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:-2.521,-1.7079,.2401;-2.051,.035,-.4296;-.9552,.8447,.4743;3.4275,-.0743,-.5179;-1.2883,.0802,-1.8381;2.9415,-.7387,1.5646;-3.3026,1.0885,-.5909;4.8128,-.4742,-.3966;-4.3587,1.1954,.4145;.2062,.2899,.9696;5.6044,.5996,.3234;5.3083,-.7034,-1.8078;-3.9243,1.8376,1.7192;1.2699,.2581,.1578;2.6036,-.2383,.5125;.0728,-.119,2.3883;-1.7517,-.6935,-2.9482;4.8627,-1.4119,.1612;-4.7542,.1964,.596;-5.1654,1.7712,-.0375;-3.0451,1.9798,-1.0031;5.2526,.7617,1.3417;5.5588,1.5477,-.2146;6.6508,.2993,.3821;6.3465,-1.033,-1.778;5.2653,.211,-2.4015;4.7303,-1.4757,-2.3157;-4.7856,1.972,2.3743;-3.1991,1.2212,2.2522;-3.4784,2.8183,1.5491;1.1637,.6474,-.8463;1.0077,-.4465,2.825;-.6553,-.9299,2.4663;-.3158,.7163,2.9738;-1.8958,-1.7375,-2.6688;-2.6851,-.2921,-3.3425;-.9835,-.6331,-3.7147; 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 1595.3214086361 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 4.521e-05 Time for diagonalization 0.272 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 0.417 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:-2.521,-1.7079,.2401;-2.051,.035,-.4296;-.9552,.8447,.4743;3.4275,-.0743,-.5179;-1.2883,.0802,-1.8381;2.9415,-.7387,1.5646;-3.3026,1.0885,-.5909;4.8128,-.4742,-.3966;-4.3587,1.1954,.4145;.2062,.2899,.9696;5.6044,.5996,.3234;5.3083,-.7034,-1.8078;-3.9243,1.8376,1.7192;1.2699,.2581,.1578;2.6036,-.2383,.5125;.0728,-.119,2.3883;-1.7517,-.6935,-2.9482;4.8627,-1.4119,.1612;-4.7542,.1964,.596;-5.1654,1.7712,-.0375;-3.0451,1.9798,-1.0031;5.2526,.7617,1.3417;5.5588,1.5477,-.2146;6.6508,.2993,.3821;6.3465,-1.033,-1.778;5.2653,.211,-2.4015;4.7303,-1.4757,-2.3157;-4.7856,1.972,2.3743;-3.1991,1.2212,2.2522;-3.4784,2.8183,1.5491;1.1637,.6474,-.8463;1.0077,-.4465,2.825;-.6553,-.9299,2.4663;-.3158,.7163,2.9738;-1.8958,-1.7375,-2.6688;-2.6851,-.2921,-3.3425;-.9835,-.6331,-3.7147; 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:-2.521,-1.7079,.2401;-2.051,.035,-.4296;-.9552,.8447,.4743;3.4275,-.0743,-.5179;-1.2883,.0802,-1.8381;2.9415,-.7387,1.5646;-3.3026,1.0885,-.5909;4.8128,-.4742,-.3966;-4.3587,1.1954,.4145;.2062,.2899,.9696;5.6044,.5996,.3234;5.3083,-.7034,-1.8078;-3.9243,1.8376,1.7192;1.2699,.2581,.1578;2.6036,-.2383,.5125;.0728,-.119,2.3883;-1.7517,-.6935,-2.9482;4.8627,-1.4119,.1612;-4.7542,.1964,.596;-5.1654,1.7712,-.0375;-3.0451,1.9798,-1.0031;5.2526,.7617,1.3417;5.5588,1.5477,-.2146;6.6508,.2993,.3821;6.3465,-1.033,-1.778;5.2653,.211,-2.4015;4.7303,-1.4757,-2.3157;-4.7856,1.972,2.3743;-3.1991,1.2212,2.2522;-3.4784,2.8183,1.5491;1.1637,.6474,-.8463;1.0077,-.4465,2.825;-.6553,-.9299,2.4663;-.3158,.7163,2.9738;-1.8958,-1.7375,-2.6688;-2.6851,-.2921,-3.3425;-.9835,-.6331,-3.7147; 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 2236 GEPOL Volume 1998.3908 GEPOL Surface-area 1162.5657 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.52126450 1595.32140864 -3083.84267313 -5216.51276422 2132.67009109 -0.02909410 -2972.26208140 1483.74081691 2.00322189 74.999979527912 74.999979527912 149.999959055824 -107.350254311944 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 -2419.2908 -2103.1211 -524.6699 -524.5942 -524.4196 -523.0456 -392.7910 -283.4790 -282.3067 -281.2441 -280.9331 -280.4167 -279.8271 -279.4769 -279.1796 -279.1711 -279.1118 -217.8811 -184.3703 -162.1870 -162.0346 -162.0307 -134.1238 -134.0970 -134.0512 -33.5305 -33.0119 -31.8185 -31.0281 -28.2196 -25.4199 -24.7835 -23.7023 -22.9126 -22.8572 -22.1713 -21.8699 -20.9453 -20.1575 -19.4430 -18.1485 -17.8900 -17.3802 -16.9334 -16.7787 -16.1607 -15.9087 -15.7067 -15.5201 -15.3079 -14.9589 -14.8902 -14.5146 -14.3883 -14.0143 -13.8662 -13.6693 -13.3924 -13.1007 -13.0558 -12.9454 -12.6849 -12.5542 -12.2821 -12.0607 -11.8963 -11.7311 -11.6090 -11.2028 -10.9489 -10.4872 -10.2098 -9.7286 -9.3530 -9.1206 0.7792 3.0794 3.2901 3.5190 3.5631 3.8574 4.1339 4.2057 4.3409 4.4417 4.5819 4.6926 4.9143 4.9349 5.0774 5.1567 5.3483 5.4819 5.6294 5.6820 5.7391 5.8236 6.0559 6.1262 6.2174 6.3175 6.4577 6.5104 6.6161 6.6862 6.7651 6.9593 7.2367 7.4776 7.5299 7.6585 7.7639 8.0271 8.1996 8.2703 8.5755 8.6176 8.7631 8.9394 9.0151 9.1044 9.3518 9.4435 9.6256 9.7423 9.9976 10.3788 10.5781 10.9551 11.0384 11.1025 11.2053 11.5215 11.5623 11.7222 11.8242 11.9688 12.0063 12.1186 12.1758 12.6867 12.8675 12.9134 13.1725 13.2904 13.4195 13.5565 13.6577 13.8152 13.9130 13.9596 13.9869 14.0647 14.2710 14.3011 14.4105 14.4918 14.6787 14.7817 14.8130 15.0184 15.0438 15.1278 15.1872 15.2230 15.3928 15.3951 15.5928 15.7137 15.8230 16.0015 16.0916 16.2798 16.5541 16.7033 16.8665 16.9552 17.0127 17.2771 17.4657 17.6692 17.9882 18.0943 18.2578 18.6154 18.7041 19.0065 19.3841 19.4524 19.4884 19.5742 19.8724 20.0415 20.2032 20.4841 20.6488 20.7439 20.9920 21.2929 21.5441 21.7616 21.9738 22.3602 22.3824 22.8720 23.2398 23.2844 23.4675 23.6482 24.0550 24.1074 24.2331 24.6420 24.9960 25.2017 25.2971 25.6470 25.7802 25.8930 25.9607 26.2589 26.3223 26.6113 26.6425 26.8529 27.0797 27.2794 27.3810 27.4717 27.6618 27.7282 27.8942 27.9767 28.1803 28.4076 28.5187 28.6236 28.8782 28.9004 28.9826 29.2405 29.4148 29.4415 29.6259 29.8308 30.2002 30.4220 30.6637 30.9893 31.1225 31.2282 31.3386 31.5651 31.6642 32.0292 32.2420 32.3760 32.6109 32.7827 32.9057 33.1180 33.2615 33.3615 33.7894 34.1236 34.2802 34.4736 34.5325 34.7223 34.9999 35.1436 35.2258 35.4608 35.8106 36.0661 36.3078 36.5192 36.6501 37.0506 37.2550 37.4558 37.5419 37.7815 38.0198 38.0868 38.6025 38.9494 39.1389 39.3525 39.5105 39.7299 39.9118 40.1093 40.2948 40.5668 40.5885 40.9492 41.0468 41.2140 41.4003 41.5249 41.6130 41.8059 41.9306 42.0256 42.1601 42.2644 42.3549 42.4427 42.5248 42.7186 42.8020 42.8957 42.9918 43.3818 43.5442 43.8567 43.8903 43.9263 44.1712 44.2211 44.4332 44.5510 44.6927 44.8474 44.9558 45.1707 45.2818 45.4283 45.7815 45.9528 46.1033 46.2416 46.3419 46.5079 46.6374 46.9894 47.1706 47.4683 47.5548 47.6625 47.8849 48.2269 48.4736 48.6428 48.9511 49.1215 49.4580 49.7322 50.1468 50.3205 50.3334 50.8640 50.9347 51.4255 51.9649 52.3253 52.9576 53.1646 53.5564 53.6837 54.1119 54.7142 54.9975 55.3204 55.5583 55.7223 55.9575 56.6297 56.7019 56.9970 57.2558 57.6807 57.7036 58.1825 58.4043 58.5621 58.7633 59.2857 59.4754 59.6477 60.1192 60.6902 60.7921 61.1739 61.4029 61.6526 62.1950 62.2893 62.4717 62.7835 63.0275 63.3743 63.8225 64.0018 64.2137 64.3574 64.8144 65.6078 66.2243 66.2778 66.8075 66.9221 67.9924 68.2028 68.4683 68.9848 69.3957 69.4959 69.9869 70.1172 70.4300 70.4720 71.1107 71.2405 71.7570 71.8283 71.9301 72.0728 72.3651 72.4467 72.7159 72.8440 73.1272 73.4757 73.6946 74.2195 74.4429 74.7141 74.9762 75.0244 75.6279 75.6756 76.1658 76.3092 76.6206 76.9002 77.3808 77.5533 77.7313 78.2650 78.6216 78.8784 78.9756 79.2691 79.3501 79.3989 79.5110 79.5503 79.8986 80.1477 80.5015 80.6006 80.8073 80.9030 80.9767 81.1323 81.5391 81.7906 81.9770 82.0570 82.2933 82.5467 82.6835 82.9467 83.0747 83.1677 83.3901 83.5691 83.8223 84.0477 84.3383 84.7257 84.7606 84.9726 85.0194 85.3662 85.4410 85.6605 85.7081 85.8946 86.2249 86.3147 86.6198 86.6575 86.9128 87.0224 87.3355 87.5853 87.6681 87.9870 88.3067 88.4262 88.6015 88.7772 88.8688 88.8765 89.2761 89.3624 89.5836 90.0219 90.1660 90.3232 90.4845 90.7674 90.8578 91.3324 91.6546 92.0042 92.0991 92.5849 92.7637 92.9504 93.1750 93.3901 93.5640 93.6051 94.0303 94.2403 94.6797 94.8511 95.2774 95.3297 95.5661 95.7838 96.2101 96.6097 96.8457 97.0230 97.1317 97.3946 97.5836 97.7648 97.8349 98.0515 98.0751 98.2187 98.5640 98.7690 99.0019 99.1744 99.4631 99.7831 99.8385 99.9708 100.2809 100.4291 100.6858 100.9217 101.1261 101.1711 101.3632 101.4849 101.7503 101.8987 102.3448 102.5997 102.8291 102.8421 103.1812 103.4519 103.6841 103.9346 104.5923 104.9628 105.4549 105.6390 105.7487 105.9738 106.0293 106.1722 106.6613 106.9840 107.2316 107.4381 107.7672 107.9286 108.0328 108.3782 108.6276 108.8699 109.0991 109.3573 109.5311 109.6210 110.0680 110.2614 110.3576 110.3748 110.8462 111.0298 111.3741 111.7096 111.8039 111.9667 112.4595 112.6121 112.7013 112.9995 113.0709 113.2351 113.3429 113.7318 113.8548 113.9235 114.1386 114.4248 114.4413 114.5979 114.8657 114.8856 114.9769 115.1882 115.4375 115.4639 115.8475 116.1437 116.1703 116.4905 116.7757 117.0431 117.1932 117.4033 117.6987 118.1041 118.4935 118.8487 119.1540 119.2880 119.5317 119.5952 120.1351 120.4805 120.8151 120.8622 120.9695 121.2855 121.5542 122.0134 122.3403 123.1020 123.2897 123.5007 124.3184 124.8577 125.1031 125.3935 125.5608 126.0571 126.5634 126.6895 126.8520 127.0895 127.6211 127.7071 128.0520 128.3102 128.5951 128.8202 129.1436 130.3544 130.4242 130.8854 131.1660 131.2363 131.9862 132.4608 132.7344 132.8286 133.0130 133.5708 133.7214 134.2433 134.4615 134.5989 135.1760 135.5886 136.0030 136.3145 136.7849 136.8286 137.2863 137.6136 137.6552 138.0539 138.7074 139.1142 139.4484 139.7514 140.0288 140.3468 141.0678 141.3183 141.8785 142.1895 142.3042 142.4993 143.1767 143.4651 143.6027 143.9827 144.0503 144.6746 144.8699 145.0248 145.3537 145.4336 145.5436 145.7494 146.3541 146.6256 146.9256 147.2332 147.3951 147.5661 147.7712 147.8755 148.1451 148.5496 148.6519 148.8264 148.8809 149.0458 149.2497 149.3550 149.4771 149.9576 150.5176 150.6749 151.2379 151.3529 151.7291 152.1743 152.3971 152.7098 152.8567 153.0810 153.1991 153.6055 153.7471 154.2487 154.3941 154.7123 154.8774 155.1521 155.4323 155.4626 155.8619 156.4027 156.7741 157.0321 157.3738 157.4083 157.7681 158.1015 158.5869 158.7797 158.8972 159.2691 159.9388 161.2623 161.6073 162.5886 164.0332 164.8410 165.8673 167.0679 167.3556 168.5382 170.7394 171.3828 172.0633 172.4196 172.7932 173.8967 176.6592 176.8433 178.3713 178.7401 180.3547 180.4743 181.9060 182.8080 184.3423 185.7091 185.8671 186.5174 186.9265 187.3115 187.6903 187.8947 189.4566 190.3101 190.9078 192.6087 193.2564 193.4009 194.3519 195.7648 196.2905 198.5632 198.8436 199.2692 202.5121 205.3254 207.1413 214.7861 226.7654 229.5341 247.3588 247.6822 259.5777 445.9619 522.1012 621.8181 631.2450 636.6698 639.1639 641.9397 642.6759 645.9282 646.5153 647.7596 648.6511 893.7024 1198.5815 1201.3116 1205.7121 1212.4769 -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 -0.471337 0.708736 -0.357811 -0.296300 -0.356399 -0.509957 -0.270060 0.158643 -0.019744 0.245094 -0.261959 -0.253723 -0.237763 -0.279281 0.519153 -0.235542 -0.108297 0.065685 0.085599 0.095445 0.164410 0.093414 0.090652 0.097260 0.090853 0.089523 0.097385 0.093093 0.069939 0.085443 0.131656 0.111755 0.100957 0.113095 0.103322 0.120326 0.126734 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 16.4713 14.2913 8.3578 8.2963 8.3564 8.5100 7.2701 5.8414 6.0197 5.7549 6.2620 6.2537 6.2378 6.2793 5.4808 6.2355 6.1083 0.9343 0.9144 0.9046 0.8356 0.9066 0.9093 0.9027 0.9091 0.9105 0.9026 0.9069 0.9301 0.9146 0.8683 0.8882 0.8990 0.8869 0.8967 0.8797 0.8733 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 -0.4713 0.7087 -0.3578 -0.2963 -0.3564 -0.5100 -0.2701 0.1586 -0.0197 0.2451 -0.2620 -0.2537 -0.2378 -0.2793 0.5192 -0.2355 -0.1083 0.0657 0.0856 0.0954 0.1644 0.0934 0.0907 0.0973 0.0909 0.0895 0.0974 0.0931 0.0699 0.0854 0.1317 0.1118 0.1010 0.1131 0.1033 0.1203 0.1267 1.9647 5.4439 2.0846 2.1348 2.0886 1.9849 3.1229 3.8120 3.8937 3.7096 3.9065 3.9324 3.8952 3.9472 4.1014 3.9402 3.8480 1.0221 1.0193 0.9977 1.0212 1.0172 1.0067 1.0056 1.0054 1.0067 1.0081 1.0104 1.0094 1.0066 1.0337 1.0344 1.0171 0.9991 1.0039 0.9926 0.9897 1.9647 5.4439 2.0846 2.1348 2.0886 1.9849 3.1229 3.8120 3.8937 3.7096 3.9065 3.9324 3.8952 3.9472 4.1014 3.9402 3.8480 1.0221 1.0193 0.9977 1.0212 1.0172 1.0067 1.0056 1.0054 1.0067 1.0081 1.0104 1.0094 1.0066 1.0337 1.0344 1.0171 0.9991 1.0039 0.9926 0.9897 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.8057 1.0649 1.1667 1.2296 0.8703 0.8344 1.1983 0.8778 1.8111 0.9100 0.9582 0.9563 0.9600 1.0023 0.9468 0.9980 0.9892 1.7602 0.9640 0.9885 0.9847 0.9854 0.9861 0.9863 0.9936 0.9908 0.9821 0.9923 1.0712 0.9781 0.9919 0.9608 0.9781 0.9727 0.9793 0.9770 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 -0.016443098 -1488.537707595054 10.98539 -11.45616 -0.47077 6.26895 -4.42848 1.84047 -0.66736 -0.86025 -1.52761 2.43773 6.19623