4.2425,3.0861,-1.2016;.3638,1.2058,.6204;1.3654,-2.5013,-.4356;1.787,-1.4547,-1.7856;.2259,-2.2715,-1.7561;-4.659,-2.3252,-.1627;-2.9608,-2.7326,-.4736;-3.4976,-2.3373,1.1763; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2256 GEPOL Volume 1990.2103 GEPOL Surface-area 1175.2836 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.52061771 1605.45156959 -3093.97218729 -5236.35971584 2142.38752854 -0.03349013 -2972.26100086 1483.74038316 2.00322175 75.000032352064 75.000032352064 150.000064704127 -107.354255931884 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.3198 -2103.1640 -524.8402 -524.5554 -524.3920 -522.9318 -392.8397 -283.3946 -282.3861 -281.2474 -280.9262 -280.5063 -279.6652 -279.5230 -279.1795 -279.1716 -279.1315 -217.9086 -184.4114 -162.2174 -162.0609 -162.0566 -134.1643 -134.1384 -134.0937 -33.5039 -33.1296 -31.8440 -30.9377 -28.2655 -25.4562 -24.6878 -23.9506 -22.9437 -22.6670 -22.1707 -21.8725 -20.8347 -20.0024 -19.9420 -18.4661 -18.0009 -17.5845 -17.1228 -16.3144 -16.0677 -15.8884 -15.6386 -15.5034 -15.2078 -15.1516 -14.8816 -14.5454 -14.3419 -13.9433 -13.7253 -13.5512 -13.4637 -13.1074 -12.9868 -12.9638 -12.7288 -12.5828 -12.5129 -12.2706 -12.0053 -11.7642 -11.5543 -11.3167 -10.9083 -10.5050 -10.1083 -9.5709 -9.2757 -9.1119 0.9670 2.9908 3.3569 3.4331 3.5599 3.7714 3.9695 4.1134 4.2540 4.3422 4.4454 4.6850 4.8753 4.9068 5.0830 5.1632 5.1699 5.3007 5.6999 5.7273 5.7441 5.7953 6.0110 6.2099 6.2991 6.4852 6.4895 6.5302 6.6344 6.7372 7.0465 7.1060 7.2132 7.5146 7.5827 7.7098 7.8020 8.0013 8.1468 8.2711 8.3829 8.6834 8.7950 8.8393 8.9992 9.1290 9.2001 9.4354 9.7375 9.9549 10.2302 10.4283 10.4838 10.5839 10.8259 11.0601 11.3327 11.4331 11.5229 11.7255 11.7898 12.0732 12.1712 12.2351 12.4448 12.6517 12.7761 12.9279 13.0415 13.2575 13.5050 13.5401 13.5910 13.7136 13.9087 13.9643 14.1352 14.2572 14.3002 14.3882 14.4967 14.5963 14.7102 14.8253 14.8970 14.9663 15.0614 15.1120 15.2170 15.3478 15.5028 15.5332 15.6285 15.7739 15.9123 16.0589 16.2732 16.3224 16.4598 16.7182 16.8303 16.9034 17.1086 17.3278 17.5375 17.7501 17.9873 18.2585 18.3969 18.6524 18.8002 18.9870 19.2506 19.4355 19.5871 19.6571 19.7734 19.9392 20.0269 20.3873 20.4654 20.7800 21.1391 21.4489 21.5773 21.8050 22.1617 22.2677 22.6675 22.8737 23.0898 23.1867 23.3414 23.5567 23.9286 24.0747 24.2931 24.5647 24.6101 24.8147 25.0641 25.3154 25.5581 25.6352 26.0640 26.1571 26.2350 26.5056 26.6624 27.2150 27.2744 27.4442 27.5668 27.7673 27.8590 27.9311 28.1376 28.2988 28.4079 28.6682 28.7176 28.8664 28.9452 29.3278 29.4930 29.5195 29.7469 30.1395 30.1974 30.3850 30.6394 30.8243 31.0343 31.2273 31.3872 31.4315 31.6532 31.7633 32.0096 32.1720 32.2737 32.4974 32.6734 33.0360 33.1883 33.2068 33.4271 33.6024 33.7844 33.8832 34.2713 34.5373 34.7056 34.8603 34.9557 35.2606 35.6445 36.0052 36.0147 36.2731 36.5871 36.5999 36.9338 37.1117 37.2668 37.4497 37.6574 37.8216 37.8793 38.2080 38.4314 38.5554 38.8066 39.4459 39.6323 39.7528 39.9483 40.1119 40.3088 40.4483 40.6496 40.9464 41.1535 41.2513 41.5811 41.6116 41.7761 41.8418 41.9733 42.0635 42.2664 42.3054 42.3683 42.5795 42.7415 42.9101 43.0020 43.1872 43.3210 43.5126 43.6477 43.6553 43.8655 44.0537 44.2233 44.3281 44.5181 44.6370 44.6887 44.7726 44.9853 45.0464 45.3858 45.4228 45.6147 45.6700 46.0987 46.2995 46.5420 46.6166 46.8524 46.9468 47.2391 47.2894 47.4000 47.8990 48.1889 48.2495 48.4844 48.8403 48.9183 49.3980 49.6359 49.7287 50.0297 50.3832 50.8601 51.0608 51.4081 51.6941 51.8604 52.5228 52.9866 53.4116 53.7736 53.8092 54.3417 54.4376 54.6185 55.4402 55.6564 55.8156 56.1536 56.5052 56.6893 57.3311 57.6018 57.8298 57.9938 58.2678 58.4600 58.8074 59.1915 59.2973 59.7422 59.8867 60.6144 60.6436 61.2267 61.3872 61.9237 62.1461 62.4220 62.8207 62.8490 63.0831 63.4074 63.7093 63.9413 64.2559 64.4419 64.8370 65.0857 65.3829 65.8669 66.1316 66.7083 67.0239 67.8147 67.9292 68.4382 69.0827 69.1006 69.5639 69.9391 70.3130 70.5078 70.7639 71.2845 71.5517 71.7169 71.8338 72.0275 72.1782 72.3505 72.5299 72.6854 72.8160 73.2153 73.5299 73.6573 74.0845 74.4883 74.6508 75.0390 75.5042 75.6587 75.9465 76.4314 76.7036 76.9502 77.1552 77.6723 77.8012 78.3625 78.5192 78.7166 78.7839 78.9220 79.1812 79.3775 79.4327 79.5059 79.7275 80.0141 80.1271 80.4047 80.7801 80.9462 81.2304 81.3178 81.3593 81.6393 81.6873 81.9366 82.1639 82.4731 82.5949 82.9631 83.0047 83.2699 83.4611 83.5685 83.9045 84.2458 84.3422 84.5204 84.7182 84.8665 84.8793 85.0454 85.1363 85.3991 85.7189 85.9212 86.1285 86.1790 86.4620 86.6867 87.0135 87.2525 87.4183 87.5341 87.8483 87.8970 88.0155 88.5133 88.6885 88.7293 88.8999 89.0629 89.0668 89.1948 89.4344 89.7613 90.2075 90.2826 90.5521 90.7019 91.0647 91.4894 91.6493 91.7742 91.9074 92.5173 92.8637 92.9410 93.1860 93.4924 93.6675 93.7508 93.8596 94.1545 94.2489 94.4091 94.9259 95.0258 95.3291 95.6236 95.6949 96.1958 96.2617 96.4856 96.6651 97.0266 97.1449 97.5456 97.7409 97.8436 98.0792 98.1668 98.3257 98.5150 98.7229 98.9239 99.0564 99.3316 99.8543 99.9897 100.2881 100.3673 100.5703 100.6361 100.8903 101.2624 101.4166 101.6642 101.7656 102.0454 102.0940 102.4510 102.6793 102.9616 103.1207 103.3149 103.5674 104.0287 104.3861 104.6928 105.3265 105.5458 105.8803 106.1220 106.3655 106.5722 106.7062 107.0052 107.1222 107.3036 107.4410 107.7359 108.1288 108.1540 108.3178 108.9515 109.3566 109.4891 109.7422 109.9532 110.0809 110.1207 110.7085 110.8221 110.9209 111.1138 111.3807 111.5183 111.8483 112.0108 112.1936 112.3240 112.5421 112.8153 112.9445 113.0858 113.1718 113.3015 113.6912 113.7997 113.9296 114.1071 114.2932 114.4556 114.4854 114.9452 115.1903 115.3034 115.4190 115.5410 115.6478 116.1767 116.3619 116.5069 116.6433 116.8888 117.2138 117.6025 117.8379 118.1024 118.4563 118.5561 118.6821 119.1815 119.4530 120.0024 120.2797 120.4461 120.4818 120.9899 121.2611 121.4335 121.6095 121.9761 122.2136 122.3301 122.8572 123.4846 124.0196 124.3450 124.5801 125.0135 125.2242 125.7817 126.1651 126.3322 126.6418 126.7417 127.2405 127.8025 127.9219 128.4381 128.5937 128.9753 129.0538 129.4118 130.4665 130.7086 130.8820 131.0262 131.9794 132.2285 132.5361 132.7747 132.9932 133.0873 133.6634 133.9782 134.3028 134.8550 135.0684 135.1480 135.3302 135.5171 136.2322 136.4780 136.7631 136.8445 137.1341 137.5394 138.0219 138.6998 138.9514 139.6610 139.7767 139.8235 140.3223 141.1950 141.4128 141.6664 142.0512 142.3275 142.5743 142.6345 143.4982 143.7642 143.9454 144.3241 144.7168 144.8917 145.0276 145.3620 145.5194 145.6325 145.9945 146.3273 146.4101 147.1315 147.3161 147.4515 147.6380 147.7984 147.9073 148.1733 148.4020 148.6757 148.7766 148.9391 149.0320 149.2044 149.4468 149.9154 150.3833 150.8145 151.1029 151.3003 151.6042 151.8397 151.9691 152.5572 152.6805 152.8910 153.0355 153.4303 153.5592 154.0739 154.2179 154.5667 154.6760 154.8977 155.0676 155.4205 155.7491 155.8901 156.6235 156.8969 157.0667 157.4196 157.4869 157.8818 158.4309 158.7184 158.9784 159.0304 159.2704 160.6938 161.3219 161.5625 162.7252 163.4187 165.3719 166.0184 167.0557 167.6457 168.8808 169.9447 171.2110 171.8820 172.3782 173.8788 174.9230 176.3741 177.1999 178.8907 179.0218 180.6026 181.4223 181.9990 182.5497 183.6141 186.0456 186.3916 186.7721 186.8406 187.3584 187.7442 188.3296 188.6670 190.2087 190.3182 191.2959 193.0850 193.5970 193.8364 195.5731 197.2596 198.9405 199.6007 201.3181 202.5498 205.6509 207.2504 216.2274 227.1784 229.0670 246.5610 247.5160 260.1452 448.2393 523.6962 623.8425 631.3828 637.1772 639.5465 642.0417 642.7063 646.0454 646.3433 648.3613 649.2824 894.2453 1197.8419 1200.7546 1206.6229 1213.4128 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N 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 -0.452640 0.636757 -0.308133 -0.292515 -0.344121 -0.528916 -0.243161 0.147899 -0.015687 0.284728 -0.260374 -0.260010 -0.250707 -0.277020 0.482754 -0.225759 -0.103902 0.071922 0.094055 0.095316 0.168250 0.092957 0.090981 0.100247 0.089666 0.098812 0.096094 0.090151 0.078699 0.085438 0.090332 0.111597 0.102988 0.107862 0.125987 0.119990 0.099462 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N 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 16.4526 14.3632 8.3081 8.2925 8.3441 8.5289 7.2432 5.8521 6.0157 5.7153 6.2604 6.2600 6.2507 6.2770 5.5172 6.2258 6.1039 0.9281 0.9059 0.9047 0.8318 0.9070 0.9090 0.8998 0.9103 0.9012 0.9039 0.9098 0.9213 0.9146 0.9097 0.8884 0.8970 0.8921 0.8740 0.8800 0.9005 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.4526 0.6368 -0.3081 -0.2925 -0.3441 -0.5289 -0.2432 0.1479 -0.0157 0.2847 -0.2604 -0.2600 -0.2507 -0.2770 0.4828 -0.2258 -0.1039 0.0719 0.0941 0.0953 0.1682 0.0930 0.0910 0.1002 0.0897 0.0988 0.0961 0.0902 0.0787 0.0854 0.0903 0.1116 0.1030 0.1079 0.1260 0.1200 0.0995 2.0008 5.4858 2.1368 2.1209 2.0857 1.9601 3.1009 3.8082 3.8745 3.7171 3.9102 3.9318 3.9396 3.8520 4.1917 3.9357 3.8435 1.0223 1.0098 0.9959 1.0200 1.0186 1.0049 1.0057 1.0051 1.0078 1.0059 1.0080 1.0133 1.0014 1.0731 1.0026 1.0098 1.0136 0.9897 0.9909 1.0058 2.0008 5.4858 2.1368 2.1209 2.0857 1.9601 3.1009 3.8082 3.8745 3.7171 3.9102 3.9318 3.9396 3.8520 4.1917 3.9357 3.8435 1.0223 1.0098 0.9959 1.0200 1.0186 1.0049 1.0057 1.0051 1.0078 1.0059 1.0080 1.0133 1.0014 1.0731 1.0026 1.0098 1.0136 0.9897 0.9909 1.0058 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.8967 1.0008 1.1820 1.2269 1.0488 0.8270 1.2011 0.8747 1.8139 0.8774 0.9544 0.9582 0.9604 1.0011 0.9545 0.9986 0.9809 1.6905 0.9436 0.9891 0.9837 0.9871 0.9863 0.9937 0.9860 0.9916 0.9896 0.9916 1.1184 0.9756 0.9671 0.9824 0.9984 0.9767 0.9822 0.9696 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.017138418 -1488.537756123929 11.86334 -12.35571 -0.49237 -3.31823 2.11697 -1.20126 -15.09684 12.61901 -2.47783 2.79734 7.11027