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 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 2 3 3 3 4 4 4 5 5 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 6 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:1.2442,-2.7654,.6905;1.9668,-1.0007,.5747;1.1977,.1609,1.4337;3.4042,-.876,1.2253;2.0596,-.3257,-.8611;-1.9184,.8437,.4006;-.7669,.1913,.1791;-.6463,1.3863,2.081;-3.0195,.7263,-.4753;-.0642,.5597,1.2102;4.1443,.3667,1.3355;1.7067,-.9958,-2.0915;-1.826,1.541,1.5342;-3.9025,1.7898,-.6104;-3.208,-.451,-1.1865;-4.9978,1.6594,-1.4501;-4.2999,-.5613,-2.0336;5.5787,.0244,1.6371;1.421,.0517,-3.1341;-5.1992,.4878,-2.166;4.068,.9304,.4047;3.7073,.9625,2.1373;2.5389,-1.6348,-2.3887;.8346,-1.6288,-1.9267;-2.6356,2.13,1.9345;-3.7366,2.7188,-.0805;-2.5182,-1.2763,-1.0767;6.0366,-.5393,.8247;6.143,.9482,1.7641;5.6685,-.5501,2.5589;1.1743,-.4451,-4.0724;.5719,.6746,-2.852;2.2836,.6932,-3.3138;-5.6871,2.4865,-1.5532;-4.449,-1.4782,-2.5879;-6.0512,.3936,-2.8256; 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 1160 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 866 ENuc 1898.5606834215 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 8.129e-06 Time for diagonalization 0.292 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.158 sec Total time needed 0.453 sec 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:1.2442,-2.7654,.6905;1.9668,-1.0007,.5747;1.1977,.1609,1.4337;3.4042,-.876,1.2253;2.0596,-.3257,-.8611;-1.9184,.8437,.4006;-.7669,.1913,.1791;-.6463,1.3863,2.081;-3.0195,.7263,-.4753;-.0642,.5597,1.2102;4.1443,.3667,1.3355;1.7067,-.9958,-2.0915;-1.826,1.541,1.5342;-3.9025,1.7898,-.6104;-3.208,-.451,-1.1865;-4.9978,1.6594,-1.4501;-4.2999,-.5613,-2.0336;5.5787,.0244,1.6371;1.421,.0517,-3.1341;-5.1992,.4878,-2.166;4.068,.9304,.4047;3.7073,.9625,2.1373;2.5389,-1.6348,-2.3887;.8346,-1.6288,-1.9267;-2.6356,2.13,1.9345;-3.7366,2.7188,-.0805;-2.5182,-1.2763,-1.0767;6.0366,-.5393,.8247;6.143,.9482,1.7641;5.6685,-.5501,2.5589;1.1743,-.4451,-4.0724;.5719,.6746,-2.852;2.2836,.6932,-3.3138;-5.6871,2.4865,-1.5532;-4.449,-1.4782,-2.5879;-6.0512,.3936,-2.8256; 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" 297.1854609999998 AuxInfo=1/0/N:18,19,11,12,20,16,17,14,15,13,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,19.4,20.1/rA:36nS1P4OOONN2N2C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s6;s3s7s8;s4;s5;s6s8;s9;s9;s14;s15;s11;s12;s16s17;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:1.2442,-2.7654,.6905;1.9668,-1.0007,.5747;1.1977,.1609,1.4337;3.4042,-.876,1.2253;2.0596,-.3257,-.8611;-1.9184,.8437,.4006;-.7669,.1913,.1791;-.6463,1.3863,2.081;-3.0195,.7263,-.4753;-.0642,.5597,1.2102;4.1443,.3667,1.3355;1.7067,-.9958,-2.0915;-1.826,1.541,1.5342;-3.9025,1.7898,-.6104;-3.208,-.451,-1.1865;-4.9978,1.6594,-1.4501;-4.2999,-.5613,-2.0336;5.5787,.0244,1.6371;1.421,.0517,-3.1341;-5.1992,.4878,-2.166;4.068,.9304,.4047;3.7073,.9625,2.1373;2.5389,-1.6348,-2.3887;.8346,-1.6288,-1.9267;-2.6356,2.13,1.9345;-3.7366,2.7188,-.0805;-2.5182,-1.2763,-1.0767;6.0366,-.5393,.8247;6.143,.9482,1.7641;5.6685,-.5501,2.5589;1.1743,-.4451,-4.0724;.5719,.6746,-2.852;2.2836,.6932,-3.3138;-5.6871,2.4865,-1.5532;-4.449,-1.4782,-2.5879;-6.0512,.3936,-2.8256; 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 2121 GEPOL Volume 2135.7431 GEPOL Surface-area 1210.1214 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1596.59532205 1898.56068342 -3495.15600547 -5965.00909493 2469.85308946 -0.03276865 -3188.16149785 1591.56617580 2.00315987 82.000104020618 82.000104020618 164.000208041235 -117.727428494664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.4798 -2103.6255 -525.1024 -524.5092 -524.4951 -395.3036 -393.3929 -392.6454 -283.0076 -281.8110 -281.3206 -281.2375 -281.2055 -280.0136 -279.9769 -279.9049 -279.8982 -279.8092 -279.2610 -279.2492 -218.0701 -184.8251 -162.3818 -162.2222 -162.2144 -134.5820 -134.5593 -134.5087 -34.1516 -33.2533 -32.1694 -31.6792 -28.7058 -27.2233 -26.1973 -24.6840 -23.9103 -23.8649 -23.6752 -23.0038 -21.5396 -21.1149 -20.3501 -20.1553 -19.6515 -19.5360 -18.6401 -18.1513 -17.5944 -17.3859 -16.8848 -16.3253 -16.1101 -15.8045 -15.5953 -15.4649 -15.1061 -14.8632 -14.5353 -14.3719 -14.2956 -14.0849 -13.4635 -13.3240 -13.1711 -13.0230 -12.7992 -12.7209 -12.6350 -12.4295 -12.1994 -12.0496 -11.8671 -11.4409 -11.3586 -11.1105 -10.9336 -10.2482 -9.5961 -9.5227 -9.4772 -8.8358 0.9701 1.4802 2.6465 3.0235 3.2033 3.2827 3.5875 3.7610 3.8920 3.9950 4.2680 4.4374 4.5194 4.6593 4.9950 5.0637 5.2299 5.3598 5.3900 5.5248 5.6109 5.8243 5.8705 5.9968 6.0830 6.1357 6.1872 6.4158 6.6244 6.7266 6.9337 7.0484 7.2398 7.3769 7.5752 7.7004 7.7358 7.8391 7.9285 8.0352 8.2738 8.3403 8.4757 8.5611 8.6715 8.8129 8.8642 8.9820 9.1593 9.3040 9.3997 9.5431 9.8163 9.9091 10.1307 10.2232 10.2297 10.4133 10.6966 10.7628 10.9779 11.2764 11.3827 11.4873 11.6957 11.8315 11.9392 12.0351 12.2560 12.2827 12.2971 12.5929 12.7559 12.8524 13.0795 13.2225 13.3202 13.4780 13.5235 13.7019 13.7393 13.8587 13.9928 14.0210 14.1392 14.2465 14.3077 14.4277 14.5235 14.5616 14.7039 14.8904 15.0336 15.0999 15.2218 15.2792 15.5907 15.6475 15.7141 15.8114 15.9570 16.0107 16.1109 16.3590 16.5646 16.6606 16.7706 16.9137 17.0246 17.2611 17.4401 17.5184 17.7746 17.9379 18.0503 18.3031 18.5730 18.7082 18.9307 19.2075 19.3055 19.5181 19.6655 19.9110 19.9363 20.0773 20.4332 20.5662 20.6863 20.9937 21.0586 21.2097 21.6053 21.6724 21.8445 21.9897 22.0145 22.2617 22.2912 22.6068 22.8701 22.9312 22.9977 23.3067 23.6293 23.7037 23.7317 23.9008 24.2242 24.4648 24.5295 24.6043 24.8280 25.0421 25.4202 25.6313 25.7211 25.8980 26.1639 26.3078 26.5067 26.6406 26.9626 27.1214 27.3426 27.5029 27.5763 27.7855 28.1102 28.2779 28.3341 28.4605 28.5876 28.8369 28.9215 29.0200 29.0956 29.3088 29.4444 29.8302 30.0117 30.1742 30.3717 30.7142 30.8792 31.0646 31.1743 31.3118 31.5168 31.8706 31.9410 32.3527 32.4412 32.6374 32.7999 32.9438 33.0357 33.3100 33.4111 33.6377 33.7820 34.0576 34.2568 34.4740 34.5644 34.7086 34.9859 35.2102 35.3115 35.3970 35.5102 35.6421 35.9526 36.3245 36.4756 36.9567 37.2285 37.5154 37.6139 37.7132 37.8470 38.1209 38.3735 38.4892 38.7948 38.9793 39.1366 39.2163 39.3831 39.8178 39.8958 39.9812 40.4266 40.4943 40.6219 40.8137 40.9550 41.3371 41.3602 41.3721 41.5374 41.5778 41.7525 41.8438 41.9490 42.0964 42.1680 42.2982 42.3926 42.5441 42.6887 42.8776 43.0496 43.1427 43.3817 43.6472 43.8818 43.9476 43.9927 44.1632 44.4596 44.6619 44.7264 44.8693 45.0263 45.1590 45.2786 45.3945 45.6032 45.7116 45.7860 45.9703 46.1123 46.3161 46.5149 46.5280 47.0050 47.2813 47.4165 47.5501 47.8676 48.1000 48.3762 48.5085 48.8545 49.0344 49.3259 49.4228 49.4810 49.9532 50.0032 50.0797 50.9699 51.2996 51.6509 51.8192 51.9784 52.0601 52.3244 52.6922 52.8379 53.0386 53.4467 53.7374 54.0402 54.3445 54.6264 54.9980 55.2416 55.3724 55.6777 56.0256 56.3170 56.4528 56.7494 56.9178 57.0484 57.3487 57.7799 58.1701 58.1842 58.5060 58.7763 58.8675 59.1746 59.4129 59.5202 59.9508 60.0772 60.8561 61.0545 61.2805 61.4842 61.6097 62.3128 62.5896 63.0033 63.3054 63.6556 64.0658 64.3605 64.6133 64.7651 65.2312 65.3560 65.5606 65.7899 66.2082 66.4268 66.8848 66.9274 67.0600 67.1769 67.6956 67.9709 68.0915 68.2521 68.6215 69.1393 70.0396 70.3820 70.7039 71.1274 71.2874 71.4839 71.9821 72.1278 72.2451 72.4103 72.4698 72.7104 72.8014 73.4577 73.7181 74.1317 74.3028 74.6687 75.0591 75.2451 75.4052 75.6718 76.4059 76.5676 76.7477 77.0008 77.1871 77.5795 77.7640 77.9322 78.1969 78.4609 78.7163 78.8264 78.9472 79.0255 79.3092 79.3450 79.7276 79.8940 80.2010 80.4391 80.6396 80.9352 81.2304 81.2562 81.3844 81.6976 81.8354 82.1366 82.4356 82.5449 82.7288 83.0411 83.1059 83.3616 83.4853 83.7657 83.9240 84.1586 84.1979 84.3392 84.4234 84.6498 84.8536 84.9134 85.0627 85.3701 85.4194 85.5793 85.7070 85.8143 85.9824 86.3007 86.4730 86.7439 86.9519 87.2528 87.2924 87.4244 87.5473 87.6902 87.9023 88.0205 88.1489 88.3730 88.5338 88.8347 88.9062 89.0284 89.2021 89.5048 89.6960 89.7163 89.9031 90.0563 90.1254 90.5168 90.5998 90.7138 91.3681 91.5179 91.5852 91.9073 92.1440 92.2736 92.5807 92.8028 93.1500 93.2630 93.5708 93.6718 93.7365 94.0831 94.2302 94.5798 94.6723 95.0226 95.1468 95.5286 95.8348 96.0167 96.4399 96.9236 96.9661 97.2237 97.3279 97.6216 97.8612 98.0512 98.2084 98.5160 98.6635 98.8496 99.1297 99.2499 99.6566 99.7464 99.9586 100.5077 100.7886 101.1405 101.3216 101.4925 101.6183 101.8128 101.9810 102.1655 102.2890 102.4927 102.8076 102.8514 103.1396 103.6825 104.1563 104.6086 104.8565 105.1295 105.3286 105.4063 105.4693 105.5495 105.6599 105.8341 106.0522 106.1714 106.3687 106.8009 106.9133 106.9770 107.2367 107.3355 107.4477 107.6358 107.7419 107.7830 108.1317 108.2717 108.4519 108.6652 108.7943 109.0385 109.2406 109.8742 110.0751 110.3575 110.5575 110.7245 110.8351 111.0205 111.5020 111.6691 111.8566 111.8710 112.4718 112.8385 113.1916 113.5587 113.6958 113.7846 113.8722 114.2301 114.3530 114.5288 114.6884 114.7011 115.0065 115.4253 115.4975 115.5819 116.1894 116.7948 116.8540 117.0964 117.6242 117.6981 118.3948 118.4681 118.6320 118.7147 118.8834 119.0537 119.3975 119.9915 120.1602 120.2119 120.3940 120.5928 121.2443 121.3714 121.4897 121.8841 122.1592 122.2366 122.7975 122.9732 123.1735 123.7805 124.1930 125.4292 126.0794 126.3108 126.4169 127.0446 127.4696 127.9137 128.1399 128.3613 128.4763 128.5589 128.7265 129.1984 129.5141 129.9112 130.3385 130.4276 130.6787 130.8535 131.6957 131.9716 132.3114 132.5113 132.8673 132.9534 133.0585 133.2238 133.4353 133.6264 133.7728 133.8988 134.1236 134.3200 134.6228 134.7720 134.9964 135.8224 136.5947 136.7947 136.8726 137.3315 137.6794 137.9542 138.2053 138.3471 138.5597 138.6619 139.5317 140.3360 140.6250 140.9299 141.3336 141.4870 141.8615 141.8917 142.4294 143.0950 143.3054 143.5878 143.6395 143.8435 143.9120 144.0371 144.1191 144.4731 144.6125 144.8771 145.1642 145.7391 145.9427 146.5941 146.7759 147.2433 147.3580 147.6138 148.0383 148.1754 148.1916 148.3024 148.3636 148.4664 148.4682 148.6872 149.0330 149.7433 149.9168 150.3316 150.4960 150.5447 150.6876 150.9210 151.0913 151.2147 151.7640 152.1191 152.9820 152.9908 153.4203 153.5785 153.9392 154.7865 155.2059 155.3033 155.9042 156.2176 156.2794 156.6737 156.8371 157.4277 157.6268 158.1752 158.3999 158.7651 159.5052 159.6305 161.0461 161.3890 161.6633 162.6779 163.2555 163.4529 163.7538 166.3279 166.6641 167.1561 167.7342 168.0046 168.4952 170.7399 171.5425 171.7166 173.5108 174.4542 175.5873 177.6825 179.0357 180.1619 180.8080 182.4592 183.0131 184.8715 185.2155 186.2980 186.7400 186.9155 187.4961 188.4533 188.7420 189.0501 189.4553 191.0952 192.3547 193.6961 195.6370 197.4120 197.8538 198.1888 200.2206 202.2496 203.5532 216.9288 228.2007 232.9404 246.2172 247.2053 259.7521 444.2708 525.6014 620.0897 632.8060 634.5473 635.2758 635.8655 636.6937 637.0994 639.4705 646.4649 646.6059 648.6452 658.1388 880.2481 884.0968 903.1363 1202.3476 1204.7924 1205.6390 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.427488 0.721730 -0.314252 -0.343486 -0.337810 0.134993 -0.364928 -0.391059 0.159129 0.362630 0.035111 0.043566 0.101112 -0.202584 -0.201758 -0.130615 -0.123070 -0.243229 -0.242300 -0.169504 0.110117 0.103488 0.120991 0.097521 0.181917 0.153582 0.144724 0.088664 0.088888 0.088663 0.091756 0.081785 0.092107 0.163638 0.162790 0.163181 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 16.4275 14.2783 8.3143 8.3435 8.3378 6.8650 7.3649 7.3911 5.8409 5.6374 5.9649 5.9564 5.8989 6.2026 6.2018 6.1306 6.1231 6.2432 6.2423 6.1695 0.8899 0.8965 0.8790 0.9025 0.8181 0.8464 0.8553 0.9113 0.9111 0.9113 0.9082 0.9182 0.9079 0.8364 0.8372 0.8368 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4275 0.7217 -0.3143 -0.3435 -0.3378 0.1350 -0.3649 -0.3911 0.1591 0.3626 0.0351 0.0436 0.1011 -0.2026 -0.2018 -0.1306 -0.1231 -0.2432 -0.2423 -0.1695 0.1101 0.1035 0.1210 0.0975 0.1819 0.1536 0.1447 0.0887 0.0889 0.0887 0.0918 0.0818 0.0921 0.1636 0.1628 0.1632 2.0112 5.5157 2.1280 2.1387 2.0619 3.4382 2.8364 3.0411 3.6757 4.2146 3.8451 3.8018 4.0402 3.9795 3.9740 3.8998 3.9040 3.9616 3.9626 3.9103 0.9935 0.9937 0.9957 1.0045 0.9868 1.0023 1.0232 1.0050 1.0061 1.0038 1.0068 1.0081 1.0029 0.9892 0.9892 0.9884 2.0112 5.5157 2.1280 2.1387 2.0619 3.4382 2.8364 3.0411 3.6757 4.2146 3.8451 3.8018 4.0402 3.9795 3.9740 3.8998 3.9040 3.9616 3.9626 3.9103 0.9935 0.9937 0.9957 1.0045 0.9868 1.0023 1.0232 1.0050 1.0061 1.0038 1.0068 1.0081 1.0029 0.9892 0.9892 0.9884 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.9080 1.0282 1.2809 1.1671 1.0727 0.8410 0.8297 1.0226 0.9736 1.3509 1.5928 1.4211 1.5667 1.3488 1.3505 0.9804 0.9759 0.9803 0.9780 0.9753 0.9829 0.9481 1.4426 0.9785 1.4503 0.9764 1.4050 0.9777 1.4040 0.9792 0.9915 0.9810 0.9903 0.9837 0.9882 0.9910 0.9802 0 1 1 2 1 3 1 4 2 9 3 10 4 11 5 6 5 8 5 12 6 9 7 9 7 12 8 13 8 14 10 17 10 20 10 21 11 18 11 22 11 23 12 24 13 15 13 25 14 16 14 26 15 19 15 33 16 19 16 34 17 27 17 28 17 29 18 30 18 31 18 32 19 35 -0.015380772 -1596.610702821702 5.53726 -6.64017 -1.10292 6.69055 -4.64483 2.04573 -12.89939 11.06032 -1.83906 2.96371 7.53315