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 37 38 39 40 S P O O O N C 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 H H H H H H 1 2 3 3 3 4 5 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 6 6 6 6 6 6 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9476,.3349,.238;2.0173,-.2656,.5213;.9059,.1561,-.5991;3.092,.89,.2933;1.4349,-.4187,1.8777;2.8239,-1.5861,.0004;3.375,-1.7714,-1.346;2.4471,-2.6133,-2.2084;4.7588,-2.3929,-1.2494;-.452,.1567,-.3723;-2.3932,1.0905,.7181;-1.0187,1.0439,.5317;2.7606,2.2895,.3914;-1.2515,-.6982,-1.1067;-3.209,.2257,-.0314;-2.6287,-.6557,-.9381;-2.9817,2.0525,1.704;2.8235,2.7842,1.8159;-5.6243,-.9019,-.8802;3.4754,-.7842,-1.801;2.5768,-2.4465,.4743;2.3041,-3.6038,-1.7709;1.4672,-2.1472,-2.3169;2.8657,-2.748,-3.2063;4.7122,-3.3736,-.7709;5.4366,-1.7646,-.6718;5.1885,-2.5285,-2.2422;-.3888,1.725,1.0919;3.4959,2.8016,-.2274;1.7784,2.4821,-.0448;-.8118,-1.3884,-1.8158;-3.2367,-1.3271,-1.5281;-2.2025,2.6329,2.1951;-3.666,2.7555,1.2237;-3.5491,1.5353,2.481;3.802,2.5987,2.259;2.6525,3.8608,1.8247;2.0627,2.323,2.4452;-5.4091,-.6732,-1.9226;-6.7038,-.8732,-.7401;-5.2754,-1.905,-.6407; 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 1177 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 919 ENuc 1817.4739796332 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 4.865e-06 Time for diagonalization 0.371 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.241 sec Total time needed 0.619 sec 16 15 8 8 8 7 6 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 1 1 1 1 1 1 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9476,.3349,.238;2.0173,-.2656,.5213;.9059,.1561,-.5991;3.092,.89,.2933;1.4349,-.4187,1.8777;2.8239,-1.5861,.0004;3.375,-1.7714,-1.346;2.4471,-2.6133,-2.2084;4.7588,-2.3929,-1.2494;-.452,.1567,-.3723;-2.3932,1.0905,.7181;-1.0187,1.0439,.5317;2.7606,2.2895,.3914;-1.2515,-.6982,-1.1067;-3.209,.2257,-.0314;-2.6287,-.6557,-.9381;-2.9817,2.0525,1.704;2.8235,2.7842,1.8159;-5.6243,-.9019,-.8802;3.4754,-.7842,-1.801;2.5768,-2.4465,.4743;2.3041,-3.6038,-1.7709;1.4672,-2.1472,-2.3169;2.8657,-2.748,-3.2063;4.7122,-3.3736,-.7709;5.4366,-1.7646,-.6718;5.1885,-2.5285,-2.2422;-.3888,1.725,1.0919;3.4959,2.8016,-.2274;1.7784,2.4821,-.0448;-.8118,-1.3884,-1.8158;-3.2367,-1.3271,-1.5281;-2.2025,2.6329,2.195;-3.666,2.7555,1.2237;-3.5491,1.5353,2.481;3.802,2.5987,2.259;2.6525,3.8608,1.8247;2.0627,2.323,2.4452;-5.4091,-.6732,-1.9226;-6.7038,-.8732,-.7401;-5.2754,-1.905,-.6407; 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" 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9476,.3349,.238;2.0173,-.2656,.5213;.9059,.1561,-.5991;3.092,.89,.2933;1.4349,-.4187,1.8777;2.8239,-1.5861,.0004;3.375,-1.7714,-1.346;2.4471,-2.6133,-2.2084;4.7588,-2.3929,-1.2494;-.452,.1567,-.3723;-2.3932,1.0905,.7181;-1.0187,1.0439,.5317;2.7606,2.2895,.3914;-1.2515,-.6982,-1.1067;-3.209,.2257,-.0314;-2.6287,-.6557,-.9381;-2.9817,2.0525,1.704;2.8235,2.7842,1.8159;-5.6243,-.9019,-.8802;3.4754,-.7842,-1.801;2.5768,-2.4465,.4743;2.3041,-3.6038,-1.7709;1.4672,-2.1472,-2.3169;2.8657,-2.748,-3.2063;4.7122,-3.3736,-.7709;5.4366,-1.7646,-.6718;5.1885,-2.5285,-2.2422;-.3888,1.725,1.0919;3.4959,2.8016,-.2274;1.7784,2.4821,-.0448;-.8118,-1.3884,-1.8158;-3.2367,-1.3271,-1.5281;-2.2025,2.6329,2.1951;-3.666,2.7555,1.2237;-3.5491,1.5353,2.481;3.802,2.5987,2.259;2.6525,3.8608,1.8247;2.0627,2.323,2.4452;-5.4091,-.6732,-1.9226;-6.7038,-.8732,-.7401;-5.2754,-1.905,-.6407; 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 2436 GEPOL Volume 2128.7536 GEPOL Surface-area 1236.2801 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1528.84440923 1817.47397963 -3346.31838887 -5711.40529645 2365.08690758 -0.03914015 -3052.53964337 1523.69523413 2.00337940 81.000037607332 81.000037607332 162.000075214664 -113.005172401153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.4641 -2102.8795 -524.4530 -524.2762 -522.5664 -392.6248 -281.4879 -281.1295 -280.6811 -280.6036 -280.1696 -280.0700 -279.8345 -279.7269 -279.7153 -279.3402 -279.2031 -279.0799 -279.0781 -218.9751 -184.1052 -163.3009 -163.1883 -163.0636 -133.8677 -133.8349 -133.7945 -32.9566 -31.6637 -29.8334 -28.0248 -27.0184 -25.0030 -24.3778 -24.1858 -23.7201 -23.1542 -21.9019 -21.6917 -21.1962 -20.5529 -19.4720 -19.3948 -19.2168 -18.1646 -17.4479 -16.9924 -16.2920 -15.9746 -15.7527 -15.4817 -15.3350 -14.8078 -14.8047 -14.4757 -14.4118 -14.1813 -14.1122 -13.9681 -13.8631 -13.5880 -13.5541 -13.0744 -12.9907 -12.8929 -12.8327 -12.7787 -12.4906 -12.2144 -12.0797 -12.0028 -11.7971 -11.5660 -11.4815 -11.2058 -11.0133 -10.8510 -10.2928 -9.6870 -9.2563 -7.8658 1.6276 1.7659 3.0810 3.2001 3.5223 3.7350 3.8834 4.1376 4.2815 4.4937 4.6022 4.7334 4.8161 4.9776 5.0441 5.1541 5.2982 5.3369 5.4108 5.4152 5.6834 5.7155 5.7878 5.8204 5.9123 6.0906 6.2211 6.2649 6.4567 6.5996 6.6411 6.8038 6.9219 6.9866 7.0642 7.3164 7.5815 7.6765 7.8235 7.8763 7.9296 8.1657 8.3049 8.3957 8.5187 8.5861 8.6815 8.7447 8.9993 9.0713 9.2374 9.3958 9.5473 9.7289 9.8942 9.9689 10.1649 10.3548 10.5403 10.7008 10.9233 11.2105 11.2420 11.2463 11.4206 11.5827 11.6910 11.8216 11.9392 12.0025 12.3376 12.5529 12.6554 12.6999 12.8427 13.0608 13.1588 13.3728 13.4554 13.6018 13.6453 13.6676 13.8736 14.0125 14.1179 14.2112 14.2538 14.2690 14.4807 14.5730 14.5895 14.7787 14.8515 14.8807 14.9790 15.0394 15.1326 15.1980 15.3507 15.4229 15.4560 15.6297 15.7816 15.7868 15.9319 16.0986 16.1955 16.3110 16.4938 16.7341 16.8957 17.1830 17.3396 17.5667 17.5834 17.6669 17.8710 18.0235 18.0332 18.2174 18.5565 18.6222 18.8636 18.9851 19.3333 19.4301 19.6125 19.9340 19.9870 20.1414 20.2046 20.4556 20.6236 20.7338 20.9215 21.2452 21.5489 21.7163 21.7316 21.7956 22.1538 22.2214 22.3579 22.7235 22.7517 23.0709 23.2208 23.3807 23.3969 23.7871 23.8838 24.1362 24.3884 24.5209 24.6586 24.8764 25.1899 25.2361 25.4558 25.6791 25.8801 26.0103 26.0634 26.2574 26.4045 26.6557 26.6822 26.8884 27.0123 27.1419 27.1803 27.4010 27.6482 27.8966 27.9287 28.1733 28.2582 28.3661 28.4844 28.5962 28.7428 28.8137 29.0108 29.1527 29.3905 29.5982 29.6994 29.9138 29.9902 30.1636 30.3037 30.5334 30.6676 30.8673 30.9523 31.3183 31.5467 31.6309 31.6714 31.7031 32.0525 32.2128 32.4159 32.5412 32.7142 32.8446 33.1449 33.2335 33.5463 33.6051 33.8168 33.8442 33.8881 34.2828 34.3164 34.5558 34.7838 34.8996 35.2976 35.3962 35.5518 35.7977 35.8778 36.1056 36.2557 36.5974 36.7005 36.7622 36.9498 37.0042 37.2005 37.4378 37.5680 37.7684 37.8748 38.1490 38.2736 38.5946 38.7019 38.8702 39.2528 39.2987 39.4859 39.6278 39.9816 40.0631 40.3795 40.6162 40.6248 40.8448 41.1804 41.2254 41.2667 41.5309 41.7245 41.8515 41.8641 41.9282 42.0777 42.0882 42.2491 42.3303 42.3715 42.5642 42.6348 42.8044 43.0835 43.2065 43.2743 43.3727 43.4668 43.6306 43.7589 43.8322 43.9458 44.2713 44.5184 44.6184 44.7990 44.9041 45.0056 45.1698 45.2268 45.3747 45.7862 45.9805 46.1548 46.2178 46.3070 46.3623 46.6885 46.7862 46.9466 47.2907 47.4435 47.6372 47.9172 48.0865 48.2448 48.3560 48.4992 48.5613 49.2284 49.3841 49.4781 49.8659 49.9768 50.2179 50.5561 50.7931 51.1535 51.4907 51.5980 52.2178 52.3832 52.8440 52.8698 53.2321 53.5060 53.7994 53.9504 54.3190 54.5896 54.9443 55.2815 55.4662 55.7666 56.0983 56.4914 56.6271 57.0852 57.4404 57.6485 57.8741 57.9076 58.2954 58.6691 58.7200 58.8569 59.1712 59.3142 59.6243 59.7118 59.9733 60.1617 60.8199 60.8565 61.4522 61.6012 61.7694 61.9099 62.3921 62.8735 63.3059 63.3465 63.7897 63.8881 64.2356 64.6724 64.8868 65.1329 65.1848 65.3318 65.8245 65.9217 66.3898 66.9567 67.4320 67.7103 67.9850 68.1986 68.4458 68.7417 69.1225 69.4828 69.9588 70.4359 70.8236 71.0292 71.1874 71.5437 71.6190 71.7141 72.0131 72.1473 72.3169 72.4552 72.8178 72.9384 73.2018 73.4250 73.7584 74.2708 74.4751 74.9533 75.6027 75.7528 75.8483 76.0700 76.3312 76.5721 76.6344 77.0861 77.3198 77.5782 77.9639 78.1512 78.4386 78.6186 78.8185 79.0992 79.2278 79.3423 79.3776 79.5174 79.7237 80.0067 80.1542 80.2175 80.4956 80.6279 80.7044 80.9329 81.0451 81.2600 81.6851 81.8962 81.9269 82.0877 82.1486 82.2875 82.5452 82.8384 82.9995 83.1208 83.1605 83.4638 83.6174 83.6988 83.9541 84.0811 84.2684 84.4271 84.5338 84.7560 84.8225 85.0030 85.0857 85.2155 85.2490 85.4037 85.6175 85.8155 85.9491 86.2025 86.3844 86.4859 86.6296 86.7282 87.0017 87.0311 87.1951 87.3169 87.6373 87.8544 87.9699 88.1087 88.3600 88.4958 88.8199 88.9122 89.0880 89.4086 89.5798 89.6731 89.8591 89.8683 90.0388 90.2692 90.4951 90.9109 91.0947 91.2184 91.4850 91.5870 91.6939 91.8909 92.0282 92.5803 92.8360 92.9490 93.1124 93.3639 93.3829 93.5315 93.6939 93.8370 93.9759 94.1325 94.2809 94.3484 94.5350 94.7267 94.7570 95.3105 95.5504 95.9256 96.0802 96.1838 96.3667 96.9515 97.1272 97.3296 97.3419 97.4670 97.7276 97.8312 97.9550 98.1884 98.4232 98.6186 98.8412 98.8683 98.9893 99.1285 99.3360 99.4262 99.6245 99.9627 100.0085 100.2952 100.3704 100.5722 100.8157 100.8941 101.1139 101.2496 101.4083 101.4781 101.5143 102.2614 102.4144 102.7757 102.8747 103.1481 103.1916 103.4424 103.7234 104.0647 104.3095 104.4543 104.5932 105.2714 105.5033 105.5862 105.9341 106.1565 106.3136 106.3534 106.6336 107.1796 107.3803 107.5134 107.6878 107.7247 107.8538 108.0060 108.2154 108.2836 108.4623 108.6094 108.7116 109.0612 109.2863 109.6048 109.8676 109.9918 110.2222 110.4026 110.4898 110.9314 111.0410 111.2732 111.2933 111.5992 111.9518 112.1505 112.3034 112.3686 112.4484 112.6811 112.7796 112.7847 113.0241 113.1711 113.3832 113.5839 113.7944 113.8431 113.9072 114.1676 114.3976 114.5926 114.8189 114.9107 115.0980 115.3761 115.4378 115.5474 115.6323 115.7839 115.8375 116.0049 116.1539 116.2784 116.5221 116.6840 116.7841 117.1945 117.5111 117.7342 117.7886 118.1318 118.2418 118.5174 118.9375 119.1979 119.4233 119.5724 119.7077 119.9262 120.0924 120.2298 120.5271 120.5892 121.1015 121.4431 121.4600 121.6138 121.7614 122.1010 122.4847 122.7381 123.2253 123.4616 123.9141 124.5553 124.6145 124.7827 125.4360 125.9319 126.1219 126.3661 126.5391 126.6521 126.8447 127.0255 127.3206 127.5527 128.5057 128.7198 129.1733 129.2583 129.4488 129.7341 129.8262 129.9326 130.6699 130.8934 131.3882 131.7830 131.9950 132.4140 132.5087 132.7490 133.3377 133.3845 133.5479 133.8538 134.0422 134.5494 134.7777 135.0577 135.2842 135.7869 135.9424 136.2120 136.6081 136.7235 136.8375 137.1169 137.5099 137.6015 138.3381 138.6470 139.7755 140.4842 140.8097 141.1682 141.3950 141.7137 141.8374 141.8973 142.2086 142.4180 142.5801 142.7843 143.1019 143.1908 143.2941 143.6738 143.7233 143.8118 144.0045 144.5380 144.7233 144.9436 145.2093 145.5205 145.5764 145.8727 146.0664 146.2286 146.3665 147.1307 147.2832 147.8605 148.0142 148.1524 148.2101 148.3298 148.4584 148.5242 148.6247 148.8353 148.9926 149.0595 149.1111 149.3677 149.8189 149.8303 149.9702 150.1332 150.5529 150.9067 151.0454 151.1637 151.8179 152.2679 152.4557 152.7599 152.8718 153.4808 153.8551 153.9486 154.1376 154.6342 154.7833 155.1246 155.4554 155.6173 155.8222 156.0613 156.4625 156.5391 156.5961 156.8861 157.3766 157.6762 157.9787 158.2877 158.3061 158.7997 159.5712 159.7734 160.2416 160.9352 162.2626 163.1668 163.9593 165.3538 166.4102 167.5043 168.3941 169.4339 170.3053 172.7748 175.6018 176.7018 177.4019 178.8317 179.2600 180.4409 182.7117 183.4177 184.8758 185.9363 187.4943 187.5778 187.8260 188.0555 190.0600 190.6875 191.1668 192.9048 192.9802 194.7678 196.5633 198.7728 200.0234 200.6485 201.9817 203.8432 228.2103 229.5352 238.3535 246.2255 260.1477 263.7438 470.8940 552.6204 612.3430 629.2416 631.7909 633.2927 634.9412 636.9618 637.3963 641.2059 645.9906 646.5783 648.2634 648.6096 653.7737 896.3373 1196.1519 1204.5199 1209.3853 -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 38 39 40 S P O O O N C 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 H H H H H H -0.075953 0.842385 -0.386485 -0.355526 -0.666200 -0.266484 0.122336 -0.274759 -0.269261 0.241469 -0.018071 -0.116298 0.033749 -0.232334 -0.005659 -0.179748 -0.238731 -0.251858 -0.274974 0.068657 0.162909 0.090389 0.083870 0.092158 0.088875 0.090030 0.089160 0.138878 0.113276 0.099533 0.164157 0.144929 0.094982 0.101643 0.101985 0.093804 0.096457 0.078756 0.121993 0.134090 0.121872 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 S P O O O N C 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 H H H H H H 16.0760 14.1576 8.3865 8.3555 8.6662 7.2665 5.8777 6.2748 6.2693 5.7585 6.0181 6.1163 5.9663 6.2323 6.0057 6.1797 6.2387 6.2519 6.2750 0.9313 0.8371 0.9096 0.9161 0.9078 0.9111 0.9100 0.9108 0.8611 0.8867 0.9005 0.8358 0.8551 0.9050 0.8984 0.8980 0.9062 0.9035 0.9212 0.8780 0.8659 0.8781 16.0000 15.0000 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 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 -0.0760 0.8424 -0.3865 -0.3555 -0.6662 -0.2665 0.1223 -0.2748 -0.2693 0.2415 -0.0181 -0.1163 0.0337 -0.2323 -0.0057 -0.1797 -0.2387 -0.2519 -0.2750 0.0687 0.1629 0.0904 0.0839 0.0922 0.0889 0.0900 0.0892 0.1389 0.1133 0.0995 0.1642 0.1449 0.0950 0.1016 0.1020 0.0938 0.0965 0.0788 0.1220 0.1341 0.1219 2.3828 5.5559 2.0153 2.0837 1.9184 3.1201 3.8401 3.9522 3.9346 3.7784 3.7479 3.8969 3.8565 4.0449 3.9094 3.9129 3.8922 3.9227 3.9874 1.0203 1.0222 1.0030 1.0108 1.0077 1.0039 1.0113 1.0053 0.9881 0.9912 1.0004 0.9867 1.0010 1.0085 0.9996 0.9998 1.0052 1.0081 1.0168 0.9949 0.9991 0.9950 2.3828 5.5559 2.0153 2.0837 1.9184 3.1201 3.8401 3.9522 3.9346 3.7784 3.7479 3.8969 3.8565 4.0449 3.9094 3.9129 3.8922 3.9227 3.9874 1.0203 1.0222 1.0030 1.0108 1.0077 1.0039 1.0113 1.0053 0.9881 0.9912 1.0004 0.9867 1.0010 1.0085 0.9996 0.9998 1.0052 1.0081 1.0168 0.9949 0.9991 0.9950 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.2282 1.0573 1.0207 1.2081 1.8646 1.2811 0.8764 0.8567 0.8553 0.9533 0.9623 0.9506 1.0068 0.9825 0.9897 0.9984 0.9857 0.9938 0.9932 1.3841 1.4386 1.4416 1.3107 0.9449 0.9655 0.9649 0.9782 0.9962 1.4447 0.9641 1.3451 0.9785 0.9947 0.9827 0.9831 0.9882 0.9833 0.9828 0.9770 0.9672 0.9769 0 14 0 18 1 2 1 3 1 4 1 5 2 9 3 12 5 6 5 20 6 7 6 8 6 19 7 21 7 22 7 23 8 24 8 25 8 26 9 11 9 13 10 11 10 14 10 16 11 27 12 17 12 28 12 29 13 15 13 30 14 15 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.019021958 -1528.863431191795 8.34279 -8.22895 0.11385 -2.10448 1.84420 -0.26028 -6.28966 4.20160 -2.08805 2.10729 5.35630