Orca 5.0.4 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 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 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 6 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.534,1.7369,-1.6137;3.8328,.3206,.2673;2.0287,.1377,-.3705;1.6737,-1.1264,-1.2673;.881,.074,.7462;-1.2881,-1.1953,-1.7643;-1.1119,1.0325,-1.3175;-1.4466,2.1474,-.6402;-2.237,2.1034,.3192;-.0928,1.2605,-2.3117;-2.4683,-.2992,.0835;-1.5887,-.2442,-1.0665;-2.7601,.8946,.7416;-2.997,-1.5044,.5433;-3.5884,.8927,1.8646;2.0816,-2.4722,-.924;.9117,.9404,1.9024;-3.8105,-1.5007,1.6572;-4.1047,-.3031,2.3167;1.3513,-3.0293,.273;1.3495,.1727,3.1229;.0086,.3834,-2.9405;-.3745,2.1022,-2.9428;-2.7681,-2.4304,.0336;-3.8077,1.8254,2.367;1.8622,-3.0528,-1.8172;3.1623,-2.4853,-.7701;1.564,1.7978,1.7229;-.1019,1.3185,2.0238;-4.2228,-2.4306,2.0244;-4.7434,-.316,3.1894;1.6472,-2.5464,1.2039;.2698,-2.9459,.1595;1.5974,-4.0881,.3625;2.3723,-.1904,3.0216;1.3098,.8322,3.9908;.6905,-.6743,3.3162; 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 1211 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 908 ENuc 2352.8338471387 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 6.880e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.353 sec Total time needed 0.741 sec 16 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 1 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.5341,1.7369,-1.6137;3.8328,.3206,.2673;2.0287,.1377,-.3705;1.6737,-1.1264,-1.2673;.881,.074,.7462;-1.2881,-1.1953,-1.7643;-1.1119,1.0325,-1.3175;-1.4466,2.1474,-.6402;-2.237,2.1034,.3192;-.0928,1.2605,-2.3117;-2.4683,-.2992,.0835;-1.5887,-.2442,-1.0665;-2.7601,.8946,.7416;-2.997,-1.5044,.5433;-3.5884,.8927,1.8646;2.0816,-2.4722,-.924;.9117,.9404,1.9024;-3.8105,-1.5007,1.6572;-4.1047,-.3031,2.3167;1.3513,-3.0293,.273;1.3495,.1727,3.1229;.0086,.3834,-2.9405;-.3745,2.1022,-2.9428;-2.7681,-2.4304,.0336;-3.8077,1.8254,2.367;1.8622,-3.0528,-1.8172;3.1623,-2.4853,-.7701;1.564,1.7978,1.7229;-.1019,1.3185,2.0238;-4.2228,-2.4306,2.0244;-4.7434,-.316,3.1894;1.6472,-2.5464,1.2039;.2698,-2.9459,.1595;1.5974,-4.0881,.3625;2.3723,-.1904,3.0216;1.3098,.8322,3.9908;.6905,-.6743,3.3162; 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" 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.534,1.7369,-1.6137;3.8328,.3206,.2673;2.0287,.1377,-.3705;1.6737,-1.1264,-1.2673;.881,.074,.7462;-1.2881,-1.1953,-1.7643;-1.1119,1.0325,-1.3175;-1.4466,2.1474,-.6402;-2.237,2.1034,.3192;-.0928,1.2605,-2.3117;-2.4683,-.2992,.0835;-1.5887,-.2442,-1.0665;-2.7601,.8946,.7416;-2.997,-1.5044,.5433;-3.5884,.8927,1.8646;2.0816,-2.4722,-.924;.9117,.9404,1.9024;-3.8105,-1.5007,1.6572;-4.1047,-.3031,2.3167;1.3513,-3.0293,.273;1.3495,.1727,3.1229;.0086,.3834,-2.9405;-.3745,2.1022,-2.9428;-2.7681,-2.4304,.0336;-3.8077,1.8254,2.367;1.8622,-3.0528,-1.8172;3.1623,-2.4853,-.7701;1.564,1.7978,1.7229;-.1019,1.3185,2.0238;-4.2228,-2.4306,2.0244;-4.7434,-.316,3.1894;1.6472,-2.5464,1.2039;.2698,-2.9459,.1595;1.5974,-4.0881,.3625;2.3723,-.1904,3.0216;1.3098,.8322,3.9908;.6905,-.6743,3.3162; 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 2134 GEPOL Volume 2371.2719 GEPOL Surface-area 1248.9092 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1994.76053378 2352.83384714 -4347.59438092 -7422.58408465 3074.98970374 -0.03405467 -3983.83061235 1989.07007857 2.00286086 90.000147025877 90.000147025877 180.000294051754 -136.740961472646 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.9864 -2419.4572 -2103.1998 -524.4870 -524.4403 -523.1845 -395.3804 -395.2373 -394.1045 -283.3676 -281.9007 -281.2853 -281.2353 -281.1996 -280.6398 -280.2838 -280.2407 -280.2066 -280.1875 -279.2558 -279.2180 -219.5298 -218.0439 -184.4717 -163.8474 -163.7441 -163.6121 -162.3485 -162.2015 -162.1903 -134.2056 -134.2003 -134.1599 -33.7764 -32.7247 -32.1348 -31.5919 -29.4236 -27.4254 -25.3792 -25.0898 -24.5955 -24.0657 -23.7850 -23.1758 -22.4566 -22.0253 -20.9929 -20.7590 -20.0683 -19.9746 -18.9727 -18.1927 -17.7068 -17.1776 -17.1185 -16.8913 -16.3818 -16.0687 -15.8671 -15.4645 -15.2071 -15.1804 -14.9239 -14.8862 -14.8112 -14.4297 -14.1951 -13.9690 -13.6665 -13.5627 -13.2943 -13.0660 -12.8795 -12.8309 -12.6175 -12.5622 -12.4260 -11.7643 -11.6364 -11.3920 -11.0112 -10.8226 -10.7415 -10.0703 -9.9329 -9.8930 -9.4784 -9.2379 -9.1749 -0.2074 0.2477 2.1163 2.1881 2.2718 2.8887 3.2079 3.4541 3.6812 3.8690 4.0530 4.1152 4.3466 4.4817 4.7281 4.9161 4.9753 5.0545 5.1780 5.2995 5.4316 5.5600 5.7095 5.7627 5.8525 5.9526 6.1257 6.3983 6.4941 6.5997 6.6979 6.8405 7.0962 7.1909 7.3318 7.5393 7.6187 7.7387 7.8397 7.9727 8.0852 8.1235 8.2003 8.3796 8.4376 8.5821 8.7480 8.8484 8.9126 9.0559 9.3572 9.5296 9.6874 9.7951 9.8625 10.0652 10.1197 10.2628 10.3124 10.4793 10.6091 10.8037 11.0928 11.2247 11.2481 11.4476 11.6712 11.8253 11.9150 11.9592 12.0771 12.4587 12.5421 12.7209 12.7769 12.9077 12.9172 13.0662 13.1323 13.2171 13.3073 13.4288 13.5967 13.7154 13.7443 13.8215 13.9888 14.0522 14.1765 14.2228 14.4969 14.5832 14.6908 14.7595 14.8882 15.0355 15.0643 15.2723 15.3782 15.4352 15.5536 15.6533 15.7955 15.8356 16.1373 16.1854 16.3552 16.4997 16.6266 16.9509 17.1095 17.1665 17.3869 17.4458 17.5628 17.7129 17.9933 18.0898 18.2359 18.4261 18.5055 18.6182 18.7836 18.9214 19.1644 19.3032 19.5529 19.7427 19.8786 20.1259 20.1726 20.2780 20.6932 20.7523 21.0657 21.1611 21.3065 21.4655 21.5932 21.7507 21.8334 21.9931 22.3295 22.5440 22.7480 22.8081 22.9968 23.1058 23.2533 23.5441 23.6338 23.7459 23.9758 24.2436 24.2684 24.5162 24.6783 24.8669 24.9979 25.2018 25.3295 25.5473 25.7254 25.8371 26.0794 26.2403 26.3726 26.6393 26.8304 26.9776 27.0728 27.4180 27.5053 27.6930 27.8215 27.9776 28.1120 28.2433 28.4939 28.6492 28.9270 29.1020 29.1586 29.4252 29.5400 29.8669 29.9664 29.9871 30.2048 30.4287 30.5524 30.7358 31.0276 31.0998 31.3132 31.5049 31.8169 31.9367 32.0975 32.4100 32.5692 32.6671 32.7947 33.0413 33.0827 33.3396 33.5660 33.7674 33.8179 34.0868 34.2078 34.3242 34.5854 34.7866 35.0713 35.2371 35.4818 35.6332 35.7548 35.8577 35.8754 36.2003 36.4022 36.4701 36.7349 36.8938 37.2608 37.3316 37.4873 37.8011 37.9941 38.1513 38.3176 38.5739 38.9261 38.9991 39.2560 39.3281 39.7534 39.9486 39.9492 40.1014 40.3065 40.5279 40.8352 40.8972 41.0589 41.1506 41.3226 41.5549 41.5912 41.7395 41.9150 42.1948 42.2653 42.4550 42.7688 42.8225 42.9292 43.0124 43.1966 43.2885 43.4381 43.4910 43.6146 43.8841 44.2226 44.2868 44.3922 44.5242 44.6903 44.8004 44.9865 45.0403 45.2083 45.3738 45.4455 45.5420 45.6927 45.8591 46.0969 46.2294 46.3681 46.4685 46.6020 46.8369 47.0649 47.1555 47.3409 47.5790 47.8415 47.8848 48.0447 48.2329 48.3977 48.5078 48.5858 48.8122 49.0380 49.4026 49.5911 49.6683 49.8802 50.0630 50.1473 50.2193 50.3904 50.5355 51.1615 51.4192 51.6903 51.7201 52.1367 52.4881 52.6243 52.7054 53.1093 53.3490 53.4167 53.5384 54.2269 54.4228 54.6490 54.9523 54.9809 55.3409 55.6006 55.7889 55.8723 56.3208 56.7423 56.8058 57.0914 57.2505 57.2895 57.6127 57.8562 58.0368 58.3016 58.7024 58.7465 59.3269 59.5769 59.8135 60.0384 60.1600 60.5066 60.7268 60.8442 61.2238 61.3326 61.4485 61.8984 61.9496 62.5439 62.8128 63.2461 63.6733 63.8182 64.2440 64.4104 64.7640 64.8872 65.2135 65.3751 65.9362 66.0009 66.3825 66.5709 66.9572 67.0886 67.3776 67.4709 67.8077 68.0608 68.3809 68.7416 69.0753 69.1220 69.6462 69.6921 69.9105 70.5813 70.9439 71.2309 71.4521 71.4955 71.8757 71.9892 72.2849 72.8144 73.1737 73.4698 73.5859 74.0359 74.2172 74.6998 74.9184 75.1013 75.4008 75.5401 75.8074 76.0497 76.1341 76.2059 76.3169 76.4969 77.1374 77.4449 77.5769 77.7350 78.1203 78.2665 78.5032 78.6569 78.8700 78.9654 79.1457 79.2916 79.8406 79.9906 80.4370 80.5560 80.7131 80.8042 81.1007 81.3207 81.4973 81.6856 81.9305 82.1162 82.1525 82.3319 82.7086 82.8388 83.1290 83.2132 83.4643 83.6144 83.7640 83.8626 83.9570 84.4673 84.6247 84.9106 84.9802 85.1789 85.4332 85.5813 85.6867 86.0052 86.1100 86.2372 86.2975 86.4364 86.7114 87.0171 87.2191 87.2710 87.3732 87.6182 87.7343 87.8093 88.1951 88.4075 88.4679 88.5121 88.5868 88.8145 89.1029 89.3459 89.5734 89.8308 90.0212 90.1329 90.3021 90.5551 90.6224 90.6514 90.9792 91.2273 91.4405 91.5495 91.7186 92.0508 92.3309 92.4683 93.0032 93.3004 93.4614 93.7360 93.8279 94.2455 94.3193 94.5275 94.6661 94.8745 94.9722 95.2268 95.2829 95.4786 95.7447 95.9852 96.3329 96.7157 96.9471 97.1610 97.2975 97.6139 97.7252 98.0005 98.2504 98.3560 98.4492 98.7829 99.0826 99.2283 99.4041 99.8389 100.0573 100.2119 100.4486 100.8866 100.9814 101.1135 101.2200 101.2532 101.5328 101.7180 101.8276 102.1338 102.2551 102.5017 102.7051 102.7740 103.0647 103.4502 103.7853 103.8539 104.0371 104.3649 104.7797 105.3923 105.4139 105.4745 105.7229 105.9254 106.1338 106.3010 106.4903 106.6244 106.8531 106.9530 107.1019 107.2925 107.5555 107.7108 108.0735 108.2418 108.5512 108.8943 109.1292 109.4443 109.5597 109.8926 110.0148 110.3808 110.4987 110.7362 110.9387 111.0253 111.6071 111.6593 111.9872 112.2949 112.4215 112.7412 112.8841 113.1798 113.2303 113.4782 113.7140 113.7914 113.9927 114.0331 114.4132 114.5851 114.7688 114.8649 115.1170 115.3082 115.4050 115.8036 116.3203 116.4097 116.5358 116.9145 117.2934 117.3952 117.8423 118.1796 118.3866 118.5349 118.6703 119.0220 119.2140 119.4974 119.6736 119.9575 119.9965 120.2703 120.3921 120.6775 121.0531 121.2752 121.3777 121.7164 121.9281 122.6775 122.7529 123.2389 123.6663 123.7852 123.8336 124.2677 125.3323 126.0995 126.4544 126.8188 127.1792 127.2943 127.6310 127.8914 127.9617 128.6017 128.8409 129.0350 129.2742 129.4955 129.5886 129.9941 130.1712 130.4247 131.0690 131.1606 131.3775 132.0185 132.3665 132.7713 133.1996 133.4579 133.7079 133.7678 133.9871 134.1535 134.3095 134.3897 134.4786 134.8003 134.9017 135.1983 135.4657 135.9124 136.5803 136.9694 137.1915 137.2935 137.4302 138.4397 138.6539 138.6721 139.0382 139.9557 140.0988 140.9139 140.9805 141.4687 141.5130 142.1721 142.6662 142.8109 143.1214 143.4129 143.4927 143.6152 143.8021 143.9682 144.2700 144.3527 144.5913 145.0397 145.3903 145.7747 146.2876 147.1687 147.3274 147.5456 147.7789 148.1906 148.3123 148.3807 148.4927 148.5193 148.8807 149.0409 149.1508 149.3529 149.5257 149.9340 150.3161 150.4950 150.9468 151.1837 151.5470 152.3592 152.4935 152.8512 153.2134 153.4341 154.4787 154.5693 154.6091 154.8954 155.2312 155.5172 155.7357 156.1132 156.2623 156.6514 156.8963 157.0758 157.3370 158.3202 158.6569 159.0677 159.5052 159.7108 160.3806 160.9368 162.4845 162.8962 163.1272 163.5832 165.0666 166.1745 166.6172 166.9617 167.8148 168.4455 168.8167 169.1831 169.6801 170.6851 171.5721 171.9796 173.6680 176.8152 177.5643 179.0939 180.6579 182.7823 182.9108 183.5636 184.1872 184.7408 186.3446 186.7081 187.2734 187.4244 187.9990 188.3185 189.4679 189.9442 190.0301 190.2929 191.4945 191.6209 191.9699 192.7642 194.6492 195.3392 196.5463 197.3725 198.1957 198.5491 200.5390 201.0801 202.7365 211.9988 219.1460 230.9343 246.4817 247.0934 247.4124 256.2960 260.2828 261.4767 434.5107 524.7781 528.9102 621.1643 632.1221 634.7739 635.2692 635.8482 636.4050 637.3473 638.0713 644.6226 646.6138 647.5778 657.6925 877.3229 886.3062 897.2277 1201.6917 1204.1383 1205.4677 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 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 -0.144362 -0.438366 0.609604 -0.335138 -0.322839 -0.496527 0.076676 -0.105488 -0.149081 -0.040255 0.068603 0.301563 0.027954 -0.141929 -0.173838 0.011095 0.045050 -0.120289 -0.098981 -0.228541 -0.250358 0.147789 0.167880 0.153830 0.146740 0.113225 0.101463 0.093595 0.105949 0.167020 0.165903 0.078797 0.081670 0.106156 0.079352 0.104243 0.091833 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 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 16.1444 16.4384 14.3904 8.3351 8.3228 8.4965 6.9233 7.1055 7.1491 6.0403 5.9314 5.6984 5.9720 6.1419 6.1738 5.9889 5.9549 6.1203 6.0990 6.2285 6.2504 0.8522 0.8321 0.8462 0.8533 0.8868 0.8985 0.9064 0.8941 0.8330 0.8341 0.9212 0.9183 0.8938 0.9206 0.8958 0.9082 16.0000 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 -0.1444 -0.4384 0.6096 -0.3351 -0.3228 -0.4965 0.0767 -0.1055 -0.1491 -0.0403 0.0686 0.3016 0.0280 -0.1419 -0.1738 0.0111 0.0451 -0.1203 -0.0990 -0.2285 -0.2504 0.1478 0.1679 0.1538 0.1467 0.1132 0.1015 0.0936 0.1059 0.1670 0.1659 0.0788 0.0817 0.1062 0.0794 0.1042 0.0918 2.2841 2.0309 5.4409 2.0971 2.0402 2.0101 3.2378 2.8330 2.9678 3.9015 3.4281 4.2440 3.9906 3.9364 4.0016 3.8631 3.8285 3.9288 3.9200 3.9028 3.9411 1.0273 0.9992 1.0147 1.0160 0.9906 1.0090 1.0136 0.9905 0.9879 0.9864 1.0089 1.0082 1.0111 1.0185 1.0094 1.0014 2.2841 2.0309 5.4409 2.0971 2.0402 2.0101 3.2378 2.8330 2.9678 3.9015 3.4281 4.2440 3.9906 3.9364 4.0016 3.8631 3.8285 3.9288 3.9200 3.9028 3.9411 1.0273 0.9992 1.0147 1.0160 0.9906 1.0090 1.0136 0.9905 0.9879 0.9864 1.0089 1.0082 1.0111 1.0185 1.0094 1.0014 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1272 0.9834 1.8487 1.1958 1.1293 0.8495 0.8315 1.8789 1.0155 0.9234 1.1905 1.5872 1.1684 0.9776 0.9520 1.0057 1.2525 1.2706 1.3360 1.5037 0.9648 1.4938 0.9802 0.9552 0.9795 0.9943 0.9726 0.9819 0.9768 1.3430 0.9788 0.9787 0.9830 0.9871 0.9865 0.9860 0.9866 0.9893 0 2 0 9 1 2 2 3 2 4 3 15 4 16 5 11 6 7 6 9 6 11 7 8 8 12 9 21 9 22 10 11 10 12 10 13 12 14 13 17 13 23 14 18 14 24 15 19 15 25 15 26 16 20 16 27 16 28 17 18 17 29 18 30 19 31 19 32 19 33 20 34 20 35 20 36 -0.023162781 -1994.783696559924 -3.31995 0.80876 -2.51120 -13.63499 12.50236 -1.13263 14.37159 -12.89458 1.47700 3.12578 7.94510